  26
trans-LN ligand, E = -648.695898414 Hartree
 C       0.908046    1.876621    0.000104
 C       1.567466    3.102138    0.000072
 C       1.638242    0.686318   -0.000029
 C       2.954929    3.145626   -0.000110
 H       0.978888    4.012198    0.000186
 C       3.021216    0.736560   -0.000205
 H       1.115990   -0.261221    0.000013
 C       3.682612    1.963364   -0.000250
 H       3.466244    4.101209   -0.000139
 H       3.592327   -0.184906   -0.000305
 H       4.766306    1.993083   -0.000387
 C      -2.519683    0.932609    0.000077
 C      -3.187488   -0.287841    0.000014
 C      -3.246143    2.124856   -0.000090
 C      -4.571439   -0.327952   -0.000220
 H      -2.607114   -1.202788    0.000150
 C      -4.625978    2.085801   -0.000323
 H      -2.721944    3.071051   -0.000031
 C      -5.305939    0.859778   -0.000393
 H      -5.088908   -1.279338   -0.000270
 H      -5.193924    3.008309   -0.000450
 C      -6.735620    0.828186   -0.000634
 C      -7.935153    0.802888   -0.000823
 H      -9.000645    0.779605   -0.000860
 N      -1.101566    0.856431    0.000340
 N      -0.510329    1.946589    0.000314
  26
cis-LN ligand, E = -648.674486400 Hartree
 C      -1.324995    3.317783    0.092158
 C      -0.867743    4.061436    1.174632
 C      -2.182429    3.887926   -0.844488
 C      -1.326894    5.356979    1.360335
 H      -0.164023    3.614725    1.867642
 C      -2.609592    5.196049   -0.669215
 H      -2.501886    3.319908   -1.709380
 C      -2.196683    5.927610    0.438211
 H      -0.990089    5.928644    2.217397
 H      -3.269949    5.645164   -1.402111
 H      -2.540497    6.946448    0.574135
 C      -2.852388    0.986896   -0.281851
 C      -3.514360    0.395039   -1.351920
 C      -3.560806    1.378553    0.850682
 C      -4.890560    0.258474   -1.322033
 H      -2.945353    0.053253   -2.208550
 C      -4.933483    1.211331    0.891861
 H      -3.041554    1.802891    1.700820
 C      -5.617107    0.663816   -0.198118
 H      -5.409010   -0.180798   -2.165476
 H      -5.485632    1.509054    1.774892
 C      -7.037994    0.503896   -0.156666
 C      -8.229755    0.369270   -0.122761
 H      -9.288276    0.249569   -0.092399
 N      -1.419437    1.006932   -0.326181
 N      -0.747248    2.017351   -0.093376
  28
trans-LC ligand, E = -616.627961735 Hartree
 C      -1.198664    0.877017   -0.000142
 H      -0.770251   -0.121284   -0.000116
 C      -0.382481    1.936087   -0.000116
 H      -0.812791    2.933803   -0.000139
 C       1.085829    1.915046   -0.000056
 C       1.771746    3.133515   -0.000068
 C       1.841146    0.735947    0.000011
 C       3.159227    3.178819   -0.000013
 H       1.206233    4.059841   -0.000128
 C       3.225607    0.779373    0.000063
 H       1.347902   -0.228998    0.000023
 C       3.893055    2.000711    0.000052
 H       3.666394    4.137250   -0.000029
 H       3.790180   -0.146495    0.000118
 H       4.976796    2.030503    0.000090
 C      -2.665408    0.903005   -0.000203
 C      -3.358485   -0.311811   -0.000242
 C      -3.419752    2.083233   -0.000223
 C      -4.741939   -0.355771   -0.000300
 H      -2.799818   -1.241767   -0.000234
 C      -4.800495    2.048118   -0.000280
 H      -2.927170    3.048033   -0.000191
 C      -5.484561    0.826555   -0.000323
 H      -5.254043   -1.310676   -0.000334
 H      -5.363688    2.973893   -0.000290
 C      -6.914264    0.792417   -0.000386
 C      -8.114272    0.764661   -0.000425
 H      -9.179602    0.739489   -0.000366
  28
cis-LC ligand, E = -616.620890377 Hartree
 C      -1.476264    1.043234   -0.338712
 H      -0.919412    0.141289   -0.580889
 C      -0.752882    2.141689   -0.098039
 H       0.327253    2.015676   -0.098448
 C      -1.204136    3.524667    0.155168
 C      -0.521252    4.303967    1.092268
 C      -2.255519    4.109663   -0.554708
 C      -0.899605    5.616153    1.341110
 H       0.312850    3.872607    1.636399
 C      -2.628381    5.424005   -0.314797
 H      -2.778266    3.533323   -1.308731
 C      -1.957314    6.180579    0.639295
 H      -0.362687    6.200683    2.079989
 H      -3.443507    5.862252   -0.880072
 H      -2.250516    7.207531    0.826316
 C      -2.939960    0.861663   -0.311853
 C      -3.536266   -0.008505   -1.228120
 C      -3.757737    1.476290    0.640363
 C      -4.902573   -0.231427   -1.222480
 H      -2.918538   -0.515035   -1.962090
 C      -5.122254    1.251426    0.659511
 H      -3.318286    2.130718    1.382786
 C      -5.715683    0.399522   -0.277763
 H      -5.346078   -0.902265   -1.948634
 H      -5.739046    1.732470    1.409395
 C      -7.127371    0.168426   -0.260467
 C      -8.311770   -0.025289   -0.245860
 H      -9.363359   -0.197124   -0.232701
  72
trans-1N complex, E = -2163.45231651 Hartree
 C      -3.628295    0.346162   -1.619862
 C      -4.710599    1.202169   -1.779758
 C      -5.255206    1.450524   -3.035603
 C      -4.711143    0.829330   -4.155275
 C      -3.618784   -0.030204   -4.007329
 C      -3.084101   -0.261766   -2.758119
 P      -2.902242   -0.028039    0.009182
 C      -3.564652    1.228975    1.148157
 C      -2.871792    2.424385    1.315061
 C      -3.354049    3.430175    2.142260
 C      -4.550869    3.238577    2.828686
 C      -5.249441    2.038916    2.678325
 C      -4.761447    1.049488    1.848424
 C      -3.651264   -1.607306    0.522525
 C      -3.019602   -2.370599    1.500060
 C      -3.568432   -3.562908    1.952986
 C      -4.771011   -4.013230    1.412804
 C      -5.408607   -3.261880    0.423806
 C      -4.854832   -2.075029   -0.013303
 H      -5.146783    1.696835   -0.920073
 H      -6.095040    2.126402   -3.120787
 O      -5.163318    0.999039   -5.418703
 H      -3.199143   -0.498917   -4.889530
 H      -2.227650   -0.921232   -2.665792
 H      -1.931810    2.583250    0.797357
 H      -2.786098    4.344261    2.247607
 O      -5.105912    4.147901    3.661670
 H      -6.174379    1.900705    3.225650
 H      -5.317855    0.124702    1.751232
 H      -2.076133   -2.040173    1.921291
 H      -3.047111   -4.128575    2.712916
 O      -5.387790   -5.160731    1.775949
 H      -6.339001   -3.629113    0.007076
 H      -5.364113   -1.510532   -0.785598
 C      -4.785535   -5.973378    2.773347
 C      -4.438468    5.385653    3.863094
 C      -6.267749    1.864779   -5.636859
 H      -5.058576    5.949669    4.554400
 H      -4.343547    5.938826    2.926166
 H      -3.450711    5.232837    4.303289
 H      -5.446072   -6.826498    2.901668
 H      -4.699102   -5.435543    3.719971
 H      -3.800459   -6.321591    2.455292
 H      -6.454394    1.846558   -6.707102
 H      -6.034895    2.885677   -5.326327
 H      -7.155406    1.511592   -5.107414
 Au     -0.558436   -0.093712   -0.036035
 C       1.448184   -0.156012   -0.086588
 C       2.662538   -0.199766   -0.124939
 C       4.089076   -0.249287   -0.171299
 C       4.861029    0.742470    0.457391
 C       6.239778    0.703934    0.416492
 C       6.886172   -0.334411   -0.258554
 C       4.749937   -1.283840   -0.843153
 C       6.132942   -1.323549   -0.884428
 H       4.358688    1.547478    0.980555
 H       6.826618    1.471642    0.903192
 H       6.648307   -2.123119   -1.403888
 H       4.169514   -2.056219   -1.332930
 N       8.292501   -0.471960   -0.364561
 N       8.962914    0.414614    0.187816
 C      10.372523    0.273595    0.079019
 C      11.124192    1.264676    0.703180
 C      12.510993    1.220585    0.656713
 C      13.147268    0.185215   -0.014520
 C      12.393960   -0.806609   -0.639713
 C      11.011007   -0.768274   -0.596763
 H      10.606934    2.063850    1.221366
 H      13.093279    1.994023    1.144060
 H      14.230039    0.147321   -0.053167
 H      10.418041   -1.533738   -1.079462
 H      12.892823   -1.614128   -1.163657
  72
cis-1N complex, E = -2163.43058469 Hartree
 Au     -0.251437   -0.377143    0.017453
 C       1.726342   -0.726026    0.030177
 C       2.921985   -0.945122    0.036598
 C       4.327926   -1.203070    0.044783
 C       4.898318   -2.043690    1.009302
 C       6.256180   -2.308360    1.002778
 C       7.082208   -1.693447    0.067743
 C       5.167358   -0.635825   -0.923004
 C       6.530791   -0.869620   -0.910359
 H       4.262345   -2.504412    1.755513
 H       6.688798   -2.985381    1.730504
 H       7.161625   -0.422383   -1.668265
 H       4.739178   -0.002620   -1.690751
 N       8.460743   -2.084324    0.062748
 N       9.396905   -1.280431   -0.019045
 P      -2.562630    0.019936    0.003928
 C      -3.144140    0.889995    1.495876
 C      -3.547468   -1.510152   -0.078115
 C      -4.096862    1.899981    1.451083
 C      -4.537606    2.528735    2.611110
 C      -4.019935    2.139457    3.842401
 C      -3.057385    1.127473    3.899528
 C      -2.624009    0.517733    2.741685
 H      -4.510328    2.218291    0.501439
 H      -5.277109    3.314108    2.535674
 H      -2.655968    0.841780    4.864591
 H      -1.866580   -0.256294    2.805791
 C      -3.066530   -2.587927   -0.815670
 C      -3.797753   -3.761707   -0.941399
 C      -5.034456   -3.870199   -0.309579
 C      -5.522455   -2.800008    0.442890
 H      -2.099353   -2.523380   -1.302601
 H      -3.389642   -4.577941   -1.521441
 C      -2.280230    2.061247   -1.859770
 C      -2.664101    2.890351   -2.905440
 C      -3.896996    2.690122   -3.522285
 C      -4.729435    1.658649   -3.083765
 C      -4.338045    0.845451   -2.038865
 C      -3.106720    1.037608   -1.405350
 H      -4.998836    0.048592   -1.718715
 H      -5.681498    1.509116   -3.579129
 H      -1.311654    2.222044   -1.398506
 H      -1.993601    3.673818   -3.230793
 O      -4.378970    2.682093    5.028247
 O      -4.365345    3.434232   -4.549903
 O      -5.823739   -4.967088   -0.361921
 C      -5.349979    3.718440    5.037384
 H      -5.480404    3.995999    6.079758
 H      -6.302435    3.369063    4.632702
 H      -5.004775    4.586187    4.471074
 C      -3.564625    4.499649   -5.041495
 H      -4.133438    4.952040   -5.849179
 H      -2.613261    4.130208   -5.430208
 H      -3.381396    5.244983   -4.264466
 C      -5.380555   -6.091888   -1.107858
 H      -6.163225   -6.839566   -1.013090
 H      -4.447552   -6.489726   -0.702931
 H      -5.246965   -5.837610   -2.161577
 C      -4.787514   -1.636776    0.555259
 H      -6.481885   -2.902505    0.935978
 H      -5.182927   -0.820772    1.148864
 C       8.571201    0.758344    1.111020
 C       8.545790    2.143230    1.185984
 C       9.220510    0.142651    0.044573
 H       8.099239    0.160567    1.881069
 H       8.047039    2.623800    2.019859
 C       9.152346    2.912136    0.199389
 C       9.871701    0.905707   -0.918364
 C       9.813355    2.290212   -0.853416
 H       9.122060    3.993941    0.259072
 H      10.410487    0.407876   -1.716552
 H      10.300682    2.884690   -1.617676
  60
trans-2N complex, E = -2117.67432600 Hartree
 C      -4.036230   -1.158059   -1.147996
 C      -5.209696   -0.860608   -1.839315
 C      -5.787193   -1.795291   -2.686741
 C      -5.172558   -3.022845   -2.824767
 C      -4.007415   -3.353208   -2.161172
 C      -3.438460   -2.407337   -1.323332
 P      -3.258025    0.027384    0.001476
 C      -3.920262    1.662030   -0.470414
 C      -3.292484    2.357662   -1.505609
 C      -3.770948    3.588926   -1.923185
 C      -4.875727    4.113423   -1.281021
 C      -5.516192    3.462410   -0.247259
 C      -5.030168    2.226228    0.155456
 C      -3.977826   -0.334770    1.639772
 C      -3.327010    0.154130    2.774327
 C      -3.845639   -0.069771    4.039450
 C      -5.014387   -0.797715    4.148145
 C      -5.680509   -1.306523    3.052544
 C      -5.153161   -1.068256    1.791086
 H      -5.683110    0.107125   -1.728061
 H      -6.696014   -1.577531   -3.233667
 H      -3.554476   -4.325711   -2.307821
 H      -2.515520   -2.647826   -0.807967
 H      -2.417107    1.940769   -1.990923
 H      -3.294328    4.140028   -2.724158
 H      -6.375077    3.915501    0.231832
 H      -5.525122    1.709127    0.968141
 H      -2.402285    0.711579    2.676098
 H      -3.351472    0.302390    4.928116
 H      -6.590414   -1.878123    3.186139
 H      -5.668047   -1.466501    0.925608
 Au     -0.917737   -0.061731   -0.014155
 C       1.086635   -0.144724   -0.020221
 C       2.300517   -0.205522   -0.020387
 C       3.727033   -0.276541   -0.018062
 C       4.502341    0.895261   -0.020984
 C       5.881031    0.836315   -0.017026
 C       6.523257   -0.404251   -0.010022
 C       4.383493   -1.512266   -0.011557
 C       5.766370   -1.572337   -0.007560
 H       4.003088    1.856914   -0.026064
 H       6.470736    1.743439   -0.019002
 H       6.278737   -2.527391   -0.002098
 H       3.800169   -2.424987   -0.009282
 N       7.929282   -0.582066   -0.004430
 N       8.603009    0.460285   -0.006761
 C      10.012115    0.278717   -0.000201
 C      10.767158    1.447767   -0.006732
 C      12.153826    1.381675   -0.000894
 C      12.786550    0.146012    0.011784
 C      12.029853   -1.024228    0.018543
 C      10.647005   -0.964925    0.012553
 H      10.252609    2.401636   -0.016386
 H      12.738781    2.294115   -0.006088
 H      13.869225    0.090172    0.016572
 H      10.051587   -1.868253    0.017872
 H      12.526028   -1.988160    0.028633
 F      -5.521332   -1.026105    5.377489
 F      -5.343190    5.315513   -1.677403
 F      -5.728848   -3.935864   -3.647672
  60
cis-2N complex, E = -2117.65259766 Hartree
 C       3.885971    1.437676    0.156688
 C       5.075873    1.627203   -0.543614
 C       5.814305    2.791041   -0.380811
 C       5.342391    3.750162    0.491092
 C       4.165996    3.601150    1.199415
 C       3.435725    2.437352    1.021294
 P       2.892992   -0.086652   -0.000169
 C       3.481386   -0.895021   -1.527951
 C       2.914649   -0.508213   -2.744032
 C       3.343545   -1.070339   -3.935528
 C       4.335829   -2.029851   -3.886430
 C       4.912227   -2.446686   -2.704479
 C       4.477783   -1.869483   -1.519453
 C       3.444942   -1.166338    1.364489
 C       2.618275   -2.221417    1.754876
 C       3.005995   -3.088604    2.763753
 C       4.223964   -2.874311    3.378449
 C       5.063532   -1.836794    3.028903
 C       4.665208   -0.980466    2.012238
 H       5.437310    0.869921   -1.228279
 H       6.738490    2.954351   -0.920897
 H       3.828878    4.385036    1.865979
 H       2.502930    2.313959    1.559773
 H       2.125821    0.235273   -2.766550
 H       2.912930   -0.780612   -4.885841
 H       5.682436   -3.207765   -2.713554
 H       4.922955   -2.192514   -0.586559
 H       1.658014   -2.369497    1.273968
 H       2.375020   -3.910684    3.077573
 H       6.006542   -1.702971    3.544014
 H       5.316480   -0.161305    1.733322
 Au      0.584753    0.311141   -0.004900
 C      -1.390057    0.663959   -0.024437
 C      -2.584179    0.888437   -0.046321
 C      -3.988466    1.154272   -0.075005
 C      -4.821453    0.509441   -0.998558
 C      -6.182848    0.754009   -1.023139
 C      -6.737829    1.665721   -0.128639
 C      -4.562094    2.080587    0.805217
 C      -5.917451    2.353949    0.758999
 H      -4.390049   -0.192447   -1.702081
 H      -6.809029    0.246515   -1.746141
 H      -6.352510    3.095966    1.418689
 H      -3.930591    2.600775    1.515256
 N      -8.112149    2.067298   -0.187735
 N      -9.055613    1.268178   -0.207423
 C      -8.894826   -0.144249   -0.009495
 C      -9.543422   -0.987778   -0.904660
 C      -9.499512   -2.360625   -0.710290
 C      -8.856055   -2.887461    0.403520
 C      -8.252473   -2.035424    1.321251
 C      -8.263121   -0.663428    1.117135
 H     -10.068744   -0.561738   -1.751859
 H      -9.984499   -3.019498   -1.421362
 H      -8.837329   -3.959204    0.564121
 H      -7.793572   -0.000247    1.833184
 H      -7.767706   -2.440632    2.202080
 F       4.605245   -3.710430    4.366342
 F       4.753371   -2.587089   -5.042149
 F       6.055529    4.883942    0.654038
  60
trans-3N complex, E = -1819.91315857 Hartree
 Au      1.326817   -0.035480   -0.005966
 C      -0.678672   -0.114806   -0.008066
 C      -6.115016   -0.389500   -0.004556
 C      -3.318839   -0.252678   -0.006872
 C      -1.892618   -0.177537   -0.007533
 C      -5.354228   -1.555096   -0.008986
 H      -5.863457   -2.511858   -0.011389
 C      -3.971585   -1.490503   -0.010226
 H      -3.385261   -2.401301   -0.013620
 C      -4.098193    0.916537   -0.002557
 H      -3.602045    1.879809    0.000006
 C      -5.476678    0.853138   -0.001375
 H      -6.069260    1.758394    0.002061
 C       4.387329    0.331722   -1.654768
 C       3.777535   -0.264293   -2.759777
 C       4.310168   -0.094067   -4.029194
 H       2.879724   -0.859056   -2.630386
 H       3.829390   -0.560995   -4.881047
 P       3.669151    0.038318   -0.000561
 C       4.349045    1.356049    1.066853
 C       5.505789    1.175325    1.822553
 C       3.690975    2.586335    1.104776
 C       6.001857    2.214697    2.599407
 H       6.022809    0.223227    1.812431
 C       4.192541    3.624334    1.876131
 H       2.780075    2.734192    0.534689
 C       5.348633    3.439414    2.625058
 H       6.900465    2.063988    3.186583
 H       3.674487    4.576142    1.899001
 H       5.736368    4.248851    3.233085
 C       4.429552   -1.512324    0.595765
 C       5.584038   -2.042635    0.023706
 C       3.833684   -2.170539    1.672854
 C       6.139259   -3.212094    0.528135
 H       6.053326   -1.549674   -0.819229
 C       4.394488   -3.333756    2.178843
 H       2.924940   -1.777033    2.115538
 C       5.548130   -3.856475    1.606263
 H       7.035597   -3.619385    0.074618
 H       3.924775   -3.837315    3.015881
 H       5.982352   -4.769458    1.997598
 C       5.527350    1.111475   -1.840347
 H       6.006742    1.590075   -0.994767
 C       6.054451    1.285597   -3.113757
 H       6.939527    1.896584   -3.249113
 C       5.449281    0.681811   -4.207711
 H       5.861261    0.820200   -5.200867
 C      -9.606303    0.281062    0.001945
 C     -10.365797    1.447243    0.004253
 C     -10.236566   -0.964995    0.001635
 C     -11.752225    1.375878    0.006061
 H      -9.854864    2.403107    0.004571
 C     -11.619205   -1.029573    0.003536
 H      -9.637757   -1.866091   -0.000001
 C     -12.380337    0.137795    0.005722
 H     -12.340600    2.286135    0.007791
 H     -12.111719   -1.995440    0.003382
 H     -13.462804    0.077846    0.007216
 N      -7.520305   -0.571966   -0.003345
 N      -8.197828    0.467965    0.000351
  60
cis-3N complex, E = -1819.89137787 Hartree
 Au     -0.965017    0.284920    0.023839
 C       1.009833    0.642815    0.044648
 C       6.360091    1.636083    0.122170
 C       3.608938    1.130977    0.084725
 C       2.204245    0.866934    0.062754
 C       5.537097    2.320782   -0.765799
 H       5.970851    3.057355   -1.432437
 C       4.180896    2.050330   -0.803970
 H       3.547332    2.567250   -1.514566
 C       4.444871    0.490517    1.008768
 H       4.015093   -0.205733    1.718859
 C       5.806976    0.731808    1.025356
 H       6.435253    0.227467    1.748751
 C      -3.726662   -1.643110   -0.905456
 C      -3.043499   -1.938674   -2.086319
 C      -3.376009   -3.065211   -2.823857
 H      -2.244641   -1.290016   -2.429347
 H      -2.839989   -3.285820   -3.739754
 P      -3.272740   -0.123953    0.003088
 C      -3.987269   -0.320949    1.673052
 C      -5.258542    0.150727    1.995025
 C      -3.235979   -0.983704    2.644742
 C      -5.773656   -0.045105    3.270115
 H      -5.850658    0.676391    1.255430
 C      -3.755728   -1.183501    3.915270
 H      -2.238637   -1.340366    2.411148
 C      -5.025286   -0.713657    4.229614
 H      -6.761977    0.328218    3.512640
 H      -3.164455   -1.699077    4.663196
 H      -5.428369   -0.863774    5.224704
 C      -4.233510    1.218432   -0.780630
 C      -5.338934    0.965394   -1.590218
 C      -3.849161    2.538366   -0.538751
 C      -6.054626    2.019396   -2.144405
 H      -5.644716   -0.053438   -1.795985
 C      -4.569826    3.588564   -1.087764
 H      -2.980674    2.748502    0.076210
 C      -5.673420    3.330164   -1.892256
 H      -6.911248    1.812890   -2.775717
 H      -4.263582    4.610087   -0.893956
 H      -6.232242    4.151243   -2.326735
 C      -4.735219   -2.498412   -0.466509
 H      -5.268495   -2.289269    0.453062
 C      -5.060989   -3.630151   -1.203632
 H      -5.844682   -4.291625   -0.852545
 C      -4.385156   -3.913098   -2.382696
 H      -4.640017   -4.797306   -2.955805
 C       8.511102   -0.181444    0.005739
 C       9.162033   -1.020107    0.903784
 C       7.872131   -0.707331   -1.113679
 C       9.113336   -2.394256    0.719968
 H       9.692906   -0.589200    1.745044
 C       7.856586   -2.080778   -1.307400
 H       7.400530   -0.048274   -1.832190
 C       8.462608   -2.927628   -0.386474
 H       9.600172   -3.049140    1.433467
 H       7.365929   -2.491227   -2.182523
 H       8.439939   -4.000494   -0.538871
 N       7.735861    2.033858    0.171138
 N       8.677024    1.231985    0.192120
  53
trans-4N complex, E = -1245.79572297 Hartree
 Au      2.517331    0.083753   -0.005166
 C       0.514644    0.154179    0.008569
 C      -0.700828    0.204591    0.020172
 C      -2.127277    0.263120    0.034540
 C      -2.895105   -0.897762   -0.162723
 C      -4.274072   -0.851399   -0.149752
 C      -4.926763    0.365636    0.062381
 C      -2.795194    1.475138    0.245613
 C      -4.178403    1.522862    0.258954
 H      -2.388408   -1.841357   -0.327080
 H      -4.856456   -1.750440   -0.302475
 H      -4.698149    2.459870    0.422394
 H      -2.219196    2.379559    0.399517
 N      -6.333440    0.528865    0.096143
 N      -7.000012   -0.503479   -0.079604
 C      -8.410392   -0.334668   -0.044433
 C      -9.157859   -1.492257   -0.239718
 C     -10.544948   -1.437277   -0.223828
 C     -11.186023   -0.224088   -0.012603
 C     -10.437020    0.934733    0.182750
 C      -9.053742    0.886342    0.168016
 H      -8.636979   -2.428643   -0.402807
 H     -11.123748   -2.340913   -0.376233
 H     -12.269044   -0.176949    0.000552
 H      -8.464255    1.780965    0.318853
 H     -10.939501    1.881235    0.347516
 C       6.665724   -0.834113    0.016377
 C       6.760308    0.509411   -0.045852
 N       5.472322    1.004587   -0.064322
 C       4.576289   -0.007005   -0.014582
 N       5.319235   -1.134563    0.034160
 H       7.433357   -1.587739    0.048724
 H       7.623008    1.153309   -0.078891
 C       4.776480   -2.503625    0.104116
 C       5.160384   -3.163336    1.421541
 H       6.239976   -3.310406    1.500560
 H       4.686292   -4.143336    1.494557
 H       4.832204   -2.562224    2.270899
 C       5.206843   -3.312392   -1.111881
 H       3.694929   -2.371352    0.076233
 H       4.729615   -4.293268   -1.088323
 H       6.287492   -3.470925   -1.131655
 H       4.915322   -2.814090   -2.037699
 C       5.177417    2.452512   -0.133429
 C       4.448449    2.809314   -1.421341
 H       4.997934    2.455113   -2.295207
 H       4.350398    3.893679   -1.496952
 H       3.447197    2.376499   -1.444349
 C       4.452525    2.932809    1.116097
 H       6.162508    2.921097   -0.157593
 H       5.003308    2.662356    2.018601
 H       3.450033    2.507485    1.182814
 H       4.357696    4.019772    1.087621
  53
cis-4N complex, E = -1245.77387944 Hartree
 Au     -2.073628   -0.180422   -0.087124
 C      -0.106888   -0.489252   -0.318447
 C       1.086652   -0.674043   -0.462856
 C       2.489316   -0.889823   -0.631407
 C       3.326362    0.141725   -1.078226
 C       4.687498   -0.055781   -1.226319
 C       5.240414   -1.302457   -0.943628
 C       3.061480   -2.142101   -0.371253
 C       4.416572   -2.353075   -0.553299
 H       2.897163    1.109603   -1.308033
 H       5.315378    0.755023   -1.573952
 H       4.849576   -3.332095   -0.382308
 H       2.428246   -2.956968   -0.041614
 N       6.615072   -1.616693   -1.196723
 N       7.557851   -0.921636   -0.799475
 C       7.395464    0.187607    0.096894
 C       8.042963    1.372469   -0.235261
 C       7.998320    2.448785    0.638910
 C       7.354708    2.325909    1.864778
 C       6.751975    1.122219    2.211854
 C       6.763792    0.051635    1.329975
 H       8.568123    1.444655   -1.180911
 H       8.482728    3.380190    0.369009
 H       7.335002    3.161636    2.554693
 H       6.294056   -0.885783    1.601404
 H       6.266664    1.015233    3.175232
 C      -6.080093    1.212634    0.149177
 C      -6.288350   -0.056692    0.553005
 N      -5.062583   -0.690432    0.542575
 C      -4.093261    0.161960    0.139289
 N      -4.728215    1.330517   -0.100330
 H      -6.771944    2.026979    0.021108
 H      -7.192836   -0.562632    0.845509
 C      -4.076233    2.568171   -0.566218
 C      -4.231605    3.675863    0.466673
 H      -5.276009    3.972229    0.588058
 H      -3.673077    4.557099    0.147352
 H      -3.847335    3.362826    1.438666
 C      -4.598814    2.962926   -1.940602
 H      -3.021259    2.307366   -0.649790
 H      -4.047665    3.829666   -2.308674
 H      -5.656890    3.232658   -1.908429
 H      -4.472423    2.149657   -2.656853
 C      -4.897202   -2.108037    0.931473
 C      -4.404660   -2.951303   -0.236319
 H      -5.050902   -2.831938   -1.107619
 H      -4.407166   -4.005069    0.048043
 H      -3.386999   -2.680309   -0.521426
 C      -4.029414   -2.244766    2.174755
 H      -5.908461   -2.431868    1.183290
 H      -4.413287   -1.631166    2.991568
 H      -2.998729   -1.947979    1.974714
 H      -4.024231   -3.285417    2.503758
  59
trans-5N complex, E = -1399.38537248 Hartree
 Au      1.774927    0.131950   -0.000196
 C      -0.227443    0.198830    0.013202
 C      -1.442966    0.241686    0.023727
 C      -2.869978    0.288511    0.036437
 C      -3.627022   -0.880335   -0.154618
 C      -5.006350   -0.846081   -0.143384
 C      -5.669851    0.366409    0.060747
 C      -3.548458    1.495864    0.239491
 C      -4.932116    1.531416    0.251100
 H      -3.111770   -1.820346   -0.312739
 H      -5.580657   -1.751066   -0.291349
 H      -5.460337    2.464729    0.408275
 H      -2.980633    2.406254    0.388420
 N      -7.078167    0.517155    0.091970
 N      -7.734731   -0.522493   -0.078053
 C      -9.146675   -0.367105   -0.045755
 C      -9.882559   -1.533166   -0.234533
 C     -11.270128   -1.491569   -0.220809
 C     -11.923196   -0.283310   -0.018265
 C     -11.185772    0.883989    0.170588
 C      -9.802082    0.848959    0.157969
 H      -9.352358   -2.465457   -0.390878
 H     -11.839936   -2.401735   -0.368129
 H     -13.006639   -0.246607   -0.006845
 H      -9.221507    1.750209    0.303781
 H     -11.697676    1.826583    0.328575
 N       4.711585    1.064496   -0.059003
 C       3.834683    0.038578   -0.009896
 N       4.558993   -1.102792    0.036317
 C       3.958637   -2.450159    0.097607
 C       4.303995   -3.151006    1.405476
 H       5.365252   -3.388415    1.487040
 H       3.750286   -4.089010    1.469858
 H       4.024767   -2.534640    2.261436
 C       4.299383   -3.266346   -1.143022
 H       2.885680   -2.259251    0.090479
 H       3.740425   -4.203291   -1.123135
 H       5.359085   -3.516541   -1.204121
 H       4.022330   -2.727288   -2.050325
 C       4.378069    2.503901   -0.120456
 C       3.634439    2.850311   -1.403390
 H       4.186231    2.509863   -2.281275
 H       3.515972    3.932951   -1.474419
 H       2.641027    2.399893   -1.423891
 C       3.654569    2.963564    1.138236
 H       5.344700    3.004817   -0.150637
 H       4.221002    2.703158    2.034012
 H       2.662385    2.516480    1.214927
 H       3.535343    4.048234    1.114106
 C       5.920004   -0.809884    0.018023
 C       6.015663    0.579750   -0.043594
 C       7.062523   -1.606138    0.049625
 C       8.288527   -0.965911    0.016668
 C       8.381246    0.429874   -0.045931
 C       7.248788    1.223631   -0.076863
 H       7.011800   -2.684360    0.098716
 H       9.195100   -1.558818    0.040103
 H       9.358026    0.898081   -0.070431
 H       7.333538    2.301398   -0.124978
  59
cis-5N complex, E = -1399.36353482 Hartree
 Au     -1.372388   -0.309223   -0.146177
 C       0.603954   -0.580900   -0.333819
 C       1.803597   -0.741763   -0.451918
 C       3.214055   -0.926703   -0.589840
 C       4.029199    0.105447   -1.073884
 C       5.397384   -0.060553   -1.192567
 C       5.979644   -1.276176   -0.841813
 C       3.815823   -2.148532   -0.261285
 C       5.178959   -2.329749   -0.413153
 H       3.577353    1.048797   -1.356241
 H       6.008140    0.750119   -1.569736
 H       5.635824   -3.286874   -0.188712
 H       3.199981   -2.964155    0.098082
 N       7.366476   -1.562749   -1.059602
 N       8.283029   -0.824220   -0.679951
 C       8.075111    0.319386    0.162183
 C       8.694841    1.505868   -0.214180
 C       8.605495    2.619208    0.608664
 C       7.945137    2.534005    1.828822
 C       7.370542    1.330639    2.221699
 C       7.426960    0.221716    1.390335
 H       9.233561    1.549799   -1.153912
 H       9.068195    3.550815    0.303661
 H       7.890563    3.399453    2.479065
 H       6.979071   -0.715406    1.697392
 H       6.872415    1.253849    3.181406
 N      -4.348648   -0.892566    0.403897
 C      -3.402726   -0.001045    0.037324
 N      -4.031915    1.172914   -0.198570
 C      -3.335366    2.402766   -0.624863
 C      -3.459967    3.501713    0.422942
 H      -4.482104    3.866371    0.529957
 H      -2.836295    4.348890    0.133176
 H      -3.118939    3.149009    1.397546
 C      -3.774679    2.833110   -2.018736
 H      -2.288189    2.105716   -0.678370
 H      -3.158472    3.670855   -2.349059
 H      -4.815418    3.157269   -2.049658
 H      -3.648906    2.018644   -2.733822
 C      -4.129257   -2.311714    0.757117
 C      -3.595473   -3.105519   -0.427784
 H      -4.237603   -2.985400   -1.302056
 H      -3.564304   -4.165939   -0.171269
 H      -2.585136   -2.793144   -0.695804
 C      -3.273632   -2.449872    2.009212
 H      -5.123757   -2.689916    0.989902
 H      -3.690603   -1.871748    2.835658
 H      -2.250868   -2.113242    1.833554
 H      -3.237090   -3.498049    2.311290
 C      -5.400568    1.037380    0.018174
 C      -5.601379   -0.287100    0.404751
 C      -6.469966    1.924362   -0.082958
 C      -7.731526    1.440683    0.214749
 C      -7.929752    0.110240    0.603717
 C      -6.870191   -0.773251    0.704718
 H      -6.337897    2.954473   -0.381440
 H      -8.583058    2.107009    0.144968
 H      -8.931562   -0.234949    0.829882
 H      -7.036121   -1.799151    1.006474

  51
trans,trans-6N complex, E = -1432.08566315 Hartree
 C      13.704894   -0.098148    0.288929
 C      13.062341   -1.148836    0.929792
 C      11.675425   -1.211218    0.934486
 C      10.929115   -0.223385    0.298773
 C      11.574045    0.833843   -0.346251
 C      12.957172    0.890574   -0.347615
 H      14.787774   -0.045934    0.282974
 H      13.639872   -1.920199    1.426124
 H      11.153677   -2.022697    1.428546
 H      10.985447    1.596759   -0.838262
 H      13.460392    1.710395   -0.847859
 N       9.518645   -0.383858    0.363671
 N       8.854136    0.499119   -0.202534
 C       6.790883   -0.704917    0.502688
 C       5.412416   -0.758507    0.498898
 C       4.646962    0.229700   -0.145979
 C       5.320252    1.276866   -0.787411
 C       6.703137    1.331986   -0.784106
 H       4.902479   -1.573373    0.999005
 H       4.747289    2.047039   -1.289324
 C       7.448222    0.346015   -0.142715
 H       7.369899   -1.470596    1.002009
 H       7.225625    2.141789   -1.280388
 C       3.221733    0.162591   -0.145273
 C       2.005643    0.098170   -0.143871
 Au      0.000001    0.000259   -0.143556
 C      -6.790947    0.704419    0.503399
 N      -8.854093   -0.499285   -0.202700
 C      -7.448196   -0.346047   -0.142854
 C      -5.412484    0.758162    0.499601
 C      -6.703026   -1.331424   -0.785063
 H      -7.370019    1.469605    1.003408
 C      -5.320150   -1.276125   -0.788411
 C      -4.646948   -0.229416   -0.146140
 H      -4.902616    1.572643    1.000402
 H      -7.225448   -2.140892   -1.281959
 C     -13.062471    1.148327    0.929513
 H      -4.747114   -2.045814   -1.290984
 N      -9.518692    0.383533    0.363651
 C     -10.929147    0.222894    0.298811
 C     -13.704909    0.097338    0.289031
 C     -11.573960   -0.834646   -0.345814
 C     -12.957079   -0.891535   -0.347148
 C      -3.221726   -0.162158   -0.145405
 H     -13.640083    1.919804    1.425573
 H     -14.787782    0.044993    0.283102
 C      -2.005638   -0.097681   -0.143963
 H     -13.460210   -1.711604   -0.847075
 H     -10.985273   -1.597681   -0.837528
 C     -11.675562    1.210859    0.934191
 H     -11.153907    2.022567    1.427972
  51
cis,trans-6N complex, E = -1432.06388863 Hartree
 C      13.269657    0.421880    0.025381
 C      12.431853    1.513897   -0.192418
 C      11.056536    1.357163   -0.175826
 C      10.510581    0.094003    0.061274
 C      11.346982   -0.997029    0.278306
 C      12.725500   -0.833500    0.260789
 H      14.345652    0.553740    0.010570
 H      12.858377    2.493577   -0.376469
 H      10.398931    2.199586   -0.344402
 H      10.901185   -1.968172    0.459751
 H      13.373197   -1.685866    0.430573
 N       9.117775   -0.185094    0.100447
 N       8.371632    0.789818   -0.085674
 C       6.425871   -0.742261    0.182003
 C       5.055020   -0.895871    0.194220
 C       4.197404    0.197718   -0.022731
 C       4.770653    1.454853   -0.251689
 C       6.145857    1.610350   -0.264149
 H       4.623066   -1.873421    0.372899
 H       4.126278    2.309110   -0.420568
 C       6.982786    0.518521   -0.049266
 H       7.075815   -1.590901    0.349966
 H       6.590900    2.582673   -0.441820
 C       2.781095    0.025078   -0.010544
 C       1.573086   -0.129173   -0.001968
 Au     -0.417022   -0.397459    0.007295
 C      -7.216318   -0.588882    0.956131
 N      -9.196369   -1.748164    0.005966
 C      -7.803362   -1.415780    0.000929
 C      -5.844279   -0.413359    0.963909
 C      -7.002212   -2.091589   -0.914033
 H      -7.826266   -0.094201    1.701536
 C      -5.634542   -1.884452   -0.926975
 C      -5.026722   -1.041116    0.013348
 H      -5.389719    0.221707    1.714853
 H      -7.463093   -2.770935   -1.622166
 C     -10.372940    2.677083    0.929746
 H      -5.018590   -2.392999   -1.658898
 N     -10.099959   -0.907308    0.090640
 C      -9.868617    0.507984    0.028772
 C      -9.695959    3.273344   -0.127669
 C      -9.203707    1.098677   -1.042269
 C      -9.125741    2.481486   -1.117900
 C      -3.612363   -0.841419    0.014800
 H     -10.831361    3.289765    1.697575
 H      -9.623791    4.353168   -0.187494
 C      -2.406565   -0.672667    0.013226
 H      -8.613103    2.942423   -1.954451
 H      -8.758060    0.482681   -1.813713
 C     -10.483241    1.295665    0.995862
 H     -11.034149    0.818917    1.798707
  51
cis,cis-6N complex, E = -1432.04210683 Hartree
 C      -9.462810    2.596427   -1.424155
 C      -8.772469    1.572421   -2.062602
 C      -8.765360    0.292004   -1.529338
 C      -9.465311    0.036116   -0.353388
 C     -10.198042    1.044702    0.262522
 C     -10.173675    2.329716   -0.259904
 H      -9.457099    3.597037   -1.840750
 H      -8.232285    1.771337   -2.981145
 H      -8.226152   -0.504786   -2.026893
 H     -10.772962    0.816548    1.152898
 H     -10.725135    3.121088    0.234772
 N      -9.607292   -1.292239    0.171651
 N      -8.647029   -2.033385    0.415181
 C      -6.818912   -0.460035    1.005669
 C      -5.465440   -0.175032    1.013866
 C      -4.543680   -1.010208    0.366550
 C      -5.027318   -2.166725   -0.260626
 C      -6.375908   -2.474207   -0.238566
 H      -5.107225    0.709880    1.526122
 H      -4.329681   -2.834867   -0.751115
 C      -7.281888   -1.604204    0.359656
 H      -7.511060    0.199856    1.513480
 H      -6.740139   -3.387039   -0.696270
 C      -3.149409   -0.699777    0.362825
 C      -1.961379   -0.433239    0.359589
 Au     -0.000020    0.000082    0.358204
 C       6.818899    0.459986    1.005500
 N       8.647046    2.033319    0.415014
 C       7.281887    1.604176    0.359537
 C       5.465419    0.175030    1.013733
 C       6.375914    2.474250   -0.238593
 H       7.511042   -0.199966    1.513240
 C       5.027313    2.166815   -0.260623
 C       4.543662    1.010272    0.366499
 H       5.107194   -0.709901    1.525950
 H       6.740159    3.387099   -0.696251
 C      10.173834   -2.329826   -0.259791
 H       4.329678    2.835007   -0.751045
 N       9.607295    1.292125    0.171576
 C       9.465326   -0.036273   -0.353373
 C       9.462908   -2.596652   -1.423975
 C       8.765302   -0.292279   -1.529259
 C       8.772458   -1.572728   -2.062442
 C       3.149374    0.699919    0.362806
 H      10.725379   -3.121131    0.234898
 H       9.457231   -3.597286   -1.840513
 C       1.961338    0.433412    0.359570
 H       8.232229   -1.771743   -2.980937
 H       8.226014    0.504444   -2.026831
 C      10.198161   -1.044773    0.262548
 H      10.773135   -0.816522    1.152863
  74
trans-1C complex, E = -2131.38332853 Hartree
 Au     -0.607895   -0.054552   -0.038805
 C       1.398075   -0.081985   -0.125573
 C       2.612390   -0.098914   -0.184955
 C       4.040310   -0.117965   -0.251285
 C       4.817768    0.389707    0.799973
 C       6.197793    0.373086    0.739435
 C       6.868739   -0.150442   -0.372962
 C       4.705945   -0.642341   -1.363740
 C       6.089509   -0.655911   -1.418248
 H       4.322710    0.800625    1.672170
 H       6.757319    0.775666    1.575604
 H       6.580429   -1.068840   -2.293645
 H       4.128683   -1.041221   -2.189667
 C       8.329542   -0.194409   -0.494898
 C       9.221149    0.247036    0.398733
 C      10.683980    0.203590    0.276715
 C      11.458217    0.719195    1.320841
 C      12.845321    0.706665    1.263996
 C      13.491177    0.175563    0.156162
 C      12.735432   -0.341751   -0.891883
 C      11.351487   -0.328461   -0.833432
 H      10.962260    1.136718    2.191233
 H      13.421272    1.113179    2.087958
 H      14.574112    0.163282    0.106711
 H      10.788698   -0.738150   -1.663969
 H      13.230248   -0.759080   -1.761982
 P      -2.950360   -0.023628    0.058247
 C      -3.602806    1.283604    1.147598
 C      -3.658048   -1.579339    0.688416
 C      -4.713483    2.049551    0.816459
 C      -5.199940    3.026433    1.679171
 C      -4.567314    3.242091    2.899391
 C      -3.446152    2.480724    3.241510
 C      -2.970187    1.520754    2.374204
 H      -5.218182    1.898001   -0.130264
 H      -6.064307    3.605695    1.384822
 H      -2.957738    2.666543    4.190723
 H      -2.090737    0.949523    2.651789
 C      -3.045634   -2.783996    0.355587
 C      -3.565793   -4.000195    0.777651
 C      -4.718301   -4.018743    1.559953
 C      -5.335496   -2.816258    1.909759
 H      -2.139516   -2.784722   -0.240820
 H      -3.061132   -4.915108    0.499377
 C      -3.103776    1.095961   -2.479901
 C      -3.672320    1.368404   -3.717171
 C      -4.887886    0.779652   -4.057925
 C      -5.518839   -0.076356   -3.153121
 C      -4.945353   -0.334008   -1.923914
 C      -3.728214    0.252951   -1.565308
 H      -5.450392   -1.005570   -1.239662
 H      -6.459704   -0.533694   -3.435588
 H      -2.150478    1.551794   -2.234462
 H      -3.156118    2.027613   -4.401385
 H       8.864908    0.691162    1.324299
 H       8.685556   -0.637849   -1.420920
 O      -4.957377    4.163319    3.809835
 O      -5.523986    0.971320   -5.235967
 O      -5.302909   -5.144466    2.029208
 C      -6.085132    4.975400    3.517292
 H      -6.211836    5.630453    4.374876
 H      -6.984141    4.368762    3.387884
 H      -5.914644    5.577805    2.622312
 C      -4.927855    1.824870   -6.202467
 H      -5.603581    1.829508   -7.053320
 H      -3.952994    1.444647   -6.515284
 H      -4.821480    2.841549   -5.817865
 C      -4.717276   -6.399747    1.714123
 H      -5.345422   -7.149122    2.187877
 H      -3.702876   -6.471888    2.112383
 H      -4.702924   -6.567645    0.635044
 C      -4.811177   -1.614121    1.477979
 H      -6.226403   -2.846088    2.525855
 H      -5.303427   -0.692647    1.766195
  74
cis-1C complex, E = -2131.37617148 Hartree
 Au     -0.327391   -0.376194   -0.021096
 C       1.646442   -0.739663   -0.087329
 C       2.840163   -0.966263   -0.129778
 C       4.244685   -1.232334   -0.179711
 C       5.132241   -0.587627    0.691769
 C       6.491140   -0.842074    0.640887
 C       7.021392   -1.749637   -0.280199
 C       4.771613   -2.153895   -1.091585
 C       6.131441   -2.412053   -1.129768
 H       4.742896    0.115448    1.418956
 H       7.150472   -0.335883    1.335401
 H       6.513926   -3.139623   -1.838475
 H       4.103216   -2.673173   -1.768457
 C       8.456995   -2.081041   -0.341369
 C       9.524262   -1.294000   -0.166103
 P      -2.633257    0.042845    0.054495
 C      -3.050624    1.555807    0.980950
 C      -3.576756   -1.292082    0.858408
 C      -4.019124    2.454698    0.552424
 C      -4.328790    3.590328    1.294074
 C      -3.660694    3.832898    2.490008
 C      -2.680996    2.937770    2.929133
 C      -2.378830    1.820196    2.180962
 H      -4.548613    2.284101   -0.377395
 H      -5.085659    4.269285    0.925885
 H      -2.161977    3.144860    3.857480
 H      -1.605840    1.144703    2.531753
 C      -3.165955   -2.610820    0.687696
 C      -3.873127   -3.666589    1.247677
 C      -5.012498   -3.403876    2.004845
 C      -5.428039   -2.084282    2.193070
 H      -2.273407   -2.830984    0.111842
 H      -3.521129   -4.677469    1.094253
 C      -2.639918    0.880050   -2.594966
 C      -3.173618    1.098254   -3.858242
 C      -4.470162    0.672435   -4.137759
 C      -5.215671    0.031299   -3.146532
 C      -4.674956   -0.173812   -1.892824
 C      -3.377278    0.252699   -1.594970
 H      -5.270492   -0.677376   -1.140517
 H      -6.219619   -0.302039   -3.381358
 H      -1.624389    1.205791   -2.396692
 H      -2.568909    1.588024   -4.609065
 H       8.662908   -3.128361   -0.550146
 O      -3.884027    4.902971    3.286774
 O      -5.083225    0.829066   -5.333061
 O      -5.770160   -4.354414    2.597848
 C      -4.863619    5.852895    2.893354
 H      -4.871873    6.612387    3.670337
 H      -5.852123    5.393432    2.824349
 H      -4.603594    6.313797    1.937917
 C      -4.376511    1.473299   -6.383500
 H      -5.054469    1.490151   -7.232423
 H      -3.474932    0.917628   -6.650159
 H      -4.111928    2.496985   -6.109802
 C      -5.396099   -5.716739    2.449463
 H      -6.138268   -6.290983    2.997198
 H      -4.407486   -5.901943    2.874976
 H      -5.408052   -6.016284    1.399236
 C      -4.718602   -1.044348    1.626250
 H      -6.310972   -1.894948    2.792032
 H      -5.056199   -0.027588    1.789720
 C      10.542277    0.695132    0.908406
 C      10.656475    2.065359    1.100000
 C       9.592341    0.168140    0.029796
 H      11.195429    0.020350    1.452499
 H      11.393850    2.452497    1.794562
 C       9.833887    2.937248    0.398024
 C       8.782394    1.057234   -0.681245
 C       8.901696    2.427077   -0.498710
 H       9.924901    4.008263    0.540427
 H       8.059022    0.671869   -1.389806
 H       8.266940    3.100845   -1.063714
 H      10.492946   -1.788221   -0.179769
  61
trans-5C complex, E = -1367.31503645 Hartree
 C      -4.798804   -1.575480    0.212824
 C      -5.576593   -0.424477    0.052838
 C      -4.903502    0.791852   -0.118117
 C      -3.523409    0.850631   -0.127716
 C      -2.746561   -0.306425    0.033430
 C      -3.415002   -1.523115    0.204059
 H      -5.291086   -2.533388    0.347212
 H      -2.839282   -2.432549    0.330740
 H      -5.461566    1.711941   -0.246271
 H      -3.026960    1.804736   -0.261564
 C      -7.037660   -0.548963    0.072472
 C      -7.927126    0.440391   -0.063749
 C     -12.198091    0.205093   -0.022624
 C     -11.445180   -0.953397    0.145324
 H     -13.281199    0.158717   -0.014042
 H     -11.942388   -1.906918    0.285594
 C     -11.549070    1.418993   -0.200775
 H     -12.122755    2.329702   -0.332685
 C     -10.161772    1.471289   -0.210514
 C      -9.390313    0.316912   -0.043537
 H      -9.663454    2.425288   -0.350221
 C      -1.318710   -0.239366    0.023765
 C      -0.104091   -0.174469    0.015793
 Au      1.897150   -0.067467    0.004355
 N       4.821373   -0.994738   -0.056403
 C       6.133534   -0.532409   -0.045882
 C       6.057653    0.856727    0.013262
 N       4.702970    1.172742    0.035547
 C       3.957351    0.044869   -0.006501
 C       4.200339    2.562352    0.100928
 C       3.445490    2.824090    1.397315
 H       2.513483    2.258716    1.438951
 H       3.200555    3.885370    1.467861
 H       4.051210    2.556220    2.264799
 C       3.407672    2.932596   -1.145389
 H       5.101589    3.173603    0.113056
 H       2.469804    2.378581   -1.203288
 H       3.983814    2.732583   -2.050484
 H       3.169987    3.997643   -1.121546
 C       4.472783   -2.431219   -0.112723
 C       3.722916   -2.776903   -1.392173
 H       2.731846   -2.321544   -1.411109
 H       3.598829   -3.859190   -1.459442
 H       4.274015   -2.442085   -2.272693
 C       3.752155   -2.882828    1.150491
 H       5.435054   -2.940384   -0.145403
 H       4.325468   -2.625177    2.042733
 H       3.624916   -3.966672    1.128835
 H       2.763852   -2.428220    1.231711
 C       7.205127    1.643835    0.039400
 C       8.424369    0.990318    0.003899
 C       8.500669   -0.406945   -0.055761
 C       7.359739   -1.189552   -0.081587
 H       7.162247    2.724222    0.085394
 H       9.337972    1.572501    0.022798
 H       9.472222   -0.885852   -0.082274
 H       7.434020   -2.268167   -0.127610
 H      -7.568345    1.456083   -0.206628
 H      -7.396058   -1.564955    0.214680
 C     -10.061012   -0.899363    0.135234
 H      -9.500458   -1.817144    0.268898
  61
cis-5C complex, E = -1367.30780810 Hartree
 C       4.937582   -2.419409   -0.835535
 C       5.825886   -1.346642   -0.948399
 C       5.292168   -0.054977   -0.943817
 C       3.931968    0.155564   -0.804474
 C       3.045294   -0.920307   -0.662797
 C       3.576378   -2.215160   -0.684302
 H       5.322577   -3.433880   -0.860277
 H       2.909645   -3.064172   -0.587731
 H       5.950158    0.797383   -1.061712
 H       3.540246    1.166181   -0.810255
 C       7.263389   -1.617952   -1.133739
 C       8.326131   -0.940303   -0.685632
 C       8.609448    2.416835    1.954042
 C       7.676175    1.417428    2.206253
 H       8.693621    3.266388    2.622495
 H       7.033591    1.482113    3.077468
 C       9.442065    2.311952    0.847070
 H      10.180463    3.080370    0.646226
 C       9.336428    1.218467   -0.001776
 C       8.385496    0.220378    0.225466
 H       9.997336    1.138057   -0.858948
 C       1.639793   -0.701539   -0.513314
 C       0.444937   -0.514099   -0.384878
 Au     -1.524708   -0.208657   -0.174470
 N      -4.449519   -0.763013    0.567104
 C      -5.725104   -0.208081    0.546986
 C      -5.591617    1.057031   -0.019123
 N      -4.241162    1.211114   -0.315853
 C      -3.552833    0.102891    0.041658
 C      -3.686783    2.433412   -0.937594
 C      -3.115637    2.148531   -2.320177
 H      -2.226800    1.518596   -2.263954
 H      -2.834043    3.088495   -2.798153
 H      -3.852140    1.651534   -2.954051
 C      -2.704551    3.138305   -0.011824
 H      -4.549715    3.085984   -1.063291
 H      -1.799067    2.548145    0.135602
 H      -3.154082    3.331221    0.963824
 H      -2.416323    4.095824   -0.449331
 C      -4.166802   -2.114451    1.097757
 C      -3.254535   -2.059741    2.315771
 H      -2.251011   -1.724803    2.049972
 H      -3.173244   -3.056099    2.753900
 H      -3.654151   -1.385428    3.075242
 C      -3.663791   -3.050897    0.007312
 H      -5.137543   -2.481824    1.427756
 H      -4.349084   -3.067739   -0.841978
 H      -3.589290   -4.064768    0.404668
 H      -2.676844   -2.755031   -0.351027
 C      -6.690990    1.892812   -0.190987
 C      -7.922108    1.416073    0.223698
 C      -8.056358    0.143532    0.793263
 C      -6.963245   -0.687642    0.963866
 H      -6.602489    2.878033   -0.629868
 H      -8.799441    2.040627    0.104649
 H      -9.035588   -0.198211    1.106803
 H      -7.082134   -1.668570    1.405262
 H       9.297890   -1.292570   -1.023788
 H       7.475798   -2.498064   -1.736434
 C       7.565722    0.330648    1.351528
 H       6.841330   -0.446576    1.563538
  55
trans,trans-6C complex, E = -1367.94679975 Hartree
 C      14.076026    0.644984   -0.026726
 C      13.371496    1.822828   -0.233954
 C      11.983244    1.810804   -0.243546
 C      11.265358    0.626767   -0.047151
 C      11.991817   -0.552455    0.160506
 C      13.377050   -0.542345    0.170401
 H      15.160150    0.648742   -0.018311
 H      13.902382    2.755629   -0.389038
 H      11.441422    2.736997   -0.406509
 H      11.474432   -1.491781    0.316783
 H      13.917524   -1.468386    0.333267
 C       9.797991    0.682229   -0.069144
 C       8.955393   -0.342849    0.098512
 C       6.758344    0.884783   -0.139046
 C       5.376949    0.875387   -0.150625
 H       9.392508    1.675447   -0.242018
 C       4.655563   -0.311303    0.052734
 C       5.384303   -1.486259    0.268258
 C       6.768950   -1.470558    0.278565
 H       4.834692    1.798381   -0.320098
 H       4.853571   -2.417489    0.428382
 C       7.490297   -0.289865    0.076069
 H       7.270724    1.825922   -0.301771
 H       9.361593   -1.335811    0.272144
 H       7.307180   -2.397852    0.448010
 C       3.226727   -0.316444    0.038250
 C       2.008895   -0.318730    0.023318
 Au      0.000005   -0.319827    0.000050
 H      -9.361539   -1.335531   -0.273531
 C      -6.758379    0.884499    0.141225
 C      -8.955379   -0.342752   -0.098767
 C      -7.490287   -0.289776   -0.076069
 C      -5.376984    0.875129    0.152825
 C      -6.768897   -1.470092   -0.280597
 H      -7.270799    1.825309    0.305715
 C      -5.384250   -1.485768   -0.270267
 C      -4.655554   -0.311170   -0.052650
 H      -4.834765    1.797830    0.324012
 H      -7.307093   -2.397102   -0.451699
 C     -13.371558    1.823108    0.231448
 C     -11.983304    1.811058    0.241606
 H      -4.853485   -2.416699   -0.432009
 C      -9.798017    0.682161    0.069689
 C     -11.265380    0.626693    0.047383
 C     -14.076040    0.644945    0.025914
 C     -11.991798   -0.552885   -0.158422
 C     -13.377022   -0.542750   -0.168884
 C      -3.226717   -0.316298   -0.038125
 H     -13.902467    2.756184    0.384785
 H     -11.441526    2.737509    0.403242
 H     -15.160161    0.648713    0.017099
 C      -2.008886   -0.318631   -0.023195
 H     -13.917467   -1.469067   -0.330260
 H     -11.474379   -1.492535   -0.312627
 H      -9.392574    1.675268    0.243296
  55
cis,trans-6C complex, E = -1367.93955909 Hartree
 C     -10.169770    3.623701    0.840754
 C     -11.046210    3.189702   -0.145700
 C     -11.070549    1.851609   -0.514869
 C     -10.208104    0.925358    0.077211
 C      -9.342854    1.373123    1.078875
 C      -9.323612    2.707747    1.456042
 H     -10.152025    4.666945    1.135716
 H     -11.717383    3.893287   -0.625928
 H     -11.765174    1.517807   -1.279171
 H      -8.684982    0.667507    1.571819
 H      -8.647208    3.034102    2.238379
 C     -10.290091   -0.493475   -0.323748
 C      -9.314850   -1.397737   -0.470452
 C      -7.186283   -0.097283   -0.856711
 C      -5.807483   -0.000792   -0.796382
 H     -11.301943   -0.844631   -0.512828
 C      -5.031143   -1.039647   -0.263801
 C      -5.696348   -2.185747    0.188613
 C      -7.075823   -2.280852    0.114991
 H      -5.313285    0.888036   -1.171447
 H      -5.118793   -3.008369    0.594086
 C      -7.852021   -1.233960   -0.389470
 H      -7.755119    0.719521   -1.284274
 H      -9.635454   -2.412411   -0.695982
 H      -7.564423   -3.185811    0.462274
 C      -3.606602   -0.937125   -0.197983
 C      -2.393261   -0.848587   -0.143808
 Au     -0.391033   -0.705130   -0.056965
 H       8.971079   -0.834804    0.979006
 C       6.301663    0.764023   -0.502674
 C       8.532671   -0.063753    0.350976
 C       7.071316   -0.130696    0.251596
 C       4.925710    0.653629   -0.558782
 C       6.393389   -1.138966    0.943831
 H       6.779761    1.563004   -1.057467
 C       5.014481   -1.254758    0.891404
 C       4.247935   -0.359028    0.137711
 H       4.353503    1.359512   -1.149574
 H       6.961560   -1.848511    1.537107
 C      12.857979    2.018754   -0.770492
 C      11.475553    1.904248   -0.827737
 H       4.517627   -2.046853    1.439381
 C       9.337258    0.826950   -0.239041
 C      10.800863    0.892483   -0.137100
 C      13.599957    1.119324   -0.017468
 C      11.564750   -0.006486    0.617709
 C      12.944239    0.106249    0.675998
 C       2.824453   -0.468464    0.078279
 H      13.354920    2.813335   -1.316102
 H      10.904277    2.612646   -1.419127
 H      14.679718    1.204178    0.030732
 C       1.611053   -0.560237    0.028134
 H      13.514230   -0.602020    1.267312
 H      11.081476   -0.805413    1.167791
 H       8.899642    1.598372   -0.866909
  55
cis,cis-6C complex, E = -1367.93232520 Hartree
 C      -9.475077    3.789252    1.179617
 C     -10.347091    3.549244    0.125290
 C     -10.455244    2.273407   -0.411321
 C      -9.681616    1.218224    0.078892
 C      -8.820396    1.470710    1.149842
 C      -8.717906    2.742488    1.693858
 H      -9.392174    4.783235    1.604840
 H     -10.949519    4.355944   -0.277753
 H     -11.146099    2.091110   -1.228378
 H      -8.231564    0.661358    1.564529
 H      -8.046114    2.916659    2.527199
 C      -9.850251   -0.129472   -0.500985
 C      -8.934752   -1.074294   -0.744489
 C      -6.714843    0.113545   -0.922184
 C      -5.334940    0.106394   -0.822915
 H     -10.878285   -0.381462   -0.751048
 C      -4.644064   -1.042080   -0.411584
 C      -5.395880   -2.187477   -0.122306
 C      -6.775997   -2.177253   -0.234555
 H      -4.773145    0.999408   -1.071455
 H      -4.885344   -3.092200    0.186679
 C      -7.466963   -1.024132   -0.616435
 H      -7.216245    1.015003   -1.253068
 H      -9.316486   -2.027624   -1.103127
 H      -7.332864   -3.082747   -0.014752
 C      -3.218403   -1.046934   -0.303035
 C      -2.004379   -1.050895   -0.207650
 Au     -0.000841   -1.056821   -0.055740
 H       9.308313   -2.090649    0.974723
 C       6.818177   -0.369890   -0.517086
 C       8.932660   -1.128329    0.634104
 C       7.465240   -1.067311    0.506898
 C       5.438666   -0.370171   -0.621586
 C       6.672686   -1.787777    1.404524
 H       7.403560    0.172091   -1.249953
 C       5.291068   -1.783015    1.311908
 C       4.642641   -1.069892    0.296171
 H       4.960014    0.172800   -1.428393
 H       7.149333   -2.358667    2.195227
 C      10.466974    3.138943   -1.257913
 C      10.574990    1.801442   -0.901734
 H       4.699515   -2.341898    2.027719
 C       9.856524   -0.193794    0.382333
 C       9.685617    1.224567    0.008509
 C       9.476582    3.932013   -0.692473
 C       8.704361    2.038018    0.581097
 C       8.600633    3.376889    0.233860
 C       3.216894   -1.066235    0.189314
 H      11.161692    3.563247   -1.974465
 H      11.357698    1.190349   -1.339945
 H       9.392838    4.978391   -0.964057
 C       2.002743   -1.062677    0.095503
 H       7.834228    3.991914    0.692613
 H       8.021469    1.619232    1.310466
 H      10.893722   -0.507668    0.475023
