76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.015495349487
  N      -2.664116     -3.918202      2.773829
  C      -2.195767     -4.670065      1.626386
  C      -2.286690     -6.135896      2.019272
  N      -3.541839     -6.319010      2.783798
  C      -4.637733     -6.677950      1.858328
  C      -5.943118     -6.503252      2.626397
  N      -5.703469     -5.362598      3.473489
  Mo     -4.106702     -4.449932      3.955179
  N      -3.095442     -5.499150      5.174675
  C      -2.586208     -6.848160      4.944662
  C      -3.354288     -7.412535      3.763808
  H      -2.723088     -7.487104      5.821644
  H      -1.504408     -6.778486      4.756261
  H      -4.326763     -7.761219      4.121740
  H      -2.824000     -8.251007      3.301415
  H      -6.783700     -6.353141      1.942101
  H      -6.188823     -7.376636      3.248837
  H      -4.624163     -5.980190      1.015528
  H      -4.514550     -7.701590      1.491274
  H      -1.170442     -4.401703      1.355300
  H      -2.842621     -4.439706      0.765436
  H      -1.434400     -6.388595      2.655609
  H      -2.272959     -6.786183      1.140058
  C      -2.182447     -2.613826      2.886378
  C      -0.831464     -2.370417      3.094928
  C      -0.342260     -1.065028      3.145481
  C       1.044059     -0.764496      3.553148
  O       1.672232      0.205660      3.179440
  C       1.602517     -1.711596      4.592273
  O       0.961184     -2.527748      5.206707
  Cl      3.289272     -1.445390      4.915143
  C      -1.192787      0.011950      2.843194
  C      -2.529757     -0.199411      2.624189
  C      -3.063139     -1.501707      2.700240
  C      -4.451280     -1.772669      2.628441
  O      -4.986458     -2.853055      2.924909
  F      -5.287812     -0.754938      2.347233
  C      -6.745660     -4.601530      3.977228
  C      -6.855185     -4.547119      5.370075
  C      -7.848961     -3.791062      5.997034
  C      -7.962593     -3.699340      7.464848
  O      -9.007126     -3.431333      8.037662
  C      -6.691772     -3.883998      8.243923
  O      -5.564423     -3.863537      7.790479
  Cl     -6.960680     -4.059004      9.944483
  C      -8.799888     -3.131514      5.202635
  C      -8.706553     -3.173781      3.829452
  C      -7.671079     -3.867156      3.184788
  C      -7.581106     -3.696253      1.738621
  O      -8.356470     -3.192526      0.996036
  F      -6.391053     -4.156571      1.213570
  C      -2.610438     -4.989100      6.394944
  C      -1.629115     -4.007868      6.364778
  C      -1.133377     -3.455159      7.545651
  C      -0.262466     -2.256682      7.522351
  O       0.653298     -2.041192      8.288210
  C      -0.729689     -1.220339      6.533385
  O      -1.726069     -1.282154      5.848952
  Cl      0.258070      0.215494      6.526929
  C      -1.536062     -3.976179      8.777835
  C      -2.504077     -4.956912      8.825296
  C      -3.084451     -5.443429      7.648946
  C      -4.254483     -6.308415      7.687039
  O      -4.925220     -6.684635      6.773765
  F      -4.616343     -6.669336      8.943614
  H      -0.158895     -3.206384      3.214351
  H      -0.777004      1.007053      2.825128
  H      -3.194802      0.627260      2.428611
  H      -6.223710     -5.214810      5.945514
  H      -9.593202     -2.586924      5.690122
  H      -9.421206     -2.647183      3.214926
  H      -1.219326     -3.688929      5.416039
  H      -1.107663     -3.577221      9.683606
  H      -2.845922     -5.334145      9.776565
  N      -5.157770     -3.627933      5.615442
  H      -5.660606     -3.234685      6.409718
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.063869820960
  N      -2.647856     -3.905992      2.743249
  C      -2.190027     -4.658220      1.587932
  C      -2.273164     -6.124204      1.979500
  N      -3.523546     -6.312545      2.754890
  C      -4.625910     -6.668643      1.831393
  C      -5.926697     -6.499028      2.605980
  N      -5.690645     -5.361500      3.462930
  Mo     -4.087129     -4.448090      3.941987
  N      -3.064341     -5.497309      5.162788
  C      -2.552860     -6.847328      4.920104
  C      -3.327218     -7.408771      3.737447
  H      -2.685773     -7.490794      5.796094
  H      -1.470518     -6.777770      4.725802
  H      -4.298482     -7.759150      4.099228
  H      -2.797714     -8.246410      3.268802
  H      -6.771561     -6.346088      1.926289
  H      -6.166821     -7.377721      3.224898
  H      -4.616280     -5.966109      0.991226
  H      -4.502879     -7.691739      1.457925
  H      -1.165762     -4.388195      1.308014
  H      -2.844752     -4.427091      0.731659
  H      -1.414642     -6.376985      2.608850
  H      -2.266028     -6.774450      1.097991
  C      -2.161024     -2.606905      2.849579
  C      -0.800439     -2.390937      3.026631
  C      -0.284276     -1.099064      3.076350
  C       1.126412     -0.848128      3.444337
  O       1.768645      0.112695      3.068408
  C       1.702320     -1.846026      4.438854
  O       1.060663     -2.668529      5.048061
  Cl      3.411028     -1.640736      4.699603
  C      -1.124845     -0.000012      2.811017
  C      -2.475905     -0.187158      2.620445
  C      -3.029894     -1.483267      2.691613
  C      -4.427405     -1.743910      2.640456
  O      -4.968753     -2.825462      2.928328
  F      -5.255476     -0.717956      2.377137
  C      -6.738845     -4.607294      3.978426
  C      -6.850110     -4.578438      5.383115
  C      -7.859418     -3.844072      6.038113
  C      -8.075049     -3.774291      7.514358
  O      -9.176935     -3.486217      7.961507
  C      -6.958825     -4.022774      8.511795
  O      -5.767079     -4.074270      8.308078
  Cl     -7.562625     -4.204097     10.127856
  C      -8.798651     -3.164443      5.235404
  C      -8.697393     -3.178179      3.861653
  C      -7.660661     -3.865453      3.198264
  C      -7.583333     -3.666737      1.750512
  O      -8.373974     -3.146318      1.028182
  F      -6.400839     -4.119816      1.194470
  C      -2.588256     -4.959525      6.390376
  C      -1.616903     -3.956632      6.367242
  C      -1.144287     -3.388689      7.558794
  C      -0.301090     -2.166062      7.571614
  O       0.593341     -1.947865      8.362371
  C      -0.775465     -1.100919      6.600211
  O      -1.757167     -1.163103      5.900350
  Cl      0.180051      0.363085      6.663557
  C      -1.546127     -3.913345      8.789122
  C      -2.501157     -4.905657      8.831888
  C      -3.067965     -5.402475      7.653540
  C      -4.241380     -6.262848      7.717161
  O      -4.932647     -6.639850      6.817756
  F      -4.591568     -6.596682      8.988081
  H      -0.141109     -3.243962      3.120364
  H      -0.690755      0.990850      2.792642
  H      -3.132681      0.655317      2.448105
  H      -6.222525     -5.265942      5.941949
  H      -9.604607     -2.633805      5.724717
  H      -9.413714     -2.638813      3.254999
  H      -1.198850     -3.629398      5.421371
  H      -1.132949     -3.501071      9.700149
  H      -2.851210     -5.280058      9.784636
  N      -5.110936     -3.656453      5.579030
  H      -5.563260     -3.243682      6.391724
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.099905861764
  N      -2.640489     -3.896681      2.727361
  C      -2.183714     -4.663239      1.573063
  C      -2.266745     -6.127064      1.970622
  N      -3.522078     -6.317852      2.749532
  C      -4.630936     -6.672930      1.825777
  C      -5.931148     -6.499674      2.598077
  N      -5.708675     -5.355993      3.458625
  Mo     -4.090679     -4.442079      3.939219
  N      -3.057753     -5.500292      5.176178
  C      -2.547850     -6.852042      4.920461
  C      -3.324094     -7.412113      3.740357
  H      -2.682287     -7.497260      5.798378
  H      -1.463272     -6.789397      4.721739
  H      -4.298136     -7.759744      4.101196
  H      -2.795470     -8.253136      3.270382
  H      -6.775490     -6.346373      1.915441
  H      -6.172452     -7.378845      3.219121
  H      -4.619301     -5.970665      0.983171
  H      -4.506831     -7.698966      1.452488
  H      -1.156569     -4.394904      1.290909
  H      -2.838035     -4.437073      0.712756
  H      -1.408725     -6.378630      2.603776
  H      -2.259497     -6.783971      1.090318
  C      -2.154899     -2.592564      2.834280
  C      -0.788440     -2.385014      3.011211
  C      -0.263610     -1.095714      3.071074
  C       1.155396     -0.863471      3.441858
  O       1.804477      0.094048      3.069866
  C       1.737251     -1.879880      4.439998
  O       1.085957     -2.697473      5.046718
  Cl      3.454798     -1.693414      4.691321
  C      -1.096690      0.015220      2.816776
  C      -2.453546     -0.164310      2.628156
  C      -3.014490     -1.459180      2.689647
  C      -4.419919     -1.709615      2.642336
  O      -4.968430     -2.786850      2.923216
  F      -5.231500     -0.678048      2.375490
  C      -6.779906     -4.608080      3.966951
  C      -6.887024     -4.578800      5.380284
  C      -7.907243     -3.847096      6.033857
  C      -8.131003     -3.777347      7.503447
  O      -9.233379     -3.481387      7.951284
  C      -7.000094     -4.032412      8.499296
  O      -5.818602     -4.085294      8.261002
  Cl     -7.576105     -4.221358     10.136425
  C      -8.853091     -3.168472      5.226577
  C      -8.751641     -3.187877      3.856052
  C      -7.704725     -3.880473      3.188836
  C      -7.651619     -3.684893      1.733060
  O      -8.469151     -3.167932      1.030198
  F      -6.484975     -4.146715      1.140210
  C      -2.581242     -4.958961      6.407865
  C      -1.618443     -3.942025      6.379381
  C      -1.140432     -3.371928      7.570535
  C      -0.303453     -2.140673      7.586985
  O       0.595446     -1.932632      8.375566
  C      -0.776658     -1.045396      6.620985
  O      -1.755830     -1.100329      5.925135
  Cl      0.206770      0.411839      6.690035
  C      -1.524314     -3.903616      8.805718
  C      -2.469341     -4.911937      8.853730
  C      -3.043838     -5.415503      7.678454
  C      -4.203705     -6.305313      7.777254
  O      -4.915332     -6.711370      6.899226
  F      -4.496353     -6.649154      9.064995
  H      -0.134886     -3.248029      3.100030
  H      -0.655396      1.008988      2.808247
  H      -3.109155      0.688003      2.466954
  H      -6.263983     -5.274692      5.938782
  H      -9.666189     -2.637321      5.714930
  H      -9.473841     -2.651460      3.245142
  H      -1.207491     -3.602848      5.428749
  H      -1.105179     -3.486898      9.718824
  H      -2.805888     -5.295826      9.812769
  N      -5.064913     -3.653630      5.507886
  H      -5.430429     -3.195481      6.342728
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.129880145907
  N      -2.631036     -3.887775      2.712925
  C      -2.179647     -4.670632      1.562176
  C      -2.263609     -6.132267      1.968287
  N      -3.521210     -6.324712      2.752006
  C      -4.636750     -6.679841      1.831935
  C      -5.935438     -6.501480      2.603331
  N      -5.725357     -5.350620      3.464371
  Mo     -4.092501     -4.435886      3.941439
  N      -3.047480     -5.504750      5.195369
  C      -2.542738     -6.857260      4.927992
  C      -3.321259     -7.415021      3.750541
  H      -2.679484     -7.503199      5.806891
  H      -1.457233     -6.802752      4.725036
  H      -4.297998     -7.758471      4.110398
  H      -2.794824     -8.259424      3.280662
  H      -6.779145     -6.349591      1.918784
  H      -6.176780     -7.379266      3.228081
  H      -4.624073     -5.979787      0.986280
  H      -4.512488     -7.708328      1.460974
  H      -1.151060     -4.405532      1.275808
  H      -2.834624     -4.450736      0.699825
  H      -1.405923     -6.382334      2.603789
  H      -2.258350     -6.795838      1.090971
  C      -2.147667     -2.580169      2.818025
  C      -0.776904     -2.373854      2.992889
  C      -0.250668     -1.084487      3.059739
  C       1.173069     -0.861744      3.430588
  O       1.825804      0.092967      3.064309
  C       1.760235     -1.894653      4.429319
  O       1.100895     -2.708220      5.029273
  Cl      3.483280     -1.719803      4.673191
  C      -1.079543      0.031863      2.816694
  C      -2.439252     -0.147317      2.631238
  C      -3.001060     -1.441629      2.684569
  C      -4.415861     -1.681762      2.639332
  O      -4.972432     -2.750327      2.915256
  F      -5.208553     -0.641857      2.368446
  C      -6.812401     -4.606582      3.966885
  C      -6.907383     -4.575049      5.382803
  C      -7.929096     -3.847433      6.034249
  C      -8.150685     -3.782032      7.498555
  O      -9.246289     -3.488045      7.961806
  C      -6.994788     -4.046108      8.476585
  O      -5.826116     -4.089036      8.192919
  Cl     -7.530454     -4.252258     10.134493
  C      -8.885469     -3.170356      5.228257
  C      -8.789622     -3.193672      3.860661
  C      -7.736746     -3.890751      3.192525
  C      -7.694891     -3.697790      1.733159
  O      -8.524242     -3.181173      1.041092
  F      -6.530679     -4.156165      1.128339
  C      -2.575500     -4.961467      6.425051
  C      -1.619719     -3.937523      6.399396
  C      -1.151099     -3.365054      7.592406
  C      -0.318613     -2.129327      7.611493
  O       0.574747     -1.922065      8.404741
  C      -0.782551     -1.019475      6.635102
  O      -1.753148     -1.076833      5.934864
  Cl      0.220397      0.433776      6.712395
  C      -1.536828     -3.897768      8.828598
  C      -2.477270     -4.916564      8.870803
  C      -3.042031     -5.425307      7.690259
  C      -4.197871     -6.331979      7.783973
  O      -4.903899     -6.748325      6.902757
  F      -4.486165     -6.680419      9.074801
  H      -0.125870     -3.241526      3.077677
  H      -0.637198      1.027812      2.815880
  H      -3.095676      0.709203      2.479956
  H      -6.284206     -5.272765      5.939262
  H      -9.700371     -2.639769      5.719225
  H      -9.515339     -2.660212      3.247716
  H      -1.204517     -3.591613      5.450261
  H      -1.124810     -3.476707      9.745923
  H      -2.816997     -5.303852      9.829424
  N      -5.002232     -3.657157      5.424801
  H      -5.293218     -3.161650      6.269450
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.151891688899
  N      -2.623122     -3.876302      2.705484
  C      -2.177313     -4.675187      1.561028
  C      -2.264590     -6.135157      1.973412
  N      -3.523429     -6.329682      2.758681
  C      -4.644178     -6.682233      1.843351
  C      -5.941629     -6.497204      2.613099
  N      -5.743840     -5.340369      3.473758
  Mo     -4.096382     -4.426866      3.948162
  N      -3.041042     -5.507674      5.216175
  C      -2.542018     -6.859180      4.936382
  C      -3.323028     -7.415437      3.762029
  H      -2.679779     -7.506126      5.815159
  H      -1.456544     -6.812198      4.728954
  H      -4.302062     -7.754811      4.120642
  H      -2.799242     -8.262848      3.292946
  H      -6.783601     -6.346464      1.925833
  H      -6.184530     -7.372759      3.241016
  H      -4.628933     -5.984457      0.995312
  H      -4.521757     -7.712358      1.474254
  H      -1.147234     -4.415051      1.272288
  H      -2.830881     -4.460451      0.696127
  H      -1.408906     -6.384920      2.612201
  H      -2.259898     -6.803596      1.098884
  C      -2.139119     -2.568470      2.806290
  C      -0.766316     -2.362094      2.982633
  C      -0.239915     -1.072579      3.056571
  C       1.184740     -0.853616      3.432186
  O       1.841659      0.098199      3.071279
  C       1.771503     -1.894341      4.437974
  O       1.105590     -2.701373      5.035632
  Cl      3.497059     -1.723454      4.680106
  C      -1.064318      0.046613      2.820016
  C      -2.424599     -0.133093      2.634382
  C      -2.986481     -1.426342      2.680398
  C      -4.409809     -1.653784      2.634723
  O      -4.978235     -2.711676      2.906386
  F      -5.182041     -0.602309      2.353846
  C      -6.846689     -4.602972      3.967302
  C      -6.936241     -4.566681      5.381770
  C      -7.958964     -3.844650      6.024259
  C      -8.179940     -3.784929      7.486127
  O      -9.266402     -3.494231      7.964382
  C      -7.001043     -4.057022      8.445140
  O      -5.843552     -4.089170      8.123931
  Cl     -7.502255     -4.283005     10.116314
  C      -8.921426     -3.170194      5.219364
  C      -8.828307     -3.198308      3.853034
  C      -7.771871     -3.898069      3.190523
  C      -7.736045     -3.713535      1.727971
  O      -8.571097     -3.203073      1.039625
  F      -6.575601     -4.176741      1.121241
  C      -2.569154     -4.967398      6.442042
  C      -1.620470     -3.938520      6.412602
  C      -1.149292     -3.366681      7.603178
  C      -0.317928     -2.130224      7.615092
  O       0.580665     -1.922272      8.400357
  C      -0.786003     -1.013795      6.632966
  O      -1.759815     -1.074071      5.940888
  Cl      0.237382      0.432124      6.697344
  C      -1.526254     -3.901275      8.842142
  C      -2.461270     -4.927273      8.886205
  C      -3.027329     -5.438642      7.706139
  C      -4.175264     -6.360306      7.803707
  O      -4.881756     -6.784937      6.927786
  F      -4.445392     -6.717220      9.097452
  H      -0.118180     -3.232414      3.067529
  H      -0.622568      1.043424      2.827082
  H      -3.080865      0.725627      2.490455
  H      -6.313907     -5.262077      5.940050
  H      -9.737319     -2.640639      5.711224
  H      -9.554714     -2.669673      3.235939
  H      -1.210502     -3.587236      5.462169
  H      -1.112885     -3.478805      9.758881
  H      -2.794818     -5.318044      9.846188
  N      -4.940525     -3.652339      5.348580
  H      -5.184696     -3.134613      6.194703
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.166348567869
  N      -2.611925     -3.862003      2.697604
  C      -2.174847     -4.677229      1.560298
  C      -2.265033     -6.135630      1.977105
  N      -3.521742     -6.333324      2.765018
  C      -4.650487     -6.679945      1.859219
  C      -5.943873     -6.485555      2.631748
  N      -5.755940     -5.323151      3.491113
  Mo     -4.091228     -4.414513      3.956955
  N      -3.028392     -5.506368      5.233104
  C      -2.533742     -6.855955      4.942053
  C      -3.319413     -7.413046      3.772357
  H      -2.671030     -7.504060      5.820383
  H      -1.448729     -6.815687      4.730266
  H      -4.299950     -7.747547      4.132116
  H      -2.800147     -8.264745      3.305064
  H      -6.785877     -6.336743      1.944271
  H      -6.187312     -7.358208      3.263713
  H      -4.633593     -5.984791      1.008758
  H      -4.534576     -7.711508      1.490849
  H      -1.143817     -4.423685      1.267307
  H      -2.827553     -4.466716      0.693685
  H      -1.410648     -6.385409      2.617763
  H      -2.261022     -6.807817      1.104991
  C      -2.121584     -2.557521      2.787532
  C      -0.746665     -2.355376      2.958796
  C      -0.215649     -1.068381      3.039437
  C       1.211282     -0.859070      3.411964
  O       1.875693      0.088203      3.055582
  C       1.794913     -1.913407      4.414954
  O       1.122692     -2.714524      5.011449
  Cl      3.524961     -1.759799      4.643584
  C      -1.034221      0.056268      2.816765
  C      -2.395743     -0.119223      2.636335
  C      -2.961224     -1.410333      2.673382
  C      -4.391266     -1.622182      2.629624
  O      -4.975084     -2.668910      2.898038
  F      -5.142859     -0.557658      2.335027
  C      -6.877455     -4.599784      3.976686
  C      -6.971277     -4.559574      5.388629
  C      -8.000078     -3.849877      6.018757
  C      -8.219887     -3.807191      7.481373
  O      -9.297373     -3.528237      7.977582
  C      -7.014371     -4.087834      8.413996
  O      -5.867058     -4.097454      8.057384
  Cl     -7.476931     -4.350904     10.092797
  C      -8.965632     -3.179836      5.216550
  C      -8.869515     -3.209686      3.849501
  C      -7.808506     -3.905253      3.195251
  C      -7.774857     -3.726816      1.730215
  O      -8.612183     -3.222529      1.042485
  F      -6.612142     -4.184395      1.128446
  C      -2.560917     -4.968731      6.456866
  C      -1.623664     -3.930280      6.430199
  C      -1.159433     -3.357738      7.621911
  C      -0.333505     -2.118204      7.632175
  O       0.566053     -1.904780      8.413618
  C      -0.807118     -1.002013      6.642889
  O      -1.782889     -1.067563      5.954510
  Cl      0.228765      0.439039      6.693396
  C      -1.533542     -3.896581      8.860157
  C      -2.458889     -4.931846      8.900229
  C      -3.016412     -5.447321      7.717572
  C      -4.154606     -6.384135      7.806883
  O      -4.853351     -6.812740      6.928682
  F      -4.420530     -6.751018      9.099368
  H      -0.103638     -3.229724      3.041469
  H      -0.590495      1.051907      2.832695
  H      -3.049512      0.743230      2.504762
  H      -6.347187     -5.248263      5.951739
  H      -9.784904     -2.655272      5.708165
  H      -9.595537     -2.686721      3.227329
  H      -1.216388     -3.571694      5.481338
  H      -1.127203     -3.471306      9.778546
  H      -2.791803     -5.325862      9.859007
  N      -4.875972     -3.622394      5.304362
  H      -5.110931     -3.104586      6.153553
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.177241191201
  N      -2.603017     -3.845380      2.693870
  C      -2.171994     -4.675629      1.564699
  C      -2.265861     -6.133292      1.982683
  N      -3.521076     -6.336611      2.770162
  C      -4.657508     -6.674553      1.873683
  C      -5.946105     -6.471563      2.650077
  N      -5.767069     -5.304676      3.508868
  Mo     -4.085750     -4.403583      3.965622
  N      -3.020609     -5.505511      5.245327
  C      -2.530163     -6.853466      4.945666
  C      -3.319419     -7.411388      3.780351
  H      -2.666289     -7.502937      5.823314
  H      -1.445727     -6.818894      4.730427
  H      -4.301728     -7.740544      4.140666
  H      -2.804975     -8.267951      3.315926
  H      -6.788728     -6.325195      1.962972
  H      -6.189714     -7.341931      3.285290
  H      -4.638313     -5.981210      1.021522
  H      -4.550500     -7.707004      1.504163
  H      -1.139747     -4.428606      1.269300
  H      -2.821935     -4.468112      0.695226
  H      -1.413889     -6.383909      2.626361
  H      -2.259390     -6.807072      1.111513
  C      -2.105356     -2.543411      2.770572
  C      -0.729302     -2.340505      2.944412
  C      -0.198272     -1.053013      3.031067
  C       1.226804     -0.838588      3.409436
  O       1.891914      0.106534      3.049552
  C       1.810915     -1.879751      4.431570
  O       1.139457     -2.666662      5.045401
  Cl      3.541837     -1.718833      4.654987
  C      -1.015055      0.072782      2.811543
  C      -2.375931     -0.102883      2.630749
  C      -2.941017     -1.393686      2.661714
  C      -4.374420     -1.595076      2.616439
  O      -4.971626     -2.631700      2.884559
  F      -5.109921     -0.522413      2.300911
  C      -6.909090     -4.602069      3.986153
  C      -7.018818     -4.560514      5.395493
  C      -8.063175     -3.868883      6.011192
  C      -8.296904     -3.846236      7.475460
  O      -9.376505     -3.586869      7.971021
  C      -7.082921     -4.120825      8.408581
  O      -5.935435     -4.093136      8.053443
  Cl     -7.546283     -4.423919     10.080287
  C      -9.027097     -3.206643      5.206693
  C      -8.917097     -3.234592      3.838450
  C      -7.846521     -3.918872      3.196746
  C      -7.807464     -3.744664      1.729569
  O      -8.645875     -3.250800      1.036934
  F      -6.638238     -4.193365      1.139091
  C      -2.552764     -4.971607      6.467196
  C      -1.610516     -3.939180      6.434992
  C      -1.135090     -3.369108      7.622651
  C      -0.282478     -2.148237      7.619775
  O       0.627460     -1.947453      8.391872
  C      -0.730971     -1.033453      6.612605
  O      -1.712677     -1.083294      5.931414
  Cl      0.358872      0.369350      6.622794
  C      -1.512833     -3.897966      8.864174
  C      -2.446605     -4.925264      8.909846
  C      -3.007831     -5.443699      7.730147
  C      -4.149627     -6.376609      7.822637
  O      -4.852110     -6.803202      6.947912
  F      -4.410323     -6.742607      9.116971
  H      -0.088680     -3.215898      3.032786
  H      -0.572982      1.068717      2.835602
  H      -3.029434      0.760469      2.506022
  H      -6.390571     -5.239210      5.965270
  H      -9.855458     -2.691336      5.692760
  H      -9.640829     -2.718383      3.208223
  H      -1.204310     -3.589394      5.483250
  H      -1.101202     -3.473202      9.780186
  H      -2.781910     -5.311062      9.871020
  N      -4.827971     -3.573177      5.291459
  H      -5.084762     -3.077098      6.148006
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.185697985959
  N      -2.589283     -3.829964      2.684120
  C      -2.170911     -4.671949      1.559625
  C      -2.265893     -6.127538      1.979015
  N      -3.514773     -6.334734      2.771413
  C      -4.661991     -6.663546      1.888732
  C      -5.942522     -6.451812      2.673540
  N      -5.766339     -5.280562      3.530359
  Mo     -4.067293     -4.390681      3.971996
  N      -3.001987     -5.498258      5.251312
  C      -2.512351     -6.843382      4.945000
  C      -3.308244     -7.403567      3.784716
  H      -2.645944     -7.494798      5.821906
  H      -1.428592     -6.811506      4.727032
  H      -4.290315     -7.728338      4.149663
  H      -2.799540     -8.264819      3.322418
  H      -6.788147     -6.308210      1.989886
  H      -6.184519     -7.319611      3.312891
  H      -4.643584     -5.972321      1.034685
  H      -4.566702     -7.696787      1.517788
  H      -1.138871     -4.432375      1.257139
  H      -2.822094     -4.465522      0.690799
  H      -1.412895     -6.378831      2.621151
  H      -2.261061     -6.802440      1.108714
  C      -2.078839     -2.536604      2.746257
  C      -0.699970     -2.350513      2.903067
  C      -0.153699     -1.072758      2.998451
  C       1.278134     -0.890663      3.359130
  O       1.960251      0.046882      3.011803
  C       1.851264     -1.977406      4.341112
  O       1.169292     -2.770335      4.936143
  Cl      3.591010     -1.874301      4.530348
  C      -0.959512      0.066225      2.809710
  C      -2.324275     -0.093092      2.640306
  C      -2.902694     -1.378695      2.656008
  C      -4.340437     -1.561811      2.611997
  O      -4.956530     -2.587031      2.875083
  F      -5.056215     -0.474831      2.287142
  C      -6.923242     -4.599438      4.003178
  C      -7.043477     -4.559315      5.407265
  C      -8.097583     -3.884819      6.015508
  C      -8.317057     -3.887353      7.483600
  O      -9.386596     -3.647552      8.004507
  C      -7.069986     -4.165850      8.377975
  O      -5.934251     -4.109600      7.988051
  Cl     -7.482921     -4.521281     10.051425
  C      -9.064063     -3.228658      5.218087
  C      -8.946959     -3.253335      3.847111
  C      -7.871059     -3.924314      3.210705
  C      -7.831996     -3.749328      1.741817
  O      -8.673641     -3.263407      1.048686
  F      -6.657710     -4.183971      1.156922
  C      -2.547261     -4.961921      6.475953
  C      -1.630329     -3.904765      6.456290
  C      -1.181215     -3.328084      7.651042
  C      -0.359243     -2.086554      7.661322
  O       0.539741     -1.866326      8.440373
  C      -0.836276     -0.973857      6.662909
  O      -1.819882     -1.038571      5.984888
  Cl      0.217063      0.456884      6.691509
  C      -1.556777     -3.872167      8.886447
  C      -2.466039     -4.920713      8.919462
  C      -3.003697     -5.446925      7.732950
  C      -4.126264     -6.404139      7.807064
  O      -4.812419     -6.835971      6.923124
  F      -4.390284     -6.785996      9.096333
  H      -0.069540     -3.234473      2.980873
  H      -0.507197      1.056637      2.845768
  H      -2.969143      0.778731      2.535843
  H      -6.405109     -5.226427      5.979701
  H      -9.897241     -2.721775      5.704042
  H      -9.671134     -2.741817      3.214057
  H      -1.227995     -3.537912      5.509215
  H      -1.167098     -3.440012      9.808051
  H      -2.803821     -5.315072      9.875932
  N      -4.767471     -3.512268      5.292776
  H      -5.061263     -3.051311      6.158066
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.193428423472
  N      -2.585803     -3.812107      2.683680
  C      -2.170959     -4.662184      1.564124
  C      -2.266831     -6.117551      1.980375
  N      -3.514382     -6.334561      2.769900
  C      -4.666808     -6.654717      1.893536
  C      -5.941908     -6.442904      2.683506
  N      -5.772304     -5.269054      3.541879
  Mo     -4.061374     -4.388186      3.976747
  N      -3.001317     -5.500395      5.254929
  C      -2.513008     -6.843911      4.944455
  C      -3.309404     -7.402178      3.784366
  H      -2.645159     -7.499276      5.819103
  H      -1.429173     -6.812691      4.726699
  H      -4.292871     -7.723723      4.148634
  H      -2.803656     -8.266676      3.324220
  H      -6.789364     -6.303795      2.001195
  H      -6.180951     -7.311161      3.323688
  H      -4.647851     -5.962675      1.039812
  H      -4.579612     -7.687401      1.517879
  H      -1.138042     -4.426838      1.260349
  H      -2.819267     -4.455886      0.692765
  H      -1.415348     -6.369872      2.624556
  H      -2.256425     -6.790150      1.108028
  C      -2.068623     -2.521283      2.732564
  C      -0.688310     -2.337313      2.892762
  C      -0.140175     -1.060091      2.991358
  C       1.291584     -0.873468      3.354081
  O       1.972361      0.060793      2.994594
  C       1.868204     -1.934933      4.363098
  O       1.191251     -2.704007      4.992853
  Cl      3.609108     -1.820136      4.545111
  C      -0.945882      0.080067      2.802539
  C      -2.311165     -0.077693      2.631700
  C      -2.890884     -1.362905      2.642993
  C      -4.330466     -1.541563      2.592078
  O      -4.958985     -2.557825      2.852776
  F      -5.033819     -0.448869      2.248519
  C      -6.943893     -4.613784      4.009351
  C      -7.079689     -4.580113      5.409396
  C      -8.150196     -3.924379      6.015026
  C      -8.376125     -3.940888      7.487660
  O      -9.454630     -3.728646      8.000344
  C      -7.128324     -4.185848      8.401235
  O      -5.987479     -4.075560      8.041323
  Cl     -7.562193     -4.573407     10.061019
  C      -9.118131     -3.279817      5.216923
  C      -8.986737     -3.297155      3.843447
  C      -7.899478     -3.947244      3.211910
  C      -7.855822     -3.764030      1.741472
  O      -8.702928     -3.286543      1.047419
  F      -6.672537     -4.174969      1.161076
  C      -2.549027     -4.959512      6.480483
  C      -1.616507     -3.915359      6.457318
  C      -1.157230     -3.340138      7.649867
  C      -0.292548     -2.127388      7.653940
  O       0.611390     -1.932233      8.434040
  C      -0.714560     -1.014004      6.630989
  O      -1.696936     -1.047689      5.949949
  Cl      0.411165      0.360836      6.623964
  C      -1.551184     -3.865133      8.887733
  C      -2.479793     -4.896041      8.925281
  C      -3.017806     -5.426702      7.741096
  C      -4.155022     -6.365923      7.820385
  O      -4.848114     -6.792486      6.938576
  F      -4.425939     -6.734094      9.113030
  H      -0.060206     -3.222658      2.976980
  H      -0.493745      1.070710      2.843595
  H      -2.955025      0.795430      2.529785
  H      -6.426744     -5.232926      5.982823
  H      -9.961484     -2.784228      5.697808
  H      -9.711961     -2.790635      3.206779
  H      -1.206991     -3.567056      5.507192
  H      -1.157367     -3.433309      9.808205
  H      -2.830877     -5.274090      9.883956
  N      -4.724998     -3.464148      5.290574
  H      -5.059217     -3.051235      6.165882
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.199359769011
  N      -2.581330     -3.799749      2.681169
  C      -2.170199     -4.659753      1.567656
  C      -2.268065     -6.113306      1.986832
  N      -3.515448     -6.334428      2.774429
  C      -4.673508     -6.647130      1.904464
  C      -5.943630     -6.431564      2.699003
  N      -5.774869     -5.252498      3.553041
  Mo     -4.051017     -4.384477      3.977817
  N      -2.999945     -5.497167      5.257419
  C      -2.512284     -6.839481      4.948318
  C      -3.311412     -7.398724      3.792017
  H      -2.640868     -7.495880      5.823174
  H      -1.428862     -6.807531      4.728995
  H      -4.295425     -7.715887      4.158416
  H      -2.809528     -8.267540      3.335788
  H      -6.793460     -6.298612      2.018017
  H      -6.180893     -7.297102      3.343499
  H      -4.652909     -5.956688      1.049409
  H      -4.596125     -7.680144      1.526922
  H      -1.136604     -4.430170      1.261523
  H      -2.815764     -4.455365      0.693647
  H      -1.418075     -6.364641      2.633665
  H      -2.252273     -6.786785      1.115119
  C      -2.057157     -2.509587      2.719377
  C      -0.676157     -2.327929      2.882233
  C      -0.127677     -1.050898      2.990078
  C       1.303402     -0.864772      3.354533
  O       1.983454      0.072096      3.000659
  C       1.883570     -1.933129      4.353025
  O       1.210762     -2.707808      4.979353
  Cl      3.628437     -1.832353      4.514160
  C      -0.933581      0.090602      2.811552
  C      -2.297855     -0.065428      2.634365
  C      -2.877739     -1.350362      2.631203
  C      -4.318059     -1.524876      2.562415
  O      -4.958436     -2.531668      2.818366
  F      -5.006753     -0.425651      2.200551
  C      -6.955274     -4.616338      4.017663
  C      -7.102547     -4.586750      5.413398
  C      -8.183530     -3.943431      6.016960
  C      -8.405387     -3.968803      7.490646
  O      -9.484826     -3.775649      8.007560
  C      -7.149025     -4.197664      8.399847
  O      -6.011261     -4.053613      8.042864
  Cl     -7.573836     -4.634776     10.048974
  C      -9.153188     -3.308678      5.217857
  C      -9.011642     -3.322690      3.842844
  C      -7.916196     -3.957931      3.215651
  C      -7.867198     -3.774221      1.744452
  O      -8.718372     -3.309694      1.046259
  F      -6.679836     -4.177959      1.170525
  C      -2.552917     -4.957880      6.485635
  C      -1.619918     -3.915222      6.461644
  C      -1.157624     -3.340491      7.652173
  C      -0.275163     -2.140511      7.650511
  O       0.629589     -1.954691      8.431801
  C      -0.678210     -1.028490      6.620159
  O      -1.667762     -1.045665      5.949572
  Cl      0.472400      0.325078      6.597695
  C      -1.557517     -3.859813      8.890780
  C      -2.490250     -4.887541      8.929574
  C      -3.025101     -5.422599      7.745611
  C      -4.161672     -6.362650      7.823539
  O      -4.855367     -6.787519      6.940872
  F      -4.431169     -6.735836      9.115148
  H      -0.049308     -3.213975      2.970463
  H      -0.482267      1.081025      2.864688
  H      -2.940894      0.808813      2.537893
  H      -6.431790     -5.220043      5.989280
  H     -10.003239     -2.819487      5.693389
  H      -9.737899     -2.820384      3.203821
  H      -1.214231     -3.570731      5.508776
  H      -1.164287     -3.426896      9.810980
  H      -2.846107     -5.260135      9.888557
  N      -4.670979     -3.412186      5.271938
  H      -5.036422     -3.047098      6.157072
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.203995168106
  N      -2.579581     -3.791889      2.676320
  C      -2.171225     -4.658957      1.567087
  C      -2.268224     -6.110446      1.990750
  N      -3.514860     -6.334498      2.777631
  C      -4.677747     -6.641340      1.913308
  C      -5.943077     -6.422996      2.713367
  N      -5.772984     -5.237676      3.560755
  Mo     -4.037182     -4.383629      3.974391
  N      -2.996734     -5.491449      5.255274
  C      -2.506697     -6.833370      4.949321
  C      -3.309475     -7.395901      3.797517
  H      -2.629275     -7.489989      5.824790
  H      -1.423923     -6.797540      4.727545
  H      -4.292993     -7.709667      4.167821
  H      -2.811178     -8.268250      3.344159
  H      -6.796112     -6.298326      2.034818
  H      -6.176801     -7.285253      3.363428
  H      -4.656613     -5.952261      1.057258
  H      -4.608686     -7.674459      1.534064
  H      -1.137617     -4.433305      1.258155
  H      -2.815062     -4.456729      0.691306
  H      -1.418803     -6.358787      2.639488
  H      -2.246991     -6.785805      1.120582
  C      -2.049525     -2.502636      2.705374
  C      -0.668159     -2.328812      2.866432
  C      -0.114470     -1.054517      2.981539
  C       1.319779     -0.875575      3.336428
  O       2.000008      0.060988      2.981600
  C       1.904529     -1.950997      4.321879
  O       1.234590     -2.713069      4.966414
  Cl      3.652057     -1.857820      4.465884
  C      -0.918007      0.090386      2.817970
  C      -2.282688     -0.059224      2.638184
  C      -2.866599     -1.341897      2.619620
  C      -4.308106     -1.511314      2.530239
  O      -4.959255     -2.510617      2.777934
  F      -4.980992     -0.406023      2.148043
  C      -6.959912     -4.617680      4.026978
  C      -7.116831     -4.596686      5.420193
  C      -8.204411     -3.964866      6.025498
  C      -8.416106     -3.997868      7.498873
  O      -9.493694     -3.819032      8.025358
  C      -7.148740     -4.212391      8.394954
  O      -6.017312     -4.025674      8.036540
  Cl     -7.553156     -4.682380     10.039847
  C      -9.176859     -3.336993      5.226788
  C      -9.029009     -3.344431      3.851103
  C      -7.926680     -3.964517      3.223589
  C      -7.876997     -3.774905      1.753022
  O      -8.730215     -3.310418      1.057381
  F      -6.682672     -4.155228      1.179951
  C      -2.557641     -4.953680      6.488697
  C      -1.629813     -3.906454      6.471220
  C      -1.175291     -3.332098      7.664392
  C      -0.287360     -2.135807      7.668522
  O       0.611171     -1.955126      8.458335
  C      -0.675922     -1.023042      6.636293
  O      -1.664669     -1.031969      5.963994
  Cl      0.491071      0.316027      6.606645
  C      -1.582692     -3.853320      8.899786
  C      -2.512838     -4.883504      8.931988
  C      -3.036504     -5.421334      7.744127
  C      -4.169546     -6.365136      7.812777
  O      -4.860790     -6.783383      6.924841
  F      -4.444425     -6.745789      9.100517
  H      -0.045006     -3.217356      2.952972
  H      -0.463801      1.078732      2.881743
  H      -2.922333      0.817951      2.548225
  H      -6.428378     -5.209821      5.997337
  H     -10.031809     -2.853572      5.699020
  H      -9.757651     -2.843762      3.213502
  H      -1.226699     -3.558336      5.518749
  H      -1.198221     -3.419058      9.822856
  H      -2.876630     -5.255320      9.888158
  N      -4.615045     -3.365239      5.252470
  H      -5.004415     -3.042397      6.145364
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.207385086525
  N      -2.582296     -3.782790      2.677123
  C      -2.172172     -4.654291      1.571539
  C      -2.266721     -6.104475      1.999639
  N      -3.514287     -6.331767      2.783549
  C      -4.678948     -6.633005      1.920432
  C      -5.942013     -6.413224      2.723191
  N      -5.771443     -5.222718      3.564547
  Mo     -4.026001     -4.381877      3.970858
  N      -2.998271     -5.482353      5.254623
  C      -2.504384     -6.824756      4.952581
  C      -3.309111     -7.391695      3.804442
  H      -2.619797     -7.480722      5.829048
  H      -1.422630     -6.783004      4.727879
  H      -4.292288     -7.702750      4.177607
  H      -2.813215     -8.266590      3.353602
  H      -6.797195     -6.296027      2.045404
  H      -6.172873     -7.272934      3.377485
  H      -4.655692     -5.943456      1.064933
  H      -4.615724     -7.665437      1.538255
  H      -1.138519     -4.429915      1.262357
  H      -2.813241     -4.454506      0.693395
  H      -1.418738     -6.348219      2.651791
  H      -2.237726     -6.782048      1.131471
  C      -2.049542     -2.492086      2.701096
  C      -0.668715     -2.322656      2.866149
  C      -0.113346     -1.049025      2.987998
  C       1.323177     -0.871155      3.334236
  O       1.997818      0.070518      2.982104
  C       1.918024     -1.951052      4.304533
  O       1.256515     -2.725050      4.942903
  Cl      3.671197     -1.891148      4.395225
  C      -0.916937      0.096439      2.836055
  C      -2.280813     -0.050239      2.648554
  C      -2.865264     -1.331594      2.613443
  C      -4.307064     -1.498508      2.496447
  O      -4.966411     -2.492464      2.732652
  F      -4.963856     -0.388672      2.092141
  C      -6.964239     -4.617258      4.033815
  C      -7.132800     -4.604532      5.425083
  C      -8.225310     -3.980195      6.029058
  C      -8.430154     -4.012325      7.501510
  O      -9.506663     -3.842298      8.034010
  C      -7.156749     -4.206101      8.390192
  O      -6.030398     -3.990472      8.030575
  Cl     -7.542169     -4.730259     10.023092
  C      -9.198524     -3.359004      5.226658
  C      -9.044433     -3.363693      3.851291
  C      -7.934969     -3.972390      3.226889
  C      -7.884536     -3.790121      1.755960
  O      -8.746270     -3.349768      1.055300
  F      -6.701229     -4.198772      1.181534
  C      -2.564563     -4.948357      6.493126
  C      -1.636420     -3.902238      6.479846
  C      -1.181539     -3.332056      7.674184
  C      -0.276402     -2.148369      7.680823
  O       0.619120     -1.980739      8.477242
  C      -0.634714     -1.037612      6.639345
  O      -1.627550     -1.024609      5.972583
  Cl      0.559724      0.275936      6.603703
  C      -1.596974     -3.852032      8.907476
  C      -2.529961     -4.879427      8.935354
  C      -3.047980     -5.417945      7.744919
  C      -4.179663     -6.362414      7.807705
  O      -4.868040     -6.776832      6.915778
  F      -4.451542     -6.756778      9.091062
  H      -0.046849     -3.211900      2.953906
  H      -0.462512      1.083686      2.910797
  H      -2.918929      0.828021      2.561629
  H      -6.428767     -5.195122      6.006672
  H     -10.057977     -2.878851      5.693500
  H      -9.775295     -2.867381      3.213166
  H      -1.237431     -3.552835      5.526978
  H      -1.215155     -3.419705      9.832213
  H      -2.900161     -5.249454      9.889520
  N      -4.567452     -3.322717      5.233376
  H      -4.972532     -3.027345      6.130124
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.209892563778
  N      -2.586768     -3.783061      2.671999
  C      -2.173775     -4.659780      1.570105
  C      -2.264057     -6.108164      2.006149
  N      -3.512448     -6.336620      2.789022
  C      -4.678946     -6.635849      1.927526
  C      -5.939958     -6.412516      2.732813
  N      -5.769547     -5.212305      3.562109
  Mo     -4.014436     -4.384750      3.962039
  N      -2.998392     -5.475379      5.252244
  C      -2.499365     -6.818926      4.955559
  C      -3.306257     -7.393387      3.812623
  H      -2.606512     -7.471767      5.835112
  H      -1.418969     -6.770617      4.726251
  H      -4.288756     -7.701609      4.189849
  H      -2.812222     -8.271069      3.365135
  H      -6.797492     -6.307296      2.056332
  H      -6.165613     -7.267039      3.395799
  H      -4.655084     -5.947695      1.070885
  H      -4.619495     -7.668718      1.545607
  H      -1.140337     -4.435386      1.260338
  H      -2.813238     -4.464556      0.689951
  H      -1.416655     -6.344315      2.661767
  H      -2.227895     -6.790794      1.142054
  C      -2.052711     -2.489950      2.692295
  C      -0.672265     -2.325379      2.861134
  C      -0.114235     -1.052804      2.988427
  C       1.325638     -0.877646      3.323726
  O       1.996280      0.066402      2.969420
  C       1.933086     -1.967765      4.271454
  O       1.278854     -2.725676      4.935855
  Cl      3.687385     -1.902307      4.346415
  C      -0.917076      0.093807      2.847727
  C      -2.280627     -0.049419      2.652914
  C      -2.866280     -1.329118      2.601771
  C      -4.308213     -1.492692      2.455313
  O      -4.974963     -2.482322      2.678933
  F      -4.947377     -0.378848      2.029605
  C      -6.966267     -4.616055      4.037001
  C      -7.143499     -4.617052      5.427816
  C      -8.238236     -4.000475      6.034141
  C      -8.431858     -4.031821      7.506138
  O      -9.504993     -3.870339      8.049281
  C      -7.149215     -4.212554      8.380437
  O      -6.032763     -3.951669      8.019178
  Cl     -7.508639     -4.765750     10.010247
  C      -9.214552     -3.382758      5.232542
  C      -9.056591     -3.377189      3.858043
  C      -7.939951     -3.971538      3.231457
  C      -7.890014     -3.774135      1.762373
  O      -8.745235     -3.305441      1.071824
  F      -6.689156     -4.125909      1.187643
  C      -2.571956     -4.945033      6.496495
  C      -1.648591     -3.894774      6.488705
  C      -1.198027     -3.326632      7.685336
  C      -0.286473     -2.147357      7.697473
  O       0.600133     -1.984404      8.505169
  C      -0.629194     -1.033916      6.655791
  O      -1.622271     -1.009623      5.989408
  Cl      0.581599      0.264078      6.617220
  C      -1.617746     -3.849844      8.916039
  C      -2.547643     -4.879929      8.938292
  C      -3.057855     -5.420290      7.744714
  C      -4.183765     -6.371719      7.803338
  O      -4.874376     -6.779628      6.909819
  F      -4.453976     -6.772804      9.084310
  H      -0.052001     -3.215945      2.949318
  H      -0.461658      1.079970      2.932497
  H      -2.916910      0.830543      2.568280
  H      -6.424275     -5.187068      6.011550
  H     -10.076893     -2.906754      5.698757
  H      -9.789297     -2.879426      3.222987
  H      -1.255399     -3.539053      5.536014
  H      -1.241439     -3.417688      9.843251
  H      -2.922217     -5.251514      9.890299
  N      -4.522821     -3.292163      5.207922
  H      -4.923764     -3.010539      6.111922
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.212222252362
  N      -2.591263     -3.778525      2.665954
  C      -2.175096     -4.659045      1.566586
  C      -2.259831     -6.106191      2.010199
  N      -3.508552     -6.336333      2.792776
  C      -4.676589     -6.631175      1.931179
  C      -5.936573     -6.404735      2.738204
  N      -5.766617     -5.197165      3.558000
  Mo     -4.002306     -4.381941      3.953880
  N      -2.996836     -5.466101      5.251079
  C      -2.493318     -6.810802      4.956906
  C      -3.302138     -7.391370      3.817691
  H      -2.592402     -7.461005      5.838918
  H      -1.414568     -6.755947      4.722384
  H      -4.284316     -7.696531      4.198133
  H      -2.809962     -8.271167      3.372573
  H      -6.795910     -6.308199      2.062459
  H      -6.157819     -7.255337      3.407689
  H      -4.651271     -5.941357      1.075922
  H      -4.620646     -7.663246      1.546774
  H      -1.142294     -4.432876      1.256604
  H      -2.814212     -4.468511      0.685531
  H      -1.412468     -6.333745      2.668712
  H      -2.217238     -6.793779      1.150401
  C      -2.055702     -2.483771      2.685832
  C      -0.675523     -2.325038      2.857145
  C      -0.112943     -1.054537      2.987582
  C       1.331837     -0.883780      3.304489
  O       1.996430      0.064538      2.949544
  C       1.952557     -1.980894      4.232707
  O       1.307997     -2.725873      4.920663
  Cl      3.708739     -1.928387      4.266455
  C      -0.913748      0.094066      2.858975
  C      -2.277569     -0.044463      2.660372
  C      -2.866047     -1.321708      2.594518
  C      -4.308467     -1.478943      2.421527
  O      -4.983152     -2.464668      2.629641
  F      -4.928818     -0.359903      1.978351
  C      -6.965502     -4.610458      4.041802
  C      -7.147957     -4.623961      5.431495
  C      -8.242590     -4.011687      6.039642
  C      -8.422655     -4.036243      7.512901
  O      -9.489653     -3.874466      8.067994
  C      -7.129658     -4.204941      8.371739
  O      -6.024331     -3.901861      8.008800
  Cl     -7.462324     -4.788807      9.996845
  C      -9.222173     -3.396391      5.240495
  C      -9.065333     -3.386771      3.866022
  C      -7.944905     -3.972130      3.237913
  C      -7.904939     -3.783705      1.767224
  O      -8.773009     -3.337941      1.077461
  F      -6.729295     -4.189103      1.177844
  C      -2.580038     -4.941994      6.502065
  C      -1.661226     -3.887562      6.506539
  C      -1.220577     -3.324843      7.709194
  C      -0.304572     -2.149111      7.734269
  O       0.567568     -1.989396      8.558386
  C      -0.623980     -1.034770      6.687738
  O      -1.609944     -1.001991      6.010783
  Cl      0.610538      0.239787      6.643834
  C      -1.649435     -3.855103      8.933890
  C      -2.575901     -4.888002      8.943443
  C      -3.073114     -5.426104      7.743060
  C      -4.194326     -6.383648      7.787140
  O      -4.880477     -6.782191      6.886066
  F      -4.467606     -6.800256      9.061915
  H      -0.057860     -3.217378      2.942704
  H      -0.456231      1.078401      2.951820
  H      -2.911018      0.837671      2.579185
  H      -6.414115     -5.172918      6.017139
  H     -10.085230     -2.923160      5.708071
  H      -9.802373     -2.893199      3.233008
  H      -1.269705     -3.521871      5.557174
  H      -1.282893     -3.425838      9.866150
  H      -2.958791     -5.263943      9.890281
  N      -4.481305     -3.262338      5.187425
  H      -4.872933     -2.972847      6.093470
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.215815415952
  N      -2.599444     -3.773523      2.660686
  C      -2.178954     -4.655915      1.562080
  C      -2.256272     -6.102530      2.012446
  N      -3.504667     -6.335082      2.795833
  C      -4.674231     -6.625519      1.933089
  C      -5.933820     -6.395522      2.741117
  N      -5.764808     -5.181692      3.552882
  Mo     -3.990991     -4.377851      3.945782
  N      -2.995357     -5.455459      5.251430
  C      -2.487115     -6.802054      4.958369
  C      -3.297093     -7.388981      3.821764
  H      -2.577837     -7.449217      5.842956
  H      -1.410262     -6.740050      4.718125
  H      -4.278818     -7.691805      4.205208
  H      -2.806144     -8.270195      3.378423
  H      -6.794795     -6.305885      2.065680
  H      -6.150985     -7.243085      3.415786
  H      -4.647300     -5.933177      1.079885
  H      -4.621051     -7.656510      1.545784
  H      -1.147127     -4.426184      1.252302
  H      -2.818363     -4.469458      0.680897
  H      -1.408243     -6.320823      2.672984
  H      -2.207582     -6.794694      1.156773
  C      -2.063079     -2.476537      2.681753
  C      -0.683332     -2.324929      2.857596
  C      -0.114931     -1.057474      2.993404
  C       1.334489     -0.892852      3.293672
  O       1.993585      0.060325      2.940704
  C       1.967072     -1.998107      4.201618
  O       1.331699     -2.740050      4.901267
  Cl      3.724032     -1.967046      4.186684
  C      -0.912485      0.093813      2.877741
  C      -2.276529     -0.038777      2.672980
  C      -2.868926     -1.312664      2.589295
  C      -4.311828     -1.460766      2.386178
  O      -4.995914     -2.441960      2.575698
  F      -4.909246     -0.334936      1.926380
  C      -6.965837     -4.604289      4.046055
  C      -7.153354     -4.629468      5.434332
  C      -8.247253     -4.019731      6.042212
  C      -8.414575     -4.035253      7.517128
  O      -9.474584     -3.870073      8.084156
  C      -7.111404     -4.193886      8.360171
  O      -6.016469     -3.861303      7.991488
  Cl     -7.416072     -4.809395      9.979666
  C      -9.229723     -3.406803      5.244917
  C      -9.074979     -3.396356      3.870465
  C      -7.950884     -3.975456      3.242812
  C      -7.921252     -3.804831      1.769424
  O      -8.806262     -3.394956      1.078753
  F      -6.779764     -4.283089      1.170021
  C      -2.585490     -4.937493      6.508144
  C      -1.670363     -3.879386      6.523925
  C      -1.238428     -3.322130      7.732236
  C      -0.317587     -2.150475      7.769819
  O       0.541469     -1.995212      8.608571
  C      -0.611759     -1.035055      6.717820
  O      -1.591072     -0.991567      6.031294
  Cl      0.645447      0.216304      6.673413
  C      -1.675664     -3.858979      8.951291
  C      -2.598994     -4.894076      8.948940
  C      -3.084638     -5.429589      7.742378
  C      -4.202302     -6.391863      7.772651
  O      -4.883775     -6.781104      6.864203
  F      -4.476338     -6.825707      9.040945
  H      -0.069416     -3.219650      2.940397
  H      -0.452278      1.075743      2.980578
  H      -2.906161      0.846171      2.595281
  H      -6.405621     -5.155283      6.023511
  H     -10.092844     -2.935283      5.714000
  H      -9.816328     -2.909208      3.237932
  H      -1.281171     -3.503720      5.577693
  H      -1.317974     -3.432680      9.888120
  H      -2.989721     -5.273932      9.890831
  N      -4.441085     -3.232351      5.167378
  H      -4.805355     -2.930924      6.081078
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.217344176853
  N      -2.604280     -3.775966      2.654023
  C      -2.178609     -4.662565      1.560302
  C      -2.251153     -6.105955      2.022669
  N      -3.500712     -6.336632      2.805057
  C      -4.669447     -6.625771      1.941047
  C      -5.928755     -6.393745      2.748438
  N      -5.762019     -5.169833      3.543373
  Mo     -3.981573     -4.377916      3.937000
  N      -2.997373     -5.448387      5.253646
  C      -2.484081     -6.794176      4.964806
  C      -3.295890     -7.386899      3.833480
  H      -2.567274     -7.437115      5.852805
  H      -1.409086     -6.726303      4.718545
  H      -4.278121     -7.684857      4.219471
  H      -2.806991     -8.270943      3.393827
  H      -6.791011     -6.317211      2.073559
  H      -6.139296     -7.234627      3.433559
  H      -4.641393     -5.932667      1.088468
  H      -4.616521     -7.656589      1.553649
  H      -1.147205     -4.430292      1.251748
  H      -2.817790     -4.483311      0.677890
  H      -1.403916     -6.313157      2.687707
  H      -2.196126     -6.806000      1.173894
  C      -2.068217     -2.476606      2.677193
  C      -0.689388     -2.325156      2.861466
  C      -0.120952     -1.056832      2.996547
  C       1.331118     -0.887971      3.283146
  O       1.979402      0.073362      2.931929
  C       1.979051     -1.989581      4.182969
  O       1.354527     -2.737303      4.885930
  Cl      3.734182     -1.998062      4.094334
  C      -0.919622      0.093379      2.883221
  C      -2.282651     -0.039985      2.672425
  C      -2.873513     -1.313502      2.579916
  C      -4.314814     -1.458986      2.353413
  O      -5.002683     -2.438560      2.528122
  F      -4.897462     -0.331786      1.877266
  C      -6.961772     -4.596623      4.045090
  C      -7.151742     -4.635984      5.432873
  C      -8.245738     -4.029902      6.044024
  C      -8.404093     -4.040433      7.520062
  O      -9.458891     -3.868799      8.094872
  C      -7.093776     -4.185759      8.353309
  O      -6.008734     -3.823026      7.984040
  Cl     -7.370871     -4.860231      9.954932
  C      -9.231176     -3.416635      5.250840
  C      -9.077021     -3.397263      3.876644
  C      -7.949911     -3.967677      3.245503
  C      -7.926685     -3.790146      1.771901
  O      -8.809511     -3.361561      1.089390
  F      -6.789832     -4.264265      1.161310
  C      -2.600606     -4.934093      6.514233
  C      -1.692903     -3.870325      6.538733
  C      -1.267027     -3.317774      7.751037
  C      -0.340591     -2.151027      7.796404
  O       0.509746     -1.998954      8.644798
  C      -0.605731     -1.042927      6.729752
  O      -1.586469     -0.981663      6.046478
  Cl      0.679635      0.177974      6.672745
  C      -1.708670     -3.860982      8.965936
  C      -2.625903     -4.901359      8.954631
  C      -3.100599     -5.436837      7.743418
  C      -4.205821     -6.414031      7.764541
  O      -4.878085     -6.807865      6.851129
  F      -4.463748     -6.875272      9.026223
  H      -0.075465     -3.219576      2.947486
  H      -0.461006      1.075579      2.990622
  H      -2.912404      0.844773      2.593619
  H      -6.393030     -5.145668      6.021864
  H     -10.094375     -2.948895      5.723636
  H      -9.820457     -2.909588      3.247060
  H      -1.307195     -3.486100      5.594854
  H      -1.357098     -3.437201      9.906200
  H      -3.019035     -5.287662      9.892925
  N      -4.409944     -3.211313      5.148230
  H      -4.750329     -2.881920      6.061097
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.218610347605
  N      -2.609250     -3.781406      2.642776
  C      -2.180486     -4.672127      1.553838
  C      -2.249285     -6.111761      2.028318
  N      -3.498843     -6.338866      2.811940
  C      -4.667285     -6.625247      1.945862
  C      -5.926974     -6.390915      2.750573
  N      -5.761910     -5.159609      3.531033
  Mo     -3.976979     -4.379137      3.929637
  N      -3.001314     -5.448422      5.257992
  C      -2.484042     -6.791935      4.968845
  C      -3.297528     -7.386993      3.841808
  H      -2.559562     -7.433432      5.858240
  H      -1.410901     -6.719573      4.715859
  H      -4.280313     -7.680534      4.229600
  H      -2.810428     -8.273089      3.404158
  H      -6.789495     -6.322775      2.074868
  H      -6.133705     -7.225969      3.444069
  H      -4.637014     -5.929611      1.095352
  H      -4.614981     -7.655423      1.556742
  H      -1.149769     -4.437401      1.245349
  H      -2.821623     -4.500348      0.671622
  H      -1.401872     -6.308749      2.696267
  H      -2.191519     -6.819786      1.186319
  C      -2.072341     -2.481094      2.670626
  C      -0.694715     -2.327685      2.866171
  C      -0.128225     -1.058168      3.002005
  C       1.323684     -0.885939      3.287263
  O       1.967679      0.080669      2.942554
  C       1.985670     -2.006222      4.152711
  O       1.374821     -2.733513      4.887707
  Cl      3.740236     -2.001298      4.047618
  C      -0.927611      0.091101      2.884003
  C      -2.288748     -0.044452      2.663756
  C      -2.877439     -1.318547      2.567102
  C      -4.317059     -1.462155      2.326836
  O      -5.008133     -2.440182      2.492419
  F      -4.891874     -0.332518      1.847107
  C      -6.957560     -4.587837      4.041569
  C      -7.145642     -4.636799      5.428740
  C      -8.239887     -4.031484      6.043151
  C      -8.391688     -4.034165      7.520655
  O      -9.442009     -3.855544      8.101096
  C      -7.076619     -4.176921      8.347715
  O      -6.002414     -3.776285      7.987616
  Cl     -7.334638     -4.909414      9.928170
  C      -9.227616     -3.416511      5.254551
  C      -9.074200     -3.389673      3.879954
  C      -7.946827     -3.957156      3.246286
  C      -7.924792     -3.777541      1.772389
  O      -8.790442     -3.305967      1.095844
  F      -6.791369     -4.256209      1.158975
  C      -2.614643     -4.936254      6.520027
  C      -1.718172     -3.863339      6.548142
  C      -1.292662     -3.313516      7.761603
  C      -0.367358     -2.146008      7.808348
  O       0.470367     -1.984345      8.667598
  C      -0.617787     -1.047034      6.727848
  O      -1.609802     -0.967523      6.063286
  Cl      0.667662      0.173402      6.680663
  C      -1.727124     -3.865775      8.975275
  C      -2.632886     -4.916419      8.961158
  C      -3.103388     -5.453014      7.748679
  C      -4.189012     -6.452568      7.770647
  O      -4.873169     -6.840325      6.863235
  F      -4.431955     -6.921285      9.032694
  H      -0.080379     -3.221772      2.959793
  H      -0.471482      1.074238      2.994653
  H      -2.919278      0.839646      2.581698
  H      -6.379890     -5.137815      6.015976
  H     -10.090077     -2.951940      5.732056
  H      -9.818210     -2.900699      3.251852
  H      -1.341225     -3.470294      5.604758
  H      -1.376183     -3.443676      9.916690
  H      -3.018375     -5.312580      9.898767
  N      -4.387908     -3.199405      5.132576
  H      -4.688730     -2.836596      6.045605
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.219210710723
  N      -2.622861     -3.792817      2.628665
  C      -2.188375     -4.679466      1.540328
  C      -2.246932     -6.115709      2.027358
  N      -3.492346     -6.336914      2.817668
  C      -4.659097     -6.624923      1.944231
  C      -5.923085     -6.389935      2.740387
  N      -5.763879     -5.156032      3.511005
  Mo     -3.981681     -4.378818      3.925959
  N      -3.006082     -5.452681      5.275270
  C      -2.485568     -6.793010      4.978450
  C      -3.293734     -7.385205      3.848422
  H      -2.557231     -7.435136      5.867211
  H      -1.413564     -6.717865      4.720694
  H      -4.277740     -7.677865      4.233790
  H      -2.804521     -8.269877      3.409819
  H      -6.784400     -6.322886      2.060946
  H      -6.126862     -7.222930      3.437518
  H      -4.627338     -5.923609      1.098222
  H      -4.600226     -7.653892      1.553359
  H      -1.159989     -4.435646      1.232008
  H      -2.836655     -4.515214      0.662392
  H      -1.395822     -6.300277      2.694212
  H      -2.192203     -6.832272      1.192420
  C      -2.089060     -2.490735      2.666583
  C      -0.712411     -2.331706      2.877010
  C      -0.147632     -1.061197      3.009817
  C       1.302211     -0.884615      3.304883
  O       1.939836      0.093321      2.980985
  C       1.973805     -2.012625      4.156366
  O       1.363710     -2.766304      4.863849
  Cl      3.723115     -2.048878      3.987787
  C      -0.946413      0.087365      2.874801
  C      -2.305153     -0.052849      2.642888
  C      -2.892657     -1.328275      2.551090
  C      -4.331888     -1.466849      2.308653
  O      -5.026499     -2.444274      2.469390
  F      -4.905094     -0.333786      1.840971
  C      -6.947999     -4.575152      4.032569
  C      -7.120295     -4.626283      5.419723
  C      -8.212950     -4.016568      6.035570
  C      -8.365965     -4.013320      7.516977
  O      -9.410275     -3.816413      8.100149
  C      -7.050360     -4.183050      8.342774
  O      -5.978158     -3.776298      7.988460
  Cl     -7.310524     -4.958713      9.905276
  C      -9.204095     -3.395803      5.256178
  C      -9.058269     -3.365574      3.879897
  C      -7.935438     -3.941557      3.244612
  C      -7.906188     -3.762512      1.769574
  O      -8.746480     -3.247096      1.092423
  F      -6.775634     -4.258516      1.164885
  C      -2.630614     -4.938384      6.534406
  C      -1.748263     -3.852996      6.566968
  C      -1.325602     -3.303132      7.782044
  C      -0.410416     -2.128426      7.829461
  O       0.411572     -1.945951      8.699526
  C      -0.654609     -1.037141      6.733502
  O      -1.635858     -0.972985      6.051611
  Cl      0.658387      0.150347      6.643874
  C      -1.749486     -3.865991      8.994896
  C      -2.639056     -4.930687      8.977905
  C      -3.105634     -5.468145      7.764571
  C      -4.172067     -6.490189      7.787107
  O      -4.850658     -6.892355      6.881663
  F      -4.373061     -6.993739      9.044218
  H      -0.098488     -3.225487      2.983152
  H      -0.493223      1.072587      2.981136
  H      -2.936315      0.830161      2.550771
  H      -6.354465     -5.129986      6.005298
  H     -10.061396     -2.933900      5.746019
  H      -9.800178     -2.874064      3.250994
  H      -1.375635     -3.452300      5.625551
  H      -1.399690     -3.444208      9.937231
  H      -3.014101     -5.338697      9.915047
  N      -4.388038     -3.202098      5.134977
  H      -4.562663     -2.760503      6.042876
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.219775441954
  N      -2.609501     -3.790062      2.614353
  C      -2.181211     -4.689002      1.533385
  C      -2.242220     -6.121943      2.027777
  N      -3.487923     -6.340629      2.819041
  C      -4.658774     -6.627162      1.953890
  C      -5.915815     -6.389959      2.757661
  N      -5.753108     -5.143718      3.511470
  Mo     -3.965912     -4.379490      3.922994
  N      -2.999938     -5.454490      5.273333
  C      -2.479000     -6.793488      4.978323
  C      -3.291013     -7.386957      3.851261
  H      -2.546867     -7.440267      5.864358
  H      -1.406712     -6.716963      4.720898
  H      -4.275432     -7.675557      4.238546
  H      -2.805449     -8.275183      3.415466
  H      -6.779965     -6.337853      2.083370
  H      -6.114169     -7.214227      3.466728
  H      -4.629152     -5.929170      1.105322
  H      -4.606316     -7.657125      1.563988
  H      -1.153049     -4.450391      1.219451
  H      -2.830143     -4.531600      0.654055
  H      -1.391206     -6.303436      2.695902
  H      -2.186453     -6.843014      1.196464
  C      -2.070194     -2.491236      2.644164
  C      -0.693824     -2.335315      2.848607
  C      -0.127329     -1.065424      2.974068
  C       1.324504     -0.893147      3.257182
  O       1.961657      0.087345      2.939847
  C       1.989900     -2.018417      4.114398
  O       1.384906     -2.723007      4.875193
  Cl      3.741479     -2.053072      3.956542
  C      -0.925363      0.083803      2.838847
  C      -2.285452     -0.054000      2.613674
  C      -2.874767     -1.329304      2.526833
  C      -4.314552     -1.469949      2.288917
  O      -5.011287     -2.444790      2.451784
  F      -4.888598     -0.335544      1.817553
  C      -6.938521     -4.570268      4.037024
  C      -7.109789     -4.632898      5.424387
  C      -8.205146     -4.038951      6.053419
  C      -8.344894     -4.052994      7.533131
  O      -9.385362     -3.863943      8.127261
  C      -7.023225     -4.228773      8.344549
  O      -5.971715     -3.746185      8.024763
  Cl     -7.274596     -5.026786      9.897160
  C      -9.202365     -3.419365      5.283669
  C      -9.056533     -3.367648      3.907273
  C      -7.933063     -3.921984      3.258121
  C      -7.910643     -3.694387      1.790147
  O      -8.755768     -3.155433      1.138990
  F      -6.789478     -4.174803      1.156717
  C      -2.640048     -4.940481      6.539655
  C      -1.768698     -3.846395      6.586349
  C      -1.369382     -3.292544      7.807055
  C      -0.468429     -2.107127      7.867723
  O       0.322296     -1.905018      8.762161
  C      -0.701585     -1.024543      6.763263
  O      -1.661131     -0.985376      6.048996
  Cl      0.632442      0.137020      6.644422
  C      -1.803515     -3.862332      9.012911
  C      -2.682689     -4.935515      8.982922
  C      -3.127909     -5.475329      7.762627
  C      -4.190278     -6.500327      7.768603
  O      -4.861349     -6.896597      6.854577
  F      -4.399975     -7.016232      9.019061
  H      -0.080687     -3.229765      2.955144
  H      -0.469673      1.068380      2.940249
  H      -2.915543      0.829677      2.521543
  H      -6.334163     -5.133419      6.000890
  H     -10.062741     -2.968683      5.778308
  H      -9.801850     -2.866345      3.289661
  H      -1.390169     -3.441287      5.648928
  H      -1.473101     -3.436717      9.960469
  H      -3.069530     -5.345712      9.914230
  N      -4.349017     -3.178163      5.111875
  H      -4.560431     -2.738520      6.015398
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.219470526443
  N      -2.604216     -3.789620      2.605752
  C      -2.183681     -4.692369      1.524697
  C      -2.246399     -6.126233      2.016416
  N      -3.490704     -6.342643      2.810283
  C      -4.664914     -6.628204      1.952002
  C      -5.916326     -6.390380      2.763571
  N      -5.746976     -5.139731      3.514853
  Mo     -3.961741     -4.380745      3.925741
  N      -2.999602     -5.463381      5.269844
  C      -2.480087     -6.801554      4.969538
  C      -3.294951     -7.392211      3.840063
  H      -2.546180     -7.457827      5.849241
  H      -1.406953     -6.723499      4.714605
  H      -4.280020     -7.680179      4.226780
  H      -2.812113     -8.281049      3.403011
  H      -6.781845     -6.340532      2.093601
  H      -6.115364     -7.211982      3.475339
  H      -4.637391     -5.931956      1.102351
  H      -4.616618     -7.658186      1.561780
  H      -1.156267     -4.456631      1.205491
  H      -2.834183     -4.535789      0.645726
  H      -1.393708     -6.311600      2.681728
  H      -2.194883     -6.846095      1.183728
  C      -2.056943     -2.496402      2.634633
  C      -0.681813     -2.351973      2.841090
  C      -0.106200     -1.086506      2.965103
  C       1.344720     -0.922507      3.258767
  O       1.990726      0.052356      2.940643
  C       1.993219     -2.036956      4.140360
  O       1.386207     -2.701727      4.935299
  Cl      3.747156     -2.076842      4.001124
  C      -0.895288      0.067093      2.818563
  C      -2.257222     -0.059901      2.597123
  C      -2.857207     -1.331023      2.516951
  C      -4.301545     -1.465502      2.297758
  O      -5.002548     -2.436767      2.465328
  F      -4.877980     -0.325516      1.834842
  C      -6.933715     -4.566668      4.039658
  C      -7.098103     -4.616343      5.429702
  C      -8.191559     -4.026463      6.064741
  C      -8.326935     -4.051931      7.541587
  O      -9.365531     -3.852171      8.137200
  C      -7.006030     -4.214331      8.351819
  O      -5.949344     -3.750880      8.019135
  Cl     -7.229838     -5.102872      9.858967
  C      -9.192210     -3.411208      5.298012
  C      -9.054310     -3.362258      3.921668
  C      -7.938790     -3.915754      3.263005
  C      -7.939369     -3.679792      1.796866
  O      -8.801497     -3.145155      1.166502
  F      -6.866510     -4.215092      1.126667
  C      -2.634715     -4.944928      6.536263
  C      -1.776693     -3.839829      6.583352
  C      -1.391376     -3.275113      7.803323
  C      -0.518365     -2.068823      7.867127
  O       0.267637     -1.851955      8.762676
  C      -0.734524     -1.011207      6.737521
  O      -1.727134     -0.928773      6.072735
  Cl      0.521341      0.240130      6.730366
  C      -1.817378     -3.851993      9.008538
  C      -2.677446     -4.940240      8.978660
  C      -3.113684     -5.486399      7.758202
  C      -4.161713     -6.523936      7.758648
  O      -4.839750     -6.908175      6.844820
  F      -4.383531     -7.033884      9.009054
  H      -0.077058     -3.250135      2.948698
  H      -0.430999      1.047878      2.913773
  H      -2.880044      0.828014      2.502235
  H      -6.324568     -5.123914      6.002990
  H     -10.052705     -2.962788      5.793670
  H      -9.804954     -2.860986      3.310644
  H      -1.399577     -3.435272      5.644539
  H      -1.497521     -3.418900      9.955868
  H      -3.059181     -5.355304      9.909344
  N      -4.329539     -3.166922      5.105226
  H      -4.549448     -2.730572      6.011753
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.220975744687
  N      -2.614729     -3.789079      2.608614
  C      -2.188770     -4.690577      1.530385
  C      -2.245934     -6.122424      2.028583
  N      -3.490310     -6.338620      2.820811
  C      -4.663284     -6.621065      1.957122
  C      -5.917918     -6.381308      2.763354
  N      -5.748579     -5.133351      3.513349
  Mo     -3.963324     -4.377604      3.927916
  N      -3.003674     -5.456853      5.278697
  C      -2.478852     -6.792341      4.977253
  C      -3.293204     -7.386544      3.851241
  H      -2.537203     -7.446569      5.858483
  H      -1.408037     -6.708394      4.716381
  H      -4.276746     -7.675308      4.240427
  H      -2.808835     -8.274814      3.415034
  H      -6.784390     -6.326688      2.090417
  H      -6.119146     -7.202479      3.474536
  H      -4.631897     -5.921079      1.110393
  H      -4.615607     -7.649623      1.563320
  H      -1.162503     -4.450855      1.211526
  H      -2.840107     -4.538348      0.651868
  H      -1.394138     -6.300871      2.696691
  H      -2.189871     -6.845832      1.199584
  C      -2.072046     -2.491827      2.640090
  C      -0.697517     -2.338569      2.853683
  C      -0.129620     -1.068558      2.980490
  C       1.319540     -0.893022      3.277165
  O       1.957313      0.089284      2.965870
  C       1.992024     -2.024937      4.115876
  O       1.400957     -2.724944      4.891240
  Cl      3.734958     -2.106130      3.883174
  C      -0.924938      0.080190      2.833084
  C      -2.283813     -0.055180      2.601008
  C      -2.875618     -1.329238      2.515791
  C      -4.316700     -1.466711      2.282140
  O      -5.016418     -2.438681      2.444605
  F      -4.889720     -0.326863      1.816825
  C      -6.933722     -4.563371      4.041390
  C      -7.102608     -4.607221      5.428840
  C      -8.198136     -4.008541      6.053570
  C      -8.337896     -4.014450      7.531407
  O      -9.374610     -3.800756      8.124872
  C      -7.022152     -4.192132      8.345279
  O      -5.965223     -3.721922      8.024050
  Cl     -7.251220     -5.106043      9.837471
  C      -9.193779     -3.394919      5.277643
  C      -9.049361     -3.358455      3.901161
  C      -7.931331     -3.925921      3.257137
  C      -7.911842     -3.737859      1.784840
  O      -8.722524     -3.154541      1.128395
  F      -6.825574     -4.298948      1.158410
  C      -2.644095     -4.947178      6.546865
  C      -1.788910     -3.841141      6.597063
  C      -1.391078     -3.288873      7.818439
  C      -0.508192     -2.090277      7.883367
  O       0.270670     -1.874781      8.785628
  C      -0.720504     -1.026687      6.758836
  O      -1.701409     -0.951377      6.076255
  Cl      0.589879      0.163668      6.684526
  C      -1.807527     -3.876289      9.022223
  C      -2.664083     -4.967135      8.989419
  C      -3.108168     -5.504809      7.767813
  C      -4.144206     -6.555139      7.770976
  O      -4.835343     -6.933581      6.864518
  F      -4.333463     -7.088196      9.016904
  H      -0.087678     -3.233325      2.967320
  H      -0.467512      1.063852      2.932247
  H      -2.911370      0.829132      2.502644
  H      -6.329177     -5.105329      6.009882
  H     -10.054739     -2.940113      5.766840
  H      -9.796081     -2.865063      3.279670
  H      -1.421354     -3.428678      5.658818
  H      -1.478116     -3.452764      9.970632
  H      -3.034077     -5.394233      9.919585
  N      -4.324492     -3.152851      5.104343
  H      -4.536844     -2.647456      5.972976
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.221177640989
  N      -2.619604     -3.793652      2.599520
  C      -2.188312     -4.696314      1.524977
  C      -2.238230     -6.125371      2.032447
  N      -3.481931     -6.340149      2.825631
  C      -4.653910     -6.628636      1.960129
  C      -5.910644     -6.385360      2.763449
  N      -5.747342     -5.128374      3.498881
  Mo     -3.964277     -4.375263      3.923636
  N      -3.008029     -5.451554      5.287464
  C      -2.476654     -6.784985      4.986974
  C      -3.284083     -7.384201      3.860360
  H      -2.531472     -7.437169      5.869526
  H      -1.406519     -6.696127      4.725291
  H      -4.267650     -7.674597      4.248116
  H      -2.795144     -8.272054      3.427901
  H      -6.778352     -6.340534      2.091067
  H      -6.106149     -7.199758      3.483976
  H      -4.623940     -5.930815      1.111275
  H      -4.602613     -7.658753      1.570678
  H      -1.163398     -4.451997      1.205243
  H      -2.841710     -4.551286      0.646996
  H      -1.386106     -6.294573      2.702388
  H      -2.179026     -6.854418      1.208518
  C      -2.081184     -2.494146      2.631556
  C      -0.707637     -2.335458      2.851999
  C      -0.143738     -1.063646      2.977101
  C       1.303804     -0.887200      3.279329
  O       1.936175      0.108082      2.999512
  C       1.982690     -2.041942      4.080991
  O       1.395829     -2.755400      4.846845
  Cl      3.718834     -2.142682      3.805073
  C      -0.940933      0.083317      2.824391
  C      -2.297785     -0.057064      2.581871
  C      -2.885543     -1.333085      2.496781
  C      -4.325423     -1.471609      2.257068
  O      -5.025049     -2.444024      2.418800
  F      -4.897173     -0.331800      1.793019
  C      -6.929602     -4.556345      4.033040
  C      -7.091748     -4.609298      5.421451
  C      -8.188623     -4.018667      6.052052
  C      -8.327595     -4.028784      7.532169
  O      -9.362697     -3.815227      8.128467
  C      -7.014772     -4.227839      8.345811
  O      -5.973059     -3.700356      8.070084
  Cl     -7.256745     -5.157161      9.828173
  C      -9.188996     -3.403256      5.282367
  C      -9.044085     -3.350028      3.905908
  C      -7.922347     -3.907568      3.256926
  C      -7.883267     -3.676589      1.790126
  O      -8.680919     -3.067435      1.140199
  F      -6.801768     -4.242701      1.159069
  C      -2.657898     -4.941232      6.556280
  C      -1.805664     -3.832451      6.610920
  C      -1.412822     -3.280675      7.834565
  C      -0.529379     -2.083028      7.903127
  O       0.225509     -1.852546      8.822058
  C      -0.713114     -1.033188      6.758950
  O      -1.684407     -0.956792      6.063181
  Cl      0.629223      0.118944      6.660886
  C      -1.833064     -3.869140      9.036766
  C      -2.686494     -4.962240      8.999981
  C      -3.126050     -5.499825      7.776572
  C      -4.165418     -6.548369      7.779830
  O      -4.843822     -6.940732      6.869521
  F      -4.311774     -7.122687      9.013535
  H      -0.095535     -3.229071      2.973661
  H      -0.486624      1.068896      2.922934
  H      -2.927388      0.825498      2.476655
  H      -6.314807     -5.108610      5.997346
  H     -10.050229     -2.955526      5.778413
  H      -9.788316     -2.846921      3.288832
  H      -1.434169     -3.418645      5.674995
  H      -1.507378     -3.445413      9.986796
  H      -3.058919     -5.391023      9.928914
  N      -4.321446     -3.145306      5.090914
  H      -4.438070     -2.685580      5.999029
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.221848279443
  N      -2.616965     -3.796400      2.588730
  C      -2.190511     -4.703159      1.515951
  C      -2.236402     -6.130419      2.028409
  N      -3.476963     -6.344138      2.826843
  C      -4.653081     -6.634413      1.968281
  C      -5.904858     -6.387504      2.777024
  N      -5.739048     -5.122413      3.500543
  Mo     -3.955313     -4.375856      3.924186
  N      -3.002274     -5.453211      5.290201
  C      -2.467480     -6.784658      4.987794
  C      -3.276033     -7.386358      3.862882
  H      -2.516826     -7.439743      5.868697
  H      -1.397931     -6.691568      4.724436
  H      -4.258817     -7.676750      4.252949
  H      -2.787408     -8.275031      3.431624
  H      -6.775556     -6.350238      2.109785
  H      -6.095695     -7.195743      3.505731
  H      -4.626899     -5.939669      1.116886
  H      -4.604739     -7.665720      1.581558
  H      -1.167646     -4.458755      1.189300
  H      -2.848381     -4.563031      0.640222
  H      -1.381525     -6.295672      2.695953
  H      -2.178701     -6.862440      1.206859
  C      -2.077339     -2.497520      2.617083
  C      -0.704177     -2.339921      2.837239
  C      -0.138988     -1.068359      2.958949
  C       1.308771     -0.892600      3.260188
  O       1.936869      0.110697      2.998778
  C       1.988753     -2.050118      4.054863
  O       1.412904     -2.739129      4.850930
  Cl      3.722948     -2.156166      3.763661
  C      -0.935079      0.078789      2.802413
  C      -2.292263     -0.060613      2.560467
  C      -2.881460     -1.336393      2.478976
  C      -4.322487     -1.474007      2.244050
  O      -5.023210     -2.445002      2.407740
  F      -4.894532     -0.332849      1.780963
  C      -6.920463     -4.550603      4.037600
  C      -7.078037     -4.601432      5.426965
  C      -8.174479     -4.014579      6.062065
  C      -8.305930     -4.029159      7.541735
  O      -9.335701     -3.807631      8.145063
  C      -6.989102     -4.223761      8.346629
  O      -5.954719     -3.681500      8.072759
  Cl     -7.192238     -5.247981      9.772399
  C      -9.178631     -3.401155      5.296951
  C      -9.036435     -3.342632      3.920598
  C      -7.916475     -3.895259      3.265716
  C      -7.880284     -3.639057      1.802619
  O      -8.673520     -3.007142      1.169743
  F      -6.832040     -4.237968      1.146728
  C      -2.664046     -4.945504      6.563687
  C      -1.826161     -3.826182      6.630371
  C      -1.452547     -3.272739      7.859202
  C      -0.584373     -2.064788      7.939997
  O       0.139113     -1.815218      8.879233
  C      -0.744275     -1.027558      6.781730
  O      -1.701715     -0.957562      6.066094
  Cl      0.620031      0.096800      6.670801
  C      -1.877339     -3.870649      9.055320
  C      -2.713753     -4.976546      9.006836
  C      -3.133270     -5.516701      7.777419
  C      -4.153960     -6.583451      7.766518
  O      -4.839302     -6.961798      6.855241
  F      -4.317028     -7.151051      9.001218
  H      -0.093470     -3.233921      2.961432
  H      -0.479278      1.064078      2.897502
  H      -2.920899      0.822303      2.452754
  H      -6.299049     -5.101689      6.000570
  H     -10.039684     -2.956327      5.795941
  H      -9.781689     -2.834830      3.308188
  H      -1.451344     -3.406027      5.698381
  H      -1.567281     -3.445035     10.009763
  H      -3.088087     -5.414615      9.930693
  N      -4.294570     -3.132358      5.080824
  H      -4.436133     -2.592205      5.940848
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.222142835029
  N      -2.615244     -3.793968      2.584510
  C      -2.194899     -4.702788      1.511192
  C      -2.237452     -6.130115      2.023476
  N      -3.475375     -6.345203      2.825390
  C      -4.655425     -6.632978      1.973181
  C      -5.902768     -6.383010      2.787033
  N      -5.730138     -5.116205      3.509004
  Mo     -3.946848     -4.375318      3.928648
  N      -2.998130     -5.454298      5.289035
  C      -2.460287     -6.784191      4.983685
  C      -3.271625     -7.387889      3.860048
  H      -2.503282     -7.443919      5.861647
  H      -1.391475     -6.685345      4.719117
  H      -4.253328     -7.679297      4.252389
  H      -2.783767     -8.276659      3.428705
  H      -6.775555     -6.344080      2.123265
  H      -6.095091     -7.189175      3.517381
  H      -4.630101     -5.939806      1.120822
  H      -4.613350     -7.664263      1.586070
  H      -1.174230     -4.458526      1.177513
  H      -2.856333     -4.564881      0.637469
  H      -1.380157     -6.294928      2.688201
  H      -2.180671     -6.861645      1.201496
  C      -2.072727     -2.496040      2.609223
  C      -0.699971     -2.342024      2.827749
  C      -0.132029     -1.070939      2.947374
  C       1.316251     -0.893513      3.246641
  O       1.939442      0.115687      2.994993
  C       2.002416     -2.047293      4.036713
  O       1.442717     -2.722116      4.855959
  Cl      3.724176     -2.188176      3.687172
  C      -0.926642      0.076170      2.787734
  C      -2.284542     -0.060121      2.549104
  C      -2.876712     -1.334599      2.470511
  C      -4.319464     -1.471243      2.240912
  O      -5.020718     -2.441001      2.405665
  F      -4.891667     -0.328606      1.776460
  C      -6.913289     -4.548041      4.045778
  C      -7.072794     -4.587499      5.435227
  C      -8.168686     -3.997409      6.067739
  C      -8.296616     -4.006861      7.545221
  O      -9.322180     -3.767314      8.150369
  C      -6.986103     -4.220328      8.348029
  O      -5.957906     -3.649952      8.108576
  Cl     -7.200553     -5.265727      9.756727
  C      -9.170259     -3.386445      5.298167
  C      -9.028733     -3.338282      3.922044
  C      -7.913960     -3.899879      3.269066
  C      -7.890841     -3.672035      1.802132
  O      -8.647279     -2.991825      1.175536
  F      -6.886892     -4.334618      1.139050
  C      -2.663571     -4.951572      6.567291
  C      -1.835712     -3.826051      6.642879
  C      -1.474877     -3.273115      7.875332
  C      -0.623281     -2.054156      7.967281
  O       0.075793     -1.791300      8.921782
  C      -0.761851     -1.028453      6.799879
  O      -1.728722     -0.930451      6.099479
  Cl      0.588420      0.114422      6.729088
  C      -1.898140     -3.882627      9.066189
  C      -2.719177     -4.999276      9.008685
  C      -3.127918     -5.536888      7.774500
  C      -4.132836     -6.616937      7.750482
  O      -4.825738     -6.978743      6.838452
  F      -4.290766     -7.201204      8.977225
  H      -0.091713     -3.236429      2.950911
  H      -0.468272      1.060109      2.880075
  H      -2.911055      0.823573      2.440218
  H      -6.295017     -5.086317      6.012104
  H     -10.032084     -2.938011      5.791723
  H      -9.776467     -2.836293      3.308264
  H      -1.461881     -3.400721      5.712982
  H      -1.598679     -3.457402     10.023682
  H      -3.091205     -5.447345      9.928145
  N      -4.267954     -3.113980      5.074613
  H      -4.432711     -2.551828      5.918874
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.222451015030
  N      -2.618970     -3.795448      2.578317
  C      -2.200077     -4.705325      1.505785
  C      -2.234355     -6.130667      2.024028
  N      -3.468487     -6.346003      2.830866
  C      -4.651666     -6.638010      1.983482
  C      -5.897131     -6.383172      2.799514
  N      -5.723949     -5.109608      3.509940
  Mo     -3.941918     -4.371955      3.930275
  N      -2.995849     -5.447414      5.295112
  C      -2.449768     -6.774358      4.989136
  C      -3.258924     -7.384954      3.867899
  H      -2.484814     -7.433602      5.867529
  H      -1.382585     -6.667352      4.721589
  H      -4.238668     -7.679815      4.262464
  H      -2.767373     -8.272712      3.438727
  H      -6.773254     -6.349649      2.139225
  H      -6.085200     -7.183231      3.537487
  H      -4.629386     -5.948704      1.127834
  H      -4.611144     -7.671011      1.600879
  H      -1.182316     -4.457710      1.165898
  H      -2.866526     -4.573026      0.635084
  H      -1.374233     -6.288888      2.686735
  H      -2.177163     -6.865489      1.205047
  C      -2.079276     -2.495818      2.599088
  C      -0.707316     -2.339728      2.818462
  C      -0.140522     -1.067869      2.934339
  C       1.307245     -0.890122      3.234433
  O       1.928566      0.124477      2.999150
  C       2.004403     -2.063865      3.981173
  O       1.469931     -2.726802      4.826531
  Cl      3.713406     -2.216593      3.574614
  C      -0.935782      0.077947      2.770255
  C      -2.293024     -0.060557      2.528215
  C      -2.883871     -1.335872      2.452845
  C      -4.326513     -1.473763      2.220760
  O      -5.027188     -2.443435      2.387322
  F      -4.897881     -0.331760      1.753746
  C      -6.905695     -4.540990      4.050050
  C      -7.063211     -4.578415      5.439878
  C      -8.159779     -3.989331      6.072577
  C      -8.285954     -3.993202      7.550598
  O      -9.306422     -3.734549      8.156930
  C      -6.979631     -4.211340      8.355204
  O      -5.951433     -3.638290      8.123471
  Cl     -7.167440     -5.353705      9.691917
  C      -9.162090     -3.379799      5.302059
  C      -9.018928     -3.329111      3.926062
  C      -7.903167     -3.890722      3.274255
  C      -7.866943     -3.653435      1.809336
  O      -8.587799     -2.932550      1.186133
  F      -6.888154     -4.352842      1.146078
  C      -2.674097     -4.949596      6.578459
  C      -1.853786     -3.819221      6.666848
  C      -1.508853     -3.269284      7.905266
  C      -0.668033     -2.044293      8.011243
  O      -0.003712     -1.765270      8.986124
  C      -0.774501     -1.030076      6.831539
  O      -1.726122     -0.932137      6.110130
  Cl      0.613175      0.064276      6.738817
  C      -1.939014     -3.887530      9.089319
  C      -2.749154     -5.011059      9.019123
  C      -3.143759     -5.545014      7.778690
  C      -4.141771     -6.631477      7.742068
  O      -4.817189     -7.001048      6.820131
  F      -4.262869     -7.261070      8.950101
  H      -0.098513     -3.233448      2.945844
  H      -0.478169      1.062491      2.860081
  H      -2.920070      0.822126      2.414092
  H      -6.284143     -5.075618      6.016763
  H     -10.024548     -2.932036      5.795218
  H      -9.765012     -2.824792      3.312362
  H      -1.474450     -3.387548      5.742009
  H      -1.652482     -3.463622     10.051325
  H      -3.125564     -5.466963      9.932989
  N      -4.251336     -3.096531      5.064026
  H      -4.374310     -2.540627      5.918383
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.222688085621
  N      -2.625818     -3.801605      2.574076
  C      -2.205180     -4.706899      1.499101
  C      -2.226093     -6.130820      2.021612
  N      -3.454565     -6.350090      2.834914
  C      -4.640435     -6.652441      1.991876
  C      -5.885739     -6.395098      2.809170
  N      -5.719353     -5.112291      3.504247
  Mo     -3.941026     -4.373468      3.931735
  N      -2.993896     -5.445070      5.304915
  C      -2.433672     -6.766113      4.995289
  C      -3.234898     -7.384537      3.874912
  H      -2.459388     -7.423614      5.874957
  H      -1.368724     -6.647188      4.724181
  H      -4.211673     -7.688006      4.270185
  H      -2.734367     -8.268168      3.446900
  H      -6.766136     -6.371693      2.153099
  H      -6.063794     -7.188262      3.557122
  H      -4.625164     -5.968170      1.131565
  H      -4.595746     -7.688172      1.616699
  H      -1.191117     -4.451260      1.153913
  H      -2.878230     -4.579422      0.632958
  H      -1.362068     -6.280710      2.681247
  H      -2.168040     -6.868083      1.204681
  C      -2.093752     -2.497393      2.594206
  C      -0.722027     -2.333434      2.816635
  C      -0.161332     -1.058837      2.933757
  C       1.285077     -0.877079      3.238130
  O       1.896033      0.152495      3.043159
  C       2.001699     -2.074730      3.926160
  O       1.483114     -2.770437      4.754383
  Cl      3.683022     -2.256216      3.422682
  C      -0.961506      0.084015      2.769935
  C      -2.316821     -0.062003      2.519272
  C      -2.901102     -1.340268      2.441492
  C      -4.342567     -1.481574      2.202406
  O      -5.040387     -2.453452      2.368750
  F      -4.913997     -0.341681      1.735791
  C      -6.899825     -4.539631      4.045965
  C      -7.055351     -4.581480      5.436056
  C      -8.154102     -3.995175      6.067631
  C      -8.280361     -3.996510      7.547233
  O      -9.296670     -3.729113      8.157169
  C      -6.974875     -4.225353      8.349056
  O      -5.967634     -3.602943      8.161170
  Cl     -7.156926     -5.397928      9.663182
  C      -9.158232     -3.385054      5.298203
  C      -9.008883     -3.322021      3.922991
  C      -7.885780     -3.877270      3.273810
  C      -7.811836     -3.590019      1.818259
  O      -8.513136     -2.843611      1.201462
  F      -6.850524     -4.309560      1.149300
  C      -2.683378     -4.951233      6.591199
  C      -1.865043     -3.819532      6.687461
  C      -1.529320     -3.271644      7.929820
  C      -0.693165     -2.044496      8.043198
  O      -0.057676     -1.749247      9.032741
  C      -0.763413     -1.044748      6.846694
  O      -1.704338     -0.940717      6.112485
  Cl      0.669930     -0.014697      6.722871
  C      -1.966218     -3.892601      9.110361
  C      -2.772432     -5.018490      9.032587
  C      -3.159652     -5.550307      7.788613
  C      -4.159336     -6.637438      7.750480
  O      -4.858828     -6.985441      6.837865
  F      -4.280853     -7.263837      8.960445
  H      -0.109104     -3.225473      2.947818
  H      -0.508919      1.071373      2.861712
  H      -2.948016      0.818015      2.401184
  H      -6.277955     -5.082214      6.012896
  H     -10.021442     -2.939850      5.793747
  H      -9.747420     -2.805962      3.309363
  H      -1.479631     -3.384654      5.766416
  H      -1.687057     -3.468714     10.075233
  H      -3.153360     -5.477887      9.943671
  N      -4.244659     -3.094962      5.057398
  H      -4.321419     -2.497312      5.885425
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.223011030203
  N      -2.625950     -3.802893      2.576042
  C      -2.212171     -4.707237      1.497594
  C      -2.231346     -6.132102      2.017158
  N      -3.455921     -6.352605      2.835524
  C      -4.645871     -6.655600      1.999748
  C      -5.887180     -6.395412      2.822172
  N      -5.716662     -5.110628      3.514491
  Mo     -3.938312     -4.374296      3.937910
  N      -2.991969     -5.446837      5.305639
  C      -2.429942     -6.767063      4.994397
  C      -3.232248     -7.386818      3.874853
  H      -2.452861     -7.425699      5.873676
  H      -1.365487     -6.645233      4.722673
  H      -4.207880     -7.692505      4.271460
  H      -2.731008     -8.269620      3.446288
  H      -6.769720     -6.372056      2.169697
  H      -6.064093     -7.186669      3.572305
  H      -4.633642     -5.974826      1.136866
  H      -4.605113     -7.692457      1.627571
  H      -1.199950     -4.451893      1.146923
  H      -2.889179     -4.578120      0.634672
  H      -1.364253     -6.284153      2.672305
  H      -2.177008     -6.867376      1.198276
  C      -2.091551     -2.499131      2.591948
  C      -0.719200     -2.337397      2.810739
  C      -0.156253     -1.063170      2.924534
  C       1.291312     -0.880046      3.222846
  O       1.893616      0.158399      3.047836
  C       2.011752     -2.072179      3.912981
  O       1.507160     -2.751050      4.763217
  Cl      3.691675     -2.250834      3.402709
  C      -0.955804      0.079889      2.760623
  C      -2.311786     -0.064202      2.513857
  C      -2.898332     -1.341532      2.439471
  C      -4.340999     -1.481642      2.204314
  O      -5.039347     -2.452388      2.373525
  F      -4.912058     -0.342070      1.735153
  C      -6.897552     -4.534974      4.051686
  C      -7.057773     -4.569360      5.441035
  C      -8.155188     -3.975440      6.067047
  C      -8.281398     -3.969614      7.545440
  O      -9.292950     -3.682812      8.154996
  C      -6.985371     -4.231721      8.348933
  O      -5.964054     -3.629223      8.170890
  Cl     -7.196943     -5.412950      9.650667
  C      -9.153549     -3.363105      5.292659
  C      -9.001487     -3.308390      3.917775
  C      -7.881403     -3.873138      3.273570
  C      -7.807450     -3.598403      1.816109
  O      -8.484027     -2.829689      1.200157
  F      -6.872875     -4.351227      1.146123
  C      -2.678951     -4.955548      6.593220
  C      -1.868251     -3.819446      6.692145
  C      -1.538080     -3.271671      7.935819
  C      -0.717187     -2.034764      8.052331
  O      -0.094370     -1.728343      9.046734
  C      -0.793611     -1.038150      6.855942
  O      -1.745015     -0.924763      6.136196
  Cl      0.633964     -0.001508      6.729684
  C      -1.969660     -3.899982      9.114404
  C      -2.764509     -5.033645      9.033406
  C      -3.147075     -5.564229      7.787507
  C      -4.130274     -6.665304      7.742238
  O      -4.823567     -7.016394      6.826366
  F      -4.231421     -7.312929      8.942341
  H      -0.107723     -3.229903      2.940389
  H      -0.501466      1.066392      2.849461
  H      -2.941606      0.816337      2.395331
  H      -6.285190     -5.072341      6.022491
  H     -10.016005     -2.911494      5.783017
  H      -9.737482     -2.792933      3.300873
  H      -1.488027     -3.379474      5.771540
  H      -1.694850     -3.476083     10.080153
  H      -3.139132     -5.500876      9.942731
  N      -4.233104     -3.087938      5.060637
  H      -4.324315     -2.485029      5.885246
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.222987243892
  N      -2.625454     -3.797214      2.582611
  C      -2.217186     -4.695511      1.496592
  C      -2.227275     -6.122685      2.008705
  N      -3.445579     -6.352124      2.833291
  C      -4.639962     -6.660703      2.007495
  C      -5.877254     -6.403040      2.837586
  N      -5.707228     -5.115731      3.528614
  Mo     -3.932604     -4.374944      3.947525
  N      -2.983950     -5.445031      5.305699
  C      -2.412094     -6.761367      4.990836
  C      -3.211247     -7.386147      3.870666
  H      -2.428786     -7.422370      5.868820
  H      -1.348604     -6.629310      4.719520
  H      -4.183912     -7.701722      4.267243
  H      -2.703136     -8.264120      3.440439
  H      -6.763018     -6.382364      2.190204
  H      -6.048970     -7.193650      3.589526
  H      -4.635094     -5.984653      1.141105
  H      -4.600156     -7.699021      1.639264
  H      -1.208619     -4.435007      1.138960
  H      -2.900205     -4.565064      0.638300
  H      -1.355418     -6.275499      2.657566
  H      -2.174550     -6.853185      1.185378
  C      -2.093968     -2.492094      2.595709
  C      -0.721781     -2.331392      2.809229
  C      -0.158814     -1.057568      2.924150
  C       1.289711     -0.875220      3.217288
  O       1.889642      0.167624      3.057783
  C       2.027106     -2.085696      3.850385
  O       1.557102     -2.774456      4.712772
  Cl      3.675468     -2.280063      3.248144
  C      -0.959911      0.085146      2.765973
  C      -2.316708     -0.058456      2.522747
  C      -2.903048     -1.335935      2.446991
  C      -4.346922     -1.478992      2.213968
  O      -5.042103     -2.451708      2.384558
  F      -4.920368     -0.341796      1.741162
  C      -6.892054     -4.540519      4.059600
  C      -7.060012     -4.569219      5.449112
  C      -8.158186     -3.970239      6.068566
  C      -8.285568     -3.956906      7.545190
  O      -9.290795     -3.639893      8.151591
  C      -6.997648     -4.229564      8.354544
  O      -5.969014     -3.636281      8.184929
  Cl     -7.216383     -5.437647      9.630349
  C      -9.150445     -3.357227      5.286777
  C      -8.993411     -3.309321      3.912693
  C      -7.874258     -3.881106      3.274209
  C      -7.802564     -3.622979      1.814147
  O      -8.438131     -2.818219      1.201677
  F      -6.906291     -4.419140      1.141409
  C      -2.673438     -4.956852      6.597797
  C      -1.858563     -3.824621      6.705086
  C      -1.545593     -3.275065      7.952412
  C      -0.733058     -2.033604      8.078606
  O      -0.139266     -1.713412      9.086772
  C      -0.781341     -1.049870      6.873090
  O      -1.730079     -0.919230      6.151975
  Cl      0.666804     -0.043365      6.744844
  C      -1.994614     -3.900739      9.125734
  C      -2.791332     -5.032315      9.035854
  C      -3.159516     -5.562103      7.785328
  C      -4.150543     -6.655005      7.726207
  O      -4.851630     -6.981986      6.807584
  F      -4.283171     -7.293525      8.927458
  H      -0.110246     -3.223997      2.932964
  H      -0.505262      1.071210      2.856371
  H      -2.946890      0.821972      2.406936
  H      -6.293014     -5.074523      6.036041
  H     -10.014583     -2.901300      5.769792
  H      -9.728486     -2.796785      3.292271
  H      -1.466332     -3.386516      5.787994
  H      -1.733942     -3.474366     10.094132
  H      -3.180649     -5.496577      9.940334
  N      -4.221200     -3.080982      5.063995
  H      -4.310908     -2.516626      5.918102
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.223063134761
  N      -2.627653     -3.799116      2.585801
  C      -2.222919     -4.693812      1.495568
  C      -2.224304     -6.121317      2.006979
  N      -3.436587     -6.355220      2.838044
  C      -4.634910     -6.670569      2.019633
  C      -5.869361     -6.412814      2.853765
  N      -5.702475     -5.120407      3.535813
  Mo     -3.930009     -4.376979      3.954455
  N      -2.979013     -5.444947      5.312335
  C      -2.398347     -6.756922      4.995414
  C      -3.193567     -7.386527      3.876043
  H      -2.409470     -7.417283      5.874056
  H      -1.336145     -6.617138      4.722645
  H      -4.163807     -7.709561      4.272628
  H      -2.679061     -8.260864      3.445799
  H      -6.758573     -6.398435      2.210868
  H      -6.033465     -7.199746      3.611261
  H      -4.636552     -5.999304      1.149539
  H      -4.594197     -7.710927      1.657043
  H      -1.217658     -4.428416      1.132253
  H      -2.912300     -4.564790      0.642145
  H      -1.348357     -6.271087      2.651187
  H      -2.173386     -6.851334      1.183021
  C      -2.100379     -2.491611      2.596738
  C      -0.728218     -2.326811      2.808623
  C      -0.168321     -1.051543      2.922367
  C       1.280194     -0.865232      3.212049
  O       1.873202      0.184778      3.072761
  C       2.039453     -2.090366      3.786010
  O       1.608203     -2.789143      4.660204
  Cl      3.659323     -2.277130      3.106401
  C      -0.972694      0.089187      2.765170
  C      -2.328775     -0.058509      2.520851
  C      -2.911684     -1.337709      2.445748
  C      -4.355078     -1.483497      2.209612
  O      -5.048384     -2.457107      2.381807
  F      -4.928972     -0.348744      1.733650
  C      -6.887481     -4.541686      4.063189
  C      -7.058815     -4.571353      5.452225
  C      -8.157535     -3.968823      6.067226
  C      -8.283999     -3.950800      7.543783
  O      -9.281604     -3.615052      8.152756
  C      -6.998041     -4.240327      8.350243
  O      -5.972933     -3.636130      8.200293
  Cl     -7.223741     -5.463945      9.611203
  C      -9.146072     -3.352558      5.283450
  C      -8.983497     -3.302111      3.909682
  C      -7.862769     -3.875964      3.275667
  C      -7.775884     -3.606443      1.818285
  O      -8.386807     -2.779819      1.210334
  F      -6.907115     -4.429616      1.141617
  C      -2.677383     -4.959447      6.607065
  C      -1.859190     -3.830668      6.722632
  C      -1.559103     -3.281401      7.973265
  C      -0.745897     -2.041300      8.106405
  O      -0.174592     -1.710510      9.124349
  C      -0.757833     -1.071783      6.888952
  O      -1.707314     -0.908109      6.175480
  Cl      0.710149     -0.093958      6.772121
  C      -2.025225     -3.903850      9.141719
  C      -2.825080     -5.032841      9.043296
  C      -3.180598     -5.561537      7.788657
  C      -4.178701     -6.648247      7.717125
  O      -4.852326     -6.987021      6.782274
  F      -4.291615     -7.320819      8.901674
  H      -0.114828     -3.218251      2.932705
  H      -0.520703      1.076563      2.855338
  H      -2.961264      0.820184      2.403578
  H      -6.295307     -5.079581      6.041245
  H     -10.009948     -2.894353      5.764934
  H      -9.713501     -2.784719      3.287145
  H      -1.455284     -3.394476      5.809433
  H      -1.775087     -3.476741     10.112660
  H      -3.227471     -5.494682      9.943364
  N      -4.211518     -3.078815      5.065638
  H      -4.326349     -2.437571      5.859993
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.223248211609
  N      -2.633202     -3.807135      2.588322
  C      -2.229955     -4.700158      1.496429
  C      -2.230946     -6.127372      2.009084
  N      -3.441230     -6.358326      2.842875
  C      -4.640938     -6.675479      2.024979
  C      -5.876133     -6.413594      2.858351
  N      -5.709895     -5.118906      3.534488
  Mo     -3.936621     -4.378158      3.957130
  N      -2.984727     -5.447206      5.318325
  C      -2.402520     -6.758270      5.000471
  C      -3.196329     -7.388472      3.881875
  H      -2.413087     -7.415703      5.881304
  H      -1.341082     -6.618347      4.725564
  H      -4.165753     -7.712964      4.278752
  H      -2.680082     -8.261651      3.451270
  H      -6.766208     -6.400878      2.215738
  H      -6.038430     -7.197726      3.619108
  H      -4.643282     -6.005794      1.153503
  H      -4.599879     -7.716950      1.665671
  H      -1.225188     -4.434326      1.132615
  H      -2.921618     -4.569878      0.645461
  H      -1.353870     -6.276927      2.651654
  H      -2.183065     -6.858286      1.185871
  C      -2.104714     -2.499067      2.596870
  C      -0.731060     -2.332157      2.807403
  C      -0.170875     -1.055872      2.913702
  C       1.277978     -0.865662      3.199482
  O       1.856759      0.196135      3.094867
  C       2.037391     -2.079952      3.796815
  O       1.594755     -2.777417      4.665449
  Cl      3.670734     -2.257161      3.148046
  C      -0.975769      0.084178      2.752845
  C      -2.331360     -0.065456      2.508589
  C      -2.914282     -1.344854      2.439888
  C      -4.357332     -1.488420      2.202494
  O      -5.052892     -2.459973      2.378286
  F      -4.928337     -0.354205      1.725249
  C      -6.890762     -4.529507      4.058970
  C      -7.064112     -4.560907      5.446311
  C      -8.160610     -3.950331      6.057272
  C      -8.292420     -3.928793      7.534891
  O      -9.290228     -3.592955      8.142439
  C      -7.016933     -4.256154      8.345664
  O      -5.976881     -3.677156      8.203063
  Cl     -7.279287     -5.482012      9.597795
  C      -9.143317     -3.326293      5.272104
  C      -8.975151     -3.273574      3.898667
  C      -7.853804     -3.853630      3.270255
  C      -7.743744     -3.569469      1.816956
  O      -8.353332     -2.745306      1.203880
  F      -6.866320     -4.390264      1.148382
  C      -2.678651     -4.961986      6.610630
  C      -1.872849     -3.824553      6.721737
  C      -1.562718     -3.278599      7.971574
  C      -0.763025     -2.029625      8.098589
  O      -0.183938     -1.692322      9.109768
  C      -0.806661     -1.055055      6.884787
  O      -1.764363     -0.912741      6.178081
  Cl      0.661779     -0.084428      6.723197
  C      -2.004469     -3.912962      9.143040
  C      -2.788713     -5.053137      9.049002
  C      -3.154124     -5.579567      7.796350
  C      -4.122980     -6.693657      7.734409
  O      -4.808237     -7.042027      6.811797
  F      -4.209069     -7.363876      8.922728
  H      -0.117391     -3.223345      2.936424
  H      -0.524362      1.072319      2.837846
  H      -2.963985      0.812659      2.386751
  H      -6.305546     -5.074005      6.036716
  H     -10.004269     -2.862490      5.753609
  H      -9.696097     -2.747433      3.273147
  H      -1.488159     -3.376873      5.806620
  H      -1.744995     -3.488778     10.112876
  H      -3.168102     -5.528648      9.952086
  N      -4.216660     -3.082258      5.071387
  H      -4.288978     -2.457381      5.880656
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.223392938587
  N      -2.631666     -3.801548      2.592396
  C      -2.229290     -4.693078      1.498423
  C      -2.226937     -6.121182      2.008311
  N      -3.435787     -6.356323      2.843053
  C      -4.636010     -6.675414      2.027509
  C      -5.870247     -6.416874      2.862976
  N      -5.705910     -5.121639      3.539249
  Mo     -3.934132     -4.377585      3.961013
  N      -2.981112     -5.445708      5.318654
  C      -2.394868     -6.754878      4.999919
  C      -3.187265     -7.386956      3.880617
  H      -2.403349     -7.413934      5.879568
  H      -1.333654     -6.610912      4.725935
  H      -4.155570     -7.715755      4.276799
  H      -2.667981     -8.257894      3.449169
  H      -6.760775     -6.406461      2.221359
  H      -6.030403     -7.201430      3.623722
  H      -4.640535     -6.006100      1.155914
  H      -4.594202     -7.716806      1.668028
  H      -1.225676     -4.425014      1.132987
  H      -2.922485     -4.563148      0.648500
  H      -1.348697     -6.270306      2.649451
  H      -2.178391     -6.850407      1.183598
  C      -2.104806     -2.493177      2.600444
  C      -0.731570     -2.326355      2.808746
  C      -0.171728     -1.050227      2.914470
  C       1.277464     -0.860797      3.197666
  O       1.858417      0.199868      3.091473
  C       2.044706     -2.084728      3.762207
  O       1.620116     -2.790700      4.633358
  Cl      3.660449     -2.263193      3.070174
  C      -0.977319      0.089550      2.755319
  C      -2.333290     -0.060182      2.512980
  C      -2.915731     -1.339966      2.444351
  C      -4.358831     -1.485714      2.207269
  O      -5.052906     -2.458275      2.382941
  F      -4.931312     -0.352729      1.727481
  C      -6.889246     -4.534525      4.061202
  C      -7.066348     -4.566454      5.448665
  C      -8.164122     -3.956608      6.058476
  C      -8.298630     -3.937269      7.535169
  O      -9.295747     -3.594270      8.140232
  C      -7.022496     -4.253901      8.348705
  O      -5.986505     -3.666240      8.210266
  Cl     -7.276450     -5.487134      9.595038
  C      -9.144709     -3.332262      5.271170
  C      -8.974620     -3.279911      3.898034
  C      -7.853548     -3.860117      3.270272
  C      -7.750131     -3.585779      1.814814
  O      -8.351117     -2.755145      1.202399
  F      -6.882193     -4.416034      1.145537
  C      -2.678456     -4.961039      6.613085
  C      -1.866809     -3.828023      6.728398
  C      -1.563175     -3.281910      7.979717
  C      -0.757101     -2.037418      8.111042
  O      -0.188607     -1.699166      9.128008
  C      -0.779196     -1.068250      6.893284
  O      -1.731868     -0.912550      6.182290
  Cl      0.703112     -0.118097      6.737624
  C      -2.017716     -3.911840      9.148550
  C      -2.808624     -5.047055      9.050376
  C      -3.167481     -5.573260      7.795772
  C      -4.147010     -6.677276      7.727082
  O      -4.831515     -7.016495      6.800523
  F      -4.259312     -7.337344      8.918755
  H      -0.117698     -3.217280      2.936358
  H      -0.525865      1.077616      2.840129
  H      -2.966263      0.817675      2.391890
  H      -6.308306     -5.079417      6.040003
  H     -10.007231     -2.869158      5.750377
  H      -9.696664     -2.755859      3.271999
  H      -1.472634     -3.384135      5.815130
  H      -1.763702     -3.487321     10.119621
  H      -3.199322     -5.517575      9.951127
  N      -4.213839     -3.078631      5.072212
  H      -4.294079     -2.464078      5.889919
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.223445826512
  N      -2.631933     -3.799659      2.596992
  C      -2.231443     -4.689282      1.500394
  C      -2.225506     -6.117966      2.008489
  N      -3.431999     -6.355923      2.845550
  C      -4.633379     -6.677257      2.032294
  C      -5.866951     -6.420721      2.869487
  N      -5.704702     -5.124723      3.544347
  Mo     -3.933643     -4.378018      3.965714
  N      -2.978165     -5.445548      5.321104
  C      -2.388137     -6.752744      5.001514
  C      -3.179077     -7.386599      3.882074
  H      -2.394758     -7.412000      5.881077
  H      -1.327372     -6.605530      4.727364
  H      -4.145922     -7.720040      4.277926
  H      -2.656407     -8.254966      3.449457
  H      -6.758319     -6.412723      2.228874
  H      -6.024277     -7.205161      3.630959
  H      -4.640227     -6.008395      1.160419
  H      -4.590622     -7.718847      1.673392
  H      -1.229230     -4.418942      1.132868
  H      -2.927411     -4.559323      0.652739
  H      -1.345520     -6.266398      2.647430
  H      -2.177755     -6.846109      1.182754
  C      -2.106059     -2.490785      2.603392
  C      -0.732411     -2.323121      2.808507
  C      -0.172755     -1.046662      2.911045
  C       1.277204     -0.855534      3.189076
  O       1.854255      0.208223      3.091244
  C       2.055023     -2.083430      3.728753
  O       1.647790     -2.797130      4.601842
  Cl      3.656629     -2.256372      3.002481
  C      -0.979505      0.092560      2.752773
  C      -2.335790     -0.058086      2.513050
  C      -2.917728     -1.338334      2.446747
  C      -4.360734     -1.485276      2.209407
  O      -5.054280     -2.457942      2.386358
  F      -4.933504     -0.353648      1.726819
  C      -6.888482     -4.535642      4.063518
  C      -7.069310     -4.569601      5.450556
  C      -8.166668     -3.956710      6.058347
  C      -8.303986     -3.938361      7.534655
  O      -9.301574     -3.595346      8.138815
  C      -7.030607     -4.264141      8.349752
  O      -5.992550     -3.678536      8.218343
  Cl     -7.290757     -5.508208      9.584028
  C      -9.143126     -3.328132      5.269423
  C      -8.969939     -3.275173      3.896561
  C      -7.849441     -3.858343      3.270843
  C      -7.744295     -3.588531      1.814725
  O      -8.341400     -2.757192      1.199620
  F      -6.877617     -4.423307      1.149290
  C      -2.679354     -4.961378      6.616873
  C      -1.865173     -3.830664      6.735401
  C      -1.566686     -3.284333      7.987888
  C      -0.757364     -2.042236      8.121552
  O      -0.196681     -1.701269      9.141998
  C      -0.764239     -1.078234      6.899794
  O      -1.714779     -0.911319      6.188411
  Cl      0.729573     -0.146339      6.744628
  C      -2.029779     -3.911425      9.154795
  C      -2.824307     -5.043918      9.053446
  C      -3.177601     -5.570405      7.797401
  C      -4.161780     -6.670094      7.723773
  O      -4.837474     -7.011633      6.791589
  F      -4.289612     -7.323638      8.917531
  H      -0.118145     -3.213729      2.936040
  H      -0.528312      1.080955      2.835411
  H      -2.969325      0.819339      2.391550
  H      -6.313292     -5.084574      6.042812
  H     -10.005169     -2.862761      5.747359
  H      -9.689502     -2.749059      3.269322
  H      -1.465846     -3.388103      5.823674
  H      -1.780013     -3.486467     10.126821
  H      -3.222427     -5.511458      9.952498
  N      -4.211506     -3.077787      5.075380
  H      -4.293342     -2.459348      5.890144
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.223537617253
  N      -2.636122     -3.794128      2.615202
  C      -2.240074     -4.676482      1.509992
  C      -2.223548     -6.107524      2.010891
  N      -3.423529     -6.354919      2.853533
  C      -4.627062     -6.683152      2.045402
  C      -5.859825     -6.433844      2.886520
  N      -5.705557     -5.135816      3.557724
  Mo     -3.937316     -4.380899      3.981818
  N      -2.973922     -5.447853      5.330210
  C      -2.371976     -6.748309      5.006730
  C      -3.157793     -7.386753      3.885917
  H      -2.372553     -7.408732      5.885543
  H      -1.312901     -6.590541      4.731912
  H      -4.120067     -7.734882      4.280032
  H      -2.624410     -8.246444      3.449035
  H      -6.752740     -6.433647      2.247698
  H      -6.009044     -7.218352      3.649550
  H      -4.640388     -6.014582      1.173556
  H      -4.580112     -7.724813      1.687228
  H      -1.241898     -4.398632      1.137653
  H      -2.943606     -4.545372      0.668908
  H      -1.338913     -6.254326      2.643768
  H      -2.177431     -6.831371      1.181364
  C      -2.112444     -2.484492      2.618951
  C      -0.738048     -2.315617      2.816925
  C      -0.178559     -1.039086      2.914408
  C       1.272627     -0.846059      3.182284
  O       1.840214      0.225831      3.119012
  C       2.076583     -2.088480      3.639273
  O       1.718824     -2.830477      4.510341
  Cl      3.635748     -2.235683      2.818905
  C      -0.987570      0.099509      2.760626
  C      -2.344292     -0.052440      2.525065
  C      -2.925375     -1.333588      2.461465
  C      -4.367703     -1.482880      2.220380
  O      -5.060779     -2.455550      2.398852
  F      -4.940017     -0.353785      1.731173
  C      -6.891104     -4.539328      4.064900
  C      -7.087996     -4.579897      5.449282
  C      -8.184332     -3.955632      6.047916
  C      -8.339301     -3.943796      7.522766
  O      -9.334174     -3.578118      8.117217
  C      -7.076430     -4.286637      8.349900
  O      -6.030436     -3.712166      8.233834
  Cl     -7.367921     -5.528171      9.579350
  C      -9.142999     -3.310015      5.251682
  C      -8.956132     -3.255320      3.880358
  C      -7.837470     -3.850446      3.264312
  C      -7.720762     -3.591421      1.807288
  O      -8.312393     -2.765277      1.180468
  F      -6.852301     -4.436024      1.156689
  C      -2.678073     -4.962938      6.627136
  C      -1.861057     -3.834743      6.748061
  C      -1.566385     -3.288503      8.001625
  C      -0.753070     -2.049328      8.135088
  O      -0.205964     -1.698323      9.159576
  C      -0.733004     -1.100237      6.902881
  O      -1.682267     -0.909664      6.195546
  Cl      0.790485     -0.221935      6.728998
  C      -2.036891     -3.912375      9.166901
  C      -2.835391     -5.041827      9.063184
  C      -3.184151     -5.568649      7.806154
  C      -4.170299     -6.666153      7.727509
  O      -4.825900     -7.021419      6.786330
  F      -4.325228     -7.301748      8.927870
  H      -0.123396     -3.205859      2.944112
  H      -0.536752      1.088208      2.840381
  H      -2.978660      0.824254      2.403331
  H      -6.341479     -5.102950      6.046253
  H     -10.003375     -2.835578      5.723553
  H      -9.663851     -2.720072      3.247451
  H      -1.460121     -3.391352      5.837328
  H      -1.790213     -3.487128     10.139528
  H      -3.240172     -5.505855      9.960886
  N      -4.211046     -3.078288      5.089176
  H      -4.294916     -2.450633      5.896621
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.223603495748
  N      -2.638327     -3.791168      2.622001
  C      -2.245154     -4.672411      1.514280
  C      -2.221630     -6.103251      2.015242
  N      -3.418078     -6.353702      2.861526
  C      -4.622675     -6.686069      2.056003
  C      -5.854764     -6.439565      2.898969
  N      -5.704675     -5.139118      3.564975
  Mo     -3.937467     -4.380376      3.990391
  N      -2.969625     -5.446474      5.337146
  C      -2.362009     -6.743544      5.012836
  C      -3.145922     -7.385123      3.892504
  H      -2.358874     -7.403984      5.891563
  H      -1.304028     -6.580662      4.736746
  H      -4.105720     -7.739658      4.286867
  H      -2.607751     -8.241049      3.454049
  H      -6.748836     -6.445217      2.261532
  H      -5.998957     -7.222566      3.664541
  H      -4.639607     -6.017527      1.184240
  H      -4.573318     -7.727781      1.698297
  H      -1.249764     -4.390780      1.137586
  H      -2.953750     -4.543394      0.677211
  H      -1.334335     -6.246495      2.645214
  H      -2.176105     -6.827228      1.185783
  C      -2.114459     -2.481229      2.621457
  C      -0.738677     -2.311683      2.811618
  C      -0.177841     -1.034770      2.898628
  C       1.275672     -0.839076      3.151873
  O       1.834650      0.238667      3.110225
  C       2.094415     -2.082260      3.576514
  O       1.768046     -2.828174      4.456137
  Cl      3.623101     -2.226787      2.698669
  C      -0.988020      0.103306      2.745862
  C      -2.345735     -0.049379      2.517597
  C      -2.927343     -1.330751      2.461289
  C      -4.369495     -1.480525      2.220629
  O      -5.062900     -2.452367      2.401004
  F      -4.941079     -0.352723      1.727145
  C      -6.890259     -4.538324      4.067201
  C      -7.094282     -4.583094      5.450502
  C      -8.188706     -3.952152      6.045932
  C      -8.351872     -3.945172      7.520118
  O      -9.348878     -3.581066      8.111623
  C      -7.099201     -4.315761      8.351529
  O      -6.046171     -3.751342      8.252627
  Cl     -7.412556     -5.580625      9.551672
  C      -9.137884     -3.295649      5.247435
  C      -8.944921     -3.238986      3.876889
  C      -7.828901     -3.841905      3.263877
  C      -7.708979     -3.587788      1.806096
  O      -8.297493     -2.762841      1.174714
  F      -6.838797     -4.434939      1.161057
  C      -2.681792     -4.963388      6.636422
  C      -1.864510     -3.836308      6.763575
  C      -1.575406     -3.292312      8.019385
  C      -0.759431     -2.055636      8.157577
  O      -0.229310     -1.698182      9.188876
  C      -0.720738     -1.111365      6.922574
  O      -1.666625     -0.904970      6.215012
  Cl      0.818835     -0.262501      6.746915
  C      -2.053386     -3.916724      9.181246
  C      -2.853358     -5.044566      9.071636
  C      -3.195486     -5.570055      7.812120
  C      -4.181818     -6.667103      7.726700
  O      -4.822196     -7.031134      6.778349
  F      -4.360072     -7.289277      8.931091
  H      -0.123731     -3.201713      2.939512
  H      -0.536457      1.092276      2.818190
  H      -2.980347      0.826940      2.394022
  H      -6.352263     -5.110877      6.049060
  H      -9.996074     -2.815506      5.717629
  H      -9.646109     -2.697429      3.242013
  H      -1.459647     -3.391620      5.855450
  H      -1.811138     -3.493247     10.155811
  H      -3.264007     -5.508650      9.966635
  N      -4.205797     -3.072930      5.093397
  H      -4.275707     -2.438700      5.896661
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.223638218056
  N      -2.641201     -3.787297      2.628001
  C      -2.247845     -4.668224      1.519843
  C      -2.220056     -6.098644      2.020965
  N      -3.415874     -6.351257      2.867411
  C      -4.619522     -6.685823      2.061313
  C      -5.852492     -6.440924      2.903706
  N      -5.705004     -5.139617      3.568485
  Mo     -3.939203     -4.378522      3.996892
  N      -2.969161     -5.443961      5.343248
  C      -2.359304     -6.739843      5.018692
  C      -3.141617     -7.382801      3.897782
  H      -2.354720     -7.400629      5.897119
  H      -1.301764     -6.574451      4.742483
  H      -4.100496     -7.739814      4.292111
  H      -2.601390     -8.237203      3.458945
  H      -6.746325     -6.448815      2.265822
  H      -5.995755     -7.223547      3.669817
  H      -4.637472     -6.016735      1.189982
  H      -4.568099     -7.727204      1.703083
  H      -1.253940     -4.384227      1.141150
  H      -2.958164     -4.540912      0.684015
  H      -1.332213     -6.239294      2.650734
  H      -2.172928     -6.822692      1.191682
  C      -2.116177     -2.477710      2.625974
  C      -0.739685     -2.309735      2.811774
  C      -0.176922     -1.033507      2.895845
  C       1.277942     -0.840225      3.141966
  O       1.835721      0.238789      3.116501
  C       2.100610     -2.089238      3.537664
  O       1.793396     -2.838837      4.420939
  Cl      3.609176     -2.231067      2.624086
  C      -0.986321      0.105535      2.746810
  C      -2.344725     -0.045573      2.521665
  C      -2.927903     -1.326268      2.466066
  C      -4.369961     -1.474644      2.224402
  O      -5.064345     -2.445862      2.403067
  F      -4.939989     -0.345366      1.731504
  C      -6.891790     -4.538165      4.066952
  C      -7.101810     -4.584104      5.449132
  C      -8.195400     -3.949385      6.041545
  C      -8.366886     -3.948134      7.514948
  O      -9.366658     -3.584763      8.102318
  C      -7.126768     -4.345892      8.351465
  O      -6.065485     -3.794649      8.267727
  Cl     -7.467739     -5.620107      9.533995
  C      -9.137708     -3.286129      5.240394
  C      -8.940024     -3.229845      3.870639
  C      -7.825290     -3.838432      3.260694
  C      -7.702810     -3.588221      1.802435
  O      -8.293548     -2.768496      1.166173
  F      -6.830454     -4.436368      1.161558
  C      -2.682076     -4.961336      6.642901
  C      -1.867670     -3.832119      6.770090
  C      -1.578672     -3.287734      8.025585
  C      -0.766563     -2.048557      8.162588
  O      -0.236895     -1.688351      9.193322
  C      -0.712833     -1.115102      6.920688
  O      -1.654599     -0.901537      6.209654
  Cl      0.842993     -0.299616      6.732486
  C      -2.053607     -3.914090      9.187719
  C      -2.850432     -5.044021      9.078237
  C      -3.192620     -5.570354      7.818874
  C      -4.174180     -6.671606      7.734218
  O      -4.807084     -7.044410      6.784245
  F      -4.358728     -7.286332      8.941567
  H      -0.125263     -3.200408      2.938730
  H      -0.533158      1.093900      2.817464
  H      -2.978527      0.831427      2.398839
  H      -6.364063     -5.115224      6.050110
  H      -9.994982     -2.801863      5.708020
  H      -9.636609     -2.684922      3.233619
  H      -1.466002     -3.385353      5.861565
  H      -1.811327     -3.490615     10.162253
  H      -3.258144     -5.510039      9.973541
  N      -4.204363     -3.066364      5.096147
  H      -4.265008     -2.426053      5.895306
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.223689175571
  N      -2.643975     -3.783387      2.632411
  C      -2.248576     -4.665830      1.526240
  C      -2.217059     -6.095078      2.029524
  N      -3.414329     -6.348902      2.873610
  C      -4.615353     -6.684021      2.063781
  C      -5.850576     -6.440176      2.903333
  N      -5.705073     -5.138932      3.568922
  Mo     -3.940922     -4.376814      4.002562
  N      -2.969859     -5.442472      5.350020
  C      -2.360747     -6.738733      5.025905
  C      -3.141684     -7.381135      3.903770
  H      -2.356673     -7.400178      5.903767
  H      -1.303065     -6.573167      4.750359
  H      -4.100965     -7.737420      4.297782
  H      -2.601552     -8.235758      3.465289
  H      -6.743233     -6.448192      2.263621
  H      -5.995418     -7.223056      3.668868
  H      -4.632258     -6.013223      1.193677
  H      -4.561751     -7.724580      1.703638
  H      -1.255776     -4.380032      1.146062
  H      -2.959239     -4.541499      0.690257
  H      -1.330115     -6.232185      2.661333
  H      -2.166261     -6.820256      1.201441
  C      -2.116101     -2.474394      2.628394
  C      -0.738025     -2.308267      2.807697
  C      -0.172512     -1.032346      2.886084
  C       1.284762     -0.839425      3.119885
  O       1.839409      0.241458      3.105796
  C       2.113475     -2.089058      3.497927
  O       1.828141     -2.834756      4.391231
  Cl      3.596037     -2.239024      2.542511
  C      -0.981047      0.107578      2.740566
  C      -2.340613     -0.041644      2.521682
  C      -2.926118     -1.321184      2.469184
  C      -4.368449     -1.466819      2.228217
  O      -5.064318     -2.437127      2.403468
  F      -4.936601     -0.334332      1.739085
  C      -6.893340     -4.539409      4.065918
  C      -7.108346     -4.588077      5.447225
  C      -8.201477     -3.951902      6.038587
  C      -8.383538     -3.960542      7.511087
  O      -9.383125     -3.586332      8.092283
  C      -7.154139     -4.371619      8.354970
  O      -6.087794     -3.828763      8.281173
  Cl     -7.515197     -5.646177      9.531027
  C      -9.137822     -3.281430      5.235818
  C      -8.936250     -3.223765      3.866888
  C      -7.822421     -3.836303      3.258357
  C      -7.698175     -3.586996      1.800154
  O      -8.293555     -2.773129      1.160349
  F      -6.818759     -4.430255      1.162169
  C      -2.683912     -4.961709      6.650397
  C      -1.871485     -3.831315      6.778123
  C      -1.580124     -3.287960      8.033296
  C      -0.769104     -2.048203      8.169849
  O      -0.251010     -1.681341      9.204351
  C      -0.713604     -1.116848      6.927339
  O      -1.656409     -0.897312      6.219444
  Cl      0.847798     -0.314323      6.731541
  C      -2.051891     -3.916677      9.195701
  C      -2.847149     -5.047449      9.085862
  C      -3.191334     -5.573318      7.826480
  C      -4.170338     -6.676694      7.742905
  O      -4.795707     -7.057612      6.791074
  F      -4.360478     -7.285428      8.952525
  H      -0.123958     -3.199573      2.933118
  H      -0.525765      1.095322      2.807090
  H      -2.973445      0.836211      2.399685
  H      -6.374770     -5.123560      6.049554
  H      -9.994542     -2.794299      5.701562
  H      -9.628965     -2.675226      3.228741
  H      -1.473003     -3.383409      5.869136
  H      -1.807847     -3.494635     10.170438
  H      -3.251553     -5.515903      9.981421
  N      -4.201153     -3.059630      5.096802
  H      -4.246402     -2.409563      5.888944
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.223724929415
  N      -2.644852     -3.779479      2.634369
  C      -2.245612     -4.663883      1.531269
  C      -2.213754     -6.092199      2.036368
  N      -3.414127     -6.346411      2.875998
  C      -4.612218     -6.680607      2.061886
  C      -5.849938     -6.436855      2.897795
  N      -5.704976     -5.136688      3.566658
  Mo     -3.941891     -4.374947      4.004305
  N      -2.971750     -5.440136      5.353121
  C      -2.365621     -6.738378      5.030494
  C      -3.145941     -7.379074      3.906919
  H      -2.364657     -7.400029      5.908187
  H      -1.306997     -6.575299      4.756958
  H      -4.106952     -7.731880      4.299931
  H      -2.607851     -8.235649      3.469784
  H      -6.740673     -6.442511      2.255562
  H      -5.998578     -7.220754      3.661568
  H      -4.626568     -6.009011      1.192310
  H      -4.557518     -7.720668      1.700554
  H      -1.252416     -4.377933      1.152209
  H      -2.953947     -4.541484      0.692960
  H      -1.329149     -6.227544      2.671860
  H      -2.158620     -6.818280      1.209312
  C      -2.114438     -2.471634      2.630867
  C      -0.735694     -2.308680      2.807399
  C      -0.167567     -1.034048      2.887312
  C       1.290955     -0.845283      3.116887
  O       1.848906      0.233860      3.102848
  C       2.118181     -2.099040      3.483440
  O       1.841436     -2.843163      4.380690
  Cl      3.584232     -2.259332      2.503751
  C      -0.973915      0.107847      2.746523
  C      -2.334285     -0.038166      2.530068
  C      -2.922494     -1.316273      2.475488
  C      -4.365350     -1.458445      2.234458
  O      -5.062700     -2.428429      2.404177
  F      -4.931709     -0.321776      1.751793
  C      -6.895311     -4.541583      4.064251
  C      -7.112320     -4.593982      5.445198
  C      -8.206904     -3.961285      6.037624
  C      -8.394838     -3.978946      7.509336
  O      -9.396614     -3.604266      8.086935
  C      -7.171960     -4.396776      8.357863
  O      -6.103000     -3.857992      8.290180
  Cl     -7.543167     -5.672164      9.529360
  C      -9.142540     -3.288908      5.235239
  C      -8.939600     -3.227850      3.866828
  C      -7.824597     -3.837911      3.257355
  C      -7.701867     -3.585559      1.799625
  O      -8.303373     -2.775304      1.160888
  F      -6.814982     -4.419868      1.159989
  C      -2.683503     -4.958251      6.652613
  C      -1.871144     -3.827288      6.777038
  C      -1.577137     -3.281466      8.030355
  C      -0.766016     -2.041275      8.162980
  O      -0.250469     -1.670154      9.197329
  C      -0.708625     -1.115448      6.917031
  O      -1.651536     -0.894756      6.209605
  Cl      0.855284     -0.318726      6.716845
  C      -2.046861     -3.908160      9.194888
  C      -2.842446     -5.038912      9.088273
  C      -3.189188     -5.567438      7.830510
  C      -4.169156     -6.669974      7.750852
  O      -4.792165     -7.055420      6.799191
  F      -4.363603     -7.271740      8.963178
  H      -0.122658     -3.201161      2.929781
  H      -0.516390      1.094473      2.814494
  H      -2.965611      0.841203      2.411321
  H      -6.380320     -5.132068      6.047202
  H     -10.000587     -2.803609      5.700439
  H      -9.632561     -2.678817      3.229357
  H      -1.475090     -3.380913      5.866131
  H      -1.801026     -3.484491     10.168470
  H      -3.245294     -5.505815      9.985356
  N      -4.199506     -3.054766      5.095365
  H      -4.240774     -2.399884      5.883926
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.223773678904
  N      -2.646936     -3.771203      2.638924
  C      -2.239946     -4.658518      1.540928
  C      -2.205619     -6.085044      2.049417
  N      -3.410839     -6.340742      2.881218
  C      -4.603761     -6.674683      2.059689
  C      -5.846873     -6.430350      2.887804
  N      -5.703519     -5.132654      3.564006
  Mo     -3.943397     -4.370257      4.009285
  N      -2.974063     -5.433074      5.360864
  C      -2.372392     -6.735045      5.041266
  C      -3.150053     -7.373239      3.914443
  H      -2.378559     -7.396283      5.919112
  H      -1.311741     -6.576445      4.772857
  H      -4.114272     -7.720623      4.304648
  H      -2.614528     -8.232933      3.480341
  H      -6.733493     -6.429940      2.239962
  H      -6.003635     -7.216583      3.647549
  H      -4.613199     -6.003472      1.189693
  H      -4.546842     -7.714617      1.698393
  H      -1.246500     -4.371070      1.163673
  H      -2.944687     -4.540264      0.698912
  H      -1.324977     -6.216371      2.691317
  H      -2.142294     -6.812736      1.224270
  C      -2.112718     -2.465046      2.634756
  C      -0.732152     -2.307931      2.801684
  C      -0.158299     -1.036073      2.880442
  C       1.303188     -0.856305      3.097278
  O       1.867501      0.219587      3.087392
  C       2.127381     -2.118572      3.438823
  O       1.871433     -2.857926      4.346046
  Cl      3.559903     -2.295662      2.412201
  C      -0.960443      0.109773      2.750074
  C      -2.322910     -0.030315      2.542502
  C      -2.916897     -1.305701      2.487098
  C      -4.361444     -1.440377      2.248782
  O      -5.061679     -2.409680      2.408349
  F      -4.924699     -0.295602      1.780700
  C      -6.897925     -4.545615      4.062283
  C      -7.118961     -4.607808      5.442216
  C      -8.217940     -3.983330      6.035669
  C      -8.418807     -4.019606      7.505377
  O      -9.423471     -3.641019      8.076191
  C      -7.210131     -4.455654      8.363004
  O      -6.135125     -3.926763      8.309746
  Cl     -7.605797     -5.732324      9.523871
  C      -9.151981     -3.306845      5.234277
  C      -8.945290     -3.236903      3.867010
  C      -7.826902     -3.840788      3.256659
  C      -7.704280     -3.583267      1.799951
  O      -8.312039     -2.776429      1.162825
  F      -6.807834     -4.406603      1.158947
  C      -2.683516     -4.949344      6.659394
  C      -1.866896     -3.820648      6.780117
  C      -1.570063     -3.271630      8.031178
  C      -0.756774     -2.032198      8.159117
  O      -0.241829     -1.656969      9.192363
  C      -0.691040     -1.115725      6.907594
  O      -1.633984     -0.885581      6.203145
  Cl      0.883142     -0.341960      6.696710
  C      -2.040999     -3.893347      9.198151
  C      -2.841858     -5.020550      9.095072
  C      -3.192639     -5.551453      7.839213
  C      -4.181649     -6.646053      7.764020
  O      -4.801551     -7.034784      6.811521
  F      -4.389389     -7.234573      8.980303
  H      -0.121037     -3.202672      2.917437
  H      -0.498274      1.094232      2.818173
  H      -2.951397      0.851933      2.430374
  H      -6.390583     -5.152040      6.043230
  H     -10.013650     -2.827167      5.698576
  H      -9.638819     -2.687272      3.230668
  H      -1.470103     -3.378498      5.867197
  H      -1.793052     -3.467607     10.170309
  H      -3.246993     -5.482650      9.993634
  N      -4.196037     -3.044529      5.094204
  H      -4.227070     -2.379497      5.874855
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.223814010988
  N      -2.649235     -3.764045      2.646220
  C      -2.235514     -4.654447      1.552695
  C      -2.199293     -6.079534      2.064557
  N      -3.408580     -6.336124      2.889374
  C      -4.597271     -6.669964      2.061995
  C      -5.845045     -6.423575      2.882462
  N      -5.703105     -5.127164      3.562984
  Mo     -3.945397     -4.365779      4.016495
  N      -2.978155     -5.426084      5.370791
  C      -2.380265     -6.731367      5.054926
  C      -3.155225     -7.367682      3.925367
  H      -2.393888     -7.391427      5.933523
  H      -1.317657     -6.577114      4.791899
  H      -4.122705     -7.710258      4.312008
  H      -2.621578     -8.230313      3.494821
  H      -6.727394     -6.418170      2.229035
  H      -6.009527     -7.210814      3.639517
  H      -4.601383     -6.000910      1.190322
  H      -4.539379     -7.710614      1.702936
  H      -1.241851     -4.365655      1.177307
  H      -2.937369     -4.540056      0.707742
  H      -1.322149     -6.207165      2.712064
  H      -2.128860     -6.808829      1.241331
  C      -2.110831     -2.459490      2.640804
  C      -0.728556     -2.307901      2.799808
  C      -0.148788     -1.038738      2.876309
  C       1.315032     -0.866816      3.082620
  O       1.885449      0.205945      3.074216
  C       2.139589     -2.136173      3.392799
  O       1.910395     -2.874285      4.307916
  Cl      3.528442     -2.327951      2.309179
  C      -0.946478      0.110857      2.753034
  C      -2.310623     -0.023611      2.553549
  C      -2.910669     -1.296301      2.499042
  C      -4.356853     -1.422595      2.262788
  O      -5.060882     -2.390351      2.412326
  F      -4.915699     -0.269907      1.808181
  C      -6.901175     -4.545586      4.060023
  C      -7.129056     -4.621716      5.438076
  C      -8.233366     -4.005659      6.031066
  C      -8.448860     -4.062351      7.497941
  O      -9.455846     -3.681176      8.063413
  C      -7.260059     -4.536102      8.362342
  O      -6.174099     -4.027606      8.330222
  Cl     -7.693254     -5.825147      9.494353
  C      -9.162863     -3.321555      5.230903
  C      -8.949074     -3.238280      3.865428
  C      -7.827011     -3.835482      3.255354
  C      -7.699373     -3.567766      1.800932
  O      -8.306636     -2.757862      1.167496
  F      -6.798932     -4.384897      1.157525
  C      -2.682800     -4.939032      6.667078
  C      -1.861066     -3.813317      6.780924
  C      -1.559635     -3.259448      8.028571
  C      -0.742595     -2.021663      8.147915
  O      -0.231838     -1.636547      9.179622
  C      -0.673871     -1.115673      6.889799
  O      -1.619738     -0.878383      6.191574
  Cl      0.906872     -0.359579      6.664827
  C      -2.030893     -3.873518      9.199501
  C      -2.836749     -4.997705      9.103117
  C      -3.192338     -5.533202      7.850507
  C      -4.186105     -6.623978      7.782621
  O      -4.803699     -7.019460      6.831328
  F      -4.400882     -7.199553      9.003389
  H      -0.119984     -3.204857      2.911358
  H      -0.479823      1.093219      2.820062
  H      -2.935950      0.861383      2.446094
  H      -6.405024     -5.173218      6.037532
  H     -10.028354     -2.847996      5.694240
  H      -9.640624     -2.684613      3.230469
  H      -1.465005     -3.376886      5.864805
  H      -1.779183     -3.444196     10.169093
  H      -3.242361     -5.453895     10.004432
  N      -4.191257     -3.033098      5.094654
  H      -4.212701     -2.358706      5.867748
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.223851837724
  N      -2.651435     -3.756447      2.652509
  C      -2.231501     -4.650801      1.563676
  C      -2.191881     -6.073868      2.080857
  N      -3.404270     -6.330838      2.899705
  C      -4.589268     -6.664681      2.066961
  C      -5.841602     -6.415066      2.879111
  N      -5.701074     -5.119585      3.562491
  Mo     -3.945527     -4.360081      4.024561
  N      -2.980628     -5.416851      5.382470
  C      -2.386242     -6.725465      5.071516
  C      -3.158191     -7.360483      3.939335
  H      -2.408442     -7.383750      5.951253
  H      -1.321493     -6.576006      4.814694
  H      -4.128966     -7.698620      4.321857
  H      -2.625840     -8.226102      3.513085
  H      -6.719230     -6.404553      2.219379
  H      -6.014165     -7.202776      3.633869
  H      -4.587152     -5.998915      1.192821
  H      -4.531262     -7.706672      1.711646
  H      -1.238188     -4.360123      1.189287
  H      -2.931903     -4.541842      0.716887
  H      -1.317548     -6.196124      2.733305
  H      -2.114672     -6.805745      1.260455
  C      -2.108528     -2.453656      2.644293
  C      -0.724034     -2.308140      2.792215
  C      -0.136978     -1.042240      2.862317
  C       1.329731     -0.879719      3.052553
  O       1.905390      0.190437      3.057360
  C       2.153289     -2.156370      3.330680
  O       1.952234     -2.893284      4.253094
  Cl      3.498407     -2.359348      2.193980
  C      -0.929655      0.111666      2.747283
  C      -2.295893     -0.016637      2.559367
  C      -2.903238     -1.286301      2.508206
  C      -4.351521     -1.402267      2.276079
  O      -5.060625     -2.367504      2.415148
  F      -4.905286     -0.240286      1.838461
  C      -6.902266     -4.543561      4.059803
  C      -7.137429     -4.641157      5.435352
  C      -8.248717     -4.037430      6.029329
  C      -8.480524     -4.120730      7.492593
  O      -9.485411     -3.729657      8.055280
  C      -7.314311     -4.642737      8.360341
  O      -6.216417     -4.158870      8.354380
  Cl     -7.791751     -5.948628      9.452878
  C      -9.172671     -3.341576      5.233223
  C      -8.950400     -3.237301      3.870178
  C      -7.824366     -3.824807      3.258703
  C      -7.689862     -3.542560      1.807504
  O      -8.288153     -2.720519      1.181455
  F      -6.790293     -4.357210      1.159935
  C      -2.684116     -4.925472      6.676920
  C      -1.856942     -3.803270      6.785713
  C      -1.556224     -3.242917      8.030553
  C      -0.735214     -2.007195      8.142672
  O      -0.228028     -1.612509      9.172530
  C      -0.649752     -1.117573      6.874259
  O      -1.592044     -0.872528      6.173738
  Cl      0.943537     -0.391204      6.641193
  C      -2.033852     -3.846604      9.204164
  C      -2.845621     -4.967070      9.112823
  C      -3.200156     -5.509050      7.862790
  C      -4.199594     -6.595222      7.799529
  O      -4.810630     -6.999444      6.847575
  F      -4.426766     -7.155457      9.024666
  H      -0.118508     -3.207788      2.899975
  H      -0.457684      1.091752      2.810145
  H      -2.917547      0.871464      2.456736
  H      -6.416253     -5.200770      6.030443
  H     -10.042581     -2.877310      5.697666
  H      -9.639485     -2.676452      3.238819
  H      -1.457606     -3.373766      5.867707
  H      -1.782595     -3.411979     10.171555
  H      -3.256881     -5.414940     10.015742
  N      -4.182209     -3.018508      5.093489
  H      -4.189996     -2.329914      5.854157
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.223888703063
  N      -2.650888     -3.759097      2.649170
  C      -2.233277     -4.653831      1.559468
  C      -2.194204     -6.076988      2.077684
  N      -3.404691     -6.332101      2.899506
  C      -4.591760     -6.666254      2.069419
  C      -5.842785     -6.414089      2.882844
  N      -5.700982     -5.117374      3.562900
  Mo     -3.944375     -4.359397      4.022852
  N      -2.980341     -5.415904      5.381380
  C      -2.385145     -6.724240      5.071248
  C      -3.157184     -7.360527      3.939996
  H      -2.407471     -7.381788      5.951569
  H      -1.320480     -6.574918      4.814351
  H      -4.127434     -7.700064      4.322497
  H      -2.623696     -8.225717      3.514213
  H      -6.720828     -6.404280      2.223446
  H      -6.014688     -7.200386      3.639205
  H      -4.589515     -6.002621      1.193726
  H      -4.535768     -7.709335      1.716851
  H      -1.240054     -4.363895      1.184527
  H      -2.935337     -4.544782      0.714206
  H      -1.318294     -6.199590      2.727926
  H      -2.119962     -6.809354      1.257501
  C      -2.108799     -2.455777      2.639212
  C      -0.724478     -2.308631      2.789212
  C      -0.138051     -1.042185      2.856069
  C       1.327685     -0.877318      3.050724
  O       1.902032      0.193584      3.051327
  C       2.151806     -2.150763      3.342972
  O       1.940609     -2.886871      4.263764
  Cl      3.516125     -2.348557      2.229101
  C      -0.931321      0.110781      2.735087
  C      -2.297152     -0.019099      2.546441
  C      -2.903990     -1.289298      2.499165
  C      -4.352598     -1.405120      2.269515
  O      -5.062320     -2.369583      2.412003
  F      -4.906871     -0.243884      1.831214
  C      -6.900704     -4.538851      4.061293
  C      -7.135112     -4.639371      5.436735
  C      -8.247875     -4.037899      6.030699
  C      -8.478018     -4.118866      7.494565
  O      -9.482414     -3.730452      8.059363
  C      -7.309128     -4.640379      8.360734
  O      -6.213613     -4.151389      8.359314
  Cl     -7.782018     -5.956285      9.443141
  C      -9.172757     -3.342643      5.235646
  C      -8.949778     -3.234258      3.872913
  C      -7.822953     -3.819007      3.261487
  C      -7.685020     -3.534184      1.811008
  O      -8.274734     -2.704515      1.187022
  F      -6.798211     -4.360924      1.161729
  C      -2.685055     -4.924411      6.676064
  C      -1.856352     -3.803801      6.786638
  C      -1.556633     -3.245397      8.032789
  C      -0.732534     -2.012153      8.147365
  O      -0.220328     -1.622872      9.176696
  C      -0.651453     -1.115596      6.882664
  O      -1.594668     -0.873056      6.182497
  Cl      0.938362     -0.381436      6.652133
  C      -2.036981     -3.849115      9.205010
  C      -2.849749     -4.968907      9.111913
  C      -3.202277     -5.509264      7.860883
  C      -4.199489     -6.597709      7.795009
  O      -4.812905     -6.998562      6.843280
  F      -4.420314     -7.165286      9.017875
  H      -0.119005     -3.207773      2.901222
  H      -0.460208      1.091449      2.794615
  H      -2.919125      0.868324      2.440397
  H      -6.411337     -5.196990      6.030318
  H     -10.043357     -2.881235      5.701631
  H      -9.638934     -2.672387      3.242574
  H      -1.454082     -3.374449      5.870079
  H      -1.786304     -3.415642     10.173048
  H      -3.262302     -5.417381     10.013891
  N      -4.181470     -3.018013      5.091082
  H      -4.191191     -2.329575      5.851670
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.223916133494
  N      -2.652137     -3.760205      2.648800
  C      -2.236686     -4.655338      1.558287
  C      -2.197324     -6.078381      2.077530
  N      -3.406009     -6.332244      2.901928
  C      -4.594749     -6.666398      2.074055
  C      -5.844698     -6.411841      2.888429
  N      -5.701857     -5.113869      3.564828
  Mo     -3.944125     -4.358394      4.024267
  N      -2.981275     -5.414671      5.382843
  C      -2.384590     -6.722283      5.073213
  C      -3.156632     -7.359979      3.942587
  H      -2.406503     -7.379745      5.953614
  H      -1.320159     -6.572316      4.816038
  H      -4.125962     -7.701931      4.325088
  H      -2.621408     -8.224115      3.516745
  H      -6.722592     -6.402979      2.228567
  H      -6.016615     -7.196756      3.646197
  H      -4.591997     -6.004481      1.197118
  H      -4.540786     -7.710374      1.723729
  H      -1.243724     -4.365608      1.182775
  H      -2.940646     -4.546585      0.714733
  H      -1.319835     -6.200651      2.725685
  H      -2.125322     -6.811075      1.257475
  C      -2.109248     -2.457063      2.637293
  C      -0.724841     -2.310405      2.788319
  C      -0.137225     -1.044314      2.853104
  C       1.328058     -0.879018      3.049618
  O       1.901201      0.192586      3.052084
  C       2.152098     -2.150718      3.350124
  O       1.931061     -2.890629      4.265615
  Cl      3.534296     -2.338911      2.257394
  C      -0.929922      0.108828      2.729085
  C      -2.295638     -0.020551      2.540156
  C      -2.903669     -1.290389      2.494818
  C      -4.352690     -1.403956      2.267321
  O      -5.064111     -2.367078      2.410350
  F      -4.906156     -0.241448      1.830969
  C      -6.901056     -4.533568      4.063069
  C      -7.140146     -4.641646      5.436852
  C      -8.256073     -4.044167      6.028980
  C      -8.491979     -4.131760      7.491635
  O      -9.496506     -3.744377      8.056358
  C      -7.327733     -4.665973      8.357612
  O      -6.232217     -4.177480      8.371668
  Cl     -7.809371     -5.998686      9.415154
  C      -9.177687     -3.344673      5.234333
  C      -8.949223     -3.227915      3.873189
  C      -7.820733     -3.810116      3.263696
  C      -7.676010     -3.521534      1.814500
  O      -8.254322     -2.682831      1.192001
  F      -6.801433     -4.360421      1.164781
  C      -2.682949     -4.920764      6.676285
  C      -1.851698     -3.802022      6.783445
  C      -1.548280     -3.242882      8.028569
  C      -0.718121     -2.013664      8.139857
  O      -0.196768     -1.628929      9.166248
  C      -0.645543     -1.112641      6.876950
  O      -1.591837     -0.873490      6.179753
  Cl      0.940245     -0.372264      6.641553
  C      -2.028443     -3.843124      9.202326
  C      -2.844071     -4.961249      9.112730
  C      -3.199120     -5.502889      7.863193
  C      -4.196240     -6.591870      7.801059
  O      -4.813329     -6.993512      6.852172
  F      -4.411121     -7.159945      9.024747
  H      -0.120473     -3.209975      2.902915
  H      -0.458333      1.089399      2.786059
  H      -2.916815      0.867160      2.432285
  H      -6.415424     -5.198651      6.029913
  H     -10.050140     -2.886959      5.700554
  H      -9.635741     -2.662093      3.243493
  H      -1.449776     -3.374716      5.866045
  H      -1.775074     -3.408625     10.169191
  H      -3.256197     -5.407020     10.016186
  N      -4.181106     -3.014796      5.089695
  H      -4.193247     -2.325561      5.849446
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.223937395570
  N      -2.652586     -3.760947      2.645173
  C      -2.238462     -4.657752      1.555532
  C      -2.199121     -6.080041      2.077418
  N      -3.406888     -6.331497      2.903759
  C      -4.596944     -6.665334      2.077322
  C      -5.845855     -6.408383      2.892837
  N      -5.701563     -5.108978      3.565577
  Mo     -3.942565     -4.356242      4.023474
  N      -2.980301     -5.412460      5.382532
  C      -2.384288     -6.720349      5.074498
  C      -3.156916     -7.358803      3.944662
  H      -2.406621     -7.377437      5.955252
  H      -1.319819     -6.571476      4.816927
  H      -4.125818     -7.701311      4.327733
  H      -2.621394     -8.222854      3.519012
  H      -6.724021     -6.400703      2.233163
  H      -6.017577     -7.191843      3.652156
  H      -4.594119     -6.004129      1.199864
  H      -4.544629     -7.709736      1.728048
  H      -1.245535     -4.368854      1.179399
  H      -2.943499     -4.550154      0.712807
  H      -1.320695     -6.201320      2.724464
  H      -2.128687     -6.814089      1.258440
  C      -2.108707     -2.458098      2.632036
  C      -0.724362     -2.312227      2.784117
  C      -0.135227     -1.046514      2.845331
  C       1.329900     -0.880742      3.042831
  O       1.903900      0.190308      3.031726
  C       2.151627     -2.149299      3.363907
  O       1.916680     -2.885832      4.278797
  Cl      3.550783     -2.341575      2.294388
  C      -0.926831      0.106798      2.715900
  C      -2.292640     -0.021774      2.527522
  C      -2.902215     -1.291060      2.486354
  C      -4.351623     -1.402741      2.262104
  O      -5.064445     -2.364618      2.406525
  F      -4.904869     -0.238958      1.827939
  C      -6.899899     -4.528225      4.065966
  C      -7.141461     -4.642616      5.438800
  C      -8.259855     -4.049690      6.030939
  C      -8.500324     -4.144623      7.492545
  O      -9.505417     -3.758409      8.056794
  C      -7.338885     -4.684523      8.359011
  O      -6.245131     -4.193058      8.386017
  Cl     -7.823378     -6.032630      9.395855
  C      -9.180049     -3.346897      5.237540
  C      -8.948567     -3.222918      3.877607
  C      -7.818990     -3.802391      3.268128
  C      -7.671882     -3.510250      1.819789
  O      -8.243469     -2.665183      1.199730
  F      -6.805935     -4.355957      1.167594
  C      -2.682067     -4.917729      6.675741
  C      -1.850703     -3.799277      6.782673
  C      -1.546545     -3.240589      8.027928
  C      -0.713071     -2.013722      8.139441
  O      -0.182028     -1.636801      9.163704
  C      -0.644162     -1.108604      6.878532
  O      -1.589621     -0.875657      6.178114
  Cl      0.935599     -0.353642      6.651123
  C      -2.027589     -3.840192      9.201556
  C      -2.843747     -4.958080      9.112140
  C      -3.197854     -5.500246      7.862655
  C      -4.191690     -6.592230      7.800217
  O      -4.807576     -6.995803      6.851407
  F      -4.405013     -7.161045      9.023968
  H      -0.121159     -3.212153      2.901370
  H      -0.454374      1.087160      2.769022
  H      -2.912814      0.866272      2.416883
  H      -6.415075     -5.198652      6.030951
  H     -10.053904     -2.892906      5.704825
  H      -9.633987     -2.654234      3.249271
  H      -1.448579     -3.371765      5.865494
  H      -1.774002     -3.405899     10.168444
  H      -3.255734     -5.403714     10.015707
  N      -4.179602     -3.010711      5.086595
  H      -4.192035     -2.320901      5.845681
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.223966543643
  N      -2.654733     -3.760586      2.640698
  C      -2.241687     -4.658816      1.551990
  C      -2.201998     -6.080183      2.076054
  N      -3.408887     -6.329687      2.904527
  C      -4.600269     -6.663179      2.079785
  C      -5.847823     -6.404130      2.897187
  N      -5.701841     -5.103546      3.567146
  Mo     -3.941392     -4.353598      4.022847
  N      -2.978544     -5.409642      5.381562
  C      -2.384131     -6.718358      5.074578
  C      -3.157830     -7.357189      3.945212
  H      -2.406699     -7.375198      5.955559
  H      -1.319665     -6.570989      4.815988
  H      -4.126139     -7.700039      4.329552
  H      -2.622533     -8.221088      3.519035
  H      -6.726683     -6.397223      2.238257
  H      -6.019345     -7.186473      3.657714
  H      -4.598399     -6.002008      1.202278
  H      -4.549360     -7.707636      1.730646
  H      -1.248912     -4.370613      1.174914
  H      -2.947491     -4.552200      0.709800
  H      -1.322694     -6.200536      2.722071
  H      -2.132884     -6.815435      1.258018
  C      -2.108507     -2.458653      2.627179
  C      -0.724307     -2.316050      2.781408
  C      -0.132172     -1.051793      2.843968
  C       1.332961     -0.888658      3.044492
  O       1.910125      0.180376      3.020305
  C       2.147470     -2.156515      3.388568
  O       1.890889     -2.891015      4.299557
  Cl      3.573353     -2.349573      2.355975
  C      -0.921067      0.103140      2.712602
  C      -2.287121     -0.022153      2.522989
  C      -2.899789     -1.289922      2.481437
  C      -4.349739     -1.398062      2.259831
  O      -5.064412     -2.358652      2.403035
  F      -4.901803     -0.231222      1.830936
  C      -6.900246     -4.524219      4.069925
  C      -7.147005     -4.646378      5.441120
  C      -8.268597     -4.059085      6.032364
  C      -8.517516     -4.167245      7.491816
  O      -9.524870     -3.783120      8.053569
  C      -7.364245     -4.720544      8.359990
  O      -6.271179     -4.229558      8.407303
  Cl     -7.860135     -6.086372      9.368686
  C      -9.185811     -3.351019      5.239813
  C      -8.949547     -3.219070      3.881670
  C      -7.818241     -3.796281      3.273029
  C      -7.670018     -3.502386      1.825003
  O      -8.237622     -2.653745      1.206127
  F      -6.812771     -4.355118      1.170236
  C      -2.676115     -4.912162      6.673119
  C      -1.841963     -3.795321      6.775224
  C      -1.532739     -3.234543      8.018381
  C      -0.692268     -2.011920      8.125459
  O      -0.148213     -1.643288      9.145774
  C      -0.637298     -1.100287      6.867689
  O      -1.585313     -0.878374      6.167198
  Cl      0.931804     -0.323074      6.642169
  C      -2.013436     -3.829556      9.194542
  C      -2.833966     -4.944647      9.109744
  C      -3.191834     -5.489673      7.862523
  C      -4.188245     -6.579433      7.804909
  O      -4.803288     -6.987363      6.857433
  F      -4.404513     -7.141133      9.031649
  H      -0.123416     -3.217421      2.899182
  H      -0.446484      1.082488      2.766007
  H      -2.905115      0.867409      2.412318
  H      -6.420744     -5.202462      6.033708
  H     -10.061688     -2.900920      5.707161
  H      -9.633260     -2.647443      3.254108
  H      -1.440866     -3.370435      5.856320
  H      -1.756381     -3.393882     10.159908
  H      -3.245722     -5.386132     10.015474
  N      -4.179383     -3.005584      5.082165
  H      -4.194203     -2.313110      5.838763
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.223997446104
  N      -2.656879     -3.762524      2.631377
  C      -2.246654     -4.661878      1.543140
  C      -2.206986     -6.082446      2.069056
  N      -3.411800     -6.329602      2.901871
  C      -4.606189     -6.663044      2.081455
  C      -5.850418     -6.401833      2.903291
  N      -5.701558     -5.099167      3.568814
  Mo     -3.938830     -4.352323      4.018418
  N      -2.974074     -5.407989      5.375906
  C      -2.380485     -6.716790      5.068864
  C      -3.157478     -7.356871      3.942098
  H      -2.399949     -7.372765      5.950531
  H      -1.316840     -6.569624      4.806371
  H      -4.124418     -7.699508      4.330129
  H      -2.623448     -8.220801      3.514567
  H      -6.732211     -6.396970      2.248310
  H      -6.018989     -7.182022      3.666689
  H      -4.607923     -6.001707      1.204038
  H      -4.557139     -7.707403      1.732029
  H      -1.254326     -4.374975      1.163662
  H      -2.953570     -4.555500      0.701742
  H      -1.326141     -6.202626      2.713029
  H      -2.140797     -6.819211      1.252116
  C      -2.108482     -2.461433      2.619258
  C      -0.725126     -2.322040      2.779936
  C      -0.131027     -1.059023      2.848240
  C       1.333516     -0.898429      3.057449
  O       1.914776      0.167676      3.017161
  C       2.137363     -2.164575      3.434764
  O       1.850197     -2.894251      4.340817
  Cl      3.595280     -2.364522      2.450452
  C      -0.917232      0.097345      2.713760
  C      -2.282948     -0.024852      2.518258
  C      -2.897778     -1.291325      2.473284
  C      -4.347840     -1.397833      2.251537
  O      -5.063119     -2.357929      2.394435
  F      -4.898888     -0.229715      1.823827
  C      -6.899098     -4.520932      4.075282
  C      -7.148720     -4.646832      5.445792
  C      -8.271607     -4.062321      6.037068
  C      -8.525246     -4.180040      7.494953
  O      -9.533501     -3.795132      8.055102
  C      -7.378416     -4.741218      8.364627
  O      -6.287489     -4.247910      8.429184
  Cl     -7.878424     -6.126148      9.346676
  C      -9.187022     -3.350412      5.245319
  C      -8.948257     -3.214247      3.888194
  C      -7.816533     -3.791395      3.279389
  C      -7.669803     -3.496374      1.831432
  O      -8.231810     -2.642071      1.215346
  F      -6.819535     -4.353664      1.172788
  C      -2.668992     -4.908539      6.666217
  C      -1.835177     -3.790972      6.764367
  C      -1.522664     -3.227911      8.005654
  C      -0.680532     -2.005646      8.109606
  O      -0.120971     -1.646954      9.124869
  C      -0.643932     -1.085613      6.856650
  O      -1.596765     -0.873803      6.159730
  Cl      0.911113     -0.279449      6.633902
  C      -2.000308     -3.821552      9.183997
  C      -2.822058     -4.935971      9.102821
  C      -3.183273     -5.483366      7.857446
  C      -4.180276     -6.572543      7.803730
  O      -4.793440     -6.985119      6.856996
  F      -4.398734     -7.128415      9.032914
  H      -0.126584     -3.224742      2.898619
  H      -0.441142      1.075745      2.771328
  H      -2.898920      0.866089      2.407231
  H      -6.423391     -5.203347      6.039456
  H     -10.063645     -2.901763      5.712669
  H      -9.630861     -2.640707      3.261167
  H      -1.436534     -3.367078      5.843785
  H      -1.740849     -3.384808     10.148237
  H      -3.232139     -5.375376     10.010363
  N      -4.177276     -3.002636      5.075573
  H      -4.195285     -2.307857      5.830117
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.224024917189
  N      -2.658785     -3.764120      2.621931
  C      -2.251152     -4.663976      1.533751
  C      -2.212120     -6.084072      2.060386
  N      -3.414860     -6.329069      2.897408
  C      -4.612171     -6.662599      2.081326
  C      -5.853416     -6.399650      2.907334
  N      -5.701701     -5.096080      3.571376
  Mo     -3.936990     -4.350430      4.013409
  N      -2.968096     -5.405113      5.368907
  C      -2.376737     -6.714966      5.061660
  C      -3.157710     -7.355726      3.937885
  H      -2.394046     -7.369020      5.944755
  H      -1.313785     -6.569266      4.795306
  H      -4.123691     -7.696641      4.329850
  H      -2.626082     -8.220469      3.509152
  H      -6.738283     -6.394840      2.256526
  H      -6.019436     -7.178691      3.672494
  H      -4.617459     -6.001322      1.203817
  H      -4.564641     -7.706959      1.731893
  H      -1.259199     -4.378375      1.152007
  H      -2.958619     -4.556987      0.692766
  H      -1.329968     -6.205172      2.702421
  H      -2.149234     -6.821982      1.244234
  C      -2.107540     -2.464010      2.611353
  C      -0.724642     -2.328333      2.777895
  C      -0.128058     -1.066718      2.850701
  C       1.335826     -0.909587      3.070194
  O       1.923789      0.151394      3.006512
  C       2.126619     -2.172677      3.487460
  O       1.807474     -2.891875      4.391384
  Cl      3.616543     -2.384529      2.556387
  C      -0.910831      0.091469      2.712336
  C      -2.276301     -0.027235      2.511875
  C      -2.893860     -1.292112      2.464780
  C      -4.344228     -1.396567      2.243073
  O      -5.060375     -2.355796      2.387037
  F      -4.893354     -0.227885      1.814790
  C      -6.898114     -4.518640      4.081514
  C      -7.148050     -4.647795      5.451728
  C      -8.270925     -4.064513      6.044219
  C      -8.528234     -4.192632      7.500546
  O      -9.535883     -3.804597      8.060294
  C      -7.390440     -4.769966      8.369723
  O      -6.297187     -4.283730      8.446623
  Cl     -7.904222     -6.163278      9.333936
  C      -9.184854     -3.347917      5.254627
  C      -8.945907     -3.208955      3.897859
  C      -7.815123     -3.787243      3.287296
  C      -7.672823     -3.493368      1.838722
  O      -8.237178     -2.640138      1.223431
  F      -6.825227     -4.352020      1.177524
  C      -2.660877     -4.904346      6.658159
  C      -1.825708     -3.787370      6.753071
  C      -1.510888     -3.222222      7.992604
  C      -0.669737     -1.998583      8.093322
  O      -0.096123     -1.646947      9.102883
  C      -0.657101     -1.069390      6.846238
  O      -1.615927     -0.873814      6.153015
  Cl      0.879593     -0.227239      6.625107
  C      -1.986934     -3.813703      9.172886
  C      -2.811062     -4.926480      9.094647
  C      -3.175522     -5.475700      7.850850
  C      -4.175609     -6.562043      7.800178
  O      -4.783858     -6.980724      6.852863
  F      -4.404296     -7.106288      9.032690
  H      -0.128750     -3.232540      2.897766
  H      -0.432823      1.068726      2.773559
  H      -2.889886      0.865290      2.399931
  H      -6.425263     -5.207734      6.045373
  H     -10.061165     -2.899436      5.722692
  H      -9.628147     -2.634014      3.271746
  H      -1.427340     -3.365616      5.831190
  H      -1.725417     -3.376003     10.136157
  H      -3.220910     -5.363295     10.003582
  N      -4.176037     -3.000320      5.070150
  H      -4.195437     -2.304945      5.824207
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.224050253086
  N      -2.660262     -3.769010      2.609237
  C      -2.257490     -4.668113      1.519280
  C      -2.219851     -6.088614      2.045253
  N      -3.418809     -6.331544      2.888926
  C      -4.620649     -6.665375      2.079815
  C      -5.857103     -6.401196      2.911974
  N      -5.702149     -5.096087      3.572831
  Mo     -3.934945     -4.350824      4.004298
  N      -2.961345     -5.404215      5.357509
  C      -2.369654     -6.713441      5.048193
  C      -3.156400     -7.356490      3.929830
  H      -2.380539     -7.365420      5.932857
  H      -1.308535     -6.566374      4.775246
  H      -4.120460     -7.696195      4.327457
  H      -2.627122     -8.221910      3.499589
  H      -6.746495     -6.397827      2.267481
  H      -6.017769     -7.178348      3.680225
  H      -4.630733     -6.004631      1.201902
  H      -4.575333     -7.710002      1.730903
  H      -1.266034     -4.383995      1.134757
  H      -2.966418     -4.559178      0.679637
  H      -1.335186     -6.211959      2.683395
  H      -2.162666     -6.827174      1.229302
  C      -2.107615     -2.469525      2.602532
  C      -0.726240     -2.335889      2.780659
  C      -0.129659     -1.074972      2.861906
  C       1.332032     -0.920766      3.098656
  O       1.926214      0.135630      3.022390
  C       2.106980     -2.180829      3.556824
  O       1.749467     -2.893010      4.452247
  Cl      3.635557     -2.397507      2.693735
  C      -0.910003      0.084185      2.717829
  C      -2.274098     -0.032865      2.505899
  C      -2.891974     -1.297188      2.452883
  C      -4.341889     -1.402346      2.226405
  O      -5.057936     -2.361184      2.373975
  F      -4.889024     -0.236166      1.790345
  C      -6.896224     -4.517387      4.086697
  C      -7.142513     -4.645114      5.457972
  C      -8.262983     -4.058973      6.052839
  C      -8.516700     -4.186480      7.509811
  O      -9.521234     -3.793289      8.072047
  C      -7.381386     -4.768986      8.377576
  O      -6.288487     -4.282876      8.459551
  Cl     -7.895937     -6.169368      9.332235
  C      -9.177311     -3.340554      5.265560
  C      -8.941551     -3.203021      3.908008
  C      -7.813692     -3.784394      3.294483
  C      -7.676592     -3.492226      1.845125
  O      -8.238411     -2.635711      1.232238
  F      -6.835942     -4.355385      1.180427
  C      -2.653380     -4.902709      6.646032
  C      -1.820089     -3.783848      6.739233
  C      -1.505067     -3.217593      7.978034
  C      -0.669697     -1.989535      8.077562
  O      -0.085292     -1.642104      9.082097
  C      -0.681883     -1.050451      6.837261
  O      -1.647520     -0.869535      6.149723
  Cl      0.835539     -0.172545      6.617507
  C      -1.976952     -3.810493      9.159365
  C      -2.799205     -4.924702      9.082660
  C      -3.165623     -5.474463      7.839618
  C      -4.165353     -6.561222      7.790628
  O      -4.772294     -6.982497      6.843500
  F      -4.395375     -7.102332      9.024121
  H      -0.132430     -3.241060      2.903387
  H      -0.431787      1.060910      2.785823
  H      -2.886204      0.860397      2.391324
  H      -6.421318     -5.207895      6.050777
  H     -10.051416     -2.889430      5.735162
  H      -9.624189     -2.627398      3.282960
  H      -1.422643     -3.362306      5.816610
  H      -1.714552     -3.372346     10.122211
  H      -3.206854     -5.362049      9.992351
  N      -4.174441     -3.002439      5.062971
  H      -4.195383     -2.307752      5.817611
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.224072420162
  N      -2.662054     -3.770725      2.604615
  C      -2.262213     -4.669484      1.513298
  C      -2.224310     -6.090397      2.038861
  N      -3.420693     -6.332803      2.886304
  C      -4.624716     -6.667752      2.081084
  C      -5.859103     -6.403029      2.915382
  N      -5.703017     -5.097353      3.575200
  Mo     -3.935361     -4.349978      4.001089
  N      -2.957664     -5.400804      5.353198
  C      -2.364985     -6.709553      5.042994
  C      -3.155174     -7.355138      3.928868
  H      -2.371595     -7.359552      5.929113
  H      -1.305158     -6.560878      4.766184
  H      -4.118176     -7.693626      4.329908
  H      -2.627160     -8.221571      3.499006
  H      -6.750398     -6.399713      2.273546
  H      -6.017402     -7.179273      3.685046
  H      -4.636386     -6.008698      1.201938
  H      -4.580431     -7.713120      1.734037
  H      -1.271538     -4.385312      1.126756
  H      -2.972702     -4.560087      0.675018
  H      -1.337878     -6.214451      2.674387
  H      -2.170260     -6.829289      1.223045
  C      -2.107749     -2.471756      2.599150
  C      -0.726858     -2.339436      2.783255
  C      -0.129515     -1.078873      2.865008
  C       1.330995     -0.926481      3.109666
  O       1.928812      0.127429      3.028456
  C       2.099770     -2.185014      3.583317
  O       1.730580     -2.891388      4.478650
  Cl      3.638051     -2.408410      2.740331
  C      -0.907846      0.080912      2.715106
  C      -2.271119     -0.035198      2.497540
  C      -2.889810     -1.299020      2.444304
  C      -4.339362     -1.403696      2.213481
  O      -5.056446     -2.361119      2.364464
  F      -4.883196     -0.239776      1.768792
  C      -6.895981     -4.517102      4.089662
  C      -7.140606     -4.647117      5.461118
  C      -8.258856     -4.057698      6.057758
  C      -8.512735     -4.187154      7.514443
  O      -9.511794     -3.783845      8.079436
  C      -7.386117     -4.789609      8.379725
  O      -6.288360     -4.315326      8.468027
  Cl     -7.916528     -6.193073      9.320227
  C      -9.170449     -3.333688      5.273023
  C      -8.935742     -3.194642      3.915234
  C      -7.811120     -3.779246      3.299281
  C      -7.674808     -3.487095      1.849956
  O      -8.233784     -2.627997      1.238217
  F      -6.839310     -4.354452      1.184386
  C      -2.650431     -4.899257      6.641680
  C      -1.817630     -3.779891      6.734916
  C      -1.503216     -3.213854      7.973879
  C      -0.672764     -1.982525      8.073422
  O      -0.084929     -1.634168      9.075545
  C      -0.696507     -1.039257      6.836308
  O      -1.667960     -0.859490      6.156728
  Cl      0.815999     -0.154294      6.609183
  C      -1.972729     -3.808196      9.155294
  C      -2.793686     -4.923313      9.078635
  C      -3.161033     -5.472241      7.835561
  C      -4.159654     -6.560151      7.786979
  O      -4.763871     -6.984661      6.839484
  F      -4.392640     -7.097814      9.021062
  H      -0.134679     -3.245211      2.909360
  H      -0.428954      1.057259      2.783610
  H      -2.881854      0.858458      2.378724
  H      -6.422434     -5.216090      6.051425
  H     -10.042344     -2.879608      5.743823
  H      -9.616885     -2.615631      3.291687
  H      -1.419351     -3.359236      5.812283
  H      -1.709816     -3.370316     10.118117
  H      -3.199930     -5.361964      9.988284
  N      -4.172804     -3.001000      5.059635
  H      -4.188148     -2.304608      5.812770
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7994.856278937246
  N      -2.661526     -3.773401      2.600618
  C      -2.265057     -4.671359      1.507406
  C      -2.228936     -6.093238      2.031318
  N      -3.423540     -6.334907      2.881501
  C      -4.629121     -6.669680      2.078897
  C      -5.861914     -6.405181      2.915160
  N      -5.704357     -5.100081      3.575588
  Mo     -3.935965     -4.350327      3.996126
  N      -2.955528     -5.399738      5.347208
  C      -2.361998     -6.707763      5.035435
  C      -3.155756     -7.355203      3.925242
  H      -2.364057     -7.357177      5.922015
  H      -1.303475     -6.557383      4.754893
  H      -4.117761     -7.692436      4.329503
  H      -2.629204     -8.222813      3.495760
  H      -6.754235     -6.401288      2.274744
  H      -6.018828     -7.181692      3.684833
  H      -4.641048     -6.011406      1.199186
  H      -4.586015     -7.715451      1.732557
  H      -1.274321     -4.388061      1.120337
  H      -2.976627     -4.560133      0.670320
  H      -1.340929     -6.219554      2.664096
  H      -2.178438     -6.831305      1.214574
  C      -2.106363     -2.474863      2.596818
  C      -0.726390     -2.342461      2.788142
  C      -0.129560     -1.081586      2.870167
  C       1.329454     -0.929375      3.122240
  O       1.929472      0.122991      3.037137
  C       2.092727     -2.184611      3.614104
  O       1.711943     -2.885415      4.509103
  Cl      3.642605     -2.411952      2.794875
  C      -0.906929      0.077947      2.713272
  C      -2.269060     -0.038542      2.488846
  C      -2.887237     -1.302539      2.435346
  C      -4.335900     -1.408206      2.199277
  O      -5.053912     -2.364020      2.356069
  F      -4.877037     -0.248204      1.742265
  C      -6.895713     -4.517787      4.091390
  C      -7.135245     -4.646822      5.463879
  C      -8.249504     -4.053014      6.064229
  C      -8.497477     -4.177289      7.522282
  O      -9.491658     -3.768638      8.091862
  C      -7.368952     -4.782379      8.383836
  O      -6.270387     -4.308905      8.468142
  Cl     -7.897895     -6.183529      9.326975
  C      -9.161523     -3.326969      5.282446
  C      -8.931694     -3.189603      3.923558
  C      -7.811258     -3.777202      3.303771
  C      -7.678077     -3.486730      1.853883
  O      -8.237970     -2.627961      1.242442
  F      -6.845387     -4.356095      1.188103
  C      -2.649482     -4.899496      6.636168
  C      -1.820386     -3.777485      6.731434
  C      -1.509504     -3.212254      7.971637
  C      -0.687067     -1.976101      8.073463
  O      -0.104729     -1.622316      9.076923
  C      -0.714146     -1.032293      6.836524
  O      -1.684072     -0.862304      6.152219
  Cl      0.791136     -0.133551      6.615332
  C      -1.976986     -3.810053      9.151916
  C      -2.792912     -4.928799      9.073425
  C      -3.157820     -5.476557      7.829269
  C      -4.152982     -6.567675      7.778706
  O      -4.757988     -6.990737      6.830975
  F      -4.381904     -7.110610      9.011038
  H      -0.135111     -3.248289      2.918191
  H      -0.428258      1.054414      2.781588
  H      -2.879162      0.854868      2.364833
  H      -6.416962     -5.219608      6.050260
  H     -10.030192     -2.869387      5.755844
  H      -9.613442     -2.608821      3.302272
  H      -1.422306     -3.354888      5.809607
  H      -1.716484     -3.372094     10.115358
  H      -3.197694     -5.370690      9.982134
  N      -4.173223     -3.002820      5.056615
  H      -4.187265     -2.308628      5.811778
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.224072731263
  N      -2.660359     -3.774545      2.601148
  C      -2.265491     -4.672486      1.506751
  C      -2.232503     -6.095823      2.028907
  N      -3.427326     -6.337109      2.878447
  C      -4.632348     -6.670469      2.075277
  C      -5.865527     -6.407203      2.910717
  N      -5.707340     -5.103933      3.573966
  Mo     -3.938907     -4.350528      3.992338
  N      -2.957396     -5.398082      5.343878
  C      -2.364302     -6.706147      5.031357
  C      -3.160708     -7.354696      3.924454
  H      -2.364027     -7.355673      5.917937
  H      -1.306455     -6.555180      4.749376
  H      -4.122858     -7.689367      4.330134
  H      -2.635776     -8.224642      3.497261
  H      -6.756457     -6.401187      2.268291
  H      -6.023828     -7.185300      3.678462
  H      -4.640565     -6.013096      1.194916
  H      -4.590278     -7.716776      1.729633
  H      -1.273801     -4.390068      1.121717
  H      -2.977063     -4.559769      0.670062
  H      -1.343995     -6.224302      2.660339
  H      -2.183669     -6.832439      1.210819
  C      -2.103857     -2.476606      2.598852
  C      -0.724440     -2.343403      2.796262
  C      -0.127907     -1.081845      2.874402
  C       1.330019     -0.929178      3.128524
  O       1.930629      0.123030      3.043340
  C       2.092284     -2.180648      3.631498
  O       1.709940     -2.876505      4.529762
  Cl      3.645753     -2.410436      2.821090
  C      -0.904537      0.077084      2.709592
  C      -2.265528     -0.040431      2.479809
  C      -2.883158     -1.304754      2.428230
  C      -4.330551     -1.410227      2.184952
  O      -5.050987     -2.363073      2.347603
  F      -4.866983     -0.254333      1.713026
  C      -6.897830     -4.520043      4.090374
  C      -7.131534     -4.651276      5.463492
  C      -8.241491     -4.053470      6.069001
  C      -8.483730     -4.171190      7.528474
  O      -9.472929     -3.759047      8.103489
  C      -7.350566     -4.775923      8.386260
  O      -6.252579     -4.299410      8.464859
  Cl     -7.873565     -6.173185      9.334068
  C      -9.154036     -3.324877      5.291398
  C      -8.929863     -3.186759      3.931519
  C      -7.814014     -3.775237      3.306852
  C      -7.681746     -3.484558      1.856969
  O      -8.242749     -2.626124      1.245828
  F      -6.851045     -4.355254      1.192393
  C      -2.650374     -4.899791      6.632840
  C      -1.824622     -3.775500      6.729872
  C      -1.515965     -3.212372      7.971713
  C      -0.702807     -1.971276      8.075753
  O      -0.129877     -1.607979      9.081430
  C      -0.729073     -1.028730      6.837419
  O      -1.695257     -0.869816      6.145052
  Cl      0.770594     -0.119682      6.622714
  C      -1.979757     -3.814168      9.150860
  C      -2.790464     -4.936787      9.071061
  C      -3.154454     -5.481926      7.825836
  C      -4.150669     -6.573976      7.774816
  O      -4.763131     -6.990541      6.828695
  F      -4.371341     -7.123808      9.005413
  H      -0.133872     -3.249066      2.931120
  H      -0.425981      1.053843      2.774085
  H      -2.874994      0.852419      2.348863
  H      -6.412168     -5.230041      6.042368
  H     -10.019361     -2.864636      5.768407
  H      -9.612595     -2.602966      3.314051
  H      -1.428530     -3.350228      5.808610
  H      -1.720796     -3.376127     10.114659
  H      -3.193137     -5.382264      9.978885
  N      -4.174863     -3.004657      5.054626
  H      -4.185031     -2.312938      5.812027
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.223680092099
  N      -2.671283     -3.761958      2.610431
  C      -2.259633     -4.665277      1.526527
  C      -2.216531     -6.083236      2.058375
  N      -3.418379     -6.327941      2.898486
  C      -4.617851     -6.666331      2.086260
  C      -5.857125     -6.398792      2.914842
  N      -5.705827     -5.089165      3.569871
  Mo     -3.940627     -4.347126      4.011549
  N      -2.969241     -5.400867      5.368153
  C      -2.379363     -6.712874      5.063836
  C      -3.158292     -7.355353      3.938612
  H      -2.398301     -7.363925      5.949062
  H      -1.315858     -6.569657      4.796853
  H      -4.123761     -7.697738      4.331309
  H      -2.625485     -8.218437      3.508703
  H      -6.745202     -6.399372      2.268694
  H      -6.019812     -7.172711      3.685962
  H      -4.630384     -6.006484      1.207644
  H      -4.569316     -7.710870      1.738674
  H      -1.268610     -4.379143      1.142323
  H      -2.965811     -4.562282      0.683627
  H      -1.334737     -6.200033      2.702004
  H      -2.151587     -6.824825      1.245590
  C      -2.118395     -2.461458      2.599428
  C      -0.737138     -2.331653      2.777658
  C      -0.136683     -1.073307      2.865106
  C       1.324446     -0.922774      3.112701
  O       1.923920      0.129510      3.025146
  C       2.092501     -2.186334      3.572793
  O       1.725497     -2.899910      4.463086
  Cl      3.614469     -2.420663      2.700652
  C      -0.912989      0.088337      2.721446
  C      -2.277581     -0.023882      2.509433
  C      -2.900865     -1.285577      2.455182
  C      -4.352681     -1.381797      2.233711
  O      -5.072488     -2.339611      2.368448
  F      -4.897904     -0.204553      1.822737
  C      -6.905306     -4.518268      4.082017
  C      -7.166393     -4.652592      5.449697
  C      -8.296293     -4.078530      6.035934
  C      -8.563692     -4.224299      7.488688
  O      -9.574901     -3.835187      8.042606
  C      -7.433980     -4.804463      8.362349
  O      -6.340133     -4.322262      8.449548
  Cl     -7.946363     -6.227407      9.289524
  C      -9.208098     -3.360923      5.243103
  C      -8.959100     -3.215597      3.888937
  C      -7.820799     -3.789533      3.284229
  C      -7.675908     -3.488138      1.837168
  O      -8.220721     -2.616435      1.230733
  F      -6.818966     -4.335955      1.171280
  C      -2.649803     -4.892529      6.652677
  C      -1.803995     -3.782040      6.732211
  C      -1.467651     -3.212887      7.964240
  C      -0.602504     -2.003071      8.050713
  O       0.024227     -1.687244      9.039875
  C      -0.613077     -1.061846      6.812005
  O      -1.593880     -0.826635      6.163693
  Cl      0.918625     -0.212601      6.579923
  C      -1.936457     -3.794450      9.153172
  C      -2.774612     -4.897420      9.089357
  C      -3.157924     -5.451776      7.853043
  C      -4.159426     -6.535837      7.819002
  O      -4.757420     -6.976535      6.875523
  F      -4.378247     -7.071182      9.057380
  H      -0.145964     -3.238082      2.902692
  H      -0.432255      1.063387      2.795408
  H      -2.886848      0.871757      2.398966
  H      -6.447471     -5.208201      6.052504
  H     -10.089535     -2.918479      5.707049
  H      -9.639016     -2.641923      3.259292
  H      -1.409936     -3.369682      5.804042
  H      -1.657205     -3.357453     10.111787
  H      -3.176792     -5.326291     10.005537
  N      -4.183918     -2.994652      5.063517
  H      -4.205861     -2.296180      5.814945
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.224133818087
  N      -2.667897     -3.765790      2.602520
  C      -2.265243     -4.667088      1.512659
  C      -2.225815     -6.088404      2.038778
  N      -3.422919     -6.333356      2.885577
  C      -4.626019     -6.671573      2.079455
  C      -5.861993     -6.405473      2.912284
  N      -5.707808     -5.098005      3.570852
  Mo     -3.941314     -4.346825      4.000215
  N      -2.962623     -5.397710      5.353912
  C      -2.368892     -6.707326      5.044412
  C      -3.156168     -7.355138      3.928871
  H      -2.375728     -7.358009      5.930066
  H      -1.308674     -6.558125      4.768842
  H      -4.118850     -7.695546      4.329359
  H      -2.625976     -8.220808      3.500273
  H      -6.751754     -6.404020      2.268413
  H      -6.021858     -7.181025      3.682301
  H      -4.637976     -6.014187      1.199053
  H      -4.580259     -7.717360      1.734063
  H      -1.274273     -4.382416      1.127246
  H      -2.974945     -4.559338      0.673489
  H      -1.339451     -6.211130      2.674682
  H      -2.169693     -6.826586      1.222382
  C      -2.112159     -2.466325      2.593471
  C      -0.732525     -2.337565      2.786895
  C      -0.130826     -1.079137      2.867451
  C       1.327814     -0.931138      3.125381
  O       1.932709      0.117861      3.033462
  C       2.084360     -2.188512      3.621407
  O       1.703317     -2.881613      4.522206
  Cl      3.635251     -2.422930      2.804583
  C      -0.903191      0.082571      2.704454
  C      -2.265377     -0.029275      2.477696
  C      -2.889734     -1.290546      2.427333
  C      -4.339472     -1.385403      2.190432
  O      -5.065433     -2.335898      2.342742
  F      -4.873281     -0.217592      1.742216
  C      -6.903556     -4.522665      4.087054
  C      -7.147633     -4.655238      5.458095
  C      -8.265152     -4.069104      6.057698
  C      -8.511062     -4.198027      7.515502
  O      -9.510007     -3.801302      8.085360
  C      -7.372203     -4.787466      8.373519
  O      -6.279510     -4.300454      8.454416
  Cl     -7.884180     -6.189910      9.325924
  C      -9.180405     -3.346561      5.275224
  C      -8.947918     -3.205243      3.917340
  C      -7.821918     -3.785675      3.299161
  C      -7.686725     -3.486139      1.850975
  O      -8.243630     -2.621480      1.245108
  F      -6.843152     -4.342321      1.181217
  C      -2.649910     -4.896429      6.642344
  C      -1.815937     -3.777721      6.733739
  C      -1.495843     -3.213148      7.972252
  C      -0.657355     -1.987077      8.071858
  O      -0.067827     -1.644762      9.075134
  C      -0.676056     -1.040116      6.837028
  O      -1.640805     -0.865166      6.146654
  Cl      0.843287     -0.168150      6.608107
  C      -1.963438     -3.807596      9.154555
  C      -2.785908     -4.921791      9.079656
  C      -3.156684     -5.469976      7.837357
  C      -4.151481     -6.560460      7.791524
  O      -4.766186     -6.978148      6.848081
  F      -4.380201     -7.098420      9.026393
  H      -0.144723     -3.244738      2.923180
  H      -0.421072      1.057414      2.771920
  H      -2.871526      0.866341      2.350612
  H      -6.426227     -5.222197      6.046904
  H     -10.052086     -2.894712      5.748578
  H      -9.631189     -2.626320      3.296010
  H      -1.419936     -3.356759      5.810333
  H      -1.696361     -3.371286     10.116952
  H      -3.188484     -5.361579      9.990411
  N      -4.184912     -2.999913      5.059503
  H      -4.213918     -2.294482      5.804169
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.223517538070
  N      -2.663154     -3.770325      2.596838
  C      -2.273459     -4.668121      1.498389
  C      -2.239312     -6.094109      2.016323
  N      -3.430296     -6.339449      2.870702
  C      -4.637416     -6.674711      2.071349
  C      -5.869521     -6.410600      2.908134
  N      -5.710412     -5.107826      3.573551
  Mo     -3.942160     -4.346306      3.988820
  N      -2.954829     -5.394376      5.337517
  C      -2.357160     -6.700527      5.020175
  C      -3.156625     -7.353818      3.917990
  H      -2.348500     -7.350784      5.906085
  H      -1.301548     -6.543796      4.733473
  H      -4.116164     -7.690399      4.328034
  H      -2.630739     -8.223517      3.491220
  H      -6.760604     -6.403223      2.265774
  H      -6.027871     -7.189149      3.675341
  H      -4.645570     -6.020064      1.188978
  H      -4.596595     -7.722121      1.728417
  H      -1.282613     -4.385151      1.111644
  H      -2.988153     -4.553466      0.664753
  H      -1.347321     -6.224951      2.642213
  H      -2.194717     -6.827325      1.195033
  C      -2.100425     -2.473918      2.593022
  C      -0.721887     -2.349586      2.802049
  C      -0.115184     -1.092491      2.872116
  C       1.342238     -0.952177      3.132254
  O       1.952578      0.094818      3.051430
  C       2.085890     -2.205003      3.659778
  O       1.673642     -2.902556      4.543515
  Cl      3.638559     -2.471122      2.859952
  C      -0.880850      0.071056      2.691388
  C      -2.240543     -0.037756      2.449790
  C      -2.868503     -1.297294      2.402089
  C      -4.315199     -1.388218      2.144086
  O      -5.050437     -2.327868      2.315269
  F      -4.830511     -0.233165      1.647593
  C      -6.901041     -4.525067      4.092728
  C      -7.124576     -4.656809      5.467292
  C      -8.226222     -4.053151      6.082394
  C      -8.449933     -4.160442      7.545254
  O      -9.432059     -3.749324      8.132559
  C      -7.304730     -4.764646      8.388843
  O      -6.204891     -4.288802      8.446699
  Cl     -7.809457     -6.165025      9.339020
  C      -9.142648     -3.322677      5.311843
  C      -8.929763     -3.186727      3.949638
  C      -7.820332     -3.776604      3.316114
  C      -7.695418     -3.486557      1.865644
  O      -8.277635     -2.643142      1.253232
  F      -6.886297     -4.372294      1.195665
  C      -2.648351     -4.901670      6.629470
  C      -1.831530     -3.771194      6.732213
  C      -1.531586     -3.210075      7.977232
  C      -0.740071     -1.956278      8.089934
  O      -0.193599     -1.577951      9.104980
  C      -0.772610     -1.008885      6.855371
  O      -1.741277     -0.855579      6.164978
  Cl      0.670538      0.001107      6.721735
  C      -1.990472     -3.821454      9.152985
  C      -2.790179     -4.951548      9.067936
  C      -3.149913     -5.492347      7.819917
  C      -4.148830     -6.582943      7.764641
  O      -4.767679     -6.990622      6.818634
  F      -4.354818     -7.150807      8.989517
  H      -0.139864     -3.259330      2.947608
  H      -0.394606      1.044457      2.749247
  H      -2.840988      0.858873      2.303828
  H      -6.403100     -5.242347      6.036531
  H     -10.002018     -2.858033      5.795387
  H      -9.616053     -2.601069      3.337825
  H      -1.437932     -3.339070      5.813173
  H      -1.738724     -3.383162     10.118583
  H      -3.191796     -5.403064      9.973199
  N      -4.183968     -3.005514      5.056511
  H      -4.176707     -2.350345      5.845838
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.224066517824
  N      -2.673529     -3.767825      2.599310
  C      -2.279326     -4.665629      1.502562
  C      -2.242036     -6.091035      2.021545
  N      -3.433974     -6.339254      2.874399
  C      -4.638927     -6.678795      2.073204
  C      -5.873026     -6.415820      2.908030
  N      -5.717768     -5.111538      3.571716
  Mo     -3.952185     -4.346794      3.991014
  N      -2.963356     -5.392946      5.341264
  C      -2.363619     -6.698609      5.025296
  C      -3.159708     -7.353778      3.921591
  H      -2.354333     -7.348493      5.911558
  H      -1.308033     -6.540439      4.738670
  H      -4.119145     -7.692398      4.330583
  H      -2.631443     -8.222123      3.495287
  H      -6.763155     -6.411491      2.264457
  H      -6.031275     -7.193691      3.675981
  H      -4.648939     -6.024501      1.190551
  H      -4.594492     -7.726050      1.730788
  H      -1.288600     -4.380685      1.116890
  H      -2.992727     -4.553096      0.667443
  H      -1.350863     -6.219470      2.649195
  H      -2.193974     -6.824333      1.200439
  C      -2.113789     -2.469658      2.595149
  C      -0.737677     -2.341642      2.815985
  C      -0.134664     -1.082940      2.891201
  C       1.319274     -0.936272      3.169891
  O       1.930113      0.109142      3.074384
  C       2.060413     -2.182794      3.715673
  O       1.654031     -2.856002      4.620771
  Cl      3.634980     -2.433306      2.953929
  C      -0.901068      0.078157      2.698745
  C      -2.258590     -0.034069      2.446435
  C      -2.883925     -1.294827      2.398607
  C      -4.329857     -1.388263      2.137464
  O      -5.064362     -2.328623      2.307800
  F      -4.846222     -0.233312      1.640566
  C      -6.911528     -4.531905      4.087855
  C      -7.141787     -4.661984      5.461515
  C      -8.247514     -4.061197      6.070952
  C      -8.476497     -4.169761      7.532862
  O      -9.460251     -3.755549      8.115547
  C      -7.328666     -4.759620      8.381749
  O      -6.231619     -4.277517      8.437612
  Cl     -7.824026     -6.163047      9.334600
  C      -9.162973     -3.333608      5.295505
  C      -8.943770     -3.198149      3.934497
  C      -7.829410     -3.786596      3.306870
  C      -7.699084     -3.494503      1.857072
  O      -8.253499     -2.629409      1.249196
  F      -6.844074     -4.344397      1.196673
  C      -2.648059     -4.896129      6.629969
  C      -1.820599     -3.772803      6.723297
  C      -1.501251     -3.213170      7.964208
  C      -0.684739     -1.974125      8.067034
  O      -0.107788     -1.614261      9.071792
  C      -0.695843     -1.036379      6.824538
  O      -1.654205     -0.876746      6.121450
  Cl      0.806792     -0.129507      6.624086
  C      -1.956978     -3.817417      9.145262
  C      -2.768898     -4.939459      9.069167
  C      -3.143291     -5.480805      7.825470
  C      -4.144272     -6.568575      7.780499
  O      -4.765120     -6.982024      6.838594
  F      -4.331052     -7.143873      9.005189
  H      -0.155027     -3.249472      2.969678
  H      -0.417816      1.052844      2.760189
  H      -2.860059      0.861007      2.295338
  H      -6.420940     -5.242504      6.037064
  H     -10.025556     -2.870905      5.775148
  H      -9.628397     -2.614515      3.318945
  H      -1.429523     -3.347133      5.800227
  H      -1.690192     -3.381772     10.108018
  H      -3.164606     -5.386902      9.979078
  N      -4.201941     -3.006280      5.057168
  H      -4.216675     -2.328162      5.826992
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.223765176455
  N      -2.677653     -3.761182      2.591360
  C      -2.279541     -4.661950      1.500269
  C      -2.231011     -6.081503      2.028289
  N      -3.422102     -6.329577      2.883366
  C      -4.628360     -6.673643      2.083885
  C      -5.861318     -6.403836      2.920711
  N      -5.705848     -5.093126      3.573120
  Mo     -3.939489     -4.342852      3.999868
  N      -2.954071     -5.393801      5.350221
  C      -2.356890     -6.701164      5.038357
  C      -3.145613     -7.351723      3.924252
  H      -2.357973     -7.350975      5.924826
  H      -1.298292     -6.548779      4.756971
  H      -4.105387     -7.695959      4.329418
  H      -2.614193     -8.214496      3.492083
  H      -6.754455     -6.405278      2.281606
  H      -6.018275     -7.175867      3.694943
  H      -4.649391     -6.017808      1.202391
  H      -4.581360     -7.719540      1.740345
  H      -1.292011     -4.375431      1.107147
  H      -2.994127     -4.556024      0.664778
  H      -1.340992     -6.201023      2.659939
  H      -2.177035     -6.820429      1.212278
  C      -2.115775     -2.463896      2.582655
  C      -0.737729     -2.345586      2.786716
  C      -0.127326     -1.092403      2.877109
  C       1.330091     -0.955018      3.153322
  O       1.948594      0.083615      3.041577
  C       2.067685     -2.219315      3.662648
  O       1.655891     -2.916426      4.546757
  Cl      3.625793     -2.476137      2.865684
  C      -0.890180      0.074676      2.709292
  C      -2.252026     -0.027039      2.472839
  C      -2.885760     -1.283366      2.417004
  C      -4.336809     -1.367912      2.179679
  O      -5.069509     -2.313519      2.327626
  F      -4.861940     -0.192991      1.736571
  C      -6.903009     -4.522434      4.091562
  C      -7.153634     -4.651992      5.461836
  C      -8.273944     -4.068288      6.056461
  C      -8.523703     -4.204261      7.513103
  O      -9.523462     -3.801858      8.078657
  C      -7.391753     -4.799571      8.372710
  O      -6.301569     -4.311404      8.472244
  Cl     -7.922930     -6.193000      9.333996
  C      -9.188307     -3.346699      5.269862
  C      -8.951399     -3.208927      3.912736
  C      -7.821423     -3.791220      3.299586
  C      -7.690181     -3.497358      1.849609
  O      -8.260385     -2.644775      1.239409
  F      -6.863860     -4.368031      1.174316
  C      -2.638431     -4.892032      6.638641
  C      -1.811429     -3.767832      6.727340
  C      -1.483209     -3.204757      7.964715
  C      -0.646233     -1.975875      8.065698
  O      -0.032634     -1.656289      9.061681
  C      -0.693588     -1.008956      6.846796
  O      -1.668044     -0.834027      6.170461
  Cl      0.812336     -0.114211      6.614496
  C      -1.937579     -3.808287      9.148518
  C      -2.756257     -4.925141      9.075139
  C      -3.134081     -5.471953      7.833960
  C      -4.117015     -6.571273      7.790519
  O      -4.746500     -6.978052      6.852509
  F      -4.353525     -7.096415      9.030004
  H      -0.157781     -3.256986      2.927151
  H      -0.402299      1.046050      2.785433
  H      -2.851173      0.873214      2.345627
  H      -6.434460     -5.212456      6.060028
  H     -10.062244     -2.896041      5.740047
  H      -9.634204     -2.634417      3.286971
  H      -1.425145     -3.340339      5.802732
  H      -1.664021     -3.376284     10.111050
  H      -3.147655     -5.371364      9.987768
  N      -4.191122     -2.996423      5.057451
  H      -4.246263     -2.268265      5.778556
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.224204943386
  N      -2.676712     -3.762362      2.593218
  C      -2.280236     -4.663758      1.501207
  C      -2.234046     -6.084550      2.028111
  N      -3.425429     -6.332318      2.881944
  C      -4.631160     -6.673963      2.081810
  C      -5.864291     -6.405565      2.917860
  N      -5.708098     -5.096549      3.572541
  Mo     -3.941580     -4.343423      3.998261
  N      -2.956441     -5.393055      5.348828
  C      -2.360332     -6.700765      5.036781
  C      -3.150966     -7.351754      3.925176
  H      -2.361076     -7.350618      5.923103
  H      -1.301990     -6.548424      4.755930
  H      -4.111178     -7.693947      4.330307
  H      -2.620458     -8.216602      3.495416
  H      -6.756324     -6.405152      2.277008
  H      -6.021933     -7.178696      3.690793
  H      -4.647226     -6.019058      1.199604
  H      -4.586003     -7.720644      1.739322
  H      -1.292128     -4.377483      1.109674
  H      -2.995310     -4.557452      0.666492
  H      -1.343654     -6.205178      2.658757
  H      -2.181095     -6.822503      1.211308
  C      -2.113594     -2.465553      2.584155
  C      -0.734654     -2.346042      2.786807
  C      -0.123463     -1.091920      2.864665
  C       1.335200     -0.953658      3.128543
  O       1.948228      0.090070      3.032591
  C       2.073625     -2.209724      3.655655
  O       1.669564     -2.889314      4.556771
  Cl      3.641993     -2.460328      2.878471
  C      -0.886636      0.074267      2.691870
  C      -2.248487     -0.029117      2.458137
  C      -2.882041     -1.285873      2.409442
  C      -4.332205     -1.370110      2.167673
  O      -5.067186     -2.312522      2.322026
  F      -4.852738     -0.199430      1.709473
  C      -6.903369     -4.523327      4.092177
  C      -7.144788     -4.656247      5.463409
  C      -8.260291     -4.069325      6.065894
  C      -8.501520     -4.198103      7.524644
  O      -9.500552     -3.804560      8.096547
  C      -7.361801     -4.790029      8.379566
  O      -6.266377     -4.308558      8.455240
  Cl     -7.866476     -6.209531      9.311407
  C      -9.177519     -3.346973      5.285171
  C      -8.948241     -3.206554      3.926703
  C      -7.823067     -3.786815      3.306325
  C      -7.691952     -3.489757      1.857314
  O      -8.260583     -2.634818      1.248646
  F      -6.852656     -4.349803      1.186681
  C      -2.643695     -4.893842      6.638147
  C      -1.814483     -3.771820      6.731390
  C      -1.495599     -3.208945      7.971096
  C      -0.665052     -1.977628      8.075875
  O      -0.079019     -1.637447      9.081857
  C      -0.701403     -1.017863      6.851444
  O      -1.666484     -0.858742      6.157842
  Cl      0.792581     -0.096670      6.648635
  C      -1.959448     -3.809081      9.152092
  C      -2.778667     -4.925352      9.074934
  C      -3.149383     -5.471270      7.831589
  C      -4.149674     -6.558270      7.783704
  O      -4.758987     -6.978243      6.837580
  F      -4.368377     -7.107879      9.015752
  H      -0.154570     -3.257210      2.929368
  H      -0.398113      1.046087      2.757138
  H      -2.847340      0.870267      2.323565
  H      -6.422664     -5.223502      6.050950
  H     -10.047963     -2.894817      5.760486
  H      -9.633259     -2.628626      3.306464
  H      -1.421347     -3.346320      5.808917
  H      -1.693931     -3.374012     10.115460
  H      -3.180449     -5.367566      9.984875
  N      -4.191321     -2.996804      5.056077
  H      -4.218604     -2.306486      5.814588
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.223683596487
  N      -2.680192     -3.764111      2.598318
  C      -2.286375     -4.661047      1.499844
  C      -2.244533     -6.087362      2.017599
  N      -3.434849     -6.340302      2.870705
  C      -4.638865     -6.681350      2.069583
  C      -5.873590     -6.420263      2.903583
  N      -5.719509     -5.116301      3.567417
  Mo     -3.955848     -4.347859      3.989696
  N      -2.964234     -5.392190      5.338543
  C      -2.362081     -6.696198      5.020954
  C      -3.158211     -7.352924      3.918490
  H      -2.350485     -7.346832      5.906609
  H      -1.307272     -6.535215      4.733971
  H      -4.116803     -7.693275      4.327659
  H      -2.628224     -8.220829      3.492999
  H      -6.762797     -6.416148      2.258549
  H      -6.031754     -7.198225      3.671429
  H      -4.647225     -6.028440      1.185973
  H      -4.593724     -7.729293      1.728773
  H      -1.296876     -4.372896      1.113689
  H      -3.002025     -4.550150      0.666685
  H      -1.351915     -6.213522      2.643494
  H      -2.195195     -6.819121      1.195226
  C      -2.116348     -2.467232      2.597696
  C      -0.741298     -2.342394      2.829580
  C      -0.134450     -1.085043      2.902483
  C       1.317753     -0.942156      3.188468
  O       1.931101      0.102630      3.101594
  C       2.050448     -2.185929      3.750719
  O       1.624735     -2.866201      4.641437
  Cl      3.608997     -2.476306      2.970843
  C      -0.895993      0.077454      2.699641
  C      -2.251940     -0.032029      2.438824
  C      -2.880937     -1.291040      2.391347
  C      -4.325902     -1.378840      2.121713
  O      -5.066807     -2.313165      2.292938
  F      -4.832019     -0.223230      1.614704
  C      -6.913352     -4.538225      4.085230
  C      -7.138669     -4.673481      5.458865
  C      -8.241819     -4.072701      6.073923
  C      -8.465299     -4.179749      7.536887
  O      -9.447697     -3.770098      8.124463
  C      -7.312282     -4.770555      8.380033
  O      -6.225565     -4.267850      8.455719
  Cl     -7.816946     -6.143468      9.368697
  C      -9.159299     -3.343740      5.303165
  C      -8.944598     -3.204191      3.941761
  C      -7.832465     -3.789342      3.309057
  C      -7.702278     -3.492773      1.860296
  O      -8.255881     -2.625355      1.254848
  F      -6.829819     -4.326973      1.204042
  C      -2.647777     -4.895069      6.626363
  C      -1.822398     -3.770607      6.718026
  C      -1.504937     -3.209070      7.958334
  C      -0.689882     -1.969735      8.058883
  O      -0.115463     -1.603667      9.063145
  C      -0.677741     -1.048492      6.804592
  O      -1.635456     -0.869760      6.105222
  Cl      0.817380     -0.122566      6.640466
  C      -1.961722     -3.810533      9.140033
  C      -2.770435     -4.935222      9.065894
  C      -3.141301     -5.479859      7.822828
  C      -4.135888     -6.573616      7.778945
  O      -4.763244     -6.984479      6.840207
  F      -4.333230     -7.136602      9.007458
  H      -0.162743     -3.251862      2.990427
  H      -0.410187      1.051033      2.758244
  H      -2.849453      0.864223      2.279360
  H      -6.415172     -5.257204      6.027543
  H     -10.019888     -2.881462      5.786879
  H      -9.630766     -2.617798      3.330529
  H      -1.431698     -3.346074      5.794441
  H      -1.696563     -3.371961     10.101876
  H      -3.165520     -5.382191      9.976255
  N      -4.211075     -3.007950      5.055083
  H      -4.250137     -2.303157      5.799487
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.224193969025
  N      -2.683867     -3.762729      2.592244
  C      -2.290832     -4.660124      1.494894
  C      -2.245647     -6.084473      2.015320
  N      -3.434198     -6.336461      2.871847
  C      -4.640457     -6.679067      2.073886
  C      -5.873038     -6.414390      2.910696
  N      -5.717174     -5.107865      3.569958
  Mo     -3.952122     -4.345472      3.991208
  N      -2.959868     -5.391705      5.338742
  C      -2.358491     -6.695966      5.021108
  C      -3.154599     -7.351643      3.917090
  H      -2.347510     -7.345965      5.907275
  H      -1.303486     -6.536391      4.732726
  H      -4.112476     -7.693453      4.327416
  H      -2.624737     -8.217756      3.488429
  H      -6.764922     -6.411967      2.269461
  H      -6.029586     -7.189806      3.681500
  H      -4.654778     -6.025681      1.190625
  H      -4.595403     -7.726527      1.732686
  H      -1.302676     -4.372175      1.104800
  H      -3.007483     -4.550328      0.662152
  H      -1.352552     -6.208680      2.641206
  H      -2.196499     -6.818363      1.194694
  C      -2.117723     -2.466934      2.592039
  C      -0.742897     -2.347972      2.823319
  C      -0.132516     -1.093559      2.907217
  C       1.319395     -0.956762      3.202436
  O       1.942017      0.080677      3.098738
  C       2.044192     -2.209967      3.755279
  O       1.618865     -2.883177      4.651595
  Cl      3.623166     -2.476643      3.007805
  C      -0.890410      0.072420      2.711157
  C      -2.247202     -0.031047      2.450223
  C      -2.880461     -1.287628      2.395968
  C      -4.327215     -1.371176      2.132593
  O      -5.068171     -2.306900      2.296552
  F      -4.835013     -0.208215      1.642809
  C      -6.911677     -4.531910      4.088817
  C      -7.144340     -4.663460      5.461845
  C      -8.252279     -4.066335      6.070259
  C      -8.483293     -4.180795      7.531555
  O      -9.468907     -3.767989      8.112359
  C      -7.334019     -4.763803      8.382020
  O      -6.238184     -4.279552      8.438125
  Cl     -7.822937     -6.175929      9.328243
  C      -9.168590     -3.339751      5.294066
  C      -8.947964     -3.203593      3.933493
  C      -7.831055     -3.789964      3.306930
  C      -7.704412     -3.500236      1.856231
  O      -8.278723     -2.651496      1.244000
  F      -6.871537     -4.367851      1.189502
  C      -2.640556     -4.892185      6.625645
  C      -1.816338     -3.766194      6.713265
  C      -1.492286     -3.203323      7.951432
  C      -0.673509     -1.964671      8.049804
  O      -0.083053     -1.613260      9.049575
  C      -0.696196     -1.023487      6.810167
  O      -1.660709     -0.860770      6.116461
  Cl      0.799537     -0.104864      6.609149
  C      -1.942402     -3.806774      9.135471
  C      -2.752537     -4.930390      9.064498
  C      -3.129661     -5.476249      7.823426
  C      -4.120176     -6.572726      7.783421
  O      -4.748353     -6.985667      6.846394
  F      -4.323031     -7.125144      9.016247
  H      -0.167229     -3.259721      2.980537
  H      -0.402186      1.044169      2.779630
  H      -2.842397      0.868156      2.298966
  H      -6.422969     -5.240408      6.040554
  H     -10.032835     -2.879743      5.773271
  H      -9.633697     -2.622461      3.316868
  H      -1.430655     -3.340204      5.787975
  H      -1.671940     -3.369867     10.096627
  H      -3.142421     -5.377709      9.977039
  N      -4.208509     -3.003631      5.053506
  H      -4.238112     -2.315854      5.814219
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.223710824845
  N      -2.682786     -3.760516      2.583053
  C      -2.290686     -4.662314      1.490510
  C      -2.235472     -6.080769      2.020672
  N      -3.421707     -6.329838      2.881480
  C      -4.630579     -6.675635      2.087225
  C      -5.860724     -6.402728      2.926854
  N      -5.702189     -5.090261      3.574977
  Mo     -3.934859     -4.341631      3.999214
  N      -2.945299     -5.390783      5.347044
  C      -2.347523     -6.697357      5.033614
  C      -3.139576     -7.349699      3.922831
  H      -2.345511     -7.346619      5.920433
  H      -1.289975     -6.543916      4.749246
  H      -4.097468     -7.694905      4.331573
  H      -2.608418     -8.212392      3.490039
  H      -6.755724     -6.404817      2.290268
  H      -6.016052     -7.172172      3.703954
  H      -4.653500     -6.022621      1.203739
  H      -4.585541     -7.722734      1.746937
  H      -1.306232     -4.374127      1.091040
  H      -3.011023     -4.559151      0.659755
  H      -1.341912     -6.196747      2.647939
  H      -2.183718     -6.820776      1.205499
  C      -2.113598     -2.466205      2.573193
  C      -0.734064     -2.357390      2.772191
  C      -0.112998     -1.108712      2.851372
  C       1.347446     -0.982985      3.114850
  O       1.973145      0.050997      3.000215
  C       2.071360     -2.247295      3.643814
  O       1.650316     -2.928658      4.535869
  Cl      3.638052     -2.517939      2.869349
  C      -0.868152      0.063223      2.683224
  C      -2.231914     -0.029646      2.453915
  C      -2.875167     -1.281443      2.403504
  C      -4.327358     -1.355746      2.166671
  O      -5.067497     -2.294626      2.315815
  F      -4.842205     -0.176929      1.720037
  C      -6.897610     -4.519495      4.097622
  C      -7.144262     -4.654674      5.467652
  C      -8.262417     -4.072134      6.067775
  C      -8.508157     -4.211875      7.524836
  O      -9.511385     -3.822576      8.093169
  C      -7.378821     -4.821054      8.378625
  O      -6.288421     -4.335480      8.487691
  Cl     -7.916560     -6.221997      9.324698
  C      -9.178461     -3.347705      5.286080
  C      -8.944873     -3.204390      3.928836
  C      -7.816794     -3.784345      3.310601
  C      -7.687133     -3.485311      1.861620
  O      -8.245083     -2.620397      1.257523
  F      -6.832637     -4.331198      1.190185
  C      -2.634133     -4.891164      6.637593
  C      -1.810898     -3.764320      6.732433
  C      -1.493373     -3.201458      7.972911
  C      -0.671473     -1.963474      8.083779
  O      -0.089016     -1.630585      9.093934
  C      -0.760608     -0.970662      6.888421
  O      -1.732450     -0.840340      6.198350
  Cl      0.700533      0.002952      6.687630
  C      -1.950479     -3.809775      9.152932
  C      -2.766444     -4.927859      9.073462
  C      -3.138975     -5.471536      7.829397
  C      -4.143228     -6.555512      7.780153
  O      -4.744967     -6.979392      6.831040
  F      -4.355514     -7.111784      9.010928
  H      -0.160434     -3.272896      2.912125
  H      -0.372712      1.031371      2.751090
  H      -2.824561      0.874475      2.323910
  H      -6.423558     -5.218484      6.060614
  H     -10.050876     -2.898309      5.760279
  H      -9.628814     -2.626867      3.307120
  H      -1.421422     -3.333165      5.810930
  H      -1.686006     -3.376795     10.117543
  H      -3.166249     -5.372848      9.982986
  N      -4.188077     -2.991860      5.051611
  H      -4.221048     -2.300735      5.809283
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.223781306279
  N      -2.684914     -3.758880      2.589821
  C      -2.291130     -4.660038      1.496172
  C      -2.237595     -6.080591      2.023642
  N      -3.425285     -6.332488      2.881027
  C      -4.631716     -6.677734      2.083856
  C      -5.864012     -6.409295      2.920874
  N      -5.707892     -5.099209      3.573210
  Mo     -3.942600     -4.343334      3.998773
  N      -2.952816     -5.390115      5.347608
  C      -2.353169     -6.695728      5.033571
  C      -3.144978     -7.349642      3.924586
  H      -2.349642     -7.345825      5.919741
  H      -1.296082     -6.539826      4.750274
  H      -4.103172     -7.694385      4.332272
  H      -2.612898     -8.213554      3.494688
  H      -6.756482     -6.410201      2.280511
  H      -6.020430     -7.181213      3.695233
  H      -4.649230     -6.025363      1.199874
  H      -4.585914     -7.725364      1.744162
  H      -1.305719     -4.370399      1.100529
  H      -3.010714     -4.556675      0.665101
  H      -1.344392     -6.197342      2.650998
  H      -2.184537     -6.818355      1.206640
  C      -2.117757     -2.463314      2.581191
  C      -0.738991     -2.348108      2.788437
  C      -0.122388     -1.096022      2.859182
  C       1.336418     -0.962459      3.122947
  O       1.954134      0.078022      3.021393
  C       2.065762     -2.214262      3.672114
  O       1.655463     -2.877735      4.582393
  Cl      3.634780     -2.485913      2.903652
  C      -0.880439      0.072033      2.677235
  C      -2.242177     -0.027399      2.441428
  C      -2.880826     -1.281770      2.397675
  C      -4.331083     -1.359953      2.152441
  O      -5.071790     -2.296764      2.309074
  F      -4.843255     -0.187628      1.687187
  C      -6.903202     -4.526475      4.093780
  C      -7.142036     -4.659854      5.465356
  C      -8.255984     -4.071554      6.069707
  C      -8.493814     -4.197007      7.529269
  O      -9.491133     -3.803118      8.103569
  C      -7.350678     -4.787014      8.381824
  O      -6.255242     -4.304707      8.452846
  Cl     -7.852024     -6.203556      9.318757
  C      -9.173958     -3.348981      5.290429
  C      -8.947371     -3.209092      3.931456
  C      -7.823791     -3.789596      3.309275
  C      -7.694168     -3.494479      1.859757
  O      -8.262464     -2.639787      1.250393
  F      -6.843742     -4.346300      1.193250
  C      -2.643122     -4.893028      6.638564
  C      -1.817721     -3.768749      6.736541
  C      -1.501932     -3.209711      7.978848
  C      -0.676558     -1.975685      8.089701
  O      -0.086982     -1.640095      9.095304
  C      -0.700290     -1.018165      6.863341
  O      -1.661914     -0.851905      6.166652
  Cl      0.792474     -0.090935      6.680451
  C      -1.964814     -3.815622      9.157102
  C      -2.780125     -4.934436      9.075307
  C      -3.147654     -5.476753      7.829578
  C      -4.145340     -6.566417      7.776966
  O      -4.759097     -6.979020      6.830483
  F      -4.369386     -7.115095      9.008384
  H      -0.163095     -3.261109      2.936556
  H      -0.388171      1.042356      2.736420
  H      -2.836904      0.873616      2.299796
  H      -6.418622     -5.227716      6.050733
  H     -10.043033     -2.895845      5.767364
  H      -9.633272     -2.630823      3.312466
  H      -1.424682     -3.338854      5.816223
  H      -1.701665     -3.382962     10.122189
  H      -3.181291     -5.381303      9.983218
  N      -4.197640     -2.995473      5.053409
  H      -4.248595     -2.277435      5.784509
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.223532682549
  N      -2.691048     -3.752048      2.601294
  C      -2.288393     -4.651070      1.507917
  C      -2.236721     -6.074163      2.031764
  N      -3.428999     -6.331613      2.880876
  C      -4.630101     -6.676651      2.076590
  C      -5.867134     -6.413970      2.907112
  N      -5.717039     -5.105788      3.564060
  Mo     -3.955846     -4.343739      3.999312
  N      -2.968589     -5.388260      5.350657
  C      -2.365565     -6.692422      5.036281
  C      -3.153479     -7.347470      3.926219
  H      -2.361669     -7.342901      5.922054
  H      -1.308547     -6.533073      4.755918
  H      -4.113087     -7.692751      4.329338
  H      -2.618481     -8.211399      3.499349
  H      -6.755938     -6.414299      2.261458
  H      -6.025581     -7.188090      3.678784
  H      -4.640766     -6.023867      1.192912
  H      -4.581561     -7.724374      1.736582
  H      -1.300904     -4.357951      1.120371
  H      -3.002947     -4.547798      0.672686
  H      -1.346922     -6.190652      2.663860
  H      -2.177140     -6.809574      1.213165
  C      -2.126498     -2.454858      2.601360
  C      -0.751308     -2.333194      2.833168
  C      -0.142212     -1.077650      2.913975
  C       1.310037     -0.937107      3.205271
  O       1.927338      0.104428      3.110725
  C       2.046468     -2.191245      3.738260
  O       1.629625     -2.882620      4.624274
  Cl      3.592681     -2.476673      2.930085
  C      -0.901593      0.086929      2.715442
  C      -2.257916     -0.019071      2.454756
  C      -2.890231     -1.276341      2.404142
  C      -4.337183     -1.358869      2.141102
  O      -5.078078     -2.295178      2.296637
  F      -4.845033     -0.190620      1.662138
  C      -6.915429     -4.533735      4.078330
  C      -7.154373     -4.670053      5.449683
  C      -8.269330     -4.080236      6.053542
  C      -8.511875     -4.200869      7.512808
  O      -9.504910     -3.796070      8.086277
  C      -7.365076     -4.777975      8.371589
  O      -6.279734     -4.274296      8.453999
  Cl     -7.869846     -6.161287      9.350758
  C      -9.184917     -3.357352      5.273519
  C      -8.957346     -3.216525      3.914463
  C      -7.834219     -3.795164      3.292688
  C      -7.700812     -3.503145      1.843187
  O      -8.282638     -2.662464      1.226970
  F      -6.867286     -4.372395      1.179752
  C      -2.648472     -4.885171      6.635645
  C      -1.813643     -3.767582      6.717763
  C      -1.476414     -3.207461      7.953061
  C      -0.632325     -1.985706      8.041689
  O      -0.020463     -1.645362      9.032521
  C      -0.625050     -1.063883      6.788308
  O      -1.584821     -0.881029      6.093187
  Cl      0.913892     -0.230711      6.545751
  C      -1.931329     -3.800804      9.140248
  C      -2.754724     -4.915317      9.074859
  C      -3.139407     -5.461908      7.836335
  C      -4.133132     -6.554893      7.801347
  O      -4.757431     -6.975126      6.864850
  F      -4.333311     -7.106325      9.034699
  H      -0.174246     -3.243850      2.993187
  H      -0.414619      1.059545      2.780472
  H      -2.854130      0.879097      2.301677
  H      -6.432394     -5.244184      6.030002
  H     -10.054602     -2.903666      5.748937
  H      -9.642841     -2.637723      3.295398
  H      -1.427494     -3.347679      5.790024
  H      -1.650703     -3.365793     10.099339
  H      -3.145785     -5.356553      9.989803
  N      -4.219815     -2.997339      5.053477
  H      -4.215094     -2.362529      5.859240
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.224244813269
  N      -2.690488     -3.759126      2.590787
  C      -2.298014     -4.657246      1.493462
  C      -2.244776     -6.080378      2.016194
  N      -3.430993     -6.335839      2.874492
  C      -4.637636     -6.680777      2.078090
  C      -5.869797     -6.414657      2.915191
  N      -5.713888     -5.106114      3.570610
  Mo     -3.949418     -4.346174      3.995718
  N      -2.955754     -5.391591      5.342050
  C      -2.352878     -6.694986      5.023591
  C      -3.147909     -7.351077      3.918734
  H      -2.342160     -7.345637      5.909320
  H      -1.297867     -6.534366      4.735984
  H      -4.104729     -7.696027      4.328946
  H      -2.615926     -8.215386      3.489024
  H      -6.762008     -6.413948      2.274356
  H      -6.025813     -7.187972      3.688179
  H      -4.653191     -6.029118      1.193637
  H      -4.592279     -7.728854      1.738943
  H      -1.312625     -4.365823      1.099209
  H      -3.018349     -4.551616      0.663449
  H      -1.350220     -6.199024      2.641147
  H      -2.193144     -6.815360      1.196648
  C      -2.119859     -2.464974      2.590237
  C      -0.743763     -2.352463      2.817314
  C      -0.126644     -1.101243      2.898967
  C       1.327357     -0.972031      3.186937
  O       1.955416      0.061815      3.079859
  C       2.053203     -2.234619      3.715883
  O       1.638119     -2.914977      4.611420
  Cl      3.618439     -2.502916      2.939896
  C      -0.879879      0.068337      2.706779
  C      -2.238068     -0.028771      2.450690
  C      -2.877796     -1.282192      2.396913
  C      -4.325889     -1.357489      2.136180
  O      -5.071356     -2.289901      2.294751
  F      -4.828402     -0.187609      1.655213
  C      -6.909023     -4.530877      4.089305
  C      -7.144488     -4.665232      5.461431
  C      -8.254634     -4.070619      6.068251
  C      -8.490119     -4.189551      7.528543
  O      -9.477571     -3.778427      8.107339
  C      -7.343673     -4.776579      8.380183
  O      -6.248829     -4.291339      8.445167
  Cl     -7.844780     -6.176872      9.337700
  C      -9.169858     -3.343490      5.291272
  C      -8.946266     -3.204477      3.931523
  C      -7.827479     -3.788885      3.306571
  C      -7.697698     -3.496984      1.856553
  O      -8.263091     -2.641284      1.245776
  F      -6.844989     -4.349035      1.194754
  C      -2.637985     -4.892333      6.629725
  C      -1.817600     -3.763781      6.719083
  C      -1.496988     -3.200707      7.958151
  C      -0.683521     -1.958724      8.059624
  O      -0.104148     -1.603173      9.064429
  C      -0.722308     -1.007461      6.828248
  O      -1.688672     -0.856883      6.134319
  Cl      0.751121     -0.049871      6.646574
  C      -1.946116     -3.807015      9.141096
  C      -2.752781     -4.932929      9.068322
  C      -3.127272     -5.478588      7.826398
  C      -4.117113     -6.576167      7.784442
  O      -4.743289     -6.989275      6.845976
  F      -4.322853     -7.127575      9.017283
  H      -0.171983     -3.267032      2.972558
  H      -0.386964      1.037839      2.773440
  H      -2.829366      0.873360      2.301948
  H      -6.423200     -5.241085      6.041268
  H     -10.035649     -2.885520      5.769637
  H      -9.631053     -2.622766      3.314410
  H      -1.433538     -3.334601      5.794635
  H      -1.678268     -3.370063     10.102959
  H      -3.142834     -5.381689      9.980065
  N      -4.208187     -3.000814      5.052691
  H      -4.234462     -2.318880      5.818832
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.223641749808
  N      -2.693269     -3.753953      2.590015
  C      -2.298866     -4.653435      1.495334
  C      -2.237924     -6.073532      2.022771
  N      -3.423559     -6.330360      2.881592
  C      -4.630110     -6.677614      2.085178
  C      -5.862192     -6.409853      2.922919
  N      -5.706901     -5.099130      3.574528
  Mo     -3.942658     -4.344439      4.003073
  N      -2.950010     -5.391417      5.349378
  C      -2.349036     -6.696069      5.033394
  C      -3.139812     -7.349242      3.922844
  H      -2.344706     -7.347313      5.918754
  H      -1.292152     -6.538704      4.749730
  H      -4.097074     -7.697182      4.330393
  H      -2.606025     -8.210890      3.490745
  H      -6.755213     -6.411622      2.283324
  H      -6.017704     -7.181512      3.697698
  H      -4.650325     -6.024988      1.201468
  H      -4.582816     -7.724935      1.745153
  H      -1.315727     -4.359989      1.096869
  H      -3.020920     -4.552376      0.666086
  H      -1.343615     -6.186387      2.649404
  H      -2.182409     -6.811011      1.205608
  C      -2.123138     -2.459564      2.585215
  C      -0.744481     -2.350179      2.793861
  C      -0.123263     -1.100976      2.871134
  C       1.336137     -0.974447      3.135498
  O       1.953262      0.068264      3.056583
  C       2.053960     -2.228083      3.695983
  O       1.621210     -2.899452      4.590065
  Cl      3.619995     -2.523352      2.929427
  C      -0.877478      0.070549      2.696281
  C      -2.239718     -0.023053      2.460177
  C      -2.882733     -1.274921      2.408071
  C      -4.333708     -1.346922      2.162584
  O      -5.077264     -2.282443      2.311039
  F      -4.842064     -0.168163      1.707453
  C      -6.903555     -4.528346      4.094254
  C      -7.146544     -4.660136      5.465412
  C      -8.263353     -4.073536      6.065365
  C      -8.505045     -4.200198      7.524297
  O      -9.509865     -3.817742      8.093491
  C      -7.368530     -4.798223      8.379337
  O      -6.272959     -4.318456      8.461770
  Cl     -7.881035     -6.217322      9.308095
  C      -9.180637     -3.353206      5.282648
  C      -8.950487     -3.215022      3.924214
  C      -7.823881     -3.795129      3.306172
  C      -7.693874     -3.503964      1.855765
  O      -8.278533     -2.664870      1.240391
  F      -6.861214     -4.372016      1.187092
  C      -2.633720     -4.890942      6.637788
  C      -1.803586     -3.769321      6.728400
  C      -1.482667     -3.204877      7.967142
  C      -0.650935     -1.973960      8.071679
  O      -0.060499     -1.638527      9.076670
  C      -0.682414     -1.013725      6.847216
  O      -1.642303     -0.857145      6.145869
  Cl      0.819873     -0.107235      6.639748
  C      -1.945050     -3.804053      9.149248
  C      -2.766617     -4.918693      9.074461
  C      -3.140496     -5.465145      7.832269
  C      -4.151753     -6.543658      7.786838
  O      -4.747091     -6.975850      6.837227
  F      -4.350479     -7.109845      9.015014
  H      -0.172037     -3.265798      2.938411
  H      -0.382156      1.038925      2.761636
  H      -2.831413      0.880772      2.324156
  H      -6.424197     -5.224178      6.055952
  H     -10.051917     -2.901450      5.756796
  H      -9.636020     -2.639646      3.302152
  H      -1.410792     -3.345263      5.805261
  H      -1.678091     -3.368151     10.111834
  H      -3.169300     -5.357898      9.985452
  N      -4.201609     -2.996337      5.056337
  H      -4.289421     -2.230651      5.733791
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.224268857678
  N      -2.694587     -3.756034      2.583769
  C      -2.300384     -4.657089      1.490038
  C      -2.239799     -6.076791      2.018970
  N      -3.425178     -6.332449      2.878556
  C      -4.632200     -6.680755      2.083330
  C      -5.863821     -6.411264      2.921247
  N      -5.708030     -5.099247      3.570349
  Mo     -3.943412     -4.344570      3.997774
  N      -2.950771     -5.389538      5.345249
  C      -2.349606     -6.694452      5.030701
  C      -3.140874     -7.349416      3.921522
  H      -2.344941     -7.344477      5.916961
  H      -1.292830     -6.537298      4.746656
  H      -4.097935     -7.696704      4.329987
  H      -2.607227     -8.211862      3.490720
  H      -6.757282     -6.414334      2.282335
  H      -6.018681     -7.181350      3.697717
  H      -4.652272     -6.029879      1.198344
  H      -4.585579     -7.728816      1.745329
  H      -1.317217     -4.364169      1.091244
  H      -3.022528     -4.556997      0.660765
  H      -1.345268     -6.189037      2.645367
  H      -2.184644     -6.815233      1.202634
  C      -2.123927     -2.461739      2.578298
  C      -0.746108     -2.351956      2.792776
  C      -0.125249     -1.102481      2.869833
  C       1.332419     -0.974991      3.143208
  O       1.953914      0.063949      3.049618
  C       2.049172     -2.227701      3.707047
  O       1.625608     -2.883100      4.617209
  Cl      3.628237     -2.507641      2.962184
  C      -0.878252      0.068549      2.686598
  C      -2.239434     -0.025515      2.444785
  C      -2.882603     -1.277370      2.395064
  C      -4.333196     -1.349354      2.146949
  O      -5.077884     -2.283426      2.298555
  F      -4.839732     -0.171825      1.686627
  C      -6.903718     -4.528278      4.092527
  C      -7.142492     -4.663661      5.463822
  C      -8.256931     -4.078194      6.069343
  C      -8.493327     -4.207413      7.528904
  O      -9.493511     -3.820956      8.103504
  C      -7.349622     -4.799048      8.379092
  O      -6.258113     -4.309818      8.460468
  Cl     -7.854866     -6.210343      9.322972
  C      -9.176341     -3.355688      5.291296
  C      -8.950057     -3.213450      3.932465
  C      -7.825521     -3.791763      3.309090
  C      -7.698133     -3.494086      1.859745
  O      -8.271373     -2.641679      1.251927
  F      -6.846063     -4.342293      1.190262
  C      -2.638551     -4.888936      6.634411
  C      -1.811722     -3.765356      6.727483
  C      -1.494608     -3.201437      7.967248
  C      -0.663670     -1.970349      8.073326
  O      -0.069815     -1.636671      9.076963
  C      -0.684836     -1.016102      6.844048
  O      -1.646221     -0.846475      6.147885
  Cl      0.815492     -0.102951      6.651826
  C      -1.959160     -3.801582      9.148028
  C      -2.777123     -4.918852      9.070772
  C      -3.144844     -5.466471      7.827333
  C      -4.141907     -6.556046      7.778087
  O      -4.753924     -6.972625      6.832358
  F      -4.374541     -7.093673      9.012782
  H      -0.174551     -3.267339      2.942705
  H      -0.383087      1.037061      2.751159
  H      -2.830383      0.878034      2.303627
  H      -6.418131     -5.230441      6.049258
  H     -10.045855     -2.904506      5.769263
  H      -9.636908     -2.635356      3.314367
  H      -1.417790     -3.339929      5.805407
  H      -1.694938     -3.365818     10.111437
  H      -3.179040     -5.361184      9.980609
  N      -4.203658     -2.994215      5.047594
  H      -4.244562     -2.295260      5.797575
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.223698450450
  N      -2.697547     -3.754595      2.598833
  C      -2.302911     -4.650377      1.499234
  C      -2.247505     -6.075745      2.018399
  N      -3.433517     -6.336806      2.874719
  C      -4.637981     -6.682932      2.076562
  C      -5.872146     -6.420420      2.910582
  N      -5.719152     -5.113348      3.569119
  Mo     -3.957526     -4.347118      3.998465
  N      -2.960896     -5.389184      5.343958
  C      -2.353581     -6.689946      5.022466
  C      -3.149047     -7.348992      3.920663
  H      -2.337835     -7.340806      5.907941
  H      -1.300115     -6.524105      4.733505
  H      -4.105098     -7.694986      4.331065
  H      -2.615267     -8.213421      3.492757
  H      -6.762512     -6.418580      2.266873
  H      -6.028857     -7.195077      3.682009
  H      -4.649129     -6.032915      1.190961
  H      -4.591570     -7.731873      1.739195
  H      -1.317878     -4.354899      1.107442
  H      -3.023458     -4.545305      0.669585
  H      -1.352650     -6.193366      2.642954
  H      -2.193622     -6.808436      1.197039
  C      -2.124777     -2.460720      2.605238
  C      -0.751115     -2.347802      2.851112
  C      -0.134576     -1.095962      2.934690
  C       1.314421     -0.966937      3.243572
  O       1.953623      0.057607      3.113898
  C       2.045850     -2.237605      3.743836
  O       1.630324     -2.944993      4.617727
  Cl      3.573274     -2.529450      2.904814
  C      -0.883957      0.073045      2.724792
  C      -2.238073     -0.024930      2.449622
  C      -2.877788     -1.278230      2.394838
  C      -4.323170     -1.351651      2.117719
  O      -5.073547     -2.278918      2.278871
  F      -4.814860     -0.185289      1.618046
  C      -6.915648     -4.536297      4.083013
  C      -7.149167     -4.673193      5.455087
  C      -8.257110     -4.073056      6.063139
  C      -8.494195     -4.185734      7.523531
  O      -9.468959     -3.750494      8.105368
  C      -7.341219     -4.759244      8.378006
  O      -6.243032     -4.277757      8.417682
  Cl     -7.825756     -6.157334      9.341996
  C      -9.168504     -3.342061      5.287074
  C      -8.946338     -3.203645      3.926684
  C      -7.831254     -3.790414      3.300495
  C      -7.698816     -3.505012      1.849783
  O      -8.261315     -2.650814      1.234056
  F      -6.840691     -4.357886      1.198198
  C      -2.639401     -4.889940      6.630048
  C      -1.818177     -3.762202      6.715186
  C      -1.487058     -3.204032      7.953221
  C      -0.675785     -1.961574      8.047983
  O      -0.099815     -1.592591      9.050111
  C      -0.723807     -1.015498      6.813360
  O      -1.693803     -0.876357      6.122090
  Cl      0.748253     -0.059917      6.611423
  C      -1.925736     -3.812032      9.138498
  C      -2.730977     -4.939487      9.070511
  C      -3.115875     -5.481233      7.830335
  C      -4.104035     -6.581641      7.795697
  O      -4.737676     -6.996552      6.862752
  F      -4.285613     -7.145679      9.025924
  H      -0.182217     -3.262601      3.017507
  H      -0.391274      1.042657      2.791304
  H      -2.826527      0.876716      2.287183
  H      -6.430429     -5.258124      6.028252
  H     -10.032306     -2.880196      5.765411
  H      -9.629931     -2.619445      3.310507
  H      -1.440906     -3.332529      5.788283
  H      -1.649321     -3.376569     10.098597
  H      -3.112104     -5.391633      9.984238
  N      -4.223180     -3.001587      5.053428
  H      -4.262630     -2.299457      5.800218
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.224292433654
  N      -2.699817     -3.754817      2.590030
  C      -2.306783     -4.652411      1.492352
  C      -2.246534     -6.074902      2.015934
  N      -3.430845     -6.334554      2.875467
  C      -4.637226     -6.682346      2.079876
  C      -5.869506     -6.415911      2.916671
  N      -5.714486     -5.106249      3.570200
  Mo     -3.951257     -4.346680      3.998689
  N      -2.955046     -5.390614      5.343630
  C      -2.350263     -6.692855      5.024112
  C      -3.144453     -7.349691      3.918949
  H      -2.338502     -7.343766      5.909668
  H      -1.295590     -6.530513      4.736162
  H      -4.100371     -7.697130      4.329387
  H      -2.610791     -8.212532      3.488429
  H      -6.761937     -6.416408      2.276074
  H      -6.025011     -7.188146      3.690827
  H      -4.654186     -6.031987      1.194532
  H      -4.590685     -7.730797      1.742235
  H      -1.323627     -4.357365      1.095302
  H      -3.029644     -4.549896      0.664170
  H      -1.350912     -6.189243      2.640246
  H      -2.192408     -6.810143      1.196730
  C      -2.126315     -2.461447      2.591528
  C      -0.750478     -2.352930      2.822024
  C      -0.129107     -1.103647      2.902500
  C       1.325158     -0.978174      3.191398
  O       1.955576      0.054290      3.084650
  C       2.043931     -2.238623      3.735028
  O       1.628013     -2.902029      4.642855
  Cl      3.618440     -2.509992      2.978857
  C      -0.878300      0.067883      2.707196
  C      -2.236408     -0.025346      2.449142
  C      -2.880221     -1.276638      2.395421
  C      -4.328496     -1.346530      2.132453
  O      -5.077602     -2.276104      2.287194
  F      -4.825500     -0.172583      1.653919
  C      -6.910682     -4.532108      4.087984
  C      -7.148209     -4.667035      5.459652
  C      -8.259604     -4.073429      6.065018
  C      -8.497471     -4.193898      7.524937
  O      -9.488222     -3.787316      8.101433
  C      -7.355072     -4.786794      8.377696
  O      -6.262205     -4.299076      8.455037
  Cl     -7.868016     -6.179173      9.340994
  C      -9.174149     -3.346559      5.286741
  C      -8.949012     -3.207813      3.927189
  C      -7.828960     -3.791827      3.303721
  C      -7.699632     -3.503013      1.853037
  O      -8.274883     -2.656800      1.238334
  F      -6.854659     -4.362791      1.191069
  C      -2.635174     -4.890019      6.630442
  C      -1.811858     -3.763532      6.716883
  C      -1.484492     -3.201672      7.954686
  C      -0.664101     -1.963871      8.053058
  O      -0.072247     -1.615662      9.053110
  C      -0.701833     -1.012990      6.821505
  O      -1.671973     -0.851300      6.135550
  Cl      0.781351     -0.072798      6.627128
  C      -1.931499     -3.806610      9.139198
  C      -2.742909     -4.929266      9.069124
  C      -3.123250     -5.474158      7.828528
  C      -4.117956     -6.567803      7.789882
  O      -4.738470     -6.987859      6.850860
  F      -4.312501     -7.126480      9.021373
  H      -0.182001     -3.269207      2.979323
  H      -0.382522      1.035977      2.773201
  H      -2.824462      0.878501      2.298097
  H      -6.427507     -5.242299      6.040803
  H     -10.040937     -2.889311      5.763979
  H      -9.633798     -2.627368      3.308901
  H      -1.429544     -3.335598      5.791209
  H      -1.658544     -3.370886     10.100182
  H      -3.131650     -5.376369      9.982248
  N      -4.215432     -2.998609      5.050510
  H      -4.261230     -2.291864      5.792821
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.223137512269
  N      -2.697558     -3.754207      2.575905
  C      -2.307598     -4.655822      1.481795
  C      -2.238472     -6.073231      2.013810
  N      -3.419136     -6.330403      2.879807
  C      -4.628834     -6.683392      2.089892
  C      -5.857807     -6.410274      2.931527
  N      -5.700324     -5.094980      3.574262
  Mo     -3.934922     -4.343808      3.999485
  N      -2.939130     -5.387912      5.345238
  C      -2.336121     -6.691838      5.030513
  C      -3.127668     -7.347829      3.921096
  H      -2.330084     -7.342066      5.916716
  H      -1.279674     -6.533835      4.744596
  H      -4.082734     -7.698174      4.332455
  H      -2.593252     -8.208335      3.487888
  H      -6.753799     -6.417018      2.296499
  H      -6.009838     -7.177213      3.711715
  H      -4.655705     -6.034532      1.203567
  H      -4.581572     -7.731829      1.754089
  H      -1.327915     -4.361351      1.075477
  H      -3.035033     -4.558882      0.656636
  H      -1.340820     -6.181093      2.636688
  H      -2.184365     -6.813260      1.198703
  C      -2.124335     -2.460990      2.567340
  C      -0.745635     -2.357060      2.774033
  C      -0.118424     -1.110817      2.846516
  C       1.342918     -0.989760      3.104843
  O       1.959328      0.053480      3.030412
  C       2.042990     -2.232683      3.711108
  O       1.573637     -2.898198      4.591331
  Cl      3.607463     -2.575924      2.960787
  C      -0.868204      0.063268      2.670869
  C      -2.231782     -0.024821      2.438742
  C      -2.880489     -1.273874      2.389649
  C      -4.332742     -1.340408      2.147905
  O      -5.079747     -2.273055      2.296036
  F      -4.837906     -0.157234      1.697675
  C      -6.895253     -4.525499      4.100168
  C      -7.134253     -4.658417      5.471763
  C      -8.248959     -4.076391      6.077605
  C      -8.479907     -4.208103      7.537913
  O      -9.487884     -3.840492      8.111747
  C      -7.333894     -4.798250      8.384372
  O      -6.235587     -4.322431      8.446318
  Cl     -7.816197     -6.252546      9.278090
  C      -9.172294     -3.357205      5.299529
  C      -8.946484     -3.215083      3.940858
  C      -7.819630     -3.791740      3.317356
  C      -7.695917     -3.489099      1.868359
  O      -8.266175     -2.630701      1.266394
  F      -6.825021     -4.316764      1.195773
  C      -2.634886     -4.888516      6.637459
  C      -1.817046     -3.758786      6.738200
  C      -1.514385     -3.191980      7.980650
  C      -0.690141     -1.956108      8.096700
  O      -0.101522     -1.629810      9.105576
  C      -0.710434     -0.993654      6.873284
  O      -1.656412     -0.848038      6.151141
  Cl      0.802886     -0.104681      6.667687
  C      -1.986012     -3.796653      9.156929
  C      -2.798166     -4.917425      9.071254
  C      -3.150624     -5.468003      7.824434
  C      -4.142897     -6.560951      7.763918
  O      -4.752709     -6.968539      6.813256
  F      -4.412327     -7.075546      9.001613
  H      -0.176897     -3.274650      2.920000
  H      -0.368727      1.029698      2.733785
  H      -2.819871      0.881343      2.302718
  H      -6.407540     -5.218483      6.061538
  H     -10.042319     -2.908163      5.778489
  H      -9.634781     -2.638882      3.322663
  H      -1.419548     -3.328231      5.820091
  H      -1.733747     -3.360210     10.123248
  H      -3.206684     -5.361563      9.977390
  N      -4.198539     -2.990437      5.044065
  H      -4.240434     -2.299162      5.801341
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.224380521248
  N      -2.702156     -3.753178      2.582544
  C      -2.308830     -4.652921      1.486963
  C      -2.243511     -6.073297      2.014781
  N      -3.426349     -6.332987      2.876537
  C      -4.633709     -6.683510      2.083236
  C      -5.864737     -6.415042      2.921763
  N      -5.709509     -5.102610      3.570053
  Mo     -3.945910     -4.345489      3.997767
  N      -2.949135     -5.387835      5.343456
  C      -2.345141     -6.690967      5.026319
  C      -3.137789     -7.348215      3.919733
  H      -2.335902     -7.341039      5.912499
  H      -1.289752     -6.530356      4.739671
  H      -4.093279     -7.697230      4.330137
  H      -2.603051     -8.210001      3.488691
  H      -6.758740     -6.418868      2.283451
  H      -6.018078     -7.184630      3.699006
  H      -4.654112     -6.034256      1.197131
  H      -4.586606     -7.732228      1.747007
  H      -1.327407     -4.356801      1.086383
  H      -3.033470     -4.554376      0.659792
  H      -1.347195     -6.183293      2.638972
  H      -2.188051     -6.811021      1.197848
  C      -2.128911     -2.459523      2.580908
  C      -0.752561     -2.352196      2.807053
  C      -0.129593     -1.103748      2.885974
  C       1.325685     -0.979532      3.171978
  O       1.955912      0.052807      3.064370
  C       2.037314     -2.234725      3.737225
  O       1.604350     -2.895469      4.639036
  Cl      3.610065     -2.530360      2.985885
  C      -0.878253      0.068349      2.692542
  C      -2.237567     -0.023517      2.439734
  C      -2.883161     -1.274015      2.388590
  C      -4.332840     -1.342158      2.132120
  O      -5.081753     -2.272144      2.284454
  F      -4.831640     -0.164399      1.663467
  C      -6.905415     -4.531102      4.091327
  C      -7.142588     -4.666230      5.462954
  C      -8.255568     -4.077504      6.069002
  C      -8.491196     -4.202851      7.528922
  O      -9.485221     -3.804463      8.105793
  C      -7.345455     -4.791694      8.379104
  O      -6.250960     -4.306917      8.448556
  Cl     -7.847837     -6.198026      9.330049
  C      -9.173589     -3.353515      5.291399
  C      -8.949032     -3.213455      3.931980
  C      -7.826699     -3.794009      3.307903
  C      -7.699870     -3.501577      1.857618
  O      -8.275228     -2.653138      1.246196
  F      -6.847213     -4.352230      1.192762
  C      -2.635618     -4.887573      6.632316
  C      -1.808924     -3.763941      6.724305
  C      -1.488079     -3.202436      7.964034
  C      -0.658512     -1.970799      8.068534
  O      -0.065586     -1.633099      9.071398
  C      -0.687736     -1.015277      6.840442
  O      -1.650836     -0.853641      6.144779
  Cl      0.805129     -0.089850      6.647535
  C      -1.948211     -3.804182      9.145445
  C      -2.765553     -4.922033      9.069492
  C      -3.137467     -5.467377      7.826416
  C      -4.135907     -6.556376      7.779488
  O      -4.749656     -6.973779      6.835108
  F      -4.356733     -7.102277      9.012479
  H      -0.184457     -3.268804      2.963541
  H      -0.381540      1.036012      2.757911
  H      -2.825316      0.880978      2.291469
  H      -6.419096     -5.235881      6.046430
  H     -10.041645     -2.899685      5.769558
  H      -9.635715     -2.634951      3.314046
  H      -1.417514     -3.337695      5.801524
  H      -1.680731     -3.369541     10.108459
  H      -3.164329     -5.365898      9.979908
  N      -4.211815     -2.994405      5.045002
  H      -4.259414     -2.289513      5.789023
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.224385730990
  N      -2.706598     -3.754490      2.582107
  C      -2.315925     -4.652235      1.483837
  C      -2.250969     -6.073982      2.008675
  N      -3.432016     -6.334900      2.872553
  C      -4.640693     -6.684721      2.081184
  C      -5.870475     -6.416428      2.921373
  N      -5.713740     -5.104648      3.570574
  Mo     -3.949478     -4.347443      3.996788
  N      -2.949631     -5.390379      5.339494
  C      -2.344542     -6.692120      5.018577
  C      -3.140661     -7.349904      3.915004
  H      -2.330187     -7.342834      5.904320
  H      -1.290673     -6.529176      4.727851
  H      -4.094856     -7.699060      4.328145
  H      -2.606841     -8.211704      3.482700
  H      -6.765137     -6.419124      2.283926
  H      -6.023265     -7.186445      3.698275
  H      -4.661244     -6.035582      1.195032
  H      -4.594709     -7.733553      1.744908
  H      -1.334741     -4.355803      1.082902
  H      -3.041806     -4.551567      0.658055
  H      -1.353217     -6.185786      2.630442
  H      -2.197844     -6.810050      1.190117
  C      -2.130169     -2.462223      2.585113
  C      -0.755349     -2.358354      2.821639
  C      -0.130204     -1.111343      2.905879
  C       1.322713     -0.991739      3.203730
  O       1.958144      0.037647      3.098890
  C       2.023312     -2.247901      3.780892
  O       1.574543     -2.907550      4.675881
  Cl      3.610046     -2.542503      3.060384
  C      -0.874557      0.062578      2.707127
  C      -2.232174     -0.026064      2.443954
  C      -2.880179     -1.275087      2.387797
  C      -4.328914     -1.339790      2.124243
  O      -5.081357     -2.266644      2.277491
  F      -4.821518     -0.162409      1.648189
  C      -6.909170     -4.530410      4.090440
  C      -7.146289     -4.663771      5.462294
  C      -8.257499     -4.070130      6.067609
  C      -8.494136     -4.190343      7.527765
  O      -9.487688     -3.789491      8.103541
  C      -7.352012     -4.783497      8.380138
  O      -6.256232     -4.301659      8.451435
  Cl     -7.859940     -6.188518      9.328718
  C      -9.173112     -3.344508      5.289054
  C      -8.948700     -3.207292      3.929350
  C      -7.828526     -3.791853      3.306003
  C      -7.700989     -3.504215      1.854867
  O      -8.274563     -2.656560      1.240634
  F      -6.848901     -4.357994      1.193842
  C      -2.627539     -4.889063      6.625665
  C      -1.807424     -3.760042      6.710221
  C      -1.478974     -3.197090      7.947298
  C      -0.661291     -1.957117      8.044740
  O      -0.063016     -1.612827      9.042192
  C      -0.715356     -0.998936      6.819217
  O      -1.686403     -0.851381      6.131480
  Cl      0.757426     -0.042683      6.622285
  C      -1.921641     -3.803707      9.132732
  C      -2.730409     -4.928321      9.064254
  C      -3.111695     -5.474540      7.824484
  C      -4.102057     -6.572050      7.787579
  O      -4.726236     -6.990983      6.850532
  F      -4.301051     -7.123377      9.021823
  H      -0.190766     -3.276596      2.981498
  H      -0.376059      1.029080      2.776127
  H      -2.816745      0.879854      2.291873
  H      -6.424969     -5.236756      6.045019
  H     -10.039739     -2.887118      5.766434
  H      -9.634020     -2.627923      3.310664
  H      -1.428688     -3.330225      5.783830
  H      -1.647832     -3.367545     10.093276
  H      -3.115797     -5.376579      9.978262
  N      -4.216809     -2.997692      5.045324
  H      -4.266749     -2.292338      5.788734
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.224409942079
  N      -2.709077     -3.753060      2.579565
  C      -2.318603     -4.650918      1.481220
  C      -2.250352     -6.072260      2.006902
  N      -3.430020     -6.334725      2.872097
  C      -4.638979     -6.686306      2.081928
  C      -5.868381     -6.418021      2.922548
  N      -5.712122     -5.105442      3.570349
  Mo     -3.948314     -4.347459      3.996376
  N      -2.946837     -5.388677      5.338822
  C      -2.340538     -6.689908      5.017893
  C      -3.136511     -7.348804      3.914842
  H      -2.325460     -7.340367      5.903780
  H      -1.286881     -6.525992      4.726991
  H      -4.090085     -7.698996      4.328580
  H      -2.601910     -8.210161      3.482604
  H      -6.763504     -6.421926      2.285782
  H      -6.020007     -7.187278      3.700416
  H      -4.660490     -6.038252      1.195035
  H      -4.592496     -7.735513      1.746887
  H      -1.338557     -4.352917      1.078713
  H      -3.045931     -4.552040      0.656513
  H      -1.351726     -6.181944      2.627800
  H      -2.196711     -6.808762      1.188759
  C      -2.131917     -2.460909      2.582401
  C      -0.757215     -2.357862      2.820378
  C      -0.130757     -1.111283      2.902328
  C       1.322101     -0.992558      3.200596
  O       1.960332      0.034190      3.087624
  C       2.021630     -2.248285      3.780058
  O       1.573551     -2.904177      4.678135
  Cl      3.605742     -2.548682      3.056482
  C      -0.873800      0.062891      2.700477
  C      -2.231329     -0.025036      2.436582
  C      -2.880541     -1.273493      2.382090
  C      -4.329345     -1.336799      2.117667
  O      -5.083036     -2.262356      2.271171
  F      -4.819893     -0.158938      1.640199
  C      -6.907466     -4.531905      4.091182
  C      -7.142814     -4.666460      5.463203
  C      -8.253592     -4.073897      6.070320
  C      -8.488166     -4.195280      7.530741
  O      -9.479938     -3.792873      8.108466
  C      -7.341626     -4.782274      8.381708
  O      -6.248449     -4.294277      8.451420
  Cl     -7.842519     -6.185331      9.336678
  C      -9.170589     -3.348391      5.293369
  C      -8.947727     -3.209737      3.933480
  C      -7.827827     -3.792843      3.308304
  C      -7.701896     -3.503485      1.857341
  O      -8.279090     -2.657609      1.244083
  F      -6.849186     -4.355356      1.194747
  C      -2.628730     -4.888380      6.626381
  C      -1.807780     -3.760335      6.714942
  C      -1.483612     -3.198718      7.953779
  C      -0.664736     -1.959862      8.055583
  O      -0.066165     -1.619267      9.054108
  C      -0.710741     -1.001213      6.830036
  O      -1.678140     -0.851317      6.137713
  Cl      0.766789     -0.051299      6.637578
  C      -1.932075     -3.805412      9.136964
  C      -2.742798     -4.928370      9.064435
  C      -3.119538     -5.473315      7.822742
  C      -4.113949     -6.567153      7.780633
  O      -4.732795     -6.985448      6.839772
  F      -4.321400     -7.117753      9.013798
  H      -0.193665     -3.276419      2.982118
  H      -0.374435      1.029081      2.767574
  H      -2.814837      0.881143      2.282078
  H      -6.420576     -5.239790      6.044449
  H     -10.036917     -2.891846      5.772087
  H      -9.634058     -2.630179      3.316086
  H      -1.424306     -3.330791      5.790504
  H      -1.661650     -3.370192     10.098894
  H      -3.133421     -5.376058      9.976495
  N      -4.217672     -2.996304      5.042471
  H      -4.270442     -2.287571      5.782434
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.224431279848
  N      -2.716075     -3.749699      2.576857
  C      -2.325121     -4.647688      1.478512
  C      -2.250386     -6.068224      2.005620
  N      -3.428163     -6.334008      2.872225
  C      -4.637108     -6.688231      2.083067
  C      -5.866451     -6.419671      2.923731
  N      -5.710860     -5.106083      3.569648
  Mo     -3.947942     -4.348224      3.997704
  N      -2.944126     -5.387348      5.339286
  C      -2.336573     -6.688026      5.018105
  C      -3.131734     -7.347658      3.914655
  H      -2.321271     -7.338720      5.903784
  H      -1.283013     -6.523098      4.727478
  H      -4.084526     -7.699932      4.328570
  H      -2.595701     -8.207906      3.481993
  H      -6.761822     -6.424945      2.287262
  H      -6.017283     -7.187959      3.702690
  H      -4.659895     -6.041587      1.195231
  H      -4.589632     -7.737873      1.749659
  H      -1.347173     -4.346563      1.073380
  H      -3.054885     -4.552193      0.655601
  H      -1.350626     -6.173702      2.625650
  H      -2.194734     -6.805274      1.188060
  C      -2.136939     -2.457999      2.580006
  C      -0.762619     -2.357489      2.821525
  C      -0.133126     -1.112244      2.902296
  C       1.319435     -0.996030      3.203161
  O       1.961194      0.027883      3.084711
  C       2.014963     -2.251143      3.788667
  O       1.567345     -2.898393      4.693181
  Cl      3.594526     -2.564570      3.060521
  C      -0.873001      0.063075      2.696109
  C      -2.230309     -0.022333      2.430230
  C      -2.882592     -1.269231      2.376684
  C      -4.331604     -1.328343      2.111120
  O      -5.088181     -2.251427      2.262313
  F      -4.818112     -0.147295      1.635806
  C      -6.906433     -4.533775      4.091345
  C      -7.140709     -4.668969      5.463427
  C      -8.251530     -4.078118      6.071624
  C      -8.483993     -4.200784      7.532319
  O      -9.476209     -3.801445      8.111362
  C      -7.334981     -4.786727      8.380920
  O      -6.241776     -4.298420      8.447497
  Cl     -7.832822     -6.189738      9.337733
  C      -9.170056     -3.353441      5.295545
  C      -8.948524     -3.214354      3.935404
  C      -7.828339     -3.796079      3.309170
  C      -7.704738     -3.507776      1.857764
  O      -8.285624     -2.664746      1.244099
  F      -6.848768     -4.356633      1.195439
  C      -2.628116     -4.886709      6.627341
  C      -1.804163     -3.761216      6.717354
  C      -1.481160     -3.199976      7.956634
  C      -0.654523     -1.966393      8.059660
  O      -0.060411     -1.627005      9.061248
  C      -0.693822     -1.007415      6.834133
  O      -1.659658     -0.851595      6.140960
  Cl      0.788279     -0.063945      6.645182
  C      -1.936722     -3.803208      9.138932
  C      -2.752105     -4.922736      9.064804
  C      -3.125783     -5.468196      7.822396
  C      -4.123492     -6.558468      7.777209
  O      -4.737424     -6.977554      6.833648
  F      -4.342235     -7.103563      9.010856
  H      -0.201643     -3.277056      2.986505
  H      -0.371665      1.028324      2.762093
  H      -2.811391      0.884943      2.273187
  H      -6.417020     -5.241024      6.044274
  H     -10.036472     -2.898097      5.775240
  H      -9.636201     -2.635740      3.318641
  H      -1.415829     -3.334180      5.793893
  H      -1.667368     -3.368404     10.101352
  H      -3.147761     -5.367744      9.976001
  N      -4.221137     -2.993853      5.038414
  H      -4.280066     -2.277544      5.770583
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.224467831091
  N      -2.732533     -3.740753      2.576109
  C      -2.341043     -4.638033      1.476656
  C      -2.250739     -6.057018      2.005625
  N      -3.423897     -6.331481      2.875183
  C      -4.632796     -6.691029      2.088232
  C      -5.861971     -6.422024      2.928869
  N      -5.707740     -5.106201      3.570452
  Mo     -3.946664     -4.350509      4.005867
  N      -2.938053     -5.386728      5.344123
  C      -2.326638     -6.684961      5.020172
  C      -3.120154     -7.345236      3.915416
  H      -2.310367     -7.337324      5.904607
  H      -1.273508     -6.516599      4.730240
  H      -4.070812     -7.703370      4.329423
  H      -2.580450     -8.202034      3.480450
  H      -6.757719     -6.430008      2.292813
  H      -6.011359     -7.188107      3.710229
  H      -4.658085     -6.047246      1.198513
  H      -4.583296     -7.741554      1.758155
  H      -1.368354     -4.329100      1.065167
  H      -3.076928     -4.549806      0.658538
  H      -1.348396     -6.152832      2.623590
  H      -2.190110     -6.794643      1.188851
  C      -2.147572     -2.450782      2.580847
  C      -0.772860     -2.358599      2.824179
  C      -0.133891     -1.117764      2.900502
  C       1.320148     -1.011203      3.197386
  O       1.968837      0.008072      3.076578
  C       2.009178     -2.270755      3.780472
  O       1.567085     -2.907941      4.694652
  Cl      3.573990     -2.607088      3.030415
  C      -0.865780      0.061806      2.691391
  C      -2.223720     -0.015375      2.426176
  C      -2.885043     -1.257649      2.374228
  C      -4.334816     -1.304697      2.107183
  O      -5.098666     -2.221880      2.249691
  F      -4.810972     -0.114248      1.641095
  C      -6.904641     -4.535030      4.090556
  C      -7.141348     -4.671081      5.462112
  C      -8.254552     -4.082853      6.068237
  C      -8.490920     -4.208522      7.528214
  O      -9.484767     -3.810083      8.104862
  C      -7.341333     -4.790836      8.379102
  O      -6.247547     -4.303400      8.442211
  Cl     -7.840763     -6.186529      9.345718
  C      -9.172770     -3.359641      5.290285
  C      -8.949170     -3.220413      3.930436
  C      -7.826760     -3.800273      3.306343
  C      -7.702420     -3.515397      1.854319
  O      -8.289539     -2.679778      1.236527
  F      -6.836891     -4.358487      1.197047
  C      -2.624046     -4.886207      6.633056
  C      -1.802352     -3.759629      6.724628
  C      -1.480155     -3.199619      7.964641
  C      -0.654244     -1.965668      8.069251
  O      -0.056139     -1.630030      9.069705
  C      -0.690265     -1.007210      6.843446
  O      -1.653601     -0.852972      6.146525
  Cl      0.795649     -0.070002      6.652691
  C      -1.935827     -3.804648      9.145951
  C      -2.750880     -4.924282      9.070085
  C      -3.123095     -5.468983      7.826866
  C      -4.121521     -6.559103      7.779540
  O      -4.729777     -6.981441      6.833826
  F      -4.347264     -7.099614      9.014040
  H      -0.218318     -3.281676      2.991936
  H      -0.358048      1.023948      2.753801
  H      -2.798341      0.895500      2.266600
  H      -6.417302     -5.241068      6.044524
  H     -10.041060     -2.906405      5.768588
  H      -9.637141     -2.643743      3.312230
  H      -1.415428     -3.329911      5.801962
  H      -1.667313     -3.370817     10.109039
  H      -3.147382     -5.369969      9.980560
  N      -4.228006     -2.988637      5.034158
  H      -4.295532     -2.260307      5.753587
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.224515333968
  N      -2.754226     -3.737880      2.562210
  C      -2.368299     -4.632435      1.458182
  C      -2.263073     -6.051173      1.985952
  N      -3.426546     -6.333913      2.865909
  C      -4.639655     -6.700321      2.088548
  C      -5.864250     -6.429922      2.935608
  N      -5.708603     -5.110474      3.570383
  Mo     -3.947362     -4.355308      4.003090
  N      -2.926496     -5.386516      5.334202
  C      -2.309959     -6.680967      5.003438
  C      -3.108296     -7.345403      3.904300
  H      -2.282795     -7.333799      5.887349
  H      -1.260251     -6.505927      4.705382
  H      -4.053827     -7.708829      4.325531
  H      -2.567130     -8.199492      3.465689
  H      -6.764129     -6.442438      2.305565
  H      -6.006992     -7.192434      3.721674
  H      -4.672052     -6.060915      1.196036
  H      -4.589756     -7.752273      1.763148
  H      -1.401693     -4.316523      1.037800
  H      -3.112814     -4.548610      0.647527
  H      -1.354558     -6.140450      2.595851
  H      -2.204194     -6.788203      1.168435
  C      -2.160254     -2.451213      2.573630
  C      -0.789539     -2.370988      2.840303
  C      -0.140055     -1.136141      2.923281
  C       1.309285     -1.044154      3.245703
  O       1.975741     -0.037654      3.115911
  C       1.963138     -2.299594      3.877926
  O       1.478941     -2.914617      4.786278
  Cl      3.550987     -2.666636      3.195377
  C      -0.857177      0.049098      2.697145
  C      -2.211798     -0.016533      2.411266
  C      -2.884134     -1.252565      2.352867
  C      -4.332770     -1.285422      2.071836
  O      -5.108045     -2.192409      2.211545
  F      -4.790272     -0.089417      1.598024
  C      -6.904247     -4.537464      4.092532
  C      -7.136298     -4.671701      5.465014
  C      -8.245567     -4.079895      6.074611
  C      -8.474549     -4.201786      7.536021
  O      -9.464938     -3.801213      8.117149
  C      -7.320754     -4.783318      8.381797
  O      -6.226324     -4.296275      8.436714
  Cl     -7.814396     -6.177375      9.353480
  C      -9.165056     -3.355488      5.299322
  C      -8.946656     -3.219050      3.938354
  C      -7.827693     -3.801803      3.310608
  C      -7.708796     -3.519064      1.857607
  O      -8.305798     -2.691120      1.238980
  F      -6.838137     -4.356594      1.200158
  C      -2.608917     -4.885086      6.622243
  C      -1.793239     -3.753898      6.710966
  C      -1.469724     -3.192739      7.950168
  C      -0.652677     -1.952605      8.053682
  O      -0.048068     -1.618159      9.050486
  C      -0.712483     -0.984721      6.835312
  O      -1.679674     -0.846315      6.140457
  Cl      0.748192     -0.006087      6.655992
  C      -1.916264     -3.801948      9.132821
  C      -2.726072     -4.925591      9.059559
  C      -3.101167     -5.470801      7.817456
  C      -4.098231     -6.562728      7.773051
  O      -4.708175     -6.986289      6.828965
  F      -4.321440     -7.101575      9.008783
  H      -0.246999     -3.299064      3.019707
  H      -0.341934      1.006926      2.764579
  H      -2.775460      0.899252      2.241168
  H      -6.411985     -5.243594      6.045278
  H     -10.030087     -2.898843      5.780313
  H      -9.635696     -2.641642      3.321976
  H      -1.411743     -3.321606      5.787147
  H      -1.646044     -3.367500     10.095164
  H      -3.116752     -5.373712      9.971359
  N      -4.239461     -2.987658      5.019927
  H      -4.320290     -2.248934      5.727476
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.224529177424
  N      -2.771967     -3.736502      2.548671
  C      -2.392163     -4.628218      1.440110
  C      -2.276266     -6.047239      1.965801
  N      -3.430890     -6.335615      2.855613
  C      -4.648613     -6.706554      2.087713
  C      -5.868034     -6.435552      2.942113
  N      -5.710042     -5.113921      3.572254
  Mo     -3.947753     -4.358716      3.998896
  N      -2.914944     -5.386071      5.322628
  C      -2.295659     -6.677684      4.985039
  C      -3.100130     -7.345267      3.892104
  H      -2.257997     -7.330603      5.868600
  H      -1.249393     -6.497573      4.678244
  H      -4.041015     -7.712131      4.320764
  H      -2.559100     -8.197584      3.449797
  H      -6.772468     -6.450919      2.318518
  H      -6.004087     -7.195740      3.731560
  H      -4.687728     -6.069909      1.193605
  H      -4.599254     -7.759406      1.765154
  H      -1.430442     -4.307420      1.012278
  H      -3.143888     -4.546740      0.635964
  H      -1.362173     -6.132969      2.567852
  H      -2.221026     -6.783483      1.147308
  C      -2.171017     -2.452534      2.566363
  C      -0.804751     -2.381489      2.855323
  C      -0.147654     -1.151302      2.945635
  C       1.295604     -1.071032      3.296201
  O       1.980371     -0.078970      3.152584
  C       1.912357     -2.317408      3.983257
  O       1.384892     -2.906096      4.885408
  Cl      3.522708     -2.714491      3.376761
  C      -0.851751      0.038076      2.702107
  C      -2.202558     -0.018713      2.395888
  C      -2.883386     -1.249810      2.332230
  C      -4.330441     -1.272097      2.038351
  O      -5.114814     -2.170728      2.177404
  F      -4.772372     -0.073609      1.554373
  C      -6.903868     -4.538225      4.096179
  C      -7.131100     -4.666300      5.470078
  C      -8.236280     -4.067916      6.081060
  C      -8.459203     -4.181040      7.544125
  O      -9.448264     -3.779709      8.127044
  C      -7.305902     -4.766419      8.387884
  O      -6.209473     -4.283361      8.438880
  Cl     -7.800182     -6.160867      9.358351
  C      -9.156653     -3.344641      5.305795
  C      -8.943992     -3.216838      3.943095
  C      -7.829212     -3.805860      3.313850
  C      -7.717989     -3.537203      1.857667
  O      -8.317960     -2.715236      1.233917
  F      -6.845699     -4.377212      1.205701
  C      -2.592449     -4.885038      6.609707
  C      -1.782409     -3.749469      6.696068
  C      -1.455134     -3.189646      7.934888
  C      -0.647638     -1.943155      8.038230
  O      -0.031354     -1.612914      9.029125
  C      -0.735163     -0.963473      6.830195
  O      -1.706941     -0.841470      6.138787
  Cl      0.698426      0.056663      6.661100
  C      -1.889766     -3.805304      9.118615
  C      -2.693859     -4.933158      9.047519
  C      -3.074488     -5.476465      7.806330
  C      -4.068861     -6.571509      7.765213
  O      -4.684203     -6.993704      6.823861
  F      -4.283977     -7.113025      9.001274
  H      -0.272383     -3.313330      3.045433
  H      -0.330941      0.992521      2.774835
  H      -2.756938      0.900714      2.215279
  H      -6.407226     -5.238932      6.049993
  H     -10.018499     -2.882805      5.787561
  H      -9.634826     -2.642268      3.326058
  H      -1.407393     -3.313377      5.771292
  H      -1.615881     -3.371991     10.080441
  H      -3.076133     -5.385949      9.960582
  N      -4.247146     -2.986534      5.006850
  H      -4.337704     -2.239048      5.703948
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.224535365765
  N      -2.764106     -3.737164      2.557019
  C      -2.381361     -4.629955      1.450202
  C      -2.271126     -6.049311      1.976251
  N      -3.430289     -6.335076      2.860897
  C      -4.645716     -6.703184      2.088168
  C      -5.867314     -6.432835      2.939219
  N      -5.710154     -5.112552      3.571586
  Mo     -3.948050     -4.358130      4.002516
  N      -2.921247     -5.387985      5.329389
  C      -2.304491     -6.681380      4.994501
  C      -3.106253     -7.346253      3.897913
  H      -2.272709     -7.334837      5.877890
  H      -1.256371     -6.504358      4.692282
  H      -4.049621     -7.711349      4.322520
  H      -2.565416     -8.199393      3.457003
  H      -6.769650     -6.446832      2.312597
  H      -6.006305     -7.194269      3.726932
  H      -4.681162     -6.064856      1.195092
  H      -4.596392     -7.755525      1.763909
  H      -1.417223     -4.311503      1.026188
  H      -3.129712     -4.547038      0.643088
  H      -1.359798     -6.137349      2.582149
  H      -2.214204     -6.785534      1.157888
  C      -2.166601     -2.451836      2.572563
  C      -0.798107     -2.376384      2.851086
  C      -0.144991     -1.143961      2.940547
  C       1.300829     -1.058731      3.279373
  O       1.975724     -0.057826      3.150345
  C       1.936521     -2.312867      3.933050
  O       1.432592     -2.917618      4.837808
  Cl      3.535086     -2.692958      3.284641
  C      -0.855406      0.043768      2.707208
  C      -2.207746     -0.017150      2.409466
  C      -2.884378     -1.250664      2.346168
  C      -4.331692     -1.277603      2.057049
  O      -5.111773     -2.180610      2.193815
  F      -4.780806     -0.079761      1.579194
  C      -6.904940     -4.537178      4.093005
  C      -7.135748     -4.666935      5.466219
  C      -8.243474     -4.070864      6.075068
  C      -8.472204     -4.187193      7.537072
  O      -9.463185     -3.786259      8.116844
  C      -7.321172     -4.772382      8.384425
  O      -6.224376     -4.290399      8.438092
  Cl     -7.819658     -6.164939      9.355174
  C      -9.162665     -3.348050      5.298054
  C      -8.945984     -3.217533      3.936292
  C      -7.828728     -3.804074      3.309398
  C      -7.711541     -3.529722      1.854767
  O      -8.309642     -2.705927      1.231596
  F      -6.836358     -4.366877      1.203118
  C      -2.597921     -4.886133      6.615751
  C      -1.786555     -3.751547      6.700239
  C      -1.458063     -3.190210      7.937990
  C      -0.648095     -1.945264      8.038156
  O      -0.036079     -1.610338      9.030239
  C      -0.728688     -0.971856      6.825062
  O      -1.700685     -0.845174      6.134743
  Cl      0.714790      0.032216      6.646000
  C      -1.893347     -3.803157      9.122853
  C      -2.698037     -4.930726      9.053769
  C      -3.079234     -5.475825      7.813533
  C      -4.071661     -6.572516      7.774698
  O      -4.688402     -6.996027      6.834820
  F      -4.283467     -7.114136      9.011284
  H      -0.260568     -3.306589      3.034585
  H      -0.337535      0.999843      2.779346
  H      -2.766654      0.900689      2.234907
  H      -6.412123     -5.238654      6.047195
  H     -10.026650     -2.888399      5.778060
  H      -9.635430     -2.642284      3.318348
  H      -1.412130     -3.316916      5.774696
  H      -1.618801     -3.368493     10.083867
  H      -3.079917     -5.382150      9.967661
  N      -4.243388     -2.986716      5.013226
  H      -4.328774     -2.239949      5.711614
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.224537062499
  N      -2.761941     -3.739648      2.552523
  C      -2.380545     -4.632550      1.445674
  C      -2.272439     -6.051996      1.971805
  N      -3.431113     -6.335759      2.857932
  C      -4.647692     -6.703677      2.086854
  C      -5.868075     -6.432839      2.939535
  N      -5.710040     -5.112291      3.571323
  Mo     -3.947098     -4.357482      3.998401
  N      -2.919596     -5.387096      5.325336
  C      -2.303335     -6.680805      4.990603
  C      -3.106457     -7.346342      3.895429
  H      -2.270278     -7.333464      5.874489
  H      -1.255593     -6.504048      4.686759
  H      -4.049515     -7.710524      4.321482
  H      -2.566536     -8.200034      3.454525
  H      -6.771538     -6.447214      2.314617
  H      -6.005708     -7.193914      3.727854
  H      -4.684377     -6.065239      1.193872
  H      -4.599012     -7.755995      1.762460
  H      -1.415884     -4.315585      1.021604
  H      -3.128599     -4.548459      0.638333
  H      -1.360720     -6.141693      2.576867
  H      -2.217718     -6.788551      1.153602
  C      -2.165140     -2.454134      2.567980
  C      -0.797395     -2.377748      2.849269
  C      -0.145532     -1.144817      2.940114
  C       1.299060     -1.058767      3.284273
  O       1.975968     -0.060111      3.149314
  C       1.928180     -2.307800      3.954696
  O       1.412821     -2.906911      4.856916
  Cl      3.535081     -2.690780      3.329854
  C      -0.856077      0.042326      2.704116
  C      -2.207827     -0.019591      2.403524
  C      -2.883437     -1.253604      2.339948
  C      -4.330518     -1.282404      2.049990
  O      -5.109837     -2.185905      2.189331
  F      -4.780513     -0.086567      1.568721
  C      -6.903910     -4.537026      4.094790
  C      -7.132585     -4.667019      5.468324
  C      -8.239176     -4.071155      6.079170
  C      -8.464971     -4.188869      7.541424
  O      -9.452154     -3.782614      8.124124
  C      -7.311661     -4.772937      8.385939
  O      -6.215553     -4.289316      8.438146
  Cl     -7.807408     -6.164766      9.359699
  C      -9.159420     -3.347457      5.304145
  C      -8.944797     -3.216362      3.942083
  C      -7.828659     -3.803093      3.313014
  C      -7.713929     -3.526921      1.858513
  O      -8.312699     -2.701930      1.237615
  F      -6.842752     -4.365613      1.203256
  C      -2.597408     -4.885556      6.612090
  C      -1.784801     -3.751818      6.697797
  C      -1.457772     -3.190746      7.936051
  C      -0.647176     -1.946228      8.037838
  O      -0.033768     -1.613910      9.029857
  C      -0.730359     -0.969910      6.827090
  O      -1.701096     -0.847043      6.134380
  Cl      0.707496      0.043663      6.655038
  C      -1.895798     -3.803075      9.120286
  C      -2.701890     -4.929521      9.049933
  C      -3.081860     -5.474190      7.809127
  C      -4.076401     -6.568658      7.768759
  O      -4.691997     -6.991348      6.827798
  F      -4.291143     -7.110043      9.004933
  H      -0.259553     -3.307530      3.033909
  H      -0.339051      0.998779      2.777353
  H      -2.767066      0.897783      2.227423
  H      -6.408393     -5.239067      6.048433
  H     -10.022430     -2.887638      5.785723
  H      -9.634899     -2.640464      3.325483
  H      -1.407472     -3.317998      5.772950
  H      -1.622424     -3.368659     10.081748
  H      -3.086086     -5.380220      9.963221
  N      -4.241202     -2.986824      5.010511
  H      -4.325312     -2.242199      5.711385
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.224539848213
  N      -2.762909     -3.738919      2.552318
  C      -2.381727     -4.631736      1.445295
  C      -2.272671     -6.051127      1.971464
  N      -3.430894     -6.335368      2.857980
  C      -4.647593     -6.703591      2.087247
  C      -5.867749     -6.432762      2.940243
  N      -5.709592     -5.112130      3.571755
  Mo     -3.946555     -4.357457      3.999019
  N      -2.918603     -5.386814      5.325599
  C      -2.302244     -6.680375      4.990429
  C      -3.105514     -7.345906      3.895322
  H      -2.268977     -7.333294      5.874115
  H      -1.254586     -6.503385      4.686461
  H      -4.048295     -7.710540      4.321592
  H      -2.565396     -8.199364      3.454179
  H      -6.771404     -6.447384      2.315579
  H      -6.005045     -7.193736      3.728717
  H      -4.684471     -6.065292      1.194186
  H      -4.598876     -7.755969      1.763019
  H      -1.417425     -4.314300      1.020783
  H      -3.130318     -4.548106      0.638420
  H      -1.360652     -6.140320      2.576153
  H      -2.217891     -6.787664      1.153246
  C      -2.165802     -2.453513      2.567878
  C      -0.798173     -2.377572      2.849909
  C      -0.145740     -1.144927      2.940625
  C       1.298668     -1.059660      3.285580
  O       1.977084     -0.062298      3.148599
  C       1.927345     -2.309627      3.954613
  O       1.413161     -2.907995      4.858002
  Cl      3.531444     -2.696257      3.324882
  C      -0.855591      0.042453      2.703870
  C      -2.207209     -0.019015      2.402581
  C      -2.883388     -1.252724      2.338926
  C      -4.330331     -1.280714      2.048070
  O      -5.110242     -2.183740      2.186654
  F      -4.779360     -0.084351      1.566940
  C      -6.903402     -4.536675      4.095109
  C      -7.131536     -4.665626      5.468839
  C      -8.238032     -4.069546      6.079666
  C      -8.463180     -4.185747      7.542181
  O      -9.452607     -3.784277      8.124334
  C      -7.311041     -4.772604      8.386527
  O      -6.214339     -4.290494      8.440052
  Cl     -7.808431     -6.166669      9.356123
  C      -9.158916     -3.347037      5.304295
  C      -8.944944     -3.217159      3.942020
  C      -7.828883     -3.804003      3.313004
  C      -7.715219     -3.530069      1.857998
  O      -8.314620     -2.706221      1.236166
  F      -6.843593     -4.369004      1.203726
  C      -2.596821     -4.885536      6.612559
  C      -1.784745     -3.751507      6.698862
  C      -1.458484     -3.190635      7.937422
  C      -0.648658     -1.945685      8.039970
  O      -0.033462     -1.614705      9.031333
  C      -0.730808     -0.969322      6.829094
  O      -1.700613     -0.846967      6.134980
  Cl      0.707312      0.044019      6.657990
  C      -1.896604     -3.803534      9.121311
  C      -2.702322     -4.930228      9.050363
  C      -3.081671     -5.474596      7.809247
  C      -4.076517     -6.568822      7.768165
  O      -4.692079     -6.990916      6.826895
  F      -4.291407     -7.110972      9.004006
  H      -0.260780     -3.307565      3.034969
  H      -0.338203      0.998721      2.776999
  H      -2.765933      0.898542      2.225805
  H      -6.406826     -5.236908      6.049040
  H     -10.021933     -2.887138      5.785795
  H      -9.635673     -2.642288      3.325153
  H      -1.407244     -3.317186      5.774346
  H      -1.623831     -3.369218     10.082991
  H      -3.086825     -5.381221      9.963376
  N      -4.241080     -2.985601      5.009412
  H      -4.325033     -2.239635      5.708905
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.224541575981
  N      -2.764724     -3.738189      2.553000
  C      -2.383422     -4.630766      1.445686
  C      -2.273257     -6.050229      1.971614
  N      -3.431228     -6.335310      2.858109
  C      -4.647842     -6.703643      2.087331
  C      -5.867957     -6.433004      2.940341
  N      -5.709780     -5.112449      3.571867
  Mo     -3.946754     -4.358150      4.000304
  N      -2.918433     -5.387544      5.326301
  C      -2.302200     -6.680990      4.990465
  C      -3.105505     -7.346102      3.895095
  H      -2.269102     -7.334368      5.873840
  H      -1.254534     -6.503889      4.686675
  H      -4.048172     -7.711213      4.321214
  H      -2.565171     -8.199264      3.453619
  H      -6.771616     -6.447635      2.315642
  H      -6.005173     -7.194040      3.728763
  H      -4.684609     -6.065352      1.194280
  H      -4.599042     -7.756035      1.763146
  H      -1.419515     -4.312582      1.020897
  H      -3.132498     -4.547608      0.639245
  H      -1.361080     -6.138849      2.576154
  H      -2.218056     -6.786567      1.153246
  C      -2.167301     -2.452830      2.568856
  C      -0.799745     -2.377380      2.851632
  C      -0.146638     -1.145060      2.942225
  C       1.297599     -1.060697      3.287794
  O       1.976238     -0.063085      3.153591
  C       1.925369     -2.311115      3.956585
  O       1.412729     -2.907125      4.862385
  Cl      3.527300     -2.701300      3.323381
  C      -0.855705      0.042621      2.704851
  C      -2.207173     -0.018335      2.402924
  C      -2.884038     -1.251682      2.339147
  C      -4.330800     -1.278535      2.047244
  O      -5.111376     -2.181107      2.184118
  F      -4.778649     -0.081226      1.567035
  C      -6.903756     -4.536657      4.094383
  C      -7.132284     -4.664685      5.468171
  C      -8.239203     -4.068382      6.078190
  C      -8.465542     -4.183609      7.540649
  O      -9.455225     -3.781365      8.121745
  C      -7.313213     -4.768267      8.386526
  O      -6.216542     -4.285910      8.438978
  Cl     -7.810211     -6.160574      9.358567
  C      -9.159990     -3.346849      5.301835
  C      -8.945647     -3.218072      3.939525
  C      -7.829301     -3.805096      3.311369
  C      -7.715291     -3.533264      1.856023
  O      -8.314582     -2.710408      1.232750
  F      -6.841845     -4.371817      1.203814
  C      -2.595637     -4.886299      6.613009
  C      -1.783960     -3.752014      6.698598
  C      -1.456001     -3.191658      7.936943
  C      -0.646005     -1.946804      8.038849
  O      -0.029177     -1.616403      9.029401
  C      -0.732598     -0.968280      6.829966
  O      -1.704954     -0.844597      6.139634
  Cl      0.704696      0.045612      6.655647
  C      -1.891922     -3.805381      9.121192
  C      -2.697220     -4.932444      9.050956
  C      -3.078158     -5.476370      7.810144
  C      -4.071828     -6.571768      7.770059
  O      -4.688840     -6.993756      6.829662
  F      -4.284367     -7.114597      9.006014
  H      -0.262865     -3.307598      3.037199
  H      -0.337903      0.998671      2.777877
  H      -2.765328      0.899442      2.225557
  H      -6.407536     -5.235345      6.048826
  H     -10.023395     -2.886934      5.782627
  H      -9.636470     -2.644098      3.321927
  H      -1.407906     -3.317178      5.773812
  H      -1.617674     -3.371523     10.082657
  H      -3.079843     -5.384262      9.964341
  N      -4.241604     -2.984755      5.008611
  H      -4.325522     -2.235586      5.704647
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.224542926471
  N      -2.763517     -3.739001      2.552720
  C      -2.382319     -4.631582      1.445456
  C      -2.273321     -6.051168      1.971296
  N      -3.431609     -6.335468      2.857667
  C      -4.648341     -6.703304      2.086838
  C      -5.868262     -6.432551      2.940073
  N      -5.709768     -5.112091      3.571688
  Mo     -3.946360     -4.358172      3.999827
  N      -2.918552     -5.387918      5.325989
  C      -2.302963     -6.681685      4.990224
  C      -3.106446     -7.346414      3.894737
  H      -2.270285     -7.335104      5.873582
  H      -1.255176     -6.505098      4.686532
  H      -4.049292     -7.711136      4.320783
  H      -2.566419     -8.199783      3.453296
  H      -6.772077     -6.447129      2.315633
  H      -6.005357     -7.193640      3.728470
  H      -4.685022     -6.064710      1.193991
  H      -4.599804     -7.755610      1.762348
  H      -1.418009     -4.313991      1.021116
  H      -3.131002     -4.547872      0.638693
  H      -1.361292     -6.140548      2.575944
  H      -2.218600     -6.787493      1.152892
  C      -2.166602     -2.453458      2.568478
  C      -0.799206     -2.377368      2.851814
  C      -0.146819     -1.144735      2.943175
  C       1.297083     -1.059950      3.290022
  O       1.975569     -0.062112      3.156793
  C       1.924523     -2.310362      3.959126
  O       1.411481     -2.906233      4.864794
  Cl      3.526828     -2.700503      3.326852
  C      -0.856314      0.042680      2.705739
  C      -2.207581     -0.018911      2.402987
  C      -2.883796     -1.252583      2.338661
  C      -4.330405     -1.280211      2.046218
  O      -5.110457     -2.183357      2.182688
  F      -4.778875     -0.083212      1.565993
  C      -6.903513     -4.536208      4.094491
  C      -7.131553     -4.664169      5.468369
  C      -8.238457     -4.068334      6.078804
  C      -8.464367     -4.184046      7.541285
  O      -9.453574     -3.781290      8.122843
  C      -7.311882     -4.769226      8.386549
  O      -6.215012     -4.287328      8.438774
  Cl     -7.809199     -6.161375      9.358772
  C      -9.159731     -3.347020      5.302807
  C      -8.945757     -3.217980      3.940465
  C      -7.829442     -3.804649      3.311876
  C      -7.715613     -3.531755      1.856713
  O      -8.315139     -2.708559      1.234114
  F      -6.842537     -4.370014      1.203624
  C      -2.595494     -4.886540      6.612564
  C      -1.783647     -3.752361      6.697839
  C      -1.455869     -3.191532      7.936004
  C      -0.645895     -1.946623      8.037456
  O      -0.028645     -1.616119      9.027682
  C      -0.733134     -0.968496      6.828246
  O      -1.704719     -0.847376      6.136382
  Cl      0.701839      0.049020      6.655951
  C      -1.892235     -3.804583      9.120439
  C      -2.697646     -4.931590      9.050512
  C      -3.078342     -5.476028      7.809850
  C      -4.072125     -6.571233      7.770006
  O      -4.689153     -6.993392      6.829700
  F      -4.284718     -7.113845      9.006060
  H      -0.261892     -3.307334      3.037426
  H      -0.339058      0.998977      2.779408
  H      -2.766140      0.898605      2.225532
  H      -6.406344     -5.234441      6.048851
  H     -10.023139     -2.887430      5.783896
  H      -9.636816     -2.643975      3.323161
  H      -1.407372     -3.317792      5.772998
  H      -1.618229     -3.370293     10.081777
  H      -3.080594     -5.382919      9.964004
  N      -4.240178     -2.984232      5.007802
  H      -4.322825     -2.234242      5.703112
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.224544837965
  N      -2.760190     -3.740759      2.552509
  C      -2.379241     -4.633249      1.445295
  C      -2.273110     -6.053155      1.970799
  N      -3.432195     -6.335602      2.856779
  C      -4.649134     -6.702229      2.085709
  C      -5.868720     -6.431349      2.939362
  N      -5.709566     -5.111242      3.571526
  Mo     -3.945294     -4.357952      3.998933
  N      -2.918882     -5.388565      5.325575
  C      -2.304558     -6.682942      4.989827
  C      -3.108375     -7.346842      3.894104
  H      -2.272784     -7.336563      5.873051
  H      -1.256502     -6.507345      4.686443
  H      -4.051639     -7.710678      4.319943
  H      -2.569005     -8.200709      3.452832
  H      -6.772813     -6.445625      2.315378
  H      -6.005687     -7.192748      3.727501
  H      -4.685480     -6.062867      1.193373
  H      -4.601166     -7.754316      1.760427
  H      -1.413909     -4.317053      1.022170
  H      -3.126917     -4.548116      0.637712
  H      -1.361454     -6.144413      2.575713
  H      -2.219552     -6.789376      1.152241
  C      -2.164840     -2.454584      2.567580
  C      -0.797766     -2.376469      2.851844
  C      -0.147200     -1.142884      2.943283
  C       1.296147     -1.056462      3.291908
  O       1.974083     -0.058181      3.159231
  C       1.923835     -2.305966      3.962349
  O       1.411745     -2.899726      4.869953
  Cl      3.524718     -2.698743      3.328057
  C      -0.857983      0.043534      2.704737
  C      -2.208882     -0.020091      2.400686
  C      -2.883330     -1.254715      2.336379
  C      -4.329566     -1.284678      2.042500
  O      -5.108165     -2.189305      2.178291
  F      -4.779719     -0.088683      1.561749
  C      -6.902844     -4.535109      4.094835
  C      -7.129410     -4.662081      5.469088
  C      -8.236302     -4.067081      6.080282
  C      -8.460940     -4.182586      7.542967
  O      -9.449387     -3.779118      8.125326
  C      -7.307821     -4.767830      8.387266
  O      -6.210936     -4.285982      8.439100
  Cl     -7.804819     -6.159906      9.359948
  C      -9.158983     -3.347020      5.304775
  C      -8.946219     -3.218316      3.942209
  C      -7.830060     -3.804424      3.312792
  C      -7.717467     -3.531058      1.857612
  O      -8.317024     -2.707126      1.236008
  F      -6.846404     -4.370227      1.203044
  C      -2.596094     -4.887500      6.612320
  C      -1.783711     -3.753748      6.698077
  C      -1.456393     -3.193097      7.936442
  C      -0.645771     -1.948611      8.038328
  O      -0.025888     -1.620332      9.027581
  C      -0.735398     -0.968713      6.830478
  O      -1.706514     -0.850133      6.137489
  Cl      0.696047      0.054161      6.661154
  C      -1.893792     -3.805860      9.120641
  C      -2.699757     -4.932462      9.050238
  C      -3.080009     -5.476659      7.809348
  C      -4.074383     -6.571119      7.768929
  O      -4.691724     -6.992400      6.828444
  F      -4.287011     -7.114649      9.004589
  H      -0.259190     -3.305588      3.038153
  H      -0.342114      1.000565      2.778600
  H      -2.768594      0.896526      2.222147
  H      -6.402948     -5.231114      6.049263
  H     -10.022435     -2.888051      5.786373
  H      -9.638196     -2.644990      3.325298
  H      -1.406379     -3.319273      5.773615
  H      -1.620169     -3.371706     10.082150
  H      -3.083560     -5.383553      9.963489
  N      -4.236334     -2.982343      5.005721
  H      -4.314478     -2.230352      5.699416
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.224545964183
  N      -2.760013     -3.741362      2.552249
  C      -2.379427     -4.633500      1.444672
  C      -2.273683     -6.053584      1.969790
  N      -3.432636     -6.335736      2.856013
  C      -4.649858     -6.701992      2.085223
  C      -5.869105     -6.430967      2.939321
  N      -5.709554     -5.110872      3.571434
  Mo     -3.944845     -4.358301      3.998926
  N      -2.918697     -5.389256      5.325323
  C      -2.304753     -6.683681      4.989027
  C      -3.108871     -7.347152      3.893253
  H      -2.273032     -7.337621      5.872021
  H      -1.256703     -6.508197      4.685572
  H      -4.052152     -7.710870      4.319155
  H      -2.569727     -8.201094      3.451843
  H      -6.773463     -6.445214      2.315750
  H      -6.005815     -7.192357      3.727512
  H      -4.686316     -6.062434      1.193027
  H      -4.602187     -7.754028      1.759743
  H      -1.413969     -4.317433      1.021715
  H      -3.127094     -4.547874      0.637126
  H      -1.361892     -6.145307      2.574431
  H      -2.220647     -6.789621      1.151037
  C      -2.164936     -2.454982      2.567182
  C      -0.798405     -2.376450      2.853791
  C      -0.148151     -1.142698      2.945377
  C       1.294499     -1.056122      3.296649
  O       1.972938     -0.058064      3.164766
  C       1.920794     -2.305259      3.968905
  O       1.408357     -2.896486      4.877958
  Cl      3.520863     -2.701406      3.334563
  C      -0.858614      0.043432      2.704617
  C      -2.209000     -0.020654      2.398285
  C      -2.883180     -1.255404      2.333771
  C      -4.329083     -1.285705      2.037851
  O      -5.107606     -2.190522      2.172343
  F      -4.778808     -0.089607      1.556792
  C      -6.902569     -4.534464      4.094973
  C      -7.128146     -4.660512      5.469492
  C      -8.234964     -4.065767      6.081042
  C      -8.458752     -4.180590      7.543920
  O      -9.446963     -3.777054      8.126624
  C      -7.305441     -4.766106      8.387781
  O      -6.208374     -4.284652      8.439177
  Cl     -7.802452     -6.158239      9.360437
  C      -9.158512     -3.346672      5.305668
  C      -8.946593     -3.218603      3.942909
  C      -7.830574     -3.804567      3.313116
  C      -7.718810     -3.531629      1.857788
  O      -8.318593     -2.707719      1.236364
  F      -6.848185     -4.370997      1.202969
  C      -2.595459     -4.888306      6.612021
  C      -1.783253     -3.754445      6.697614
  C      -1.455578     -3.193896      7.935924
  C      -0.644990     -1.949342      8.037646
  O      -0.022866     -1.622384      9.025875
  C      -0.737607     -0.968027      6.830960
  O      -1.708814     -0.851773      6.137684
  Cl      0.690362      0.059874      6.663497
  C      -1.892425     -3.806872      9.120205
  C      -2.698281     -4.933578      9.049956
  C      -3.078871     -5.477685      7.809137
  C      -4.073112     -6.572232      7.768893
  O      -4.690824     -6.993360      6.828584
  F      -4.285197     -7.116061      9.004529
  H      -0.260048     -3.305368      3.041849
  H      -0.343027      1.000606      2.778630
  H      -2.768570      0.895729      2.218108
  H      -6.400948     -5.228755      6.049500
  H     -10.021955     -2.887927      5.787498
  H      -9.639174     -2.645888      3.326105
  H      -1.406295     -3.319698      5.773151
  H      -1.618509     -3.372828     10.081682
  H      -3.081715     -5.384824      9.963286
  N      -4.234721     -2.980784      5.003535
  H      -4.310931     -2.225737      5.694136
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.224546788348
  N      -2.759515     -3.741851      2.552664
  C      -2.379239     -4.633537      1.444649
  C      -2.273846     -6.053802      1.969295
  N      -3.432723     -6.335761      2.855605
  C      -4.650132     -6.701625      2.084927
  C      -5.869283     -6.430546      2.939195
  N      -5.709589     -5.110466      3.571387
  Mo     -3.944673     -4.358453      3.999099
  N      -2.919052     -5.389827      5.325449
  C      -2.305061     -6.684127      4.988707
  C      -3.109185     -7.347324      3.892802
  H      -2.273267     -7.338345      5.871490
  H      -1.257031     -6.508470      4.685283
  H      -4.052569     -7.710899      4.318599
  H      -2.570185     -8.201361      3.451395
  H      -6.773687     -6.444625      2.315701
  H      -6.006024     -7.191985      3.727328
  H      -4.686612     -6.061900      1.192845
  H      -4.602696     -7.753610      1.759243
  H      -1.413643     -4.317560      1.021912
  H      -3.126814     -4.547306      0.637075
  H      -1.361987     -6.145945      2.573765
  H      -2.221186     -6.789610      1.150317
  C      -2.164773     -2.455198      2.567137
  C      -0.798670     -2.376085      2.855440
  C      -0.148795     -1.142045      2.946271
  C       1.293475     -1.054713      3.298826
  O       1.971531     -0.056262      3.167724
  C       1.919989     -2.303390      3.971496
  O       1.408353     -2.893286      4.881846
  Cl      3.519014     -2.701162      3.335391
  C      -0.859263      0.043608      2.703288
  C      -2.209286     -0.021126      2.395418
  C      -2.883040     -1.256124      2.331394
  C      -4.328685     -1.287162      2.033811
  O      -5.106906     -2.192305      2.167398
  F      -4.778333     -0.091179      1.552254
  C      -6.902459     -4.533934      4.095152
  C      -7.127229     -4.659184      5.469890
  C      -8.233946     -4.064440      6.081631
  C      -8.456988     -4.178411      7.544682
  O      -9.444780     -3.774291      8.127715
  C      -7.303726     -4.764314      8.388278
  O      -6.206568     -4.283079      8.439630
  Cl     -7.800885     -6.156660      9.360611
  C      -9.158066     -3.346022      5.306322
  C      -8.946852     -3.218632      3.943383
  C      -7.831022     -3.804702      3.313361
  C      -7.720089     -3.532639      1.857790
  O      -8.319395     -2.708286      1.236488
  F      -6.850798     -4.373183      1.202792
  C      -2.595681     -4.889176      6.612267
  C      -1.783574     -3.755263      6.698086
  C      -1.455595     -3.195144      7.936506
  C      -0.644819     -1.950691      8.038494
  O      -0.021184     -1.625039      9.026158
  C      -0.739125     -0.968006      6.832872
  O      -1.710515     -0.852453      6.139701
  Cl      0.687162      0.062238      6.666541
  C      -1.891996     -3.808666      9.120663
  C      -2.697805     -4.935393      9.050193
  C      -3.078726     -5.479047      7.809285
  C      -4.072887     -6.573646      7.768870
  O      -4.690749     -6.994482      6.828536
  F      -4.284734     -7.117875      9.004368
  H      -0.260434     -3.304704      3.045344
  H      -0.343963      1.000984      2.776728
  H      -2.768861      0.894917      2.213546
  H      -6.399595     -5.226990      6.049774
  H     -10.021450     -2.887327      5.788305
  H      -9.639899     -2.646450      3.326609
  H      -1.406915     -3.320173      5.773688
  H      -1.617792     -3.375047     10.082253
  H      -3.080948     -5.387026      9.963454
  N      -4.233136     -2.979504      5.002136
  H      -4.307095     -2.222408      5.690751
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.224547508104
  N      -2.759677     -3.742178      2.552987
  C      -2.379839     -4.633404      1.444441
  C      -2.274133     -6.053766      1.968707
  N      -3.432633     -6.335865      2.855352
  C      -4.650299     -6.701681      2.085044
  C      -5.869358     -6.430513      2.939494
  N      -5.709740     -5.110179      3.571305
  Mo     -3.944839     -4.358616      3.999229
  N      -2.919465     -5.390181      5.325539
  C      -2.304909     -6.684122      4.988386
  C      -3.108923     -7.347415      3.892494
  H      -2.272576     -7.338491      5.871037
  H      -1.257032     -6.507867      4.684764
  H      -4.052280     -7.711044      4.318313
  H      -2.569908     -8.201447      3.451096
  H      -6.773783     -6.444715      2.316044
  H      -6.006008     -7.191754      3.727821
  H      -4.687029     -6.062062      1.192895
  H      -4.603022     -7.753698      1.759428
  H      -1.414375     -4.317241      1.021526
  H      -3.127629     -4.546840      0.637101
  H      -1.362048     -6.145918      2.572837
  H      -2.221706     -6.789407      1.149563
  C      -2.164955     -2.455357      2.566948
  C      -0.799289     -2.376020      2.856990
  C      -0.149471     -1.141844      2.946855
  C       1.292445     -1.053805      3.300709
  O       1.970200     -0.055129      3.169573
  C       1.918950     -2.301735      3.974602
  O       1.407093     -2.890773      4.885383
  Cl      3.518127     -2.699993      3.339172
  C      -0.859671      0.043432      2.701320
  C      -2.209354     -0.021606      2.391959
  C      -2.883011     -1.256696      2.328732
  C      -4.328433     -1.288223      2.029703
  O      -5.106595     -2.193403      2.162838
  F      -4.777737     -0.092370      1.547295
  C      -6.902517     -4.533565      4.095345
  C      -7.126784     -4.658438      5.470196
  C      -8.233238     -4.063361      6.082115
  C      -8.455688     -4.176689      7.545292
  O      -9.442998     -3.771825      8.128666
  C      -7.302752     -4.763385      8.388661
  O      -6.205519     -4.282375      8.440435
  Cl     -7.800244     -6.156471      9.359803
  C      -9.157525     -3.345031      5.306936
  C      -8.946770     -3.218019      3.943894
  C      -7.831198     -3.804391      3.313683
  C      -7.720679     -3.532605      1.858009
  O      -8.319588     -2.707795      1.236936
  F      -6.852480     -4.374006      1.202729
  C      -2.595929     -4.889800      6.612461
  C      -1.784021     -3.755744      6.698488
  C      -1.455591     -3.196133      7.937011
  C      -0.644817     -1.951675      8.039337
  O      -0.020568     -1.626821      9.026860
  C      -0.740005     -0.967971      6.834524
  O      -1.711526     -0.852518      6.141495
  Cl      0.685452      0.063412      6.669044
  C      -1.891310     -3.810380      9.121050
  C      -2.696931     -4.937213      9.050379
  C      -3.078335     -5.480353      7.809394
  C      -4.072276     -6.575197      7.768886
  O      -4.690223     -6.995892      6.828545
  F      -4.283789     -7.119741      9.004300
  H      -0.261496     -3.304472      3.048920
  H      -0.344380      1.000879      2.773956
  H      -2.768648      0.894235      2.208242
  H      -6.399117     -5.226329      6.049949
  H     -10.020686     -2.886106      5.789103
  H      -9.639948     -2.645892      3.327216
  H      -1.407917     -3.320255      5.774071
  H      -1.616733     -3.377241     10.082750
  H      -3.079552     -5.389375      9.963598
  N      -4.232224     -2.978719      5.001104
  H      -4.305045     -2.220329      5.688413
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.224547539920
  N      -2.759787     -3.742241      2.553231
  C      -2.380267     -4.633190      1.444320
  C      -2.274168     -6.053590      1.968402
  N      -3.432365     -6.335866      2.855287
  C      -4.650225     -6.701676      2.085242
  C      -5.869245     -6.430509      2.939788
  N      -5.709781     -5.109975      3.571278
  Mo     -3.944980     -4.358636      3.999279
  N      -2.919745     -5.390304      5.325626
  C      -2.304661     -6.683962      4.988294
  C      -3.108480     -7.347406      3.892357
  H      -2.271916     -7.338379      5.870892
  H      -1.256898     -6.507200      4.684551
  H      -4.051793     -7.711188      4.318146
  H      -2.569352     -8.201356      3.450942
  H      -6.773661     -6.444857      2.316307
  H      -6.005794     -7.191586      3.728276
  H      -4.687143     -6.062137      1.193048
  H      -4.603056     -7.753716      1.759672
  H      -1.414992     -4.316820      1.021131
  H      -3.128321     -4.546540      0.637237
  H      -1.361915     -6.145612      2.572303
  H      -2.221804     -6.789168      1.149194
  C      -2.164992     -2.455368      2.566850
  C      -0.799476     -2.376007      2.857477
  C      -0.149671     -1.141782      2.946952
  C       1.292154     -1.053286      3.301177
  O       1.969310     -0.054100      3.170745
  C       1.919240     -2.301201      3.974488
  O       1.407209     -2.891483      4.884368
  Cl      3.519244     -2.697445      3.339974
  C      -0.859825      0.043340      2.700527
  C      -2.209374     -0.021765      2.390604
  C      -2.882996     -1.256896      2.327701
  C      -4.328317     -1.288719      2.028167
  O      -5.106383     -2.193985      2.161127
  F      -4.777610     -0.092962      1.545442
  C      -6.902499     -4.533424      4.095597
  C      -7.126627     -4.658340      5.470454
  C      -8.232827     -4.062879      6.082475
  C      -8.455049     -4.176112      7.545678
  O      -9.441754     -3.770190      8.129376
  C      -7.302521     -4.763845      8.388793
  O      -6.205099     -4.283307      8.441002
  Cl     -7.800786     -6.157194      9.359167
  C      -9.156948     -3.344202      5.307427
  C      -8.946421     -3.217376      3.944329
  C      -7.831127     -3.804159      3.314003
  C      -7.720995     -3.533009      1.858174
  O      -8.319316     -2.707784      1.237091
  F      -6.853903     -4.375513      1.202867
  C      -2.596225     -4.890088      6.612623
  C      -1.784398     -3.755978      6.698837
  C      -1.456101     -3.196433      7.937414
  C      -0.645554     -1.951850      8.039971
  O      -0.022172     -1.626624      9.027940
  C      -0.739699     -0.968509      6.834828
  O      -1.710783     -0.852968      6.141195
  Cl      0.686143      0.062403      6.669984
  C      -1.891873     -3.810847      9.121356
  C      -2.697390     -4.937725      9.050514
  C      -3.078689     -5.480790      7.809456
  C      -4.072617     -6.575664      7.768769
  O      -4.690210     -6.996511      6.828265
  F      -4.284569     -7.119997      9.004193
  H      -0.261904     -3.304425      3.050153
  H      -0.344509      1.000800      2.772831
  H      -2.768520      0.894024      2.206210
  H      -6.399154     -5.226543      6.050156
  H     -10.019871     -2.884981      5.789735
  H      -9.639593     -2.645183      3.327716
  H      -1.408402     -3.320425      5.774411
  H      -1.617444     -3.377770     10.083120
  H      -3.080060     -5.389978      9.963669
  N      -4.231514     -2.978514      5.000915
  H      -4.303695     -2.220028      5.688184
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.224547885190
  N      -2.759915     -3.742307      2.553172
  C      -2.380615     -4.633223      1.444137
  C      -2.274215     -6.053587      1.968270
  N      -3.432195     -6.335928      2.855373
  C      -4.650200     -6.701895      2.085595
  C      -5.869118     -6.430700      2.940290
  N      -5.709804     -5.109896      3.571274
  Mo     -3.945053     -4.358618      3.999204
  N      -2.919812     -5.390221      5.325672
  C      -2.304374     -6.683718      4.988326
  C      -3.108054     -7.347390      3.892422
  H      -2.271328     -7.338090      5.870944
  H      -1.256700     -6.506630      4.684449
  H      -4.051265     -7.711386      4.318258
  H      -2.568761     -8.201221      3.450985
  H      -6.773599     -6.445440      2.316911
  H      -6.005375     -7.191525      3.729065
  H      -4.687318     -6.062484      1.193321
  H      -4.603065     -7.753978      1.760153
  H      -1.415510     -4.316734      1.020662
  H      -3.128924     -4.546699      0.637283
  H      -1.361835     -6.145442      2.572009
  H      -2.221881     -6.789219      1.149107
  C      -2.165138     -2.455411      2.566556
  C      -0.799639     -2.376018      2.857201
  C      -0.149834     -1.141775      2.946425
  C       1.291980     -1.053026      3.300739
  O       1.969013     -0.053833      3.169752
  C       1.919120     -2.300603      3.974682
  O       1.406548     -2.891272      4.884030
  Cl      3.519897     -2.695935      3.341701
  C      -0.859999      0.043274      2.699640
  C      -2.209532     -0.021870      2.389676
  C      -2.883165     -1.257020      2.327102
  C      -4.328430     -1.289007      2.027525
  O      -5.106432     -2.194332      2.160598
  F      -4.777841     -0.093383      1.544593
  C      -6.902488     -4.533310      4.095673
  C      -7.126743     -4.658377      5.470487
  C      -8.232779     -4.062629      6.082546
  C      -8.455074     -4.175978      7.545722
  O      -9.441595     -3.769684      8.129480
  C      -7.302849     -4.764311      8.388789
  O      -6.205375     -4.283951      8.441550
  Cl     -7.801525     -6.158186      9.358195
  C      -9.156662     -3.343588      5.307553
  C      -8.946076     -3.216694      3.944477
  C      -7.830916     -3.803713      3.314132
  C      -7.720687     -3.532363      1.858343
  O      -8.318990     -2.707078      1.237327
  F      -6.853833     -4.375009      1.202896
  C      -2.596364     -4.890109      6.612721
  C      -1.784541     -3.756005      6.699119
  C      -1.456268     -3.196638      7.937779
  C      -0.645877     -1.951998      8.040609
  O      -0.023222     -1.626515      9.028979
  C      -0.739329     -0.968798      6.835379
  O      -1.710265     -0.852824      6.141613
  Cl      0.687100      0.061349      6.670610
  C      -1.892049     -3.811255      9.121628
  C      -2.697490     -4.938166      9.050609
  C      -3.078783     -5.481041      7.809459
  C      -4.072653     -6.575994      7.768630
  O      -4.690274     -6.996722      6.828086
  F      -4.284484     -7.120548      9.003982
  H      -0.262100     -3.304414      3.050012
  H      -0.344663      1.000742      2.771713
  H      -2.768624      0.893895      2.204988
  H      -6.399486     -5.226828      6.050224
  H     -10.019419     -2.884116      5.789924
  H      -9.639077     -2.644240      3.327911
  H      -1.408546     -3.320344      5.774732
  H      -1.617665     -3.378299     10.083459
  H      -3.080108     -5.390593      9.963699
  N      -4.231137     -2.978479      5.000841
  H      -4.303220     -2.220158      5.688307
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.224547848078
  N      -2.760002     -3.742308      2.552992
  C      -2.380838     -4.633263      1.443924
  C      -2.274249     -6.053594      1.968145
  N      -3.432100     -6.335962      2.855403
  C      -4.650213     -6.702020      2.085798
  C      -5.869009     -6.430832      2.940654
  N      -5.709760     -5.109875      3.571316
  Mo     -3.944979     -4.358619      3.999132
  N      -2.919677     -5.390167      5.325660
  C      -2.304120     -6.683618      4.988308
  C      -3.107736     -7.347401      3.892407
  H      -2.270969     -7.337972      5.870934
  H      -1.256483     -6.506404      4.684375
  H      -4.050843     -7.711634      4.318270
  H      -2.568279     -8.201089      3.450896
  H      -6.773597     -6.445884      2.317431
  H      -6.004959     -7.191503      3.729627
  H      -4.687451     -6.062643      1.193510
  H      -4.603103     -7.754118      1.760399
  H      -1.415862     -4.316693      1.020232
  H      -3.129362     -4.546909      0.637256
  H      -1.361786     -6.145331      2.571779
  H      -2.221939     -6.789287      1.149036
  C      -2.165250     -2.455424      2.566344
  C      -0.799693     -2.376048      2.856768
  C      -0.149903     -1.141819      2.946191
  C       1.291941     -1.053085      3.300439
  O       1.968955     -0.053904      3.169367
  C       1.919069     -2.300720      3.974370
  O       1.406142     -2.892004      4.883132
  Cl      3.520405     -2.695164      3.342368
  C      -0.860126      0.043276      2.699736
  C      -2.209682     -0.021845      2.389885
  C      -2.883319     -1.256992      2.327184
  C      -4.328557     -1.288981      2.027707
  O      -5.106501     -2.194397      2.160697
  F      -4.778112     -0.093360      1.544955
  C      -6.902394     -4.533249      4.095731
  C      -7.126773     -4.658397      5.470511
  C      -8.232708     -4.062470      6.082584
  C      -8.455108     -4.175971      7.545729
  O      -9.441501     -3.769418      8.129516
  C      -7.303039     -4.764727      8.388723
  O      -6.205483     -4.284586      8.441760
  Cl     -7.802073     -6.158783      9.357680
  C      -9.156410     -3.343181      5.307605
  C      -8.945782     -3.216301      3.944533
  C      -7.830734     -3.803522      3.314189
  C      -7.720546     -3.532374      1.858363
  O      -8.318812     -2.707151      1.237230
  F      -6.853826     -4.375234      1.202998
  C      -2.596307     -4.890092      6.612729
  C      -1.784487     -3.755997      6.699222
  C      -1.456452     -3.196579      7.937925
  C      -0.646290     -1.951826      8.040883
  O      -0.024308     -1.625918      9.029557
  C      -0.739064     -0.968998      6.835368
  O      -1.709811     -0.852838      6.141371
  Cl      0.687825      0.060576      6.670588
  C      -1.892441     -3.811159      9.121725
  C      -2.697835     -4.938100      9.050611
  C      -3.078914     -5.480996      7.809402
  C      -4.072806     -6.575930      7.768446
  O      -4.690381     -6.996606      6.827847
  F      -4.284714     -7.120555      9.003759
  H      -0.262081     -3.304469      3.049245
  H      -0.344807      1.000742      2.771961
  H      -2.768799      0.893946      2.205388
  H      -6.399630     -5.226947      6.050304
  H     -10.019062     -2.883535      5.789999
  H      -9.638694     -2.643739      3.327964
  H      -1.408328     -3.320349      5.774891
  H      -1.618261     -3.378126     10.083582
  H      -3.080594     -5.390505      9.963651
  N      -4.230678     -2.978425      5.000780
  H      -4.302451     -2.220130      5.688305
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.224547922707
  N      -2.760139     -3.742301      2.552739
  C      -2.381073     -4.633325      1.443688
  C      -2.274289     -6.053605      1.968034
  N      -3.432022     -6.336003      2.855442
  C      -4.650230     -6.702173      2.085997
  C      -5.868887     -6.431016      2.941048
  N      -5.709713     -5.109907      3.571387
  Mo     -3.944854     -4.358656      3.999084
  N      -2.919456     -5.390125      5.325659
  C      -2.303849     -6.683559      4.988293
  C      -3.107396     -7.347434      3.892382
  H      -2.270666     -7.337909      5.870921
  H      -1.256230     -6.506275      4.684347
  H      -4.050376     -7.711990      4.318245
  H      -2.567713     -8.200926      3.450770
  H      -6.773627     -6.446437      2.318049
  H      -6.004443     -7.191539      3.730230
  H      -4.687587     -6.062800      1.193713
  H      -4.603110     -7.754275      1.760620
  H      -1.416224     -4.316662      1.019794
  H      -3.129816     -4.547192      0.637205
  H      -1.361748     -6.145210      2.571574
  H      -2.221994     -6.789367      1.148987
  C      -2.165442     -2.455428      2.566136
  C      -0.799806     -2.376055      2.856257
  C      -0.150045     -1.141843      2.945980
  C       1.291863     -1.053202      3.300022
  O       1.968956     -0.054122      3.168710
  C       1.918933     -2.300914      3.973986
  O       1.405678     -2.892714      4.882236
  Cl      3.520768     -2.694633      3.342863
  C      -0.860353      0.043323      2.700060
  C      -2.209947     -0.021784      2.390396
  C      -2.883571     -1.256927      2.327429
  C      -4.328798     -1.288868      2.028060
  O      -5.106671     -2.194405      2.160815
  F      -4.778504     -0.093164      1.545708
  C      -6.902297     -4.533195      4.095743
  C      -7.126800     -4.658316      5.470497
  C      -8.232650     -4.062214      6.082553
  C      -8.455150     -4.175773      7.545679
  O      -9.441507     -3.769134      8.129449
  C      -7.303147     -4.764774      8.388626
  O      -6.205561     -4.284738      8.441900
  Cl     -7.802370     -6.159054      9.357170
  C      -9.156193     -3.342754      5.307538
  C      -8.945515     -3.215967      3.944460
  C      -7.830571     -3.803402      3.314157
  C      -7.720436     -3.532598      1.858269
  O      -8.318726     -2.707553      1.236922
  F      -6.853740     -4.375646      1.203097
  C      -2.596187     -4.890090      6.612755
  C      -1.784368     -3.756015      6.699376
  C      -1.456620     -3.196560      7.938144
  C      -0.646685     -1.951697      8.041242
  O      -0.025355     -1.625351      9.030199
  C      -0.738843     -0.969214      6.835461
  O      -1.709483     -0.852749      6.141367
  Cl      0.688575      0.059662      6.670483
  C      -1.892843     -3.811113      9.121877
  C      -2.698176     -4.938096      9.050634
  C      -3.078995     -5.480991      7.809345
  C      -4.072899     -6.575912      7.768212
  O      -4.690495     -6.996437      6.827561
  F      -4.284798     -7.120735      9.003447
  H      -0.262073     -3.304498      3.048279
  H      -0.345080      1.000792      2.772536
  H      -2.769138      0.894033      2.206238
  H      -6.399731     -5.226884      6.050369
  H     -10.018763     -2.882934      5.789916
  H      -9.638346     -2.643348      3.327848
  H      -1.407988     -3.320352      5.775139
  H      -1.618887     -3.378008     10.083765
  H      -3.081091     -5.390502      9.963607
  N      -4.230049     -2.978253      5.000607
  H      -4.301142     -2.219719      5.687949
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.224548100914
  N      -2.760279     -3.742315      2.552600
  C      -2.381239     -4.633338      1.443551
  C      -2.274342     -6.053595      1.967928
  N      -3.432011     -6.336033      2.855416
  C      -4.650261     -6.702252      2.086037
  C      -5.868859     -6.431124      2.941186
  N      -5.709730     -5.109961      3.571420
  Mo     -3.944822     -4.358710      3.999078
  N      -2.919345     -5.390142      5.325629
  C      -2.303720     -6.683560      4.988223
  C      -3.107241     -7.347469      3.892314
  H      -2.270517     -7.337923      5.870843
  H      -1.256107     -6.506243      4.684275
  H      -4.050155     -7.712206      4.318166
  H      -2.567432     -8.200854      3.450647
  H      -6.773684     -6.446697      2.318314
  H      -6.004224     -7.191605      3.730445
  H      -4.687680     -6.062866      1.193766
  H      -4.603114     -7.754349      1.760656
  H      -1.416442     -4.316613      1.019589
  H      -3.130066     -4.547287      0.637139
  H      -1.361761     -6.145141      2.571416
  H      -2.222064     -6.789369      1.148890
  C      -2.165570     -2.455460      2.566086
  C      -0.799925     -2.376130      2.856184
  C      -0.150136     -1.141943      2.946049
  C       1.291798     -1.053399      3.299996
  O       1.969008     -0.054440      3.168429
  C       1.918747     -2.301096      3.974180
  O       1.405214     -2.893008      4.882195
  Cl      3.520887     -2.694586      3.343682
  C      -0.860427      0.043270      2.700300
  C      -2.210026     -0.021795      2.390648
  C      -2.883672     -1.256915      2.327512
  C      -4.328905     -1.288772      2.028103
  O      -5.106784     -2.194334      2.160645
  F      -4.778581     -0.092964      1.545988
  C      -6.902286     -4.533188      4.095734
  C      -7.126782     -4.658237      5.470493
  C      -8.232574     -4.062042      6.082558
  C      -8.455022     -4.175537      7.545697
  O      -9.441335     -3.768859      8.129505
  C      -7.303004     -4.764632      8.388577
  O      -6.205411     -4.284627      8.441890
  Cl     -7.802247     -6.159024      9.356975
  C      -9.156070     -3.342528      5.307542
  C      -8.945418     -3.215821      3.944449
  C      -7.830544     -3.803371      3.314141
  C      -7.720478     -3.532765      1.858213
  O      -8.318772     -2.707792      1.236772
  F      -6.853819     -4.375925      1.203131
  C      -2.596104     -4.890120      6.612737
  C      -1.784350     -3.756005      6.699398
  C      -1.456724     -3.196528      7.938194
  C      -0.646966     -1.951559      8.041319
  O      -0.025831     -1.625009      9.030332
  C      -0.739094     -0.969161      6.835470
  O      -1.709796     -0.852583      6.141478
  Cl      0.688453      0.059517      6.670261
  C      -1.892947     -3.811122      9.121903
  C      -2.698188     -4.938170      9.050618
  C      -3.078920     -5.481061      7.809302
  C      -4.072787     -6.576023      7.768112
  O      -4.690440     -6.996459      6.827464
  F      -4.284571     -7.120987      9.003307
  H      -0.262190     -3.304595      3.048094
  H      -0.345152      1.000728      2.772897
  H      -2.769223      0.894043      2.206612
  H      -6.399720     -5.226819      6.050364
  H     -10.018592     -2.882621      5.789920
  H      -9.638227     -2.643189      3.327827
  H      -1.407936     -3.320294      5.775196
  H      -1.619074     -3.377983     10.083798
  H      -3.081111     -5.390614      9.963568
  N      -4.229661     -2.978090      5.000428
  H      -4.300128     -2.219235      5.687478
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.224548300779
  N      -2.760472     -3.742312      2.552515
  C      -2.381360     -4.633319      1.443503
  C      -2.274355     -6.053549      1.967900
  N      -3.432004     -6.336042      2.855404
  C      -4.650243     -6.702291      2.086008
  C      -5.868852     -6.431219      2.941176
  N      -5.709795     -5.110053      3.571426
  Mo     -3.944872     -4.358769      3.999108
  N      -2.919305     -5.390164      5.325610
  C      -2.303690     -6.683581      4.988196
  C      -3.107166     -7.347500      3.892268
  H      -2.270517     -7.337955      5.870814
  H      -1.256063     -6.506275      4.684294
  H      -4.050052     -7.712375      4.318062
  H      -2.567249     -8.200803      3.450572
  H      -6.773715     -6.446845      2.318359
  H      -6.004132     -7.191720      3.730432
  H      -4.687685     -6.062873      1.193761
  H      -4.603032     -7.754373      1.760596
  H      -1.416580     -4.316530      1.019546
  H      -3.130186     -4.547327      0.637083
  H      -1.361769     -6.145033      2.571390
  H      -2.222052     -6.789324      1.148864
  C      -2.165700     -2.455491      2.566140
  C      -0.800049     -2.376256      2.856211
  C      -0.150182     -1.142111      2.946156
  C       1.291817     -1.053684      3.299869
  O       1.969154     -0.054873      3.167871
  C       1.918684     -2.301321      3.974332
  O       1.404813     -2.893367      4.882060
  Cl      3.521230     -2.694466      3.344604
  C      -0.860426      0.043160      2.700571
  C      -2.210049     -0.021815      2.390986
  C      -2.883751     -1.256890      2.327706
  C      -4.329018     -1.288606      2.028304
  O      -5.106944     -2.194147      2.160614
  F      -4.778601     -0.092629      1.546497
  C      -6.902350     -4.533247      4.095690
  C      -7.126808     -4.658223      5.470462
  C      -8.232562     -4.061975      6.082535
  C      -8.454913     -4.175369      7.545697
  O      -9.441214     -3.768728      8.129549
  C      -7.302822     -4.764407      8.388527
  O      -6.205272     -4.284318      8.441829
  Cl     -7.801926     -6.158925      9.356859
  C      -9.156052     -3.342453      5.307520
  C      -8.945426     -3.215801      3.944415
  C      -7.830589     -3.803409      3.314101
  C      -7.720557     -3.532900      1.858154
  O      -8.318867     -2.707980      1.236662
  F      -6.853862     -4.376079      1.203136
  C      -2.596066     -4.890127      6.612721
  C      -1.784379     -3.755966      6.699389
  C      -1.456825     -3.196458      7.938193
  C      -0.647213     -1.951391      8.041271
  O      -0.026188     -1.624638      9.030283
  C      -0.739426     -0.969076      6.835351
  O      -1.710276     -0.852353      6.141589
  Cl      0.688253      0.059349      6.669744
  C      -1.892993     -3.811089      9.121897
  C      -2.698134     -4.938207      9.050605
  C      -3.078831     -5.481107      7.809285
  C      -4.072638     -6.576126      7.768081
  O      -4.690363     -6.996489      6.827452
  F      -4.284264     -7.121223      9.003243
  H      -0.262355     -3.304757      3.048053
  H      -0.345113      1.000593      2.773237
  H      -2.769231      0.894061      2.207099
  H      -6.399735     -5.226825      6.050302
  H     -10.018554     -2.882502      5.789890
  H      -9.638222     -2.643158      3.327790
  H      -1.407983     -3.320217      5.775197
  H      -1.619160     -3.377918     10.083790
  H      -3.081024     -5.390692      9.963549
  N      -4.229337     -2.977931      5.000296
  H      -4.299065     -2.218720      5.687031
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.224548210400
  N      -2.760585     -3.742282      2.552551
  C      -2.381341     -4.633277      1.443589
  C      -2.274305     -6.053494      1.967989
  N      -3.431995     -6.336019      2.855427
  C      -4.650177     -6.702262      2.085941
  C      -5.868860     -6.431240      2.941028
  N      -5.709848     -5.110132      3.571410
  Mo     -3.944960     -4.358800      3.999172
  N      -2.919349     -5.390183      5.325629
  C      -2.303777     -6.683624      4.988252
  C      -3.107221     -7.347503      3.892284
  H      -2.270683     -7.338005      5.870868
  H      -1.256119     -6.506378      4.684421
  H      -4.050140     -7.712372      4.318011
  H      -2.567298     -8.200810      3.450600
  H      -6.773679     -6.446778      2.318148
  H      -6.004233     -7.191815      3.730199
  H      -4.687588     -6.062816      1.193711
  H      -4.602909     -7.754330      1.760495
  H      -1.416535     -4.316464      1.019704
  H      -3.130080     -4.547291      0.637086
  H      -1.361754     -6.144950      2.571536
  H      -2.221946     -6.789263      1.148951
  C      -2.165740     -2.455484      2.566276
  C      -0.800065     -2.376345      2.856245
  C      -0.150123     -1.142236      2.946206
  C       1.291950     -1.053884      3.299641
  O       1.969311     -0.055122      3.167403
  C       1.918875     -2.301502      3.974120
  O       1.404950     -2.893635      4.881755
  Cl      3.521544     -2.694452      3.344552
  C      -0.860337      0.043082      2.700788
  C      -2.210001     -0.021796      2.391352
  C      -2.883762     -1.256834      2.328006
  C      -4.329075     -1.288430      2.028691
  O      -5.107055     -2.193929      2.160872
  F      -4.778589     -0.092313      1.547135
  C      -6.902427     -4.533341      4.095633
  C      -7.126855     -4.658279      5.470414
  C      -8.232628     -4.062056      6.082473
  C      -8.454931     -4.175386      7.545650
  O      -9.441252     -3.768798      8.129506
  C      -7.302783     -4.764293      8.388491
  O      -6.205260     -4.284140      8.441706
  Cl     -7.801781     -6.158760      9.356978
  C      -9.156156     -3.342597      5.307444
  C      -8.945533     -3.215957      3.944336
  C      -7.830666     -3.803526      3.314033
  C      -7.720597     -3.532962      1.858099
  O      -8.318956     -2.708077      1.236611
  F      -6.853763     -4.376013      1.203098
  C      -2.596092     -4.890110      6.612730
  C      -1.784432     -3.755925      6.699359
  C      -1.456878     -3.196375      7.938144
  C      -0.647301     -1.951274      8.041125
  O      -0.026223     -1.624441      9.030071
  C      -0.739656     -0.969010      6.835157
  O      -1.710626     -0.852258      6.141567
  Cl      0.688062      0.059291      6.669237
  C      -1.892991     -3.810992      9.121871
  C      -2.698095     -4.938137      9.050617
  C      -3.078808     -5.481078      7.809321
  C      -4.072573     -6.576134      7.768162
  O      -4.690318     -6.996512      6.827557
  F      -4.284121     -7.121242      9.003329
  H      -0.262408     -3.304879      3.048003
  H      -0.344972      1.000486      2.773456
  H      -2.769162      0.894122      2.207616
  H      -6.399757     -5.226872      6.050229
  H     -10.018687     -2.882676      5.789794
  H      -9.638342     -2.643338      3.327701
  H      -1.408073     -3.320191      5.775147
  H      -1.619152     -3.377792     10.083749
  H      -3.080952     -5.390618      9.963578
  N      -4.229259     -2.977884      5.000319
  H      -4.298604     -2.218518      5.686924
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.224548246993
  N      -2.760743     -3.742251      2.552549
  C      -2.381335     -4.633234      1.443645
  C      -2.274267     -6.053442      1.968052
  N      -3.432001     -6.335996      2.855417
  C      -4.650115     -6.702242      2.085832
  C      -5.868896     -6.431273      2.940806
  N      -5.709924     -5.110243      3.571361
  Mo     -3.945107     -4.358825      3.999184
  N      -2.919405     -5.390164      5.325585
  C      -2.303881     -6.683638      4.988275
  C      -3.107316     -7.347487      3.892291
  H      -2.270844     -7.338007      5.870901
  H      -1.256197     -6.506458      4.684490
  H      -4.050282     -7.712276      4.317985
  H      -2.567444     -8.200844      3.450641
  H      -6.773634     -6.446674      2.317807
  H      -6.004433     -7.191940      3.729861
  H      -4.687488     -6.062786      1.193608
  H      -4.602789     -7.754303      1.760365
  H      -1.416500     -4.316396      1.019840
  H      -3.129965     -4.547259      0.637037
  H      -1.361753     -6.144865      2.571659
  H      -2.221843     -6.789213      1.149019
  C      -2.165791     -2.455486      2.566385
  C      -0.800096     -2.376480      2.856286
  C      -0.150058     -1.142421      2.946289
  C       1.292063     -1.054156      3.299567
  O       1.969494     -0.055488      3.166994
  C       1.918907     -2.301699      3.974294
  O       1.404656     -2.893937      4.881675
  Cl      3.521922     -2.694361      3.345447
  C      -0.860213      0.042956      2.701004
  C      -2.209911     -0.021787      2.391681
  C      -2.883762     -1.256772      2.328279
  C      -4.329115     -1.288222      2.029081
  O      -5.107189     -2.193635      2.161217
  F      -4.778528     -0.091986      1.547687
  C      -6.902529     -4.533484      4.095574
  C      -7.126889     -4.658385      5.470373
  C      -8.232674     -4.062192      6.082436
  C      -8.454894     -4.175438      7.545631
  O      -9.441226     -3.768898      8.129506
  C      -7.302665     -4.764158      8.388481
  O      -6.205171     -4.283925      8.441552
  Cl     -7.801510     -6.158515      9.357217
  C      -9.156278     -3.342833      5.307406
  C      -8.945698     -3.216213      3.944290
  C      -7.830793     -3.803709      3.313977
  C      -7.720693     -3.533023      1.858067
  O      -8.319187     -2.708213      1.236607
  F      -6.853616     -4.375814      1.203054
  C      -2.596108     -4.890037      6.612661
  C      -1.784436     -3.755855      6.699225
  C      -1.456824     -3.196269      7.937975
  C      -0.647214     -1.951176      8.040845
  O      -0.025951     -1.624369      9.029677
  C      -0.739806     -0.968883      6.834899
  O      -1.710926     -0.852116      6.141521
  Cl      0.687886      0.059394      6.668701
  C      -1.892882     -3.810844      9.121742
  C      -2.697998     -4.937985      9.050552
  C      -3.078775     -5.480965      7.809293
  C      -4.072517     -6.576028      7.768213
  O      -4.690300     -6.996433      6.827643
  F      -4.283991     -7.121129      9.003390
  H      -0.262500     -3.305067      3.047961
  H      -0.344775      1.000319      2.773687
  H      -2.769014      0.894192      2.208084
  H      -6.399751     -5.226963      6.050152
  H     -10.018834     -2.882953      5.789751
  H      -9.638547     -2.643637      3.327662
  H      -1.408111     -3.320177      5.774971
  H      -1.618998     -3.377625     10.083599
  H      -3.080817     -5.390441      9.963541
  N      -4.229299     -2.977894      5.000348
  H      -4.298412     -2.218480      5.686923
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.224548449435
  N      -2.760817     -3.742220      2.552589
  C      -2.381266     -4.633202      1.443737
  C      -2.274209     -6.053411      1.968149
  N      -3.432005     -6.335971      2.855421
  C      -4.650055     -6.702206      2.085737
  C      -5.868928     -6.431275      2.940593
  N      -5.709973     -5.110324      3.571311
  Mo     -3.945230     -4.358835      3.999186
  N      -2.919474     -5.390143      5.325566
  C      -2.304001     -6.683653      4.988326
  C      -3.107438     -7.347466      3.892322
  H      -2.271025     -7.338011      5.870960
  H      -1.256295     -6.506537      4.684578
  H      -4.050458     -7.712134      4.318003
  H      -2.567649     -8.200895      3.450711
  H      -6.773570     -6.446541      2.317450
  H      -6.004646     -7.192024      3.729537
  H      -4.687368     -6.062743      1.193515
  H      -4.602697     -7.754261      1.760253
  H      -1.416400     -4.316354      1.020007
  H      -3.129799     -4.547239      0.637037
  H      -1.361738     -6.144820      2.571823
  H      -2.221718     -6.789187      1.149125
  C      -2.165812     -2.455475      2.566483
  C      -0.800081     -2.376549      2.856247
  C      -0.149989     -1.142519      2.946276
  C       1.292176     -1.054290      3.299415
  O       1.969632     -0.055673      3.166593
  C       1.918992     -2.301766      3.974311
  O       1.404524     -2.894114      4.881505
  Cl      3.522251     -2.694179      3.345986
  C      -0.860132      0.042895      2.701144
  C      -2.209866     -0.021762      2.391972
  C      -2.883775     -1.256717      2.328562
  C      -4.329150     -1.288081      2.029518
  O      -5.107286     -2.193438      2.161690
  F      -4.778544     -0.091791      1.548216
  C      -6.902600     -4.533594      4.095519
  C      -7.126922     -4.658467      5.470332
  C      -8.232735     -4.062317      6.082387
  C      -8.454938     -4.175517      7.545586
  O      -9.441294     -3.769005      8.129444
  C      -7.302669     -4.764092      8.388477
  O      -6.205174     -4.283841      8.441418
  Cl     -7.801456     -6.158277      9.357477
  C      -9.156411     -3.343069      5.307339
  C      -8.945856     -3.216467      3.944220
  C      -7.830900     -3.803880      3.313910
  C      -7.720760     -3.533075      1.858023
  O      -8.319411     -2.708363      1.236582
  F      -6.853413     -4.375581      1.203005
  C      -2.596134     -4.889973      6.612615
  C      -1.784413     -3.755821      6.699113
  C      -1.456730     -3.196207      7.937829
  C      -0.647024     -1.951171      8.040609
  O      -0.025590     -1.624430      9.029354
  C      -0.739743     -0.968871      6.834674
  O      -1.710923     -0.852145      6.141377
  Cl      0.687906      0.059446      6.668361
  C      -1.892790     -3.810706      9.121635
  C      -2.697960     -4.937813      9.050509
  C      -3.078791     -5.480836      7.809284
  C      -4.072525     -6.575890      7.768281
  O      -4.690329     -6.996342      6.827743
  F      -4.283970     -7.120954      9.003476
  H      -0.262495     -3.305170      3.047779
  H      -0.344650      1.000233      2.773833
  H      -2.768939      0.894260      2.208508
  H      -6.399747     -5.227000      6.050108
  H     -10.018997     -2.883239      5.789675
  H      -9.638750     -2.643949      3.327589
  H      -1.408098     -3.320214      5.774820
  H      -1.618860     -3.377470     10.083472
  H      -3.080775     -5.390218      9.963526
  N      -4.229377     -2.977956      5.000432
  H      -4.298447     -2.218621      5.687102
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.224547953278
  N      -2.760804     -3.742172      2.552729
  C      -2.381127     -4.633158      1.443915
  C      -2.274119     -6.053381      1.968320
  N      -3.432005     -6.335942      2.855458
  C      -4.649983     -6.702139      2.085646
  C      -5.868956     -6.431226      2.940362
  N      -5.709996     -5.110366      3.571255
  Mo     -3.945321     -4.358844      3.999231
  N      -2.919572     -5.390153      5.325618
  C      -2.304156     -6.683704      4.988431
  C      -3.107595     -7.347453      3.892388
  H      -2.271265     -7.338068      5.871063
  H      -1.256424     -6.506649      4.684734
  H      -4.050681     -7.711974      4.318053
  H      -2.567907     -8.200965      3.450817
  H      -6.773482     -6.446345      2.317045
  H      -6.004884     -7.192056      3.729190
  H      -4.687191     -6.062665      1.193427
  H      -4.602617     -7.754189      1.760143
  H      -1.416229     -4.316306      1.020266
  H      -3.129580     -4.547204      0.637141
  H      -1.361705     -6.144796      2.572079
  H      -2.221540     -6.789150      1.149296
  C      -2.165783     -2.455440      2.566643
  C      -0.799999     -2.376558      2.856197
  C      -0.149872     -1.142551      2.946223
  C       1.292342     -1.054349      3.299184
  O       1.969773     -0.055722      3.166326
  C       1.919226     -2.301855      3.973944
  O       1.404884     -2.894231      4.881198
  Cl      3.522359     -2.694292      3.345374
  C      -0.860031      0.042896      2.701288
  C      -2.209811     -0.021707      2.392321
  C      -2.883762     -1.256646      2.328932
  C      -4.329151     -1.287952      2.030055
  O      -5.107322     -2.193277      2.162286
  F      -4.778572     -0.091643      1.548816
  C      -6.902645     -4.533662      4.095451
  C      -7.126974     -4.658562      5.470263
  C      -8.232843     -4.062500      6.082305
  C      -8.455115     -4.175745      7.545492
  O      -9.441530     -3.769296      8.129294
  C      -7.302846     -4.764236      8.388445
  O      -6.205342     -4.283987      8.441333
  Cl     -7.801635     -6.158286      9.357604
  C      -9.156575     -3.343345      5.307236
  C      -8.946002     -3.216704      3.944126
  C      -7.830978     -3.804000      3.313829
  C      -7.720765     -3.533041      1.857978
  O      -8.319555     -2.708407      1.236564
  F      -6.853145     -4.375249      1.202946
  C      -2.596166     -4.889934      6.612628
  C      -1.784386     -3.755816      6.699023
  C      -1.456644     -3.196121      7.937684
  C      -0.646836     -1.951145      8.040349
  O      -0.025269     -1.624440      9.029023
  C      -0.739621     -0.968885      6.834391
  O      -1.710811     -0.852245      6.141097
  Cl      0.687987      0.059488      6.668019
  C      -1.892734     -3.810487      9.121547
  C      -2.697970     -4.937552      9.050527
  C      -3.078838     -5.480673      7.809356
  C      -4.072560     -6.575720      7.768468
  O      -4.690324     -6.996317      6.827964
  F      -4.284057     -7.120637      9.003718
  H      -0.262389     -3.305202      3.047540
  H      -0.344514      1.000217      2.773967
  H      -2.768874      0.894350      2.208996
  H      -6.399767     -5.227038      6.050052
  H     -10.019212     -2.883598      5.789562
  H      -9.638931     -2.644232      3.327493
  H      -1.408079     -3.320305      5.774680
  H      -1.618773     -3.377191     10.083346
  H      -3.080801     -5.389854      9.963588
  N      -4.229483     -2.978058      5.000595
  H      -4.298643     -2.218868      5.687414
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.224548127000
  N      -2.760812     -3.742180      2.552720
  C      -2.381129     -4.633165      1.443900
  C      -2.274129     -6.053397      1.968297
  N      -3.432025     -6.335957      2.855416
  C      -4.649999     -6.702157      2.085596
  C      -5.868991     -6.431237      2.940286
  N      -5.710013     -5.110400      3.571222
  Mo     -3.945359     -4.358860      3.999186
  N      -2.919574     -5.390143      5.325580
  C      -2.304167     -6.683703      4.988391
  C      -3.107643     -7.347450      3.892371
  H      -2.271265     -7.338065      5.871024
  H      -1.256443     -6.506644      4.684667
  H      -4.050740     -7.711889      4.318085
  H      -2.568019     -8.201011      3.450818
  H      -6.773480     -6.446324      2.316913
  H      -6.004975     -7.192082      3.729089
  H      -4.687181     -6.062700      1.193365
  H      -4.602646     -7.754214      1.760108
  H      -1.416240     -4.316299      1.020246
  H      -3.129597     -4.547229      0.637138
  H      -1.361718     -6.144817      2.572058
  H      -2.221535     -6.789164      1.149270
  C      -2.165799     -2.455451      2.566630
  C      -0.800012     -2.376564      2.856190
  C      -0.149894     -1.142561      2.946263
  C       1.292296     -1.054369      3.299329
  O       1.969775     -0.055781      3.166430
  C       1.919060     -2.301841      3.974261
  O       1.404575     -2.894150      4.881485
  Cl      3.522260     -2.694355      3.345973
  C      -0.860048      0.042894      2.701334
  C      -2.209820     -0.021710      2.392343
  C      -2.883777     -1.256649      2.328942
  C      -4.329155     -1.287946      2.030078
  O      -5.107351     -2.193247      2.162401
  F      -4.778576     -0.091680      1.548738
  C      -6.902649     -4.533679      4.095434
  C      -7.126941     -4.658539      5.470255
  C      -8.232807     -4.062483      6.082310
  C      -8.455058     -4.175690      7.545503
  O      -9.441454     -3.769195      8.129308
  C      -7.302782     -4.764182      8.388448
  O      -6.205249     -4.283980      8.441255
  Cl     -7.801592     -6.158122      9.357723
  C      -9.156579     -3.343381      5.307239
  C      -8.946048     -3.216782      3.944119
  C      -7.831026     -3.804067      3.313809
  C      -7.720843     -3.533121      1.857955
  O      -8.319746     -2.708577      1.236527
  F      -6.853101     -4.375206      1.202933
  C      -2.596136     -4.889917      6.612577
  C      -1.784317     -3.755823      6.698943
  C      -1.456529     -3.196129      7.937591
  C      -0.646656     -1.951195      8.040252
  O      -0.024914     -1.624628      9.028863
  C      -0.739565     -0.968837      6.834385
  O      -1.710749     -0.852276      6.141073
  Cl      0.687908      0.059756      6.668117
  C      -1.892633     -3.810460      9.121469
  C      -2.697920     -4.937492      9.050479
  C      -3.078816     -5.480623      7.809318
  C      -4.072542     -6.575656      7.768454
  O      -4.690273     -6.996310      6.827950
  F      -4.284092     -7.120517      9.003722
  H      -0.262393     -3.305211      3.047499
  H      -0.344534      1.000214      2.774054
  H      -2.768876      0.894354      2.209023
  H      -6.399708     -5.226964      6.050062
  H     -10.019211     -2.883639      5.789579
  H      -9.639011     -2.644350      3.327487
  H      -1.408002     -3.320342      5.774591
  H      -1.618645     -3.377164     10.083260
  H      -3.080758     -5.389763      9.963552
  N      -4.229475     -2.978092      5.000574
  H      -4.298639     -2.218950      5.687442
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.224547863229
  N      -2.760841     -3.742171      2.552722
  C      -2.381189     -4.633156      1.443874
  C      -2.274151     -6.053391      1.968268
  N      -3.432035     -6.335977      2.855385
  C      -4.650016     -6.702207      2.085584
  C      -5.869009     -6.431271      2.940273
  N      -5.710024     -5.110430      3.571197
  Mo     -3.945379     -4.358889      3.999159
  N      -2.919554     -5.390137      5.325575
  C      -2.304128     -6.683686      4.988352
  C      -3.107634     -7.347445      3.892361
  H      -2.271197     -7.338055      5.870978
  H      -1.256422     -6.506587      4.684593
  H      -4.050723     -7.711837      4.318133
  H      -2.568046     -8.201033      3.450814
  H      -6.773482     -6.446384      2.316875
  H      -6.004992     -7.192103      3.729088
  H      -4.687188     -6.062780      1.193331
  H      -4.602670     -7.754275      1.760131
  H      -1.416339     -4.316246      1.020174
  H      -3.129732     -4.547267      0.637179
  H      -1.361728     -6.144793      2.572017
  H      -2.221528     -6.789150      1.149236
  C      -2.165859     -2.455442      2.566612
  C      -0.800071     -2.376524      2.856187
  C      -0.149973     -1.142518      2.946293
  C       1.292193     -1.054339      3.299472
  O       1.969734     -0.055797      3.166562
  C       1.918831     -2.301791      3.974558
  O       1.404272     -2.893956      4.881840
  Cl      3.522000     -2.694528      3.346366
  C      -0.860128      0.042939      2.701346
  C      -2.209885     -0.021697      2.392310
  C      -2.883836     -1.256639      2.328911
  C      -4.329200     -1.287935      2.030045
  O      -5.107411     -2.193213      2.162489
  F      -4.778614     -0.091736      1.548548
  C      -6.902643     -4.533674      4.095406
  C      -7.126929     -4.658473      5.470231
  C      -8.232798     -4.062419      6.082283
  C      -8.455060     -4.175589      7.545479
  O      -9.441463     -3.769079      8.129255
  C      -7.302782     -4.764075      8.388433
  O      -6.205239     -4.283887      8.441211
  Cl     -7.801597     -6.157969      9.357744
  C      -9.156592     -3.343368      5.307190
  C      -8.946077     -3.216824      3.944063
  C      -7.831057     -3.804116      3.313761
  C      -7.720907     -3.533248      1.857890
  O      -8.319915     -2.708815      1.236412
  F      -6.853047     -4.375244      1.202913
  C      -2.596089     -4.889918      6.612561
  C      -1.784213     -3.755865      6.698911
  C      -1.456364     -3.196198      7.937554
  C      -0.646380     -1.951336      8.040234
  O      -0.024476     -1.624935      9.028798
  C      -0.739364     -0.968870      6.834466
  O      -1.710512     -0.852369      6.141096
  Cl      0.687983      0.059946      6.668372
  C      -1.892501     -3.810499      9.121439
  C      -2.697864     -4.937480      9.050464
  C      -3.078792     -5.480595      7.809306
  C      -4.072522     -6.575610      7.768441
  O      -4.690180     -6.996340      6.827923
  F      -4.284185     -7.120382      9.003733
  H      -0.262433     -3.305166      3.047489
  H      -0.344630      1.000265      2.774100
  H      -2.768947      0.894358      2.208968
  H      -6.399679     -5.226826      6.050090
  H     -10.019221     -2.883626      5.789533
  H      -9.639062     -2.644435      3.327414
  H      -1.407884     -3.320392      5.774563
  H      -1.618469     -3.377221     10.083228
  H      -3.080717     -5.389723      9.963545
  N      -4.229415     -2.978108      5.000535
  H      -4.298524     -2.218966      5.687407
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.224548322020
  N      -2.760824     -3.742196      2.552746
  C      -2.381254     -4.633165      1.443839
  C      -2.274196     -6.053409      1.968203
  N      -3.432061     -6.336019      2.855329
  C      -4.650064     -6.702272      2.085563
  C      -5.869047     -6.431310      2.940273
  N      -5.710051     -5.110464      3.571178
  Mo     -3.945395     -4.358944      3.999124
  N      -2.919529     -5.390162      5.325567
  C      -2.304073     -6.683687      4.988271
  C      -3.107628     -7.347459      3.892326
  H      -2.271093     -7.338072      5.870882
  H      -1.256395     -6.506526      4.684458
  H      -4.050704     -7.711794      4.318176
  H      -2.568082     -8.201076      3.450785
  H      -6.773522     -6.446462      2.316879
  H      -6.004994     -7.192126      3.729109
  H      -4.687234     -6.062875      1.193289
  H      -4.602734     -7.754351      1.760148
  H      -1.416449     -4.316213      1.020075
  H      -3.129904     -4.547296      0.637242
  H      -1.361758     -6.144825      2.571926
  H      -2.221564     -6.789139      1.149145
  C      -2.165896     -2.455460      2.566615
  C      -0.800120     -2.376469      2.856252
  C      -0.150071     -1.142443      2.946370
  C       1.292058     -1.054256      3.299686
  O       1.969663     -0.055756      3.166784
  C       1.918578     -2.301670      3.974951
  O       1.404011     -2.893568      4.882404
  Cl      3.521632     -2.694781      3.346712
  C      -0.860238      0.042996      2.701337
  C      -2.209970     -0.021717      2.392215
  C      -2.883883     -1.256679      2.328836
  C      -4.329234     -1.288015      2.029935
  O      -5.107452     -2.193261      2.162624
  F      -4.778632     -0.091954      1.548115
  C      -6.902632     -4.533643      4.095379
  C      -7.126903     -4.658354      5.470208
  C      -8.232761     -4.062280      6.082261
  C      -8.455012     -4.175383      7.545468
  O      -9.441385     -3.768787      8.129231
  C      -7.302761     -4.763950      8.388409
  O      -6.205171     -4.283854      8.441120
  Cl     -7.801663     -6.157755      9.357777
  C      -9.156565     -3.343256      5.307151
  C      -8.946068     -3.216784      3.944014
  C      -7.831074     -3.804122      3.313717
  C      -7.720968     -3.533356      1.857826
  O      -8.320062     -2.709023      1.236294
  F      -6.853030     -4.375306      1.202897
  C      -2.596033     -4.889966      6.612546
  C      -1.784134     -3.755930      6.698877
  C      -1.456221     -3.196293      7.937516
  C      -0.646148     -1.951486      8.040212
  O      -0.023953     -1.625327      9.028670
  C      -0.739360     -0.968840      6.834605
  O      -1.710478     -0.852497      6.141168
  Cl      0.687710      0.060420      6.668748
  C      -1.892350     -3.810590      9.121407
  C      -2.697771     -4.937534      9.050451
  C      -3.078737     -5.480633      7.809295
  C      -4.072439     -6.575661      7.768424
  O      -4.689962     -6.996534      6.827884
  F      -4.284257     -7.120299      9.003757
  H      -0.262448     -3.305086      3.047597
  H      -0.344777      1.000339      2.774110
  H      -2.769062      0.894307      2.208799
  H      -6.399644     -5.226633      6.050128
  H     -10.019179     -2.883493      5.789499
  H      -9.639059     -2.644423      3.327345
  H      -1.407817     -3.320435      5.774538
  H      -1.618267     -3.377333     10.083191
  H      -3.080619     -5.389761      9.963542
  N      -4.229228     -2.978134      5.000493
  H      -4.298105     -2.218962      5.687355
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.224548260300
  N      -2.760916     -3.742168      2.552747
  C      -2.381448     -4.633118      1.443769
  C      -2.274262     -6.053354      1.968117
  N      -3.432058     -6.336051      2.855303
  C      -4.650089     -6.702381      2.085608
  C      -5.869044     -6.431414      2.940369
  N      -5.710080     -5.110519      3.571181
  Mo     -3.945410     -4.359003      3.999132
  N      -2.919473     -5.390170      5.325582
  C      -2.303936     -6.683641      4.988198
  C      -3.107502     -7.347460      3.892294
  H      -2.270874     -7.338047      5.870791
  H      -1.256292     -6.506378      4.684334
  H      -4.050534     -7.711844      4.318199
  H      -2.567919     -8.201045      3.450736
  H      -6.773560     -6.446671      2.317037
  H      -6.004873     -7.192187      3.729268
  H      -4.687311     -6.063031      1.193304
  H      -4.602739     -7.754476      1.760250
  H      -1.416721     -4.316089      1.019894
  H      -3.130243     -4.547299      0.637303
  H      -1.361783     -6.144726      2.571786
  H      -2.221613     -6.789057      1.149034
  C      -2.166006     -2.455432      2.566609
  C      -0.800259     -2.376393      2.856375
  C      -0.150233     -1.142355      2.946483
  C       1.291851     -1.054181      3.299952
  O       1.969499     -0.055691      3.167196
  C       1.918301     -2.301628      3.975215
  O       1.403792     -2.893358      4.882806
  Cl      3.521213     -2.695027      3.346756
  C      -0.860375      0.043069      2.701302
  C      -2.210073     -0.021698      2.392036
  C      -2.883969     -1.256668      2.328677
  C      -4.329320     -1.288008      2.029713
  O      -5.107579     -2.193174      2.162692
  F      -4.778626     -0.092084      1.547493
  C      -6.902644     -4.533642      4.095346
  C      -7.126932     -4.658260      5.470176
  C      -8.232773     -4.062132      6.082202
  C      -8.455014     -4.175142      7.545421
  O      -9.441386     -3.768516      8.129160
  C      -7.302746     -4.763681      8.388371
  O      -6.205157     -4.283578      8.441019
  Cl     -7.801626     -6.157435      9.357816
  C      -9.156557     -3.343120      5.307053
  C      -8.946053     -3.216736      3.943907
  C      -7.831078     -3.804145      3.313646
  C      -7.720989     -3.533542      1.857724
  O      -8.320124     -2.709315      1.236089
  F      -6.852983     -4.375507      1.202901
  C      -2.595973     -4.890008      6.612570
  C      -1.784039     -3.756003      6.698924
  C      -1.456066     -3.196435      7.937581
  C      -0.645872     -1.951702      8.040325
  O      -0.023507     -1.625745      9.028737
  C      -0.739178     -0.968896      6.834843
  O      -1.710274     -0.852565      6.141371
  Cl      0.687778      0.060555      6.669165
  C      -1.892203     -3.810761      9.121455
  C      -2.697691     -4.937657      9.050473
  C      -3.078693     -5.480695      7.809302
  C      -4.072380     -6.575720      7.768372
  O      -4.689761     -6.996688      6.827787
  F      -4.284381     -7.120258      9.003726
  H      -0.262593     -3.304990      3.047848
  H      -0.344932      1.000420      2.774072
  H      -2.769177      0.894298      2.208503
  H      -6.399685     -5.226493      6.050158
  H     -10.019156     -2.883313      5.789385
  H      -9.639025     -2.644394      3.327200
  H      -1.407721     -3.320466      5.774609
  H      -1.618062     -3.377563     10.083249
  H      -3.080543     -5.389894      9.963555
  N      -4.229098     -2.978146      5.000457
  H      -4.297747     -2.218884      5.687243
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.224548397757
  N      -2.761036     -3.742100      2.552821
  C      -2.381721     -4.633003      1.443725
  C      -2.274344     -6.053227      1.968022
  N      -3.432049     -6.336073      2.855282
  C      -4.650107     -6.702506      2.085667
  C      -5.869032     -6.431548      2.940494
  N      -5.710135     -5.110594      3.571198
  Mo     -3.945431     -4.359106      3.999204
  N      -2.919390     -5.390217      5.325641
  C      -2.303742     -6.683600      4.988107
  C      -3.107317     -7.347462      3.892243
  H      -2.270575     -7.338055      5.870661
  H      -1.256141     -6.506199      4.684186
  H      -4.050289     -7.711936      4.318201
  H      -2.567665     -8.200985      3.450649
  H      -6.773623     -6.446942      2.317273
  H      -6.004681     -7.192283      3.729463
  H      -4.687414     -6.063203      1.193334
  H      -4.602705     -7.754616      1.760374
  H      -1.417098     -4.315866      1.019694
  H      -3.130708     -4.547217      0.637438
  H      -1.361819     -6.144552      2.571626
  H      -2.221669     -6.788868      1.148882
  C      -2.166139     -2.455367      2.566696
  C      -0.800445     -2.376257      2.856659
  C      -0.150440     -1.142195      2.946649
  C       1.291587     -1.054046      3.300286
  O       1.969292     -0.055554      3.167798
  C       1.917983     -2.301541      3.975475
  O       1.403870     -2.892696      4.883653
  Cl      3.520279     -2.695900      3.345917
  C      -0.860531      0.043191      2.701156
  C      -2.210186     -0.021659      2.391693
  C      -2.884055     -1.256639      2.328462
  C      -4.329431     -1.287999      2.029448
  O      -5.107794     -2.192948      2.163203
  F      -4.778518     -0.092401      1.546268
  C      -6.902685     -4.533652      4.095283
  C      -7.127024     -4.658140      5.470112
  C      -8.232863     -4.061956      6.082079
  C      -8.455098     -4.174844      7.545316
  O      -9.441497     -3.768210      8.129000
  C      -7.302806     -4.763295      8.388304
  O      -6.205200     -4.283215      8.440774
  Cl     -7.801675     -6.156866      9.358035
  C      -9.156613     -3.342970      5.306862
  C      -8.946058     -3.216685      3.943713
  C      -7.831083     -3.804171      3.313524
  C      -7.720966     -3.533712      1.857579
  O      -8.320139     -2.709606      1.235821
  F      -6.852819     -4.375650      1.202891
  C      -2.595882     -4.890119      6.612642
  C      -1.783898     -3.756156      6.699021
  C      -1.455838     -3.196672      7.937695
  C      -0.645441     -1.952053      8.040466
  O      -0.022666     -1.626478      9.028730
  C      -0.739072     -0.968962      6.835200
  O      -1.710131     -0.852835      6.141641
  Cl      0.687489      0.061081      6.669898
  C      -1.891992     -3.811020      9.121551
  C      -2.697583     -4.937840      9.050539
  C      -3.078634     -5.480818      7.809359
  C      -4.072250     -6.575871      7.768348
  O      -4.689297     -6.997115      6.827675
  F      -4.284635     -7.120145      9.003768
  H      -0.262798     -3.304818      3.048379
  H      -0.345098      1.000555      2.773830
  H      -2.769310      0.894277      2.207915
  H      -6.399798     -5.226306      6.050187
  H     -10.019217     -2.883124      5.789147
  H      -9.638983     -2.644358      3.326939
  H      -1.407588     -3.320552      5.774735
  H      -1.617766     -3.377897     10.083356
  H      -3.080449     -5.390074      9.963617
  N      -4.228858     -2.978222      5.000540
  H      -4.297062     -2.218845      5.687258
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.224548234009
  N      -2.761107     -3.742067      2.552834
  C      -2.381906     -4.632923      1.443662
  C      -2.274408     -6.053137      1.967922
  N      -3.432022     -6.336068      2.855283
  C      -4.650115     -6.702561      2.085746
  C      -5.868997     -6.431643      2.940660
  N      -5.710179     -5.110624      3.571248
  Mo     -3.945435     -4.359142      3.999248
  N      -2.919342     -5.390238      5.325654
  C      -2.303590     -6.683550      4.988039
  C      -3.107128     -7.347464      3.892187
  H      -2.270317     -7.338028      5.870573
  H      -1.256016     -6.506047      4.684081
  H      -4.050039     -7.712104      4.318132
  H      -2.567355     -8.200884      3.450541
  H      -6.773678     -6.447162      2.317573
  H      -6.004462     -7.192346      3.729692
  H      -4.687527     -6.063261      1.193418
  H      -4.602668     -7.754670      1.760463
  H      -1.417333     -4.315752      1.019538
  H      -3.130975     -4.547115      0.637454
  H      -1.361836     -6.144440      2.571457
  H      -2.221773     -6.788746      1.148749
  C      -2.166196     -2.455336      2.566723
  C      -0.800563     -2.376170      2.856890
  C      -0.150593     -1.142073      2.946748
  C       1.291372     -1.053885      3.300563
  O       1.969025     -0.055299      3.168442
  C       1.917840     -2.301454      3.975499
  O       1.404068     -2.892399      4.883993
  Cl      3.519761     -2.696203      3.345103
  C      -0.860652      0.043254      2.700929
  C      -2.210263     -0.021658      2.391258
  C      -2.884090     -1.256662      2.328172
  C      -4.329490     -1.288096      2.029123
  O      -5.107946     -2.192833      2.163695
  F      -4.778381     -0.092853      1.544922
  C      -6.902728     -4.533669      4.095286
  C      -7.127103     -4.658106      5.470111
  C      -8.232902     -4.061817      6.082043
  C      -8.455104     -4.174617      7.545296
  O      -9.441503     -3.767981      8.128978
  C      -7.302782     -4.762988      8.388303
  O      -6.205182     -4.282897      8.440678
  Cl     -7.801612     -6.156485      9.358198
  C      -9.156592     -3.342783      5.306795
  C      -8.946005     -3.216557      3.943644
  C      -7.831051     -3.804134      3.313501
  C      -7.720879     -3.533746      1.857547
  O      -8.319963     -2.709631      1.235720
  F      -6.852748     -4.375782      1.202942
  C      -2.595870     -4.890204      6.612689
  C      -1.783868     -3.756257      6.699145
  C      -1.455815     -3.196843      7.937855
  C      -0.645339     -1.952269      8.040686
  O      -0.022457     -1.626858      9.028927
  C      -0.739049     -0.969028      6.835515
  O      -1.710086     -0.852929      6.141916
  Cl      0.687390      0.061173      6.670420
  C      -1.892000     -3.811248      9.121666
  C      -2.697625     -4.938036      9.050578
  C      -3.078665     -5.480952      7.809370
  C      -4.072213     -6.576034      7.768250
  O      -4.689080     -6.997372      6.827505
  F      -4.284787     -7.120260      9.003666
  H      -0.262946     -3.304696      3.048868
  H      -0.345233      1.000634      2.773490
  H      -2.769400      0.894221      2.207232
  H      -6.399924     -5.226319      6.050196
  H     -10.019175     -2.882857      5.789045
  H      -9.638869     -2.644196      3.326835
  H      -1.407543     -3.320603      5.774891
  H      -1.617768     -3.378190     10.083497
  H      -3.080514     -5.390307      9.963629
  N      -4.228664     -2.978305      5.000693
  H      -4.296540     -2.218948      5.687465
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.224528087663
  N      -2.759827     -3.743115      2.548328
  C      -2.382043     -4.635458      1.440167
  C      -2.275087     -6.055120      1.966070
  N      -3.431570     -6.335838      2.855659
  C      -4.650940     -6.702204      2.088113
  C      -5.868539     -6.429473      2.944102
  N      -5.707972     -5.107697      3.572797
  Mo     -3.942292     -4.356978      3.997832
  N      -2.916575     -5.388113      5.323953
  C      -2.301200     -6.681837      4.987764
  C      -3.105552     -7.346555      3.892817
  H      -2.267879     -7.335415      5.870969
  H      -1.253513     -6.505391      4.683473
  H      -4.048020     -7.711588      4.319414
  H      -2.565893     -8.200030      3.451141
  H      -6.774010     -6.444732      2.322131
  H      -6.004034     -7.189089      3.734207
  H      -4.689192     -6.063714      1.195231
  H      -4.604655     -7.754634      1.763670
  H      -1.417302     -4.320034      1.015059
  H      -3.130913     -4.549628      0.633753
  H      -1.361705     -6.146235      2.568404
  H      -2.224607     -6.792089      1.148002
  C      -2.162661     -2.457231      2.560632
  C      -0.796384     -2.380697      2.848149
  C      -0.144024     -1.147734      2.936417
  C       1.298895     -1.061384      3.286931
  O       1.977026     -0.063391      3.152827
  C       1.925523     -2.309840      3.960213
  O       1.409866     -2.905172      4.864768
  Cl      3.529676     -2.700016      3.332841
  C      -0.852723      0.038631      2.691978
  C      -2.203155     -0.023624      2.385222
  C      -2.879256     -1.257526      2.323395
  C      -4.325150     -1.286889      2.026436
  O      -5.104249     -2.191502      2.157684
  F      -4.773778     -0.089051      1.547872
  C      -6.899662     -4.530211      4.098543
  C      -7.121837     -4.654693      5.473785
  C      -8.225858     -4.056865      6.087376
  C      -8.445367     -4.169101      7.550999
  O      -9.429835     -3.760841      8.136843
  C      -7.292168     -4.758730      8.391886
  O      -6.193565     -4.280725      8.441667
  Cl     -7.790778     -6.152177      9.362203
  C      -9.149901     -3.336713      5.313640
  C      -8.941580     -3.210863      3.950092
  C      -7.828251     -3.799699      3.318142
  C      -7.719834     -3.529181      1.862044
  O      -8.317860     -2.703382      1.241455
  F      -6.855209     -4.373536      1.205826
  C      -2.599053     -4.889740      6.613203
  C      -1.796230     -3.749769      6.705816
  C      -1.477999     -3.190843      7.947353
  C      -0.678864     -1.939594      8.056425
  O      -0.067416     -1.607979      9.049826
  C      -0.770059     -0.957426      6.850370
  O      -1.739323     -0.843598      6.153898
  Cl      0.655476      0.074418      6.688782
  C      -1.914023     -3.811828      9.127841
  C      -2.708926     -4.945790      9.050548
  C      -3.080340     -5.488338      7.806368
  C      -4.057750     -6.596329      7.757831
  O      -4.661493     -7.025820      6.812388
  F      -4.258407     -7.156810      8.987624
  H      -0.260208     -3.310164      3.039355
  H      -0.335488      0.995141      2.763188
  H      -2.760817      0.893368      2.202403
  H      -6.394257     -5.224270      6.052118
  H     -10.011046     -2.875421      5.797178
  H      -9.634820     -2.637636      3.334501
  H      -1.420170     -3.308790      5.783919
  H      -1.647219     -3.379103     10.091906
  H      -3.090073     -5.405028      9.960823
  N      -4.226274     -2.975220      4.998121
  H      -4.296304     -2.215835      5.684575
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.224546015198
  N      -2.760932     -3.742619      2.548865
  C      -2.382120     -4.634375      1.440489
  C      -2.275065     -6.054258      1.965845
  N      -3.431980     -6.335845      2.854648
  C      -4.650870     -6.702442      2.086367
  C      -5.869023     -6.430488      2.941896
  N      -5.709351     -5.108907      3.571152
  Mo     -3.944115     -4.357713      3.997184
  N      -2.918537     -5.388574      5.323665
  C      -2.302420     -6.681913      4.987135
  C      -3.106115     -7.346710      3.891775
  H      -2.268794     -7.335783      5.870047
  H      -1.254860     -6.504641      4.682952
  H      -4.048609     -7.712046      4.318011
  H      -2.565987     -8.199912      3.450137
  H      -6.774253     -6.446037      2.319595
  H      -6.004356     -7.190431      3.731690
  H      -4.688910     -6.063686      1.193669
  H      -4.604009     -7.754756      1.761647
  H      -1.417257     -4.318328      1.016106
  H      -3.130653     -4.548530      0.633765
  H      -1.362031     -6.145397      2.568704
  H      -2.223772     -6.790797      1.147438
  C      -2.164662     -2.456366      2.562475
  C      -0.799289     -2.378562      2.854024
  C      -0.148458     -1.144931      2.944737
  C       1.293039     -1.057145      3.300797
  O       1.970818     -0.058576      3.169099
  C       1.917601     -2.303637      3.979478
  O       1.401557     -2.893016      4.887688
  Cl      3.523048     -2.696501      3.356915
  C      -0.857400      0.040792      2.697805
  C      -2.206904     -0.022740      2.387295
  C      -2.881750     -1.257212      2.324025
  C      -4.327256     -1.287699      2.025336
  O      -5.106179     -2.192237      2.158270
  F      -4.775750     -0.091158      1.543628
  C      -6.901178     -4.532258      4.097285
  C      -7.122988     -4.657563      5.472497
  C      -8.227106     -4.060719      6.086807
  C      -8.445905     -4.173927      7.550477
  O      -9.430234     -3.766308      8.137001
  C      -7.292082     -4.763847      8.390344
  O      -6.193793     -4.285134      8.440333
  Cl     -7.790253     -6.156870      9.361504
  C      -9.151687     -3.340490      5.313776
  C      -8.943680     -3.213618      3.950265
  C      -7.830265     -3.801564      3.317620
  C      -7.722213     -3.529641      1.861784
  O      -8.321032     -2.703832      1.241991
  F      -6.857066     -4.372782      1.204651
  C      -2.599640     -4.888621      6.611851
  C      -1.792879     -3.751296      6.701320
  C      -1.472269     -3.190203      7.941125
  C      -0.665570     -1.943457      8.045883
  O      -0.049903     -1.613202      9.037097
  C      -0.745937     -0.968094      6.833432
  O      -1.711837     -0.851678      6.132712
  Cl      0.693265      0.042816      6.661337
  C      -1.911527     -3.805520      9.123402
  C      -2.710552     -4.936853      9.049318
  C      -3.083018     -5.482285      7.806672
  C      -4.060556     -6.589194      7.760915
  O      -4.668385     -7.017560      6.817655
  F      -4.271262     -7.138719      8.993914
  H      -0.262841     -3.307541      3.046861
  H      -0.341273      0.997776      2.770705
  H      -2.765033      0.893717      2.203190
  H      -6.394854     -5.226813      6.050490
  H     -10.012876     -2.879863      5.797857
  H      -9.637232     -2.640186      3.335220
  H      -1.414694     -3.314616      5.778271
  H      -1.643009     -3.371101     10.086224
  H      -3.093353     -5.392116      9.960909
  N      -4.228235     -2.976400      4.997977
  H      -4.297947     -2.216774      5.684251
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.224437297667
  N      -2.760892     -3.742274      2.549459
  C      -2.382633     -4.632898      1.439746
  C      -2.274030     -6.052981      1.964071
  N      -3.430417     -6.336310      2.852914
  C      -4.649140     -6.703936      2.084750
  C      -5.867556     -6.432805      2.940340
  N      -5.708937     -5.111223      3.569746
  Mo     -3.944219     -4.359268      3.996559
  N      -2.918346     -5.389582      5.323650
  C      -2.299798     -6.681442      4.985004
  C      -3.103055     -7.346978      3.889831
  H      -2.263993     -7.336212      5.866997
  H      -1.253082     -6.501168      4.679863
  H      -4.044856     -7.713163      4.316769
  H      -2.562137     -8.199486      3.447809
  H      -6.772722     -6.449385      2.317964
  H      -6.001870     -7.192855      3.730173
  H      -4.687434     -6.065345      1.191950
  H      -4.601575     -7.756268      1.760247
  H      -1.418646     -4.315260      1.014637
  H      -3.132758     -4.547479      0.634477
  H      -1.360713     -6.143795      2.566553
  H      -2.221987     -6.788726      1.144986
  C      -2.165537     -2.455878      2.563995
  C      -0.800222     -2.377344      2.855759
  C      -0.150049     -1.143547      2.947479
  C       1.291384     -1.056315      3.303781
  O       1.970013     -0.058171      3.173415
  C       1.917236     -2.306154      3.975098
  O       1.401220     -2.902219      4.878939
  Cl      3.514329     -2.706896      3.336146
  C      -0.859451      0.042191      2.701479
  C      -2.208671     -0.022189      2.389880
  C      -2.882828     -1.256931      2.325342
  C      -4.328067     -1.287968      2.025416
  O      -5.106931     -2.192368      2.160284
  F      -4.776282     -0.092850      1.540349
  C      -6.900728     -4.535261      4.096341
  C      -7.122172     -4.660823      5.471519
  C      -8.226714     -4.065396      6.086448
  C      -8.445362     -4.179646      7.550133
  O      -9.430443     -3.773956      8.136669
  C      -7.290937     -4.769389      8.389426
  O      -6.193628     -4.288546      8.441023
  Cl     -7.787146     -6.164747      9.358003
  C      -9.152172     -3.345797      5.313804
  C      -8.944532     -3.218427      3.950269
  C      -7.830945     -3.805429      3.317150
  C      -7.724148     -3.534425      1.861101
  O      -8.324535     -2.709944      1.241039
  F      -6.857780     -4.376465      1.204194
  C      -2.599017     -4.889104      6.611553
  C      -1.784404     -3.757151      6.699269
  C      -1.460370     -3.195835      7.938073
  C      -0.644304     -1.954950      8.041506
  O      -0.028723     -1.627722      9.033752
  C      -0.729239     -0.973686      6.834134
  O      -1.705402     -0.839386      6.151065
  Cl      0.688922      0.071549      6.694487
  C      -1.904576     -3.805661      9.121308
  C      -2.713183     -4.930203      9.049165
  C      -3.089781     -5.475209      7.807491
  C      -4.082750     -6.568380      7.764310
  O      -4.703732     -6.984568      6.824042
  F      -4.313258     -7.100528      9.001652
  H      -0.263166     -3.306187      3.047891
  H      -0.343841      0.999371      2.775332
  H      -2.767306      0.893963      2.205660
  H      -6.393348     -5.228859      6.049791
  H     -10.013708     -2.886334      5.798351
  H      -9.638851     -2.645706      3.335433
  H      -1.401798     -3.325330      5.775862
  H      -1.633853     -3.370862     10.083340
  H      -3.102321     -5.378617      9.961487
  N      -4.227485     -2.978112      4.997528
  H      -4.295120     -2.218275      5.683821
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.224541797415
  N      -2.761096     -3.741761      2.550526
  C      -2.382637     -4.632535      1.441078
  C      -2.274458     -6.052600      1.965541
  N      -3.431064     -6.335524      2.854223
  C      -4.649660     -6.702935      2.085839
  C      -5.868169     -6.431670      2.941175
  N      -5.709404     -5.110147      3.570658
  Mo     -3.944723     -4.358252      3.997673
  N      -2.919168     -5.388840      5.324775
  C      -2.300843     -6.680795      4.986337
  C      -3.104143     -7.346251      3.891163
  H      -2.265189     -7.335459      5.868463
  H      -1.254052     -6.500816      4.681248
  H      -4.046100     -7.712241      4.317954
  H      -2.563367     -8.198888      3.449222
  H      -6.773161     -6.447902      2.318528
  H      -6.002984     -7.191743      3.730911
  H      -4.687722     -6.064294      1.193059
  H      -4.602187     -7.755254      1.761272
  H      -1.418407     -4.315226      1.016260
  H      -3.132326     -4.546949      0.635419
  H      -1.361258     -6.143539      2.568185
  H      -2.222525     -6.788493      1.146588
  C      -2.165406     -2.455463      2.564902
  C      -0.799881     -2.377452      2.855757
  C      -0.149117     -1.143907      2.946652
  C       1.292657     -1.057062      3.301709
  O       1.971428     -0.059150      3.170283
  C       1.918319     -2.306738      3.973517
  O       1.404079     -2.899836      4.880337
  Cl      3.519611     -2.701494      3.341553
  C      -0.858264      0.042039      2.700976
  C      -2.207730     -0.021806      2.390334
  C      -2.882406     -1.256314      2.326350
  C      -4.327679     -1.286910      2.026671
  O      -5.106625     -2.191423      2.160197
  F      -4.775889     -0.091046      1.543308
  C      -6.901473     -4.533902      4.096479
  C      -7.123941     -4.659122      5.471562
  C      -8.228920     -4.063227      6.085380
  C      -8.449299     -4.177184      7.548815
  O      -9.434601     -3.770384      8.134214
  C      -7.296777     -4.768362      8.389609
  O      -6.198451     -4.289883      8.441527
  Cl     -7.796059     -6.163241      9.357307
  C      -9.153553     -3.343597      5.311782
  C      -8.944906     -3.216749      3.948383
  C      -7.830996     -3.804262      3.316339
  C      -7.723044     -3.533923      1.860250
  O      -8.322310     -2.709155      1.239484
  F      -6.856603     -4.376656      1.204346
  C      -2.599137     -4.888444      6.612601
  C      -1.786275     -3.755166      6.700213
  C      -1.461393     -3.194525      7.939134
  C      -0.648728     -1.951467      8.042524
  O      -0.034648     -1.622130      9.034985
  C      -0.740224     -0.968213      6.837313
  O      -1.709721     -0.852550      6.141454
  Cl      0.689118      0.057777      6.670845
  C      -1.902151     -3.806689      9.122432
  C      -2.708360     -4.932913      9.050398
  C      -3.086478     -5.476957      7.808755
  C      -4.078323     -6.571591      7.766269
  O      -4.690672     -6.996655      6.824202
  F      -4.288174     -7.121499      8.999557
  H      -0.263057     -3.306481      3.047578
  H      -0.342219      0.999032      2.774228
  H      -2.766036      0.894567      2.206251
  H      -6.395756     -5.227355      6.050404
  H     -10.015418     -2.883840      5.795465
  H      -9.638687     -2.644155      3.332823
  H      -1.406231     -3.321502      5.776563
  H      -1.630803     -3.372349     10.084496
  H      -3.094904     -5.383245      9.962865
  N      -4.228725     -2.977085      4.998515
  H      -4.297026     -2.217753      5.685295
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.224483099475
  N      -2.761251     -3.743153      2.546840
  C      -2.384085     -4.635543      1.438577
  C      -2.277066     -6.055196      1.964581
  N      -3.432801     -6.335538      2.855337
  C      -4.652711     -6.702341      2.088886
  C      -5.869731     -6.429252      2.945520
  N      -5.708928     -5.106935      3.572996
  Mo     -3.943101     -4.356209      3.997158
  N      -2.917573     -5.387404      5.323241
  C      -2.300943     -6.680304      4.986632
  C      -3.105600     -7.345926      3.892415
  H      -2.266061     -7.333767      5.869936
  H      -1.253754     -6.502698      4.681310
  H      -4.047528     -7.711667      4.319623
  H      -2.565550     -8.199018      3.450488
  H      -6.775617     -6.444962      2.324142
  H      -6.004661     -7.188268      3.736323
  H      -4.691627     -6.064289      1.195713
  H      -4.606607     -7.754919      1.764914
  H      -1.419423     -4.320401      1.013073
  H      -3.133111     -4.549519      0.632330
  H      -1.363180     -6.146333      2.566148
  H      -2.227539     -6.792429      1.146698
  C      -2.163077     -2.457640      2.559698
  C      -0.797171     -2.382234      2.849237
  C      -0.143982     -1.149739      2.938410
  C       1.298370     -1.064086      3.291520
  O       1.976263     -0.065493      3.160686
  C       1.921037     -2.310143      3.972895
  O       1.403353     -2.897906      4.881238
  Cl      3.532556     -2.696440      3.362226
  C      -0.851417      0.037056      2.692482
  C      -2.201548     -0.024075      2.384169
  C      -2.878622     -1.257433      2.321876
  C      -4.324410     -1.285716      2.024235
  O      -5.104115     -2.190005      2.153816
  F      -4.772138     -0.086831      1.547255
  C      -6.900467     -4.529169      4.099005
  C      -7.122644     -4.653549      5.474336
  C      -8.226373     -4.054810      6.087778
  C      -8.446897     -4.167067      7.551225
  O      -9.430484     -3.756211      8.136733
  C      -7.295664     -4.759366      8.392782
  O      -6.196510     -4.282866      8.444888
  Cl     -7.799356     -6.149417      9.365361
  C      -9.149721     -3.333841      5.313971
  C      -8.941385     -3.208286      3.950448
  C      -7.828581     -3.798165      3.318594
  C      -7.719665     -3.527764      1.862508
  O      -8.316680     -2.701306      1.241830
  F      -6.856234     -4.373441      1.206455
  C      -2.600289     -4.888723      6.612411
  C      -1.802632     -3.745170      6.704815
  C      -1.485622     -3.185477      7.946272
  C      -0.692464     -1.930378      8.054335
  O      -0.072433     -1.599805      9.042807
  C      -0.769882     -0.959063      6.838736
  O      -1.737615     -0.838865      6.141222
  Cl      0.670781      0.049613      6.665505
  C      -1.916915     -3.809439      9.126970
  C      -2.704386     -4.948577      9.049896
  C      -3.074024     -5.492576      7.805795
  C      -4.035301     -6.613064      7.757393
  O      -4.643403     -7.042254      6.814553
  F      -4.234135     -7.172337      8.987959
  H      -0.262133     -3.312112      3.041432
  H      -0.333546      0.993186      2.764225
  H      -2.758197      0.893401      2.200722
  H      -6.395394     -5.223683      6.052540
  H     -10.010503     -2.871773      5.797426
  H      -9.634151     -2.634499      3.334838
  H      -1.430483     -3.301485      5.782561
  H      -1.650952     -3.376083     10.090981
  H      -3.079762     -5.412144      9.960371
  N      -4.228027     -2.974214      4.997008
  H      -4.301024     -2.211977      5.679970
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.224547515876
  N      -2.760719     -3.742158      2.548334
  C      -2.382986     -4.633579      1.439277
  C      -2.275005     -6.053449      1.964429
  N      -3.430990     -6.335387      2.854316
  C      -4.650249     -6.702921      2.087076
  C      -5.867976     -6.430940      2.943215
  N      -5.708544     -5.108830      3.571370
  Mo     -3.943457     -4.357170      3.996893
  N      -2.917981     -5.387739      5.323839
  C      -2.299842     -6.679843      4.986124
  C      -3.103531     -7.345748      3.891438
  H      -2.264137     -7.333968      5.868741
  H      -1.253017     -6.500355      4.680797
  H      -4.045322     -7.711896      4.318521
  H      -2.562793     -8.198440      3.449570
  H      -6.773527     -6.447445      2.321392
  H      -6.002318     -7.190336      3.733706
  H      -4.688968     -6.064725      1.194006
  H      -4.603239     -7.755414      1.762989
  H      -1.418733     -4.317029      1.013932
  H      -3.132658     -4.547940      0.633604
  H      -1.361345     -6.144340      2.566377
  H      -2.224204     -6.789944      1.145953
  C      -2.164016     -2.456163      2.562199
  C      -0.798466     -2.379122      2.853171
  C      -0.146847     -1.145948      2.943773
  C       1.295007     -1.059484      3.298690
  O       1.973566     -0.061425      3.167385
  C       1.919662     -2.307827      3.974008
  O       1.400565     -2.904110      4.875957
  Cl      3.518990     -2.708219      3.340593
  C      -0.855275      0.040297      2.697684
  C      -2.204870     -0.022536      2.387405
  C      -2.880410     -1.256610      2.323777
  C      -4.325824     -1.286343      2.024559
  O      -5.105061     -2.190787      2.156412
  F      -4.773760     -0.089298      1.543605
  C      -6.900252     -4.532246      4.097867
  C      -7.121922     -4.657564      5.473108
  C      -8.226184     -4.060929      6.087508
  C      -8.445696     -4.174532      7.551063
  O      -9.430298     -3.766924      8.137106
  C      -7.291987     -4.763616      8.391622
  O      -6.193942     -4.284350      8.441961
  Cl     -7.788161     -6.160376      9.358320
  C      -9.150886     -3.340800      5.314479
  C      -8.942952     -3.213854      3.950988
  C      -7.829597     -3.801781      3.318313
  C      -7.721772     -3.530465      1.862352
  O      -8.320770     -2.704980      1.242293
  F      -6.856564     -4.373758      1.205551
  C      -2.600333     -4.888174      6.612520
  C      -1.793706     -3.750738      6.702910
  C      -1.473959     -3.189972      7.943101
  C      -0.668498     -1.942506      8.048918
  O      -0.056013     -1.610924      9.041681
  C      -0.751925     -0.964952      6.838612
  O      -1.719307     -0.847985      6.140033
  Cl      0.683093      0.052690      6.670318
  C      -1.913390     -3.806039      9.124910
  C      -2.712066     -4.937473      9.050005
  C      -3.084277     -5.482374      7.806974
  C      -4.063327     -6.587738      7.760735
  O      -4.673600     -7.013699      6.817766
  F      -4.274179     -7.138328      8.993443
  H      -0.262411     -3.308471      3.045381
  H      -0.338601      0.996979      2.770627
  H      -2.762506      0.894254      2.203429
  H      -6.393683     -5.226561      6.051199
  H     -10.012149     -2.880408      5.798649
  H      -9.636657     -2.640601      3.335947
  H      -1.415223     -3.313500      5.780259
  H      -1.645853     -3.371625     10.088006
  H      -3.095831     -5.392678      9.961227
  N      -4.228108     -2.975539      4.997068
  H      -4.294728     -2.219801      5.687913
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.224263337783
  N      -2.762402     -3.742322      2.550039
  C      -2.384359     -4.632179      1.439546
  C      -2.275193     -6.052562      1.963058
  N      -3.431314     -6.336730      2.851991
  C      -4.650009     -6.704612      2.083926
  C      -5.868337     -6.434186      2.939871
  N      -5.710017     -5.112802      3.569655
  Mo     -3.945697     -4.360284      3.996530
  N      -2.919816     -5.390754      5.323745
  C      -2.300315     -6.681914      4.983730
  C      -3.103531     -7.347559      3.888661
  H      -2.263081     -7.337234      5.865178
  H      -1.254147     -6.500088      4.677743
  H      -4.045090     -7.713928      4.315951
  H      -2.562461     -8.199815      3.446343
  H      -6.773543     -6.450970      2.317547
  H      -6.002102     -7.194484      3.729529
  H      -4.688557     -6.065841      1.191272
  H      -4.602161     -7.756862      1.759218
  H      -1.420743     -4.313741      1.014236
  H      -3.135147     -4.546698      0.634916
  H      -1.361665     -6.143489      2.565212
  H      -2.223045     -6.787802      1.143533
  C      -2.167193     -2.455903      2.565734
  C      -0.801933     -2.377609      2.857983
  C      -0.151668     -1.143973      2.951130
  C       1.289785     -1.057093      3.307815
  O       1.970216     -0.060781      3.172686
  C       1.916714     -2.309144      3.973997
  O       1.418588     -2.885286      4.900513
  Cl      3.531569     -2.677993      3.361236
  C      -0.860881      0.042080      2.705886
  C      -2.209980     -0.022099      2.393796
  C      -2.884234     -1.256682      2.327809
  C      -4.329239     -1.287285      2.027000
  O      -5.108005     -2.192120      2.159567
  F      -4.777439     -0.091265      1.544166
  C      -6.901830     -4.537341      4.096645
  C      -7.123326     -4.662946      5.471849
  C      -8.228466     -4.068349      6.086549
  C      -8.447731     -4.182859      7.550151
  O      -9.434550     -3.780134      8.135827
  C      -7.293625     -4.772341      8.389965
  O      -6.199458     -4.285306      8.449623
  Cl     -7.791586     -6.164736      9.361796
  C      -9.154365     -3.349473      5.313739
  C      -8.946562     -3.221887      3.950280
  C      -7.832581     -3.808255      3.317365
  C      -7.726138     -3.537967      1.861171
  O      -8.326954     -2.714004      1.240833
  F      -6.859345     -4.379778      1.204579
  C      -2.598786     -4.889666      6.610949
  C      -1.777803     -3.762088      6.696451
  C      -1.450093     -3.200406      7.934069
  C      -0.625908     -1.964737      8.034905
  O      -0.017698     -1.634396      9.030647
  C      -0.716725     -0.979379      6.831430
  O      -1.691611     -0.851191      6.145351
  Cl      0.705007      0.059698      6.680895
  C      -1.897909     -3.805149      9.118534
  C      -2.713753     -4.924536      9.048695
  C      -3.094287     -5.469622      7.808139
  C      -4.100430     -6.551276      7.767660
  O      -4.712529     -6.975857      6.825128
  F      -4.315824     -7.097617      9.001799
  H      -0.264951     -3.306670      3.049208
  H      -0.345264      0.999168      2.780817
  H      -2.768490      0.894240      2.210117
  H      -6.394259     -5.230089      6.050693
  H     -10.016330     -2.890792      5.798232
  H      -9.641250     -2.649798      3.335281
  H      -1.392150     -3.334668      5.772284
  H      -1.624824     -3.369821     10.079663
  H      -3.107080     -5.367486      9.961892
  N      -4.229828     -2.979437      4.997681
  H      -4.320781     -2.190547      5.647640
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.224553462054
  N      -2.761528     -3.742103      2.548834
  C      -2.383742     -4.633406      1.439617
  C      -2.275578     -6.053280      1.964701
  N      -3.431738     -6.335409      2.854253
  C      -4.650767     -6.703051      2.086670
  C      -5.868770     -6.431100      2.942462
  N      -5.709581     -5.109059      3.570774
  Mo     -3.944664     -4.357318      3.996885
  N      -2.919388     -5.387646      5.324306
  C      -2.300939     -6.679577      4.986262
  C      -3.104506     -7.345643      3.891598
  H      -2.264855     -7.333778      5.868800
  H      -1.254283     -6.499575      4.680696
  H      -4.046356     -7.711572      4.318717
  H      -2.563751     -8.198435      3.449940
  H      -6.774138     -6.447682      2.320350
  H      -6.003191     -7.190534      3.732892
  H      -4.689171     -6.064918      1.193547
  H      -4.603651     -7.755570      1.762688
  H      -1.419620     -4.316522      1.014251
  H      -3.133677     -4.547949      0.634178
  H      -1.362024     -6.144110      2.566824
  H      -2.224416     -6.789661      1.146141
  C      -2.164859     -2.456148      2.562955
  C      -0.799461     -2.379125      2.854672
  C      -0.147758     -1.146033      2.945421
  C       1.293876     -1.059910      3.301238
  O       1.972752     -0.061941      3.170854
  C       1.917431     -2.308359      3.977371
  O       1.401559     -2.898312      4.885319
  Cl      3.522024     -2.702179      3.353173
  C      -0.855869      0.040294      2.698741
  C      -2.205262     -0.022553      2.387585
  C      -2.880913     -1.256549      2.323774
  C      -4.326173     -1.286110      2.023784
  O      -5.105642     -2.190334      2.155864
  F      -4.773630     -0.089289      1.541913
  C      -6.901379     -4.532618      4.097179
  C      -7.123387     -4.658450      5.472257
  C      -8.227857     -4.062304      6.086693
  C      -8.447826     -4.176953      7.550094
  O      -9.432400     -3.769460      8.136256
  C      -7.296686     -4.772252      8.389756
  O      -6.197147     -4.296649      8.442217
  Cl     -7.799416     -6.167212      9.355603
  C      -9.152302     -3.341675      5.313793
  C      -8.944144     -3.214332      3.950355
  C      -7.830790     -3.802224      3.317650
  C      -7.723067     -3.531318      1.861621
  O      -8.321747     -2.705686      1.241437
  F      -6.857604     -4.374551      1.205092
  C      -2.599999     -4.887173      6.612224
  C      -1.790450     -3.751619      6.700534
  C      -1.467452     -3.190652      7.939806
  C      -0.658804     -1.945036      8.043622
  O      -0.043070     -1.615010      9.034886
  C      -0.743653     -0.966817      6.833994
  O      -1.713828     -0.845547      6.140057
  Cl      0.689444      0.053944      6.667682
  C      -1.906390     -3.804870      9.122752
  C      -2.708278     -4.934129      9.049951
  C      -3.084192     -5.478820      7.807921
  C      -4.068223     -6.579952      7.764286
  O      -4.680122     -7.005893      6.822327
  F      -4.275568     -7.131866      8.997091
  H      -0.263571     -3.308503      3.047302
  H      -0.339141      0.996930      2.771871
  H      -2.762728      0.894231      2.203038
  H      -6.395162     -5.227377      6.050423
  H     -10.013702     -2.881599      5.798012
  H      -9.637809     -2.641009      3.335337
  H      -1.411995     -3.316152      5.777046
  H      -1.636363     -3.370330     10.085097
  H      -3.092308     -5.387229      9.962107
  N      -4.229361     -2.975406      4.996583
  H      -4.295768     -2.219501      5.687277
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.224335088640
  N      -2.759494     -3.741859      2.547575
  C      -2.383560     -4.633192      1.437865
  C      -2.274557     -6.052964      1.962982
  N      -3.429218     -6.334890      2.854554
  C      -4.649387     -6.702827      2.088916
  C      -5.866163     -6.430642      2.946329
  N      -5.706272     -5.108140      3.573547
  Mo     -3.940787     -4.356458      3.997415
  N      -2.914637     -5.387078      5.323826
  C      -2.295722     -6.678582      4.985338
  C      -3.100042     -7.344987      3.891379
  H      -2.258843     -7.332782      5.867922
  H      -1.249269     -6.498310      4.679158
  H      -4.041202     -7.711775      4.319323
  H      -2.559155     -8.197338      3.449046
  H      -6.772475     -6.447598      2.325598
  H      -5.999393     -7.189656      3.737392
  H      -4.689206     -6.064950      1.195668
  H      -4.602644     -7.755429      1.765148
  H      -1.420015     -4.316552      1.011004
  H      -3.134538     -4.547611      0.633413
  H      -1.360008     -6.143665      2.563604
  H      -2.224901     -6.789548      1.144514
  C      -2.161934     -2.456256      2.560952
  C      -0.796069     -2.380342      2.850453
  C      -0.143201     -1.147766      2.939686
  C       1.299135     -1.062929      3.292684
  O       1.978622     -0.065519      3.161356
  C       1.923666     -2.312891      3.965117
  O       1.400315     -2.916943      4.859409
  Cl      3.514652     -2.724127      3.317600
  C      -0.850856      0.039028      2.694146
  C      -2.200851     -0.022705      2.385246
  C      -2.877521     -1.256229      2.322576
  C      -4.323263     -1.284909      2.024397
  O      -5.103103     -2.188687      2.157024
  F      -4.770476     -0.087645      1.543295
  C      -6.897574     -4.531249      4.100631
  C      -7.118785     -4.655922      5.476046
  C      -8.222573     -4.058353      6.090452
  C      -8.441865     -4.171450      7.554068
  O      -9.424312     -3.759457      8.140663
  C      -7.287654     -4.759761      8.394470
  O      -6.189352     -4.280890      8.443177
  Cl     -7.784437     -6.152996      9.365900
  C      -9.147035     -3.337848      5.317477
  C      -8.939678     -3.211869      3.953828
  C      -7.826971     -3.800907      3.321084
  C      -7.719830     -3.531360      1.864740
  O      -8.319397     -2.706897      1.243865
  F      -6.857576     -4.377821      1.208136
  C      -2.599792     -4.889670      6.614050
  C      -1.798501     -3.748768      6.708803
  C      -1.483370     -3.190010      7.951156
  C      -0.685901     -1.937854      8.061869
  O      -0.077586     -1.604964      9.056751
  C      -0.773966     -0.956866      6.854753
  O      -1.736967     -0.851643      6.148294
  Cl      0.660383      0.061059      6.682443
  C      -1.920973     -3.811981      9.130559
  C      -2.713609     -4.947326      9.051247
  C      -3.081660     -5.490131      7.806113
  C      -4.053036     -6.601825      7.755070
  O      -4.665584     -7.023115      6.811509
  F      -4.269397     -7.150993      8.987461
  H      -0.260656     -3.310128      3.042382
  H      -0.333239      0.995270      2.766161
  H      -2.757866      0.894501      2.201449
  H      -6.390674     -5.224937      6.054253
  H     -10.007829     -2.876689      5.801768
  H      -9.633354     -2.638652      3.338717
  H      -1.421445     -3.306590      5.787874
  H      -1.656894     -3.379068     10.095285
  H      -3.095686     -5.407672      9.960598
  N      -4.224566     -2.974739      4.997750
  H      -4.324926     -2.175192      5.632973
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.224553525545
  N      -2.760924     -3.742219      2.547376
  C      -2.383969     -4.633594      1.437963
  C      -2.275445     -6.053419      1.963106
  N      -3.430905     -6.335404      2.853636
  C      -4.650478     -6.703261      2.087019
  C      -5.867868     -6.431106      2.943600
  N      -5.708330     -5.108775      3.571242
  Mo     -3.943167     -4.357063      3.996307
  N      -2.917626     -5.387447      5.323396
  C      -2.298876     -6.679166      4.985147
  C      -3.102756     -7.345487      3.890839
  H      -2.262280     -7.333358      5.867678
  H      -1.252364     -6.498925      4.679215
  H      -4.044272     -7.711811      4.318370
  H      -2.561905     -8.198087      3.448931
  H      -6.773717     -6.447946      2.322198
  H      -6.001656     -7.190246      3.734427
  H      -4.689559     -6.065337      1.193775
  H      -4.603567     -7.755854      1.763248
  H      -1.420116     -4.316816      1.011907
  H      -3.134397     -4.548111      0.632988
  H      -1.361418     -6.144184      2.564518
  H      -2.224998     -6.789927      1.144616
  C      -2.163762     -2.456440      2.561234
  C      -0.798241     -2.379963      2.852460
  C      -0.145991     -1.147110      2.942846
  C       1.295873     -1.061407      3.297900
  O       1.975595     -0.064352      3.164928
  C       1.920515     -2.311014      3.970870
  O       1.406231     -2.902486      4.878711
  Cl      3.523265     -2.704910      3.341953
  C      -0.853758      0.039434      2.696298
  C      -2.203324     -0.022868      2.385743
  C      -2.879483     -1.256606      2.322255
  C      -4.324890     -1.285658      2.022758
  O      -5.104561     -2.189716      2.154561
  F      -4.772146     -0.088402      1.541690
  C      -6.899831     -4.532330      4.098385
  C      -7.121069     -4.658196      5.473622
  C      -8.225154     -4.061856      6.088646
  C      -8.444463     -4.176248      7.552188
  O      -9.428326     -3.767496      8.138680
  C      -7.289921     -4.764233      8.392361
  O      -6.193356     -4.281819      8.444994
  Cl     -7.785832     -6.158510      9.362712
  C      -9.150065     -3.341365      5.316168
  C      -8.942580     -3.213924      3.952645
  C      -7.829497     -3.801729      3.319389
  C      -7.722424     -3.530726      1.863323
  O      -8.321583     -2.705244      1.243412
  F      -6.858086     -4.374666      1.206223
  C      -2.600681     -4.888273      6.612388
  C      -1.794279     -3.750732      6.703638
  C      -1.475350     -3.190363      7.944229
  C      -0.670368     -1.942678      8.051038
  O      -0.060223     -1.610412      9.045020
  C      -0.754828     -0.963874      6.841892
  O      -1.722300     -0.847235      6.143387
  Cl      0.678073      0.057260      6.676345
  C      -1.915306     -3.806979      9.125565
  C      -2.713820     -4.938442      9.049800
  C      -3.085365     -5.482870      7.806359
  C      -4.064946     -6.587721      7.759162
  O      -4.675295     -7.012775      6.815820
  F      -4.277262     -7.138193      8.991741
  H      -0.262693     -3.309544      3.044955
  H      -0.336626      0.995879      2.769077
  H      -2.760484      0.894135      2.201369
  H      -6.392630     -5.227355      6.051267
  H     -10.011184     -2.881211      5.800818
  H      -9.636544     -2.640555      3.338005
  H      -1.415315     -3.313080      5.781384
  H      -1.648457     -3.372804     10.088963
  H      -3.098246     -5.393904      9.960617
  N      -4.227897     -2.974933      4.995739
  H      -4.297029     -2.215466      5.682242
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.224452775281
  N      -2.762986     -3.741931      2.550679
  C      -2.383966     -4.632792      1.441519
  C      -2.276470     -6.053000      1.966100
  N      -3.433350     -6.335443      2.854705
  C      -4.651855     -6.702884      2.086229
  C      -5.870340     -6.431584      2.941514
  N      -5.711643     -5.109838      3.570504
  Mo     -3.947192     -4.357710      3.997535
  N      -2.922343     -5.388171      5.325193
  C      -2.303864     -6.680110      4.987073
  C      -3.107024     -7.345986      3.892055
  H      -2.267533     -7.334413      5.869504
  H      -1.257273     -6.499890      4.681436
  H      -4.049159     -7.711760      4.318667
  H      -2.566186     -8.198800      3.450539
  H      -6.775345     -6.447934      2.318874
  H      -6.005124     -7.191403      3.731494
  H      -4.689845     -6.064321      1.193394
  H      -4.604417     -7.755241      1.761766
  H      -1.419387     -4.315746      1.017298
  H      -3.133003     -4.546974      0.635283
  H      -1.363385     -6.144197      2.568883
  H      -2.224768     -6.789071      1.147303
  C      -2.166719     -2.455725      2.566267
  C      -0.802100     -2.378135      2.861629
  C      -0.151426     -1.144664      2.955218
  C       1.289074     -1.057587      3.315495
  O       1.966263     -0.057704      3.191217
  C       1.909577     -2.303210      3.999565
  O       1.385401     -2.895358      4.901311
  Cl      3.512714     -2.706153      3.377477
  C      -0.859567      0.041396      2.707315
  C      -2.208130     -0.021984      2.392815
  C      -2.882949     -1.256293      2.326726
  C      -4.327703     -1.286328      2.024681
  O      -5.106931     -2.190990      2.155108
  F      -4.775140     -0.089281      1.543321
  C      -6.903892     -4.533730      4.096302
  C      -7.127025     -4.659647      5.471260
  C      -8.232209     -4.063637      6.084639
  C      -8.453545     -4.178013      7.547856
  O      -9.440828     -3.774913      8.132491
  C      -7.304955     -4.776272      8.388794
  O      -6.203135     -4.305816      8.439615
  Cl     -7.806642     -6.182541      9.338714
  C      -9.156155     -3.343288      5.310899
  C      -8.946790     -3.215801      3.947697
  C      -7.832777     -3.803485      3.316018
  C      -7.723757     -3.532389      1.860134
  O      -8.320872     -2.705774      1.239769
  F      -6.856740     -4.374694      1.204461
  C      -2.599078     -4.885472      6.611182
  C      -1.786266     -3.751944      6.694229
  C      -1.458043     -3.188585      7.930921
  C      -0.643704     -1.946207      8.028478
  O      -0.020589     -1.617178      9.015491
  C      -0.719295     -0.976346      6.811552
  O      -1.692992     -0.841654      6.125064
  Cl      0.721268      0.033262      6.642066
  C      -1.895870     -3.797967      9.116788
  C      -2.700955     -4.925325      9.049297
  C      -3.081440     -5.472768      7.809798
  C      -4.068072     -6.571814      7.771959
  O      -4.675308     -7.006397      6.830890
  F      -4.262537     -7.129486      9.004286
  H      -0.266243     -3.307328      3.055217
  H      -0.343623      0.998295      2.782562
  H      -2.765699      0.894647      2.207829
  H      -6.399256     -5.228429      6.050155
  H     -10.018054     -2.883358      5.794360
  H      -9.640009     -2.642598      3.332066
  H      -1.408744     -3.320473      5.768514
  H      -1.621836     -3.361635     10.077182
  H      -3.083639     -5.374919      9.963753
  N      -4.233244     -2.976154      4.997384
  H      -4.309861     -2.208467      5.673919
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.224556012095
  N      -2.761237     -3.742227      2.547668
  C      -2.384405     -4.633537      1.438153
  C      -2.276063     -6.053425      1.963203
  N      -3.431540     -6.335311      2.853729
  C      -4.651133     -6.703102      2.087118
  C      -5.868524     -6.430872      2.943669
  N      -5.708846     -5.108619      3.571408
  Mo     -3.943695     -4.356933      3.996414
  N      -2.918210     -5.387296      5.323616
  C      -2.299394     -6.678956      4.985142
  C      -3.103462     -7.345342      3.891019
  H      -2.262370     -7.333157      5.867637
  H      -1.253038     -6.498482      4.678831
  H      -4.044967     -7.711441      4.318748
  H      -2.562774     -8.198063      3.449146
  H      -6.774314     -6.447569      2.322170
  H      -6.002446     -7.190040      3.734440
  H      -4.690127     -6.065192      1.193861
  H      -4.604311     -7.755704      1.763362
  H      -1.420540     -4.316782      1.012115
  H      -3.134890     -4.547949      0.633245
  H      -1.362026     -6.144356      2.564577
  H      -2.225709     -6.789887      1.144671
  C      -2.163869     -2.456575      2.561790
  C      -0.798410     -2.380451      2.853370
  C      -0.145909     -1.147793      2.944168
  C       1.295851     -1.062665      3.299683
  O       1.975081     -0.064830      3.170130
  C       1.918324     -2.311295      3.976456
  O       1.400528     -2.902277      4.882635
  Cl      3.522489     -2.706976      3.352377
  C      -0.853367      0.038999      2.697874
  C      -2.202868     -0.022961      2.386967
  C      -2.879272     -1.256540      2.322906
  C      -4.324583     -1.285258      2.022992
  O      -5.104387     -2.189320      2.154089
  F      -4.771604     -0.087724      1.542395
  C      -6.900331     -4.532054      4.098467
  C      -7.121858     -4.657885      5.473663
  C      -8.226020     -4.061440      6.088416
  C      -8.445608     -4.175863      7.551897
  O      -9.430904     -3.770080      8.138046
  C      -7.294923     -4.772220      8.391353
  O      -6.195906     -4.295692      8.446220
  Cl     -7.798076     -6.168555      9.355002
  C      -9.150588     -3.340662      5.315807
  C      -8.942880     -3.213348      3.952315
  C      -7.829874     -3.801501      3.319269
  C      -7.722634     -3.530849      1.863154
  O      -8.321343     -2.705158      1.243083
  F      -6.858535     -4.375195      1.206279
  C      -2.599754     -4.887329      6.611943
  C      -1.792448     -3.750252      6.701353
  C      -1.471617     -3.189126      7.941115
  C      -0.666162     -1.941573      8.046055
  O      -0.053921     -1.609258      9.038736
  C      -0.751889     -0.963379      6.836529
  O      -1.720912     -0.845456      6.140394
  Cl      0.680407      0.058464      6.669844
  C      -1.910124     -3.804805      9.123473
  C      -2.709447     -4.935798      9.049586
  C      -3.083371     -5.480662      7.807030
  C      -4.064725     -6.584121      7.762184
  O      -4.676298     -7.009866      6.819921
  F      -4.273595     -7.135353      8.995044
  H      -0.263107     -3.310202      3.045802
  H      -0.336056      0.995313      2.771089
  H      -2.759782      0.894214      2.202708
  H      -6.393594     -5.226999      6.051605
  H     -10.011700     -2.880364      5.800328
  H      -9.636647     -2.639904      3.337523
  H      -1.414333     -3.313540      5.778303
  H      -1.641798     -3.370065     10.086203
  H      -3.093074     -5.390247      9.961243
  N      -4.228482     -2.974739      4.995729
  H      -4.298584     -2.214056      5.680795
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.224541950517
  N      -2.761600     -3.742039      2.547605
  C      -2.384527     -4.633168      1.438001
  C      -2.275638     -6.053034      1.963003
  N      -3.431023     -6.335397      2.853523
  C      -4.650477     -6.703643      2.086891
  C      -5.867952     -6.431824      2.943473
  N      -5.708856     -5.109369      3.570956
  Mo     -3.943930     -4.357229      3.996206
  N      -2.918366     -5.387281      5.323592
  C      -2.299042     -6.678697      4.985131
  C      -3.102643     -7.345331      3.890826
  H      -2.261972     -7.332932      5.867615
  H      -1.252688     -6.497837      4.679043
  H      -4.044077     -7.711881      4.318339
  H      -2.561484     -8.197790      3.449026
  H      -6.773833     -6.449068      2.322130
  H      -6.001362     -7.190931      3.734396
  H      -4.689708     -6.065769      1.193621
  H      -4.603251     -7.756239      1.763187
  H      -1.420803     -4.316024      1.011939
  H      -3.135105     -4.547803      0.633161
  H      -1.361577     -6.143661      2.564384
  H      -2.225010     -6.789424      1.144419
  C      -2.164521     -2.456216      2.562005
  C      -0.799339     -2.379635      2.854744
  C      -0.147287     -1.146734      2.945966
  C       1.294035     -1.061050      3.303155
  O       1.974823     -0.064899      3.168829
  C       1.918469     -2.311504      3.974672
  O       1.404603     -2.903147      4.882625
  Cl      3.519574     -2.707294      3.342689
  C      -0.854806      0.039764      2.698531
  C      -2.204037     -0.022651      2.386523
  C      -2.880061     -1.256415      2.322350
  C      -4.325287     -1.285503      2.021813
  O      -5.105054     -2.189476      2.153508
  F      -4.772127     -0.088400      1.540015
  C      -6.900493     -4.533253      4.098119
  C      -7.121963     -4.659464      5.473286
  C      -8.226272     -4.063481      6.088216
  C      -8.445797     -4.178552      7.551640
  O      -9.427092     -3.764620      8.138783
  C      -7.288605     -4.761046      8.391989
  O      -6.191201     -4.279698      8.436505
  Cl     -7.777339     -6.158339      9.361648
  C      -9.151047     -3.342723      5.315826
  C      -8.943320     -3.214891      3.952380
  C      -7.830086     -3.802477      3.319188
  C      -7.722662     -3.530969      1.863235
  O      -8.321048     -2.704725      1.243594
  F      -6.857150     -4.373810      1.206267
  C      -2.601188     -4.887782      6.612375
  C      -1.794194     -3.750619      6.703125
  C      -1.474747     -3.190002      7.943462
  C      -0.668978     -1.942760      8.049655
  O      -0.056678     -1.611413      9.042619
  C      -0.750409     -0.965673      6.838905
  O      -1.718060     -0.846072      6.141146
  Cl      0.684924      0.051960      6.672935
  C      -1.914770     -3.806037      9.125082
  C      -2.713821     -4.937156      9.049828
  C      -3.085879     -5.481807      7.806626
  C      -4.065881     -6.586255      7.759886
  O      -4.675049     -7.012688      6.816411
  F      -4.276783     -7.137655      8.992318
  H      -0.263971     -3.309194      3.047886
  H      -0.337836      0.996245      2.771973
  H      -2.761105      0.894304      2.201620
  H      -6.393540     -5.228521      6.051075
  H     -10.012273     -2.882781      5.800487
  H      -9.637151     -2.641330      3.337768
  H      -1.414977     -3.313556      5.780697
  H      -1.647477     -3.371708     10.088287
  H      -3.098231     -5.392189      9.960862
  N      -4.229138     -2.975082      4.995442
  H      -4.299281     -2.214166      5.680244
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.224554069578
  N      -2.761452     -3.741926      2.547722
  C      -2.384366     -4.632987      1.438082
  C      -2.275698     -6.052920      1.962965
  N      -3.431164     -6.335210      2.853409
  C      -4.650601     -6.703293      2.086684
  C      -5.868099     -6.431489      2.943226
  N      -5.708922     -5.109147      3.570905
  Mo     -3.943988     -4.357066      3.996187
  N      -2.918509     -5.387265      5.323530
  C      -2.299251     -6.678687      4.984957
  C      -3.102928     -7.345234      3.890666
  H      -2.262053     -7.332958      5.867400
  H      -1.252935     -6.497815      4.678742
  H      -4.044393     -7.711699      4.318176
  H      -2.561855     -8.197727      3.448825
  H      -6.773935     -6.448537      2.321807
  H      -6.001664     -7.190693      3.734023
  H      -4.689746     -6.065315      1.193484
  H      -4.603434     -7.755856      1.762860
  H      -1.420554     -4.315928      1.012144
  H      -3.134828     -4.547453      0.633150
  H      -1.361678     -6.143717      2.564384
  H      -2.225135     -6.789258      1.144332
  C      -2.164295     -2.456132      2.562254
  C      -0.799112     -2.379649      2.855028
  C      -0.146980     -1.146784      2.946223
  C       1.294411     -1.061173      3.303140
  O       1.974311     -0.064056      3.171519
  C       1.917787     -2.310411      3.977903
  O       1.401126     -2.902338      4.884093
  Cl      3.518773     -2.709043      3.347424
  C      -0.854455      0.039763      2.698881
  C      -2.203683     -0.022557      2.386856
  C      -2.879764     -1.256284      2.322631
  C      -4.324958     -1.285306      2.022029
  O      -5.104768     -2.189262      2.153617
  F      -4.771742     -0.088154      1.540300
  C      -6.900591     -4.532990      4.097956
  C      -7.122302     -4.659202      5.473093
  C      -8.226683     -4.063098      6.087812
  C      -8.446561     -4.177965      7.551227
  O      -9.430430     -3.768970      8.137561
  C      -7.293057     -4.767896      8.391376
  O      -6.196755     -4.285198      8.446748
  Cl     -7.792228     -6.159654      9.363683
  C      -9.151284     -3.342326      5.315232
  C      -8.943333     -3.214556      3.951822
  C      -7.830062     -3.802275      3.318836
  C      -7.722519     -3.531034      1.862848
  O      -8.321391     -2.705372      1.242905
  F      -6.858331     -4.375185      1.205817
  C      -2.600429     -4.887421      6.611959
  C      -1.792921     -3.750541      6.701687
  C      -1.472136     -3.189688      7.941559
  C      -0.665635     -1.942835      8.046630
  O      -0.052806     -1.611202      9.039176
  C      -0.748508     -0.965686      6.836040
  O      -1.717397     -0.845277      6.140140
  Cl      0.686411      0.052319      6.668831
  C      -1.911345     -3.805194      9.123753
  C      -2.710941     -4.935991      9.049538
  C      -3.084397     -5.480844      7.806831
  C      -4.065253     -6.584633      7.761419
  O      -4.674980     -7.011588      6.818526
  F      -4.273802     -7.136796      8.993917
  H      -0.263788     -3.309251      3.048093
  H      -0.337421      0.996212      2.772311
  H      -2.760685      0.894439      2.201960
  H      -6.394040     -5.228322      6.051005
  H     -10.012572     -2.882323      5.799726
  H      -9.637065     -2.641032      3.337064
  H      -1.414290     -3.313967      5.778794
  H      -1.643031     -3.370689     10.086592
  H      -3.094800     -5.390540      9.961049
  N      -4.229240     -2.975020      4.995561
  H      -4.299374     -2.214352      5.680643
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.224510299297
  N      -2.761015     -3.742728      2.546725
  C      -2.385319     -4.634630      1.437356
  C      -2.277346     -6.054358      1.962949
  N      -3.432320     -6.335199      2.854445
  C      -4.652556     -6.702870      2.088812
  C      -5.869306     -6.429716      2.945939
  N      -5.708629     -5.107252      3.572986
  Mo     -3.943017     -4.355956      3.996462
  N      -2.917545     -5.386263      5.323688
  C      -2.299021     -6.678101      4.985358
  C      -3.103886     -7.344828      3.892007
  H      -2.261450     -7.331948      5.868085
  H      -1.252845     -6.497841      4.678293
  H      -4.045213     -7.710523      4.320463
  H      -2.563676     -8.197883      3.450197
  H      -6.775423     -6.446194      2.324894
  H      -6.003244     -7.188451      3.737119
  H      -4.691832     -6.065370      1.195272
  H      -4.606399     -7.755642      1.765505
  H      -1.421543     -4.318561      1.010604
  H      -3.136193     -4.548988      0.632813
  H      -1.362903     -6.145462      2.563680
  H      -2.228021     -6.791271      1.144766
  C      -2.162758     -2.457441      2.559962
  C      -0.796916     -2.382313      2.850053
  C      -0.143258     -1.150158      2.939348
  C       1.299216     -1.065940      3.292221
  O       1.977247     -0.066884      3.165853
  C       1.919821     -2.312527      3.974505
  O       1.400813     -2.899135      4.882853
  Cl      3.529217     -2.704460      3.361841
  C      -0.850137      0.037087      2.693556
  C      -2.200026     -0.023900      2.384153
  C      -2.877467     -1.256977      2.321171
  C      -4.322920     -1.284770      2.022052
  O      -5.103100     -2.188609      2.152446
  F      -4.769664     -0.086528      1.542851
  C      -6.899648     -4.530066      4.100522
  C      -7.120712     -4.655440      5.475850
  C      -8.224340     -4.058162      6.090761
  C      -8.443237     -4.171672      7.554419
  O      -9.432139     -3.773929      8.139990
  C      -7.298203     -4.780378      8.392678
  O      -6.193899     -4.316123      8.446220
  Cl     -7.806537     -6.191384      9.332014
  C      -9.148864     -3.337237      5.318251
  C      -8.941660     -3.210513      3.954631
  C      -7.829218     -3.799502      3.321384
  C      -7.722603     -3.529869      1.865030
  O      -8.320694     -2.703800      1.244870
  F      -6.859841     -4.375565      1.208159
  C      -2.599377     -4.886395      6.612141
  C      -1.793241     -3.748503      6.701889
  C      -1.472929     -3.187449      7.941829
  C      -0.669262     -1.938821      8.047153
  O      -0.059992     -1.604501      9.041013
  C      -0.758598     -0.959256      6.839111
  O      -1.728552     -0.843014      6.143999
  Cl      0.671833      0.065018      6.671071
  C      -1.910533     -3.804079      9.124026
  C      -2.708597     -4.935918      9.049823
  C      -3.082215     -5.480642      7.807109
  C      -4.062723     -6.584929      7.762188
  O      -4.676163     -7.009131      6.820420
  F      -4.272410     -7.135159      8.995347
  H      -0.262126     -3.312435      3.042100
  H      -0.331962      0.993022      2.765641
  H      -2.756321      0.893673      2.200027
  H      -6.392538     -5.224762      6.053722
  H     -10.009538     -2.876309      5.802950
  H      -9.635461     -2.637056      3.339889
  H      -1.415802     -3.311059      5.778909
  H      -1.642660     -3.369333     10.086880
  H      -3.091639     -5.391126      9.961349
  N      -4.227441     -2.973184      4.995129
  H      -4.298034     -2.211931      5.679503
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7996.224557641478
  N      -2.761402     -3.742115      2.547398
  C      -2.384728     -4.633334      1.437753
  C      -2.276118     -6.053219      1.962790
  N      -3.431388     -6.335216      2.853569
  C      -4.651032     -6.703323      2.087183
  C      -5.868330     -6.431217      2.943906
  N      -5.708850     -5.108791      3.571337
  Mo     -3.943794     -4.356805      3.996143
  N      -2.918322     -5.386929      5.323553
  C      -2.299044     -6.678347      4.984965
  C      -3.102966     -7.345065      3.890943
  H      -2.261580     -7.332519      5.867465
  H      -1.252821     -6.497420      4.678466
  H      -4.044345     -7.711414      4.318732
  H      -2.562023     -8.197657      3.449137
  H      -6.774265     -6.448240      2.322625
  H      -6.001873     -7.190261      3.734860
  H      -4.690276     -6.065515      1.193866
  H      -4.604061     -7.755953      1.763547
  H      -1.420987     -4.316439      1.011540
  H      -3.135396     -4.547809      0.633014
  H      -1.361945     -6.144053      2.563970
  H      -2.225873     -6.789684      1.144253
  C      -2.163920     -2.456477      2.561721
  C      -0.798624     -2.380414      2.854073
  C      -0.146084     -1.147769      2.945076
  C       1.295506     -1.062673      3.301304
  O       1.975228     -0.065280      3.170886
  C       1.918399     -2.311999      3.976369
  O       1.401561     -2.903407      4.882802
  Cl      3.521356     -2.708226      3.349462
  C      -0.853318      0.039016      2.698159
  C      -2.202647     -0.022898      2.386473
  C      -2.879100     -1.256429      2.322259
  C      -4.324316     -1.285068      2.021760
  O      -5.104252     -2.188999      2.152799
  F      -4.770979     -0.087571      1.540734
  C      -6.900362     -4.532483      4.098616
  C      -7.121907     -4.658737      5.473768
  C      -8.226123     -4.062505      6.088643
  C      -8.445751     -4.177410      7.552084
  O      -9.429959     -3.769468      8.138571
  C      -7.293411     -4.770318      8.391725
  O      -6.195121     -4.291911      8.444862
  Cl     -7.792962     -6.166938      9.356853
  C      -9.150694     -3.341515      5.316235
  C      -8.942929     -3.213739      3.952795
  C      -7.829866     -3.801661      3.319633
  C      -7.722541     -3.530551      1.863600
  O      -8.320540     -2.704077      1.243895
  F      -6.857820     -4.374204      1.206644
  C      -2.600396     -4.887083      6.612030
  C      -1.793442     -3.749806      6.701860
  C      -1.473063     -3.188815      7.941783
  C      -0.667677     -1.941256      8.046989
  O      -0.055827     -1.608762      9.039858
  C      -0.751507     -0.963992      6.836607
  O      -1.720263     -0.844965      6.140290
  Cl      0.682496      0.055340      6.669354
  C      -1.911882     -3.804690      9.123928
  C      -2.710880     -4.935892      9.049624
  C      -3.084159     -5.480763      7.806871
  C      -4.064871     -6.584721      7.761461
  O      -4.675444     -7.010971      6.818790
  F      -4.273892     -7.136356      8.994116
  H      -0.263514     -3.310190      3.046924
  H      -0.335984      0.995309      2.771497
  H      -2.759410      0.894281      2.201778
  H      -6.393642     -5.227952      6.051601
  H     -10.011829     -2.881390      5.800884
  H      -9.636666     -2.640101      3.338152
  H      -1.415122     -3.312901      5.778989
  H      -1.643909     -3.370042     10.086799
  H      -3.094607     -5.390640      9.961090
  N      -4.229001     -2.974537      4.995228
  H      -4.299420     -2.213581      5.679961
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668064-zHf5/orca E -7879.095966648546
  N      -2.761416     -3.741886      2.547350
  C      -2.384836     -4.633048      1.437620
  C      -2.276164     -6.052953      1.962594
  N      -3.431368     -6.334995      2.853450
  C      -4.651040     -6.703136      2.087129
  C      -5.868293     -6.431094      2.943937
  N      -5.708839     -5.108664      3.571357
  Mo     -3.943788     -4.356606      3.996083
  N      -2.918307     -5.386734      5.323494
  C      -2.298945     -6.678088      4.984799
  C      -3.102860     -7.344840      3.890800
  H      -2.261347     -7.332287      5.867276
  H      -1.252764     -6.497048      4.678225
  H      -4.044208     -7.711262      4.318599
  H      -2.561864     -8.197388      3.448973
  H      -6.774288     -6.448142      2.322734
  H      -6.001730     -7.190154      3.734894
  H      -4.690361     -6.065309      1.193830
  H      -4.604044     -7.755759      1.763471
  H      -1.421135     -4.316116      1.011345
  H      -3.135577     -4.547489      0.632953
  H      -1.361946     -6.143804      2.563702
  H      -2.225979     -6.789384      1.144022
  C      -2.163826     -2.456278      2.561780
  C      -0.798600     -2.380294      2.854476
  C      -0.145965     -1.147680      2.945452
  C       1.295538     -1.062611      3.302038
  O       1.975486     -0.065426      3.171171
  C       1.918290     -2.311807      3.977450
  O       1.401686     -2.902515      4.884468
  Cl      3.520705     -2.709112      3.349794
  C      -0.853021      0.039115      2.698107
  C      -2.202295     -0.022720      2.386170
  C      -2.878849     -1.256195      2.322032
  C      -4.324043     -1.284723      2.021368
  O      -5.104101     -2.188514      2.152561
  F      -4.770478     -0.087268      1.540029
  C      -6.900365     -4.532405      4.098658
  C      -7.121936     -4.658579      5.473817
  C      -8.226160     -4.062273      6.088620
  C      -8.445844     -4.177071      7.552061
  O      -9.430010     -3.768939      8.138482
  C      -7.293266     -4.769227      8.391891
  O      -6.195174     -4.290350      8.444867
  Cl     -7.791984     -6.166315      9.356783
  C      -9.150704     -3.341318      5.316145
  C      -8.942962     -3.213719      3.952685
  C      -7.829899     -3.801716      3.319593
  C      -7.722773     -3.531104      1.863457
  O      -8.323681     -2.707333      1.242969
  F      -6.862587     -4.378819      1.205780
  C      -2.600430     -4.887003      6.612016
  C      -1.793461     -3.749753      6.701989
  C      -1.473011     -3.188958      7.941980
  C      -0.667329     -1.941604      8.047306
  O      -0.055508     -1.609287      9.040253
  C      -0.750937     -0.964204      6.837014
  O      -1.720004     -0.844187      6.141295
  Cl      0.683679      0.054185      6.669383
  C      -1.911856     -3.804963      9.124050
  C      -2.710851     -4.936159      9.049600
  C      -3.084095     -5.480900      7.806780
  C      -4.064504     -6.585098      7.761187
  O      -4.674692     -7.011586      6.818377
  F      -4.273416     -7.136989      8.993746
  H      -0.263631     -3.310092      3.047581
  H      -0.335618      0.995375      2.771402
  H      -2.758945      0.894476      2.201214
  H      -6.393713     -5.227785      6.051706
  H     -10.011842     -2.881151      5.800746
  H      -9.636741     -2.640212      3.337963
  H      -1.415070     -3.312796      5.779178
  H      -1.643793     -3.370495     10.086975
  H      -3.094488     -5.391093      9.961012
  N      -4.229064     -2.974328      4.995132
  H      -4.299264     -2.213528      5.680057
