92
Coordinates from ORCA-job orca E -6617.507246252684
  N      -1.583629      0.882658      5.460909
  Mo     -2.756299      2.361708      4.867536
  N      -4.319878      2.056199      5.957574
  C      -4.254774      2.345375      7.372497
  C      -2.807657      2.198833      7.846035
  N      -1.905561      2.894991      6.916079
  C      -0.537758      2.374824      7.012979
  C      -0.493710      0.980578      6.389910
  C      -1.882484      4.345903      7.166458
  C      -1.891838      4.998907      5.777270
  N      -2.948631      4.325671      5.065389
  H       0.475785      0.819781      5.887571
  H      -0.586470      0.199168      7.162807
  H       0.112812      3.047232      6.448138
  H      -0.204104      2.352506      8.058331
  H      -2.047187      6.082357      5.844125
  H      -0.932438      4.830528      5.274106
  H      -2.795143      4.639489      7.689927
  H      -1.017862      4.634953      7.771126
  H      -4.877595      1.649476      7.951658
  H      -4.632468      3.364539      7.568540
  H      -2.569468      1.133535      7.823620
  H      -2.681825      2.577882      8.867927
  C      -3.723717     -6.546309      3.368110
  C      -2.862558     -5.324042      3.489079
  O      -1.716302     -5.374167      3.895306
  C      -3.490015     -4.024297      3.126538
  C      -4.644514     -3.924137      2.342382
  C      -5.173736     -2.676309      2.061170
  C      -4.573737     -1.546596      2.572106
  F      -5.143342     -0.345808      2.285623
  C      -3.415444     -1.595641      3.374181
  C      -2.857210     -0.400118      3.961191
  O      -3.277788      0.743343      3.658237
  C      -1.701959     -0.438064      4.916282
  C      -2.893256     -2.872902      3.617538
  C      -5.436611     12.044887      2.478497
  C      -4.778198     10.695374      2.372841
  O      -3.933095     10.461123      1.525830
  C      -5.198862      9.658165      3.347450
  C      -6.130393      9.896156      4.370507
  C      -6.480634      8.870503      5.231167
  C      -5.900814      7.626440      5.098700
  F      -6.321118      6.647312      5.943181
  C      -4.945779      7.344609      4.103921
  C      -4.276717      6.062521      3.910320
  O      -3.770303      5.765597      2.818889
  C      -4.176184      5.085740      5.085205
  C      -4.638664      8.394570      3.231112
  C      -8.237472     -5.546571      4.337866
  C      -7.143544     -4.619197      4.795708
  O      -6.065884     -5.049954      5.176512
  C      -7.425948     -3.167716      4.759552
  C      -8.653988     -2.635389      4.333311
  C      -8.833117     -1.265512      4.313447
  C      -7.812978     -0.423094      4.709041
  F      -8.065677      0.912549      4.649953
  C      -6.567280     -0.905534      5.145794
  C      -5.417163     -0.095668      5.561083
  O      -4.345050     -0.621052      5.852846
  C      -5.549093      1.426875      5.571448
  C      -6.422097     -2.296720      5.156531
  H      -3.186502     -7.411889      3.747244
  H      -4.630125     -6.386468      3.949491
  H      -3.996161     -6.717618      2.329836
  H      -5.120611     -4.802197      1.941760
  H      -6.058730     -2.568841      1.453019
  H      -0.781718     -0.739526      4.377901
  H      -1.882013     -1.173606      5.714041
  H      -2.003972     -2.984873      4.217297
  H      -5.220750     12.487580      3.448492
  H      -6.514266     11.943940      2.371854
  H      -5.053749     12.693210      1.694207
  H      -6.586092     10.863079      4.494596
  H      -7.211394      9.022918      6.010433
  H      -4.262321      5.648349      6.023604
  H      -5.035964      4.404197      5.026590
  H      -3.921194      8.209154      2.444128
  H      -9.120816     -5.414576      4.958463
  H      -7.895377     -6.575658      4.415899
  H      -8.502737     -5.329552      3.305882
  H      -9.460801     -3.274294      4.018891
  H      -9.765361     -0.830042      3.987595
  H      -6.386994      1.711064      6.226581
  H      -5.812596      1.723823      4.549303
  H      -5.475186     -2.704518      5.481605
  N      -1.306137      2.756055      3.358092
  H      -1.603072      3.480541      2.705934
  H      -1.095236      1.936509      2.790442
  H      -0.415105      3.070019      3.739995
  N      -4.393379      2.933931      3.630834
  N      -5.484765      3.315412      2.806366
92
Coordinates from ORCA-job orca E -6617.578142220273
  N      -1.607409      0.890849      5.441414
  Mo     -2.784531      2.375216      4.835279
  N      -4.365749      2.043803      5.936089
  C      -4.309993      2.334311      7.355938
  C      -2.867365      2.196248      7.831772
  N      -1.956125      2.901165      6.907449
  C      -0.583210      2.380063      7.018744
  C      -0.528875      0.988662      6.391041
  C      -1.937128      4.356422      7.164725
  C      -1.923444      5.015718      5.782360
  N      -2.975910      4.353629      5.046390
  H       0.451077      0.833558      5.902896
  H      -0.629646      0.201466      7.160948
  H       0.074734      3.058417      6.464559
  H      -0.262305      2.355470      8.070652
  H      -2.075159      6.101897      5.853310
  H      -0.952156      4.846990      5.294838
  H      -2.857515      4.648780      7.680131
  H      -1.077130      4.639859      7.784413
  H      -4.927467      1.630627      7.935330
  H      -4.699307      3.351542      7.554414
  H      -2.621728      1.130608      7.807427
  H      -2.746601      2.574495      8.857517
  C      -3.781166     -6.540801      3.320680
  C      -2.898287     -5.328989      3.441705
  O      -1.751646     -5.395569      3.863475
  C      -3.505382     -4.019994      3.064303
  C      -4.653603     -3.916245      2.265383
  C      -5.175661     -2.664045      1.971871
  C      -4.575121     -1.532974      2.487662
  F      -5.146453     -0.336414      2.193971
  C      -3.419817     -1.584678      3.305176
  C      -2.859768     -0.395110      3.907121
  O      -3.279100      0.758504      3.605968
  C      -1.717636     -0.432957      4.880576
  C      -2.904573     -2.866780      3.557230
  C      -5.318262     12.177484      2.523837
  C      -4.674621     10.816855      2.414483
  O      -3.809842     10.585301      1.580179
  C      -5.130637      9.763768      3.364885
  C      -6.084263      9.998878      4.371162
  C      -6.469506      8.963538      5.210980
  C      -5.899407      7.711039      5.070502
  F      -6.351872      6.726194      5.889838
  C      -4.924552      7.429549      4.093470
  C      -4.261719      6.132532      3.892739
  O      -3.738122      5.857221      2.808866
  C      -4.194156      5.134039      5.056015
  C      -4.582807      8.489901      3.242427
  C      -8.147749     -5.707405      4.510739
  C      -7.080745     -4.738026      4.957693
  O      -5.997911     -5.138091      5.374487
  C      -7.392502     -3.287870      4.865068
  C      -8.625939     -2.798009      4.394120
  C      -8.836841     -1.429832      4.317268
  C      -7.839662     -0.548893      4.701811
  F      -8.114756      0.775526      4.582864
  C      -6.591549     -0.984951      5.182876
  C      -5.457434     -0.134094      5.589800
  O      -4.387758     -0.650579      5.916720
  C      -5.595033      1.394085      5.557829
  C      -6.415015     -2.375168      5.249550
  H      -3.260247     -7.415486      3.712278
  H      -4.697130     -6.360115      3.894807
  H      -4.049475     -6.716987      2.276271
  H      -5.133546     -4.798749      1.863641
  H      -6.059123     -2.553722      1.353109
  H      -0.787884     -0.732462      4.353241
  H      -1.907684     -1.175311      5.673312
  H      -2.019606     -2.982535      4.172064
  H      -5.120683     12.607132      3.509366
  H      -6.399802     12.095357      2.390574
  H      -4.906151     12.833122      1.755696
  H      -6.532390     10.975324      4.499427
  H      -7.219845      9.114065      5.979161
  H      -4.288559      5.687721      6.002023
  H      -5.062173      4.465915      4.976308
  H      -3.846867      8.304928      2.466502
  H      -9.051725     -5.574315      5.110401
  H      -7.783392     -6.728414      4.631810
  H      -8.400473     -5.532634      3.461979
  H      -9.415440     -3.470638      4.085998
  H      -9.775221     -1.026014      3.953558
  H      -6.440493      1.680028      6.204968
  H      -5.858263      1.676653      4.530749
  H      -5.461582     -2.748537      5.609040
  N      -1.290666      2.793158      3.333221
  H      -1.587807      3.522690      2.680700
  H      -1.067064      1.974928      2.763218
  H      -0.401463      3.111918      3.725357
  N      -4.385362      2.929865      3.551829
  N      -5.357620      3.250563      2.765767
92
Coordinates from ORCA-job orca E -6617.626347510581
  N      -1.615140      0.891766      5.419387
  Mo     -2.804433      2.380679      4.815503
  N      -4.386993      2.033190      5.945847
  C      -4.316715      2.323487      7.368448
  C      -2.869701      2.192318      7.825212
  N      -1.963211      2.903256      6.891235
  C      -0.585347      2.381221      6.995779
  C      -0.532444      0.991313      6.367853
  C      -1.942910      4.362954      7.149617
  C      -1.932064      5.025776      5.770900
  N      -2.992651      4.371471      5.033910
  H       0.448020      0.838508      5.877258
  H      -0.629049      0.202132      7.138455
  H       0.070089      3.062667      6.439431
  H      -0.259997      2.357335      8.047839
  H      -2.079803      6.113836      5.845220
  H      -0.959803      4.855892      5.281252
  H      -2.861294      4.655222      7.671629
  H      -1.077783      4.642350      7.767472
  H      -4.922760      1.615350      7.956522
  H      -4.710057      3.339395      7.573967
  H      -2.618169      1.126942      7.796560
  H      -2.738065      2.570954      8.851171
  C      -3.711571     -6.577480      3.384009
  C      -2.851057     -5.343696      3.478759
  O      -1.695281     -5.386099      3.891858
  C      -3.482331     -4.046445      3.089286
  C      -4.642027     -3.969997      2.298223
  C      -5.186723     -2.725976      1.991282
  C      -4.597860     -1.576499      2.486467
  F      -5.194333     -0.396110      2.180986
  C      -3.430765     -1.600263      3.296988
  C      -2.872258     -0.405759      3.887531
  O      -3.299088      0.757998      3.585569
  C      -1.725527     -0.435131      4.854972
  C      -2.894618     -2.875174      3.561217
  C      -5.284012     12.244578      2.545160
  C      -4.650995     10.876881      2.431159
  O      -3.786072     10.643083      1.592610
  C      -5.113712      9.818866      3.378042
  C      -6.066375     10.057552      4.387199
  C      -6.460756      9.020714      5.225745
  C      -5.897577      7.762756      5.077412
  F      -6.355871      6.777236      5.892640
  C      -4.925168      7.476702      4.098231
  C      -4.268496      6.168323      3.890171
  O      -3.749887      5.899054      2.805454
  C      -4.206256      5.162914      5.050940
  C      -4.574764      8.538405      3.249941
  C      -8.175294     -5.737001      4.475175
  C      -7.107318     -4.769793      4.932269
  O      -6.023044     -5.177277      5.348799
  C      -7.415545     -3.315489      4.851422
  C      -8.650550     -2.820585      4.381096
  C      -8.862048     -1.448838      4.312689
  C      -7.861072     -0.572222      4.706059
  F      -8.128580      0.754163      4.596155
  C      -6.612644     -1.012155      5.186909
  C      -5.476364     -0.157873      5.599217
  O      -4.405084     -0.679489      5.923025
  C      -5.616508      1.372777      5.572884
  C      -6.435886     -2.404822      5.244792
  H      -3.166763     -7.436790      3.783117
  H      -4.628323     -6.409885      3.965773
  H      -3.988535     -6.775944      2.342334
  H      -5.113980     -4.867715      1.912202
  H      -6.079967     -2.636391      1.378176
  H      -0.795625     -0.734002      4.324552
  H      -1.909936     -1.177955      5.650845
  H      -2.000331     -2.970374      4.171523
  H      -5.083918     12.671999      3.534665
  H      -6.369603     12.174077      2.412335
  H      -4.865227     12.900019      1.777560
  H      -6.507865     11.040270      4.519356
  H      -7.211416      9.173556      5.997283
  H      -4.294526      5.714033      6.000527
  H      -5.080837      4.503246      4.973150
  H      -3.839108      8.349781      2.471075
  H      -9.084388     -5.609094      5.074147
  H      -7.809965     -6.760633      4.589560
  H      -8.428601     -5.554784      3.424402
  H      -9.441893     -3.493284      4.066008
  H      -9.801544     -1.039801      3.948998
  H      -6.462246      1.651613      6.224635
  H      -5.887494      1.657546      4.548772
  H      -5.480516     -2.781163      5.603099
  N      -1.293680      2.813634      3.296336
  H      -1.599291      3.545181      2.647113
  H      -1.069665      1.994923      2.724568
  H      -0.400868      3.135895      3.681933
  N      -4.396244      2.921130      3.519667
  N      -5.255596      3.189249      2.812823
92
Coordinates from ORCA-job orca E -6617.636615841008
  N      -1.643973      0.897102      5.377274
  Mo     -2.846098      2.395402      4.789042
  N      -4.436164      2.017639      5.932053
  C      -4.361676      2.309109      7.357931
  C      -2.916539      2.174502      7.811924
  N      -2.007113      2.892457      6.880152
  C      -0.626804      2.363893      6.983031
  C      -0.571890      0.983793      6.340160
  C      -1.979768      4.354061      7.147890
  C      -1.949541      5.026074      5.777625
  N      -3.020259      4.397207      5.027239
  H       0.416732      0.836101      5.861847
  H      -0.675584      0.183204      7.099623
  H       0.030319      3.055524      6.439213
  H      -0.305976      2.332178      8.037515
  H      -2.081765      6.117239      5.860261
  H      -0.972957      4.851300      5.295268
  H      -2.899690      4.647233      7.669381
  H      -1.115846      4.615884      7.778005
  H      -4.963414      1.597341      7.947550
  H      -4.758055      3.323460      7.571451
  H      -2.659160      1.109794      7.776602
  H      -2.777482      2.548006      8.840071
  C      -3.752209     -6.560835      3.412961
  C      -2.886142     -5.326687      3.480093
  O      -1.733076     -5.369633      3.903317
  C      -3.501483     -4.031987      3.056200
  C      -4.659854     -3.963838      2.258135
  C      -5.192706     -2.719811      1.920680
  C      -4.600527     -1.564033      2.398398
  F      -5.191990     -0.386331      2.070404
  C      -3.438093     -1.577962      3.219597
  C      -2.880880     -0.392075      3.812434
  O      -3.314325      0.783701      3.522997
  C      -1.745774     -0.422303      4.789143
  C      -2.908590     -2.854326      3.506296
  C      -5.198396     12.333093      2.579890
  C      -4.578304     10.958142      2.464928
  O      -3.704077     10.724124      1.634331
  C      -5.063298      9.894309      3.395444
  C      -6.028501     10.135727      4.395269
  C      -6.445392      9.097010      5.223919
  C      -5.890976      7.834842      5.070443
  F      -6.366291      6.844435      5.872793
  C      -4.909712      7.544893      4.099796
  C      -4.261879      6.225984      3.889310
  O      -3.729235      5.959052      2.809235
  C      -4.222602      5.211177      5.046885
  C      -4.535952      8.608675      3.263318
  C      -8.097405     -5.849419      4.585806
  C      -7.062611     -4.852811      5.060819
  O      -5.990834     -5.236314      5.531110
  C      -7.384862     -3.404634      4.932549
  C      -8.610474     -2.940462      4.403297
  C      -8.839384     -1.572685      4.288066
  C      -7.861819     -0.673406      4.691339
  F      -8.137554      0.649331      4.532248
  C      -6.622531     -1.082168      5.228506
  C      -5.504968     -0.200072      5.645481
  O      -4.439662     -0.700056      6.024908
  C      -5.656467      1.329941      5.565916
  C      -6.430530     -2.470749      5.334642
  H      -3.209386     -7.412592      3.834882
  H      -4.674496     -6.379812      3.985636
  H      -4.028685     -6.785643      2.373581
  H      -5.139710     -4.868138      1.891219
  H      -6.085106     -2.634725      1.302106
  H      -0.805323     -0.712325      4.268874
  H      -1.931521     -1.177309      5.574987
  H      -2.019713     -2.944867      4.128741
  H      -5.011094     12.754131      3.577592
  H      -6.285934     12.278812      2.433897
  H      -4.760501     12.989732      1.821841
  H      -6.461922     11.124588      4.528087
  H      -7.205696      9.250962      5.988542
  H      -4.306815      5.754959      6.001516
  H      -5.115213      4.575148      4.971260
  H      -3.792020      8.417548      2.490315
  H      -9.036702     -5.721891      5.141683
  H      -7.720084     -6.864866      4.741731
  H      -8.314635     -5.698704      3.519242
  H      -9.381485     -3.635546      4.078438
  H      -9.771651     -1.185722      3.878384
  H      -6.508541      1.620634      6.205708
  H      -5.938592      1.575773      4.536908
  H      -5.480157     -2.823419      5.732994
  N      -1.275513      2.861520      3.281777
  H      -1.576670      3.602027      2.640000
  H      -1.047525      2.047759      2.703683
  H      -0.385019      3.179548      3.676990
  N      -4.379954      2.939027      3.413619
  N      -5.169814      3.187232      2.703098
92
Coordinates from ORCA-job orca E -6617.644750516452
  N      -1.636922      0.900309      5.334266
  Mo     -2.873623      2.394697      4.780639
  N      -4.441699      1.999744      5.965382
  C      -4.333917      2.294871      7.391476
  C      -2.881493      2.160650      7.815996
  N      -1.991820      2.884048      6.863458
  C      -0.604535      2.358052      6.936122
  C      -0.554981      0.984745      6.286339
  C      -1.958363      4.349093      7.127972
  C      -1.936287      5.017068      5.758927
  N      -3.027625      4.405265      5.018834
  H       0.432044      0.841586      5.800652
  H      -0.646092      0.178075      7.042856
  H       0.037490      3.060140      6.385550
  H      -0.263398      2.327540      7.985376
  H      -2.052502      6.111475      5.841327
  H      -0.963804      4.834603      5.268479
  H      -2.871092      4.643937      7.663173
  H      -1.085748      4.602077      7.752570
  H      -4.923079      1.584760      7.997261
  H      -4.724683      3.310011      7.616116
  H      -2.616415      1.097146      7.775066
  H      -2.715349      2.534865      8.841183
  C      -3.648514     -6.596001      3.539354
  C      -2.817919     -5.333675      3.552516
  O      -1.649039     -5.342096      3.933435
  C      -3.474533     -4.059568      3.122840
  C      -4.666535     -4.030395      2.369965
  C      -5.227426     -2.801334      2.014554
  C      -4.634763     -1.623200      2.435854
  F      -5.256009     -0.464527      2.096146
  C      -3.445089     -1.595710      3.220024
  C      -2.883012     -0.401740      3.781391
  O      -3.335461      0.777627      3.505395
  C      -1.736444     -0.416388      4.739593
  C      -2.886547     -2.860277      3.519516
  C      -5.199272     12.377352      2.616766
  C      -4.566191     11.006706      2.505369
  O      -3.669451     10.789481      1.693694
  C      -5.064957      9.926727      3.411630
  C      -6.057216     10.151670      4.390287
  C      -6.486574      9.102949      5.201888
  C      -5.917230      7.846820      5.048083
  F      -6.400323      6.843615      5.831143
  C      -4.912347      7.571816      4.097098
  C      -4.248299      6.255444      3.889356
  O      -3.684358      6.005691      2.820978
  C      -4.220933      5.232580      5.042864
  C      -4.525064      8.645562      3.279265
  C      -8.153683     -5.827642      4.442039
  C      -7.129628     -4.850287      4.980468
  O      -6.074910     -5.255452      5.470659
  C      -7.437028     -3.395737      4.889981
  C      -8.646506     -2.907195      4.343416
  C      -8.863991     -1.534294      4.260302
  C      -7.886511     -0.656792      4.709735
  F      -8.146237      0.673898      4.581618
  C      -6.661383     -1.090138      5.264300
  C      -5.537426     -0.225214      5.712121
  O      -4.488318     -0.740447      6.113131
  C      -5.664624      1.306320      5.619445
  C      -6.484124     -2.482465      5.341247
  H      -3.060336     -7.423669      3.951838
  H      -4.555697     -6.440372      4.144125
  H      -3.960544     -6.848186      2.513724
  H      -5.148287     -4.953210      2.047963
  H      -6.144926     -2.744505      1.426851
  H      -0.796874     -0.697543      4.209964
  H      -1.898631     -1.177231      5.526988
  H      -1.974358     -2.922371      4.114408
  H      -5.044514     12.792728      3.624943
  H      -6.285192     12.319916      2.444813
  H      -4.745631     13.044587      1.875501
  H      -6.501642     11.138411      4.520488
  H      -7.267450      9.243587      5.950775
  H      -4.304564      5.770225      6.002170
  H      -5.124943      4.609573      4.969249
  H      -3.761441      8.466198      2.520406
  H      -9.113696     -5.713779      4.969478
  H      -7.783823     -6.850114      4.577889
  H      -8.341075     -5.643108      3.372637
  H      -9.415043     -3.589263      3.980184
  H      -9.784449     -1.127022      3.838949
  H      -6.510200      1.613883      6.262320
  H      -5.965305      1.541534      4.591716
  H      -5.542672     -2.853913      5.747874
  N      -1.279292      2.881557      3.248901
  H      -1.591946      3.625220      2.615058
  H      -1.061822      2.068003      2.665593
  H      -0.382211      3.198523      3.631275
  N      -4.378416      2.927752      3.357861
  N      -5.174803      3.168332      2.608912
92
Coordinates from ORCA-job orca E -6617.648988651408
  N      -1.671927      0.893665      5.332798
  Mo     -2.907845      2.408184      4.802890
  N      -4.469215      2.012457      6.003561
  C      -4.346142      2.299587      7.429400
  C      -2.893532      2.146782      7.843545
  N      -2.002543      2.866625      6.886359
  C      -0.619387      2.324013      6.944236
  C      -0.593064      0.955818      6.288229
  C      -1.952014      4.332936      7.153518
  C      -1.911695      5.004501      5.788916
  N      -3.013386      4.424874      5.038105
  H       0.395320      0.795482      5.809313
  H      -0.699765      0.146463      7.040823
  H       0.024807      3.026293      6.396223
  H      -0.271658      2.287714      7.991208
  H      -2.002133      6.101601      5.873125
  H      -0.939663      4.806621      5.304058
  H      -2.862768      4.634413      7.688647
  H      -1.080002      4.566826      7.787295
  H      -4.940255      1.595541      8.037895
  H      -4.722206      3.318142      7.662232
  H      -2.632985      1.082265      7.795530
  H      -2.710637      2.514900      8.868298
  C      -3.797829     -6.577033      3.440786
  C      -2.954672     -5.324381      3.505552
  O      -1.795792     -5.357935      3.916597
  C      -3.582381     -4.033845      3.085080
  C      -4.766920     -3.978783      2.319991
  C      -5.298119     -2.736490      1.964014
  C      -4.687269     -1.572995      2.397748
  F      -5.272393     -0.399007      2.047594
  C      -3.509062     -1.568475      3.200428
  C      -2.928644     -0.392346      3.769192
  O      -3.371790      0.797849      3.506492
  C      -1.789564     -0.419471      4.733355
  C      -2.977493     -2.848633      3.497760
  C      -5.193703     12.415490      2.612478
  C      -4.521200     11.061760      2.527778
  O      -3.573139     10.876498      1.767900
  C      -5.042649      9.958697      3.392873
  C      -6.094650     10.150300      4.314315
  C      -6.543955      9.085638      5.094211
  C      -5.934597      7.845764      4.961428
  F      -6.430219      6.823094      5.710992
  C      -4.873484      7.602982      4.066095
  C      -4.167857      6.301069      3.886836
  O      -3.537777      6.075837      2.852764
  C      -4.189668      5.268735      5.031765
  C      -4.464496      8.691924      3.280436
  C      -7.959004     -5.903889      4.518399
  C      -6.990825     -4.885453      5.083792
  O      -5.951582     -5.251049      5.635407
  C      -7.333804     -3.440915      4.953104
  C      -8.538568     -2.997320      4.361661
  C      -8.798465     -1.633134      4.253789
  C      -7.860548     -0.720511      4.717906
  F      -8.167041      0.598780      4.579905
  C      -6.635156     -1.108333      5.304449
  C      -5.537493     -0.209115      5.764471
  O      -4.497751     -0.697979      6.211200
  C      -5.680101      1.317469      5.645717
  C      -6.420011     -2.492306      5.412307
  H      -3.225644     -7.419878      3.844944
  H      -4.722276     -6.432695      4.023227
  H      -4.088380     -6.800373      2.401736
  H      -5.262909     -4.891144      1.988861
  H      -6.206678     -2.656660      1.364762
  H      -0.847918     -0.711364      4.211953
  H      -1.957395     -1.182950      5.518975
  H      -2.071959     -2.933691      4.099846
  H      -5.113107     12.826421      3.631527
  H      -6.266986     12.335946      2.378564
  H      -4.713257     13.100175      1.904897
  H      -6.569438     11.125528      4.425006
  H      -7.368905      9.200128      5.799042
  H      -4.303402      5.798539      5.993837
  H      -5.102142      4.659171      4.925356
  H      -3.655809      8.537206      2.563814
  H      -8.948526     -5.809815      4.993496
  H      -7.565224     -6.911191      4.693712
  H      -8.103419     -5.747434      3.437435
  H      -9.275817     -3.709280      3.990296
  H      -9.721142     -1.260354      3.806274
  H      -6.537603      1.631164      6.272028
  H      -5.972203      1.539336      4.609338
  H      -5.479331     -2.828237      5.851158
  N      -1.261326      2.899112      3.269279
  H      -1.568188      3.652289      2.643903
  H      -1.062733      2.084345      2.681656
  H      -0.358667      3.198799      3.651075
  N      -4.360640      2.958765      3.327446
  N      -5.138160      3.204139      2.553130
92
Coordinates from ORCA-job orca E -6617.651685030719
  N      -1.652752      0.884539      5.329726
  Mo     -2.912009      2.403115      4.841224
  N      -4.438837      2.008897      6.087081
  C      -4.274524      2.291386      7.506908
  C      -2.813041      2.132818      7.882808
  N      -1.947378      2.852179      6.900326
  C      -0.563000      2.310234      6.918298
  C      -0.557806      0.943018      6.264608
  C      -1.890352      4.320745      7.160866
  C      -1.866085      4.988828      5.795856
  N      -2.982937      4.422610      5.061846
  H       0.422519      0.772910      5.771733
  H      -0.655441      0.135622      7.021601
  H       0.064138      3.015220      6.354274
  H      -0.186238      2.277746      7.955316
  H      -1.943731      6.087259      5.877792
  H      -0.903136      4.783790      5.296683
  H      -2.792635      4.622101      7.710147
  H      -1.010113      4.551307      7.784855
  H      -4.860286      1.594381      8.131645
  H      -4.634534      3.313358      7.748538
  H      -2.551599      1.068970      7.828248
  H      -2.598918      2.501759      8.901170
  C      -3.745956     -6.608265      3.469376
  C      -2.929155     -5.338639      3.532704
  O      -1.758121     -5.357380      3.911476
  C      -3.589729     -4.055052      3.143618
  C      -4.801450     -4.014008      2.420008
  C      -5.352279     -2.776361      2.075138
  C      -4.735139     -1.606147      2.480191
  F      -5.334210     -0.437442      2.136212
  C      -3.533749     -1.585949      3.249607
  C      -2.940076     -0.408969      3.796677
  O      -3.395412      0.782628      3.550358
  C      -1.783651     -0.429523      4.737472
  C      -2.984172     -2.863675      3.535037
  C      -5.298877     12.377694      2.570877
  C      -4.577940     11.047856      2.518497
  O      -3.594747     10.894362      1.796864
  C      -5.093358      9.927750      3.365503
  C      -6.184810     10.085464      4.245116
  C      -6.627536      9.009668      5.013152
  C      -5.971146      7.790965      4.907039
  F      -6.456040      6.754828      5.643903
  C      -4.872095      7.581376      4.051834
  C      -4.117464      6.300606      3.902175
  O      -3.443029      6.098313      2.894632
  C      -4.149522      5.270355      5.047013
  C      -4.468862      8.680540      3.278535
  C      -8.004046     -5.800921      4.296882
  C      -7.050492     -4.823433      4.951585
  O      -6.033042     -5.227902      5.518087
  C      -7.373463     -3.369737      4.883496
  C      -8.558208     -2.883861      4.287518
  C      -8.803298     -1.513922      4.239140
  C      -7.864010     -0.636289      4.764852
  F      -8.154020      0.690573      4.691929
  C      -6.656098     -1.065729      5.352402
  C      -5.550286     -0.195153      5.857881
  O      -4.533916     -0.710184      6.319724
  C      -5.658169      1.332475      5.740458
  C      -6.458040     -2.454168      5.404954
  H      -3.140607     -7.444095      3.837508
  H      -4.655130     -6.501010      4.082093
  H      -4.065246     -6.818141      2.435778
  H      -5.299315     -4.932026      2.108212
  H      -6.279577     -2.704596      1.504260
  H      -0.849462     -0.721721      4.202187
  H      -1.928703     -1.193968      5.528001
  H      -2.057928     -2.940644      4.105871
  H      -5.276090     12.795055      3.590245
  H      -6.359264     12.262788      2.296389
  H      -4.813657     13.075913      1.880351
  H      -6.695346     11.044836      4.332939
  H      -7.481267      9.098074      5.686471
  H      -4.274582      5.802076      6.008385
  H      -5.064238      4.665299      4.933911
  H      -3.629848      8.550914      2.592642
  H      -9.011030     -5.725314      4.737282
  H      -7.623086     -6.819119      4.431615
  H      -8.109906     -5.585667      3.221448
  H      -9.293640     -3.569936      3.866860
  H      -9.712827     -1.109552      3.792719
  H      -6.510240      1.661709      6.368279
  H      -5.953534      1.564108      4.705103
  H      -5.529442     -2.820440      5.845089
  N      -1.254260      2.895391      3.265977
  H      -1.575056      3.651556      2.651317
  H      -1.084246      2.075909      2.676594
  H      -0.340039      3.185608      3.625415
  N      -4.348872      2.948822      3.348956
  N      -5.120804      3.186822      2.573972
92
Coordinates from ORCA-job orca E -6617.653750820284
  N      -1.656046      0.874570      5.321797
  Mo     -2.911176      2.412789      4.870932
  N      -4.421048      2.018485      6.125338
  C      -4.241982      2.287920      7.541810
  C      -2.778721      2.110792      7.904715
  N      -1.917604      2.827839      6.918393
  C      -0.539938      2.276023      6.913185
  C      -0.560299      0.912147      6.254167
  C      -1.848267      4.293722      7.188274
  C      -1.819427      4.973403      5.829388
  N      -2.941883      4.426782      5.097415
  H       0.416275      0.723400      5.761106
  H      -0.671068      0.105267      7.010053
  H       0.084965      2.979133      6.345632
  H      -0.148734      2.235263      7.944115
  H      -1.884451      6.071488      5.920585
  H      -0.862032      4.763654      5.323063
  H      -2.749290      4.594996      7.738728
  H      -0.968898      4.513077      7.816556
  H      -4.833967      1.596987      8.166542
  H      -4.585601      3.313555      7.789988
  H      -2.526594      1.045767      7.841160
  H      -2.551981      2.471590      8.922526
  C      -3.887296     -6.570163      3.442642
  C      -3.047681     -5.318820      3.532071
  O      -1.893912     -5.361076      3.957963
  C      -3.668542     -4.024028      3.120691
  C      -4.857362     -3.960657      2.361676
  C      -5.371267     -2.712617      1.999805
  C      -4.744123     -1.555752      2.423293
  F      -5.305015     -0.374231      2.057758
  C      -3.565533     -1.557404      3.227615
  C      -2.961634     -0.393657      3.788425
  O      -3.409303      0.803279      3.561014
  C      -1.807909     -0.435350      4.730825
  C      -3.049297     -2.846007      3.526298
  C      -5.394082     12.337416      2.532630
  C      -4.622175     11.037077      2.517830
  O      -3.603637     10.918764      1.841014
  C      -5.130637      9.900710      3.345501
  C      -6.262369     10.018790      4.176812
  C      -6.696096      8.930485      4.930532
  C      -5.990743      7.737288      4.857035
  F      -6.463573      6.687561      5.581048
  C      -4.852174      7.567246      4.047713
  C      -4.046444      6.314263      3.932173
  O      -3.322204      6.137182      2.955915
  C      -4.097120      5.282113      5.071620
  C      -4.456773      8.678189      3.288921
  C      -7.925840     -5.789516      4.302429
  C      -7.017404     -4.814538      5.019052
  O      -6.047311     -5.220614      5.662310
  C      -7.329307     -3.361019      4.922200
  C      -8.478818     -2.875170      4.263793
  C      -8.718600     -1.506585      4.192567
  C      -7.803054     -0.627041      4.756010
  F      -8.087452      0.699598      4.668244
  C      -6.626473     -1.056633      5.397177
  C      -5.537565     -0.179929      5.933562
  O      -4.556337     -0.685350      6.469222
  C      -5.634709      1.342492      5.771309
  C      -6.435388     -2.443220      5.476871
  H      -3.310812     -7.417272      3.828402
  H      -4.811310     -6.443940      4.027286
  H      -4.179083     -6.772768      2.400815
  H      -5.364428     -4.867827      2.038349
  H      -6.278882     -2.621560      1.402730
  H      -0.876601     -0.738741      4.197152
  H      -1.959697     -1.202954      5.517309
  H      -2.142222     -2.941643      4.122765
  H      -5.433145     12.758370      3.548771
  H      -6.435333     12.182017      2.213041
  H      -4.905714     13.050759      1.861396
  H      -6.810815     10.957676      4.238458
  H      -7.578457      8.988963      5.567267
  H      -4.235524      5.812936      6.032522
  H      -5.014698      4.686763      4.943313
  H      -3.586609      8.578664      2.639403
  H      -8.960752     -5.708887      4.667996
  H      -7.560255     -6.807975      4.467947
  H      -7.954028     -5.578452      3.222493
  H      -9.193637     -3.562366      3.813206
  H      -9.604639     -1.104397      3.701985
  H      -6.500455      1.688821      6.371628
  H      -5.906368      1.552567      4.725807
  H      -5.530379     -2.807405      5.963098
  N      -1.229251      2.910042      3.285183
  H      -1.549478      3.678191      2.687046
  H      -1.086666      2.092611      2.687436
  H      -0.308005      3.178912      3.639167
  N      -4.314478      2.987844      3.364752
  N      -5.076900      3.243508      2.583586
92
Coordinates from ORCA-job orca E -6617.655298631147
  N      -1.669640      0.859648      5.330379
  Mo     -2.916976      2.416577      4.915899
  N      -4.404211      2.036621      6.187715
  C      -4.199952      2.290561      7.602942
  C      -2.732912      2.093880      7.940576
  N      -1.883058      2.807871      6.942878
  C      -0.512025      2.245419      6.906845
  C      -0.565238      0.879994      6.253531
  C      -1.798181      4.271186      7.219055
  C      -1.771558      4.957567      5.863226
  N      -2.905633      4.425418      5.141270
  H       0.402910      0.666684      5.753880
  H      -0.685954      0.080638      7.016417
  H       0.106822      2.940763      6.323309
  H      -0.096388      2.201574      7.928287
  H      -1.823782      6.055680      5.961667
  H      -0.821876      4.740638      5.345105
  H      -2.695703      4.577312      7.772695
  H      -0.915504      4.481646      7.846016
  H      -4.793237      1.605286      8.231955
  H      -4.523801      3.320419      7.861965
  H      -2.494820      1.026158      7.866521
  H      -2.487133      2.446416      8.956842
  C      -3.948566     -6.569570      3.370687
  C      -3.124588     -5.313177      3.517408
  O      -1.975361     -5.358941      3.954921
  C      -3.749496     -4.012961      3.129855
  C      -4.937786     -3.938419      2.370941
  C      -5.448537     -2.684058      2.024700
  C      -4.816989     -1.534190      2.459080
  F      -5.370133     -0.346338      2.100932
  C      -3.637958     -1.547632      3.263216
  C      -3.017955     -0.390692      3.822069
  O      -3.454445      0.811511      3.606812
  C      -1.856229     -0.451756      4.754663
  C      -3.127976     -2.841403      3.550182
  C      -5.478510     12.282902      2.440011
  C      -4.663753     11.009602      2.470307
  O      -3.620503     10.915186      1.828382
  C      -5.160454      9.869306      3.299930
  C      -6.320299      9.960921      4.094600
  C      -6.739656      8.870276      4.852764
  C      -5.993455      7.700141      4.819727
  F      -6.449729      6.648984      5.551599
  C      -4.827277      7.556450      4.045151
  C      -3.978923      6.328577      3.969368
  O      -3.212349      6.167576      3.022067
  C      -4.046485      5.299840      5.110156
  C      -4.444991      8.669417      3.282544
  C      -7.803543     -5.743273      4.187107
  C      -6.940549     -4.776256      4.967768
  O      -5.994027     -5.185370      5.643615
  C      -7.272336     -3.325995      4.900219
  C      -8.411991     -2.839350      4.226901
  C      -8.674653     -1.474677      4.186823
  C      -7.787728     -0.594736      4.795333
  F      -8.101025      0.726713      4.745118
  C      -6.618734     -1.024493      5.449688
  C      -5.548311     -0.145963      6.026430
  O      -4.592020     -0.650426      6.604699
  C      -5.627183      1.373553      5.839560
  C      -6.405934     -2.408693      5.499478
  H      -3.366309     -7.424829      3.729290
  H      -4.878372     -6.475506      3.952079
  H      -4.228778     -6.734656      2.319216
  H      -5.445072     -4.840508      2.033995
  H      -6.354840     -2.582892      1.426999
  H      -0.936729     -0.779548      4.214756
  H      -2.014746     -1.212537      5.547585
  H      -2.218617     -2.946427      4.141696
  H      -5.563945     12.717469      3.447589
  H      -6.503076     12.087223      2.089758
  H      -4.992762     13.002392      1.773145
  H      -6.901666     10.881534      4.124623
  H      -7.641701      8.909223      5.463143
  H      -4.180768      5.837637      6.068397
  H      -4.974796      4.722685      4.981460
  H      -3.552861      8.589859      2.660550
  H      -8.853298     -5.690911      4.513789
  H      -7.427995     -6.760749      4.337018
  H      -7.792328     -5.500220      3.113744
  H      -9.103893     -3.525463      3.739818
  H      -9.557567     -1.074998      3.688230
  H      -6.493648      1.735892      6.430273
  H      -5.887984      1.573198      4.791508
  H      -5.506042     -2.771528      5.996775
  N      -1.233767      2.902749      3.303396
  H      -1.553430      3.683604      2.722035
  H      -1.127059      2.086150      2.697526
  H      -0.300600      3.146318      3.642982
  N      -4.301324      3.017489      3.412037
  N      -5.059287      3.290992      2.632143
92
Coordinates from ORCA-job orca E -6617.656556913412
  N      -1.636184      0.855449      5.321175
  Mo     -2.889993      2.417216      4.946042
  N      -4.358272      2.028074      6.220139
  C      -4.140751      2.258256      7.639152
  C      -2.669818      2.056678      7.958942
  N      -1.833523      2.785537      6.960122
  C      -0.461979      2.229628      6.896414
  C      -0.527739      0.865939      6.241607
  C      -1.751043      4.244378      7.254810
  C      -1.728922      4.947987      5.907048
  N      -2.865628      4.418516      5.186161
  H       0.436231      0.642314      5.738771
  H      -0.653096      0.069415      7.007069
  H       0.144174      2.927297      6.302168
  H      -0.025050      2.181163      7.909058
  H      -1.783767      6.044226      6.021393
  H      -0.781890      4.739934      5.379845
  H      -2.651838      4.542220      7.807882
  H      -0.870500      4.451907      7.886207
  H      -4.731581      1.567717      8.263598
  H      -4.457103      3.286796      7.914151
  H      -2.435261      0.989341      7.868732
  H      -2.416501      2.396308      8.977847
  C      -3.890096     -6.569411      3.369872
  C      -3.081036     -5.303309      3.518881
  O      -1.936590     -5.334621      3.969640
  C      -3.721476     -4.009307      3.133321
  C      -4.909600     -3.942688      2.373338
  C      -5.433708     -2.690080      2.035045
  C      -4.813839     -1.536359      2.475240
  F      -5.384246     -0.351413      2.132534
  C      -3.631493     -1.543324      3.274936
  C      -3.011476     -0.384700      3.831289
  O      -3.448243      0.818572      3.629331
  C      -1.844272     -0.457466      4.757944
  C      -3.111467     -2.833440      3.558067
  C      -5.600690     12.208168      2.363789
  C      -4.737750     10.968642      2.437732
  O      -3.672299     10.905738      1.829252
  C      -5.215896      9.821513      3.269704
  C      -6.401444      9.878327      4.029378
  C      -6.798994      8.782569      4.792039
  C      -6.008283      7.641375      4.798389
  F      -6.442569      6.587552      5.539391
  C      -4.816414      7.531973      4.056566
  C      -3.921046      6.336620      4.017143
  O      -3.107585      6.204712      3.103084
  C      -4.001209      5.302881      5.152181
  C      -4.454799      8.650051      3.290479
  C      -7.944003     -5.652266      4.114830
  C      -7.045007     -4.724805      4.904782
  O      -6.109460     -5.172472      5.571788
  C      -7.336072     -3.265370      4.864886
  C      -8.464443     -2.737505      4.204799
  C      -8.694959     -1.367751      4.188059
  C      -7.787819     -0.519489      4.812657
  F      -8.074777      0.808044      4.790709
  C      -6.630677     -0.990204      5.459147
  C      -5.547653     -0.140576      6.060805
  O      -4.626914     -0.665707      6.677110
  C      -5.591790      1.379711      5.869667
  C      -6.445390     -2.379412      5.479287
  H      -3.297162     -7.419864      3.723349
  H      -4.815864     -6.485739      3.959376
  H      -4.174275     -6.733575      2.319193
  H      -5.406540     -4.847993      2.028960
  H      -6.342530     -2.594537      1.439601
  H      -0.933328     -0.802603      4.214679
  H      -2.009321     -1.212571      5.556138
  H      -2.200717     -2.932326      4.148904
  H      -5.732888     12.652520      3.362314
  H      -6.605187     11.965778      1.984798
  H      -5.123541     12.937702      1.700993
  H      -7.019482     10.775733      4.029184
  H      -7.718577      8.795691      5.377649
  H      -4.135226      5.840710      6.110850
  H      -4.935706      4.737516      5.018806
  H      -3.542551      8.597092      2.694879
  H      -8.988019     -5.577419      4.456638
  H      -7.597335     -6.683542      4.241203
  H      -7.937231     -5.389170      3.046202
  H      -9.172908     -3.397584      3.704586
  H      -9.569878     -0.939301      3.698412
  H      -6.456093      1.755289      6.455859
  H      -5.841354      1.581674      4.820859
  H      -5.554753     -2.772921      5.970750
  N      -1.213633      2.922727      3.317568
  H      -1.537970      3.717481      2.758028
  H      -1.130338      2.114207      2.697524
  H      -0.272942      3.148707      3.647841
  N      -4.258766      3.038980      3.448689
  N      -5.011913      3.330452      2.670084
92
Coordinates from ORCA-job orca E -6617.657593818334
  N      -1.635489      0.851775      5.320363
  Mo     -2.886874      2.422869      4.979784
  N      -4.339039      2.029515      6.258057
  C      -4.108295      2.241949      7.680608
  C      -2.634308      2.032505      7.983543
  N      -1.807241      2.768829      6.981882
  C      -0.437920      2.210622      6.890894
  C      -0.523273      0.847474      6.238358
  C      -1.717373      4.223039      7.292258
  C      -1.701402      4.941643      5.951808
  N      -2.846354      4.418486      5.236035
  H       0.434921      0.607815      5.732751
  H      -0.657792      0.056071      7.007659
  H       0.157179      2.905611      6.282398
  H       0.021352      2.159160      7.893555
  H      -1.754719      6.035901      6.080170
  H      -0.759625      4.737893      5.413634
  H      -2.617064      4.519453      7.847851
  H      -0.834909      4.422006      7.923903
  H      -4.696169      1.547283      8.302166
  H      -4.417613      3.269081      7.968311
  H      -2.407315      0.964860      7.881686
  H      -2.371577      2.361678      9.003457
  C      -3.934914     -6.558779      3.295233
  C      -3.138480     -5.291482      3.499349
  O      -2.005519     -5.327780      3.977654
  C      -3.774046     -3.991593      3.122587
  C      -4.951867     -3.911927      2.347721
  C      -5.470369     -2.653062      2.021463
  C      -4.853143     -1.507001      2.484121
  F      -5.419806     -0.315867      2.156506
  C      -3.676705     -1.527284      3.292214
  C      -3.049963     -0.374771      3.854536
  O      -3.476816      0.832555      3.659581
  C      -1.879503     -0.464200      4.777971
  C      -3.165986     -2.822206      3.569240
  C      -5.662431     12.141596      2.252402
  C      -4.772274     10.924284      2.369296
  O      -3.696661     10.870531      1.778143
  C      -5.237666      9.787669      3.223527
  C      -6.434739      9.837014      3.966050
  C      -6.816574      8.752078      4.752093
  C      -6.001509      7.629089      4.798693
  F      -6.421702      6.589314      5.566927
  C      -4.798310      7.526173      4.072588
  C      -3.876734      6.350940      4.068304
  O      -3.027297      6.235350      3.184119
  C      -3.970807      5.318670      5.202998
  C      -4.451674      8.634248      3.284243
  C      -7.878690     -5.625096      4.054059
  C      -7.003390     -4.705184      4.880144
  O      -6.076248     -5.156528      5.556492
  C      -7.301549     -3.246932      4.857312
  C      -8.424645     -2.714968      4.191840
  C      -8.666118     -1.347043      4.194747
  C      -7.773614     -0.502004      4.845379
  F      -8.069531      0.823422      4.841026
  C      -6.622747     -0.976534      5.498817
  C      -5.557425     -0.128245      6.132953
  O      -4.652743     -0.655614      6.770618
  C      -5.581940      1.389137      5.916653
  C      -6.424965     -2.364152      5.497342
  H      -3.342753     -7.416389      3.632585
  H      -4.869753     -6.498890      3.873499
  H      -4.201065     -6.691713      2.235395
  H      -5.445472     -4.811225      1.982741
  H      -6.373071     -2.547798      1.418048
  H      -0.981277     -0.841248      4.235819
  H      -2.062163     -1.203526      5.587634
  H      -2.262118     -2.931130      4.168881
  H      -5.818746     12.606115      3.238358
  H      -6.654765     11.865402      1.864211
  H      -5.192745     12.866393      1.578922
  H      -7.073363     10.719595      3.935198
  H      -7.743086      8.760245      5.327176
  H      -4.091039      5.861468      6.161043
  H      -4.915384      4.769488      5.076668
  H      -3.530336      8.587079      2.702025
  H      -8.928073     -5.571365      4.383897
  H      -7.522101     -6.655204      4.162505
  H      -7.858879     -5.338071      2.991644
  H      -9.121716     -3.371243      3.670472
  H      -9.538474     -0.917662      3.701080
  H      -6.440438      1.781068      6.500460
  H      -5.828197      1.578884      4.864200
  H      -5.538063     -2.758980      5.994628
  N      -1.223610      2.942261      3.334709
  H      -1.546104      3.754963      2.800373
  H      -1.166860      2.145176      2.697262
  H      -0.273895      3.144280      3.654002
  N      -4.244883      3.067489      3.492989
  N      -4.993117      3.379386      2.716839
92
Coordinates from ORCA-job orca E -6617.658502700478
  N      -1.621421      0.858303      5.315155
  Mo     -2.876376      2.433580      5.010615
  N      -4.319056      2.017589      6.285151
  C      -4.083529      2.207827      7.712884
  C      -2.607133      1.998033      8.006194
  N      -1.786662      2.750999      7.010671
  C      -0.416551      2.196080      6.896327
  C      -0.510870      0.837827      6.236296
  C      -1.696346      4.199315      7.344594
  C      -1.685152      4.940086      6.015827
  N      -2.833849      4.424430      5.297093
  H       0.445571      0.591178      5.731625
  H      -0.654843      0.044959      7.002339
  H       0.165969      2.895774      6.281064
  H       0.059531      2.138874      7.890723
  H      -1.741883      6.031351      6.162647
  H      -0.745634      4.747193      5.470162
  H      -2.596775      4.487518      7.903313
  H      -0.813872      4.387942      7.979271
  H      -4.666279      1.501117      8.324738
  H      -4.395303      3.229277      8.016245
  H      -2.379867      0.932206      7.889342
  H      -2.340992      2.313309      9.029500
  C      -3.971403     -6.532464      3.202970
  C      -3.183574     -5.268381      3.457852
  O      -2.060701     -5.314692      3.958451
  C      -3.812003     -3.960534      3.095282
  C      -4.982868     -3.864539      2.311754
  C      -5.495101     -2.598946      2.001095
  C      -4.876020     -1.462447      2.483868
  F      -5.438005     -0.264534      2.174374
  C      -3.702043     -1.498660      3.295188
  C      -3.068392     -0.354578      3.866250
  O      -3.486576      0.856766      3.677340
  C      -1.898904     -0.459107      4.790559
  C      -3.202106     -2.799758      3.563026
  C      -5.709902     12.067834      2.125734
  C      -4.799256     10.870194      2.285556
  O      -3.717381     10.818745      1.705975
  C      -5.252599      9.751227      3.169644
  C      -6.457357      9.801734      3.899925
  C      -6.824939      8.734586      4.716769
  C      -5.990245      7.628790      4.805487
  F      -6.398215      6.609511      5.607030
  C      -4.779188      7.523818      4.091774
  C      -3.835402      6.367416      4.127027
  O      -2.955018      6.262563      3.271914
  C      -3.948796      5.335698      5.260001
  C      -4.446681      8.615018      3.273309
  C      -7.858375     -5.622377      4.043458
  C      -6.978367     -4.703448      4.866352
  O      -6.050377     -5.156214      5.540426
  C      -7.281781     -3.245824      4.856957
  C      -8.409883     -2.712538      4.201892
  C      -8.659045     -1.345730      4.219747
  C      -7.768020     -0.502783      4.875727
  F      -8.069754      0.820837      4.886980
  C      -6.613950     -0.978498      5.521050
  C      -5.554825     -0.132037      6.167264
  O      -4.673015     -0.661616      6.834105
  C      -5.567024      1.385009      5.943668
  C      -6.408342     -2.365071      5.504359
  H      -3.379136     -7.398067      3.518838
  H      -4.911507     -6.495993      3.774955
  H      -4.227529     -6.632190      2.137085
  H      -5.476438     -4.756104      1.927942
  H      -6.393999     -2.481972      1.394076
  H      -1.011770     -0.867783      4.254794
  H      -2.103584     -1.180717      5.611442
  H      -2.304110     -2.921670      4.168999
  H      -5.883193     12.556837      3.096941
  H      -6.693204     11.762230      1.736519
  H      -5.247244     12.781815      1.436080
  H      -7.112356     10.670474      3.836479
  H      -7.755482      8.743967      5.285338
  H      -4.060575      5.881632      6.217674
  H      -4.900113      4.798141      5.136432
  H      -3.518920      8.567218      2.701443
  H      -8.903003     -5.579199      4.390037
  H      -7.493537     -6.650860      4.139208
  H      -7.855444     -5.327598      2.983108
  H      -9.105780     -3.366811      3.676262
  H      -9.535794     -0.916285      3.734108
  H      -6.421317      1.786717      6.527175
  H      -5.808892      1.572161      4.889195
  H      -5.518795     -2.760250      5.996347
  N      -1.224531      2.989210      3.362031
  H      -1.544290      3.822998      2.859240
  H      -1.185062      2.211622      2.699723
  H      -0.268486      3.169411      3.675490
  N      -4.224909      3.101412      3.532762
  N      -4.965793      3.434104      2.757702
92
Coordinates from ORCA-job orca E -6617.659369548583
  N      -1.611623      0.871560      5.304625
  Mo     -2.875662      2.446708      5.040385
  N      -4.307775      1.995823      6.314211
  C      -4.066140      2.167724      7.745273
  C      -2.586938      1.962709      8.028260
  N      -1.775351      2.734768      7.039961
  C      -0.403493      2.186270      6.900403
  C      -0.502328      0.835380      6.227433
  C      -1.687303      4.176764      7.398864
  C      -1.685997      4.941066      6.083480
  N      -2.838895      4.434321      5.362870
  H       0.453346      0.588394      5.722206
  H      -0.651992      0.036686      6.986205
  H       0.163401      2.895108      6.280990
  H       0.088997      2.122707      7.886221
  H      -1.747277      6.029075      6.249209
  H      -0.749243      4.761158      5.529057
  H      -2.586460      4.453017      7.965694
  H      -0.802469      4.355051      8.033053
  H      -4.639321      1.446323      8.348252
  H      -4.385169      3.182002      8.063388
  H      -2.354672      0.899728      7.896547
  H      -2.316486      2.264817      9.054312
  C      -3.986313     -6.500417      3.101614
  C      -3.210824     -5.238234      3.400799
  O      -2.100793     -5.291149      3.928595
  C      -3.838094     -3.924956      3.056252
  C      -5.003053     -3.816921      2.265942
  C      -5.516151     -2.547130      1.974328
  C      -4.900404     -1.418060      2.478191
  F      -5.463033     -0.216411      2.186822
  C      -3.728165     -1.465682      3.292057
  C      -3.090769     -0.329559      3.873908
  O      -3.502536      0.885648      3.690935
  C      -1.922362     -0.446385      4.797755
  C      -3.232369     -2.771141      3.547160
  C      -5.719505     12.001517      1.994492
  C      -4.802222     10.814485      2.193168
  O      -3.719910     10.750967      1.615937
  C      -5.250155      9.721472      3.112079
  C      -6.457170      9.788409      3.837400
  C      -6.818118      8.746268      4.688972
  C      -5.976009      7.650008      4.815833
  F      -6.378983      6.657817      5.653350
  C      -4.762680      7.527963      4.108552
  C      -3.809677      6.381349      4.181607
  O      -2.901076      6.280441      3.355911
  C      -3.944530      5.354702      5.316912
  C      -4.436747      8.595521      3.255926
  C      -7.847113     -5.637656      4.048965
  C      -6.959398     -4.719907      4.864935
  O      -6.017998     -5.172595      5.519645
  C      -7.265261     -3.262306      4.867524
  C      -8.400716     -2.728964      4.227317
  C      -8.655819     -1.363110      4.258507
  C      -7.762174     -0.522816      4.914511
  F      -8.066645      0.799483      4.939715
  C      -6.603254     -0.998317      5.548869
  C      -5.551180     -0.151891      6.205711
  O      -4.678446     -0.683595      6.882751
  C      -5.557573      1.365092      5.977031
  C      -6.390493     -2.383995      5.516634
  H      -3.390561     -7.369949      3.399368
  H      -4.931688     -6.488833      3.665666
  H      -4.232980     -6.572163      2.031456
  H      -5.492675     -4.702026      1.862656
  H      -6.412321     -2.422052      1.364997
  H      -1.046451     -0.885437      4.269755
  H      -2.148797     -1.149015      5.630367
  H      -2.339221     -2.902993      4.158339
  H      -5.896883     12.519568      2.949715
  H      -6.700630     11.678422      1.614061
  H      -5.260087     12.696103      1.283359
  H      -7.118445     10.649475      3.743698
  H      -7.748905      8.768143      5.256656
  H      -4.049969      5.906676      6.272211
  H      -4.900923      4.825622      5.196460
  H      -3.506709      8.535394      2.689117
  H      -8.883681     -5.609501      4.420419
  H      -7.469660     -6.663132      4.125602
  H      -7.871666     -5.332014      2.992145
  H      -9.098443     -3.381913      3.702453
  H      -9.538332     -0.933359      3.783985
  H      -6.406383      1.772996      6.564231
  H      -5.801298      1.550428      4.922278
  H      -5.497421     -2.779889      6.001169
  N      -1.241840      3.051990      3.390797
  H      -1.561719      3.906712      2.923879
  H      -1.214318      2.299013      2.699969
  H      -0.280152      3.214312      3.697380
  N      -4.223844      3.136045      3.575865
  N      -4.958979      3.488455      2.803772
92
Coordinates from ORCA-job orca E -6617.660196056469
  N      -1.610266      0.888909      5.294521
  Mo     -2.883560      2.463638      5.075390
  N      -4.302537      1.969985      6.352101
  C      -4.051728      2.125207      7.784027
  C      -2.569588      1.926890      8.054272
  N      -1.768881      2.718629      7.073300
  C      -0.396598      2.176889      6.906236
  C      -0.500742      0.835542      6.216254
  C      -1.681804      4.153952      7.457389
  C      -1.693422      4.942091      6.156676
  N      -2.852271      4.448322      5.437364
  H       0.453986      0.591313      5.708314
  H      -0.653810      0.028122      6.964948
  H       0.154522      2.896914      6.285440
  H       0.112112      2.104691      7.883063
  H      -1.756354      6.026876      6.341701
  H      -0.760751      4.774239      5.591629
  H      -2.576848      4.416858      8.036903
  H      -0.791724      4.321305      8.087165
  H      -4.612757      1.388544      8.379620
  H      -4.378776      3.131851      8.117180
  H      -2.330659      0.867342      7.907095
  H      -2.292710      2.215669      9.082475
  C      -4.001835     -6.458225      2.986164
  C      -3.244763     -5.199020      3.339585
  O      -2.142984     -5.260175      3.883511
  C      -3.872468     -3.880969      3.016142
  C      -5.032758     -3.761991      2.221502
  C      -5.548646     -2.488779      1.950630
  C      -4.935802     -1.366731      2.473489
  F      -5.499602     -0.162164      2.198945
  C      -3.764756     -1.424697      3.288906
  C      -3.122759     -0.297135      3.882420
  O      -3.526713      0.922444      3.706192
  C      -1.955892     -0.427754      4.804852
  C      -3.271514     -2.734142      3.529509
  C      -5.711899     11.929197      1.848131
  C      -4.795594     10.748214      2.083877
  O      -3.717637     10.662212      1.501695
  C      -5.237884      9.690574      3.045939
  C      -6.441492      9.785296      3.773714
  C      -6.797301      8.775978      4.666137
  C      -5.953947      7.685646      4.829558
  F      -6.352669      6.726875      5.707494
  C      -4.743684      7.536172      4.122862
  C      -3.789110      6.394687      4.235041
  O      -2.862340      6.283668      3.430563
  C      -3.946106      5.379770      5.378762
  C      -4.422884      8.572142      3.229371
  C      -7.823249     -5.665037      4.053184
  C      -6.923033     -4.748207      4.855854
  O      -5.970499     -5.201563      5.492569
  C      -7.235022     -3.291386      4.876622
  C      -8.379962     -2.760075      4.255006
  C      -8.644337     -1.396344      4.303417
  C      -7.748917     -0.558639      4.960408
  F      -8.059836      0.761142      5.004126
  C      -6.582716     -1.031697      5.580110
  C      -5.537708     -0.182737      6.244555
  O      -4.671049     -0.713918      6.930341
  C      -5.549867      1.335276      6.018612
  C      -6.359632     -2.415801      5.528922
  H      -3.397638     -7.330386      3.257876
  H      -4.951722     -6.481122      3.541472
  H      -4.240092     -6.493913      1.912468
  H      -5.518740     -4.640672      1.800310
  H      -6.443162     -2.356106      1.340645
  H      -1.091719     -0.896677      4.285272
  H      -2.203955     -1.111581      5.648298
  H      -2.382123     -2.875217      4.144163
  H      -5.882244     12.482272      2.784742
  H      -6.696540     11.595385      1.486691
  H      -5.255722     12.596077      1.109077
  H      -7.103745     10.641615      3.650046
  H      -7.724457      8.818774      5.238351
  H      -4.044573      5.942995      6.328440
  H      -4.908083      4.860006      5.263775
  H      -3.494809      8.490964      2.662185
  H      -8.850097     -5.647612      4.451253
  H      -7.436141     -6.687979      4.112953
  H      -7.877572     -5.352096      2.999879
  H      -9.078490     -3.412517      3.730630
  H      -9.534268     -0.967189      3.842721
  H      -6.396807      1.741370      6.610170
  H      -5.796960      1.521990      4.964820
  H      -5.460857     -2.811633      6.002425
  N      -1.270922      3.125140      3.427365
  H      -1.592275      4.000818      3.000916
  H      -1.254148      2.401445      2.705406
  H      -0.303733      3.270596      3.725814
  N      -4.237712      3.175951      3.628495
  N      -4.968212      3.547601      2.860906
92
Coordinates from ORCA-job orca E -6617.661001665769
  N      -1.619212      0.909294      5.283656
  Mo     -2.902328      2.482086      5.114563
  N      -4.302335      1.940040      6.398497
  C      -4.037533      2.079632      7.828907
  C      -2.551711      1.890912      8.081892
  N      -1.766579      2.703530      7.106363
  C      -0.395003      2.170631      6.908048
  C      -0.505710      0.839777      6.199540
  C      -1.680396      4.131955      7.515288
  C      -1.709667      4.943353      6.229945
  N      -2.876163      4.463220      5.516386
  H       0.446774      0.600900      5.685065
  H      -0.657923      0.022441      6.937346
  H       0.139705      2.902792      6.287051
  H       0.131756      2.088127      7.874434
  H      -1.772238      6.024763      6.434888
  H      -0.782494      4.787690      5.651964
  H      -2.568809      4.379767      8.111225
  H      -0.782451      4.290224      8.136355
  H      -4.583807      1.328231      8.419715
  H      -4.371612      3.078563      8.177975
  H      -2.304799      0.835469      7.918606
  H      -2.265840      2.166792      9.111306
  C      -4.006070     -6.409722      2.868584
  C      -3.268685     -5.152037      3.266207
  O      -2.178169     -5.217628      3.831669
  C      -3.904697     -3.832011      2.969370
  C      -5.061863     -3.705007      2.172728
  C      -5.585201     -2.429897      1.925486
  C      -4.978539     -1.313825      2.468176
  F      -5.546982     -0.107695      2.212135
  C      -3.809077     -1.379692      3.284721
  C      -3.164983     -0.259684      3.891771
  O      -3.561531      0.963563      3.723968
  C      -1.998993     -0.404827      4.811283
  C      -3.313076     -2.691317      3.507218
  C      -5.680832     11.855701      1.697732
  C      -4.774464     10.674752      1.968450
  O      -3.705753     10.554099      1.375652
  C      -5.214480      9.660201      2.976802
  C      -6.409969      9.794043      3.711600
  C      -6.764904      8.823618      4.646499
  C      -5.928704      7.733407      4.843778
  F      -6.326823      6.813518      5.762958
  C      -4.726066      7.546012      4.133540
  C      -3.779512      6.403267      4.282663
  O      -2.840598      6.272381      3.494111
  C      -3.956179      5.408189      5.442207
  C      -4.405935      8.544317      3.197195
  C      -7.791260     -5.700281      4.054193
  C      -6.883651     -4.785756      4.850589
  O      -5.915649     -5.238752      5.461756
  C      -7.201862     -3.329848      4.890578
  C      -8.356517     -2.801991      4.287989
  C      -8.631091     -1.441074      4.354002
  C      -7.734065     -0.605291      5.011240
  F      -8.055570      0.710798      5.074467
  C      -6.558586     -1.074389      5.614576
  C      -5.520286     -0.222313      6.285260
  O      -4.652905     -0.752874      6.972768
  C      -5.545342      1.297736      6.068519
  C      -6.324890     -2.456983      5.544900
  H      -3.391076     -7.280878      3.118301
  H      -4.958717     -6.465200      3.416111
  H      -4.238146     -6.415858      1.793194
  H      -5.541911     -4.577913      1.733269
  H      -6.479011     -2.291271      1.315935
  H      -1.147029     -0.901559      4.299078
  H      -2.266037     -1.071090      5.664348
  H      -2.425897     -2.839062      4.123373
  H      -5.833335     12.447562      2.613450
  H      -6.674098     11.520097      1.362603
  H      -5.226639     12.487177      0.927092
  H      -7.066347     10.650227      3.559809
  H      -7.685310      8.896237      5.226409
  H      -4.045349      5.988490      6.382382
  H      -4.925084      4.899970      5.336194
  H      -3.483436      8.433389      2.626099
  H      -8.809144     -5.697716      4.474664
  H      -7.392995     -6.719918      4.093288
  H      -7.872100     -5.375125      3.006540
  H      -9.055609     -3.454679      3.764790
  H      -9.529245     -1.013349      3.908404
  H      -6.392617      1.695561      6.665700
  H      -5.797198      1.489201      5.017030
  H      -5.419913     -2.852599      6.006309
  N      -1.316634      3.203222      3.468509
  H      -1.641956      4.098837      3.087225
  H      -1.311584      2.512793      2.714298
  H      -0.343787      3.332957      3.756196
  N      -4.270297      3.216527      3.691710
  N      -4.998906      3.605251      2.930675
92
Coordinates from ORCA-job orca E -6617.661808339121
  N      -1.629627      0.933594      5.273118
  Mo     -2.924303      2.501352      5.159218
  N      -4.298522      1.904454      6.453028
  C      -4.015730      2.026959      7.879959
  C      -2.525356      1.852071      8.111310
  N      -1.761580      2.689035      7.140301
  C      -0.391072      2.169199      6.907127
  C      -0.507706      0.850121      6.177810
  C      -1.678292      4.109736      7.575830
  C      -1.730463      4.945258      6.307614
  N      -2.905195      4.477377      5.602589
  H       0.441077      0.620868      5.652315
  H      -0.653468      0.021219      6.903508
  H       0.126547      2.915107      6.288044
  H       0.155633      2.074075      7.861328
  H      -1.792477      6.022524      6.534851
  H      -0.809514      4.804358      5.715078
  H      -2.558298      4.338918      8.190995
  H      -0.770794      4.261695      8.184767
  H      -4.544811      1.260525      8.467208
  H      -4.355955      3.017471      8.247420
  H      -2.268198      0.801973      7.930059
  H      -2.228937      2.114730      9.141349
  C      -3.995201     -6.355502      2.756043
  C      -3.281380     -5.098914      3.198052
  O      -2.196046     -5.166115      3.772747
  C      -3.927221     -3.778968      2.923304
  C      -5.081144     -3.646707      2.124432
  C      -5.613755     -2.371169      1.899074
  C      -5.015411     -1.259851      2.460805
  F      -5.590455     -0.053331      2.223006
  C      -3.848644     -1.331325      3.278845
  C      -3.205955     -0.217143      3.901323
  O      -3.597136      1.008335      3.744849
  C      -2.039975     -0.377060      4.816698
  C      -3.346478     -2.643118      3.483322
  C      -5.647532     11.766396      1.540053
  C      -4.754988     10.583654      1.845491
  O      -3.699070     10.420980      1.240021
  C      -5.191312      9.620185      2.904272
  C      -6.374368      9.800688      3.648902
  C      -6.727976      8.875833      4.629299
  C      -5.902574      7.784082      4.861047
  F      -6.299088      6.909269      5.823923
  C      -4.711506      7.551986      4.144454
  C      -3.777495      6.406212      4.330416
  O      -2.833970      6.246238      3.550682
  C      -3.970224      5.437438      5.511197
  C      -4.392248      8.505857      3.162024
  C      -7.785948     -5.728836      4.049833
  C      -6.862658     -4.822573      4.837252
  O      -5.882995     -5.281849      5.422032
  C      -7.180097     -3.366284      4.899952
  C      -8.342640     -2.836211      4.317712
  C      -8.619623     -1.476879      4.402006
  C      -7.716348     -0.647877      5.058994
  F      -8.043110      0.665886      5.140935
  C      -6.532398     -1.119006      5.644445
  C      -5.496331     -0.270059      6.321018
  O      -4.620171     -0.805182      6.997655
  C      -5.537010      1.253423      6.125383
  C      -6.295861     -2.501393      5.555322
  H      -3.365058     -7.222863      2.979910
  H      -4.947662     -6.447584      3.298552
  H      -4.225059     -6.330642      1.680581
  H      -5.555012     -4.515120      1.669550
  H      -6.507376     -2.228327      1.290283
  H      -1.199892     -0.897535      4.309684
  H      -2.322148     -1.028571      5.677363
  H      -2.461683     -2.794971      4.101596
  H      -5.774740     12.399490      2.431770
  H      -6.652038     11.433787      1.237004
  H      -5.196895     12.356465      0.735258
  H      -7.021925     10.658056      3.468634
  H      -7.638645      8.984571      5.218818
  H      -4.047882      6.038666      6.438663
  H      -4.947264      4.943073      5.416275
  H      -3.478776      8.359294      2.584568
  H      -8.794091     -5.732351      4.492791
  H      -7.385589     -6.748237      4.068641
  H      -7.890671     -5.391339      3.008372
  H      -9.045989     -3.485380      3.795996
  H      -9.523842     -1.045614      3.972476
  H      -6.384643      1.635905      6.732288
  H      -5.796508      1.457251      5.078508
  H      -5.386440     -2.902026      6.003236
  N      -1.372036      3.285996      3.516842
  H      -1.705200      4.199702      3.185896
  H      -1.379091      2.632915      2.729894
  H      -0.393734      3.402378      3.791705
  N      -4.314167      3.255677      3.767618
  N      -5.044108      3.657788      3.014927
92
Coordinates from ORCA-job orca E -6617.662549134227
  N      -1.649301      0.955679      5.270020
  Mo     -2.951686      2.519776      5.213144
  N      -4.294292      1.873080      6.519651
  C      -3.989970      1.977376      7.941437
  C      -2.494766      1.814227      8.146756
  N      -1.754903      2.673856      7.177266
  C      -0.387735      2.165426      6.907094
  C      -0.514572      0.858366      6.157859
  C      -1.670662      4.086250      7.638828
  C      -1.748733      4.945158      6.388434
  N      -2.934064      4.488666      5.695608
  H       0.427465      0.638062      5.616818
  H      -0.651208      0.018639      6.872300
  H       0.115598      2.922980      6.290582
  H       0.180538      2.055052      7.847165
  H      -1.807553      6.017574      6.639061
  H      -0.835653      4.818699      5.779519
  H      -2.539837      4.298017      8.274734
  H      -0.751989      4.232322      8.232477
  H      -4.503457      1.199126      8.527263
  H      -4.330721      2.960780      8.328215
  H      -2.230081      0.769452      7.947094
  H      -2.185237      2.064023      9.176179
  C      -3.992269     -6.294114      2.633890
  C      -3.299887     -5.041318      3.119299
  O      -2.224726     -5.111938      3.711777
  C      -3.957384     -3.721368      2.872381
  C      -5.107746     -3.580046      2.071283
  C      -5.649302     -2.303737      1.872619
  C      -5.059182     -1.200197      2.458233
  F      -5.639380      0.007943      2.243061
  C      -3.895823     -1.281259      3.277466
  C      -3.255384     -0.173656      3.918479
  O      -3.640988      1.053229      3.776634
  C      -2.088252     -0.350521      4.828407
  C      -3.387568     -2.593273      3.459419
  C      -5.623063     11.648032      1.367210
  C      -4.743508     10.465911      1.709652
  O      -3.706396     10.253252      1.087448
  C      -5.169783      9.564343      2.825622
  C      -6.333666      9.800084      3.584593
  C      -6.680587      8.930676      4.616636
  C      -5.867795      7.837678      4.884852
  F      -6.256517      7.017899      5.897621
  C      -4.694929      7.552498      4.156597
  C      -3.776733      6.402902      4.378454
  O      -2.836559      6.205784      3.600437
  C      -3.980601      5.467607      5.585556
  C      -4.381254      8.452288      3.122257
  C      -7.753625     -5.746097      4.025489
  C      -6.824025     -4.846417      4.813287
  O      -5.830860     -5.308207      5.370611
  C      -7.149955     -3.392608      4.905025
  C      -8.320749     -2.861990      4.340427
  C      -8.603648     -1.505358      4.446762
  C      -7.699201     -0.681920      5.108788
  F      -8.035863      0.628388      5.210799
  C      -6.506990     -1.154113      5.679089
  C      -5.474076     -0.310449      6.363645
  O      -4.589017     -0.850340      7.028764
  C      -5.530302      1.215832      6.193981
  C      -6.264638     -2.534849      5.567522
  H      -3.350124     -7.158175      2.835260
  H      -4.945679     -6.418143      3.168622
  H      -4.216711     -6.239516      1.558536
  H      -5.575076     -4.441689      1.597089
  H      -6.542112     -2.153553      1.264403
  H      -1.261058     -0.892201      4.323249
  H      -2.381924     -0.989354      5.695095
  H      -2.504955     -2.751620      4.078727
  H      -5.717128     12.326640      2.229041
  H      -6.640378     11.319278      1.105637
  H      -5.182490     12.188962      0.523246
  H      -6.971318     10.658281      3.374903
  H      -7.576367      9.083103      5.219175
  H      -4.041582      6.093370      6.497103
  H      -4.968302      4.992054      5.505539
  H      -3.482472      8.263225      2.534268
  H      -8.753854     -5.765526      4.485369
  H      -7.345063     -6.762394      4.018802
  H      -7.878507     -5.389673      2.992592
  H      -9.024237     -3.507635      3.814830
  H      -9.513136     -1.071659      4.031099
  H      -6.377687      1.580988      6.811937
  H      -5.798028      1.434954      5.152558
  H      -5.350424     -2.938710      6.002394
  N      -1.434878      3.359109      3.572854
  H      -1.775319      4.289790      3.297070
  H      -1.460287      2.745387      2.755178
  H      -0.450537      3.459320      3.831581
  N      -4.366582      3.292496      3.857811
  N      -5.100279      3.703920      3.113802
92
Coordinates from ORCA-job orca E -6617.663126865627
  N      -1.659045      0.970734      5.271752
  Mo     -2.964096      2.533986      5.258326
  N      -4.283365      1.853145      6.569864
  C      -3.966065      1.940352      7.988499
  C      -2.467677      1.781111      8.175680
  N      -1.743383      2.658191      7.209340
  C      -0.379369      2.157094      6.912823
  C      -0.514861      0.860553      6.146970
  C      -1.656427      4.062076      7.695263
  C      -1.754624      4.943432      6.462645
  N      -2.947547      4.494201      5.776807
  H       0.421306      0.646081      5.593935
  H      -0.646446      0.012679      6.852275
  H       0.117099      2.922870      6.301117
  H       0.203685      2.031671      7.842064
  H      -1.813173      6.009971      6.736926
  H      -0.847167      4.833334      5.841329
  H      -2.517722      4.259491      8.346066
  H      -0.730017      4.201795      8.278196
  H      -4.472952      1.156026      8.571906
  H      -4.302413      2.919689      8.390122
  H      -2.200334      0.740309      7.960228
  H      -2.149765      2.019069      9.205221
  C      -3.996132     -6.238509      2.530842
  C      -3.319997     -4.993965      3.058573
  O      -2.251375     -5.071136      3.661291
  C      -3.980185     -3.671610      2.829643
  C      -5.124712     -3.517639      2.023122
  C      -5.668455     -2.239425      1.844613
  C      -5.082591     -1.145273      2.452074
  F      -5.662094      0.066113      2.255367
  C      -3.924494     -1.239496      3.275130
  C      -3.286647     -0.138785      3.934053
  O      -3.664132      1.089505      3.802409
  C      -2.122747     -0.331702      4.845218
  C      -3.416383     -2.552818      3.440420
  C      -5.639677     11.524930      1.225760
  C      -4.761056     10.350637      1.596392
  O      -3.740911     10.102056      0.959782
  C      -5.167517      9.502353      2.760844
  C      -6.314004      9.778524      3.532374
  C      -6.644643      8.957787      4.608647
  C      -5.833886      7.871528      4.908184
  F      -6.204968      7.100745      5.964488
  C      -4.677267      7.547351      4.168794
  C      -3.765034      6.401435      4.419272
  O      -2.823830      6.183715      3.645408
  C      -3.975372      5.491872      5.645522
  C      -4.378732      8.399582      3.090097
  C      -7.743109     -5.749574      4.017049
  C      -6.805745     -4.852615      4.799551
  O      -5.800939     -5.314812      5.334516
  C      -7.135327     -3.400101      4.906374
  C      -8.309083     -2.866454      4.348868
  C      -8.590174     -1.510049      4.465510
  C      -7.684347     -0.691095      5.130859
  F      -8.022989      0.618654      5.240559
  C      -6.490147     -1.167168      5.696689
  C      -5.459064     -0.331924      6.390073
  O      -4.569969     -0.877836      7.047262
  C      -5.520229      1.196047      6.241756
  C      -6.249107     -2.547614      5.573286
  H      -3.346387     -7.101759      2.710034
  H      -4.950197     -6.387831      3.058371
  H      -4.215590     -6.154057      1.456455
  H      -5.588209     -4.371609      1.531448
  H      -6.558176     -2.079673      1.234272
  H      -1.307157     -0.894717      4.345384
  H      -2.430473     -0.956073      5.717332
  H      -2.538762     -2.720449      4.063995
  H      -5.706999     12.239317      2.060711
  H      -6.665215     11.193347      1.002981
  H      -5.216212     12.026473      0.349309
  H      -6.950766     10.631200      3.298324
  H      -7.526524      9.143101      5.222454
  H      -4.022395      6.136346      6.543895
  H      -4.972932      5.034853      5.576279
  H      -3.493554      8.179582      2.492319
  H      -8.736816     -5.776732      4.490352
  H      -7.331002     -6.764208      3.995211
  H      -7.882477     -5.383255      2.989406
  H      -9.013948     -3.508326      3.820764
  H      -9.500141     -1.072239      4.055222
  H      -6.366642      1.550559      6.867080
  H      -5.791102      1.428937      5.204081
  H      -5.334486     -2.955457      6.003460
  N      -1.468601      3.409627      3.625710
  H      -1.806700      4.357510      3.405581
  H      -1.517634      2.835694      2.780863
  H      -0.478714      3.484487      3.870474
  N      -4.393865      3.321411      3.930252
  N      -5.128444      3.737027      3.189300
92
Coordinates from ORCA-job orca E -6617.663560114241
  N      -1.656724      0.978078      5.270286
  Mo     -2.961520      2.543398      5.284707
  N      -4.268974      1.847978      6.595938
  C      -3.945587      1.920641      8.014179
  C      -2.445864      1.755522      8.190465
  N      -1.727724      2.643729      7.228369
  C      -0.365585      2.146153      6.915791
  C      -0.506780      0.857562      6.137965
  C      -1.636791      4.039699      7.735157
  C      -1.749783      4.941597      6.519412
  N      -2.947047      4.495364      5.835089
  H       0.424959      0.646028      5.576868
  H      -0.636220      0.004425      6.837120
  H       0.127387      2.917997      6.308767
  H       0.225544      2.009945      7.838416
  H      -1.813688      6.001694      6.815575
  H      -0.846118      4.850289      5.889082
  H      -2.493047      4.226638      8.395809
  H      -0.705685      4.171707      8.311927
  H      -4.453613      1.134963      8.594262
  H      -4.274147      2.898669      8.425423
  H      -2.181613      0.716770      7.962060
  H      -2.122305      1.982808      9.220476
  C      -4.020980     -6.201999      2.468389
  C      -3.349381     -4.966666      3.023126
  O      -2.292203     -5.054570      3.643929
  C      -4.006044     -3.639774      2.807201
  C      -5.147466     -3.472196      1.998891
  C      -5.686887     -2.190816      1.832531
  C      -5.097354     -1.105219      2.452160
  F      -5.670798      0.110364      2.266637
  C      -3.941562     -1.213170      3.276694
  C      -3.301557     -0.118975      3.945640
  O      -3.668819      1.111985      3.816540
  C      -2.142172     -0.322566      4.861316
  C      -3.440290     -2.529787      3.432791
  C      -5.680281     11.428188      1.138127
  C      -4.787190     10.272923      1.534003
  O      -3.769691     10.015757      0.896875
  C      -5.178903      9.452524      2.723732
  C      -6.325533      9.737151      3.491987
  C      -6.642706      8.942634      4.591889
  C      -5.819605      7.873779      4.917985
  F      -6.177730      7.129982      5.997447
  C      -4.661629      7.541762      4.182800
  C      -3.737682      6.411866      4.458040
  O      -2.781235      6.201985      3.699873
  C      -3.959352      5.507174      5.684620
  C      -4.376552      8.367993      3.079997
  C      -7.732194     -5.742875      4.016886
  C      -6.792385     -4.843632      4.794328
  O      -5.789312     -5.305640      5.333064
  C      -7.122953     -3.391378      4.899978
  C      -8.290509     -2.853966      4.330976
  C      -8.567176     -1.496177      4.446274
  C      -7.666398     -0.679930      5.121484
  F      -8.000658      0.631462      5.226862
  C      -6.479781     -1.160262      5.700259
  C      -5.454037     -0.332057      6.406581
  O      -4.569574     -0.883038      7.065994
  C      -5.510078      1.196526      6.267515
  C      -6.242607     -2.541236      5.576478
  H      -3.372394     -7.068419      2.636162
  H      -4.977658     -6.360780      2.988444
  H      -4.234103     -6.098788      1.394476
  H      -5.612777     -4.319310      1.496921
  H      -6.574423     -2.021489      1.221545
  H      -1.337366     -0.907481      4.370250
  H      -2.464563     -0.928420      5.740897
  H      -2.566403     -2.708121      4.058621
  H      -5.748593     12.163353      1.954742
  H      -6.703502     11.079404      0.931471
  H      -5.268656     11.910911      0.245595
  H      -6.973226     10.575763      3.237807
  H      -7.524042      9.135718      5.204190
  H      -4.002020      6.156836      6.579182
  H      -4.963243      5.063268      5.614245
  H      -3.491268      8.142240      2.484511
  H      -8.726751     -5.763468      4.488872
  H      -7.323389     -6.758942      4.001577
  H      -7.867859     -5.381938      2.986730
  H      -8.992579     -3.492984      3.795728
  H      -9.471028     -1.054396      4.026646
  H      -6.352797      1.551297      6.897634
  H      -5.781979      1.436733      5.231409
  H      -5.333585     -2.951942      6.015831
  N      -1.471532      3.434797      3.659599
  H      -1.793400      4.399382      3.488377
  H      -1.550852      2.897931      2.793215
  H      -0.476298      3.473176      3.889918
  N      -4.394812      3.341634      3.971685
  N      -5.128262      3.758435      3.230013
92
Coordinates from ORCA-job orca E -6617.663861824354
  N      -1.645614      0.989818      5.267920
  Mo     -2.955365      2.553842      5.304760
  N      -4.255693      1.842809      6.612725
  C      -3.927646      1.899357      8.030999
  C      -2.427071      1.729779      8.198538
  N      -1.714316      2.632759      7.245070
  C      -0.351186      2.143776      6.920936
  C      -0.490228      0.863705      6.128637
  C      -1.624272      4.020844      7.773306
  C      -1.753123      4.943754      6.575705
  N      -2.952031      4.497811      5.890906
  H       0.438862      0.662419      5.559759
  H      -0.612607      0.002656      6.819051
  H       0.135869      2.925771      6.321860
  H       0.243816      1.999739      7.839799
  H      -1.829051      5.996514      6.894040
  H      -0.852442      4.876844      5.937554
  H      -2.475576      4.194109      8.444163
  H      -0.689101      4.146473      8.344286
  H      -4.435821      1.109607      8.604844
  H      -4.251800      2.874349      8.452630
  H      -2.163651      0.694409      7.953954
  H      -2.098256      1.944177      9.229554
  C      -4.039988     -6.165782      2.403101
  C      -3.372959     -4.942828      2.989982
  O      -2.320106     -5.043705      3.616000
  C      -4.020470     -3.609803      2.783991
  C      -5.160190     -3.429039      1.976216
  C      -5.693852     -2.144509      1.819941
  C      -5.098565     -1.066908      2.448454
  F      -5.666152      0.152289      2.272825
  C      -3.942873     -1.187777      3.272426
  C      -3.299870     -0.100694      3.949713
  O      -3.661579      1.132692      3.823639
  C      -2.144413     -0.310000      4.869167
  C      -3.448884     -2.508104      3.419459
  C      -5.707744     11.336019      1.060445
  C      -4.805485     10.196777      1.481686
  O      -3.785940      9.933750      0.850604
  C      -5.188380      9.402573      2.692211
  C      -6.337619      9.695085      3.453337
  C      -6.646555      8.924703      4.572713
  C      -5.813445      7.872099      4.924224
  F      -6.163415      7.153770      6.023296
  C      -4.652070      7.532931      4.197524
  C      -3.716908      6.418110      4.498442
  O      -2.741546      6.219488      3.761991
  C      -3.953169      5.517124      5.721723
  C      -4.375132      8.335532      3.075281
  C      -7.741521     -5.739407      4.032131
  C      -6.801719     -4.839617      4.808435
  O      -5.788364     -5.297856      5.331097
  C      -7.129194     -3.386517      4.907834
  C      -8.293265     -2.846227      4.333646
  C      -8.561906     -1.486026      4.442522
  C      -7.658941     -0.670872      5.115666
  F      -7.984882      0.642927      5.214108
  C      -6.476136     -1.154007      5.699878
  C      -5.446658     -0.331584      6.405621
  O      -4.564218     -0.888395      7.062904
  C      -5.500433      1.198500      6.283061
  C      -6.247187     -2.536800      5.581603
  H      -3.391880     -7.035535      2.554680
  H      -4.999474     -6.337607      2.913645
  H      -4.247997     -6.038940      1.330825
  H      -5.630117     -4.270120      1.468247
  H      -6.580739     -1.966473      1.210655
  H      -1.345862     -0.909217      4.386382
  H      -2.479218     -0.901609      5.753809
  H      -2.577562     -2.697311      4.045739
  H      -5.781532     12.088449      1.860673
  H      -6.728038     10.974190      0.862004
  H      -5.300756     11.802283      0.157161
  H      -6.994126     10.520458      3.179593
  H      -7.529147      9.124902      5.180847
  H      -3.996810      6.170373      6.614168
  H      -4.959889      5.080140      5.647406
  H      -3.487476      8.104760      2.485257
  H      -8.736567     -5.757855      4.502892
  H      -7.332896     -6.755533      4.018301
  H      -7.875636     -5.379806      3.001128
  H      -8.997996     -3.483796      3.800208
  H      -9.462087     -1.040935      4.018383
  H      -6.337705      1.551258      6.921813
  H      -5.776355      1.450813      5.250967
  H      -5.340787     -2.949517      6.024677
  N      -1.466046      3.460992      3.691121
  H      -1.765657      4.440136      3.565430
  H      -1.575100      2.963943      2.804573
  H      -0.466879      3.459550      3.906444
  N      -4.392717      3.358932      4.003611
  N      -5.126461      3.774027      3.260810
92
Coordinates from ORCA-job orca E -6617.664037933081
  N      -1.640029      0.999987      5.266128
  Mo     -2.952734      2.564769      5.323889
  N      -4.246807      1.841817      6.631065
  C      -3.910569      1.883642      8.048091
  C      -2.409618      1.708136      8.204494
  N      -1.701941      2.623677      7.258773
  C      -0.338949      2.141573      6.922948
  C      -0.478043      0.869144      6.117973
  C      -1.609622      4.004609      7.805222
  C      -1.755417      4.946082      6.624728
  N      -2.957363      4.501650      5.943215
  H       0.447593      0.678171      5.540079
  H      -0.591688      0.000674      6.800262
  H       0.141744      2.932765      6.330576
  H       0.259691      1.991339      7.838417
  H      -1.842486      5.991679      6.963539
  H      -0.859568      4.902760      5.977166
  H      -2.452984      4.166213      8.488854
  H      -0.668338      4.123669      8.367158
  H      -4.417947      1.089862      8.616710
  H      -4.229701      2.855991      8.479625
  H      -2.149353      0.675903      7.943435
  H      -2.072643      1.909102      9.235617
  C      -4.069000     -6.131066      2.348828
  C      -3.403966     -4.919154      2.960835
  O      -2.363676     -5.034917      3.605062
  C      -4.044722     -3.581146      2.767855
  C      -5.185451     -3.389229      1.964399
  C      -5.714942     -2.101981      1.819259
  C      -5.113131     -1.031250      2.453627
  F      -5.676991      0.190606      2.288119
  C      -3.954706     -1.163145      3.273395
  C      -3.304816     -0.083250      3.955040
  O      -3.661440      1.152720      3.833084
  C      -2.150436     -0.298299      4.873904
  C      -3.466519     -2.486744      3.410295
  C      -5.730234     11.244418      0.987854
  C      -4.817478     10.125174      1.438969
  O      -3.796517      9.854059      0.813739
  C      -5.195024      9.355938      2.667344
  C      -6.347842      9.655605      3.419862
  C      -6.651028      8.908277      4.556425
  C      -5.809266      7.871059      4.932042
  F      -6.153422      7.176803      6.048381
  C      -4.644258      7.525417      4.215054
  C      -3.698811      6.424861      4.541033
  O      -2.704490      6.239008      3.827745
  C      -3.949661      5.526644      5.760174
  C      -4.372637      8.305675      3.076090
  C      -7.735255     -5.737615      4.042063
  C      -6.786799     -4.833576      4.802053
  O      -5.782361     -5.293480      5.340147
  C      -7.114690     -3.380483      4.898140
  C      -8.272690     -2.838842      4.313101
  C      -8.538937     -1.477810      4.418379
  C      -7.641753     -0.663876      5.100253
  F      -7.964963      0.650475      5.195794
  C      -6.465663     -1.148213      5.696748
  C      -5.441050     -0.329213      6.412776
  O      -4.553957     -0.890948      7.060143
  C      -5.494810      1.202253      6.304398
  C      -6.238071     -2.531406      5.579224
  H      -3.426177     -7.005578      2.495591
  H      -5.035872     -6.307882      2.843485
  H      -4.264206     -5.988362      1.276232
  H      -5.660745     -4.225060      1.452723
  H      -6.603395     -1.916606      1.214567
  H      -1.357429     -0.907887      4.395979
  H      -2.494483     -0.879347      5.762341
  H      -2.594614     -2.685009      4.033211
  H      -5.813588     12.015850      1.768849
  H      -6.746442     10.867542      0.796298
  H      -5.326203     11.692251      0.073981
  H      -7.011841     10.468394      3.127248
  H      -7.535482      9.115258      5.159531
  H      -3.994260      6.182909      6.651276
  H      -4.958199      5.094998      5.682933
  H      -3.481730      8.070096      2.492727
  H      -8.732915     -5.732806      4.507588
  H      -7.339027     -6.758700      4.050982
  H      -7.859914     -5.397948      3.003063
  H      -8.974080     -3.475265      3.773841
  H      -9.433827     -1.031050      3.984677
  H      -6.325886      1.551681      6.953238
  H      -5.777928      1.465385      5.277195
  H      -5.336136     -2.944868      6.030864
  N      -1.463227      3.482521      3.718270
  H      -1.734999      4.474247      3.632388
  H      -1.604828      3.024647      2.815329
  H      -0.461322      3.438203      3.914855
  N      -4.394448      3.377800      4.036005
  N      -5.130114      3.792208      3.294478
92
Coordinates from ORCA-job orca E -6617.664115630990
  N      -1.634873      1.002770      5.267657
  Mo     -2.945631      2.571345      5.336291
  N      -4.238783      1.844594      6.641205
  C      -3.898100      1.877487      8.057139
  C      -2.397519      1.695963      8.207913
  N      -1.689977      2.616808      7.267404
  C      -0.328304      2.135755      6.926274
  C      -0.470156      0.867481      6.115049
  C      -1.593308      3.993446      7.823570
  C      -1.747187      4.945567      6.652820
  N      -2.950721      4.504242      5.973131
  H       0.453587      0.680389      5.532809
  H      -0.580741     -0.004476      6.793177
  H       0.151246      2.930328      6.337581
  H       0.271240      1.981064      7.840414
  H      -1.839199      5.986708      7.004308
  H      -0.854181      4.915792      6.000333
  H      -2.430834      4.149866      8.515330
  H      -0.647791      4.107820      8.379362
  H      -4.406838      1.082318      8.622597
  H      -4.212719      2.849106      8.493910
  H      -2.141976      0.665154      7.937174
  H      -2.056087      1.887412      9.239417
  C      -4.080621     -6.108251      2.314676
  C      -3.422817     -4.903607      2.948951
  O      -2.389277     -5.027624      3.602326
  C      -4.059280     -3.563025      2.761932
  C      -5.200711     -3.365194      1.961115
  C      -5.727685     -2.076064      1.822757
  C      -5.122054     -1.009191      2.459831
  F      -5.684640      0.214225      2.301541
  C      -3.961599     -1.147079      3.275788
  C      -3.305540     -0.071525      3.958266
  O      -3.657805      1.165888      3.839982
  C      -2.151961     -0.292954      4.876103
  C      -3.476926     -2.472431      3.407008
  C      -5.760440     11.177335      0.943870
  C      -4.834104     10.078297      1.415713
  O      -3.804685      9.814860      0.801094
  C      -5.206743      9.321119      2.652949
  C      -6.367233      9.614208      3.396004
  C      -6.665184      8.878004      4.541154
  C      -5.810781      7.857567      4.934127
  F      -6.149905      7.173629      6.058484
  C      -4.638031      7.519384      4.227169
  C      -3.679197      6.435540      4.571579
  O      -2.671814      6.263645      3.873359
  C      -3.939059      5.532972      5.784915
  C      -4.371373      8.288463      3.079764
  C      -7.741109     -5.724494      4.039696
  C      -6.796479     -4.825061      4.809730
  O      -5.791617     -5.286651      5.345224
  C      -7.116938     -3.369877      4.898978
  C      -8.266457     -2.823160      4.302208
  C      -8.525241     -1.460312      4.400088
  C      -7.629432     -0.649482      5.087301
  F      -7.945297      0.667212      5.174601
  C      -6.461156     -1.138896      5.695412
  C      -5.436544     -0.323404      6.415391
  O      -4.556563     -0.888017      7.070637
  C      -5.488290      1.208592      6.312912
  C      -6.240427     -2.523805      5.583977
  H      -3.440407     -6.984771      2.460579
  H      -5.054833     -6.291092      2.792364
  H      -4.260985     -5.953321      1.241182
  H      -5.679393     -4.198062      1.447924
  H      -6.617584     -1.886408      1.221605
  H      -1.361848     -0.907177      4.399637
  H      -2.501531     -0.870680      5.764766
  H      -2.604095     -2.674985      4.027243
  H      -5.862309     11.957401      1.714007
  H      -6.769094     10.782288      0.749124
  H      -5.356181     11.619768      0.027454
  H      -7.041522     10.413349      3.089542
  H      -7.554969      9.080910      5.137686
  H      -3.986413      6.188314      6.676841
  H      -4.948440      5.104547      5.703262
  H      -3.474218      8.057991      2.503952
  H      -8.744784     -5.712291      4.491655
  H      -7.351235     -6.747943      4.054812
  H      -7.850044     -5.385552      2.998557
  H      -8.966837     -3.456905      3.758582
  H      -9.413193     -1.009742      3.956234
  H      -6.318698      1.556385      6.963610
  H      -5.771126      1.477167      5.287296
  H      -5.344166     -2.940732      6.043593
  N      -1.451321      3.491390      3.736693
  H      -1.699710      4.490947      3.673241
  H      -1.616024      3.058786      2.825205
  H      -0.449124      3.414933      3.920488
  N      -4.385708      3.392626      4.055528
  N      -5.121893      3.809265      3.315207
92
Coordinates from ORCA-job orca E -6617.664154018953
  N      -1.637272      1.006204      5.271664
  Mo     -2.948385      2.575877      5.347242
  N      -4.240016      1.842378      6.651184
  C      -3.895057      1.871858      8.065826
  C      -2.394480      1.689739      8.212233
  N      -1.688566      2.614847      7.275208
  C      -0.327467      2.135685      6.930049
  C      -0.470249      0.869709      6.115121
  C      -1.590838      3.989135      7.836854
  C      -1.750863      4.946817      6.671627
  N      -2.954838      4.507868      5.993127
  H       0.452523      0.686791      5.529797
  H      -0.577071     -0.004872      6.790349
  H       0.150180      2.932603      6.343032
  H       0.273272      1.979081      7.843074
  H      -1.845542      5.985415      7.030624
  H      -0.859291      4.925566      6.016823
  H      -2.423634      4.141166      8.535191
  H      -0.641960      4.102418      8.387230
  H      -4.401869      1.074686      8.630288
  H      -4.209029      2.842503      8.505484
  H      -2.140665      0.660264      7.935094
  H      -2.049828      1.874820      9.243886
  C      -4.074977     -6.086905      2.267255
  C      -3.428494     -4.889152      2.926215
  O      -2.401164     -5.019714      3.587984
  C      -4.063587     -3.547424      2.745983
  C      -5.202363     -3.345070      1.942679
  C      -5.729263     -2.055117      1.811574
  C      -5.125941     -0.992131      2.456979
  F      -5.688241      0.232334      2.304283
  C      -3.967576     -1.134468      3.274586
  C      -3.310173     -0.062174      3.961368
  O      -3.661629      1.175467      3.847158
  C      -2.155579     -0.287603      4.876553
  C      -3.483128     -2.460526      3.398935
  C      -5.758039     11.137209      0.906044
  C      -4.829631     10.046708      1.392530
  O      -3.798666      9.778632      0.782407
  C      -5.201850      9.303062      2.637882
  C      -6.362447      9.603097      3.377827
  C      -6.660060      8.879298      4.530812
  C      -5.805131      7.863178      4.934215
  F      -6.142923      7.191511      6.066414
  C      -4.632691      7.518508      4.230663
  C      -3.673813      6.438021      4.586590
  O      -2.657981      6.269504      3.899920
  C      -3.941006      5.538160      5.800814
  C      -4.365614      8.275738      3.075759
  C      -7.741386     -5.728505      4.048666
  C      -6.792468     -4.827664      4.811683
  O      -5.778396     -5.285933      5.331691
  C      -7.117962     -3.373824      4.909304
  C      -8.275534     -2.830275      4.326106
  C      -8.538630     -1.468717      4.429579
  C      -7.638595     -0.656283      5.109403
  F      -7.960568      0.658494      5.203754
  C      -6.461774     -1.142704      5.704049
  C      -5.432922     -0.326275      6.416973
  O      -4.544232     -0.891215      7.061047
  C      -5.488804      1.206177      6.321529
  C      -6.237009     -2.526765      5.587304
  H      -3.436213     -6.964312      2.413925
  H      -5.057624     -6.277562      2.724023
  H      -4.236861     -5.919002      1.192684
  H      -5.679443     -4.174798      1.423037
  H      -6.617682     -1.861788      1.209425
  H      -1.365588     -0.900581      4.398422
  H      -2.506128     -0.867994      5.763375
  H      -2.611523     -2.666033      4.019838
  H      -5.865908     11.925639      1.666771
  H      -6.764737     10.736822      0.712028
  H      -5.351908     11.570743     -0.013812
  H      -7.037014     10.398637      3.062642
  H      -7.549474      9.088549      5.125641
  H      -3.988687      6.196435      6.690652
  H      -4.951044      5.112279      5.718409
  H      -3.468054      8.039738      2.502911
  H      -8.742645     -5.716680      4.505721
  H      -7.350268     -6.751499      4.061688
  H      -7.856528     -5.390041      3.007980
  H      -8.978888     -3.465374      3.788019
  H      -9.432768     -1.020651      3.995860
  H      -6.319320      1.548009      6.975340
  H      -5.773647      1.480369      5.298284
  H      -5.334325     -2.941531      6.036015
  N      -1.454087      3.501646      3.752477
  H      -1.687508      4.505240      3.699986
  H      -1.631916      3.084236      2.836221
  H      -0.452104      3.406188      3.928054
  N      -4.390229      3.400885      4.072976
  N      -5.128232      3.819403      3.335230
92
Coordinates from ORCA-job orca E -6617.664184796678
  N      -1.639503      1.005024      5.273435
  Mo     -2.948764      2.576973      5.348133
  N      -4.243505      1.843924      6.650076
  C      -3.898647      1.875392      8.064907
  C      -2.398537      1.691654      8.212170
  N      -1.689958      2.615328      7.276136
  C      -0.329421      2.133801      6.931810
  C      -0.473583      0.867502      6.117687
  C      -1.590592      3.989542      7.837533
  C      -1.749942      4.947578      6.672414
  N      -2.953257      4.510463      5.992741
  H       0.449740      0.683589      5.533340
  H      -0.581556     -0.006800      6.793166
  H       0.149267      2.929400      6.343858
  H       0.270632      1.977257      7.845267
  H      -1.844051      5.985887      7.032809
  H      -0.857754      4.927297      6.018603
  H      -2.421818      4.142245      8.537640
  H      -0.640699      4.102520      8.386340
  H      -4.405570      1.078668      8.630018
  H      -4.212709      2.846631      8.503065
  H      -2.147396      0.661623      7.934757
  H      -2.054227      1.874627      9.244348
  C      -4.083286     -6.081329      2.257789
  C      -3.437738     -4.885847      2.922317
  O      -2.410066     -5.018971      3.583062
  C      -4.072533     -3.543715      2.745834
  C      -5.214301     -3.340561      1.946797
  C      -5.741619     -2.050195      1.819918
  C      -5.135879     -0.988098      2.464197
  F      -5.699988      0.236454      2.316754
  C      -3.974048     -1.131064      3.276359
  C      -3.313134     -0.059587      3.961221
  O      -3.664062      1.178138      3.848698
  C      -2.156324     -0.287393      4.873242
  C      -3.489645     -2.457520      3.397659
  C      -5.760509     11.130739      0.899073
  C      -4.830589     10.043059      1.388679
  O      -3.799178      9.774897      0.779208
  C      -5.200974      9.303085      2.636634
  C      -6.359749      9.605898      3.378388
  C      -6.655582      8.885817      4.534018
  C      -5.800728      7.869782      4.938236
  F      -6.136071      7.202162      6.073510
  C      -4.630440      7.522251      4.232772
  C      -3.672175      6.441319      4.589828
  O      -2.654376      6.273974      3.906074
  C      -3.940808      5.540085      5.803729
  C      -4.364578      8.276213      3.075567
  C      -7.730852     -5.736196      4.052697
  C      -6.785397     -4.834486      4.819313
  O      -5.776575     -5.292941      5.349025
  C      -7.108819     -3.379450      4.910445
  C      -8.262529     -2.836295      4.319675
  C      -8.525685     -1.474318      4.418170
  C      -7.628509     -0.661246      5.101232
  F      -7.949367      0.654367      5.189668
  C      -6.455582     -1.147405      5.703287
  C      -5.431298     -0.328339      6.419683
  O      -4.545651     -0.890437      7.070519
  C      -5.489995      1.203824      6.319847
  C      -6.230190     -2.531824      5.591111
  H      -3.447905     -6.960476      2.408550
  H      -5.070494     -6.270574      2.705127
  H      -4.235727     -5.910998      1.182052
  H      -5.693011     -4.169430      1.427296
  H      -6.632678     -1.855945      1.221871
  H      -1.365852     -0.896752      4.391189
  H      -2.504529     -0.872969      5.757695
  H      -2.616078     -2.663291      4.015708
  H      -5.871728     11.920695      1.657735
  H      -6.766107     10.727883      0.704200
  H      -5.353757     11.563164     -0.021065
  H      -7.034041     10.401296      3.062119
  H      -7.543196      9.097935      5.130545
  H      -3.987019      6.198289      6.693751
  H      -4.950838      5.114715      5.722328
  H      -3.468193      8.037772      2.501964
  H      -8.737040     -5.716959      4.498477
  H      -7.344477     -6.760804      4.076354
  H      -7.833066     -5.404018      3.008585
  H      -8.963310     -3.472272      3.779199
  H      -9.417048     -1.026870      3.978241
  H      -6.323029      1.544081      6.971255
  H      -5.773631      1.475051      5.295260
  H      -5.330523     -2.946290      6.045899
  N      -1.451991      3.502667      3.756031
  H      -1.677562      4.507401      3.697947
  H      -1.632706      3.084442      2.840506
  H      -0.450592      3.400203      3.931334
  N      -4.387986      3.404613      4.074837
  N      -5.126752      3.826651      3.339861
92
Coordinates from ORCA-job orca E -6617.664198694251
  N      -1.637730      0.998248      5.282233
  Mo     -2.941723      2.575514      5.349697
  N      -4.242910      1.849877      6.649446
  C      -3.901047      1.884703      8.064852
  C      -2.401963      1.695487      8.215988
  N      -1.687445      2.614442      7.279794
  C      -0.327949      2.126730      6.940799
  C      -0.474721      0.858765      6.129846
  C      -1.584871      3.989752      7.838170
  C      -1.738985      4.945950      6.670764
  N      -2.941270      4.511220      5.988338
  H       0.449784      0.669909      5.548789
  H      -0.587719     -0.013452      6.807326
  H       0.156392      2.918346      6.352075
  H       0.268884      1.969686      7.856285
  H      -1.829902      5.984997      7.030041
  H      -0.844664      4.922329      6.019801
  H      -2.416302      4.146351      8.537196
  H      -0.635332      4.102010      8.387784
  H      -4.412424      1.092323      8.632177
  H      -4.211692      2.858777      8.499079
  H      -2.155160      0.663704      7.940972
  H      -2.060039      1.878351      9.248983
  C      -4.092727     -6.079389      2.252417
  C      -3.444416     -4.886707      2.919878
  O      -2.420852     -5.024499      3.585968
  C      -4.074559     -3.542449      2.742980
  C      -5.213325     -3.335220      1.940415
  C      -5.736235     -2.043125      1.813253
  C      -5.129380     -0.983639      2.460609
  F      -5.688900      0.243101      2.312118
  C      -3.970836     -1.130701      3.276347
  C      -3.309039     -0.060951      3.963660
  O      -3.656245      1.177418      3.850890
  C      -2.153395     -0.292596      4.876822
  C      -3.490509     -2.458661      3.397777
  C      -5.786866     11.118092      0.896822
  C      -4.847602     10.039020      1.387593
  O      -3.815552      9.776678      0.776634
  C      -5.211357      9.297701      2.636668
  C      -6.370445      9.594140      3.380537
  C      -6.660367      8.873471      4.537159
  C      -5.799163      7.862426      4.940608
  F      -6.128565      7.193189      6.076387
  C      -4.628190      7.521479      4.232909
  C      -3.664126      6.445644      4.589596
  O      -2.648859      6.279802      3.901932
  C      -3.929175      5.541267      5.802737
  C      -4.368276      8.275644      3.074608
  C      -7.729656     -5.728591      4.051631
  C      -6.785770     -4.826072      4.819425
  O      -5.779095     -5.284194      5.353583
  C      -7.110007     -3.371068      4.909412
  C      -8.263253     -2.827929      4.317234
  C      -8.526543     -1.465835      4.415313
  C      -7.629817     -0.652561      5.098886
  F      -7.951217      0.663181      5.186519
  C      -6.457267     -1.139083      5.701774
  C      -5.432943     -0.320586      6.418408
  O      -4.546971     -0.882592      7.068859
  C      -5.489306      1.211296      6.316310
  C      -6.231921     -2.523409      5.590483
  H      -3.466538     -6.963224      2.413864
  H      -5.087554     -6.259059      2.686611
  H      -4.229161     -5.910561      1.174178
  H      -5.692428     -4.162053      1.418022
  H      -6.624699     -1.845235      1.212473
  H      -1.362225     -0.899521      4.392291
  H      -2.500821     -0.883230      5.757994
  H      -2.619604     -2.667156      4.018667
  H      -5.905413     11.908054      1.654346
  H      -6.788802     10.705922      0.702258
  H      -5.383860     11.552920     -0.023859
  H      -7.049641     10.385513      3.064508
  H      -7.548168      9.081153      5.135020
  H      -3.973573      6.198496      6.693408
  H      -4.939659      5.116827      5.722305
  H      -3.471527      8.041788      2.499665
  H      -8.738717     -5.705143      4.490571
  H      -7.345966     -6.754063      4.081161
  H      -7.823977     -5.399711      3.005624
  H      -8.963485     -3.464101      3.776206
  H      -9.417593     -1.018507      3.974608
  H      -6.324420      1.552079      6.964766
  H      -5.769644      1.482063      5.290655
  H      -5.332753     -2.937977      6.046183
  N      -1.436010      3.491415      3.761037
  H      -1.655590      4.496727      3.691702
  H      -1.614785      3.065823      2.848418
  H      -0.436040      3.384501      3.941805
  N      -4.374711      3.404732      4.072178
  N      -5.112665      3.828006      3.337077
92
Coordinates from ORCA-job orca E -6617.664211993151
  N      -1.642719      1.000869      5.280619
  Mo     -2.947114      2.577810      5.353553
  N      -4.246079      1.849071      6.653679
  C      -3.902551      1.882439      8.068865
  C      -2.403054      1.693045      8.217696
  N      -1.690081      2.613693      7.281788
  C      -0.331091      2.126484      6.939645
  C      -0.479205      0.859584      6.127368
  C      -1.587062      3.987923      7.842621
  C      -1.742493      4.946164      6.677142
  N      -2.945501      4.512827      5.994468
  H       0.444733      0.670305      5.545621
  H      -0.592635     -0.013192      6.804152
  H       0.152190      2.918788      6.350909
  H       0.267766      1.968124      7.853566
  H      -1.832246      5.984624      7.038157
  H      -0.848452      4.922814      6.025609
  H      -2.417861      4.143399      8.542666
  H      -0.636961      4.099233      8.391409
  H      -4.413138      1.089788      8.636455
  H      -4.212390      2.856120      8.504362
  H      -2.156614      0.661623      7.940910
  H      -2.060118      1.874509      9.250585
  C      -4.098668     -6.071127      2.238539
  C      -3.450458     -4.879990      2.909047
  O      -2.426638     -5.019058      3.574402
  C      -4.081258     -3.535476      2.735829
  C      -5.220363     -3.326703      1.934081
  C      -5.743989     -2.034680      1.810040
  C      -5.136986     -0.976472      2.459456
  F      -5.696725      0.250387      2.313530
  C      -3.977908     -1.124963      3.274436
  C      -3.316228     -0.056325      3.963499
  O      -3.663509      1.182459      3.853446
  C      -2.158945     -0.289479      4.874328
  C      -3.497291     -2.453103      3.393156
  C      -5.775559     11.111362      0.885263
  C      -4.839176     10.031090      1.379199
  O      -3.807695      9.764400      0.769279
  C      -5.204672      9.294800      2.630817
  C      -6.363030      9.596694      3.373559
  C      -6.654710      8.880871      4.532741
  C      -5.796016      7.869208      4.939891
  F      -6.127181      7.205224      6.078063
  C      -4.625773      7.522698      4.233325
  C      -3.664056      6.445763      4.593250
  O      -2.647422      6.278070      3.908246
  C      -3.930956      5.544320      5.808056
  C      -4.364128      8.272226      3.072373
  C      -7.713977     -5.737808      4.057582
  C      -6.771113     -4.831800      4.822427
  O      -5.761068     -5.286139      5.353463
  C      -7.100471     -3.378046      4.913536
  C      -8.256566     -2.838464      4.323639
  C      -8.523928     -1.477169      4.423201
  C      -7.628756     -0.661402      5.105819
  F      -7.953915      0.653258      5.195088
  C      -6.453971     -1.144434      5.706838
  C      -5.431442     -0.323651      6.423103
  O      -4.545075     -0.883549      7.074680
  C      -5.491355      1.208139      6.321618
  C      -6.224396     -2.527865      5.593827
  H      -3.474928     -6.956313      2.402014
  H      -5.095968     -6.249164      2.667433
  H      -4.229335     -5.900958      1.159777
  H      -5.699070     -4.152436      1.409595
  H      -6.632695     -1.835737      1.209996
  H      -1.369154     -0.895627      4.386524
  H      -2.503832     -0.882036      5.755159
  H      -2.626298     -2.662849      4.013579
  H      -5.892914     11.903291      1.640887
  H      -6.778188     10.700733      0.690939
  H      -5.371091     11.543179     -0.036173
  H      -7.040268     10.388551      3.054613
  H      -7.541984      9.092934      5.129839
  H      -3.972778      6.203044      6.697747
  H      -4.942660      5.122236      5.728571
  H      -3.467907      8.034210      2.498299
  H      -8.722288     -5.717072      4.498281
  H      -7.326991     -6.762039      4.087064
  H      -7.810983     -5.409863      3.011491
  H      -8.955618     -3.476635      3.783414
  H      -9.417183     -1.032366      3.984384
  H      -6.326376      1.547063      6.971229
  H      -5.773284      1.478579      5.296269
  H      -5.323287     -2.939880      6.048046
  N      -1.444293      3.497535      3.765047
  H      -1.665329      4.502371      3.693457
  H      -1.621792      3.068856      2.853625
  H      -0.444190      3.392555      3.946401
  N      -4.381600      3.408728      4.079802
  N      -5.121210      3.833979      3.347517
92
Coordinates from ORCA-job orca E -6617.664222469808
  N      -1.646373      1.002211      5.280797
  Mo     -2.950742      2.579516      5.356035
  N      -4.249461      1.849484      6.656072
  C      -3.905998      1.882281      8.071257
  C      -2.406430      1.691802      8.219893
  N      -1.693519      2.613071      7.284228
  C      -0.334782      2.125484      6.941576
  C      -0.483431      0.859256      6.128358
  C      -1.589923      3.986690      7.846421
  C      -1.745357      4.946211      6.682073
  N      -2.948900      4.514239      5.998825
  H       0.440594      0.669016      5.547167
  H      -0.598493     -0.013728      6.804630
  H       0.149068      2.917976      6.353508
  H       0.264382      1.965946      7.855101
  H      -1.833932      5.984398      7.043934
  H      -0.851226      4.922185      6.030489
  H      -2.420624      4.141852      8.546646
  H      -0.639673      4.097051      8.395066
  H      -4.417437      1.090646      8.639423
  H      -4.214385      2.856422      8.506740
  H      -2.160419      0.660505      7.942495
  H      -2.063624      1.873007      9.252861
  C      -4.106994     -6.063368      2.225157
  C      -3.456798     -4.874557      2.897958
  O      -2.431101     -5.015390      3.559901
  C      -4.086425     -3.529051      2.727667
  C      -5.225675     -3.317893      1.926886
  C      -5.749040     -2.025670      1.805513
  C      -5.140907     -0.969099      2.456810
  F      -5.699851      0.258222      2.313325
  C      -3.981641     -1.120037      3.271323
  C      -3.320240     -0.052942      3.962828
  O      -3.666666      1.186462      3.854518
  C      -2.162669     -0.287686      4.872873
  C      -3.501512     -2.448565      3.387369
  C      -5.770079     11.108784      0.878028
  C      -4.836264     10.026079      1.371830
  O      -3.807655      9.753938      0.759594
  C      -5.200783      9.294231      2.626454
  C      -6.356374      9.601706      3.371122
  C      -6.647368      8.889955      4.533024
  C      -5.790811      7.876811      4.940871
  F      -6.120692      7.217437      6.081923
  C      -4.623340      7.524692      4.232352
  C      -3.663944      6.445813      4.592798
  O      -2.646656      6.277184      3.909125
  C      -3.931130      5.548046      5.810040
  C      -4.362249      8.270386      3.068833
  C      -7.703759     -5.750288      4.074037
  C      -6.759786     -4.839428      4.831522
  O      -5.746220     -5.289540      5.359396
  C      -7.091955     -3.386025      4.918065
  C      -8.248838     -2.849907      4.326202
  C      -8.517567     -1.488512      4.422248
  C      -7.624177     -0.669672      5.103296
  F      -7.950709      0.644863      5.189118
  C      -6.449055     -1.149161      5.706585
  C      -5.428777     -0.326158      6.422864
  O      -4.541000     -0.884063      7.074426
  C      -5.493295      1.205786      6.324068
  C      -6.217701     -2.532542      5.596232
  H      -3.488850     -6.951549      2.393564
  H      -5.108657     -6.235799      2.645894
  H      -4.228053     -5.893187      1.145189
  H      -5.704888     -4.142420      1.400922
  H      -6.637882     -1.825111      1.206256
  H      -1.373828     -0.892980      4.382317
  H      -2.505757     -0.882109      5.753022
  H      -2.630709     -2.660323      4.007404
  H      -5.883565     11.902125      1.632728
  H      -6.774198     10.700578      0.686222
  H      -5.366273     11.537968     -0.044909
  H      -7.031987     10.394733      3.051663
  H      -7.532484      9.106502      5.131715
  H      -3.969977      6.209078      6.698193
  H      -4.944286      5.128818      5.732214
  H      -3.468182      8.028121      2.493148
  H      -8.711314     -5.727730      4.516220
  H      -7.315772     -6.774008      4.107971
  H      -7.802571     -5.427613      3.026408
  H      -8.946892     -3.490526      3.787617
  H      -9.411182     -1.045834      3.981930
  H      -6.328371      1.542038      6.975002
  H      -5.776954      1.476845      5.299294
  H      -5.316412     -2.942251      6.052271
  N      -1.448046      3.499452      3.769917
  H      -1.668891      4.504147      3.695588
  H      -1.623091      3.066982      2.859839
  H      -0.448360      3.395037      3.954017
  N      -4.386269      3.410698      4.084229
  N      -5.127461      3.836135      3.353720
92
Coordinates from ORCA-job orca E -6617.664229916895
  N      -1.650619      1.003668      5.282716
  Mo     -2.954006      2.582221      5.361407
  N      -4.253127      1.851680      6.661220
  C      -3.909389      1.882856      8.076353
  C      -2.410040      1.689884      8.224645
  N      -1.696426      2.611380      7.289544
  C      -0.338366      2.122539      6.946022
  C      -0.488649      0.857562      6.131281
  C      -1.590913      3.984168      7.853423
  C      -1.745376      4.945400      6.690403
  N      -2.950163      4.516394      6.007098
  H       0.435379      0.665857      5.550650
  H      -0.606141     -0.015919      6.806530
  H       0.146330      2.915266      6.358933
  H       0.260939      1.961208      7.859148
  H      -1.831880      5.983416      7.053111
  H      -0.851618      4.919876      6.038359
  H      -2.421387      4.139564      8.553875
  H      -0.640423      4.092381      8.402040
  H      -4.422288      1.092176      8.644453
  H      -4.215643      2.857455      8.512380
  H      -2.165449      0.658650      7.946099
  H      -2.066801      1.870190      9.257623
  C      -4.119782     -6.050322      2.203339
  C      -3.466164     -4.865070      2.879176
  O      -2.438564     -5.009407      3.537294
  C      -4.094282     -3.518119      2.714689
  C      -5.233706     -3.302918      1.915452
  C      -5.756340     -2.010041      1.798976
  C      -5.146913     -0.956453      2.454055
  F      -5.704881      0.271723      2.315409
  C      -3.987371     -1.111526      3.267633
  C      -3.325415     -0.047412      3.962828
  O      -3.670732      1.192893      3.857949
  C      -2.167142     -0.285031      4.871047
  C      -3.507952     -2.440779      3.378384
  C      -5.766841     11.094523      0.862579
  C      -4.834281     10.012182      1.359694
  O      -3.807172      9.735369      0.747108
  C      -5.197648      9.287162      2.618702
  C      -6.352126      9.599219      3.363099
  C      -6.642020      8.893687      4.529092
  C      -5.785470      7.882275      4.941199
  F      -6.114030      7.229398      6.086295
  C      -4.619039      7.525822      4.233201
  C      -3.659218      6.448530      4.598184
  O      -2.643588      6.275473      3.913378
  C      -3.928566      5.553380      5.816621
  C      -4.359159      8.265243      3.065489
  C      -7.689115     -5.761486      4.090123
  C      -6.744062     -4.845276      4.839633
  O      -5.725207     -5.290173      5.361596
  C      -7.080801     -3.392752      4.923668
  C      -8.239432     -2.860971      4.331176
  C      -8.511332     -1.500007      4.425213
  C      -7.620393     -0.677647      5.104985
  F      -7.950378      0.636087      5.189165
  C      -6.443841     -1.152617      5.709269
  C      -5.426298     -0.326758      6.425693
  O      -4.536095     -0.882431      7.076169
  C      -5.495622      1.205358      6.329189
  C      -6.208981     -2.535602      5.600144
  H      -3.509974     -6.942908      2.378649
  H      -5.127431     -6.214446      2.612646
  H      -4.227564     -5.880354      1.121777
  H      -5.713648     -4.125183      1.386564
  H      -6.645299     -1.806591      1.200920
  H      -1.379250     -0.888384      4.376421
  H      -2.508002     -0.882797      5.749743
  H      -2.636993     -2.655803      3.997083
  H      -5.879071     11.890624      1.614531
  H      -6.771425     10.686524      0.672672
  H      -5.363146     11.519875     -0.062165
  H      -7.027804     10.390846      3.040345
  H      -7.526257      9.113932      5.127731
  H      -3.964419      6.216093      6.703678
  H      -4.943364      5.137796      5.739861
  H      -3.465925      8.019533      2.489958
  H      -8.695396     -5.738368      4.535048
  H      -7.298983     -6.784267      4.127332
  H      -7.791522     -5.443665      3.041287
  H      -8.935898     -3.504312      3.793829
  H      -9.406086     -1.060216      3.984238
  H      -6.330596      1.538870      6.981623
  H      -5.781131      1.477148      5.305128
  H      -5.306532     -2.942243      6.056708
  N      -1.450636      3.501756      3.777836
  H      -1.669286      4.506636      3.701461
  H      -1.624807      3.066370      2.869031
  H      -0.451457      3.396017      3.964050
  N      -4.390179      3.415714      4.092359
  N      -5.133455      3.842585      3.364787
92
Coordinates from ORCA-job orca E -6617.664235767251
  N      -1.654845      1.001443      5.284169
  Mo     -2.957031      2.581529      5.360413
  N      -4.257834      1.855560      6.660875
  C      -3.915000      1.888287      8.076109
  C      -2.416135      1.692960      8.225889
  N      -1.700751      2.611672      7.289369
  C      -0.343159      2.120495      6.947782
  C      -0.494609      0.854546      6.134989
  C      -1.593560      3.985368      7.850816
  C      -1.745651      4.944721      6.685910
  N      -2.951213      4.516541      6.003434
  H       0.429856      0.659861      5.556053
  H      -0.614917     -0.017603      6.811498
  H       0.143155      2.911691      6.359989
  H       0.255100      1.959830      7.861715
  H      -1.830431      5.983703      7.046203
  H      -0.852098      4.915805      6.033861
  H      -2.424630      4.143264      8.549989
  H      -0.643518      4.093041      8.400314
  H      -4.430108      1.099789      8.645185
  H      -4.219483      2.864342      8.510224
  H      -2.173050      0.660940      7.949190
  H      -2.073153      1.875085      9.258618
  C      -4.128397     -6.049211      2.197034
  C      -3.471916     -4.865323      2.872517
  O      -2.442515     -5.011022      3.527453
  C      -4.098850     -3.517610      2.709902
  C      -5.237908     -3.300675      1.910776
  C      -5.759551     -2.007291      1.795370
  C      -5.149771     -0.954989      2.452138
  F      -5.706866      0.273740      2.314918
  C      -3.990621     -1.111902      3.265964
  C      -3.328543     -0.048949      3.962569
  O      -3.673406      1.191665      3.858370
  C      -2.170104     -0.287025      4.870283
  C      -3.511694     -2.441488      3.374892
  C      -5.759674     11.107248      0.868496
  C      -4.828998     10.022171      1.363052
  O      -3.802316      9.745004      0.749912
  C      -5.194208      9.294087      2.619774
  C      -6.349468      9.604491      3.363622
  C      -6.640800      8.895998      4.527452
  C      -5.784834      7.883463      4.938041
  F      -6.114688      7.227912      6.081280
  C      -4.617882      7.528473      4.230371
  C      -3.658463      6.449960      4.593750
  O      -2.641282      6.279765      3.910700
  C      -3.928356      5.554814      5.811909
  C      -4.356562      8.270765      3.064900
  C      -7.674639     -5.771268      4.104229
  C      -6.729936     -4.849956      4.847912
  O      -5.707595     -5.289990      5.367128
  C      -7.071393     -3.398415      4.929296
  C      -8.231094     -2.870957      4.334869
  C      -8.506501     -1.510531      4.426048
  C      -7.618574     -0.684381      5.104999
  F      -7.952409      0.628554      5.186527
  C      -6.440990     -1.154868      5.711160
  C      -5.425862     -0.325356      6.426529
  O      -4.534804     -0.877829      7.078810
  C      -5.499061      1.206586      6.328578
  C      -6.202528     -2.537482      5.604684
  H      -3.527007     -6.945471      2.382274
  H      -5.141956     -6.203747      2.595057
  H      -4.222504     -5.883122      1.113434
  H      -5.718119     -4.122070      1.380770
  H      -6.648100     -1.802522      1.197199
  H      -1.381843     -0.888346      4.373545
  H      -2.509123     -0.887042      5.748088
  H      -2.640673     -2.657861      3.993010
  H      -5.872107     11.900845      1.623026
  H      -6.764339     10.700734      0.675811
  H      -5.354391     11.535246     -0.054327
  H      -7.024718     10.397035      3.042240
  H      -7.525692      9.114926      5.125590
  H      -3.964153      6.217873      6.698740
  H      -4.943573      5.140451      5.734853
  H      -3.462807      8.026276      2.489662
  H      -8.680387     -5.747781      4.550278
  H      -7.282525     -6.793131      4.145088
  H      -7.778989     -5.458146      3.054131
  H      -8.925336     -3.517087      3.798050
  H      -9.401893     -1.073898      3.983213
  H      -6.334883      1.538905      6.980467
  H      -5.784687      1.476979      5.304269
  H      -5.299071     -2.940744      6.062269
  N      -1.451046      3.495374      3.776906
  H      -1.667944      4.500128      3.696043
  H      -1.624757      3.055271      2.870367
  H      -0.452420      3.388986      3.965581
  N      -4.392641      3.414420      4.090482
  N      -5.137743      3.840653      3.364414
92
Coordinates from ORCA-job orca E -6617.664240399996
  N      -1.656617      0.999869      5.285598
  Mo     -2.958191      2.580492      5.359233
  N      -4.260061      1.857428      6.660472
  C      -3.917914      1.891930      8.075705
  C      -2.419379      1.696099      8.226795
  N      -1.702837      2.612484      7.289019
  C      -0.345432      2.119744      6.948922
  C      -0.497382      0.853018      6.137610
  C      -1.594575      3.987262      7.847823
  C      -1.744848      4.944218      6.680709
  N      -2.951258      4.516236      5.999876
  H       0.427451      0.656993      5.559626
  H      -0.618923     -0.018353      6.814912
  H       0.141840      2.909843      6.360474
  H       0.251913      1.959893      7.863599
  H      -1.828257      5.984237      7.038452
  H      -0.851653      4.912441      6.028422
  H      -2.426056      4.147358      8.545991
  H      -0.644850      4.094980      8.397922
  H      -4.433845      1.104225      8.645161
  H      -4.222324      2.868669      8.508397
  H      -2.176700      0.663428      7.952068
  H      -2.076508      1.880027      9.259248
  C      -4.128823     -6.051406      2.198449
  C      -3.470889     -4.866892      2.871380
  O      -2.440293     -5.012153      3.524580
  C      -4.098196     -3.519385      2.709031
  C      -5.237422     -3.302868      1.910111
  C      -5.759257     -2.009473      1.794756
  C      -5.150073     -0.957065      2.451776
  F      -5.707695      0.271530      2.314881
  C      -3.990961     -1.113661      3.265528
  C      -3.329058     -0.050752      3.962536
  O      -3.674459      1.189677      3.858541
  C      -2.170845     -0.288560      4.870351
  C      -3.511356     -2.443029      3.373919
  C      -5.757732     11.114703      0.873687
  C      -4.828812     10.026824      1.365138
  O      -3.804144      9.747612      0.749475
  C      -5.193558      9.298026      2.621545
  C      -6.347320      9.609426      3.367347
  C      -6.638294      8.899933      4.530633
  C      -5.783344      7.885554      4.938876
  F      -6.113044      7.228911      6.081668
  C      -4.617924      7.529629      4.229340
  C      -3.659756      6.449039      4.590222
  O      -2.645251      6.275978      3.903893
  C      -3.928703      5.554578      5.809124
  C      -4.356981      8.272794      3.064334
  C      -7.671470     -5.773269      4.106578
  C      -6.726851     -4.851249      4.849573
  O      -5.704101     -5.290645      5.368435
  C      -7.068943     -3.399789      4.930613
  C      -8.228317     -2.873055      4.334966
  C      -8.504444     -1.512724      4.425123
  C      -7.617341     -0.685972      5.104418
  F      -7.951889      0.626917      5.184672
  C      -6.439871     -1.155700      5.711612
  C      -5.425605     -0.324984      6.426625
  O      -4.533845     -0.876361      7.079161
  C      -5.500553      1.206844      6.327904
  C      -6.200712     -2.538349      5.606229
  H      -3.531586     -6.949028      2.390365
  H      -5.145226     -6.200470      2.591217
  H      -4.216322     -5.889575      1.113555
  H      -5.717524     -4.124392      1.380187
  H      -6.647834     -1.804910      1.196514
  H      -1.381567     -0.888634      4.373662
  H      -2.509821     -0.889499      5.747565
  H      -2.639922     -2.659043      3.991589
  H      -5.866787     11.907664      1.629393
  H      -6.763819     10.711060      0.682373
  H      -5.353012     11.542726     -0.049390
  H      -7.021803     10.403424      3.047880
  H      -7.522146      9.119391      5.130130
  H      -3.963926      6.218055      6.695655
  H      -4.943872      5.140141      5.733354
  H      -3.464438      8.027467      2.487552
  H      -8.677086     -5.749584      4.552963
  H      -7.279146     -6.795031      4.147936
  H      -7.776415     -5.460977      3.056284
  H      -8.921843     -3.519672      3.797800
  H      -9.399503     -1.076627      3.981088
  H      -6.337081      1.538379      6.979237
  H      -5.785979      1.476609      5.303394
  H      -5.297357     -2.941028      6.064506
  N      -1.451502      3.491477      3.774718
  H      -1.668425      4.496224      3.693331
  H      -1.625608      3.050841      2.868535
  H      -0.452894      3.385379      3.963557
  N      -4.394279      3.412668      4.088458
  N      -5.140283      3.837990      3.362865
92
Coordinates from ORCA-job orca E -6617.664245461239
  N      -1.660303      0.998061      5.286007
  Mo     -2.961163      2.579224      5.357090
  N      -4.263903      1.860433      6.659576
  C      -3.922250      1.897242      8.074862
  C      -2.424096      1.700301      8.227051
  N      -1.706163      2.613521      7.287477
  C      -0.349159      2.118573      6.948580
  C      -0.502406      0.850827      6.139482
  C      -1.596051      3.989525      7.843050
  C      -1.744307      4.943425      6.673178
  N      -2.952255      4.515660      5.994975
  H       0.422751      0.652521      5.562679
  H      -0.625857     -0.019342      6.818037
  H       0.138945      2.907111      6.358755
  H       0.247493      1.959848      7.863891
  H      -1.825663      5.984728      7.027767
  H      -0.851933      4.907992      6.020138
  H      -2.427896      4.152762      8.540052
  H      -0.646622      4.096969      8.393787
  H      -4.439174      1.110511      8.644774
  H      -4.226371      2.874852      8.505719
  H      -2.182504      0.666685      7.954693
  H      -2.080855      1.886225      9.259019
  C      -4.127962     -6.054107      2.198981
  C      -3.469811     -4.868603      2.869926
  O      -2.437181     -5.012623      3.520256
  C      -4.098224     -3.521727      2.707721
  C      -5.237510     -3.306243      1.908569
  C      -5.759969     -2.012982      1.793131
  C      -5.152136     -0.960168      2.450507
  F      -5.710935      0.268040      2.313828
  C      -3.993059     -1.115809      3.264266
  C      -3.331621     -0.052836      3.961805
  O      -3.678184      1.187273      3.858565
  C      -2.173563     -0.290341      4.869597
  C      -3.512339     -2.444750      3.372392
  C      -5.749230     11.128071      0.882215
  C      -4.823462     10.036055      1.370138
  O      -3.799023      9.756607      0.754109
  C      -5.190142      9.304678      2.624426
  C      -6.344294      9.615370      3.370027
  C      -6.637180      8.902987      4.531024
  C      -5.783607      7.886676      4.937452
  F      -6.115839      7.227050      6.077981
  C      -4.617773      7.531584      4.228333
  C      -3.660941      6.448972      4.587167
  O      -2.648244      6.273807      3.898699
  C      -3.930063      5.554014      5.805702
  C      -4.355065      8.277404      3.065360
  C      -7.664996     -5.778028      4.113081
  C      -6.719814     -4.853937      4.852926
  O      -5.695677     -5.291548      5.370470
  C      -7.063792     -3.402844      4.933736
  C      -8.223888     -2.878118      4.337924
  C      -8.502333     -1.518193      4.427097
  C      -7.616321     -0.689835      5.105961
  F      -7.953380      0.622525      5.185576
  C      -6.438116     -1.157620      5.713383
  C      -5.425643     -0.324451      6.427901
  O      -4.532504     -0.873584      7.080706
  C      -5.503222      1.207057      6.327023
  C      -6.196498     -2.539985      5.608857
  H      -3.537773     -6.953681      2.403056
  H      -5.149898     -6.194932      2.579963
  H      -4.201578     -5.898858      1.111921
  H      -5.716863     -4.128027      1.378380
  H      -6.648447     -1.809073      1.194453
  H      -1.383082     -0.889303      4.373508
  H      -2.512921     -0.891885      5.746301
  H      -2.640481     -2.659864      3.989811
  H      -5.856329     11.918738      1.640626
  H      -6.756466     10.728149      0.689157
  H      -5.342883     11.558051     -0.039260
  H      -7.017803     10.410838      3.052110
  H      -7.521550      9.121488      5.130117
  H      -3.965175      6.217033      6.692575
  H      -4.945109      5.139331      5.730641
  H      -3.462259      8.032578      2.488758
  H      -8.669530     -5.754627      4.561988
  H      -7.271524     -6.799329      4.154982
  H      -7.773137     -5.467664      3.062550
  H      -8.916521     -3.526020      3.801127
  H      -9.397986     -1.083769      3.982670
  H      -6.340694      1.537477      6.977640
  H      -5.788438      1.475381      5.302127
  H      -5.292594     -2.941050      6.067394
  N      -1.454726      3.487598      3.769957
  H      -1.672408      4.492287      3.689030
  H      -1.630823      3.047552      2.863898
  H      -0.455857      3.381770      3.957316
  N      -4.398612      3.411048      4.086444
  N      -5.146798      3.835448      3.362646
92
Coordinates from ORCA-job orca E -6617.664248366987
  N      -1.662481      0.997109      5.286408
  Mo     -2.962888      2.578527      5.356144
  N      -4.266050      1.861792      6.659286
  C      -3.924672      1.900010      8.074636
  C      -2.426651      1.702226      8.227275
  N      -1.707959      2.613947      7.286882
  C      -0.351194      2.117675      6.948574
  C      -0.505257      0.849405      6.140618
  C      -1.596800      3.990489      7.840934
  C      -1.744176      4.942914      6.669732
  N      -2.952898      4.515337      5.992646
  H       0.420052      0.649682      5.564528
  H      -0.629961     -0.020087      6.819837
  H       0.137460      2.905286      6.357959
  H       0.245229      1.959342      7.864090
  H      -1.824070      5.984843      7.022823
  H      -0.852083      4.905456      6.016457
  H      -2.428666      4.155409      8.537519
  H      -0.647414      4.097691      8.391788
  H      -4.442186      1.114084      8.645138
  H      -4.228326      2.878221      8.504319
  H      -2.185839      0.668112      7.956047
  H      -2.083305      1.888893      9.259075
  C      -4.128290     -6.055345      2.199685
  C      -3.469737     -4.869351      2.869385
  O      -2.436289     -5.012845      3.518546
  C      -4.098476     -3.522713      2.706977
  C      -5.237528     -3.307635      1.907306
  C      -5.760003     -2.014430      1.791398
  C      -5.152640     -0.961382      2.448805
  F      -5.711511      0.266756      2.311553
  C      -3.993930     -1.116644      3.263058
  C      -3.333123     -0.053636      3.961268
  O      -3.680181      1.186351      3.858522
  C      -2.175577     -0.291269      4.869602
  C      -3.513060     -2.445479      3.371602
  C      -5.746131     11.133532      0.885553
  C      -4.821326     10.040046      1.372024
  O      -3.799092      9.757954      0.753543
  C      -5.188086      9.308130      2.625962
  C      -6.341059      9.620130      3.372882
  C      -6.634200      8.907174      4.533449
  C      -5.782064      7.888977      4.938173
  F      -6.114616      7.228796      6.078294
  C      -4.617398      7.532563      4.227774
  C      -3.662268      6.447964      4.584805
  O      -2.651209      6.270545      3.894481
  C      -3.930569      5.553779      5.804135
  C      -4.354426      8.278968      3.065184
  C      -7.660180     -5.780832      4.115943
  C      -6.715748     -4.855540      4.855216
  O      -5.691144     -5.292002      5.372758
  C      -7.060804     -3.404617      4.935210
  C      -8.221042     -2.881128      4.338664
  C      -8.500637     -1.521332      4.426983
  C      -7.615442     -0.692021      5.105803
  F      -7.953585      0.620148      5.184514
  C      -6.437151     -1.158635      5.713951
  C      -5.425790     -0.324232      6.428440
  O      -4.532739     -0.872122      7.082506
  C      -5.504708      1.207109      6.326761
  C      -6.194379     -2.540883      5.610282
  H      -3.543453     -6.956372      2.412513
  H      -5.154158     -6.190168      2.571911
  H      -4.191602     -5.904691      1.111229
  H      -5.716449     -4.129508      1.376869
  H      -6.648175     -1.810773      1.192166
  H      -1.384629     -0.890316      4.374422
  H      -2.515823     -0.892694      5.746054
  H      -2.641455     -2.660251      3.989486
  H      -5.850537     11.924440      1.644084
  H      -6.754445     10.735462      0.694301
  H      -5.340640     11.562722     -0.036666
  H      -7.013442     10.417086      3.056329
  H      -7.517688      9.126568      5.133510
  H      -3.964593      6.217135      6.690823
  H      -4.945796      5.139234      5.730465
  H      -3.462557      8.033104      2.487580
  H      -8.664511     -5.758237      4.565356
  H      -7.265634     -6.801704      4.158094
  H      -7.769223     -5.471068      3.065334
  H      -8.913015     -3.529858      3.802010
  H      -9.396446     -1.087833      3.982002
  H      -6.342651      1.536971      6.977053
  H      -5.789803      1.474804      5.301670
  H      -5.290446     -2.941048      6.069514
  N      -1.457160      3.486497      3.767522
  H      -1.675698      4.491146      3.687723
  H      -1.634178      3.047519      2.861111
  H      -0.458050      3.380938      3.953612
  N      -4.401645      3.410114      4.086062
  N      -5.151375      3.833752      3.363494
92
Coordinates from ORCA-job orca E -6617.664250551189
  N      -1.664287      0.995539      5.287058
  Mo     -2.964050      2.577239      5.354532
  N      -4.267812      1.863315      6.658464
  C      -3.926820      1.903604      8.073939
  C      -2.428924      1.704481      8.227050
  N      -1.709259      2.614459      7.285745
  C      -0.352730      2.116591      6.948345
  C      -0.507662      0.847470      6.141989
  C      -1.597016      3.991610      7.837984
  C      -1.743701      4.942332      6.665265
  N      -2.952971      4.514610      5.989031
  H       0.417752      0.645957      5.566715
  H      -0.633769     -0.021039      6.822221
  H       0.136614      2.902941      6.356599
  H       0.243485      1.958827      7.864081
  H      -1.821989      5.984931      7.016692
  H      -0.851686      4.902698      6.011984
  H      -2.428737      4.158461      8.534298
  H      -0.647571      4.098712      8.388716
  H      -4.445185      1.119123      8.645660
  H      -4.229524      2.882814      8.501818
  H      -2.189295      0.669751      7.957128
  H      -2.085641      1.891801      9.258759
  C      -4.128706     -6.058013      2.202431
  C      -3.469597     -4.871450      2.870641
  O      -2.435736     -5.014467      3.519247
  C      -4.098207     -3.524917      2.707200
  C      -5.236533     -3.310171      1.906263
  C      -5.758535     -2.016975      1.788974
  C      -5.151545     -0.963595      2.446267
  F      -5.709851      0.264615      2.307414
  C      -3.993771     -1.118530      3.261858
  C      -3.334039     -0.055294      3.960847
  O      -3.681334      1.184598      3.858077
  C      -2.177636     -0.292988      4.870686
  C      -3.513263     -2.447393      3.371712
  C      -5.743456     11.141785      0.891713
  C      -4.821081     10.044380      1.374124
  O      -3.798900      9.763108      0.755225
  C      -5.187388      9.311375      2.627559
  C      -6.339082      9.624211      3.376127
  C      -6.632248      8.910130      4.535998
  C      -5.781348      7.890029      4.938481
  F      -6.113815      7.228738      6.077897
  C      -4.617833      7.532794      4.226443
  C      -3.664297      6.446332      4.581147
  O      -2.654761      6.267255      3.888945
  C      -3.930723      5.552885      5.801513
  C      -4.354842      8.280369      3.064547
  C      -7.655577     -5.782769      4.118460
  C      -6.712424     -4.856261      4.857738
  O      -5.688145     -5.291705      5.376792
  C      -7.058478     -3.405474      4.936321
  C      -8.218704     -2.883225      4.338675
  C      -8.499258     -1.523476      4.425933
  C      -7.614949     -0.693181      5.104758
  F      -7.953881      0.618880      5.182295
  C      -6.436825     -1.158651      5.714016
  C      -5.426590     -0.323272      6.428797
  O      -4.533762     -0.870104      7.084066
  C      -5.506119      1.207920      6.326252
  C      -6.193110     -2.540800      5.611428
  H      -3.551025     -6.960871      2.426715
  H      -5.159596     -6.185050      2.562996
  H      -4.178313     -5.913337      1.112339
  H      -5.714911     -4.132169      1.375537
  H      -6.645980     -1.813530      1.188595
  H      -1.386360     -0.893233      4.377602
  H      -2.519816     -0.893226      5.747205
  H      -2.642466     -2.661875      3.990814
  H      -5.844996     11.930768      1.652656
  H      -6.753051     10.747065      0.700350
  H      -5.337767     11.572639     -0.029634
  H      -7.010423     10.422731      3.061339
  H      -7.514798      9.130021      5.137252
  H      -3.963376      6.216565      6.688037
  H      -4.946116      5.138246      5.729625
  H      -3.463951      8.033874      2.485711
  H      -8.659881     -5.761401      4.568013
  H      -7.259704     -6.803117      4.160803
  H      -7.765147     -5.473281      3.067832
  H      -8.909970     -3.532834      3.802165
  H      -9.395148     -1.090880      3.980257
  H      -6.344273      1.537715      6.976335
  H      -5.791185      1.474974      5.300985
  H      -5.289339     -2.940088      6.071734
  N      -1.459399      3.485175      3.763769
  H      -1.679380      4.489736      3.685920
  H      -1.637291      3.048078      2.856579
  H      -0.459898      3.380079      3.947946
  N      -4.404569      3.408155      4.085089
  N      -5.156287      3.830334      3.363834
92
Coordinates from ORCA-job orca E -6617.664251654168
  N      -1.663220      0.995573      5.287210
  Mo     -2.962737      2.577292      5.354933
  N      -4.266632      1.863287      6.658473
  C      -3.925609      1.903304      8.074033
  C      -2.427699      1.703512      8.226872
  N      -1.707878      2.613945      7.286126
  C      -0.351361      2.116185      6.948507
  C      -0.506325      0.847199      6.141826
  C      -1.595676      3.990720      7.839137
  C      -1.742824      4.942214      6.667065
  N      -2.951649      4.514479      5.990048
  H       0.418913      0.645758      5.566312
  H      -0.632337     -0.021410      6.821931
  H       0.137842      2.902657      6.356788
  H       0.245076      1.958157      7.864049
  H      -1.821371      5.984527      7.019206
  H      -0.850551      4.903241      6.014033
  H      -2.427103      4.157145      8.535919
  H      -0.646028      4.097651      8.389518
  H      -4.444171      1.119130      8.645964
  H      -4.227786      2.882674      8.501898
  H      -2.188560      0.668875      7.956279
  H      -2.084546      1.889915      9.258798
  C      -4.129731     -6.057184      2.201526
  C      -3.470912     -4.871193      2.871101
  O      -2.436950     -5.014641      3.519422
  C      -4.098730     -3.524284      2.707408
  C      -5.236730     -3.308893      1.906134
  C      -5.758111     -2.015523      1.788629
  C      -5.150633     -0.962440      2.446046
  F      -5.708299      0.266003      2.307061
  C      -3.993077     -1.117963      3.261962
  C      -3.333315     -0.054893      3.961024
  O      -3.680041      1.185177      3.858048
  C      -2.177441     -0.292924      4.871610
  C      -3.513313     -2.447111      3.372054
  C      -5.746340     11.137187      0.889422
  C      -4.821539     10.042904      1.374430
  O      -3.798595      9.762658      0.756369
  C      -5.188172      9.309411      2.627502
  C      -6.341080      9.620787      3.374781
  C      -6.634405      8.906601      4.534570
  C      -5.782530      7.887767      4.938153
  F      -6.115096      7.226298      6.077343
  C      -4.617817      7.531872      4.227243
  C      -3.663195      6.446871      4.583054
  O      -2.652514      6.269369      3.892078
  C      -3.929564      5.552604      5.802840
  C      -4.354706      8.279600      3.065482
  C      -7.656781     -5.781016      4.117601
  C      -6.713994     -4.854862      4.857741
  O      -5.690406     -5.290666      5.377935
  C      -7.059520     -3.403945      4.935729
  C      -8.219529     -2.881358      4.337900
  C      -8.499573     -1.521492      4.425110
  C      -7.615137     -0.691399      5.103987
  F      -7.953465      0.620780      5.181616
  C      -6.437385     -1.157205      5.713556
  C      -5.427071     -0.322375      6.428969
  O      -4.534809     -0.869718      7.084423
  C      -5.505452      1.208909      6.326486
  C      -6.194116     -2.539396      5.610919
  H      -3.552522     -6.960328      2.425907
  H      -5.161095     -6.184253      2.560629
  H      -4.177786     -5.911690      1.111472
  H      -5.715284     -4.130643      1.375183
  H      -6.645352     -1.811656      1.188110
  H      -1.386661     -0.894544      4.379497
  H      -2.520762     -0.891983      5.748507
  H      -2.642883     -2.662084      3.991507
  H      -5.850403     11.927160      1.648991
  H      -6.754787     10.739575      0.697963
  H      -5.341078     11.567618     -0.032302
  H      -7.013128     10.418341      3.059073
  H      -7.517815      9.125481      5.134931
  H      -3.962395      6.215763      6.689745
  H      -4.944918      5.137837      5.730454
  H      -3.462877      8.034228      2.487619
  H      -8.661171     -5.760328      4.567001
  H      -7.260659     -6.801295      4.159318
  H      -7.766170     -5.470657      3.067218
  H      -8.910915     -3.530804      3.801352
  H      -9.395354     -1.088665      3.979421
  H      -6.343171      1.539390      6.976810
  H      -5.790657      1.476084      5.301286
  H      -5.290586     -2.938927      6.071517
  N      -1.458440      3.486769      3.763986
  H      -1.678763      4.491331      3.687389
  H      -1.636263      3.050944      2.856145
  H      -0.458781      3.381622      3.947432
  N      -4.403311      3.408690      4.086019
  N      -5.155253      3.830859      3.364971
