88
Coordinates from ORCA-job orca E -6560.944952715282
  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
  N      -0.339363      3.018953      2.351796
88
Coordinates from ORCA-job orca E -6561.014207552877
  N      -1.555228      0.878747      5.475739
  Mo     -2.714527      2.374450      4.883512
  N      -4.302791      2.061868      5.960782
  C      -4.247880      2.349944      7.383532
  C      -2.805754      2.193795      7.867269
  N      -1.885772      2.891282      6.943726
  C      -0.516356      2.358438      7.051020
  C      -0.474386      0.966138      6.420678
  C      -1.860616      4.349930      7.198411
  C      -1.851762      5.011255      5.813985
  N      -2.906987      4.342357      5.085814
  H       0.502324      0.804959      5.928590
  H      -0.579445      0.177433      7.188624
  H       0.144762      3.031537      6.495357
  H      -0.193477      2.330573      8.102223
  H      -2.005048      6.097219      5.885585
  H      -0.885009      4.843432      5.319067
  H      -2.780548      4.643327      7.715149
  H      -0.999655      4.632515      7.816789
  H      -4.877759      1.653603      7.957926
  H      -4.624452      3.371892      7.581965
  H      -2.570489      1.125756      7.843495
  H      -2.684677      2.570120      8.893680
  C      -3.825515     -6.503573      3.296101
  C      -2.927759     -5.303877      3.429397
  O      -1.784431     -5.387411      3.856463
  C      -3.516337     -3.984334      3.057626
  C      -4.659103     -3.860774      2.253746
  C      -5.164177     -2.600295      1.965628
  C      -4.552471     -1.480687      2.492732
  F      -5.105496     -0.274774      2.202387
  C      -3.402885     -1.552276      3.315965
  C      -2.830583     -0.375148      3.930534
  O      -3.236137      0.786459      3.641190
  C      -1.686444     -0.438422      4.903419
  C      -2.903706     -2.841978      3.561234
  C      -5.461950     12.060070      2.444870
  C      -4.783411     10.715074      2.355764
  O      -3.916256     10.491039      1.522782
  C      -5.207945      9.665356      3.325696
  C      -6.163473      9.891216      4.331735
  C      -6.518524      8.860841      5.190266
  C      -5.915795      7.621673      5.067908
  F      -6.338527      6.638789      5.904783
  C      -4.937969      7.350694      4.091935
  C      -4.241864      6.067178      3.910276
  O      -3.717609      5.784239      2.832061
  C      -4.145029      5.088212      5.088494
  C      -4.626824      8.404587      3.221856
  C      -8.216329     -5.618771      4.451127
  C      -7.135186     -4.671363      4.911241
  O      -6.061749     -5.093134      5.330959
  C      -7.421092     -3.214853      4.827766
  C      -8.643328     -2.699807      4.353469
  C      -8.829980     -1.327190      4.285991
  C      -7.819889     -0.466625      4.682285
  F      -8.073826      0.864816      4.573534
  C      -6.580954     -0.928387      5.166806
  C      -5.433723     -0.102688      5.586995
  O      -4.376161     -0.638891      5.921612
  C      -5.539159      1.430269      5.562011
  C      -6.429925     -2.322674      5.224522
  H      -3.317656     -7.387432      3.684627
  H      -4.742338     -6.314872      3.866943
  H      -4.090896     -6.669705      2.249004
  H      -5.147886     -4.734765      1.843451
  H      -6.042679     -2.474774      1.342321
  H      -0.761762     -0.743934      4.369674
  H      -1.883376     -1.186672      5.689366
  H      -2.023108     -2.972613      4.179802
  H      -5.272115     12.511582      3.422438
  H      -6.541774     11.947757      2.317375
  H      -5.069741     12.713073      1.664064
  H      -6.636905     10.857752      4.445668
  H      -7.269886      9.004427      5.959055
  H      -4.255389      5.647451      6.029462
  H      -4.998217      4.395409      5.013581
  H      -3.888693      8.226199      2.445976
  H      -9.121539     -5.474455      5.046809
  H      -7.870324     -6.646946      4.566563
  H      -8.460232     -5.431877      3.402080
  H      -9.442950     -3.356331      4.036019
  H      -9.759667     -0.904360      3.920748
  H      -6.385262      1.729515      6.201692
  H      -5.786876      1.722909      4.532114
  H      -5.485239     -2.715915      5.586520
  N      -1.244149      2.773317      3.413303
  N      -0.363638      2.998833      2.512826
88
Coordinates from ORCA-job orca E -6561.056814480059
  N      -1.530189      0.871464      5.476191
  Mo     -2.689790      2.377538      4.896928
  N      -4.281689      2.063051      5.986368
  C      -4.212830      2.349064      7.413607
  C      -2.767439      2.188937      7.883467
  N      -1.847587      2.887529      6.949439
  C      -0.475735      2.347177      7.047346
  C      -0.442759      0.955246      6.416183
  C      -1.817261      4.353059      7.202053
  C      -1.814711      5.016150      5.819451
  N      -2.879136      4.348552      5.095956
  H       0.532031      0.792643      5.918812
  H      -0.545581      0.164249      7.183889
  H       0.184230      3.019870      6.487512
  H      -0.146517      2.318995      8.097995
  H      -1.965454      6.103843      5.892657
  H      -0.850108      4.846931      5.318054
  H      -2.734635      4.647091      7.725987
  H      -0.950506      4.632322      7.817058
  H      -4.839823      1.653354      7.993575
  H      -4.584787      3.372854      7.618441
  H      -2.532275      1.119780      7.856529
  H      -2.635289      2.564888      8.910240
  C      -3.786451     -6.517708      3.342317
  C      -2.902327     -5.302342      3.458133
  O      -1.751329     -5.372191      3.879520
  C      -3.504357     -3.987462      3.079123
  C      -4.656081     -3.878161      2.280253
  C      -5.173252     -2.619895      1.982915
  C      -4.565581     -1.488980      2.496896
  F      -5.131693     -0.292376      2.197389
  C      -3.407055     -1.545734      3.316649
  C      -2.828211     -0.372284      3.927406
  O      -3.231235      0.807078      3.645989
  C      -1.677234     -0.444857      4.893065
  C      -2.896942     -2.833918      3.569088
  C      -5.522152     12.046970      2.422394
  C      -4.828899     10.706677      2.340123
  O      -3.956894     10.489406      1.505771
  C      -5.241026      9.651262      3.314824
  C      -6.200613      9.870539      4.321160
  C      -6.546363      8.838861      5.186564
  C      -5.926990      7.604403      5.066582
  F      -6.337162      6.618818      5.906604
  C      -4.945861      7.339932      4.091423
  C      -4.231721      6.056135      3.913517
  O      -3.706824      5.777851      2.838992
  C      -4.124646      5.082014      5.098583
  C      -4.644718      8.393868      3.215715
  C      -8.282794     -5.583254      4.374611
  C      -7.191335     -4.652904      4.852230
  O      -6.121947     -5.096061      5.269865
  C      -7.457585     -3.188864      4.790145
  C      -8.674949     -2.652239      4.318835
  C      -8.846971     -1.273664      4.269350
  C      -7.824347     -0.431710      4.681061
  F      -8.057455      0.905401      4.592039
  C      -6.590375     -0.914254      5.162979
  C      -5.432611     -0.101933      5.595437
  O      -4.379204     -0.655180      5.928347
  C      -5.522392      1.434566      5.581841
  C      -6.454951     -2.313011      5.202810
  H      -3.261708     -7.392262      3.735499
  H      -4.704700     -6.339056      3.918847
  H      -4.059144     -6.698723      2.296064
  H      -5.142753     -4.761859      1.879778
  H      -6.058802     -2.505061      1.362571
  H      -0.756258     -0.753246      4.351927
  H      -1.872662     -1.197334      5.677493
  H      -2.009223     -2.953942      4.184956
  H      -5.339142     12.507896      3.400441
  H      -6.604169     11.925106      2.295197
  H      -5.134769     12.700939      1.637169
  H      -6.685762     10.835597      4.430710
  H      -7.301319      8.976839      5.956932
  H      -4.241517      5.642914      6.039505
  H      -4.972550      4.380224      5.025617
  H      -3.902833      8.219581      2.438945
  H      -9.192395     -5.438264      4.969388
  H      -7.946937     -6.618334      4.476892
  H      -8.523906     -5.379361      3.324681
  H      -9.483244     -3.297619      3.989285
  H      -9.772738     -0.832906      3.906788
  H      -6.367652      1.735926      6.223107
  H      -5.768576      1.737907      4.553255
  H      -5.513249     -2.722327      5.561763
  N      -1.216313      2.776344      3.438319
  N      -0.446661      2.958358      2.634157
88
Coordinates from ORCA-job orca E -6561.063356527697
  N      -1.496468      0.859392      5.464314
  Mo     -2.654559      2.385755      4.930251
  N      -4.255203      2.054774      6.013724
  C      -4.190809      2.341104      7.444206
  C      -2.749815      2.165581      7.916579
  N      -1.817342      2.863590      6.986112
  C      -0.445990      2.306585      7.072176
  C      -0.414936      0.923594      6.416060
  C      -1.778479      4.334872      7.243123
  C      -1.762963      5.012658      5.868046
  N      -2.829732      4.362796      5.129310
  H       0.565363      0.768496      5.925962
  H      -0.523653      0.117625      7.168406
  H       0.215737      2.989353      6.524427
  H      -0.116344      2.263777      8.123612
  H      -1.905808      6.102754      5.950914
  H      -0.794668      4.841724      5.371488
  H      -2.696787      4.626930      7.768842
  H      -0.912729      4.598767      7.869791
  H      -4.823791      1.646852      8.021321
  H      -4.557845      3.366823      7.655020
  H      -2.517491      1.094998      7.884130
  H      -2.611223      2.535283      8.946356
  C      -3.920377     -6.450055      3.339925
  C      -3.000557     -5.257423      3.438317
  O      -1.859863     -5.355623      3.883230
  C      -3.550320     -3.930135      3.021473
  C      -4.689223     -3.799994      2.204709
  C      -5.162592     -2.530487      1.876611
  C      -4.534164     -1.408837      2.388734
  F      -5.063524     -0.202936      2.064942
  C      -3.392540     -1.485400      3.232444
  C      -2.801913     -0.334310      3.865921
  O      -3.209241      0.861099      3.630923
  C      -1.656739     -0.437178      4.834636
  C      -2.916512     -2.785822      3.500739
  C      -5.599011     12.022093      2.391975
  C      -4.863876     10.701532      2.335282
  O      -3.955776     10.513820      1.531932
  C      -5.278198      9.627811      3.291633
  C      -6.281337      9.816192      4.262651
  C      -6.628094      8.773965      5.117530
  C      -5.965585      7.559075      5.016657
  F      -6.373160      6.558482      5.840898
  C      -4.943994      7.324623      4.075685
  C      -4.180303      6.058407      3.922149
  O      -3.617348      5.794552      2.863746
  C      -4.077040      5.089643      5.115309
  C      -4.640954      8.388201      3.211893
  C      -8.277651     -5.602947      4.443440
  C      -7.210351     -4.668754      4.970244
  O      -6.174184     -5.113383      5.463373
  C      -7.454110     -3.202469      4.860220
  C      -8.635034     -2.667222      4.300122
  C      -8.788818     -1.287608      4.201463
  C      -7.779088     -0.447256      4.648994
  F      -7.986377      0.890564      4.511160
  C      -6.580293     -0.927684      5.217155
  C      -5.431733     -0.113780      5.681362
  O      -4.417336     -0.672073      6.118102
  C      -5.486102      1.421528      5.590613
  C      -6.466310     -2.326521      5.309119
  H      -3.424202     -7.330973      3.759897
  H      -4.844494     -6.234378      3.898627
  H      -4.188108     -6.649306      2.292698
  H      -5.199794     -4.677750      1.814372
  H      -6.036991     -2.398143      1.240472
  H      -0.732380     -0.731882      4.293815
  H      -1.858314     -1.216413      5.591269
  H      -2.043916     -2.923374      4.137822
  H      -5.470172     12.489190      3.378753
  H      -6.674987     11.871905      2.226461
  H      -5.200458     12.688938      1.621013
  H      -6.799720     10.768740      4.353731
  H      -7.415904      8.887173      5.861516
  H      -4.222307      5.646319      6.056332
  H      -4.917221      4.378362      5.024779
  H      -3.866215      8.236884      2.460128
  H      -9.226881     -5.438525      4.972631
  H      -7.956445     -6.639085      4.590032
  H      -8.453261     -5.421095      3.373773
  H      -9.430250     -3.315976      3.938633
  H      -9.687063     -0.846042      3.770763
  H      -6.346360      1.766657      6.189609
  H      -5.699577      1.691258      4.543228
  H      -5.548342     -2.735074      5.730414
  N      -1.133096      2.807047      3.513543
  N      -0.367732      2.974496      2.723779
88
Coordinates from ORCA-job orca E -6561.068170348422
  N      -1.433747      0.832838      5.485936
  Mo     -2.597125      2.376002      5.006421
  N      -4.191015      2.051385      6.116560
  C      -4.094535      2.338763      7.549852
  C      -2.647116      2.153962      7.991965
  N      -1.722651      2.845696      7.035827
  C      -0.349894      2.271466      7.084421
  C      -0.337690      0.889116      6.423973
  C      -1.669307      4.328506      7.273859
  C      -1.666771      5.003393      5.898208
  N      -2.750830      4.365547      5.170401
  H       0.638402      0.733646      5.922878
  H      -0.436376      0.078958      7.175816
  H       0.300468      2.957640      6.524368
  H       0.004538      2.229401      8.129824
  H      -1.798627      6.097205      5.981126
  H      -0.704020      4.824425      5.389651
  H      -2.578058      4.623769      7.817819
  H      -0.791920      4.582321      7.893513
  H      -4.722305      1.650552      8.142535
  H      -4.448467      3.368323      7.771943
  H      -2.413462      1.082060      7.956877
  H      -2.475981      2.525936      9.018320
  C      -3.891147     -6.459806      3.363509
  C      -2.998684     -5.242159      3.455293
  O      -1.838920     -5.328333      3.855660
  C      -3.578824     -3.914725      3.071683
  C      -4.756502     -3.789795      2.306047
  C      -5.241865     -2.519549      1.986212
  C      -4.591381     -1.391935      2.462126
  F      -5.129187     -0.190321      2.142860
  C      -3.418398     -1.460877      3.267411
  C      -2.795657     -0.323339      3.886164
  O      -3.209072      0.887048      3.695963
  C      -1.630139     -0.448000      4.827417
  C      -2.931132     -2.764866      3.521333
  C      -5.788204     11.913526      2.291379
  C      -4.995929     10.623017      2.269439
  O      -4.064769     10.466650      1.484483
  C      -5.378181      9.538238      3.232276
  C      -6.407525      9.695357      4.182360
  C      -6.726024      8.652657      5.050829
  C      -6.005720      7.466730      4.976251
  F      -6.377930      6.460086      5.809735
  C      -4.960770      7.262486      4.055412
  C      -4.133397      6.020926      3.934034
  O      -3.550292      5.765936      2.888007
  C      -4.002773      5.078684      5.149329
  C      -4.685053      8.324974      3.180729
  C      -8.359896     -5.469075      4.187738
  C      -7.297413     -4.579228      4.800604
  O      -6.284969     -5.068712      5.302070
  C      -7.510163     -3.101770      4.767986
  C      -8.667145     -2.515899      4.206496
  C      -8.798060     -1.128682      4.177919
  C      -7.781041     -0.335596      4.693595
  F      -7.960952      1.011076      4.631256
  C      -6.602636     -0.866449      5.262746
  C      -5.439174     -0.093490      5.780300
  O      -4.454758     -0.692925      6.228200
  C      -5.431396      1.441071      5.688672
  C      -6.516560     -2.270541      5.288327
  H      -3.351664     -7.335950      3.744362
  H      -4.805839     -6.291697      3.957191
  H      -4.194933     -6.646109      2.319153
  H      -5.283621     -4.673640      1.941194
  H      -6.142660     -2.388933      1.381566
  H      -0.715614     -0.739840      4.267633
  H      -1.820008     -1.245880      5.570246
  H      -2.028838     -2.900620      4.121987
  H      -5.705413     12.403592      3.276394
  H      -6.858604     11.719540      2.109934
  H      -5.400750     12.586486      1.516832
  H      -6.969794     10.629514      4.247991
  H      -7.533558      8.741114      5.781634
  H      -4.167622      5.644628      6.084267
  H      -4.833518      4.351378      5.065994
  H      -3.889791      8.195764      2.442066
  H      -9.330974     -5.319937      4.689440
  H      -8.055141     -6.517971      4.288449
  H      -8.502785     -5.227169      3.120878
  H      -9.465495     -3.133769      3.790252
  H      -9.680346     -0.645687      3.750610
  H      -6.286968      1.819050      6.278819
  H      -5.637871      1.722378      4.641549
  H      -5.612285     -2.717993      5.707091
  N      -1.040435      2.790558      3.610161
  N      -0.276699      2.924613      2.797931
88
Coordinates from ORCA-job orca E -6561.070953846019
  N      -1.455099      0.810560      5.516525
  Mo     -2.591105      2.382862      5.069252
  N      -4.196613      2.071306      6.173116
  C      -4.097707      2.358245      7.604916
  C      -2.654673      2.153352      8.047080
  N      -1.716462      2.826880      7.088956
  C      -0.356789      2.220093      7.131491
  C      -0.371097      0.840026      6.466917
  C      -1.635775      4.310998      7.322417
  C      -1.611216      4.990726      5.951917
  N      -2.698052      4.383434      5.203465
  H       0.609030      0.666557      5.979425
  H      -0.494060      0.029668      7.214701
  H       0.305109      2.898511      6.576399
  H      -0.002387      2.168672      8.176216
  H      -1.722872      6.085734      6.042651
  H      -0.647611      4.799728      5.450652
  H      -2.542041      4.615486      7.864857
  H      -0.759798      4.541956      7.953135
  H      -4.734874      1.679320      8.198057
  H      -4.439088      3.391332      7.826982
  H      -2.429615      1.079654      8.012266
  H      -2.471966      2.523830      9.071518
  C      -4.102905     -6.373114      3.185346
  C      -3.187001     -5.181734      3.350829
  O      -2.047225     -5.312063      3.795209
  C      -3.717392     -3.829201      2.989906
  C      -4.875338     -3.653387      2.203227
  C      -5.311363     -2.362417      1.896716
  C      -4.635918     -1.265593      2.407150
  F      -5.116921     -0.039815      2.089877
  C      -3.486069     -1.383779      3.239473
  C      -2.838056     -0.280884      3.883280
  O      -3.243715      0.942447      3.734810
  C      -1.679536     -0.448844      4.827400
  C      -3.044588     -2.709870      3.476228
  C      -5.840576     11.874010      2.216783
  C      -5.004181     10.612470      2.228984
  O      -4.035842     10.491458      1.484228
  C      -5.385508      9.511557      3.173563
  C      -6.457750      9.631317      4.079012
  C      -6.776004      8.580175      4.937165
  C      -6.009931      7.421344      4.891987
  F      -6.372760      6.402088      5.714111
  C      -4.925337      7.254029      4.013946
  C      -4.048403      6.038503      3.929686
  O      -3.423270      5.800500      2.907061
  C      -3.937893      5.107979      5.155224
  C      -4.647955      8.323685      3.150629
  C      -8.157179     -5.541611      4.275688
  C      -7.148212     -4.614435      4.921099
  O      -6.153290     -5.070559      5.485323
  C      -7.391623     -3.142425      4.851340
  C      -8.540573     -2.595457      4.239549
  C      -8.709727     -1.213096      4.185226
  C      -7.730127     -0.387526      4.722179
  F      -7.948095      0.952215      4.647186
  C      -6.555200     -0.879470      5.329610
  C      -5.419034     -0.069980      5.864590
  O      -4.451564     -0.639990      6.373523
  C      -5.423238      1.456779      5.729263
  C      -6.434761     -2.278534      5.386137
  H      -3.594988     -7.272571      3.552871
  H      -5.038118     -6.209230      3.746955
  H      -4.373484     -6.516524      2.125761
  H      -5.422031     -4.513026      1.812492
  H      -6.191916     -2.189633      1.274422
  H      -0.764096     -0.748043      4.271865
  H      -1.887556     -1.261778      5.550078
  H      -2.158060     -2.887636      4.087342
  H      -5.821573     12.366065      3.203442
  H      -6.895468     11.646445      1.992049
  H      -5.443104     12.559971      1.460081
  H      -7.053717     10.544976      4.118269
  H      -7.614220      8.639711      5.633978
  H      -4.125834      5.679434      6.082724
  H      -4.773434      4.386994      5.057780
  H      -3.820468      8.222012      2.444800
  H      -9.157027     -5.406407      4.720291
  H      -7.832668     -6.579224      4.414800
  H      -8.254805     -5.326294      3.198562
  H      -9.307883     -3.241463      3.809743
  H      -9.590888     -0.760226      3.726522
  H      -6.296169      1.851561      6.285368
  H      -5.609168      1.708597      4.672190
  H      -5.533724     -2.694672      5.841068
  N      -0.977317      2.775270      3.720198
  N      -0.202815      2.876711      2.908461
88
Coordinates from ORCA-job orca E -6561.073051646916
  N      -1.425825      0.788329      5.532349
  Mo     -2.564188      2.366023      5.121621
  N      -4.158714      2.068661      6.249986
  C      -4.032012      2.358182      7.675702
  C      -2.583860      2.148075      8.094231
  N      -1.660718      2.810047      7.115558
  C      -0.306221      2.193727      7.134925
  C      -0.338431      0.812411      6.475277
  C      -1.569904      4.293770      7.339129
  C      -1.553910      4.970568      5.968882
  N      -2.644101      4.374374      5.217868
  H       0.638699      0.630826      5.984779
  H      -0.461826      0.005918      7.226473
  H       0.349310      2.868002      6.568828
  H       0.066677      2.142339      8.172570
  H      -1.659379      6.064905      6.064610
  H      -0.594697      4.779069      5.461306
  H      -2.469782      4.599978      7.889961
  H      -0.689669      4.520796      7.964064
  H      -4.664683      1.688106      8.282742
  H      -4.361713      3.394073      7.898080
  H      -2.360402      1.074593      8.061688
  H      -2.379195      2.524075      9.111466
  C      -4.079356     -6.369507      3.164689
  C      -3.177212     -5.170803      3.336726
  O      -2.027324     -5.297760      3.754853
  C      -3.728076     -3.819346      3.011252
  C      -4.909765     -3.642350      2.261635
  C      -5.355827     -2.350270      1.976878
  C      -4.667650     -1.255572      2.472643
  F      -5.156004     -0.026965      2.175260
  C      -3.496407     -1.374609      3.273975
  C      -2.832749     -0.277334      3.906547
  O      -3.258491      0.945703      3.796198
  C      -1.658086     -0.457823      4.827863
  C      -3.046065     -2.702677      3.487185
  C      -5.977147     11.771969      2.158862
  C      -5.090034     10.547929      2.196479
  O      -4.097232     10.467369      1.479777
  C      -5.450424      9.432728      3.130498
  C      -6.550823      9.508103      4.004011
  C      -6.849420      8.447636      4.856224
  C      -6.034059      7.322502      4.835355
  F      -6.373133      6.291350      5.652463
  C      -4.922211      7.199585      3.987179
  C      -3.993049      6.020103      3.929680
  O      -3.338072      5.805211      2.922445
  C      -3.878151      5.102551      5.162033
  C      -4.663421      8.277196      3.130028
  C      -8.198612     -5.406982      4.094334
  C      -7.205847     -4.525356      4.820136
  O      -6.235309     -5.018999      5.394752
  C      -7.427820     -3.049524      4.807913
  C      -8.551075     -2.461985      4.189979
  C      -8.702592     -1.077872      4.186337
  C      -7.725699     -0.289242      4.780113
  F      -7.922196      1.055142      4.755371
  C      -6.575073     -0.822672      5.393394
  C      -5.435490     -0.043805      5.971826
  O      -4.502390     -0.636243      6.509596
  C      -5.399694      1.478054      5.823256
  C      -6.473040     -2.222143      5.400694
  H      -3.547906     -7.268383      3.494477
  H      -5.000210     -6.237230      3.753615
  H      -4.376199     -6.489361      2.110924
  H      -5.464281     -4.499554      1.881745
  H      -6.252568     -2.174076      1.381945
  H      -0.748034     -0.748093      4.258392
  H      -1.853623     -1.283795      5.539184
  H      -2.141752     -2.883833      4.067556
  H      -6.008440     12.264045      3.143264
  H      -7.013760     11.501694      1.906137
  H      -5.587382     12.472592      1.413532
  H      -7.184077     10.394861      4.022871
  H      -7.707086      8.473257      5.528242
  H      -4.072258      5.682086      6.082832
  H      -4.717125      4.384868      5.068914
  H      -3.815026      8.208764      2.447621
  H      -9.212262     -5.281522      4.504977
  H      -7.890298     -6.452577      4.195263
  H      -8.254574     -5.139684      3.027522
  H      -9.312493     -3.079387      3.714274
  H      -9.564383     -0.595562      3.725068
  H      -6.264107      1.900683      6.373143
  H      -5.586147      1.720467      4.765234
  H      -5.589366     -2.667673      5.858612
  N      -0.939196      2.738159      3.773613
  N      -0.177231      2.815840      2.958077
88
Coordinates from ORCA-job orca E -6561.074546417800
  N      -1.446341      0.769788      5.542451
  Mo     -2.573662      2.358534      5.161401
  N      -4.155606      2.082129      6.311799
  C      -4.005939      2.374105      7.732332
  C      -2.554365      2.151824      8.131491
  N      -1.641496      2.796631      7.134429
  C      -0.296134      2.162821      7.135332
  C      -0.357924      0.778735      6.483069
  C      -1.531896      4.278355      7.351323
  C      -1.516973      4.952927      5.980496
  N      -2.612641      4.371852      5.225788
  H       0.615479      0.575068      5.993303
  H      -0.494536     -0.019984      7.240216
  H       0.361015      2.824965      6.557287
  H       0.093432      2.108145      8.166644
  H      -1.611382      6.047696      6.081123
  H      -0.560830      4.756491      5.468889
  H      -2.425516      4.595434      7.905880
  H      -0.647141      4.499372      7.971365
  H      -4.636731      1.713588      8.351323
  H      -4.322118      3.414372      7.954822
  H      -2.342503      1.076048      8.103467
  H      -2.331542      2.532622      9.142739
  C      -4.134701     -6.346641      3.092910
  C      -3.239349     -5.149654      3.299609
  O      -2.094128     -5.282509      3.727162
  C      -3.790890     -3.794688      2.994907
  C      -4.972154     -3.606415      2.248349
  C      -5.415214     -2.309538      1.982799
  C      -4.724260     -1.223935      2.491549
  F      -5.209198      0.010733      2.209385
  C      -3.551515     -1.354626      3.289310
  C      -2.876676     -0.265549      3.924462
  O      -3.310100      0.957915      3.847238
  C      -1.690344     -0.465162      4.827220
  C      -3.105178     -2.686736      3.483614
  C      -6.029593     11.728113      2.117289
  C      -5.106746     10.533065      2.181198
  O      -4.086735     10.486921      1.501158
  C      -5.466352      9.403423      3.096064
  C      -6.599534      9.439519      3.927993
  C      -6.895022      8.367170      4.764991
  C      -6.044436      7.268784      4.771727
  F      -6.378526      6.226726      5.577002
  C      -4.900411      7.184610      3.962653
  C      -3.934348      6.034984      3.931167
  O      -3.237372      5.848853      2.945411
  C      -3.834451      5.118395      5.162845
  C      -4.643901      8.273543      3.119968
  C      -8.088743     -5.373818      4.020318
  C      -7.139524     -4.499922      4.808909
  O      -6.193345     -4.995730      5.420101
  C      -7.378777     -3.027875      4.819906
  C      -8.488353     -2.440027      4.180745
  C      -8.657236     -1.059546      4.198554
  C      -7.707600     -0.270616      4.834883
  F      -7.921737      1.071062      4.832411
  C      -6.570251     -0.804595      5.468296
  C      -5.450261     -0.021833      6.083931
  O      -4.545937     -0.609080      6.669547
  C      -5.404419      1.496537      5.906663
  C      -6.450885     -2.201105      5.455303
  H      -3.600307     -7.251116      3.400531
  H      -5.055603     -6.233594      3.684050
  H      -4.428179     -6.439396      2.036454
  H      -5.528185     -4.456632      1.857745
  H      -6.311666     -2.122559      1.391731
  H      -0.787883     -0.755915      4.245943
  H      -1.883098     -1.299637      5.529696
  H      -2.198899     -2.878513      4.056562
  H      -6.111233     12.212465      3.101704
  H      -7.046431     11.426575      1.825965
  H      -5.635633     12.444710      1.390077
  H      -7.260713     10.304942      3.926022
  H      -7.776392      8.363445      5.405107
  H      -4.026259      5.704816      6.080008
  H      -4.686967      4.416631      5.069835
  H      -3.770570      8.234750      2.468392
  H      -9.120705     -5.267204      4.386185
  H      -7.775188     -6.418272      4.112978
  H      -8.097683     -5.083941      2.958896
  H      -9.226573     -3.056360      3.669924
  H      -9.511328     -0.579388      3.722394
  H      -6.265678      1.937032      6.446829
  H      -5.592805      1.713678      4.843754
  H      -5.575322     -2.645002      5.929084
  N      -0.946780      2.705616      3.803493
  N      -0.185720      2.767321      2.979688
88
Coordinates from ORCA-job orca E -6561.075741349798
  N      -1.476674      0.752345      5.560061
  Mo     -2.589365      2.351564      5.200234
  N      -4.159132      2.100300      6.369942
  C      -3.991418      2.393867      7.788429
  C      -2.537152      2.159431      8.171857
  N      -1.632531      2.786773      7.157121
  C      -0.295677      2.134877      7.143287
  C      -0.388530      0.746018      6.502680
  C      -1.504217      4.267603      7.364293
  C      -1.484598      4.937161      5.990135
  N      -2.584669      4.368242      5.231312
  H       0.580925      0.514462      6.017062
  H      -0.543612     -0.041283      7.268770
  H       0.364445      2.781590      6.550904
  H       0.109682      2.078831      8.168843
  H      -1.568353      6.033141      6.091709
  H      -0.528976      4.734111      5.478492
  H      -2.393831      4.600081      7.916884
  H      -0.616303      4.485527      7.981405
  H      -4.620998      1.741639      8.417250
  H      -4.294929      3.438486      8.011713
  H      -2.339987      1.080386      8.150571
  H      -2.299893      2.545706      9.178007
  C      -4.159045     -6.330672      2.983452
  C      -3.277152     -5.131679      3.233480
  O      -2.136322     -5.265739      3.671920
  C      -3.839589     -3.774250      2.959351
  C      -5.020446     -3.576509      2.215166
  C      -5.472569     -2.275707      1.983044
  C      -4.788547     -1.198980      2.517483
  F      -5.285072      0.039234      2.268642
  C      -3.611655     -1.340168      3.308415
  C      -2.928970     -0.258328      3.949866
  O      -3.366328      0.965057      3.902540
  C      -1.731616     -0.474280      4.835913
  C      -3.159817     -2.673900      3.473343
  C      -6.061623     11.700577      2.072199
  C      -5.105315     10.533865      2.165802
  O      -4.056468     10.524391      1.529355
  C      -5.468237      9.387227      3.057853
  C      -6.635911      9.381122      3.841595
  C      -6.929827      8.294642      4.660335
  C      -6.045604      7.223811      4.698666
  F      -6.377139      6.171672      5.491459
  C      -4.867903      7.180223      3.934753
  C      -3.865112      6.062874      3.933722
  O      -3.119816      5.911495      2.976365
  C      -3.793054      5.136186      5.157472
  C      -4.612001      8.283424      3.110040
  C      -7.990337     -5.353790      3.975830
  C      -7.064569     -4.484447      4.797398
  O      -6.118034     -4.978657      5.409154
  C      -7.329007     -3.017227      4.839570
  C      -8.446293     -2.434400      4.210613
  C      -8.641092     -1.059060      4.256530
  C      -7.708230     -0.265021      4.912477
  F      -7.951794      1.070550      4.941835
  C      -6.565024     -0.793119      5.537678
  C      -5.461742     -0.001683      6.178858
  O      -4.574964     -0.582369      6.795118
  C      -5.414811      1.516266      5.983655
  C      -6.417264     -2.186031      5.494910
  H      -3.616708     -7.240320      3.261955
  H      -5.079485     -6.244642      3.580749
  H      -4.451131     -6.390149      1.924067
  H      -5.569881     -4.420662      1.801816
  H      -6.370987     -2.079708      1.397018
  H      -0.837789     -0.767228      4.243086
  H      -1.923277     -1.315418      5.531764
  H      -2.249665     -2.874353      4.038071
  H      -6.197562     12.173327      3.056698
  H      -7.055250     11.369135      1.735455
  H      -5.660616     12.435885      1.367148
  H      -7.324807     10.224945      3.816864
  H      -7.836120      8.259810      5.264745
  H      -3.984813      5.725930      6.073893
  H      -4.660343      4.453556      5.057366
  H      -3.711572      8.276668      2.494691
  H      -9.027765     -5.275848      4.334681
  H      -7.660124     -6.395508      4.044382
  H      -7.992096     -5.036144      2.922112
  H      -9.171741     -3.052939      3.683257
  H      -9.504391     -0.585665      3.788989
  H      -6.272813      1.964623      6.521933
  H      -5.607833      1.715031      4.917866
  H      -5.535835     -2.624066      5.964325
  N      -0.966229      2.671723      3.825813
  N      -0.206426      2.721286      3.002001
88
Coordinates from ORCA-job orca E -6561.076638617305
  N      -1.493464      0.742217      5.568267
  Mo     -2.599560      2.344691      5.223477
  N      -4.159586      2.106349      6.404776
  C      -3.984017      2.401111      7.823709
  C      -2.527678      2.162144      8.198672
  N      -1.629893      2.779627      7.172339
  C      -0.297182      2.118163      7.148578
  C      -0.409791      0.725415      6.518350
  C      -1.492964      4.259934      7.372456
  C      -1.467299      4.927114      5.995876
  N      -2.566419      4.363109      5.231018
  H       0.557959      0.471095      6.041283
  H      -0.583575     -0.051109      7.291681
  H       0.362887      2.753954      6.544353
  H       0.119941      2.062473      8.169596
  H      -1.548504      6.023283      6.098716
  H      -0.509322      4.724247      5.487525
  H      -2.382845      4.601978      7.919008
  H      -0.605521      4.479348      7.990146
  H      -4.611983      1.752226      8.457130
  H      -4.281814      3.447410      8.047599
  H      -2.339944      1.081185      8.183676
  H      -2.283677      2.553574      9.201297
  C      -4.123515     -6.320815      2.898197
  C      -3.252941     -5.116146      3.163607
  O      -2.113737     -5.243833      3.607426
  C      -3.830116     -3.760684      2.905915
  C      -5.010705     -3.562446      2.162058
  C      -5.480877     -2.262016      1.959870
  C      -4.812149     -1.188933      2.519413
  F      -5.333714      0.046919      2.309806
  C      -3.630048     -1.331484      3.302594
  C      -2.952038     -0.253294      3.956121
  O      -3.398313      0.967005      3.935876
  C      -1.747663     -0.477596      4.832584
  C      -3.163681     -2.662357      3.441913
  C      -6.077184     11.692429      2.054278
  C      -5.091327     10.552920      2.179895
  O      -4.012072     10.583440      1.597175
  C      -5.464970      9.382931      3.037014
  C      -6.669285      9.330426      3.761726
  C      -6.967650      8.224004      4.551386
  C      -6.054385      7.179294      4.621554
  F      -6.392131      6.112018      5.390391
  C      -4.840677      7.180016      3.913258
  C      -3.804896      6.094030      3.940808
  O      -3.000839      5.994447      3.024033
  C      -3.766458      5.143637      5.145770
  C      -4.579840      8.303757      3.117529
  C      -8.009992     -5.336262      3.995217
  C      -7.064085     -4.476970      4.806131
  O      -6.108321     -4.978588      5.396503
  C      -7.327652     -3.010048      4.869334
  C      -8.453626     -2.421641      4.262228
  C      -8.651392     -1.048232      4.324431
  C      -7.713932     -0.258202      4.979892
  F      -7.960860      1.075271      5.026688
  C      -6.566107     -0.791285      5.589197
  C      -5.469162      0.001685      6.244410
  O      -4.602668     -0.574349      6.892246
  C      -5.419081      1.519276      6.032384
  C      -6.410427     -2.182906      5.525001
  H      -3.570301     -7.230424      3.155405
  H      -5.035047     -6.252299      3.511646
  H      -4.427873     -6.363575      1.841490
  H      -5.548206     -4.404180      1.728084
  H      -6.383308     -2.065235      1.379816
  H      -0.857672     -0.765524      4.232223
  H      -1.936968     -1.326833      5.519962
  H      -2.252088     -2.864075      4.004412
  H      -6.275446     12.144752      3.038116
  H      -7.041189     11.335667      1.661168
  H      -5.664169     12.451134      1.381265
  H      -7.382550     10.153203      3.714378
  H      -7.900538      8.154484      5.111408
  H      -3.968047      5.726375      6.066262
  H      -4.641022      4.474424      5.026700
  H      -3.650523      8.332515      2.546977
  H      -9.038202     -5.263728      4.381729
  H      -7.680026     -6.379573      4.043006
  H      -8.035176     -5.005587      2.945773
  H      -9.183722     -3.035756      3.735259
  H      -9.521863     -0.572790      3.871697
  H      -6.273657      1.972625      6.571210
  H      -5.616198      1.702397      4.964637
  H      -5.525073     -2.624332      5.984199
  N      -0.982011      2.654170      3.833646
  N      -0.215713      2.703935      3.013710
88
Coordinates from ORCA-job orca E -6561.077270145453
  N      -1.547592      0.723565      5.589766
  Mo     -2.634171      2.338105      5.254231
  N      -4.180212      2.129628      6.456816
  C      -3.989337      2.434361      7.874129
  C      -2.531418      2.181492      8.235421
  N      -1.638864      2.774859      7.190297
  C      -0.316636      2.090670      7.153108
  C      -0.464428      0.692071      6.542724
  C      -1.479100      4.254969      7.373037
  C      -1.449502      4.911703      5.990248
  N      -2.558348      4.357522      5.231682
  H       0.496110      0.403790      6.071417
  H      -0.660619     -0.066927      7.328143
  H       0.343828      2.706612      6.529111
  H       0.117071      2.038971      8.167487
  H      -1.517795      6.009274      6.087316
  H      -0.494655      4.696758      5.480505
  H      -2.362836      4.616767      7.917003
  H      -0.586369      4.469834      7.985263
  H      -4.617220      1.796200      8.517949
  H      -4.273790      3.485045      8.093335
  H      -2.361158      1.097566      8.232517
  H      -2.271705      2.582206      9.230437
  C      -4.184524     -6.299533      2.762638
  C      -3.326627     -5.098420      3.085842
  O      -2.190420     -5.233460      3.534825
  C      -3.908966     -3.738143      2.861587
  C      -5.089684     -3.524243      2.122768
  C      -5.566083     -2.220229      1.957468
  C      -4.899477     -1.160186      2.543843
  F      -5.427976      0.078206      2.371599
  C      -3.713112     -1.318470      3.317072
  C      -3.028129     -0.251941      3.982810
  O      -3.469776      0.969919      3.983862
  C      -1.816588     -0.490552      4.847898
  C      -3.245093     -2.651338      3.425676
  C      -6.060759     11.695890      2.009817
  C      -5.053948     10.578935      2.174648
  O      -3.949166     10.639773      1.644468
  C      -5.440047      9.393197      3.005464
  C      -6.674792      9.307133      3.674014
  C      -6.980641      8.188187      4.442951
  C      -6.047004      7.164091      4.548927
  F      -6.394431      6.088595      5.300806
  C      -4.803584      7.196346      3.894139
  C      -3.742854      6.134484      3.954938
  O      -2.886130      6.080185      3.083431
  C      -3.745083      5.156901      5.137431
  C      -4.535025      8.333600      3.119773
  C      -7.821386     -5.362505      3.980766
  C      -6.910032     -4.484655      4.812886
  O      -5.938812     -4.961664      5.397628
  C      -7.225240     -3.028301      4.900998
  C      -8.369318     -2.469096      4.300225
  C      -8.618815     -1.105385      4.388363
  C      -7.713159     -0.293675      5.063399
  F      -8.008563      1.027994      5.134028
  C      -6.550980     -0.797045      5.669701
  C      -5.489695      0.022814      6.353203
  O      -4.629496     -0.534040      7.025616
  C      -5.444565      1.536567      6.106920
  C      -6.343008     -2.180749      5.579292
  H      -3.623975     -7.215197      2.979911
  H      -5.095219     -6.265882      3.381104
  H      -4.490076     -6.297356      1.705428
  H      -5.623804     -4.355503      1.664223
  H      -6.470609     -2.011671      1.384399
  H      -0.934951     -0.782846      4.238004
  H      -2.008421     -1.342957      5.531057
  H      -2.332520     -2.865534      3.982300
  H      -6.317228     12.133840      2.987001
  H      -6.994755     11.318604      1.565888
  H      -5.634644     12.471083      1.364074
  H      -7.405272     10.113073      3.599895
  H      -7.935462      8.093429      4.961282
  H      -3.954259      5.731192      6.063360
  H      -4.628278      4.504743      4.997901
  H      -3.581519      8.387887      2.592111
  H      -8.851721     -5.338718      4.368545
  H      -7.452219     -6.393579      4.007398
  H      -7.857075     -5.011055      2.938214
  H      -9.074710     -3.099203      3.757990
  H      -9.505085     -0.654221      3.940945
  H      -6.292997      1.998409      6.647768
  H      -5.650469      1.695981      5.037236
  H      -5.445537     -2.599040      6.037064
  N      -1.027251      2.618134      3.838515
  N      -0.259562      2.658888      3.022293
88
Coordinates from ORCA-job orca E -6561.077891316002
  N      -1.553082      0.713447      5.601744
  Mo     -2.630682      2.334425      5.275599
  N      -4.173502      2.134921      6.482899
  C      -3.980943      2.438573      7.901706
  C      -2.523336      2.180057      8.260829
  N      -1.630664      2.765396      7.211203
  C      -0.313884      2.069769      7.166748
  C      -0.479840      0.669465      6.566437
  C      -1.461605      4.244631      7.390249
  C      -1.423701      4.901775      6.007629
  N      -2.532449      4.355257      5.243316
  H       0.479707      0.359125      6.107884
  H      -0.699230     -0.078361      7.356412
  H       0.345001      2.676653      6.532299
  H       0.128436      2.020224      8.177573
  H      -1.487744      5.999380      6.106705
  H      -0.467404      4.685203      5.501313
  H      -2.345692      4.612379      7.929638
  H      -0.569971      4.454748      8.006059
  H      -4.610703      1.801616      8.544417
  H      -4.261336      3.489796      8.121490
  H      -2.359261      1.095279      8.262327
  H      -2.258762      2.583881      9.253307
  C      -4.158839     -6.276446      2.665519
  C      -3.308910     -5.073687      3.005205
  O      -2.173347     -5.207406      3.455832
  C      -3.903379     -3.714008      2.808441
  C      -5.090839     -3.495159      2.082203
  C      -5.579866     -2.192072      1.946560
  C      -4.917066     -1.137948      2.548175
  F      -5.457545      0.098762      2.406236
  C      -3.722641     -1.301334      3.307465
  C      -3.037285     -0.243185      3.984535
  O      -3.480191      0.978641      4.003847
  C      -1.824531     -0.491985      4.846225
  C      -3.244692     -2.632762      3.389606
  C      -6.104458     11.667631      1.974094
  C      -5.061533     10.592272      2.186436
  O      -3.932683     10.704746      1.719373
  C      -5.442208      9.383303      2.986381
  C      -6.706262      9.240969      3.587145
  C      -7.005692      8.103448      4.330814
  C      -6.037856      7.116290      4.477844
  F      -6.379647      6.024066      5.207297
  C      -4.764806      7.203702      3.889185
  C      -3.665299      6.182805      3.992938
  O      -2.750616      6.191841      3.181499
  C      -3.712563      5.161624      5.136444
  C      -4.502424      8.359845      3.141093
  C      -7.863916     -5.356628      4.035286
  C      -6.921182     -4.476584      4.830007
  O      -5.935623     -4.953887      5.389049
  C      -7.229779     -3.018401      4.922663
  C      -8.383341     -2.457910      4.342162
  C      -8.634047     -1.094914      4.440635
  C      -7.719427     -0.286181      5.107466
  F      -8.015577      1.033957      5.191755
  C      -6.549069     -0.791208      5.696063
  C      -5.489453      0.028090      6.384649
  O      -4.650228     -0.527538      7.083641
  C      -5.438958      1.541531      6.134756
  C      -6.338978     -2.173889      5.593554
  H      -3.585323     -7.191000      2.851377
  H      -5.058209     -6.268108      3.301228
  H      -4.484797     -6.252009      1.614919
  H      -5.621179     -4.321053      1.609471
  H      -6.490550     -1.980389      1.384406
  H      -0.943700     -0.779327      4.233012
  H      -2.018318     -1.351638      5.519979
  H      -2.327673     -2.851123      3.937330
  H      -6.434752     12.083339      2.938773
  H      -6.994502     11.255749      1.474018
  H      -5.676185     12.467341      1.360477
  H      -7.464412     10.017223      3.480216
  H      -7.981110      7.965669      4.798753
  H      -3.950698      5.709477      6.072703
  H      -4.593018      4.518305      4.952057
  H      -3.525183      8.457123      2.665396
  H      -8.879693     -5.326057      4.459425
  H      -7.498451     -6.389059      4.057476
  H      -7.934602     -5.013238      2.991978
  H      -9.096864     -3.086805      3.809119
  H      -9.528022     -0.643059      4.009587
  H      -6.283723      2.005374      6.680246
  H      -5.647271      1.700810      5.066040
  H      -5.437270     -2.594917      6.040519
  N      -1.021768      2.607625      3.853522
  N      -0.246679      2.648438      3.045674
88
Coordinates from ORCA-job orca E -6561.078382848520
  N      -1.573497      0.702178      5.605612
  Mo     -2.645511      2.326848      5.277609
  N      -4.182470      2.140261      6.494849
  C      -3.985314      2.454247      7.911177
  C      -2.527813      2.193384      8.267991
  N      -1.636689      2.764508      7.209881
  C      -0.325371      2.058569      7.159787
  C      -0.508689      0.653422      6.579239
  C      -1.458940      4.243441      7.377602
  C      -1.420677      4.893497      5.992160
  N      -2.532494      4.349040      5.231535
  H       0.448986      0.320485      6.133291
  H      -0.748527     -0.078260      7.378181
  H       0.328233      2.653536      6.508895
  H       0.128283      2.019345      8.166026
  H      -1.480760      5.991485      6.087186
  H      -0.465896      4.672868      5.485125
  H      -2.340738      4.617760      7.916006
  H      -0.565669      4.451255      7.991791
  H      -4.615590      1.822659      8.558158
  H      -4.262360      3.507456      8.123192
  H      -2.367724      1.108290      8.281133
  H      -2.256559      2.607330      9.254385
  C      -4.146773     -6.275851      2.599260
  C      -3.309662     -5.070092      2.959600
  O      -2.174902     -5.201004      3.412561
  C      -3.914354     -3.712395      2.781827
  C      -5.107692     -3.493015      2.065697
  C      -5.605173     -2.191881      1.945062
  C      -4.944296     -1.139215      2.551789
  F      -5.490919      0.095829      2.422979
  C      -3.745315     -1.303304      3.303254
  C      -3.061229     -0.248947      3.986449
  O      -3.504204      0.973576      4.009835
  C      -1.848156     -0.500485      4.846948
  C      -3.259550     -2.633104      3.371094
  C      -6.098092     11.688013      1.975981
  C      -5.038810     10.637162      2.225746
  O      -3.893286     10.783043      1.812120
  C      -5.425450      9.407939      2.991416
  C      -6.712420      9.226562      3.529344
  C      -7.018356      8.071430      4.241994
  C      -6.034614      7.104698      4.419059
  F      -6.384766      5.996060      5.118963
  C      -4.738200      7.230539      3.892296
  C      -3.618452      6.231677      4.024691
  O      -2.643222      6.316599      3.292623
  C      -3.708870      5.158331      5.116189
  C      -4.469367      8.405364      3.176521
  C      -7.836347     -5.371780      4.073700
  C      -6.894011     -4.484255      4.859985
  O      -5.897987     -4.952596      5.407074
  C      -7.210830     -3.027558      4.953268
  C      -8.368478     -2.474652      4.374387
  C      -8.628367     -1.113093      4.475051
  C      -7.717632     -0.300903      5.142466
  F      -8.017343      1.018474      5.227990
  C      -6.544515     -0.799041      5.730508
  C      -5.496282      0.028918      6.423745
  O      -4.667707     -0.517263      7.142725
  C      -5.447572      1.538737      6.157134
  C      -6.325450     -2.179862      5.626032
  H      -3.557464     -7.185983      2.753977
  H      -5.037333     -6.299282      3.246294
  H      -4.489712     -6.229707      1.555186
  H      -5.636477     -4.316680      1.587696
  H      -6.520411     -1.980882      1.390553
  H      -0.967762     -0.786074      4.232191
  H      -2.042522     -1.362087      5.518069
  H      -2.339088     -2.851824      3.912587
  H      -6.484924     12.083675      2.927735
  H      -6.952560     11.259655      1.430115
  H      -5.662206     12.505413      1.392059
  H      -7.483502      9.985650      3.397022
  H      -8.010063      7.903514      4.662951
  H      -3.983055      5.668557      6.065061
  H      -4.579626      4.522409      4.876450
  H      -3.473473      8.532648      2.749271
  H      -8.847703     -5.349251      4.508267
  H      -7.461711     -6.400813      4.093221
  H      -7.920741     -5.029855      3.031142
  H      -9.077580     -3.107537      3.840632
  H      -9.524812     -0.665976      4.044845
  H      -6.288059      2.005206      6.707835
  H      -5.664356      1.691358      5.089595
  H      -5.422024     -2.597022      6.072677
  N      -1.039466      2.588900      3.843494
  N      -0.258284      2.626452      3.040467
88
Coordinates from ORCA-job orca E -6561.078740244227
  N      -1.587167      0.689671      5.612087
  Mo     -2.651631      2.321104      5.281941
  N      -4.184961      2.147548      6.507592
  C      -3.982965      2.468205      7.921175
  C      -2.527269      2.200345      8.277307
  N      -1.634651      2.758668      7.214326
  C      -0.330222      2.040736      7.158963
  C      -0.531031      0.633252      6.593811
  C      -1.445615      4.236484      7.376008
  C      -1.407955      4.883396      5.990012
  N      -2.524354      4.344682      5.232983
  H       0.424740      0.280501      6.159378
  H      -0.790526     -0.085060      7.398706
  H       0.319032      2.624893      6.494036
  H       0.133729      2.009303      8.160823
  H      -1.461187      5.981565      6.083354
  H      -0.456226      4.657360      5.480041
  H      -2.323169      4.616434      7.917262
  H      -0.549422      4.437448      7.988078
  H      -4.616537      1.842719      8.570646
  H      -4.253916      3.523943      8.126773
  H      -2.372393      1.114800      8.299687
  H      -2.249620      2.620990      9.259072
  C      -4.150806     -6.268338      2.535604
  C      -3.323038     -5.063787      2.919462
  O      -2.188975     -5.197582      3.373265
  C      -3.930957     -3.705917      2.759725
  C      -5.129263     -3.482308      2.053370
  C      -5.628701     -2.181558      1.943895
  C      -4.964515     -1.131683      2.552252
  F      -5.510751      0.103989      2.431446
  C      -3.762760     -1.300358      3.297931
  C      -3.077734     -0.251624      3.988392
  O      -3.517066      0.973118      4.011519
  C      -1.867216     -0.508989      4.849567
  C      -3.274770     -2.630338      3.353967
  C      -6.121679     11.675226      1.944475
  C      -5.042475     10.657177      2.238624
  O      -3.885169     10.840416      1.876270
  C      -5.421589      9.416460      2.989377
  C      -6.724406      9.194413      3.470543
  C      -7.025202      8.030169      4.169732
  C      -6.020117      7.093858      4.387609
  F      -6.366540      5.975206      5.073376
  C      -4.706512      7.261070      3.919456
  C      -3.561325      6.294754      4.095722
  O      -2.543334      6.438418      3.434658
  C      -3.696792      5.157996      5.115179
  C      -4.443273      8.445269      3.217460
  C      -7.812980     -5.374956      4.102833
  C      -6.867190     -4.479525      4.874566
  O      -5.867167     -4.941723      5.419133
  C      -7.194083     -3.025011      4.972528
  C      -8.354527     -2.478471      4.394020
  C      -8.621640     -1.117951      4.497213
  C      -7.714820     -0.303955      5.166535
  F      -8.018409      1.014927      5.255650
  C      -6.539552     -0.796525      5.755347
  C      -5.499857      0.036412      6.451499
  O      -4.672179     -0.505614      7.175382
  C      -5.451219      1.543370      6.176923
  C      -6.314078     -2.175859      5.649004
  H      -3.548305     -7.174551      2.658402
  H      -5.034201     -6.323710      3.190096
  H      -4.509025     -6.198816      1.498222
  H      -5.661346     -4.302845      1.574100
  H      -6.547738     -1.968519      1.396928
  H      -0.986814     -0.793366      4.233939
  H      -2.063930     -1.372799      5.516968
  H      -2.351436     -2.851650      3.889205
  H      -6.561665     12.058285      2.877925
  H      -6.939292     11.222010      1.363646
  H      -5.686272     12.505774      1.379337
  H      -7.512100      9.928918      3.303698
  H      -8.027597      7.830889      4.549010
  H      -4.013875      5.616242      6.078228
  H      -4.552909      4.533620      4.806458
  H      -3.433603      8.604229      2.835963
  H      -8.820110     -5.353016      4.546881
  H      -7.433028     -6.401841      4.125401
  H      -7.909975     -5.040045      3.059275
  H      -9.058738     -3.114160      3.857619
  H      -9.519350     -0.673991      4.066939
  H      -6.286083      2.010862      6.736097
  H      -5.677593      1.698801      5.112185
  H      -5.409523     -2.590538      6.095238
  N      -1.047454      2.572553      3.838549
  N      -0.261411      2.605221      3.039685
88
Coordinates from ORCA-job orca E -6561.078896209921
  N      -1.607316      0.678540      5.614626
  Mo     -2.666707      2.313111      5.273669
  N      -4.199264      2.157763      6.504393
  C      -3.994988      2.490351      7.914086
  C      -2.541355      2.218919      8.273480
  N      -1.646064      2.761394      7.204697
  C      -0.347230      2.033713      7.151741
  C      -0.561194      0.621289      6.606332
  C      -1.447584      4.239401      7.353232
  C      -1.409631      4.876218      5.963015
  N      -2.528135      4.337532      5.209140
  H       0.394360      0.250336      6.186734
  H      -0.838233     -0.081595      7.419233
  H       0.300028      2.604510      6.473144
  H       0.124435      2.014056      8.150421
  H      -1.457220      5.974860      6.048962
  H      -0.459665      4.643335      5.452665
  H      -2.321245      4.627708      7.894963
  H      -0.549085      4.438747      7.962488
  H      -4.632396      1.874184      8.568865
  H      -4.260585      3.549506      8.108938
  H      -2.390665      1.133150      8.310083
  H      -2.260932      2.650125      9.249996
  C      -4.140889     -6.276288      2.485862
  C      -3.327352     -5.071138      2.896294
  O      -2.198436     -5.205276      3.363113
  C      -3.941500     -3.715331      2.749533
  C      -5.143278     -3.492854      2.048723
  C      -5.647898     -2.193913      1.946643
  C      -4.984249     -1.143707      2.554951
  F      -5.533588      0.090848      2.437475
  C      -3.780319     -1.311448      3.297358
  C      -3.096481     -0.262940      3.990055
  O      -3.535027      0.962579      4.006973
  C      -1.888804     -0.520351      4.853769
  C      -3.287767     -2.640150      3.346938
  C      -6.108344     11.699142      1.947589
  C      -5.023903     10.694777      2.266799
  O      -3.861266     10.892238      1.929750
  C      -5.404649      9.446089      3.003333
  C      -6.715687      9.205636      3.451870
  C      -7.018693      8.035854      4.140256
  C      -6.007414      7.110649      4.377299
  F      -6.356638      5.987549      5.054337
  C      -4.685258      7.295963      3.941480
  C      -3.531893      6.341183      4.136596
  O      -2.474401      6.547606      3.558284
  C      -3.698772      5.152812      5.088640
  C      -4.419516      8.487287      3.252407
  C      -7.772224     -5.399127      4.140647
  C      -6.835332     -4.491080      4.907660
  O      -5.822535     -4.938279      5.441004
  C      -7.175560     -3.038653      4.998066
  C      -8.339818     -2.505286      4.415784
  C      -8.618083     -1.146296      4.511654
  C      -7.718078     -0.322006      5.176647
  F      -8.034504      0.994522      5.262721
  C      -6.538153     -0.801107      5.768291
  C      -5.504985      0.043182      6.459149
  O      -4.678013     -0.488548      7.191889
  C      -5.464384      1.548449      6.178498
  C      -6.302096     -2.179226      5.670032
  H      -3.525933     -7.176795      2.587241
  H      -5.023305     -6.360835      3.138768
  H      -4.503438     -6.188900      1.451365
  H      -5.675315     -4.313367      1.569445
  H      -6.570133     -1.982085      1.404527
  H      -1.007763     -0.805566      4.239161
  H      -2.086514     -1.383997      5.520987
  H      -2.360978     -2.859708      3.876941
  H      -6.576738     12.075829      2.869770
  H      -6.906557     11.237060      1.346932
  H      -5.669439     12.535612      1.393941
  H      -7.507940      9.931461      3.269021
  H      -8.026394      7.823409      4.497682
  H      -4.057680      5.562271      6.060187
  H      -4.537980      4.539971      4.717186
  H      -3.402251      8.661011      2.898581
  H      -8.778267     -5.388025      4.587627
  H      -7.378762     -6.420903      4.163695
  H      -7.877834     -5.067422      3.096800
  H      -9.038346     -3.149890      3.882629
  H      -9.519631     -0.711876      4.079581
  H      -6.298686      2.013999      6.740688
  H      -5.696621      1.704125      5.115300
  H      -5.394979     -2.585178      6.119139
  N      -1.060642      2.547443      3.825804
  N      -0.270767      2.568568      3.031298
88
Coordinates from ORCA-job orca E -6561.078981111556
  N      -1.609580      0.673062      5.619986
  Mo     -2.662358      2.311492      5.274928
  N      -4.199078      2.166965      6.502126
  C      -3.996015      2.501554      7.911003
  C      -2.544871      2.222817      8.274930
  N      -1.644142      2.758531      7.207308
  C      -0.348816      2.024797      7.159588
  C      -0.567667      0.612296      6.615774
  C      -1.438286      4.235769      7.353555
  C      -1.396120      4.870383      5.962371
  N      -2.515740      4.335517      5.206039
  H       0.388103      0.236254      6.201058
  H      -0.850693     -0.088112      7.428849
  H       0.303349      2.590569      6.481359
  H       0.121011      2.004807      8.159117
  H      -1.437932      5.968990      6.047057
  H      -0.446522      4.632316      5.453537
  H      -2.309683      4.629872      7.894835
  H      -0.538983      4.432174      7.962565
  H      -4.638726      1.891610      8.566615
  H      -4.255376      3.562995      8.102911
  H      -2.400126      1.136309      8.314778
  H      -2.265633      2.654498      9.251607
  C      -4.154419     -6.274008      2.476273
  C      -3.342411     -5.072790      2.901199
  O      -2.218744     -5.212559      3.379166
  C      -3.949717     -3.714575      2.750045
  C      -5.147299     -3.488163      2.043305
  C      -5.647267     -2.187479      1.939853
  C      -4.982708     -1.139674      2.551038
  F      -5.528339      0.096543      2.431774
  C      -3.782079     -1.311194      3.298040
  C      -3.097235     -0.263964      3.992681
  O      -3.532425      0.962481      4.007576
  C      -1.892384     -0.525082      4.858805
  C      -3.294688     -2.641502      3.349809
  C      -6.139546     11.673390      1.925808
  C      -5.049303     10.673755      2.239630
  O      -3.892429     10.867770      1.881217
  C      -5.416004      9.436303      3.001647
  C      -6.718786      9.201482      3.476294
  C      -7.008660      8.042097      4.187414
  C      -5.992713      7.121184      4.420949
  F      -6.329282      6.008247      5.120555
  C      -4.678040      7.301558      3.960413
  C      -3.521315      6.350885      4.150300
  O      -2.466244      6.561627      3.568039
  C      -3.685386      5.154190      5.091423
  C      -4.425302      8.482667      3.248979
  C      -7.762985     -5.396090      4.145862
  C      -6.830486     -4.485105      4.914817
  O      -5.827706     -4.932282      5.466740
  C      -7.168749     -3.031572      4.993190
  C      -8.324212     -2.498002      4.393904
  C      -8.599370     -1.137817      4.478312
  C      -7.705973     -0.311930      5.150224
  F      -8.019673      1.006063      5.223379
  C      -6.534769     -0.790890      5.758612
  C      -5.506217      0.054283      6.455682
  O      -4.679164     -0.477079      7.188471
  C      -5.464585      1.559617      6.174809
  C      -6.300675     -2.170031      5.670178
  H      -3.543097     -7.176595      2.581289
  H      -5.044388     -6.358782      3.118713
  H      -4.504678     -6.181848      1.437927
  H      -5.680315     -4.307184      1.562602
  H      -6.566746     -1.972160      1.394348
  H      -1.011217     -0.813012      4.245499
  H      -2.093279     -1.388707      5.525078
  H      -2.370771     -2.863886      3.883688
  H      -6.592198     12.062261      2.850863
  H      -6.947808     11.203313      1.345076
  H      -5.710630     12.502569      1.353611
  H      -7.514829      9.923897      3.295942
  H      -8.009802      7.834500      4.565638
  H      -4.046818      5.553186      6.066309
  H      -4.524554      4.545794      4.711402
  H      -3.414163      8.652322      2.876208
  H      -8.774543     -5.375644      4.579968
  H      -7.374960     -6.419545      4.183048
  H      -7.854070     -5.073684      3.097698
  H      -9.018120     -3.143656      3.855904
  H      -9.494157     -0.703365      4.032309
  H      -6.300804      2.025924      6.733282
  H      -5.694472      1.714616      5.110758
  H      -5.400012     -2.575559      6.132447
  N      -1.051447      2.535724      3.831745
  N      -0.260298      2.548428      3.037907
88
Coordinates from ORCA-job orca E -6561.079058110996
  N      -1.611870      0.663115      5.633277
  Mo     -2.650832      2.308749      5.278966
  N      -4.197134      2.186872      6.496419
  C      -3.998070      2.524823      7.904476
  C      -2.552129      2.230735      8.278474
  N      -1.639812      2.753727      7.214413
  C      -0.350968      2.008934      7.178541
  C      -0.577929      0.596283      6.636976
  C      -1.420762      4.229438      7.356236
  C      -1.367774      4.859100      5.962944
  N      -2.488493      4.331882      5.200218
  H       0.378224      0.211256      6.231362
  H      -0.871924     -0.099837      7.449890
  H       0.311566      2.565560      6.502625
  H       0.113330      1.987699      8.180566
  H      -1.398601      5.957961      6.044545
  H      -0.418214      4.610332      5.459146
  H      -2.288738      4.634888      7.894742
  H      -0.520929      4.421023      7.965913
  H      -4.652055      1.927552      8.560796
  H      -4.244502      3.590560      8.090986
  H      -2.419875      1.142781      8.323109
  H      -2.276135      2.662197      9.256191
  C      -4.175046     -6.267441      2.443455
  C      -3.369395     -5.075491      2.906841
  O      -2.263137     -5.228437      3.420243
  C      -3.961922     -3.711805      2.747445
  C      -5.147270     -3.475340      2.023491
  C      -5.635765     -2.170414      1.916273
  C      -4.971181     -1.128977      2.537818
  F      -5.506629      0.111470      2.413212
  C      -3.780595     -1.310026      3.298692
  C      -3.094748     -0.265910      3.998541
  O      -3.523640      0.962015      4.010636
  C      -1.895732     -0.533764      4.870594
  C      -3.305807     -2.644266      3.356389
  C      -6.199016     11.615311      1.879705
  C      -5.097852     10.625942      2.187618
  O      -3.953387     10.809572      1.786316
  C      -5.438435      9.410958      2.996402
  C      -6.725634      9.187581      3.516474
  C      -6.990705      8.048869      4.269160
  C      -5.966335      7.136355      4.498732
  F      -6.280982      6.042963      5.237471
  C      -4.665136      7.307065      3.996045
  C      -3.500128      6.367034      4.180348
  O      -2.450489      6.585549      3.589644
  C      -3.656878      5.155905      5.102066
  C      -4.437585      8.467576      3.242987
  C      -7.750049     -5.384961      4.152739
  C      -6.826293     -4.468709      4.926309
  O      -5.825452     -4.910246      5.485766
  C      -7.164863     -3.014755      4.990361
  C      -8.313284     -2.482835      4.376301
  C      -8.585614     -1.121644      4.447129
  C      -7.697407     -0.291378      5.121031
  F      -8.010471      1.027173      5.179565
  C      -6.533480     -0.768416      5.744061
  C      -5.505365      0.077574      6.442253
  O      -4.677937     -0.453419      7.174644
  C      -5.462892      1.583896      6.163709
  C      -6.301550     -2.148669      5.668323
  H      -3.574978     -7.175649      2.563736
  H      -5.087899     -6.350090      3.052957
  H      -4.486549     -6.165225      1.393805
  H      -5.679763     -4.289851      1.534701
  H      -6.546107     -1.946251      1.359071
  H      -1.013694     -0.826586      4.260595
  H      -2.103073     -1.397361      5.534864
  H      -2.390710     -2.874190      3.902191
  H      -6.622654     12.029997      2.807352
  H      -7.024348     11.128600      1.337891
  H      -5.789653     12.428302      1.271060
  H      -7.528816      9.902741      3.338343
  H      -7.979666      7.850719      4.682990
  H      -4.018223      5.534070      6.084544
  H      -4.497770      4.556761      4.709184
  H      -3.437872      8.629374      2.837490
  H      -8.767262     -5.361298      4.573138
  H      -7.362924     -6.408331      4.200818
  H      -7.826990     -5.069073      3.101355
  H      -9.003706     -3.131021      3.836681
  H      -9.474981     -0.688896      3.988659
  H      -6.303781      2.050675      6.714392
  H      -5.685909      1.738270      5.097901
  H      -5.405598     -2.551587      6.141883
  N      -1.029251      2.512969      3.847213
  N      -0.235463      2.508117      3.055150
88
Coordinates from ORCA-job orca E -6561.079091212505
  N      -1.616262      0.658702      5.636164
  Mo     -2.647591      2.306612      5.271501
  N      -4.200598      2.200769      6.481362
  C      -4.005948      2.544086      7.888767
  C      -2.563393      2.241933      8.270961
  N      -1.643511      2.755836      7.209123
  C      -0.357667      2.005769      7.182801
  C      -0.587532      0.591628      6.645507
  C      -1.418856      4.231155      7.345281
  C      -1.357487      4.854272      5.949234
  N      -2.477476      4.329358      5.182575
  H       0.369120      0.201024      6.246548
  H      -0.888377     -0.100187      7.459566
  H       0.310593      2.556511      6.507632
  H       0.102190      1.986282      8.186905
  H      -1.382871      5.953735      6.025705
  H      -0.407176      4.598065      5.450815
  H      -2.286277      4.643651      7.879359
  H      -0.519907      4.422542      7.956334
  H      -4.667226      1.955495      8.545649
  H      -4.245100      3.612500      8.069383
  H      -2.438618      1.153279      8.319976
  H      -2.290432      2.675134      9.248802
  C      -4.180890     -6.272172      2.432915
  C      -3.382047     -5.084064      2.919055
  O      -2.286187     -5.242131      3.452653
  C      -3.968211     -3.718424      2.752771
  C      -5.149002     -3.479830      2.022122
  C      -5.633748     -2.173665      1.911393
  C      -4.968643     -1.133225      2.534026
  F      -5.501310      0.108143      2.406318
  C      -3.780951     -1.316043      3.299114
  C      -3.094487     -0.271210      3.997740
  O      -3.520692      0.957210      4.005745
  C      -1.898472     -0.539308      4.874315
  C      -3.311432     -2.651609      3.362716
  C      -6.211738     11.615138      1.892198
  C      -5.109476     10.623343      2.188686
  O      -3.968551     10.804955      1.776584
  C      -5.443380      9.411927      3.005802
  C      -6.726575      9.189970      3.536163
  C      -6.984965      8.053936      4.295055
  C      -5.958716      7.142400      4.520621
  F      -6.269389      6.051344      5.264023
  C      -4.660351      7.312671      4.009392
  C      -3.491387      6.377079      4.190663
  O      -2.436105      6.613972      3.616927
  C      -3.646577      5.154250      5.095991
  C      -4.439904      8.470752      3.250222
  C      -7.744164     -5.394245      4.181482
  C      -6.815236     -4.468355      4.937429
  O      -5.819941     -4.905028      5.509947
  C      -7.154846     -3.013960      4.987161
  C      -8.300294     -2.486958      4.363233
  C      -8.573002     -1.125327      4.421745
  C      -7.688997     -0.289024      5.094218
  F      -8.003129      1.029443      5.140056
  C      -6.529005     -0.761155      5.727878
  C      -5.504658      0.089127      6.427040
  O      -4.677383     -0.438534      7.162051
  C      -5.464780      1.595688      6.146315
  C      -6.295937     -2.141925      5.663157
  H      -3.587301     -7.183014      2.565073
  H      -5.108282     -6.353272      3.020255
  H      -4.466529     -6.165743      1.376323
  H      -5.681083     -4.293685      1.531686
  H      -6.541013     -1.947439      1.349912
  H      -1.015287     -0.834629      4.267141
  H      -2.108702     -1.401643      5.539263
  H      -2.400429     -2.883534      3.914598
  H      -6.623965     12.031081      2.824492
  H      -7.043818     11.130017      1.359260
  H      -5.807248     12.427096      1.278853
  H      -7.531715      9.903659      3.360605
  H      -7.970882      7.856798      4.716745
  H      -4.009158      5.515663      6.083956
  H      -4.487113      4.561263      4.692493
  H      -3.442747      8.632383      2.838296
  H      -8.761946     -5.356154      4.599514
  H      -7.363488     -6.418927      4.249899
  H      -7.816797     -5.098228      3.123993
  H      -8.988076     -3.139509      3.825287
  H      -9.459863     -0.696460      3.954694
  H      -6.309354      2.061825      6.691635
  H      -5.683330      1.746342      5.078924
  H      -5.402541     -2.540458      6.145252
  N      -1.019739      2.498002      3.846793
  N      -0.223989      2.481984      3.057758
88
Coordinates from ORCA-job orca E -6561.079125608278
  N      -1.617169      0.656498      5.637493
  Mo     -2.642818      2.305977      5.266398
  N      -4.200613      2.209393      6.470383
  C      -4.009310      2.555359      7.877777
  C      -2.569293      2.247132      8.265441
  N      -1.644085      2.756435      7.206230
  C      -0.359928      2.003434      7.185548
  C      -0.590857      0.589048      6.649452
  C      -1.416489      4.231432      7.340178
  C      -1.348601      4.851017      5.942854
  N      -2.468318      4.328753      5.173719
  H       0.365806      0.196084      6.253014
  H      -0.895207     -0.101155      7.463472
  H       0.311649      2.552101      6.512053
  H       0.095957      1.984088      8.191454
  H      -1.370099      5.950856      6.015951
  H      -0.398019      4.589213      5.448288
  H      -2.284364      4.647279      7.870805
  H      -0.518804      4.422065      7.953318
  H      -4.675796      1.971746      8.533770
  H      -4.243619      3.625249      8.054894
  H      -2.449626      1.157964      8.315070
  H      -2.297860      2.679995      9.243862
  C      -4.182552     -6.273464      2.426462
  C      -3.387242     -5.087634      2.924567
  O      -2.297200     -5.248432      3.468799
  C      -3.969756     -3.720898      2.754400
  C      -5.148233     -3.481062      2.020451
  C      -5.630859     -2.174282      1.907441
  C      -4.965213     -1.134272      2.530295
  F      -5.495821      0.107711      2.400700
  C      -3.779160     -1.318207      3.297778
  C      -3.092212     -0.273534      3.995607
  O      -3.516061      0.955719      4.001216
  C      -1.898220     -0.541867      4.875410
  C      -3.312540     -2.654610      3.364854
  C      -6.222478     11.613053      1.903590
  C      -5.117306     10.623458      2.197033
  O      -3.978055     10.806958      1.781412
  C      -5.447505      9.409918      3.012664
  C      -6.730828      9.181867      3.540224
  C      -6.985563      8.043367      4.296630
  C      -5.956023      7.135489      4.522279
  F      -6.263808      6.041767      5.262973
  C      -4.657181      7.312548      4.015101
  C      -3.483346      6.383251      4.199615
  O      -2.425569      6.629853      3.635057
  C      -3.638406      5.153549      5.095618
  C      -4.440559      8.472965      3.258458
  C      -7.747619     -5.395123      4.199709
  C      -6.819164     -4.466494      4.952803
  O      -5.821398     -4.900104      5.523060
  C      -7.155493     -3.010876      4.991614
  C      -8.298234     -2.485410      4.361307
  C      -8.568280     -1.122844      4.410843
  C      -7.684380     -0.284204      5.080787
  F      -7.994921      1.035283      5.116793
  C      -6.527346     -0.754967      5.720653
  C      -5.504359      0.097082      6.419315
  O      -4.678972     -0.428588      7.157858
  C      -5.463801      1.602796      6.134050
  C      -6.296688     -2.136550      5.664196
  H      -3.594145     -7.186207      2.568105
  H      -5.119594     -6.351719      2.998504
  H      -4.450662     -6.165753      1.365397
  H      -5.680133     -4.294411      1.528989
  H      -6.536503     -1.947167      1.343770
  H      -1.013705     -0.837950      4.270597
  H      -2.110558     -1.403321      5.540746
  H      -2.404304     -2.887994      3.920611
  H      -6.633477     12.027004      2.837253
  H      -7.054359     11.126470      1.371769
  H      -5.821126     12.426548      1.290267
  H      -7.538708      9.892259      3.364254
  H      -7.971380      7.841317      4.716145
  H      -3.999460      5.506083      6.087342
  H      -4.479467      4.564095      4.688478
  H      -3.443016      8.639780      2.849484
  H      -8.766288     -5.353292      4.614947
  H      -7.368523     -6.419926      4.274604
  H      -7.816694     -5.104563      3.140448
  H      -8.985975     -3.139769      3.825561
  H      -9.452782     -0.694958      3.938523
  H      -6.309647      2.070347      6.676068
  H      -5.679345      1.749524      5.065494
  H      -5.405431     -2.533730      6.151269
  N      -1.011040      2.491268      3.846611
  N      -0.213217      2.469614      3.059289
88
Coordinates from ORCA-job orca E -6561.079161107558
  N      -1.621657      0.651370      5.643381
  Mo     -2.635756      2.303723      5.258948
  N      -4.202492      2.224962      6.452126
  C      -4.016930      2.576417      7.859376
  C      -2.581997      2.256969      8.257018
  N      -1.646937      2.757453      7.202492
  C      -0.365971      1.998962      7.192419
  C      -0.598895      0.584073      6.659198
  C      -1.413635      4.232034      7.331363
  C      -1.332993      4.843705      5.931275
  N      -2.452658      4.326735      5.158107
  H       0.357505      0.187231      6.266267
  H      -0.908639     -0.103159      7.473504
  H       0.311459      2.544150      6.522131
  H       0.082074      1.980492      8.201846
  H      -1.345761      5.944093      5.996714
  H      -0.382391      4.569548      5.444221
  H      -2.282723      4.653876      7.854998
  H      -0.518828      4.420917      7.949252
  H      -4.693059      2.002199      8.513614
  H      -4.242235      3.649063      8.029179
  H      -2.471680      1.166896      8.307323
  H      -2.312304      2.689188      9.236211
  C      -4.181973     -6.276434      2.409868
  C      -3.394506     -5.094449      2.929996
  O      -2.315401     -5.259696      3.493834
  C      -3.973275     -3.726403      2.757695
  C      -5.147433     -3.484274      2.017575
  C      -5.626822     -2.176633      1.901272
  C      -4.961250     -1.137518      2.525836
  F      -5.487173      0.105850      2.391772
  C      -3.778867     -1.323483      3.298815
  C      -3.090998     -0.279517      3.995331
  O      -3.510160      0.951828      3.995654
  C      -1.900945     -0.547936      4.881267
  C      -3.316500     -2.661384      3.370875
  C      -6.238046     11.610230      1.921829
  C      -5.129878     10.620508      2.203915
  O      -3.994896     10.804001      1.777239
  C      -5.452815      9.405590      3.020630
  C      -6.734407      9.171350      3.549909
  C      -6.982570      8.030637      4.305160
  C      -5.948483      7.127056      4.527742
  F      -6.249562      6.031647      5.268988
  C      -4.651403      7.310911      4.020005
  C      -3.471468      6.387934      4.204348
  O      -2.413277      6.644771      3.646510
  C      -3.624574      5.151179      5.091683
  C      -4.441376      8.473436      3.265046
  C      -7.740301     -5.393112      4.218776
  C      -6.813605     -4.458262      4.965998
  O      -5.810331     -4.885116      5.531345
  C      -7.153745     -3.003124      4.998206
  C      -8.297673     -2.483374      4.365213
  C      -8.570219     -1.120946      4.407770
  C      -7.687126     -0.277289      5.072730
  F      -7.999442      1.041786      5.102129
  C      -6.529314     -0.742801      5.715164
  C      -5.507467      0.113659      6.409526
  O      -4.687394     -0.406967      7.157404
  C      -5.464357      1.616819      6.113380
  C      -6.297152     -2.124385      5.666437
  H      -3.602754     -7.192127      2.568727
  H      -5.137084     -6.350800      2.951363
  H      -4.416326     -6.165985      1.341053
  H      -5.678013     -4.296384      1.522697
  H      -6.529164     -1.948048      1.333094
  H      -1.013383     -0.845200      4.281635
  H      -2.117292     -1.407336      5.547810
  H      -2.412452     -2.897262      3.932224
  H      -6.640881     12.021910      2.859919
  H      -7.074104     11.124219      1.396286
  H      -5.842379     12.425011      1.306653
  H      -7.545727      9.878229      3.376435
  H      -7.966569      7.823639      4.726308
  H      -3.980919      5.495611      6.088194
  H      -4.467233      4.565125      4.684684
  H      -3.444964      8.645365      2.855302
  H      -8.759120     -5.350692      4.633169
  H      -7.358856     -6.416514      4.300028
  H      -7.808903     -5.108811      3.157787
  H      -8.984023     -3.141624      3.832663
  H      -9.455282     -0.696971      3.933193
  H      -6.311751      2.089044      6.649021
  H      -5.673897      1.755592      5.042816
  H      -5.404619     -2.517043      6.154731
  N      -0.996189      2.476646      3.848978
  N      -0.194785      2.444137      3.064961
88
Coordinates from ORCA-job orca E -6561.079180147030
  N      -1.629190      0.647580      5.646569
  Mo     -2.634637      2.301790      5.252192
  N      -4.207226      2.236233      6.438397
  C      -4.025365      2.592616      7.845222
  C      -2.594392      2.265149      8.250187
  N      -1.652331      2.758320      7.198543
  C      -0.373994      1.995354      7.196131
  C      -0.609254      0.580042      6.665499
  C      -1.413770      4.232516      7.323377
  C      -1.324188      4.837869      5.921071
  N      -2.444265      4.325088      5.145343
  H       0.346790      0.179626      6.275449
  H      -0.923421     -0.104540      7.480261
  H       0.307780      2.537299      6.527665
  H       0.068894      1.977765      8.207862
  H      -1.329107      5.938595      5.980559
  H      -0.374089      4.553483      5.439152
  H      -2.283263      4.659446      7.842101
  H      -0.520885      4.419788      7.944547
  H      -4.708437      2.025813      8.498573
  H      -4.243974      3.667492      8.008766
  H      -2.491305      1.174443      8.301933
  H      -2.325641      2.697512      9.229598
  C      -4.179379     -6.279167      2.396303
  C      -3.399601     -5.099365      2.932930
  O      -2.323813     -5.266098      3.502517
  C      -3.977232     -3.731049      2.759622
  C      -5.149780     -3.488730      2.017025
  C      -5.628884     -2.181078      1.899668
  C      -4.963760     -1.141872      2.524482
  F      -5.489214      0.101620      2.389685
  C      -3.782339     -1.327888      3.299203
  C      -3.094050     -0.283951      3.994550
  O      -3.510376      0.948819      3.990762
  C      -1.906799     -0.552430      4.884397
  C      -3.320983     -2.666172      3.373438
  C      -6.242279     11.613981      1.934669
  C      -5.134015     10.621764      2.207691
  O      -4.002418     10.802082      1.770943
  C      -5.453056      9.407684      3.027245
  C      -6.732704      9.172970      3.561136
  C      -6.977419      8.032647      4.318021
  C      -5.941731      7.130230      4.538121
  F      -6.239636      6.035591      5.281991
  C      -4.646651      7.314537      4.025811
  C      -3.464654      6.392409      4.206058
  O      -2.406772      6.654681      3.650718
  C      -3.616959      5.149985      5.085805
  C      -4.440216      8.476532      3.269137
  C      -7.728255     -5.397967      4.237438
  C      -6.803836     -4.457272      4.980055
  O      -5.799526     -4.878843      5.547399
  C      -7.146686     -3.002360      5.003978
  C      -8.289605     -2.488046      4.364833
  C      -8.564703     -1.125858      4.399638
  C      -7.685150     -0.277427      5.063173
  F      -7.999581      1.041333      5.085442
  C      -6.528675     -0.737523      5.711773
  C      -5.511687      0.124398      6.405998
  O      -4.695275     -0.390675      7.161778
  C      -5.468053      1.625356      6.099567
  C      -6.293687     -2.118944      5.670312
  H      -3.604181     -7.195913      2.563387
  H      -5.145540     -6.354618      2.917484
  H      -4.392207     -6.164589      1.323281
  H      -5.679737     -4.300714      1.521252
  H      -6.530688     -1.952719      1.330545
  H      -1.016959     -0.849894      4.288349
  H      -2.125596     -1.410685      5.551537
  H      -2.418257     -2.902523      3.936724
  H      -6.637141     12.025575      2.876163
  H      -7.083207     11.130063      1.415004
  H      -5.849539     12.428352      1.317089
  H      -7.545185      9.879114      3.390143
  H      -7.959768      7.825219      4.742807
  H      -3.970826      5.489720      6.084924
  H      -4.460546      4.566215      4.678514
  H      -3.445291      8.648842      2.855849
  H      -8.748219     -5.353123      4.648646
  H      -7.346091     -6.420410      4.327016
  H      -7.793873     -5.121134      3.174281
  H      -8.973127     -3.150180      3.833506
  H      -9.449059     -0.705806      3.920284
  H      -6.316452      2.100901      6.630701
  H      -5.674373      1.757084      5.027565
  H      -5.402242     -2.507529      6.163822
  N      -0.990358      2.465950      3.848607
  N      -0.186189      2.426345      3.067777
88
Coordinates from ORCA-job orca E -6561.079195560577
  N      -1.644107      0.641250      5.652543
  Mo     -2.637335      2.298053      5.245253
  N      -4.216006      2.250908      6.424752
  C      -4.036937      2.615645      7.830234
  C      -2.611129      2.277703      8.243715
  N      -1.660856      2.759154      7.194020
  C      -0.386873      1.988882      7.200993
  C      -0.627529      0.572855      6.675174
  C      -1.413144      4.232682      7.311970
  C      -1.313222      4.828433      5.906200
  N      -2.435153      4.321728      5.128857
  H       0.327357      0.166168      6.288881
  H      -0.947777     -0.107123      7.491346
  H       0.300699      2.524882      6.533692
  H       0.050641      1.972951      8.215108
  H      -1.305662      5.929499      5.957174
  H      -0.364999      4.528800      5.429910
  H      -2.281856      4.667848      7.825106
  H      -0.521914      4.417250      7.936323
  H      -4.728619      2.060093      8.483994
  H      -4.245972      3.693784      7.984040
  H      -2.518102      1.186261      8.299150
  H      -2.342121      2.711525      9.222437
  C      -4.175082     -6.282424      2.373602
  C      -3.404032     -5.104314      2.926424
  O      -2.335939     -5.272955      3.509840
  C      -3.983275     -3.736388      2.756386
  C      -5.153588     -3.493827      2.010367
  C      -5.634000     -2.186470      1.894545
  C      -4.971616     -1.147733      2.522793
  F      -5.498049      0.095585      2.389268
  C      -3.791785     -1.333798      3.300279
  C      -3.103861     -0.290325      3.996062
  O      -3.516764      0.944381      3.987368
  C      -1.920201     -0.559562      4.890269
  C      -3.329969     -2.672189      3.374329
  C      -6.244237     11.620176      1.949576
  C      -5.136990     10.623311      2.209432
  O      -4.009161     10.800277      1.761714
  C      -5.451179      9.410749      3.033082
  C      -6.727865      9.176646      3.574305
  C      -6.968583      8.037487      4.334082
  C      -5.931309      7.135969      4.550646
  F      -6.225278      6.042739      5.298358
  C      -4.639171      7.319627      4.030973
  C      -3.455929      6.396594      4.203954
  O      -2.399135      6.663590      3.649169
  C      -3.607387      5.148725      5.075920
  C      -4.436925      8.480079      3.270877
  C      -7.699283     -5.404084      4.256881
  C      -6.781743     -4.454659      4.996893
  O      -5.777208     -4.867934      5.569793
  C      -7.132799     -3.001355      5.013867
  C      -8.275405     -2.495808      4.367536
  C      -8.557739     -1.134883      4.395351
  C      -7.685618     -0.279465      5.059515
  F      -8.006442      1.038003      5.075503
  C      -6.529951     -0.730740      5.715386
  C      -5.521781      0.139841      6.411090
  O      -4.709486     -0.367031      7.176840
  C      -5.476665      1.637224      6.088526
  C      -6.287196     -2.110994      5.680428
  H      -3.606575     -7.200584      2.555144
  H      -5.155749     -6.356277      2.866954
  H      -4.358510     -6.166586      1.295088
  H      -5.681381     -4.305258      1.511355
  H      -6.534979     -1.958329      1.323969
  H      -1.027558     -0.857088      4.298549
  H      -2.141900     -1.416781      5.557715
  H      -2.428135     -2.908827      3.938981
  H      -6.629317     12.030034      2.895894
  H      -7.091502     11.140762      1.435996
  H      -5.854213     12.434946      1.330780
  H      -7.541521      9.882296      3.406559
  H      -7.948688      7.830352      4.764215
  H      -3.957926      5.486234      6.077071
  H      -4.452959      4.567471      4.669861
  H      -3.444342      8.651746      2.851701
  H      -8.721365     -5.360662      4.662940
  H      -7.312774     -6.424128      4.354895
  H      -7.761109     -5.134391      3.191648
  H      -8.952993     -3.163686      3.835800
  H      -9.442160     -0.721336      3.910446
  H      -6.325225      2.118604      6.614173
  H      -5.680493      1.758731      5.014931
  H      -5.396356     -2.493083      6.180062
  N      -0.988076      2.449115      3.848645
  N      -0.180305      2.400152      3.072094
88
Coordinates from ORCA-job orca E -6561.079204560777
  N      -1.648800      0.640291      5.654956
  Mo     -2.640509      2.297107      5.245980
  N      -4.218905      2.251181      6.426527
  C      -4.039127      2.618530      7.831298
  C      -2.613559      2.280625      8.245202
  N      -1.663087      2.759635      7.194452
  C      -0.390045      1.987749      7.202426
  C      -0.632633      0.571490      6.678002
  C      -1.412999      4.233039      7.310682
  C      -1.313086      4.826980      5.904132
  N      -2.435999      4.321089      5.127970
  H       0.321811      0.163104      6.292358
  H      -0.953802     -0.107265      7.494838
  H       0.298629      2.521858      6.534708
  H       0.047558      1.972346      8.216506
  H      -1.302623      5.928095      5.953763
  H      -0.365807      4.524474      5.427551
  H      -2.280828      4.670084      7.823820
  H      -0.521429      4.416978      7.934699
  H      -4.731115      2.064923      8.486358
  H      -4.247475      3.697235      7.982598
  H      -2.521248      1.189207      8.302725
  H      -2.343907      2.715869      9.223105
  C      -4.171570     -6.282222      2.365317
  C      -3.404152     -5.104268      2.923269
  O      -2.333145     -5.272106      3.501795
  C      -3.983999     -3.736553      2.754064
  C      -5.153008     -3.493981      2.006030
  C      -5.633825     -2.186681      1.890799
  C      -4.973312     -1.148270      2.521402
  F      -5.500268      0.094966      2.388135
  C      -3.794587     -1.334220      3.300562
  C      -3.107772     -0.290925      3.998037
  O      -3.520896      0.943920      3.988848
  C      -1.924878     -0.560640      4.892667
  C      -3.332100     -2.672483      3.373744
  C      -6.240299     11.623437      1.949981
  C      -5.133585     10.625950      2.209298
  O      -4.005823     10.802367      1.761008
  C      -5.448248      9.412708      3.031629
  C      -6.724474      9.179474      3.574110
  C      -6.965881      8.040114      4.333334
  C      -5.929337      7.137353      4.548138
  F      -6.223504      6.043850      5.295310
  C      -4.637627      7.320033      4.026890
  C      -3.456041      6.394414      4.196632
  O      -2.400788      6.658026      3.637037
  C      -3.606860      5.149454      5.072361
  C      -4.434635      8.480536      3.267074
  C      -7.690571     -5.405471      4.255285
  C      -6.774382     -4.454776      4.995354
  O      -5.768843     -4.866524      5.567600
  C      -7.130176     -3.002747      5.017234
  C      -8.275704     -2.498938      4.375002
  C      -8.561810     -1.138874      4.406427
  C      -7.690389     -0.282630      5.070250
  F      -8.014780      1.033991      5.090242
  C      -6.531949     -0.732141      5.722258
  C      -5.524190      0.140134      6.416509
  O      -4.713756     -0.364650      7.185550
  C      -5.479965      1.637192      6.092019
  C      -6.285380     -2.111507      5.684122
  H      -3.601909     -7.199821      2.546112
  H      -5.154357     -6.359547      2.853849
  H      -4.350676     -6.163743      1.286241
  H      -5.679793     -4.305313      1.505763
  H      -6.533987     -1.958519      1.318900
  H      -1.031750     -0.858019      4.301570
  H      -2.146853     -1.418117      5.559705
  H      -2.430382     -2.908833      3.938725
  H      -6.626345     12.032091      2.896441
  H      -7.087328     11.145023      1.434993
  H      -5.849521     12.438892      1.332548
  H      -7.537606      9.886066      3.407507
  H      -7.945849      7.833646      4.764118
  H      -3.956410      5.492548      6.071955
  H      -4.453498      4.567145      4.669545
  H      -3.442521      8.651300      2.846527
  H      -8.711656     -5.366998      4.664441
  H      -7.299878     -6.424311      4.349153
  H      -7.756873     -5.132924      3.191055
  H      -8.952592     -3.167595      3.843317
  H      -9.448643     -0.726749      3.924700
  H      -6.328203      2.119146      6.617732
  H      -5.684865      1.757887      5.018557
  H      -5.392225     -2.492455      6.180462
  N      -0.991423      2.446420      3.849566
  N      -0.182716      2.397570      3.074104
88
Coordinates from ORCA-job orca E -6561.079210402841
  N      -1.651729      0.640350      5.654738
  Mo     -2.644039      2.296721      5.245541
  N      -4.221184      2.249970      6.428235
  C      -4.040346      2.619538      7.832181
  C      -2.614257      2.282999      8.245541
  N      -1.664653      2.760597      7.193362
  C      -0.392101      1.987959      7.201340
  C      -0.635945      0.571324      6.678094
  C      -1.413539      4.233895      7.308515
  C      -1.315579      4.827316      5.901601
  N      -2.439328      4.320876      5.127223
  H       0.318308      0.161679      6.293277
  H      -0.957743     -0.106447      7.495530
  H       0.296992      2.520453      6.532697
  H       0.046530      1.973183      8.214981
  H      -1.304787      5.928469      5.951227
  H      -0.368828      4.524880      5.423765
  H      -2.280298      4.672007      7.822683
  H      -0.520978      4.417899      7.931077
  H      -4.731517      2.066914      8.488992
  H      -4.248966      3.698470      7.982024
  H      -2.521344      1.191737      8.305474
  H      -2.344473      2.720036      9.222608
  C      -4.170692     -6.283113      2.365011
  C      -3.402973     -5.104200      2.920503
  O      -2.331317     -5.271227      3.498205
  C      -3.984091     -3.736970      2.752091
  C      -5.153552     -3.495231      2.004505
  C      -5.635570     -2.188233      1.890255
  C      -4.975892     -1.149592      2.521352
  F      -5.504603      0.093057      2.389254
  C      -3.796718     -1.334731      3.299895
  C      -3.110838     -0.291028      3.998223
  O      -3.524739      0.943422      3.988985
  C      -1.928016     -0.560702      4.892684
  C      -3.333062     -2.672524      3.372139
  C      -6.234202     11.629453      1.952275
  C      -5.128626     10.630940      2.212314
  O      -3.999855     10.807454      1.766447
  C      -5.445313      9.416904      3.032641
  C      -6.721699      9.185156      3.575165
  C      -6.964965      8.045322      4.333087
  C      -5.930100      7.140232      4.546213
  F      -6.226159      6.046294      5.291759
  C      -4.638036      7.321436      4.024810
  C      -3.458222      6.393674      4.193027
  O      -2.403472      6.654657      3.630821
  C      -3.608922      5.150335      5.070560
  C      -4.433120      8.482599      3.266472
  C      -7.685948     -5.410054      4.257842
  C      -6.770850     -4.458474      4.998155
  O      -5.766299     -4.869539      5.572577
  C      -7.126970     -3.006560      5.018169
  C      -8.271954     -2.503419      4.374531
  C      -8.558933     -1.143504      4.405299
  C      -7.688831     -0.286601      5.069958
  F      -8.013981      1.029835      5.089381
  C      -6.530997     -0.735382      5.723456
  C      -5.524875      0.137878      6.418999
  O      -4.714435     -0.366155      7.188544
  C      -5.482406      1.635409      6.095409
  C      -6.283280     -2.114505      5.685851
  H      -3.600983     -7.200431      2.547204
  H      -5.153577     -6.359590      2.853516
  H      -4.349604     -6.166809      1.285600
  H      -5.679773     -4.306948      1.504216
  H      -6.535978     -1.960489      1.318509
  H      -1.035181     -0.858313      4.301196
  H      -2.149684     -1.418456      5.559478
  H      -2.430838     -2.908019      3.936715
  H      -6.622520     12.036646      2.898463
  H      -7.080226     11.152383      1.434293
  H      -5.841598     12.445850      1.337212
  H      -7.533642      9.893396      3.409485
  H      -7.945224      7.840120      4.763878
  H      -3.958002      5.495670      6.069586
  H      -4.456277      4.568168      4.668545
  H      -3.440854      8.652265      2.845866
  H      -8.706935     -5.373001      4.667506
  H      -7.294031     -6.428493      4.351110
  H      -7.753278     -5.137143      3.193748
  H      -8.947984     -3.172720      3.842453
  H      -9.445557     -0.732075      3.922530
  H      -6.330650      2.116365      6.621944
  H      -5.688932      1.756744      5.022243
  H      -5.390687     -2.495076      6.183496
  N      -0.996125      2.445610      3.848067
  N      -0.186893      2.397933      3.073138
88
Coordinates from ORCA-job orca E -6561.079215982503
  N      -1.658885      0.638765      5.656641
  Mo     -2.648931      2.295016      5.242975
  N      -4.226371      2.252362      6.426238
  C      -4.045169      2.627679      7.828469
  C      -2.619813      2.290237      8.243823
  N      -1.668968      2.762674      7.190527
  C      -0.398306      1.987233      7.201587
  C      -0.645009      0.569672      6.681788
  C      -1.414535      4.235608      7.301993
  C      -1.316202      4.825481      5.893571
  N      -2.441298      4.319481      5.121068
  H       0.308829      0.156484      6.299755
  H      -0.969700     -0.105147      7.500528
  H       0.292952      2.515793      6.531988
  H       0.039991      1.974198      8.215390
  H      -1.302537      5.926748      5.940812
  H      -0.370357      4.519760      5.416010
  H      -2.279769      4.677246      7.815813
  H      -0.521124      4.419382      7.923383
  H      -4.737710      2.079864      8.487915
  H      -4.251316      3.707758      7.973480
  H      -2.528506      1.199074      8.308225
  H      -2.350316      2.730358      9.219597
  C      -4.166876     -6.284924      2.355532
  C      -3.403038     -5.106311      2.917169
  O      -2.334304     -5.273728      3.500216
  C      -3.984552     -3.739383      2.748671
  C      -5.152012     -3.498057      1.997842
  C      -5.634652     -2.191248      1.883482
  C      -4.977407     -1.152685      2.517271
  F      -5.506853      0.089598      2.384525
  C      -3.800035     -1.337362      3.298529
  C      -3.116198     -0.293256      3.998611
  O      -3.530486      0.940944      3.988034
  C      -1.934755     -0.562678      4.894828
  C      -3.335938     -2.674882      3.371266
  C      -6.226200     11.639900      1.961478
  C      -5.122021     10.639396      2.219651
  O      -3.992690     10.815940      1.775118
  C      -5.440609      9.423420      3.036323
  C      -6.716993      9.192564      3.578965
  C      -6.962060      8.051010      4.333724
  C      -5.928962      7.143033      4.543278
  F      -6.226826      6.047338      5.285224
  C      -4.636774      7.323352      4.021590
  C      -3.458682      6.393102      4.186884
  O      -2.404572      6.652139      3.622320
  C      -3.609148      5.150897      5.065605
  C      -4.429976      8.486398      3.266706
  C      -7.675680     -5.417560      4.269755
  C      -6.761526     -4.462157      5.006257
  O      -5.754990     -4.869420      5.579750
  C      -7.121173     -3.011083      5.023659
  C      -8.267781     -2.511667      4.380187
  C      -8.558550     -1.152489      4.409563
  C      -7.690422     -0.292471      5.072805
  F      -8.019249      1.022965      5.091389
  C      -6.531168     -0.737555      5.726275
  C      -5.527660      0.139087      6.421594
  O      -4.715874     -0.362334      7.191365
  C      -5.487459      1.636375      6.095719
  C      -6.279485     -2.115904      5.689999
  H      -3.600717     -7.202864      2.545520
  H      -5.156039     -6.359342      2.831380
  H      -4.331974     -6.170123      1.273642
  H      -5.675996     -4.309914      1.495396
  H      -6.533362     -1.963514      1.309042
  H      -1.041418     -0.860904      4.304335
  H      -2.157022     -1.420383      5.561477
  H      -2.435065     -2.909882      3.938215
  H      -6.616370     12.043807      2.908306
  H      -7.071513     11.165505      1.439809
  H      -5.831771     12.458332      1.350290
  H      -7.527610      9.902911      3.415712
  H      -7.942462      7.846575      4.764574
  H      -3.956276      5.497858      6.064864
  H      -4.458289      4.570186      4.664940
  H      -3.437656      8.655473      2.846019
  H      -8.695027     -5.384412      4.683905
  H      -7.279412     -6.434446      4.361546
  H      -7.748991     -5.145046      3.205948
  H      -8.942307     -3.183557      3.849393
  H      -9.446640     -0.744127      3.926874
  H      -6.336028      2.117007      6.621921
  H      -5.695302      1.756201      5.022591
  H      -5.385782     -2.493825      6.187648
  N      -1.000494      2.439112      3.847085
  N      -0.189143      2.390068      3.074401
88
Coordinates from ORCA-job orca E -6561.079219387425
  N      -1.665817      0.637462      5.657838
  Mo     -2.653500      2.293608      5.239726
  N      -4.231421      2.255383      6.423113
  C      -4.049978      2.635525      7.823926
  C      -2.625364      2.296910      8.241100
  N      -1.673206      2.764894      7.187048
  C      -0.404155      1.987046      7.200712
  C      -0.653258      0.568668      6.684231
  C      -1.416022      4.237543      7.294959
  C      -1.316998      4.823856      5.885036
  N      -2.443475      4.318332      5.114360
  H       0.300053      0.152414      6.304270
  H      -0.980344     -0.103419      7.504258
  H       0.288685      2.512435      6.530230
  H       0.033643      1.975644      8.214760
  H      -1.300926      5.925239      5.929584
  H      -0.371955      4.514894      5.408052
  H      -2.280079      4.682173      7.808172
  H      -0.521948      4.421177      7.915456
  H      -4.743929      2.091886      8.485383
  H      -4.253681      3.716567      7.964846
  H      -2.535724      1.205817      8.308849
  H      -2.355994      2.739433      9.215852
  C      -4.164968     -6.287693      2.350027
  C      -3.404959     -5.109201      2.917378
  O      -2.338408     -5.276503      3.504386
  C      -3.987661     -3.742771      2.749348
  C      -5.154886     -3.502469      1.997824
  C      -5.638775     -2.196089      1.883523
  C      -4.982560     -1.156957      2.517562
  F      -5.513315      0.084733      2.384896
  C      -3.805257     -1.340571      3.299148
  C      -3.122297     -0.295754      3.999044
  O      -3.536492      0.938452      3.986896
  C      -1.941580     -0.564452      4.896536
  C      -3.340379     -2.677782      3.372524
  C      -6.217891     11.652296      1.973660
  C      -5.115475     10.648889      2.228193
  O      -3.986074     10.824645      1.783529
  C      -5.436064      9.430741      3.040861
  C      -6.712425      9.200936      3.583964
  C      -6.959349      8.057247      4.334919
  C      -5.928118      7.146163      4.540252
  F      -6.227640      6.048520      5.278537
  C      -4.636102      7.325286      4.017782
  C      -3.459840      6.392004      4.179388
  O      -2.407363      6.647526      3.610326
  C      -3.610192      5.151322      5.060390
  C      -4.427400      8.490491      3.266858
  C      -7.662146     -5.424726      4.277610
  C      -6.750820     -4.466134      5.013439
  O      -5.744194     -4.870175      5.588937
  C      -7.113194     -3.015637      5.027123
  C      -8.259348     -2.519554      4.380334
  C      -8.553060     -1.160909      4.406945
  C      -7.688101     -0.298146      5.070832
  F      -8.019006      1.016714      5.086402
  C      -6.529447     -0.739947      5.727508
  C      -5.529150      0.140174      6.423095
  O      -4.719507     -0.357569      7.197442
  C      -5.491793      1.637015      6.094667
  C      -6.274825     -2.117765      5.693998
  H      -3.602556     -7.206213      2.548159
  H      -5.160288     -6.359819      2.813067
  H      -4.316131     -6.174550      1.265823
  H      -5.677545     -4.314836      1.494799
  H      -6.537353     -1.969038      1.308601
  H      -1.047946     -0.863354      4.306805
  H      -2.164272     -1.421674      5.563659
  H      -2.439864     -2.912015      3.940352
  H      -6.608166     12.053017      2.921780
  H      -7.063558     11.181268      1.449473
  H      -5.821888     12.472559      1.365955
  H      -7.521506      9.913792      3.424086
  H      -7.939779      7.853610      4.766088
  H      -3.954546      5.500299      6.059996
  H      -4.461285      4.571738      4.662369
  H      -3.435120      8.658773      2.845722
  H      -8.681164     -5.394759      4.692899
  H      -7.262564     -6.440312      4.369389
  H      -7.737594     -5.152638      3.213847
  H      -8.931245     -3.193737      3.849097
  H      -9.440832     -0.755153      3.921488
  H      -6.340986      2.117081      6.620398
  H      -5.700480      1.754601      5.021441
  H      -5.381441     -2.493264      6.194035
  N      -1.004589      2.433000      3.845498
  N      -0.191200      2.382516      3.074898
88
Coordinates from ORCA-job orca E -6561.079221272106
  N      -1.668441      0.637227      5.657705
  Mo     -2.656029      2.292816      5.237349
  N      -4.234233      2.255787      6.420714
  C      -4.052839      2.638000      7.820853
  C      -2.628404      2.299629      8.238837
  N      -1.675864      2.766388      7.184616
  C      -0.407065      1.988248      7.199253
  C      -0.656426      0.569355      6.684596
  C      -1.418491      4.239043      7.290868
  C      -1.319578      4.823789      5.880249
  N      -2.446396      4.317663      5.110542
  H       0.296852      0.152189      6.305589
  H      -0.984337     -0.101478      7.505309
  H       0.285865      2.512759      6.528194
  H       0.030536      1.977996      8.213407
  H      -1.303671      5.925244      5.923511
  H      -0.374617      4.514328      5.403536
  H      -2.282343      4.684252      7.803845
  H      -0.524193      4.423098      7.910927
  H      -4.747152      2.095717      8.483048
  H      -4.255967      3.719336      7.960138
  H      -2.538766      1.208636      8.307768
  H      -2.359322      2.743271      9.213175
  C      -4.161568     -6.290461      2.349354
  C      -3.403817     -5.111839      2.919595
  O      -2.338619     -5.278762      3.509044
  C      -3.986526     -3.745614      2.749951
  C      -5.152681     -3.506072      1.996530
  C      -5.636940     -2.200006      1.880763
  C      -4.981970     -1.160254      2.515156
  F      -5.512766      0.081198      2.380931
  C      -3.805712     -1.343057      3.298501
  C      -3.123989     -0.297560      3.998403
  O      -3.538816      0.936449      3.985432
  C      -1.943557     -0.565057      4.896774
  C      -3.340420     -2.680098      3.373387
  C      -6.210340     11.662643      1.983691
  C      -5.109820     10.656285      2.234835
  O      -3.980231     10.831119      1.790361
  C      -5.432633      9.436382      3.043976
  C      -6.709234      9.207794      3.587136
  C      -6.958251      8.062278      4.334627
  C      -5.928852      7.148422      4.536691
  F      -6.230190      6.049198      5.271973
  C      -4.636876      7.326115      4.013815
  C      -3.462507      6.389728      4.172203
  O      -2.411484      6.641596      3.599108
  C      -3.612989      5.150949      5.056309
  C      -4.426070      8.493105      3.266341
  C      -7.658268     -5.428950      4.283088
  C      -6.747475     -4.468696      5.017337
  O      -5.739636     -4.870938      5.591934
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  C      -8.554225     -1.166210      4.409470
  C      -7.689880     -0.301903      5.072187
  F      -8.022552      1.012478      5.087331
  C      -6.530209     -0.741784      5.728453
  C      -5.530714      0.139895      6.423147
  O      -4.719939     -0.356662      7.197048
  C      -5.494197      1.636287      6.093065
  C      -6.274012     -2.119311      5.695773
  H      -3.601951     -7.209334      2.553598
  H      -5.160792     -6.360374      2.804128
  H      -4.303658     -6.179164      1.263704
  H      -5.674153     -4.318935      1.493114
  H      -6.534817     -1.973603      1.304538
  H      -1.049543     -0.863922      4.307604
  H      -2.166220     -1.421928      5.564365
  H      -2.440837     -2.913790      3.942867
  H      -6.599931     12.061080      2.933017
  H      -7.056811     11.194784      1.458000
  H      -5.812845     12.484089      1.378589
  H      -7.516742      9.923016      3.430121
  H      -7.938864      7.859481      4.765736
  H      -3.955972      5.501852      6.055674
  H      -4.464836      4.571231      4.660380
  H      -3.433717      8.660363      2.844951
  H      -8.676153     -5.401441      4.701331
  H      -7.256226     -6.443674      4.373459
  H      -7.737374     -5.156521      3.219721
  H      -8.930121     -3.199933      3.853344
  H      -9.442780     -0.761944      3.924255
  H      -6.343417      2.116177      6.618953
  H      -5.703447      1.752834      5.019873
  H      -5.379854     -2.493393      6.195488
  N      -1.006794      2.430695      3.844268
  N      -0.192185      2.380200      3.074884
88
Coordinates from ORCA-job orca E -6561.079222334489
  N      -1.669915      0.636987      5.657173
  Mo     -2.657580      2.292303      5.235476
  N      -4.236030      2.256585      6.418581
  C      -4.054730      2.639719      7.818397
  C      -2.630402      2.301440      8.236884
  N      -1.677594      2.767499      7.182580
  C      -0.408798      1.989323      7.197550
  C      -0.658305      0.570005      6.684500
  C      -1.420309      4.240192      7.287520
  C      -1.321588      4.823849      5.876399
  N      -2.448398      4.316978      5.107105
  H       0.294971      0.152069      6.306364
  H      -0.986944     -0.099678      7.505864
  H       0.283696      2.513355      6.525691
  H       0.029016      1.980027      8.211636
  H      -1.306464      5.925361      5.918839
  H      -0.376488      4.514612      5.399884
  H      -2.284110      4.685655      7.800303
  H      -0.525849      4.424722      7.907216
  H      -4.749275      2.098044      8.480833
  H      -4.257516      3.721223      7.956995
  H      -2.540889      1.210492      8.306343
  H      -2.361467      2.745709      9.210984
  C      -4.159849     -6.292926      2.350026
  C      -3.404160     -5.114394      2.923324
  O      -2.340411     -5.281220      3.515300
  C      -3.986445     -3.748177      2.751819
  C      -5.151662     -3.509096      1.996822
  C      -5.635998     -2.203226      1.879680
  C      -4.981782     -1.162990      2.514089
  F      -5.512357      0.078377      2.378530
  C      -3.806249     -1.345255      3.298702
  C      -3.125102     -0.299131      3.998093
  O      -3.540281      0.934782      3.984483
  C      -1.944597     -0.565657      4.896794
  C      -3.340953     -2.682254      3.375146
  C      -6.205458     11.670013      1.991469
  C      -5.106078     10.661814      2.240351
  O      -3.976593     10.835678      1.795307
  C      -5.430404      9.440611      3.046939
  C      -6.707249      9.212652      3.589960
  C      -6.957606      8.065812      4.334951
  C      -5.929355      7.150253      4.534976
  F      -6.232101      6.049780      5.267952
  C      -4.637337      7.327141      4.012049
  C      -3.464149      6.388704      4.168010
  O      -2.414053      6.638491      3.592519
  C      -3.615146      5.150297      5.052877
  C      -4.425246      8.495374      3.266872
  C      -7.655221     -5.431687      4.286228
  C      -6.744796     -4.470261      5.019384
  O      -5.736757     -4.871388      5.594381
  C      -7.110148     -3.020387      5.031528
  C      -8.257697     -2.527634      4.384655
  C      -8.553994     -1.169547      4.409506
  C      -7.690310     -0.304154      5.071717
  F      -8.024101      1.009941      5.086057
  C      -6.530349     -0.742715      5.728347
  C      -5.531386      0.139993      6.422444
  O      -4.720316     -0.355639      7.196636
  C      -5.495543      1.636060      6.091208
  C      -6.273257     -2.120131      5.696502
  H      -3.602697     -7.212179      2.559197
  H      -5.162240     -6.361074      2.797929
  H      -4.294328     -6.182702      1.263283
  H      -5.672412     -4.322323      1.493254
  H      -6.533413     -1.977286      1.302572
  H      -1.050466     -0.864620      4.307869
  H      -2.167234     -1.422092      5.564971
  H      -2.442093     -2.915668      3.945859
  H      -6.593967     12.067434      2.941644
  H      -7.052746     11.203984      1.465496
  H      -5.807255     12.491924      1.387469
  H      -7.513803      9.929335      3.434838
  H      -7.938423      7.863329      4.765731
  H      -3.957920      5.501077      6.052246
  H      -4.467100      4.570647      4.657181
  H      -3.432816      8.662023      2.845404
  H      -8.672464     -5.405332      4.706141
  H      -7.251882     -6.445917      4.376338
  H      -7.736258     -5.159542      3.222979
  H      -8.928480     -3.203848      3.854715
  H      -9.442781     -0.766219      3.923952
  H      -6.344961      2.115633      6.617135
  H      -5.704905      1.751747      5.017984
  H      -5.378824     -2.493144      6.196532
  N      -1.007947      2.428973      3.843276
  N      -0.192474      2.378188      3.074819
88
Coordinates from ORCA-job orca E -6561.079222882482
  N      -1.669706      0.637147      5.656271
  Mo     -2.658190      2.292125      5.234267
  N      -4.236582      2.256307      6.417385
  C      -4.055343      2.639551      7.817131
  C      -2.630802      2.302080      8.235579
  N      -1.678243      2.768346      7.181111
  C      -0.409037      1.990729      7.195835
  C      -0.658135      0.571097      6.683709
  C      -1.421674      4.241192      7.285431
  C      -1.323708      4.824556      5.874127
  N      -2.450233      4.316526      5.105123
  H       0.295284      0.153099      6.306002
  H      -0.986808     -0.098030      7.505523
  H       0.282677      2.514885      6.523283
  H       0.029260      1.982138      8.209725
  H      -1.309972      5.926102      5.916433
  H      -0.378334      4.516434      5.397440
  H      -2.285601      4.686291      7.798308
  H      -0.527105      4.426332      7.904785
  H      -4.749543      2.097460      8.479584
  H      -4.258678      3.720968      7.955789
  H      -2.540790      1.211189      8.305176
  H      -2.361954      2.746721      9.209528
  C      -4.158903     -6.295160      2.353605
  C      -3.403680     -5.116356      2.926985
  O      -2.340200     -5.282802      3.519514
  C      -3.985701     -3.750180      2.753978
  C      -5.150502     -3.511582      1.998209
  C      -5.634833     -2.205844      1.879899
  C      -4.980968     -1.165151      2.513919
  F      -5.511426      0.076139      2.377372
  C      -3.805749     -1.346892      3.299164
  C      -3.124878     -0.300211      3.997979
  O      -3.540388      0.933604      3.983842
  C      -1.944155     -0.565938      4.896654
  C      -3.340428     -2.683834      3.376790
  C      -6.202060     11.675887      1.998516
  C      -5.103858     10.665658      2.244426
  O      -3.973903     10.839933      1.800763
  C      -5.429330      9.443222      3.048687
  C      -6.706406      9.215449      3.591354
  C      -6.957808      8.067410      4.334133
  C      -5.930375      7.150599      4.532498
  F      -6.234144      6.048957      5.263402
  C      -4.638252      7.327188      4.009814
  C      -3.466058      6.387177      4.163781
  O      -2.416750      6.635175      3.586159
  C      -3.617236      5.149539      5.049810
  C      -4.425121      8.496580      3.266713
  C      -7.655124     -5.432801      4.286527
  C      -6.745218     -4.471277      5.020199
  O      -5.737537     -4.872286      5.595910
  C      -7.110498     -3.021355      5.031778
  C      -8.257858     -2.528815      4.384362
  C      -8.553994     -1.170707      4.408620
  C      -7.690430     -0.305098      5.070711
  F      -8.024249      1.009027      5.084383
  C      -6.530641     -0.743414      5.727772
  C      -5.531568      0.139423      6.421486
  O      -4.720634     -0.355983      7.195985
  C      -5.495879      1.635374      6.089954
  C      -6.273720     -2.120911      5.696533
  H      -3.603068     -7.214540      2.565679
  H      -5.162609     -6.361820      2.798730
  H      -4.290174     -6.186277      1.266321
  H      -5.670981     -4.325168      1.494929
  H      -6.532065     -1.980335      1.302336
  H      -1.050057     -0.865093      4.307791
  H      -2.166702     -1.421948      5.565423
  H      -2.441844     -2.916936      3.948058
  H      -6.589663     12.071411      2.949859
  H      -7.050093     11.212200      1.471703
  H      -5.803032     12.498830      1.396465
  H      -7.512316      9.933160      3.437678
  H      -7.938848      7.864917      4.764400
  H      -3.960540      5.500681      6.048784
  H      -4.468800      4.569284      4.654099
  H      -3.432601      8.662959      2.845348
  H      -8.672220     -5.407179      4.706883
  H      -7.251254     -6.446862      4.376196
  H      -7.736663     -5.160261      3.223444
  H      -8.928607     -3.205153      3.854554
  H      -9.442622     -0.767460      3.922702
  H      -6.345382      2.114711      6.616018
  H      -5.705250      1.750914      5.016738
  H      -5.379401     -2.493662      6.196967
  N      -1.008403      2.428881      3.842367
  N      -0.192479      2.378480      3.074364
