139
Coordinates from ORCA-job /scratch/magstr/orcajob__5661799-QIU5/orca E -6291.218221237298
  N      -3.169582     -3.574849      2.207176
  C      -3.123799     -4.546821      1.144731
  C      -2.567440     -5.853908      1.711988
  N      -3.347672     -6.219032      2.890651
  C      -4.535464     -6.965873      2.513563
  C      -5.582915     -6.838646      3.617250
  N      -5.782773     -5.453379      3.991275
  Mo     -4.011120     -4.404663      3.865310
  N      -2.727455     -5.050085      5.302658
  C      -1.770274     -5.941040      4.702855
  C      -2.530424     -6.955470      3.849873
  H      -1.161114     -6.495055      5.418854
  H      -1.072508     -5.379065      4.059114
  H      -3.184367     -7.506322      4.527590
  H      -1.856829     -7.660864      3.339900
  H      -6.495795     -7.318374      3.240660
  H      -5.258203     -7.426201      4.495693
  H      -4.947653     -6.514485      1.607392
  H      -4.298602     -8.022821      2.309050
  H      -2.508460     -4.234733      0.298992
  H      -4.131367     -4.735071      0.732813
  H      -1.536446     -5.671730      2.024395
  H      -2.572440     -6.663314      0.966015
  C      -0.237404     -1.250543     -3.469064
  C      -0.961571     -1.005934     -2.151191
  C      -1.857450     -2.200239     -1.782809
  N      -2.624728     -2.098920     -0.558158
  C      -3.633015     -1.063029     -0.557826
  C      -4.553431     -1.308520      0.628622
  C      -3.778218     -1.224142      1.938627
  C      -2.615161     -2.251635      1.960418
  C      -1.649350     -1.967777      3.158984
  C      -1.228592     -0.500076      3.384098
  C       0.253179     -0.543043      3.760212
  C       0.783714     -1.703263      2.927065
  C      -0.316304     -2.749358      3.085905
  C      -1.819878     -2.035682      0.646591
  C     -10.577806     -0.258231      5.912704
  C     -10.284259     -1.754257      5.901808
  C      -8.822254     -2.031061      5.548726
  N      -8.572241     -3.435736      5.289287
  C      -8.725900     -4.254974      6.481469
  C      -8.075713     -5.624515      6.281621
  C      -8.108697     -5.994488      4.806477
  C      -7.181463     -5.050238      3.989488
  C      -7.718725     -4.986727      2.522007
  C      -9.143143     -4.415123      2.383805
  C      -9.108258     -3.547470      1.126780
  C      -7.708333     -2.943958      1.158133
  C      -6.831994     -4.110786      1.617348
  C      -7.279467     -3.668057      4.663461
  C      -1.426704     -9.923965      9.705475
  C      -1.994039     -8.564278      9.318235
  C      -2.266814     -8.481380      7.805779
  N      -2.908416     -7.275557      7.329564
  C      -4.322188     -7.156954      7.670115
  C      -4.662424     -5.768757      8.194098
  C      -4.210575     -4.719848      7.184008
  C      -2.723665     -4.873783      6.746626
  C      -1.927040     -3.574779      7.106335
  C      -2.169941     -2.960951      8.504381
  C      -0.831746     -2.339326      8.947465
  C       0.062386     -2.396533      7.708866
  C      -0.399293     -3.679019      7.027643
  C      -2.148362     -6.064526      7.552581
  H       0.396104     -0.402498     -3.720700
  H      -0.953207     -1.396559     -4.275642
  H       0.387710     -2.138898     -3.401665
  H      -1.573599     -0.105340     -2.235440
  H      -0.227333     -0.842857     -1.359302
  H      -2.574308     -2.366091     -2.594096
  H      -1.232444     -3.097170     -1.705337
  H      -3.193382     -0.050185     -0.481187
  H      -4.194338     -1.122834     -1.494467
  H      -5.366080     -0.578919      0.626090
  H      -4.975673     -2.306878      0.532603
  H      -3.405961     -0.206437      2.065892
  H      -4.454551     -1.465328      2.759020
  H      -2.195385     -2.354810      4.026462
  H      -1.334916      0.078332      2.465430
  H      -1.827667     -0.010258      4.152444
  H       0.761946      0.399010      3.554502
  H       0.369391     -0.773355      4.820283
  H       0.882804     -1.400108      1.883414
  H       1.752600     -2.063484      3.273427
  H      -0.163487     -3.272756      4.029278
  H      -0.309472     -3.497369      2.296483
  H      -1.023739     -2.774686      0.548251
  H      -1.340155     -1.045956      0.734796
  H      -9.942545      0.250146      6.635684
  H     -10.396202      0.175488      4.931521
  H     -11.615856     -0.077494      6.181529
  H     -10.515431     -2.172466      6.882535
  H     -10.918182     -2.251190      5.165412
  H      -8.173574     -1.643322      6.359809
  H      -8.582682     -1.478715      4.635062
  H      -9.797618     -4.379491      6.663009
  H      -8.286720     -3.756968      7.366769
  H      -7.036175     -5.608744      6.607321
  H      -8.604830     -6.371525      6.877003
  H      -7.816153     -7.036277      4.688075
  H      -9.130048     -5.889661      4.442605
  H      -7.713532     -6.013116      2.140503
  H      -9.892224     -5.203588      2.302806
  H      -9.379730     -3.804722      3.253300
  H      -9.221563     -4.168802      0.235400
  H      -9.894971     -2.792635      1.119730
  H      -7.675847     -2.125799      1.878980
  H      -7.402759     -2.552620      0.188139
  H      -5.927683     -3.795913      2.162075
  H      -6.518130     -4.682195      0.740956
  H      -6.472878     -3.620426      5.406830
  H      -7.116865     -2.895093      3.913625
  H      -2.128695    -10.716903      9.454799
  H      -1.228357     -9.965607     10.774589
  H      -0.495164    -10.112138      9.175256
  H      -2.923022     -8.387821      9.866060
  H      -1.285684     -7.782729      9.601597
  H      -1.315295     -8.581511      7.271227
  H      -2.900153     -9.323689      7.509786
  H      -4.614682     -7.915480      8.406385
  H      -4.907794     -7.336695      6.756629
  H      -4.190314     -5.608136      9.166576
  H      -5.741310     -5.697790      8.349301
  H      -4.788401     -4.845841      6.258027
  H      -4.402950     -3.730605      7.603087
  H      -2.230205     -2.841444      6.349306
  H      -2.490185     -3.719012      9.217859
  H      -2.948330     -2.197919      8.468147
  H      -0.956276     -1.322259      9.318597
  H      -0.386247     -2.933282      9.747177
  H       1.123054     -2.406372      7.959099
  H      -0.132801     -1.538614      7.063240
  H      -0.033362     -4.529603      7.602202
  H      -0.044646     -3.775739      6.004348
  H      -2.118017     -5.766834      8.613509
  H      -1.118010     -6.277628      7.267720
  N      -4.680588     -2.617522      4.811270
  H      -5.000864     -1.762547      5.263821
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5661799-QIU5/orca E -6291.253015862358
  N      -3.139611     -3.571516      2.244579
  C      -3.093477     -4.549947      1.163491
  C      -2.554131     -5.863078      1.727830
  N      -3.355760     -6.223417      2.915273
  C      -4.564915     -6.960707      2.522956
  C      -5.617821     -6.813141      3.615205
  N      -5.798175     -5.407879      3.988284
  Mo     -4.011340     -4.372552      3.903191
  N      -2.742519     -5.065300      5.332048
  C      -1.780876     -5.988218      4.740681
  C      -2.547062     -6.991229      3.885517
  H      -1.192468     -6.553003      5.472625
  H      -1.053092     -5.448250      4.107002
  H      -3.215654     -7.537678      4.559036
  H      -1.881853     -7.705120      3.369568
  H      -6.537331     -7.274389      3.226657
  H      -5.319262     -7.412494      4.497667
  H      -4.961429     -6.504226      1.607396
  H      -4.337517     -8.022966      2.322213
  H      -2.463963     -4.237756      0.324456
  H      -4.097838     -4.726006      0.731572
  H      -1.518705     -5.695828      2.046635
  H      -2.568536     -6.677020      0.982788
  C      -0.297355     -1.275148     -3.490888
  C      -0.995519     -1.016408     -2.156642
  C      -1.903807     -2.195620     -1.764095
  N      -2.646679     -2.082479     -0.518318
  C      -3.648188     -1.030806     -0.494835
  C      -4.542611     -1.257535      0.717321
  C      -3.723891     -1.190940      2.006689
  C      -2.570226     -2.232827      2.006003
  C      -1.576317     -1.935342      3.184514
  C      -1.141088     -0.462526      3.369556
  C       0.351651     -0.507700      3.723780
  C       0.863626     -1.696990      2.909738
  C      -0.245156     -2.734392      3.109213
  C      -1.806961     -2.035177      0.671260
  C     -10.806105     -0.308986      5.858544
  C     -10.470082     -1.800383      5.844828
  C      -8.994810     -2.041203      5.513521
  N      -8.693449     -3.439125      5.252222
  C      -8.841599     -4.275569      6.441339
  C      -8.138611     -5.622663      6.239956
  C      -8.128775     -5.980464      4.757152
  C      -7.216247     -5.002682      3.959503
  C      -7.716588     -4.955728      2.467495
  C      -9.160438     -4.430490      2.272372
  C      -9.115511     -3.571218      1.002473
  C      -7.734251     -2.918771      1.067737
  C      -6.834371     -4.053552      1.569455
  C      -7.376780     -3.623045      4.647879
  C      -1.377040     -9.968908      9.683361
  C      -1.935362     -8.592539      9.324987
  C      -2.290605     -8.497975      7.829460
  N      -2.931064     -7.271866      7.386084
  C      -4.326805     -7.118404      7.816002
  C      -4.595162     -5.717641      8.357100
  C      -4.179419     -4.678074      7.317653
  C      -2.711895     -4.870358      6.792980
  C      -1.867297     -3.593532      7.114797
  C      -2.044018     -2.970734      8.523892
  C      -0.669017     -2.377511      8.914445
  C       0.179037     -2.460248      7.637427
  C      -0.342053     -3.734294      6.974408
  C      -2.127754     -6.075090      7.566578
  H       0.349972     -0.434567     -3.762267
  H      -1.033231     -1.413878     -4.291211
  H       0.319842     -2.179299     -3.435341
  H      -1.597775     -0.101430     -2.230140
  H      -0.241908     -0.856671     -1.374075
  H      -2.641262     -2.354698     -2.565765
  H      -1.288130     -3.107170     -1.700621
  H      -3.191141     -0.019144     -0.432064
  H      -4.233665     -1.083361     -1.423331
  H      -5.342927     -0.506524      0.738928
  H      -5.004668     -2.247611      0.629856
  H      -3.325687     -0.175421      2.125755
  H      -4.372517     -1.414915      2.862518
  H      -2.117690     -2.277762      4.074845
  H      -1.261935      0.097313      2.433912
  H      -1.732328      0.051737      4.135876
  H       0.867459      0.431043      3.489414
  H       0.484217     -0.713355      4.794059
  H       0.948514     -1.417588      1.851140
  H       1.842902     -2.057221      3.246895
  H      -0.081817     -3.241282      4.066706
  H      -0.255737     -3.508062      2.335081
  H      -1.023235     -2.793932      0.553304
  H      -1.298498     -1.054591      0.751328
  H     -10.194000      0.219230      6.598527
  H     -10.619221      0.139845      4.876542
  H     -11.859539     -0.152331      6.112355
  H     -10.708411     -2.233467      6.824369
  H     -11.082657     -2.316115      5.093854
  H      -8.367449     -1.636675      6.339468
  H      -8.749398     -1.474048      4.604064
  H      -9.915323     -4.438976      6.610166
  H      -8.431791     -3.766663      7.340949
  H      -7.101316     -5.573910      6.589711
  H      -8.651104     -6.396917      6.823915
  H      -7.802300     -7.017131      4.628385
  H      -9.149345     -5.904834      4.367251
  H      -7.667386     -5.988358      2.091185
  H      -9.883900     -5.248608      2.177315
  H      -9.450837     -3.819012      3.132238
  H      -9.179816     -4.208927      0.109632
  H      -9.933130     -2.841575      0.958181
  H      -7.749052     -2.088403      1.785744
  H      -7.402169     -2.519406      0.102574
  H      -5.957409     -3.694150      2.128067
  H      -6.465914     -4.625854      0.708562
  H      -6.586646     -3.547913      5.412680
  H      -7.216748     -2.828642      3.914604
  H      -2.113477    -10.752564      9.471762
  H      -1.117442    -10.020508     10.746034
  H      -0.474613    -10.183450      9.099293
  H      -2.833386     -8.393300      9.925947
  H      -1.195164     -7.820580      9.572862
  H      -1.368115     -8.624549      7.240174
  H      -2.959165     -9.331565      7.567094
  H      -4.587569     -7.870508      8.577290
  H      -4.987922     -7.290596      6.947017
  H      -4.058948     -5.567545      9.304222
  H      -5.664848     -5.615767      8.580495
  H      -4.828050     -4.792051      6.443089
  H      -4.327192     -3.675994      7.732381
  H      -2.191330     -2.852139      6.369331
  H      -2.358590     -3.723790      9.255506
  H      -2.813330     -2.190599      8.513242
  H      -0.753251     -1.352464      9.292305
  H      -0.204410     -2.983276      9.702543
  H       1.254856     -2.492862      7.845559
  H      -0.020272     -1.594120      6.992814
  H       0.027834     -4.599389      7.539346
  H      -0.026566     -3.844697      5.931972
  H      -2.038688     -5.773032      8.627052
  H      -1.111282     -6.312258      7.233421
  N      -4.584189     -2.621686      4.789998
  H      -4.870483     -1.746343      5.232878
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5661799-QIU5/orca E -6291.276557904388
  N      -3.135511     -3.592694      2.241430
  C      -3.083504     -4.567081      1.144397
  C      -2.529995     -5.876539      1.692027
  N      -3.327563     -6.255050      2.889026
  C      -4.547338     -6.997452      2.498691
  C      -5.589754     -6.854936      3.596345
  N      -5.766595     -5.439529      3.974379
  Mo     -3.997098     -4.392576      3.899327
  N      -2.727454     -5.098873      5.301201
  C      -1.747985     -6.023872      4.714132
  C      -2.505045     -7.028968      3.860424
  H      -1.161741     -6.585581      5.452705
  H      -1.012229     -5.483655      4.087449
  H      -3.172444     -7.586448      4.530422
  H      -1.837853     -7.734765      3.332379
  H      -6.512485     -7.311457      3.209133
  H      -5.293590     -7.460951      4.476292
  H      -4.949004     -6.536377      1.584248
  H      -4.313639     -8.058405      2.290744
  H      -2.457536     -4.238590      0.306874
  H      -4.086428     -4.745199      0.707229
  H      -1.491188     -5.708342      2.008032
  H      -2.547154     -6.690742      0.944925
  C      -0.360367     -1.228703     -3.491604
  C      -1.048313     -0.980970     -2.146883
  C      -1.956412     -2.160811     -1.754046
  N      -2.687870     -2.059965     -0.495573
  C      -3.692825     -1.004917     -0.447142
  C      -4.569653     -1.238435      0.777869
  C      -3.727175     -1.192661      2.054839
  C      -2.572220     -2.231731      2.026425
  C      -1.566890     -1.945106      3.196818
  C      -1.133243     -0.469438      3.394403
  C       0.367115     -0.514608      3.732655
  C       0.874647     -1.696771      2.897690
  C      -0.231227     -2.743430      3.095178
  C      -1.827665     -2.027844      0.684672
  C     -10.694326     -0.237145      5.850801
  C     -10.380503     -1.735932      5.855615
  C      -8.916496     -2.009726      5.499319
  N      -8.634315     -3.417490      5.257549
  C      -8.771511     -4.236552      6.466276
  C      -8.082534     -5.594664      6.270874
  C      -8.098154     -5.979706      4.791282
  C      -7.194055     -5.017637      3.963181
  C      -7.704881     -4.985532      2.472516
  C      -9.159142     -4.471157      2.278750
  C      -9.131056     -3.621403      0.997839
  C      -7.751740     -2.956322      1.046756
  C      -6.836671     -4.080260      1.554584
  C      -7.325499     -3.621058      4.631703
  C      -1.404097     -9.949444      9.751945
  C      -1.974548     -8.583849      9.360936
  C      -2.289388     -8.506596      7.855399
  N      -2.936654     -7.290926      7.379487
  C      -4.351872     -7.152062      7.772070
  C      -4.651390     -5.745383      8.288965
  C      -4.217330     -4.707102      7.251651
  C      -2.728129     -4.886528      6.772490
  C      -1.908298     -3.598017      7.101288
  C      -2.126372     -2.967792      8.505884
  C      -0.765447     -2.344928      8.919789
  C       0.112272     -2.423367      7.656634
  C      -0.375315     -3.711849      6.989531
  C      -2.150966     -6.078918      7.566469
  H       0.291326     -0.386234     -3.766698
  H      -1.104568     -1.360066     -4.293171
  H       0.258413     -2.139443     -3.452764
  H      -1.650640     -0.059818     -2.204875
  H      -0.286697     -0.823763     -1.365450
  H      -2.703077     -2.312697     -2.554117
  H      -1.340829     -3.078654     -1.708456
  H      -3.231689      0.008823     -0.381958
  H      -4.290247     -1.046053     -1.372994
  H      -5.368724     -0.481017      0.822459
  H      -5.051185     -2.223730      0.684672
  H      -3.318327     -0.177595      2.180921
  H      -4.351514     -1.419897      2.933794
  H      -2.104489     -2.282323      4.093516
  H      -1.267613      0.102712      2.462750
  H      -1.725073      0.036227      4.171302
  H       0.880824      0.432293      3.506354
  H       0.512625     -0.732731      4.803986
  H       0.945849     -1.401973      1.837099
  H       1.865130     -2.058250      3.214474
  H      -0.055289     -3.267308      4.045692
  H      -0.248958     -3.511353      2.308252
  H      -1.043521     -2.790401      0.549600
  H      -1.308007     -1.050455      0.770348
  H     -10.058133      0.299683      6.572087
  H     -10.519276      0.196896      4.853848
  H     -11.744247     -0.053767      6.123072
  H     -10.608410     -2.151710      6.850221
  H     -11.019575     -2.259514      5.125486
  H      -8.264508     -1.598068      6.307519
  H      -8.674162     -1.459277      4.574211
  H      -9.845889     -4.386785      6.663073
  H      -8.338341     -3.715082      7.352268
  H      -7.036398     -5.543767      6.606285
  H      -8.586340     -6.358049      6.882436
  H      -7.781874     -7.023401      4.669260
  H      -9.127321     -5.905622      4.410498
  H      -7.649862     -6.024386      2.104428
  H      -9.879902     -5.298700      2.199827
  H      -9.452211     -3.853702      3.139767
  H      -9.196254     -4.270532      0.107315
  H      -9.960659     -2.898935      0.948555
  H      -7.767343     -2.117449      1.762916
  H      -7.423577     -2.553636      0.076823
  H      -5.958740     -3.701183      2.098016
  H      -6.459209     -4.659059      0.697125
  H      -6.513573     -3.532136      5.378459
  H      -7.166004     -2.833202      3.885516
  H      -2.123725    -10.752810      9.528067
  H      -1.171080     -9.990944     10.826226
  H      -0.477618    -10.161213      9.194458
  H      -2.895921     -8.390739      9.936043
  H      -1.255916     -7.791522      9.625738
  H      -1.345119     -8.628158      7.291964
  H      -2.936116     -9.358469      7.580285
  H      -4.620236     -7.900878      8.538691
  H      -4.994821     -7.350881      6.891736
  H      -4.145876     -5.578765      9.254595
  H      -5.732516     -5.652002      8.479176
  H      -4.848473     -4.835623      6.364892
  H      -4.391164     -3.695028      7.636467
  H      -2.238473     -2.865068      6.346421
  H      -2.446020     -3.723502      9.239862
  H      -2.916366     -2.204269      8.471458
  H      -0.873533     -1.315898      9.292779
  H      -0.303933     -2.938529      9.724703
  H       1.189001     -2.432709      7.884902
  H      -0.088847     -1.562026      6.997958
  H      -0.000491     -4.571707      7.569734
  H      -0.032821     -3.827866      5.951453
  H      -2.087272     -5.759411      8.626876
  H      -1.119283     -6.305013      7.265168
  N      -4.508252     -2.733227      4.714700
  H      -4.777017     -1.847359      5.147600
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5661799-QIU5/orca E -6291.287395710359
  N      -3.130398     -3.589584      2.259412
  C      -3.075914     -4.559957      1.158311
  C      -2.522852     -5.868863      1.695239
  N      -3.321796     -6.256805      2.889928
  C      -4.545971     -6.994438      2.494316
  C      -5.586641     -6.847803      3.588037
  N      -5.756286     -5.429242      3.966633
  Mo     -4.002250     -4.371566      3.920879
  N      -2.743701     -5.108134      5.294790
  C      -1.753579     -6.034345      4.722956
  C      -2.500335     -7.036585      3.862440
  H      -1.181522     -6.593854      5.476691
  H      -1.004577     -5.494046      4.113115
  H      -3.174063     -7.601898      4.519855
  H      -1.831151     -7.735764      3.327874
  H      -6.514794     -7.294780      3.200288
  H      -5.301731     -7.454902      4.470280
  H      -4.938163     -6.529474      1.577553
  H      -4.311477     -8.055182      2.284609
  H      -2.448159     -4.222472      0.325386
  H      -4.077725     -4.730679      0.716016
  H      -1.483974     -5.708486      2.015933
  H      -2.542886     -6.682408      0.946961
  C      -0.391066     -1.245775     -3.479370
  C      -1.065527     -0.992471     -2.129792
  C      -1.985777     -2.159484     -1.731344
  N      -2.703585     -2.053312     -0.465338
  C      -3.694459     -0.984205     -0.405963
  C      -4.556749     -1.196677      0.831900
  C      -3.694114     -1.169551      2.093774
  C      -2.555733     -2.222650      2.052486
  C      -1.530613     -1.959398      3.206754
  C      -1.054333     -0.492831      3.393912
  C       0.448723     -0.577696      3.713262
  C       0.912738     -1.776811      2.876193
  C      -0.218430     -2.794090      3.089010
  C      -1.826561     -2.035261      0.702736
  C     -10.734273     -0.270652      5.863652
  C     -10.408374     -1.765866      5.855433
  C      -8.944758     -2.026910      5.494707
  N      -8.648729     -3.430409      5.246902
  C      -8.779850     -4.255559      6.453527
  C      -8.076157     -5.605222      6.251483
  C      -8.082443     -5.981426      4.770692
  C      -7.189865     -5.004411      3.953066
  C      -7.688263     -4.966915      2.463251
  C      -9.153471     -4.480111      2.265834
  C      -9.136085     -3.616365      0.994111
  C      -7.769802     -2.924900      1.058952
  C      -6.833357     -4.034937      1.559414
  C      -7.332851     -3.613767      4.627685
  C      -1.372970     -9.919245      9.749583
  C      -1.960520     -8.562094      9.357654
  C      -2.285458     -8.490447      7.855315
  N      -2.945771     -7.281363      7.379900
  C      -4.358415     -7.150844      7.790114
  C      -4.661720     -5.742488      8.298382
  C      -4.243040     -4.709674      7.249816
  C      -2.753735     -4.878441      6.769580
  C      -1.943898     -3.586306      7.087155
  C      -2.156681     -2.955899      8.494626
  C      -0.797788     -2.316928      8.893648
  C       0.068860     -2.388969      7.621235
  C      -0.412099     -3.682075      6.957577
  C      -2.164399     -6.064906      7.555711
  H       0.271863     -0.413855     -3.762001
  H      -1.141214     -1.366351     -4.278326
  H       0.216141     -2.165731     -3.450224
  H      -1.654966     -0.061445     -2.179123
  H      -0.296901     -0.842522     -1.352774
  H      -2.740547     -2.300904     -2.526641
  H      -1.383484     -3.087351     -1.694900
  H      -3.217892      0.023881     -0.352351
  H      -4.301744     -1.019229     -1.325966
  H      -5.339159     -0.421528      0.888702
  H      -5.069502     -2.167095      0.745076
  H      -3.261996     -0.162395      2.212515
  H      -4.299780     -1.379218      2.989388
  H      -2.067517     -2.267830      4.114289
  H      -1.185230      0.081439      2.461887
  H      -1.626969      0.031096      4.173663
  H       0.986602      0.354676      3.480668
  H       0.602251     -0.796292      4.783995
  H       0.976626     -1.485601      1.813259
  H       1.899710     -2.163045      3.175604
  H      -0.044208     -3.325628      4.036595
  H      -0.268557     -3.562503      2.303429
  H      -1.054965     -2.809505      0.558743
  H      -1.284449     -1.068350      0.780461
  H     -10.102208      0.268684      6.587980
  H     -10.563998      0.175736      4.870373
  H     -11.785130     -0.093158      6.138572
  H     -10.633308     -2.193884      6.846501
  H     -11.045903     -2.290937      5.123656
  H      -8.292897     -1.611314      6.302865
  H      -8.705200     -1.470012      4.571984
  H      -9.852439     -4.414957      6.653789
  H      -8.351019     -3.731729      7.341073
  H      -7.031808     -5.542623      6.592040
  H      -8.568915     -6.378080      6.861013
  H      -7.754503     -7.020848      4.637409
  H      -9.111312     -5.919599      4.383756
  H      -7.610629     -6.000808      2.085586
  H      -9.858346     -5.321353      2.180499
  H      -9.462662     -3.877810      3.133724
  H      -9.183224     -4.256949      0.095291
  H      -9.982074     -2.912456      0.944759
  H      -7.806057     -2.096802      1.788651
  H      -7.439655     -2.495539      0.100656
  H      -5.965609     -3.639930      2.106943
  H      -6.433375     -4.597404      0.700584
  H      -6.522474     -3.511957      5.374230
  H      -7.175624     -2.816522      3.889467
  H      -2.084089    -10.733391      9.533245
  H      -1.130668     -9.959713     10.822441
  H      -0.447231    -10.126887      9.187470
  H      -2.880653     -8.375949      9.938757
  H      -1.252394     -7.758260      9.619110
  H      -1.343986     -8.608320      7.285032
  H      -2.924653     -9.350362      7.585078
  H      -4.607791     -7.895815      8.567395
  H      -5.014589     -7.367060      6.923151
  H      -4.151681     -5.564949      9.260402
  H      -5.742446     -5.653049      8.496142
  H      -4.886760     -4.851346      6.373058
  H      -4.425892     -3.690031      7.611812
  H      -2.294994     -2.856835      6.337508
  H      -2.462288     -3.713106      9.233940
  H      -2.959316     -2.204792      8.465122
  H      -0.911171     -1.289139      9.269758
  H      -0.321727     -2.904977      9.694903
  H       1.148621     -2.383084      7.836902
  H      -0.147642     -1.529702      6.963548
  H      -0.022078     -4.539958      7.532784
  H      -0.077844     -3.797503      5.916207
  H      -2.085987     -5.738661      8.614428
  H      -1.133999     -6.286067      7.243801
  N      -4.444155     -2.800389      4.652630
  H      -4.682607     -1.900028      5.065671
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5661799-QIU5/orca E -6291.290251936065
  N      -3.093082     -3.607179      2.278388
  C      -3.031802     -4.560619      1.168960
  C      -2.476293     -5.872492      1.691116
  N      -3.284042     -6.284696      2.867565
  C      -4.494201     -7.025341      2.442761
  C      -5.563718     -6.886590      3.508140
  N      -5.743424     -5.473522      3.893215
  Mo     -4.005053     -4.397754      3.923015
  N      -2.781836     -5.169989      5.300469
  C      -1.762133     -6.068325      4.742740
  C      -2.465792     -7.064909      3.838739
  H      -1.209443     -6.632922      5.505287
  H      -1.002328     -5.503356      4.170596
  H      -3.140044     -7.664625      4.463395
  H      -1.768501     -7.733906      3.301690
  H      -6.482158     -7.329408      3.094049
  H      -5.304305     -7.498420      4.394554
  H      -4.861473     -6.560002      1.516655
  H      -4.249852     -8.084477      2.235482
  H      -2.402391     -4.209769      0.343942
  H      -4.032163     -4.728265      0.721550
  H      -1.442662     -5.712414      2.027153
  H      -2.481687     -6.674860      0.930369
  C      -0.576167     -1.067040     -3.472912
  C      -1.205065     -0.862877     -2.095000
  C      -2.100999     -2.049892     -1.702875
  N      -2.771532     -1.993385     -0.409342
  C      -3.769547     -0.937574     -0.284342
  C      -4.574444     -1.166857      0.988481
  C      -3.653436     -1.177696      2.206789
  C      -2.524698     -2.234429      2.093818
  C      -1.453478     -2.018104      3.212691
  C      -0.918922     -0.571729      3.403162
  C       0.584732     -0.717348      3.687895
  C       0.984660     -1.916083      2.820018
  C      -0.177602     -2.894971      3.038427
  C      -1.849695     -2.007330      0.722765
  C     -10.570116     -0.220863      5.883900
  C     -10.276951     -1.721067      5.854243
  C      -8.835803     -2.010546      5.433835
  N      -8.573271     -3.421795      5.194625
  C      -8.685753     -4.227437      6.415046
  C      -8.025661     -5.598148      6.211111
  C      -8.068573     -5.987337      4.735802
  C      -7.171314     -5.036912      3.892454
  C      -7.668269     -5.009311      2.405348
  C      -9.146562     -4.570127      2.198798
  C      -9.144728     -3.700118      0.931333
  C      -7.802463     -2.965252      1.015601
  C      -6.837598     -4.049837      1.511554
  C      -7.277728     -3.635028      4.545996
  C      -1.393106     -9.836646      9.915442
  C      -2.009081     -8.506923      9.481493
  C      -2.309343     -8.479353      7.973196
  N      -2.981716     -7.295803      7.455954
  C      -4.396915     -7.173316      7.855171
  C      -4.729158     -5.753205      8.303038
  C      -4.308265     -4.756158      7.223467
  C      -2.811926     -4.910275      6.771287
  C      -2.031461     -3.595750      7.062850
  C      -2.223883     -2.959338      8.470414
  C      -0.875393     -2.275646      8.823368
  C      -0.042413     -2.335213      7.529125
  C      -0.503466     -3.646437      6.889859
  C      -2.214862     -6.066637      7.596043
  H       0.069167     -0.221956     -3.753258
  H      -1.350846     -1.170379     -4.249098
  H       0.039146     -1.980526     -3.494747
  H      -1.801668      0.064029     -2.093048
  H      -0.411985     -0.729671     -1.341015
  H      -2.881976     -2.173008     -2.474547
  H      -1.491587     -2.972778     -1.719633
  H      -3.302034      0.074805     -0.243156
  H      -4.417588     -0.966801     -1.175285
  H      -5.338859     -0.380457      1.098758
  H      -5.111726     -2.123801      0.905195
  H      -3.206944     -0.176905      2.322712
  H      -4.217755     -1.395076      3.124042
  H      -1.966676     -2.319888      4.135783
  H      -1.049862      0.018687      2.482202
  H      -1.454088     -0.036456      4.200654
  H       1.152804      0.197815      3.463146
  H       0.750933     -0.962549      4.750908
  H       1.035283     -1.606924      1.762351
  H       1.962797     -2.343078      3.087830
  H       0.002746     -3.459461      3.964187
  H      -0.278058     -3.638459      2.235622
  H      -1.083154     -2.773411      0.526733
  H      -1.305290     -1.042385      0.804783
  H      -9.898512      0.300993      6.583449
  H     -10.430831      0.228794      4.888429
  H     -11.603508     -0.021360      6.202122
  H     -10.472868     -2.151955      6.849268
  H     -10.953901     -2.227466      5.146367
  H      -8.142251     -1.593804      6.205359
  H      -8.627687     -1.471111      4.494054
  H      -9.753893     -4.352878      6.654549
  H      -8.213929     -3.703251      7.279443
  H      -6.974160     -5.563378      6.532367
  H      -8.527262     -6.350748      6.837335
  H      -7.766685     -7.033544      4.606641
  H      -9.102814     -5.909338      4.368651
  H      -7.555627     -6.037753      2.023996
  H      -9.824152     -5.432060      2.109764
  H      -9.479339     -3.981264      3.066120
  H      -9.162038     -4.335721      0.029010
  H     -10.012303     -3.025017      0.876099
  H      -7.872139     -2.149740      1.755790
  H      -7.472359     -2.511124      0.069465
  H      -5.981190     -3.634228      2.060988
  H      -6.419434     -4.596249      0.652038
  H      -6.444923     -3.523658      5.265425
  H      -7.131850     -2.853407      3.789123
  H      -2.077000    -10.674510      9.707327
  H      -1.167768     -9.846869     10.991678
  H      -0.453525    -10.033639      9.375001
  H      -2.942265     -8.330273     10.042969
  H      -1.328191     -7.678608      9.735643
  H      -1.357902     -8.596805      7.421216
  H      -2.928308     -9.356601      7.714731
  H      -4.634464     -7.889304      8.661952
  H      -5.045412     -7.437408      6.996328
  H      -4.240629     -5.531756      9.266075
  H      -5.813729     -5.673033      8.478564
  H      -4.940281     -4.937968      6.344133
  H      -4.513488     -3.725896      7.541058
  H      -2.423108     -2.880394      6.320156
  H      -2.484525     -3.717127      9.224635
  H      -3.050097     -2.234780      8.457558
  H      -1.007874     -1.249373      9.194710
  H      -0.360170     -2.840953      9.615579
  H       1.041300     -2.294024      7.713790
  H      -0.300678     -1.489722      6.868828
  H      -0.072469     -4.488249      7.457617
  H      -0.196155     -3.760462      5.841713
  H      -2.139114     -5.707034      8.644077
  H      -1.181944     -6.286177      7.295882
  N      -4.455312     -2.831933      4.647793
  H      -4.689281     -1.929090      5.056649
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5661799-QIU5/orca E -6291.292485661373
  N      -3.117275     -3.576677      2.241566
  C      -3.072940     -4.532815      1.142139
  C      -2.505278     -5.839834      1.652972
  N      -3.294966     -6.262514      2.829879
  C      -4.505952     -6.999817      2.416685
  C      -5.569056     -6.854585      3.484867
  N      -5.747950     -5.444821      3.862704
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  H      -3.126028     -7.662587      4.394876
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  H      -2.461490     -4.182071      0.304610
  H      -4.081886     -4.704338      0.714290
  H      -1.469745     -5.676919      1.980895
  H      -2.510665     -6.639862      0.889091
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  C      -3.576554     -1.106538      2.107742
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  C       0.997446     -2.002312      2.836416
  C      -0.199693     -2.946160      3.008811
  C      -1.788945     -2.051918      0.687663
  C     -10.610343     -0.338241      6.163854
  C     -10.303628     -1.829337      6.045038
  C      -8.876986     -2.079548      5.560170
  N      -8.596647     -3.477788      5.271263
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  C      -7.695760     -4.950056      2.430011
  C      -9.181514     -4.524322      2.256845
  C      -9.204567     -3.613170      1.020161
  C      -7.869918     -2.867765      1.115448
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  N      -2.964126     -7.286457      7.428430
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  H       0.314422     -0.404443     -3.747351
  H      -1.124056     -1.303956     -4.269906
  H       0.209912     -2.153774     -3.467270
  H      -1.585974     -0.022864     -2.141426
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  H       1.954308     -2.462465      3.121448
  H      -0.055528     -3.543215      3.918471
  H      -0.307551     -3.663609      2.185174
  H      -1.047907     -2.848762      0.526655
  H      -1.206462     -1.109344      0.760219
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  H     -10.511162      0.166057      5.191089
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  H     -10.462597     -2.315741      7.019852
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  H      -8.715029     -1.510564      4.629448
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  H      -0.361428     -9.920717      9.381635
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  H      -1.353374     -7.612592      9.740532
  H      -1.295869     -8.528542      7.419992
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  H      -5.015087     -7.515591      6.961042
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  H      -1.246596     -1.154988      9.157231
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  H      -0.485422     -1.392013      6.845304
  H      -0.157213     -4.372727      7.465486
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  H      -1.194632     -6.226799      7.273221
  N      -4.429598     -2.768647      4.639960
  H      -4.617884     -1.853532      5.043936
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5661799-QIU5/orca E -6291.292613875579
  N      -3.026220     -3.620584      2.275587
  C      -2.993163     -4.579070      1.184090
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  Mo     -3.982329     -4.364285      3.956020
  N      -2.814651     -5.251206      5.297730
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  C      -2.482646     -7.109343      3.816511
  H      -1.299808     -6.738288      5.550257
  H      -0.999916     -5.588130      4.243031
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  H      -1.417349     -5.743369      2.047770
  H      -2.441614     -6.687749      0.926625
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  C      -7.638080     -4.867886      2.381606
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  C      -9.182558     -3.540041      1.005297
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  H       0.139629     -0.297083     -3.792262
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  H     -10.471417     -2.327734      6.950152
  H     -10.977054     -2.250389      5.261475
  H      -8.145204     -1.675533      6.298510
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  H      -7.001498     -5.697738      6.474320
  H      -8.569714     -6.471139      6.684733
  H      -7.742579     -7.012646      4.436009
  H      -9.074983     -5.885920      4.247721
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  H      -9.781956     -5.356954      2.101494
  H      -9.471527     -3.945533      3.120470
  H      -9.186263     -4.121700      0.068911
  H     -10.076757     -2.900773      0.995822
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  H      -5.995832     -3.421837      2.085020
  H      -6.438386     -4.314433      0.639990
  H      -6.456051     -3.526845      5.330143
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  H      -1.101098     -9.820450     11.024314
  H      -0.388810     -9.971041      9.407991
  H      -2.933952     -8.365337     10.092829
  H      -1.352150     -7.654817      9.778402
  H      -1.358062     -8.594230      7.462889
  H      -2.909944     -9.377201      7.764566
  H      -4.605610     -7.883554      8.773835
  H      -5.063865     -7.525651      7.096296
  H      -4.265558     -5.506146      9.258867
  H      -5.837135     -5.699552      8.488366
  H      -4.970969     -5.061830      6.307847
  H      -4.584383     -3.783892      7.443175
  H      -2.501570     -2.930469      6.271937
  H      -2.626329     -3.684175      9.198082
  H      -3.209866     -2.247350      8.368750
  H      -1.214241     -1.182956      9.124305
  H      -0.541358     -2.738789      9.613823
  H       0.898357     -2.220104      7.736610
  H      -0.435070     -1.486633      6.826378
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  H      -2.140581     -5.705100      8.645140
  H      -1.209427     -6.301524      7.296249
  N      -4.319290     -2.763757      4.676806
  H      -4.450813     -1.837603      5.076940
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5661799-QIU5/orca E -6291.293309089820
  N      -3.099255     -3.591940      2.257510
  C      -3.066274     -4.558314      1.171585
  C      -2.490474     -5.860288      1.688898
  N      -3.290365     -6.288839      2.853148
  C      -4.505923     -7.005416      2.434336
  C      -5.576815     -6.842106      3.489420
  N      -5.742869     -5.431565      3.845582
  Mo     -4.029401     -4.334155      3.959850
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  C      -2.488122     -7.063852      3.821811
  H      -1.298748     -6.666529      5.545045
  H      -1.025175     -5.519311      4.225420
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  H      -4.856512     -6.544826      1.500114
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  H      -2.474689     -6.658158      0.921920
  C      -0.363714     -1.097869     -3.445391
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  N      -2.688723     -2.024905     -0.482135
  C      -3.695716     -0.978476     -0.408854
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  C       0.557597     -0.699181      3.692591
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  H      -4.228803     -1.308094      2.996806
  H      -2.038950     -2.186396      4.101907
  H      -0.961965     -0.005537      2.322910
  H      -1.481035      0.086132      4.006737
  H       1.174441      0.181683      3.462070
  H       0.637176     -0.881710      4.776602
  H       1.109995     -1.717851      1.863343
  H       1.917249     -2.398950      3.290442
  H      -0.123377     -3.432523      4.066257
  H      -0.306650     -3.658273      2.337877
  H      -1.042723     -2.807106      0.515487
  H      -1.249761     -1.076115      0.758899
  H      -9.859698      0.273570      6.718893
  H     -10.488558      0.236216      5.060142
  H     -11.581032     -0.047717      6.431024
  H     -10.408907     -2.187201      6.964522
  H     -10.989119     -2.230721      5.297684
  H      -8.122142     -1.553823      6.167455
  H      -8.725124     -1.480927      4.496528
  H      -9.654499     -4.306390      6.789272
  H      -8.068726     -3.666196      7.286077
  H      -6.924318     -5.579393      6.553804
  H      -8.486314     -6.331871      6.865574
  H      -7.741755     -7.000736      4.622563
  H      -9.085931     -5.888808      4.425218
  H      -7.654494     -6.035600      2.082780
  H      -9.900300     -5.374882      2.271248
  H      -9.470834     -3.892992      3.138951
  H      -9.307971     -4.376605      0.111426
  H     -10.090637     -3.018874      0.943662
  H      -7.898100     -2.165658      1.702700
  H      -7.588274     -2.584668      0.010686
  H      -6.009023     -3.689969      1.953004
  H      -6.557335     -4.683648      0.613588
  H      -6.445240     -3.438408      5.241070
  H      -7.192603     -2.816597      3.784478
  H      -1.875871    -10.717056      9.576568
  H      -0.965502     -9.885811     10.854344
  H      -0.302185     -9.985143      9.211533
  H      -2.841355     -8.425834     10.020726
  H      -1.276375     -7.690201      9.672096
  H      -1.349486     -8.575558      7.335365
  H      -2.888392     -9.375653      7.667642
  H      -4.559889     -7.906531      8.771296
  H      -5.070846     -7.531730      7.111162
  H      -4.221482     -5.531954      9.274976
  H      -5.815613     -5.726382      8.549909
  H      -5.000636     -5.068612      6.345265
  H      -4.618922     -3.792904      7.484672
  H      -2.562595     -2.883669      6.346880
  H      -2.574342     -3.766553      9.240171
  H      -3.200005     -2.298576      8.496457
  H      -1.187799     -1.248780      9.228636
  H      -0.481989     -2.818835      9.622728
  H       0.882684     -2.196256      7.718433
  H      -0.494997     -1.442238      6.891442
  H      -0.157238     -4.436469      7.443481
  H      -0.313441     -3.687818      5.842464
  H      -2.132793     -5.715606      8.624734
  H      -1.213079     -6.274141      7.248592
  N      -4.365860     -2.727268      4.674267
  H      -4.486903     -1.796373      5.067434
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5661799-QIU5/orca E -6291.293150386550
  N      -3.135629     -3.564311      2.274296
  C      -3.107333     -4.525569      1.179340
  C      -2.500976     -5.821978      1.683869
  N      -3.269048     -6.266427      2.868734
  C      -4.479495     -7.012104      2.475491
  C      -5.539078     -6.860839      3.545562
  N      -5.722810     -5.446214      3.891041
  Mo     -4.024662     -4.325238      3.989377
  N      -2.802989     -5.178710      5.315957
  C      -1.756584     -6.034175      4.758214
  C      -2.430117     -7.024957      3.825006
  H      -1.217658     -6.605898      5.524534
  H      -0.998307     -5.445913      4.206630
  H      -3.083263     -7.668901      4.430129
  H      -1.707882     -7.663576      3.282769
  H      -6.461161     -7.319048      3.154863
  H      -5.263591     -7.446881      4.446545
  H      -4.856594     -6.566832      1.543677
  H      -4.241404     -8.075368      2.279416
  H      -2.532731     -4.169595      0.316202
  H      -4.124313     -4.726024      0.780559
  H      -1.465841     -5.630745      2.000862
  H      -2.489366     -6.617666      0.914242
  C      -0.541493     -1.083319     -3.481433
  C      -1.169261     -0.871168     -2.105364
  C      -2.115424     -2.026616     -1.736754
  N      -2.789936     -1.968359     -0.444186
  C      -3.757554     -0.887803     -0.317563
  C      -4.551808     -1.070828      0.968655
  C      -3.620852     -1.110484      2.178521
  C      -2.537378     -2.210006      2.067999
  C      -1.446924     -2.011232      3.169761
  C      -0.930977     -0.565027      3.409780
  C       0.565050     -0.711816      3.720159
  C       0.994525     -1.857399      2.797615
  C      -0.162083     -2.859244      2.931414
  C      -1.866757     -2.021286      0.685038
  C     -10.556420     -0.166797      5.840198
  C     -10.257763     -1.664946      5.836488
  C      -8.840812     -1.958822      5.348390
  N      -8.555104     -3.378156      5.184131
  C      -8.591913     -4.112139      6.453749
  C      -7.967670     -5.507178      6.287185
  C      -8.028170     -5.945867      4.827870
  C      -7.156699     -5.024693      3.923808
  C      -7.682692     -5.081842      2.448798
  C      -9.163980     -4.654237      2.239001
  C      -9.182512     -3.887275      0.907932
  C      -7.841636     -3.146358      0.916441
  C      -6.867426     -4.191114      1.476499
  C      -7.273930     -3.593569      4.506257
  C      -1.328006     -9.922762      9.762666
  C      -1.986240     -8.591151      9.407542
  C      -2.348465     -8.513495      7.914419
  N      -3.029945     -7.308590      7.461133
  C      -4.422609     -7.184138      7.931176
  C      -4.739369     -5.750835      8.349506
  C      -4.336023     -4.784312      7.238853
  C      -2.839562     -4.922893      6.795498
  C      -2.060449     -3.620453      7.120908
  C      -2.307783     -2.982137      8.518626
  C      -0.970966     -2.305667      8.923153
  C      -0.080770     -2.386552      7.670094
  C      -0.528045     -3.697494      7.022279
  C      -2.244246     -6.092656      7.603555
  H       0.136958     -0.260715     -3.751639
  H      -1.313901     -1.150018     -4.264437
  H       0.039995     -2.018898     -3.511904
  H      -1.724118      0.081276     -2.091791
  H      -0.375169     -0.781566     -1.345711
  H      -2.896334     -2.105132     -2.514533
  H      -1.543578     -2.973343     -1.770382
  H      -3.268760      0.116154     -0.304268
  H      -4.419574     -0.912605     -1.199329
  H      -5.277585     -0.248450      1.075900
  H      -5.128427     -2.005311      0.901557
  H      -3.125572     -0.129250      2.271894
  H      -4.193482     -1.281760      3.101507
  H      -1.932106     -2.356438      4.093140
  H      -1.050610      0.052696      2.505299
  H      -1.485376     -0.057949      4.213362
  H       1.131734      0.218667      3.563295
  H       0.708307     -1.012649      4.772301
  H       1.063597     -1.488125      1.759548
  H       1.972242     -2.289504      3.059571
  H       0.021056     -3.508235      3.799588
  H      -0.252257     -3.529665      2.065205
  H      -1.136698     -2.822260      0.484435
  H      -1.274334     -1.085342      0.757305
  H      -9.853454      0.377670      6.490440
  H     -10.468586      0.258874      4.827979
  H     -11.573872      0.040031      6.202874
  H     -10.401564     -2.068584      6.851592
  H     -10.970536     -2.195841      5.182999
  H      -8.109484     -1.477871      6.044343
  H      -8.697906     -1.477389      4.365517
  H      -9.640805     -4.201066      6.776730
  H      -8.052598     -3.546211      7.250714
  H      -6.916097     -5.496040      6.606337
  H      -8.485615     -6.227442      6.938039
  H      -7.722241     -6.995205      4.731223
  H      -9.069302     -5.894285      4.478610
  H      -7.583985     -6.133293      2.128968
  H      -9.849350     -5.514350      2.241025
  H      -9.472356     -3.990116      3.060139
  H      -9.212352     -4.590927      0.057449
  H     -10.052467     -3.219478      0.811884
  H      -7.903031     -2.279926      1.597539
  H      -7.531604     -2.762888     -0.067085
  H      -5.995164     -3.745345      1.975390
  H      -6.464478     -4.801490      0.652602
  H      -6.424172     -3.403736      5.188426
  H      -7.176849     -2.849662      3.703077
  H      -2.001007    -10.767964      9.546460
  H      -1.059626     -9.974109     10.828138
  H      -0.406248    -10.078488      9.179330
  H      -2.895546     -8.451095     10.015899
  H      -1.309166     -7.759508      9.663576
  H      -1.421489     -8.621331      7.320849
  H      -2.983670     -9.379644      7.654843
  H      -4.611442     -7.871787      8.775419
  H      -5.113196     -7.481524      7.116827
  H      -4.225770     -5.509556      9.294469
  H      -5.818213     -5.660152      8.552143
  H      -4.966572     -4.999142      6.365201
  H      -4.558984     -3.746805      7.520867
  H      -2.405665     -2.898975      6.361586
  H      -2.605249     -3.734115      9.265234
  H      -3.128371     -2.251640      8.469765
  H      -1.109374     -1.275201      9.281318
  H      -0.495874     -2.867071      9.743632
  H       0.994221     -2.350343      7.902222
  H      -0.301152     -1.547625      6.988092
  H      -0.137887     -4.543630      7.614212
  H      -0.172646     -3.823726      5.990744
  H      -2.141838     -5.749789      8.655031
  H      -1.216813     -6.317716      7.285436
  N      -4.372305     -2.735120      4.714121
  H      -4.496973     -1.806788      5.113139
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5661799-QIU5/orca E -6291.293868800167
  N      -3.137870     -3.529621      2.274812
  C      -3.115195     -4.488570      1.176511
  C      -2.503200     -5.786603      1.670316
  N      -3.255617     -6.235750      2.863195
  C      -4.468495     -6.988722      2.489651
  C      -5.515150     -6.833544      3.574792
  N      -5.705256     -5.415072      3.907724
  Mo     -4.003423     -4.298338      3.997941
  N      -2.766718     -5.155310      5.311504
  C      -1.717597     -5.993818      4.731204
  C      -2.394689     -6.988904      3.804065
  H      -1.156037     -6.563479      5.480842
  H      -0.977481     -5.392369      4.168898
  H      -3.031045     -7.641270      4.417084
  H      -1.673179     -7.617911      3.249063
  H      -6.438951     -7.304787      3.205192
  H      -5.219371     -7.406215      4.477125
  H      -4.861512     -6.552324      1.560180
  H      -4.229001     -8.052631      2.298213
  H      -2.548109     -4.127403      0.310092
  H      -4.133601     -4.689566      0.783778
  H      -1.464935     -5.594679      1.976058
  H      -2.500588     -6.579598      0.897988
  C      -0.505688     -1.174898     -3.496141
  C      -1.140208     -0.932756     -2.127818
  C      -2.079842     -2.085235     -1.734053
  N      -2.762275     -1.997170     -0.447520
  C      -3.737340     -0.918849     -0.353439
  C      -4.538630     -1.073376      0.933086
  C      -3.614005     -1.075416      2.147683
  C      -2.532656     -2.180373      2.065632
  C      -1.451453     -1.980454      3.177333
  C      -0.861607     -0.553914      3.353084
  C       0.619108     -0.764657      3.699785
  C       1.000023     -1.980535      2.848497
  C      -0.211979     -2.909651      3.014398
  C      -1.847126     -2.016456      0.689159
  C     -10.683392     -0.277143      5.879670
  C     -10.366858     -1.771009      5.825013
  C      -8.923395     -2.028724      5.397892
  N      -8.615174     -3.435527      5.180487
  C      -8.702362     -4.226366      6.411707
  C      -8.047581     -5.603669      6.214020
  C      -8.031838     -5.981713      4.735814
  C      -7.145672     -5.006263      3.908964
  C      -7.641848     -4.989258      2.420321
  C      -9.152402     -4.674229      2.218867
  C      -9.225985     -3.819241      0.945903
  C      -7.962487     -2.959785      1.035897
  C      -6.899996     -3.948065      1.538948
  C      -7.300065     -3.608996      4.557693
  C      -1.371549     -9.904597      9.809061
  C      -2.007268     -8.565773      9.438886
  C      -2.364222     -8.497101      7.943986
  N      -3.027299     -7.286800      7.477864
  C      -4.421941     -7.142478      7.935690
  C      -4.733394     -5.698300      8.324498
  C      -4.298360     -4.747264      7.211070
  C      -2.797510     -4.906714      6.791245
  C      -2.007540     -3.607742      7.114202
  C      -2.201811     -3.001574      8.534423
  C      -0.851732     -2.330503      8.903662
  C      -0.011519     -2.374417      7.614441
  C      -0.479132     -3.669772      6.948466
  C      -2.227862     -6.079747      7.617294
  H       0.168011     -0.354432     -3.783745
  H      -1.274863     -1.266134     -4.279695
  H       0.082023     -2.106915     -3.500797
  H      -1.702040      0.015581     -2.140471
  H      -0.349532     -0.818907     -1.368037
  H      -2.856113     -2.189351     -2.513283
  H      -1.500771     -3.027877     -1.739003
  H      -3.253787      0.087489     -0.362109
  H      -4.394181     -0.969433     -1.237710
  H      -5.272276     -0.255131      1.015135
  H      -5.103252     -2.016420      0.889209
  H      -3.121459     -0.091199      2.217667
  H      -4.188600     -1.225367      3.071261
  H      -1.973103     -2.248268      4.106362
  H      -0.930849      0.021020      2.415629
  H      -1.400785      0.023641      4.118175
  H       1.238451      0.123761      3.503350
  H       0.728960     -1.014924      4.769286
  H       1.105916     -1.672958      1.793833
  H       1.948004     -2.449786      3.152112
  H      -0.081818     -3.515660      3.922535
  H      -0.323764     -3.623367      2.185892
  H      -1.110143     -2.816890      0.514014
  H      -1.264128     -1.073602      0.747624
  H     -10.021221      0.243895      6.589002
  H     -10.549158      0.194097      4.893148
  H     -11.720497     -0.097419      6.198158
  H     -10.556737     -2.220786      6.812839
  H     -11.038998     -2.278785      5.112952
  H      -8.234108     -1.576268      6.153233
  H      -8.735768     -1.499249      4.447847
  H      -9.764303     -4.344007      6.677806
  H      -8.212122     -3.689526      7.258584
  H      -7.013681     -5.588716      6.584594
  H      -8.583071     -6.359627      6.807604
  H      -7.694648     -7.018973      4.609372
  H      -9.057338     -5.938729      4.341213
  H      -7.447804     -5.997234      2.018111
  H      -9.761221     -5.587251      2.147019
  H      -9.524727     -4.100929      3.080468
  H      -9.176522     -4.459317      0.047590
  H     -10.153819     -3.230556      0.879535
  H      -8.115640     -2.156054      1.776749
  H      -7.682413     -2.478175      0.087178
  H      -6.086930     -3.457579      2.093571
  H      -6.423317     -4.448287      0.681226
  H      -6.488039     -3.455166      5.292031
  H      -7.166536     -2.824439      3.799041
  H      -2.057498    -10.740670      9.598859
  H      -1.107504     -9.949305     10.875801
  H      -0.450804    -10.079930      9.229950
  H      -2.915819     -8.404653     10.043070
  H      -1.316987     -7.743219      9.688139
  H      -1.436947     -8.623257      7.354388
  H      -3.011319     -9.355936      7.690808
  H      -4.622412     -7.811681      8.792235
  H      -5.107466     -7.454720      7.123564
  H      -4.238960     -5.447233      9.276833
  H      -5.815834     -5.595843      8.501591
  H      -4.914551     -4.963202      6.326938
  H      -4.513207     -3.704531      7.479665
  H      -2.386771     -2.870327      6.386870
  H      -2.467592     -3.771732      9.273891
  H      -3.025372     -2.273234      8.534589
  H      -0.979467     -1.310238      9.293312
  H      -0.343010     -2.910947      9.689675
  H       1.071474     -2.340317      7.805320
  H      -0.260980     -1.517686      6.965426
  H      -0.058301     -4.528328      7.498746
  H      -0.167052     -3.763632      5.899294
  H      -2.133818     -5.729428      8.666957
  H      -1.200853     -6.321708      7.316254
  N      -4.327997     -2.715101      4.745908
  H      -4.434973     -1.789457      5.156302
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5661799-QIU5/orca E -6291.294682266012
  N      -3.073137     -3.566494      2.278988
  C      -3.044834     -4.534484      1.191583
  C      -2.455270     -5.838015      1.692224
  N      -3.234310     -6.277697      2.866572
  C      -4.455109     -7.002685      2.474787
  C      -5.508835     -6.825643      3.549331
  N      -5.681173     -5.404774      3.871936
  Mo     -3.968945     -4.314097      4.002445
  N      -2.777367     -5.215859      5.323637
  C      -1.733697     -6.068920      4.765336
  C      -2.407937     -7.047449      3.819185
  H      -1.201595     -6.649414      5.530145
  H      -0.970903     -5.480096      4.223780
  H      -3.067910     -7.694349      4.413277
  H      -1.685707     -7.684801      3.275993
  H      -6.437542     -7.285209      3.177335
  H      -5.227518     -7.393303      4.458988
  H      -4.826519     -6.557046      1.540905
  H      -4.236250     -8.070838      2.284163
  H      -2.467690     -4.185073      0.329671
  H      -4.061258     -4.726018      0.790252
  H      -1.420631     -5.660809      2.016866
  H      -2.448865     -6.630044      0.918985
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  C      -4.584283     -1.234901      0.865399
  C      -3.676922     -1.150829      2.087104
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  C      -1.496485     -1.883152      3.173219
  C      -0.997000     -0.417009      3.289499
  C       0.477712     -0.520736      3.700037
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  C      -0.200090     -2.742876      3.101235
  C      -1.834290     -1.998498      0.679959
  C     -10.576789     -0.194463      5.874469
  C     -10.264829     -1.689207      5.845547
  C      -8.842852     -1.961451      5.361671
  N      -8.542111     -3.374331      5.179714
  C      -8.573275     -4.116927      6.442120
  C      -7.929656     -5.501869      6.265679
  C      -7.971512     -5.925899      4.802415
  C      -7.116310     -4.981359      3.912089
  C      -7.675558     -5.013891      2.449116
  C      -9.173610     -4.621386      2.306104
  C      -9.265412     -3.838858      0.990424
  C      -7.951874     -3.053885      0.966524
  C      -6.921041     -4.076576      1.467594
  C      -7.248322     -3.565784      4.521678
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  C      -2.035558     -8.655962      9.406093
  C      -2.428158     -8.564260      7.921772
  N      -3.080130     -7.338169      7.484450
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  C      -4.746064     -5.721992      8.349977
  C      -4.316131     -4.798277      7.213897
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  C      -2.031983     -3.665381      7.120413
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  C      -0.043495     -2.425762      7.629877
  C      -0.503534     -3.723924      6.964844
  C      -2.254531     -6.147313      7.611515
  H       0.137343     -0.233206     -3.772093
  H      -1.227832     -1.247275     -4.283218
  H       0.170085     -1.983643     -3.475719
  H      -1.780550      0.016328     -2.162608
  H      -0.386894     -0.714053     -1.362417
  H      -2.767812     -2.268839     -2.537141
  H      -1.372100     -3.001564     -1.731423
  H      -3.372253     -0.010989     -0.438492
  H      -4.417635     -1.167868     -1.303069
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  H      -5.080704     -2.215039      0.834019
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  H      -4.253968     -1.305519      3.006015
  H      -2.031645     -2.131177      4.100584
  H      -1.062890      0.100901      2.319383
  H      -1.597981      0.167890      4.000414
  H       1.052296      0.391408      3.481395
  H       0.559282     -0.710163      4.783623
  H       1.087045     -1.493390      1.863846
  H       1.921741     -2.147324      3.287971
  H      -0.067263     -3.292505      4.043208
  H      -0.236905     -3.503244      2.310698
  H      -1.042467     -2.747062      0.528268
  H      -1.316564     -1.017695      0.735663
  H      -9.883337      0.343669      6.538518
  H     -10.486581      0.250587      4.871753
  H     -11.597385     -0.003278      6.234183
  H     -10.411700     -2.112572      6.851511
  H     -10.968322     -2.213878      5.178495
  H      -8.120006     -1.482231      6.067322
  H      -8.700123     -1.465930      4.386439
  H      -9.620827     -4.219437      6.763151
  H      -8.042291     -3.550007      7.243231
  H      -6.882526     -5.479730      6.596617
  H      -8.443687     -6.236440      6.902568
  H      -7.641488     -6.967024      4.696313
  H      -9.010984     -5.893380      4.446953
  H      -7.563917     -6.052881      2.101170
  H      -9.837386     -5.497391      2.322990
  H      -9.464087     -3.975340      3.148519
  H      -9.299249     -4.531120      0.132141
  H     -10.160202     -3.201351      0.933451
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  H      -7.699781     -2.639723     -0.020163
  H      -6.044984     -3.609414      1.941296
  H      -6.530892     -4.655844      0.616841
  H      -6.414292     -3.386520      5.223013
  H      -7.141198     -2.803925      3.736866
  H      -2.119009    -10.830341      9.542554
  H      -1.124587    -10.071433     10.803125
  H      -0.512422    -10.193473      9.141275
  H      -2.924677     -8.485489     10.035050
  H      -1.325300     -7.848782      9.647012
  H      -1.519434     -8.701960      7.307795
  H      -3.096793     -9.408040      7.676171
  H      -4.638515     -7.824785      8.856260
  H      -5.169586     -7.494872      7.195805
  H      -4.235536     -5.460497      9.290356
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  H      -4.936721     -5.035444      6.336617
  H      -4.530660     -3.748911      7.456943
  H      -2.405601     -2.933554      6.384467
  H      -2.515153     -3.808498      9.276442
  H      -3.064983     -2.319085      8.516898
  H      -1.027711     -1.350020      9.290721
  H      -0.395684     -2.946443      9.704344
  H       1.036746     -2.390121      7.831463
  H      -0.285016     -1.573015      6.973640
  H      -0.084441     -4.580207      7.518971
  H      -0.184247     -3.818163      5.919280
  H      -2.128270     -5.801719      8.658876
  H      -1.240262     -6.409630      7.285029
  N      -4.242150     -2.719042      4.748936
  H      -4.307584     -1.788797      5.156627
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5661799-QIU5/orca E -6291.295267295784
  N      -3.143952     -3.548526      2.314463
  C      -3.125182     -4.513376      1.224618
  C      -2.500784     -5.806818      1.710568
  N      -3.243588     -6.263712      2.901860
  C      -4.455096     -7.016484      2.537024
  C      -5.490914     -6.851641      3.629312
  N      -5.690028     -5.429773      3.926821
  Mo     -3.999967     -4.309510      4.052798
  N      -2.783159     -5.199929      5.360162
  C      -1.724452     -6.018811      4.781950
  C      -2.383685     -7.012941      3.841095
  H      -1.163299     -6.586188      5.537000
  H      -0.987372     -5.406120      4.230919
  H      -3.016521     -7.680607      4.442097
  H      -1.650669     -7.628148      3.287121
  H      -6.414569     -7.342978      3.286294
  H      -5.172458     -7.393372      4.542678
  H      -4.853573     -6.584808      1.607522
  H      -4.218822     -8.081390      2.349836
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  H      -4.147468     -4.723885      0.847372
  H      -1.462320     -5.610885      2.012238
  H      -2.496756     -6.596295      0.934865
  C      -0.638727     -0.963006     -3.453455
  C      -1.259742     -0.783154     -2.070147
  C      -2.166146     -1.970644     -1.704655
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  C      -3.835870     -0.896262     -0.272439
  C      -4.609581     -1.103232      1.021623
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  C       0.549566     -0.656424      3.697911
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  C      -0.199672     -2.834205      3.023197
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  C     -10.612914     -0.136307      5.589794
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  C      -7.639131     -5.126175      2.450204
  C      -9.133763     -4.756805      2.234505
  C      -9.180210     -4.041249      0.878196
  C      -7.872840     -3.242930      0.867583
  C      -6.854478     -4.229809      1.455733
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  N      -3.111086     -7.303500      7.527347
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  C      -4.678549     -5.632457      8.459043
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  C      -2.790983     -4.943005      6.833289
  C      -1.961926     -3.668171      7.138333
  C      -2.125498     -3.044727      8.554548
  C      -0.751619     -2.417831      8.908617
  C       0.075545     -2.496025      7.613528
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  H       0.010794     -0.117688     -3.721721
  H      -1.415539     -1.046440     -4.229406
  H      -0.029334     -1.879143     -3.497890
  H      -1.843083      0.151148     -2.042375
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  H      -2.948915     -2.068025     -2.477658
  H      -1.565024     -2.897939     -1.748121
  H      -3.382604      0.123692     -0.265758
  H      -4.505941     -0.945565     -1.146306
  H      -5.364411     -0.308966      1.134011
  H      -5.145411     -2.061672      0.965790
  H      -3.186004     -0.113627      2.290386
  H      -4.219070     -1.274833      3.148310
  H      -1.971246     -2.238026      4.132229
  H      -1.033987      0.058870      2.415129
  H      -1.496550      0.056967      4.119468
  H       1.133383      0.254187      3.497480
  H       0.672921     -0.898648      4.766930
  H       1.062523     -1.551399      1.793627
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  H      -0.039000     -3.434230      3.929931
  H      -0.286953     -3.551684      2.196746
  H      -1.158687     -2.761529      0.508397
  H      -1.332891     -1.029590      0.788725
  H      -9.931062      0.430999      6.241693
  H     -10.501965      0.261062      4.569147
  H     -11.640095      0.072838      5.920033
  H     -10.471956     -2.006544      6.658924
  H     -10.996059     -2.185733      4.981572
  H      -8.163829     -1.416516      5.890570
  H      -8.711105     -1.480065      4.199709
  H      -9.680436     -4.113476      6.690739
  H      -8.106484     -3.429165      7.164946
  H      -6.950180     -5.397817      6.641594
  H      -8.523969     -6.128735      6.942811
  H      -7.662066     -6.964960      4.797749
  H      -9.029577     -5.911017      4.466602
  H      -7.505344     -6.179419      2.155726
  H      -9.790999     -5.637257      2.271901
  H      -9.459390     -4.071428      3.031691
  H      -9.172589     -4.775454      0.054605
  H     -10.077841     -3.417179      0.754057
  H      -7.974710     -2.363487      1.525917
  H      -7.584494     -2.873112     -0.126931
  H      -6.001118     -3.733598      1.941189
  H      -6.427380     -4.845362      0.649118
  H      -6.443735     -3.355231      5.160598
  H      -7.150936     -2.853386      3.634836
  H      -2.177764    -10.852330      9.499067
  H      -1.090395    -10.145937     10.713113
  H      -0.570770    -10.271666      9.019825
  H      -2.865629     -8.484264     10.056259
  H      -1.265079     -7.904282      9.589719
  H      -1.614547     -8.722893      7.256401
  H      -3.196675     -9.373139      7.701173
  H      -4.608475     -7.731206      8.987793
  H      -5.216989     -7.401568      7.351740
  H      -4.115995     -5.375514      9.370744
  H      -5.741562     -5.476036      8.697763
  H      -4.923352     -4.984559      6.439161
  H      -4.459003     -3.682654      7.519499
  H      -2.326997     -2.925872      6.408746
  H      -2.411895     -3.798280      9.302425
  H      -2.923836     -2.289331      8.553576
  H      -0.841336     -1.392634      9.294436
  H      -0.256480     -3.011278      9.692953
  H       1.159958     -2.497823      7.795745
  H      -0.148727     -1.633214      6.964183
  H      -0.037690     -4.648746      7.494980
  H      -0.144702     -3.874572      5.900187
  H      -2.070391     -5.802730      8.673025
  H      -1.245615     -6.439356      7.270791
  N      -4.281813     -2.717805      4.809392
  H      -4.346490     -1.788568      5.219738
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5661799-QIU5/orca E -6291.295716582485
  N      -3.139369     -3.521771      2.302343
  C      -3.102872     -4.491594      1.214303
  C      -2.471100     -5.778952      1.709221
  N      -3.211884     -6.236141      2.904325
  C      -4.418885     -7.005668      2.549313
  C      -5.452534     -6.836669      3.645887
  N      -5.666676     -5.409431      3.919930
  Mo     -3.982877     -4.282033      4.043278
  N      -2.766607     -5.160213      5.364761
  C      -1.692866     -5.958919      4.781363
  C      -2.339066     -6.969584      3.847467
  H      -1.110384     -6.511723      5.530844
  H      -0.973045     -5.333209      4.220939
  H      -2.960512     -7.642034      4.454705
  H      -1.597470     -7.577532      3.296282
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  H      -5.118142     -7.357428      4.565267
  H      -4.827094     -6.589022      1.617021
  H      -4.172786     -8.070556      2.373986
  H      -2.548239     -4.127505      0.341844
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  H      -1.434232     -5.573490      2.011269
  H      -2.460646     -6.571660      0.936869
  C      -0.630737     -1.065456     -3.496188
  C      -1.252102     -0.853505     -2.116838
  C      -2.152435     -2.036023     -1.720474
  N      -2.823657     -1.976159     -0.426786
  C      -3.831749     -0.930828     -0.318886
  C      -4.612207     -1.113441      0.976221
  C      -3.672508     -1.083515      2.178391
  C      -2.564294     -2.161272      2.085376
  C      -1.481254     -1.917169      3.186431
  C      -0.962174     -0.463738      3.357783
  C       0.522971     -0.604058      3.718462
  C       0.968392     -1.797054      2.866335
  C      -0.198227     -2.784425      3.020487
  C      -1.897144     -1.976631      0.701519
  C     -10.576546     -0.118165      5.597871
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  C      -7.240166     -3.562215      4.457223
  C      -1.472608    -10.116682      9.583387
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  N      -3.137562     -7.301877      7.502405
  C      -4.482238     -7.105454      8.072096
  C      -4.716270     -5.640779      8.433937
  C      -4.294107     -4.741591      7.274838
  C      -2.801908     -4.933846      6.842713
  C      -1.977600     -3.664123      7.184155
  C      -2.146426     -3.080379      8.616484
  C      -0.774169     -2.461155      8.992972
  C       0.058312     -2.501933      7.698898
  C      -0.453387     -3.763225      6.999936
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  H       0.014475     -0.223302     -3.785742
  H      -1.408330     -1.172284     -4.269136
  H      -0.016612     -1.979830     -3.517312
  H      -1.840993      0.078095     -2.112964
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  H      -1.545510     -2.960684     -1.737200
  H      -3.382368      0.090971     -0.331120
  H      -4.496940     -1.002137     -1.195385
  H      -5.373932     -0.322671      1.066879
  H      -5.140048     -2.077660      0.940516
  H      -3.205732     -0.086174      2.237292
  H      -4.231973     -1.243850      3.110218
  H      -1.981431     -2.209914      4.119728
  H      -1.048558      0.100822      2.415340
  H      -1.534612      0.092720      4.114174
  H       1.101289      0.313359      3.531397
  H       0.633940     -0.853446      4.787997
  H       1.066694     -1.481281      1.813410
  H       1.935625     -2.220858      3.175336
  H      -0.042125     -3.388727      3.926072
  H      -0.270840     -3.496873      2.186750
  H      -1.144194     -2.759245      0.516571
  H      -1.336022     -1.020464      0.756513
  H      -9.891310      0.455561      6.241287
  H     -10.472123      0.269822      4.572510
  H     -11.602656      0.091690      5.932514
  H     -10.425377     -1.979197      6.683057
  H     -10.960535     -2.174119      5.009610
  H      -8.123308     -1.398650      5.899225
  H      -8.678934     -1.466360      4.210482
  H      -9.628953     -4.097460      6.718072
  H      -8.053412     -3.404901      7.177761
  H      -6.892034     -5.367575      6.649580
  H      -8.458693     -6.105840      6.973784
  H      -7.612887     -6.954475      4.825478
  H      -8.996005     -5.914807      4.502691
  H      -7.467556     -6.171141      2.151727
  H      -9.771986     -5.717525      2.302665
  H      -9.490835     -4.143849      3.068056
  H      -9.206785     -4.823603      0.083780
  H     -10.164014     -3.507120      0.797644
  H      -8.098817     -2.370885      1.559205
  H      -7.706668     -2.852865     -0.103108
  H      -6.067951     -3.660017      1.945437
  H      -6.458604     -4.779539      0.646917
  H      -6.406377     -3.347283      5.151609
  H      -7.130467     -2.846490      3.629694
  H      -2.224928    -10.898775      9.394685
  H      -1.129482    -10.226535     10.622352
  H      -0.613375    -10.319728      8.924608
  H      -2.893990     -8.538000     10.003550
  H      -1.288372     -7.959864      9.547530
  H      -1.646189     -8.720832      7.197468
  H      -3.231714     -9.374496      7.628800
  H      -4.632090     -7.739981      8.965953
  H      -5.241410     -7.418820      7.328873
  H      -4.169175     -5.382308      9.354798
  H      -5.784066     -5.489293      8.656135
  H      -4.927836     -4.990744      6.411611
  H      -4.494287     -3.686277      7.502034
  H      -2.342832     -2.903506      6.473712
  H      -2.433045     -3.856017      9.342069
  H      -2.946799     -2.327071      8.634095
  H      -0.867405     -1.446456      9.405848
  H      -0.281071     -3.075347      9.762895
  H       1.142333     -2.509930      7.885887
  H      -0.162728     -1.620269      7.073136
  H      -0.050576     -4.651082      7.517236
  H      -0.155572     -3.829241      5.944544
  H      -2.122814     -5.816832      8.688535
  H      -1.265112     -6.437777      7.298606
  N      -4.266384     -2.695740      4.802680
  H      -4.330567     -1.766724      5.214157
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5661799-QIU5/orca E -6291.296029921807
  N      -3.143595     -3.504499      2.316756
  C      -3.100258     -4.470056      1.224205
  C      -2.455656     -5.755092      1.706856
  N      -3.186338     -6.226427      2.902015
  C      -4.392778     -6.999302      2.551141
  C      -5.416790     -6.835178      3.658572
  N      -5.639092     -5.407254      3.930191
  Mo     -3.960417     -4.277136      4.063949
  N      -2.742451     -5.172438      5.374645
  C      -1.661454     -5.947245      4.771704
  C      -2.300109     -6.959474      3.833287
  H      -1.057946     -6.495158      5.507367
  H      -0.958913     -5.304144      4.209319
  H      -2.909256     -7.644664      4.438332
  H      -1.554324     -7.553076      3.272028
  H      -6.336461     -7.354245      3.347838
  H      -5.065071     -7.347500      4.575204
  H      -4.810268     -6.580189      1.624121
  H      -4.143923     -8.062644      2.370136
  H      -2.552442     -4.095256      0.352122
  H      -4.115906     -4.696998      0.840473
  H      -1.418815     -5.544475      2.005288
  H      -2.443584     -6.541670      0.928255
  C      -0.717768     -1.024701     -3.499307
  C      -1.328152     -0.819673     -2.114016
  C      -2.205312     -2.015407     -1.705892
  N      -2.865513     -1.962373     -0.406496
  C      -3.890604     -0.933977     -0.293261
  C      -4.655911     -1.122715      1.010200
  C      -3.704922     -1.072525      2.202546
  C      -2.584262     -2.137181      2.101376
  C      -1.495671     -1.882650      3.194077
  C      -0.952729     -0.433974      3.325149
  C       0.528563     -0.589788      3.694908
  C       0.955612     -1.811884      2.875161
  C      -0.227295     -2.775440      3.053542
  C      -1.929472     -1.943286      0.713636
  C     -10.605674     -0.133949      5.505169
  C     -10.285848     -1.626326      5.582374
  C      -8.846760     -1.919489      5.163216
  N      -8.535998     -3.339612      5.074907
  C      -8.597046     -4.005734      6.379092
  C      -7.935575     -5.392695      6.309492
  C      -7.928379     -5.919620      4.877410
  C      -7.080774     -5.016347      3.935861
  C      -7.611899     -5.143245      2.467054
  C      -9.116026     -4.804619      2.263795
  C      -9.191194     -4.114506      0.895642
  C      -7.906063     -3.281204      0.865685
  C      -6.857895     -4.235513      1.456887
  C      -7.226394     -3.567111      4.457783
  C      -1.572091    -10.175747      9.569831
  C      -2.098821     -8.762399      9.327571
  C      -2.600022     -8.580617      7.884463
  N      -3.182710     -7.290523      7.543830
  C      -4.504810     -7.046538      8.145491
  C      -4.700103     -5.564236      8.458500
  C      -4.254118     -4.711230      7.272938
  C      -2.765833     -4.945012      6.850928
  C      -1.913924     -3.690594      7.183286
  C      -2.086353     -3.077382      8.603104
  C      -0.703175     -2.489507      8.989552
  C       0.145755     -2.572296      7.708379
  C      -0.390186     -3.828517      7.018181
  C      -2.267452     -6.165119      7.656307
  H      -0.088958     -0.173198     -3.797134
  H      -1.501591     -1.145351     -4.263765
  H      -0.089713     -1.929337     -3.524985
  H      -1.931887      0.102294     -2.105904
  H      -0.524696     -0.675593     -1.373359
  H      -2.991557     -2.152734     -2.469672
  H      -1.583842     -2.930202     -1.725533
  H      -3.458839      0.095135     -0.314470
  H      -4.562581     -1.020954     -1.163018
  H      -5.430089     -0.344638      1.104796
  H      -5.167010     -2.096481      0.984604
  H      -3.251487     -0.068713      2.251951
  H      -4.251805     -1.235684      3.140439
  H      -1.999360     -2.141156      4.135533
  H      -1.025643      0.103434      2.365880
  H      -1.517902      0.154302      4.062521
  H       1.123159      0.312384      3.486423
  H       0.631435     -0.813772      4.771117
  H       1.060148     -1.525568      1.814550
  H       1.915361     -2.243210      3.196575
  H      -0.082803     -3.355806      3.976497
  H      -0.309987     -3.510044      2.240011
  H      -1.163903     -2.712516      0.525098
  H      -1.386186     -0.976509      0.762398
  H      -9.936544      0.449757      6.156354
  H     -10.484217      0.245500      4.478633
  H     -11.639227      0.071762      5.818515
  H     -10.462385     -1.985175      6.608855
  H     -10.965002     -2.197224      4.927474
  H      -8.150048     -1.396960      5.864302
  H      -8.673191     -1.480446      4.165829
  H      -9.653029     -4.099521      6.675870
  H      -8.094324     -3.385114      7.158630
  H      -6.900231     -5.334943      6.672599
  H      -8.461638     -6.090934      6.977446
  H      -7.560697     -6.953898      4.856070
  H      -8.960544     -5.947724      4.499972
  H      -7.460481     -6.194756      2.175098
  H      -9.755914     -5.696870      2.323173
  H      -9.444551     -4.111186      3.052353
  H      -9.164574     -4.863177      0.085089
  H     -10.106647     -3.517699      0.765024
  H      -8.026707     -2.398253      1.516186
  H      -7.637804     -2.915294     -0.136452
  H      -6.016886     -3.709118      1.930944
  H      -6.420825     -4.847180      0.652718
  H      -6.408444     -3.352925      5.170489
  H      -7.099274     -2.851771      3.632632
  H      -2.360432    -10.926407      9.402471
  H      -1.202533    -10.302111     10.597697
  H      -0.742096    -10.410865      8.884908
  H      -2.916732     -8.542604     10.033646
  H      -1.303037     -8.027904      9.532910
  H      -1.757592     -8.765666      7.192691
  H      -3.354848     -9.357472      7.667269
  H      -4.642390     -7.644034      9.067122
  H      -5.289800     -7.372963      7.436038
  H      -4.148930     -5.289249      9.371605
  H      -5.764252     -5.378956      8.673025
  H      -4.889253     -4.974915      6.414704
  H      -4.433099     -3.644912      7.464248
  H      -2.251126     -2.933416      6.455316
  H      -2.403907     -3.831748      9.337670
  H      -2.866567     -2.303251      8.595746
  H      -0.774365     -1.466528      9.385835
  H      -0.238064     -3.105149      9.775374
  H       1.226271     -2.608078      7.911349
  H      -0.040370     -1.693486      7.067179
  H      -0.014979     -4.720314      7.548904
  H      -0.081695     -3.911674      5.967399
  H      -2.100402     -5.832590      8.702680
  H      -1.281273     -6.501877      7.314259
  N      -4.218215     -2.702689      4.848841
  H      -4.262367     -1.778218      5.272989
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5661799-QIU5/orca E -6291.296372107665
  N      -3.133696     -3.527427      2.311327
  C      -3.071867     -4.502432      1.227495
  C      -2.431152     -5.783703      1.722688
  N      -3.175961     -6.251993      2.907762
  C      -4.385417     -7.012841      2.546169
  C      -5.412599     -6.836430      3.648897
  N      -5.627689     -5.406041      3.914221
  Mo     -3.944959     -4.288116      4.064315
  N      -2.750082     -5.201770      5.386358
  C      -1.668959     -5.975854      4.787558
  C      -2.304541     -6.989267      3.847967
  H      -1.063312     -6.517921      5.526950
  H      -0.965923     -5.334008      4.225567
  H      -2.923386     -7.668950      4.449464
  H      -1.557836     -7.588599      3.294728
  H      -6.336632     -7.349911      3.341551
  H      -5.065074     -7.344672      4.568433
  H      -4.792138     -6.589514      1.616590
  H      -4.144886     -8.078180      2.367419
  H      -2.515589     -4.132881      0.360330
  H      -4.082405     -4.732917      0.833715
  H      -1.398568     -5.572074      2.033861
  H      -2.408275     -6.571680      0.945878
  C      -0.701716     -0.973976     -3.483875
  C      -1.317058     -0.789192     -2.098239
  C      -2.192182     -1.992463     -1.709037
  N      -2.857028     -1.957937     -0.411929
  C      -3.888954     -0.938154     -0.292514
  C      -4.657787     -1.145794      1.005178
  C      -3.712941     -1.099126      2.201399
  C      -2.584470     -2.154081      2.096267
  C      -1.503679     -1.884969      3.191226
  C      -1.003598     -0.422603      3.338151
  C       0.482007     -0.538703      3.704426
  C       0.943388     -1.739646      2.872652
  C      -0.210421     -2.738862      3.042665
  C      -1.925851     -1.944192      0.711762
  C     -10.590125     -0.126684      5.477941
  C     -10.270407     -1.618669      5.558420
  C      -8.830871     -1.912770      5.141341
  N      -8.521507     -3.333073      5.056546
  C      -8.587799     -3.994726      6.362584
  C      -7.928683     -5.382627      6.300195
  C      -7.913424     -5.914284      4.870324
  C      -7.068309     -5.012929      3.924671
  C      -7.611648     -5.144292      2.462924
  C      -9.122325     -4.826420      2.278910
  C      -9.224891     -4.146884      0.908240
  C      -7.954154     -3.293157      0.859635
  C      -6.882790     -4.227370      1.442563
  C      -7.209640     -3.564000      4.445847
  C      -1.602867    -10.216933      9.538953
  C      -2.099338     -8.788431      9.324982
  C      -2.670095     -8.589188      7.910412
  N      -3.228915     -7.281381      7.601769
  C      -4.513234     -7.001210      8.263449
  C      -4.686623     -5.503296      8.506095
  C      -4.251435     -4.714512      7.273358
  C      -2.766460     -4.962634      6.855883
  C      -1.909359     -3.707207      7.173531
  C      -2.059244     -3.092644      8.595458
  C      -0.671639     -2.502200      8.959213
  C       0.155629     -2.582852      7.664574
  C      -0.388124     -3.839542      6.981426
  C      -2.277161     -6.182843      7.667533
  H      -0.074549     -0.117154     -3.768265
  H      -1.482603     -1.086644     -4.252013
  H      -0.071303     -1.876175     -3.519535
  H      -1.923188      0.130728     -2.079600
  H      -0.516844     -0.653228     -1.353039
  H      -2.975011     -2.122262     -2.477264
  H      -1.568476     -2.905268     -1.738168
  H      -3.464414      0.093880     -0.300919
  H      -4.556551     -1.020960     -1.165690
  H      -5.439475     -0.376103      1.103646
  H      -5.157680     -2.124189      0.968641
  H      -3.266506     -0.092748      2.261523
  H      -4.263198     -1.273013      3.134657
  H      -1.998658     -2.169757      4.130100
  H      -1.093404      0.122868      2.385085
  H      -1.584674      0.140443      4.082456
  H       1.049743      0.382123      3.504585
  H       0.592742     -0.770374      4.777850
  H       1.038059     -1.440058      1.815062
  H       1.915443     -2.145870      3.188592
  H      -0.049403     -3.320877      3.961487
  H      -0.270766     -3.468930      2.223858
  H      -1.154355     -2.705837      0.520200
  H      -1.388687     -0.974724      0.769771
  H      -9.922104      0.458181      6.128601
  H     -10.466979      0.250052      4.451048
  H     -11.623780      0.079517      5.789291
  H     -10.447599     -1.976189      6.584933
  H     -10.948611     -2.190478      4.903862
  H      -8.134914     -1.389390      5.842308
  H      -8.656385     -1.475930      4.143529
  H      -9.644490     -4.084521      6.657392
  H      -8.084688     -3.373239      7.140858
  H      -6.896774     -5.325366      6.671626
  H      -8.460443     -6.078455      6.965839
  H      -7.539023     -6.945972      4.855281
  H      -8.944767     -5.950862      4.491233
  H      -7.450233     -6.193269      2.168319
  H      -9.749401     -5.726145      2.354152
  H      -9.447908     -4.130881      3.066733
  H      -9.193449     -4.900290      0.102715
  H     -10.151372     -3.566681      0.783855
  H      -8.081910     -2.410511      1.508556
  H      -7.705628     -2.926865     -0.146983
  H      -6.046170     -3.684521      1.905437
  H      -6.444715     -4.834200      0.635730
  H      -6.394544     -3.355441      5.162428
  H      -7.076581     -2.848175      3.622245
  H      -2.421155    -10.943035      9.415460
  H      -1.181350    -10.355388     10.544646
  H      -0.819666    -10.475864      8.809547
  H      -2.871341     -8.544951     10.073179
  H      -1.272453     -8.078230      9.487208
  H      -1.872084     -8.799462      7.175135
  H      -3.459774     -9.340974      7.733154
  H      -4.603627     -7.547424      9.222713
  H      -5.334578     -7.360837      7.614638
  H      -4.118592     -5.189263      9.395154
  H      -5.744981     -5.296069      8.727736
  H      -4.888782     -5.028349      6.432817
  H      -4.434401     -3.640086      7.405530
  H      -2.260897     -2.951309      6.450921
  H      -2.362230     -3.846648      9.335777
  H      -2.841913     -2.321298      8.599861
  H      -0.737951     -1.479807      9.357052
  H      -0.193053     -3.117640      9.736614
  H       1.239181     -2.616245      7.849401
  H      -0.042809     -1.704213      7.027465
  H      -0.000636     -4.731577      7.501945
  H      -0.096737     -3.916220      5.925832
  H      -2.065080     -5.839682      8.702173
  H      -1.314264     -6.556926      7.298669
  N      -4.166567     -2.711290      4.858349
  H      -4.184982     -1.787332      5.285253
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5661799-QIU5/orca E -6291.296706120908
  N      -3.152083     -3.517535      2.312502
  C      -3.072594     -4.503362      1.239870
  C      -2.411816     -5.768847      1.749182
  N      -3.148525     -6.237408      2.938199
  C      -4.348138     -7.015993      2.583271
  C      -5.378921     -6.832395      3.680604
  N      -5.608217     -5.399856      3.919800
  Mo     -3.940589     -4.265903      4.076452
  N      -2.753933     -5.171215      5.415836
  C      -1.656253     -5.922660      4.822778
  C      -2.268818     -6.953922      3.886745
  H      -1.035980     -6.442701      5.567596
  H      -0.966653     -5.269357      4.257255
  H      -2.878893     -7.640896      4.489241
  H      -1.509538     -7.542902      3.340149
  H      -6.298647     -7.359590      3.383715
  H      -5.025745     -7.319324      4.609421
  H      -4.755565     -6.610360      1.646316
  H      -4.095571     -8.081013      2.421764
  H      -2.520897     -4.135124      0.369481
  H      -4.079715     -4.752826      0.849460
  H      -1.382543     -5.539006      2.057997
  H      -2.376496     -6.562918      0.979039
  C      -0.802662     -0.972028     -3.514549
  C      -1.385575     -0.786988     -2.115122
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  N      -2.905484     -1.943363     -0.402797
  C      -3.924972     -0.913916     -0.262706
  C      -4.670824     -1.114554      1.049111
  C      -3.702617     -1.083811      2.227448
  C      -2.587359     -2.149780      2.097599
  C      -1.485467     -1.898522      3.176657
  C      -0.957379     -0.445352      3.315395
  C       0.528280     -0.589068      3.671427
  C       0.961108     -1.798215      2.836393
  C      -0.209068     -2.776046      3.017127
  C      -1.952648     -1.937049      0.702382
  C     -10.565034     -0.111965      5.440399
  C     -10.242111     -1.602214      5.536800
  C      -8.806421     -1.899697      5.108252
  N      -8.496308     -3.320732      5.039656
  C      -8.553698     -3.965964      6.354604
  C      -7.902100     -5.357629      6.304770
  C      -7.892835     -5.904140      4.880787
  C      -7.048970     -5.015492      3.921021
  C      -7.580986     -5.170695      2.458910
  C      -9.089076     -4.855888      2.252183
  C      -9.174493     -4.203944      0.866786
  C      -7.902459     -3.350971      0.817107
  C      -6.838912     -4.273198      1.431432
  C      -7.190141     -3.558819      4.419350
  C      -1.625338    -10.280812      9.392434
  C      -2.100505     -8.837007      9.243637
  C      -2.733858     -8.584260      7.864674
  N      -3.275366     -7.256153      7.621214
  C      -4.521532     -6.971126      8.346547
  C      -4.694027     -5.467366      8.549808
  C      -4.274644     -4.713216      7.290759
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  C      -1.936716     -3.690270      7.221869
  C      -2.099289     -3.091564      8.649064
  C      -0.719041     -2.493396      9.026735
  C       0.118253     -2.559886      7.738196
  C      -0.413452     -3.813644      7.040281
  C      -2.300310     -6.177943      7.678590
  H      -0.171246     -0.121592     -3.808092
  H      -1.601366     -1.071023     -4.265877
  H      -0.184557     -1.881657     -3.568269
  H      -1.979975      0.139904     -2.078738
  H      -0.567990     -0.664681     -1.386757
  H      -3.065650     -2.100008     -2.465662
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  H      -3.490634      0.113913     -0.278629
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  H      -5.185608     -2.085614      1.019612
  H      -3.243634     -0.083071      2.283039
  H      -4.237952     -1.254298      3.170183
  H      -1.971266     -2.173133      4.123025
  H      -1.043532      0.099033      2.361473
  H      -1.522122      0.130628      4.062264
  H       1.111831      0.320863      3.468068
  H       0.641530     -0.823659      4.743897
  H       1.051798     -1.500686      1.777980
  H       1.928265     -2.221789      3.144096
  H      -0.051008     -3.358396      3.936424
  H      -0.288628     -3.506389      2.200783
  H      -1.187929     -2.700522      0.494462
  H      -1.410702     -0.969845      0.752831
  H      -9.891132      0.482248      6.076138
  H     -10.453096      0.250878      4.407393
  H     -11.595556      0.096614      5.759940
  H     -10.407294     -1.947256      6.569393
  H     -10.926102     -2.183183      4.896669
  H      -8.104142     -1.366067      5.794904
  H      -8.643563     -1.476267      4.102877
  H      -9.608041     -4.046599      6.659943
  H      -8.039740     -3.337967      7.120390
  H      -6.869396     -5.302884      6.675391
  H      -8.436967     -6.044267      6.977363
  H      -7.518775     -6.935883      4.877065
  H      -8.925976     -5.943925      4.507165
  H      -7.417543     -6.224530      2.183221
  H      -9.717462     -5.753379      2.340197
  H      -9.421897     -4.143224      3.021237
  H      -9.132142     -4.973393      0.077153
  H     -10.099134     -3.626598      0.719049
  H      -8.037832     -2.456151      1.447399
  H      -7.639898     -3.003790     -0.192609
  H      -6.009024     -3.721617      1.895770
  H      -6.390201     -4.894949      0.642060
  H      -6.367784     -3.337669      5.123675
  H      -7.068464     -2.856304      3.582623
  H      -2.464603    -10.985851      9.290744
  H      -1.156686    -10.456701     10.370904
  H      -0.886086    -10.534442      8.616895
  H      -2.829763     -8.599762     10.035202
  H      -1.251812     -8.148355      9.384722
  H      -1.977804     -8.791427      7.085661
  H      -3.549674     -9.311848      7.705448
  H      -4.553970     -7.485731      9.327700
  H      -5.371980     -7.358955      7.754407
  H      -4.115626     -5.127363      9.421945
  H      -5.749722     -5.255443      8.778707
  H      -4.903079     -5.069998      6.460088
  H      -4.478837     -3.638898      7.385209
  H      -2.286090     -2.928771      6.504294
  H      -2.397991     -3.855894      9.380076
  H      -2.889962     -2.328396      8.657188
  H      -0.795327     -1.474219      9.430783
  H      -0.242350     -3.110891      9.803548
  H       1.200492     -2.589348      7.930882
  H      -0.079561     -1.677446      7.106266
  H      -0.025731     -4.709393      7.554424
  H      -0.112557     -3.876610      5.986542
  H      -2.062449     -5.847016      8.711951
  H      -1.352864     -6.569600      7.286855
  N      -4.161766     -2.686275      4.870240
  H      -4.179810     -1.761255      5.295017
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5661799-QIU5/orca E -6291.296786668636
  N      -3.175098     -3.490136      2.340976
  C      -3.068442     -4.472038      1.266094
  C      -2.378593     -5.724744      1.771527
  N      -3.101321     -6.213970      2.961561
  C      -4.287554     -7.013801      2.607027
  C      -5.321197     -6.842126      3.702494
  N      -5.569678     -5.411087      3.933590
  Mo     -3.921381     -4.255553      4.107448
  N      -2.738608     -5.166015      5.453925
  C      -1.622207     -5.879613      4.849912
  C      -2.207383     -6.919270      3.906499
  H      -0.978914     -6.381557      5.588675
  H      -0.953627     -5.203210      4.285624
  H      -2.803586     -7.624161      4.502352
  H      -1.434321     -7.486229      3.356165
  H      -6.234360     -7.381929      3.408181
  H      -4.961060     -7.319671      4.634122
  H      -4.699578     -6.617798      1.668130
  H      -4.016704     -8.074835      2.450341
  H      -2.522565     -4.088173      0.397700
  H      -4.069707     -4.741093      0.874936
  H      -1.353145     -5.474951      2.077209
  H      -2.328615     -6.514078      0.997027
  C      -0.931568     -0.986599     -3.520371
  C      -1.490239     -0.792758     -2.112158
  C      -2.352752     -1.991161     -1.681144
  N      -2.974069     -1.940964     -0.362965
  C      -4.003414     -0.920474     -0.224256
  C      -4.731591     -1.111653      1.098942
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  C      -1.511433     -1.850855      3.199952
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  C       0.460175     -0.481491      3.704874
  C       0.926336     -1.650565      2.831708
  C      -0.204598     -2.675644      3.000567
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  C     -10.544119     -0.099541      5.284571
  C     -10.216713     -1.584985      5.429340
  C      -8.779074     -1.891713      5.012544
  N      -8.464645     -3.313539      4.988722
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  C      -7.854759     -5.901180      4.909643
  C      -7.012617     -5.039670      3.922577
  C      -7.536964     -5.241851      2.464395
  C      -9.039307     -4.918311      2.231451
  C      -9.103480     -4.313649      0.822900
  C      -7.818859     -3.479409      0.754687
  C      -6.774038     -4.391426      1.413222
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  N      -3.380976     -7.204770      7.677053
  C      -4.556766     -6.854125      8.480731
  C      -4.662634     -5.336566      8.625232
  C      -4.236582     -4.651099      7.329924
  C      -2.758090     -4.940442      6.918368
  C      -1.853212     -3.724555      7.257548
  C      -1.936705     -3.158112      8.704228
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  C      -2.332546     -6.197053      7.710599
  H      -0.312785     -0.133703     -3.833516
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  H      -0.306915     -1.891753     -3.576658
  H      -2.092540      0.129025     -2.073745
  H      -0.660435     -0.656050     -1.400175
  H      -3.161118     -2.128052     -2.421050
  H      -1.731470     -2.905249     -1.721709
  H      -3.579944      0.111568     -0.258824
  H      -4.697962     -1.015195     -1.074856
  H      -5.504232     -0.335448      1.215942
  H      -5.242963     -2.085303      1.084274
  H      -3.302534     -0.057808      2.313922
  H      -4.274886     -1.235600      3.216440
  H      -1.969449     -2.168143      4.146388
  H      -1.152453      0.182568      2.432218
  H      -1.609594      0.152244      4.138961
  H       1.007399      0.454634      3.519882
  H       0.595239     -0.741294      4.768989
  H       0.991462     -1.321387      1.780694
  H       1.912595     -2.046024      3.115714
  H      -0.013076     -3.274448      3.903414
  H      -0.266170     -3.386847      2.166155
  H      -1.226179     -2.646830      0.520033
  H      -1.487916     -0.919419      0.763424
  H      -9.872789      0.517024      5.901700
  H     -10.431649      0.229449      4.240187
  H     -11.575866      0.115798      5.596005
  H     -10.381750     -1.897560      6.472260
  H     -10.897771     -2.188311      4.806791
  H      -8.079896     -1.334839      5.683737
  H      -8.615831     -1.499513      3.994561
  H      -9.580009     -3.993583      6.625785
  H      -8.013994     -3.269308      7.071123
  H      -6.839898     -5.245655      6.691969
  H      -8.408939     -5.979522      7.005478
  H      -7.475248     -6.930442      4.940180
  H      -8.887115     -5.957504      4.536132
  H      -7.383705     -6.307167      2.227663
  H      -9.678145     -5.805432      2.345881
  H      -9.371199     -4.174920      2.971296
  H      -9.064476     -5.110712      0.060635
  H     -10.018753     -3.729215      0.647006
  H      -7.947603     -2.559848      1.350171
  H      -7.539457     -3.172816     -0.263706
  H      -5.943248     -3.834176      1.868199
  H      -6.324395     -5.046319      0.651540
  H      -6.334751     -3.323301      5.069032
  H      -7.042462     -2.892321      3.514565
  H      -2.737294    -11.028665      9.206352
  H      -1.325828    -10.620759     10.206401
  H      -1.178642    -10.669507      8.436316
  H      -2.882944     -8.644678     10.026298
  H      -1.323270     -8.284642      9.281657
  H      -2.241769     -8.819187      7.022390
  H      -3.805693     -9.234649      7.736729
  H      -4.532089     -7.322258      9.486583
  H      -5.457850     -7.239962      7.967941
  H      -4.052245     -4.986470      9.470659
  H      -5.703339     -5.070548      8.865998
  H      -4.878448     -5.030509      6.520201
  H      -4.412099     -3.568835      7.377582
  H      -2.201486     -2.933223      6.572715
  H      -2.220755     -3.933551      9.428998
  H      -2.707205     -2.376710      8.766844
  H      -0.554022     -1.592470      9.456832
  H      -0.037895     -3.251030      9.783742
  H       1.346445     -2.750342      7.863543
  H       0.069335     -1.777608      7.106359
  H       0.030265     -4.820082      7.491815
  H      -0.085633     -3.946244      5.946930
  H      -2.053629     -5.880909      8.738976
  H      -1.423144     -6.654102      7.299661
  N      -4.153460     -2.693699      4.930511
  H      -4.184517     -1.776532      5.371618
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5661799-QIU5/orca E -6291.297128476068
  N      -3.160187     -3.496501      2.331185
  C      -3.046948     -4.480733      1.258124
  C      -2.367480     -5.735660      1.772869
  N      -3.101306     -6.218063      2.959444
  C      -4.289473     -7.013607      2.599194
  C      -5.331436     -6.838407      3.686556
  N      -5.572792     -5.406456      3.919399
  Mo     -3.916202     -4.257827      4.092692
  N      -2.739943     -5.165749      5.449755
  C      -1.625943     -5.890050      4.851765
  C      -2.215277     -6.926991      3.908930
  H      -0.990329     -6.396162      5.593127
  H      -0.949415     -5.220114      4.288455
  H      -2.819462     -7.625810      4.503560
  H      -1.444784     -7.501122      3.362114
  H      -6.244898     -7.370590      3.379513
  H      -4.985295     -7.322787      4.620562
  H      -4.693241     -6.617056      1.657001
  H      -4.021750     -8.075906      2.444945
  H      -2.489626     -4.101521      0.394941
  H      -4.045149     -4.744952      0.857157
  H      -1.343002     -5.489366      2.085001
  H      -2.315117     -6.527854      1.001295
  C      -0.909469     -0.967753     -3.525564
  C      -1.462560     -0.779717     -2.114294
  C      -2.339481     -1.970867     -1.692225
  N      -2.958111     -1.924369     -0.372256
  C      -3.976349     -0.894245     -0.222120
  C      -4.705880     -1.095631      1.098570
  C      -3.725122     -1.066749      2.267383
  C      -2.602238     -2.122488      2.121652
  C      -1.485527     -1.868065      3.186284
  C      -0.977514     -0.408711      3.336760
  C       0.514769     -0.534077      3.672411
  C       0.955836     -1.722676      2.812481
  C      -0.195926     -2.722258      2.993964
  C      -1.988877     -1.904144      0.718569
  C     -10.565477     -0.110965      5.298566
  C     -10.233871     -1.596005      5.437679
  C      -8.794924     -1.896888      5.021120
  N      -8.475425     -3.317610      4.991858
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  C      -7.169479     -3.564769      4.374774
  C      -1.772029    -10.365638      9.289662
  C      -2.187481     -8.898860      9.197752
  C      -2.873913     -8.582016      7.857697
  N      -3.352336     -7.221005      7.668146
  C      -4.545937     -6.890976      8.453100
  C      -4.678864     -5.374341      8.606666
  C      -4.247879     -4.665398      7.324955
  C      -2.766009     -4.940461      6.917055
  C      -1.875712     -3.714828      7.260433
  C      -1.995832     -3.125630      8.695339
  C      -0.598759     -2.548143      9.044156
  C       0.217661     -2.644211      7.744000
  C      -0.359867     -3.884162      7.057288
  C      -2.324795     -6.192302      7.711348
  H      -0.280247     -0.120027     -3.832310
  H      -1.724377     -1.063284     -4.260124
  H      -0.296652     -1.880477     -3.591710
  H      -2.052889      0.149429     -2.065950
  H      -0.629562     -0.660355     -1.402769
  H      -3.150712     -2.091373     -2.431934
  H      -1.729556     -2.892250     -1.741798
  H      -3.541464      0.133444     -0.243801
  H      -4.671937     -0.970895     -1.073790
  H      -5.473457     -0.315635      1.224409
  H      -5.222741     -2.065660      1.072564
  H      -3.271900     -0.063692      2.325247
  H      -4.251728     -1.245747      3.214314
  H      -1.949871     -2.162591      4.137131
  H      -1.084175      0.146863      2.391204
  H      -1.541298      0.148939      4.098319
  H       1.081078      0.388383      3.475970
  H       0.645250     -0.783934      4.739472
  H       1.026416     -1.407005      1.757585
  H       1.934126     -2.135119      3.100241
  H      -0.015212     -3.316266      3.902226
  H      -0.273556     -3.440470      2.166600
  H      -1.217914     -2.659353      0.502250
  H      -1.456054     -0.931178      0.760577
  H      -9.896595      0.505156      5.919031
  H     -10.452975      0.223021      4.255579
  H     -11.598293      0.100181      5.609831
  H     -10.399226     -1.912894      6.479359
  H     -10.912572     -2.199023      4.812053
  H      -8.098052     -1.339982      5.694789
  H      -8.631762     -1.500774      4.004518
  H      -9.586860     -4.011182      6.625171
  H      -8.025052     -3.280390      7.074525
  H      -6.839577     -5.248920      6.679830
  H      -8.403096     -5.992070      6.997511
  H      -7.476423     -6.932032      4.922495
  H      -8.889321     -5.957447      4.526432
  H      -7.412467     -6.293120      2.216156
  H      -9.704616     -5.801746      2.372863
  H      -9.395004     -4.182816      3.024504
  H      -9.152345     -5.061669      0.090521
  H     -10.088268     -3.689853      0.726552
  H      -8.000409     -2.534229      1.395070
  H      -7.632459     -3.123324     -0.237207
  H      -5.983804     -3.818678      1.843255
  H      -6.398939     -5.013986      0.621250
  H      -6.345011     -3.320311      5.069440
  H      -7.056535     -2.884907      3.518108
  H      -2.646804    -11.029909      9.212365
  H      -1.266251    -10.586896     10.240330
  H      -1.081961    -10.632288      8.473637
  H      -2.865859     -8.649868     10.029867
  H      -1.302918     -8.251238      9.312224
  H      -2.169412     -8.814483      7.037861
  H      -3.736806     -9.259466      7.727360
  H      -4.530243     -7.364371      9.456904
  H      -5.430543     -7.290683      7.923502
  H      -4.084308     -5.023250      9.463015
  H      -5.726144     -5.126187      8.838228
  H      -4.881261     -5.033355      6.504380
  H      -4.428372     -3.584819      7.390837
  H      -2.210730     -2.936159      6.554498
  H      -2.281912     -3.892966      9.427878
  H      -2.778721     -2.354754      8.730801
  H      -0.649944     -1.523182      9.438012
  H      -0.121467     -3.165580      9.820969
  H       1.301623     -2.703902      7.920830
  H       0.035413     -1.759251      7.110953
  H       0.007212     -4.792418      7.566115
  H      -0.075708     -3.955541      5.999092
  H      -2.063478     -5.874294      8.743418
  H      -1.402337     -6.628917      7.308758
  N      -4.156609     -2.695819      4.908734
  H      -4.202438     -1.778599      5.348561
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5661799-QIU5/orca E -6291.297311258874
  N      -3.163539     -3.502934      2.345916
  C      -3.055454     -4.487828      1.272324
  C      -2.380677     -5.746963      1.782356
  N      -3.110735     -6.227026      2.971337
  C      -4.305938     -7.015176      2.617267
  C      -5.344066     -6.830658      3.707063
  N      -5.573847     -5.396443      3.932315
  Mo     -3.908106     -4.261563      4.111336
  N      -2.738933     -5.189767      5.463228
  C      -1.627777     -5.914649      4.861073
  C      -2.222597     -6.942966      3.912771
  H      -0.995400     -6.428543      5.598950
  H      -0.948055     -5.244249      4.301819
  H      -2.827529     -7.644681      4.502979
  H      -1.455714     -7.515522      3.359099
  H      -6.261560     -7.358281      3.403875
  H      -4.999200     -7.312459      4.642787
  H      -4.708804     -6.617275      1.675309
  H      -4.046201     -8.079656      2.463603
  H      -2.497514     -4.111629      0.408884
  H      -4.055847     -4.745749      0.873118
  H      -1.353163     -5.507437      2.089705
  H      -2.336094     -6.538414      1.009423
  C      -0.979914     -0.967578     -3.531709
  C      -1.518547     -0.781409     -2.114885
  C      -2.384211     -1.976840     -1.682441
  N      -2.990435     -1.931683     -0.356737
  C      -4.015784     -0.909167     -0.199627
  C      -4.729956     -1.108770      1.129993
  C      -3.736580     -1.073545      2.287050
  C      -2.612709     -2.125406      2.132087
  C      -1.491481     -1.869651      3.189475
  C      -0.979890     -0.410694      3.331607
  C       0.511999     -0.538541      3.666187
  C       0.948900     -1.730727      2.809265
  C      -0.204707     -2.727448      2.994420
  C      -2.011364     -1.902834      0.724926
  C     -10.519929     -0.043744      5.256864
  C     -10.204285     -1.531444      5.401310
  C      -8.769581     -1.849493      4.983870
  N      -8.463147     -3.273149      4.965844
  C      -8.524632     -3.874258      6.300490
  C      -7.881593     -5.271706      6.297338
  C      -7.869100     -5.863551      4.891461
  C      -7.016578     -5.010776      3.908496
  C      -7.547066     -5.217735      2.450978
  C      -9.048716     -4.880923      2.227668
  C      -9.120838     -4.268072      0.823190
  C      -7.826565     -3.452742      0.741925
  C      -6.786555     -4.379343      1.388579
  C      -7.159344     -3.535636      4.351137
  C      -1.679621    -10.389706      9.288004
  C      -2.128412     -8.932558      9.206300
  C      -2.817208     -8.620500      7.866358
  N      -3.317165     -7.266563      7.681684
  C      -4.514281     -6.957021      8.468746
  C      -4.680536     -5.441665      8.613955
  C      -4.255061     -4.724398      7.335218
  C      -2.768524     -4.973266      6.932685
  C      -1.904829     -3.730643      7.282119
  C      -2.040032     -3.147814      8.717667
  C      -0.662880     -2.520256      9.060525
  C       0.159196     -2.604682      7.762862
  C      -0.385045     -3.862407      7.081612
  C      -2.305553     -6.221651      7.723220
  H      -0.358494     -0.117130     -3.846282
  H      -1.801966     -1.068078     -4.257413
  H      -0.363148     -1.877031     -3.604175
  H      -2.112990      0.144684     -2.060349
  H      -0.678764     -0.656970     -1.412417
  H      -3.201613     -2.103978     -2.414007
  H      -1.769287     -2.894546     -1.736231
  H      -3.589418      0.121673     -0.231956
  H      -4.719926     -0.995446     -1.043128
  H      -5.497382     -0.329803      1.262685
  H      -5.245630     -2.079696      1.112501
  H      -3.284936     -0.069128      2.335469
  H      -4.252440     -1.248418      3.239614
  H      -1.952974     -2.158318      4.144126
  H      -1.086624      0.140521      2.383559
  H      -1.541584      0.151993      4.090862
  H       1.080357      0.381886      3.466715
  H       0.642732     -0.785386      4.733975
  H       1.018213     -1.417965      1.753539
  H       1.926671     -2.144536      3.096175
  H      -0.023055     -3.323056      3.901310
  H      -0.285911     -3.444731      2.166587
  H      -1.235484     -2.651014      0.502742
  H      -1.485739     -0.925778      0.762701
  H      -9.843907      0.567595      5.874117
  H     -10.405022      0.285690      4.212790
  H     -11.549865      0.180147      5.568329
  H     -10.371795     -1.842383      6.444370
  H     -10.890506     -2.129680      4.779482
  H      -8.065665     -1.293033      5.650546
  H      -8.604908     -1.464284      3.963432
  H      -9.579847     -3.938801      6.606206
  H      -8.008273     -3.224837      7.046708
  H      -6.850889     -5.212309      6.670620
  H      -8.424180     -5.933546      6.988641
  H      -7.501982     -6.897992      4.920023
  H      -8.900508     -5.907392      4.513695
  H      -7.406949     -6.285751      2.218437
  H      -9.693477     -5.764008      2.340230
  H      -9.372163     -4.141719      2.975281
  H      -9.106043     -5.060526      0.055339
  H     -10.029473     -3.668786      0.663313
  H      -7.935630     -2.531192      1.338496
  H      -7.554426     -3.149024     -0.279285
  H      -5.941862     -3.835077      1.833371
  H      -6.355064     -5.040902      0.621993
  H      -6.333098     -3.287658      5.042125
  H      -7.042118     -2.866081      3.486693
  H      -2.537843    -11.073640      9.199137
  H      -1.175101    -10.608013     10.239924
  H      -0.978074    -10.633573      8.474799
  H      -2.814650     -8.705967     10.038238
  H      -1.259628     -8.265557      9.329177
  H      -2.106555     -8.837796      7.047724
  H      -3.668275     -9.311393      7.730552
  H      -4.484854     -7.421870      9.476601
  H      -5.389811     -7.382536      7.945151
  H      -4.099125     -5.076569      9.473470
  H      -5.733790     -5.213364      8.838387
  H      -4.878164     -5.098759      6.509782
  H      -4.452610     -3.646816      7.403041
  H      -2.256606     -2.956948      6.578196
  H      -2.293390     -3.926252      9.450523
  H      -2.850790     -2.406879      8.758933
  H      -0.748271     -1.493017      9.441929
  H      -0.166981     -3.111367      9.845892
  H       1.243753     -2.634878      7.942364
  H      -0.044202     -1.729290      7.123031
  H       0.002781     -4.759078      7.595053
  H      -0.096972     -3.932193      6.024817
  H      -2.046407     -5.904243      8.755665
  H      -1.377615     -6.640713      7.316542
  N      -4.125338     -2.702770      4.934863
  H      -4.168757     -1.788376      5.380787
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5661799-QIU5/orca E -6291.297629647559
  N      -3.166348     -3.497685      2.367580
  C      -3.034878     -4.482895      1.294163
  C      -2.349548     -5.736939      1.803949
  N      -3.074662     -6.227265      2.991112
  C      -4.269154     -7.018887      2.640083
  C      -5.304404     -6.831167      3.732480
  N      -5.536949     -5.395177      3.933813
  Mo     -3.872055     -4.263548      4.137077
  N      -2.721315     -5.219871      5.494643
  C      -1.600936     -5.926605      4.889457
  C      -2.182693     -6.946926      3.925912
  H      -0.967753     -6.443500      5.624502
  H      -0.923005     -5.244382      4.341322
  H      -2.785016     -7.662127      4.502546
  H      -1.409669     -7.506138      3.367145
  H      -6.219941     -7.368689      3.440641
  H      -4.951080     -7.295372      4.673729
  H      -4.673977     -6.623488      1.697940
  H      -4.007957     -8.083258      2.488083
  H      -2.472701     -4.101571      0.436319
  H      -4.029106     -4.749097      0.887197
  H      -1.324027     -5.489738      2.112204
  H      -2.296131     -6.524914      1.027993
  C      -1.156741     -0.890775     -3.535311
  C      -1.656907     -0.724862     -2.102164
  C      -2.500223     -1.932203     -1.659086
  N      -3.074640     -1.902781     -0.318835
  C      -4.113033     -0.897800     -0.132347
  C      -4.792218     -1.114281      1.213065
  C      -3.771676     -1.075360      2.345596
  C      -2.638082     -2.108941      2.156226
  C      -1.504923     -1.848870      3.197760
  C      -0.996198     -0.388126      3.329767
  C       0.496995     -0.512158      3.657931
  C       0.932400     -1.705727      2.802018
  C      -0.218168     -2.705045      2.993219
  C      -2.070699     -1.862748      0.739310
  C     -10.456945      0.006195      5.130803
  C     -10.144901     -1.478241      5.309892
  C      -8.718135     -1.813275      4.879449
  N      -8.414277     -3.237452      4.901585
  C      -8.458692     -3.797340      6.253969
  C      -7.827351     -5.200487      6.284263
  C      -7.829406     -5.830238      4.894931
  C      -6.978604     -5.009392      3.886094
  C      -7.506672     -5.268032      2.434548
  C      -9.004385     -4.923768      2.193415
  C      -9.066610     -4.364181      0.766326
  C      -7.762517     -3.568965      0.655581
  C      -6.735122     -4.480975      1.341725
  C      -7.119415     -3.520034      4.277444
  C      -1.784528    -10.466298      9.249126
  C      -2.196243     -8.997016      9.206057
  C      -2.911675     -8.641760      7.890828
  N      -3.363695     -7.267574      7.735457
  C      -4.520856     -6.919043      8.562115
  C      -4.664451     -5.395562      8.655894
  C      -4.230454     -4.722626      7.357135
  C      -2.748103     -5.000177      6.962728
  C      -1.864472     -3.772464      7.310805
  C      -2.001030     -3.173390      8.737755
  C      -0.627438     -2.528904      9.067085
  C       0.210207     -2.665753      7.783009
  C      -0.345450     -3.932073      7.127210
  C      -2.313463     -6.259758      7.755333
  H      -0.550844     -0.032142     -3.857640
  H      -1.997900     -0.989808     -4.238892
  H      -0.535392     -1.794414     -3.635615
  H      -2.256748      0.195642     -2.019886
  H      -0.799193     -0.601721     -1.421546
  H      -3.333938     -2.062045     -2.371310
  H      -1.877755     -2.843188     -1.735128
  H      -3.704028      0.139671     -0.171052
  H      -4.835916     -0.991986     -0.958869
  H      -5.563470     -0.343792      1.370640
  H      -5.299031     -2.090265      1.201020
  H      -3.330897     -0.065759      2.389618
  H      -4.264396     -1.260238      3.308036
  H      -1.955762     -2.133660      4.159280
  H      -1.108947      0.158494      2.379722
  H      -1.555539      0.176741      4.089114
  H       1.062533      0.408914      3.453712
  H       0.632540     -0.755586      4.725957
  H       0.995603     -1.394810      1.745412
  H       1.912281     -2.116981      3.084870
  H      -0.030212     -3.304045      3.896931
  H      -0.301905     -3.419524      2.163118
  H      -1.285046     -2.592949      0.493958
  H      -1.561965     -0.876748      0.774874
  H      -9.770152      0.630785      5.722298
  H     -10.355520      0.308510      4.077193
  H     -11.481481      0.242584      5.450555
  H     -10.297546     -1.760289      6.363336
  H     -10.843068     -2.090238      4.715424
  H      -8.002214     -1.237136      5.515948
  H      -8.568975     -1.462375      3.844476
  H      -9.509400     -3.843260      6.577953
  H      -7.925433     -3.130380      6.972306
  H      -6.793110     -5.139890      6.647276
  H      -8.370202     -5.838522      6.997398
  H      -7.467320     -6.866419      4.945942
  H      -8.863273     -5.876995      4.524505
  H      -7.380372     -6.345419      2.242606
  H      -9.658831     -5.795203      2.336835
  H      -9.323319     -4.154698      2.911981
  H      -9.063194     -5.184356      0.028293
  H      -9.967327     -3.759464      0.583587
  H      -7.861047     -2.622106      1.212940
  H      -7.483682     -3.309944     -0.376127
  H      -5.884301     -3.931791      1.768656
  H      -6.309877     -5.176885      0.602347
  H      -6.283524     -3.247431      4.947454
  H      -7.015011     -2.881660      3.387554
  H      -2.662038    -11.126083      9.166558
  H      -1.265291    -10.716894     10.185056
  H      -1.107436    -10.712729      8.416255
  H      -2.852677     -8.768458     10.061003
  H      -1.307086     -8.355087      9.316493
  H      -2.232608     -8.876366      7.050480
  H      -3.792367     -9.297640      7.772147
  H      -4.453536     -7.341347      9.587944
  H      -5.418516     -7.359355      8.091774
  H      -4.071928     -5.013909      9.500656
  H      -5.711778     -5.140663      8.878530
  H      -4.854922     -5.109657      6.538835
  H      -4.413448     -3.640913      7.396616
  H      -2.194734     -2.998559      6.595857
  H      -2.240885     -3.946710      9.480849
  H      -2.820148     -2.441723      8.775575
  H      -0.718409     -1.486372      9.402732
  H      -0.139580     -3.083042      9.883611
  H       1.291607     -2.707366      7.977709
  H       0.029526     -1.806773      7.114767
  H       0.021450     -4.823720      7.664394
  H      -0.047974     -4.030799      6.075286
  H      -2.030610     -5.949686      8.783428
  H      -1.406690     -6.710066      7.335760
  N      -4.068579     -2.716648      4.990000
  H      -4.128757     -1.812673      5.455410
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5661799-QIU5/orca E -6291.297957931267
  N      -3.171128     -3.486856      2.397638
  C      -3.011744     -4.466764      1.321142
  C      -2.319744     -5.715766      1.832830
  N      -3.048529     -6.219468      3.011624
  C      -4.241427     -7.010901      2.652290
  C      -5.278902     -6.826346      3.743748
  N      -5.513309     -5.390217      3.935265
  Mo     -3.846629     -4.264356      4.165284
  N      -2.714040     -5.250657      5.528136
  C      -1.587221     -5.947330      4.924299
  C      -2.158784     -6.951229      3.939391
  H      -0.964238     -6.477759      5.658943
  H      -0.901338     -5.257590      4.394482
  H      -2.763001     -7.679380      4.497593
  H      -1.380922     -7.498403      3.375580
  H      -6.191196     -7.369483      3.452784
  H      -4.923671     -7.283423      4.687604
  H      -4.644514     -6.612094      1.710922
  H      -3.977925     -8.074126      2.496184
  H      -2.437866     -4.076829      0.474411
  H      -3.996560     -4.739703      0.898435
  H      -1.299090     -5.460470      2.151160
  H      -2.250799     -6.498152      1.052573
  C      -1.305973     -0.885184     -3.533931
  C      -1.780789     -0.719271     -2.092320
  C      -2.601323     -1.934372     -1.628011
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  C       0.458386     -0.454913      3.672249
  C       0.905415     -1.642045      2.813323
  C      -0.235236     -2.654306      2.999437
  C      -2.128757     -1.834537      0.760557
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  C     -10.092457     -1.407825      5.201386
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  N      -8.375574     -3.189894      4.832545
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  C      -7.483421     -5.299548      2.423617
  C      -8.972162     -4.923805      2.171348
  C      -9.021195     -4.403539      0.728867
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  C      -6.692620     -4.573399      1.302698
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  C       0.252193     -2.721693      7.787296
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  H      -0.715544     -0.021440     -3.871135
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  H      -0.676862     -1.782493     -3.643021
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  H      -1.600170      0.212193      4.107415
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  H       0.965334     -1.326901      1.757743
  H       1.889402     -2.044425      3.094705
  H      -0.039849     -3.263355      3.895295
  H      -0.314474     -3.359231      2.160642
  H      -1.331881     -2.549326      0.505768
  H      -1.639065     -0.838708      0.783556
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  H     -10.238216     -1.658201      6.263791
  H     -10.800279     -2.031803      4.631216
  H      -7.946784     -1.173462      5.380201
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  H      -8.344429     -5.730116      7.000813
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  H      -9.903429     -3.775987      0.532714
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  H      -6.293470     -5.306374      0.584606
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  H      -1.304501    -10.803912     10.151031
  H      -1.143748    -10.763750      8.383195
  H      -2.877663     -8.845110     10.069482
  H      -1.332911     -8.423757      9.327152
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  H      -5.419613     -7.378288      8.170869
  H      -4.045815     -5.026110      9.537476
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  H      -2.782634     -2.514439      8.839738
  H      -0.681793     -1.501825      9.372818
  H      -0.079124     -3.071463      9.905998
  H       1.333954     -2.767966      7.978488
  H       0.075664     -1.873302      7.104634
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  H      -1.413022     -6.758220      7.344723
  N      -4.038701     -2.731742      5.047307
  H      -4.140070     -1.842332      5.534163
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5661799-QIU5/orca E -6291.298377888342
  N      -3.163425     -3.482423      2.413969
  C      -2.976321     -4.458388      1.335849
  C      -2.285210     -5.702999      1.856770
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  C      -5.258724     -6.817024      3.741761
  N      -5.493235     -5.379830      3.928892
  Mo     -3.820694     -4.266148      4.179283
  N      -2.706485     -5.278938      5.549417
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  C      -2.142193     -6.960934      3.948709
  H      -0.958989     -6.511113      5.679899
  H      -0.884221     -5.275929      4.428037
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  H      -1.271597     -5.440815      2.192348
  H      -2.197651     -6.481179      1.074285
  C      -1.429635     -0.862764     -3.534319
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  H      -0.851098      0.005385     -3.881045
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  H      -5.661648     -0.367630      1.523297
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  H     -11.392296      0.373283      5.161988
  H     -10.205993     -1.579846      6.171229
  H     -10.776017     -2.001585      4.553236
  H      -7.920038     -1.120614      5.265866
  H      -8.508639     -1.437120      3.616970
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  H      -6.729106     -4.978056      6.600561
  H      -8.313206     -5.634474      7.004734
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  H      -8.825610     -5.797661      4.534201
  H      -7.373349     -6.407863      2.288079
  H      -9.633772     -5.798701      2.353816
  H      -9.262081     -4.145168      2.860326
  H      -9.056108     -5.303353      0.021052
  H      -9.906151     -3.827949      0.523260
  H      -7.759757     -2.727113      1.071137
  H      -7.422500     -3.500332     -0.486237
  H      -5.814125     -4.071901      1.668577
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  H      -6.217992     -3.158955      4.788185
  H      -6.970821     -2.895309      3.216481
  H      -2.723914    -11.218649      9.110859
  H      -1.318692    -10.854603     10.134363
  H      -1.169051    -10.798278      8.365684
  H      -2.881536     -8.887342     10.082415
  H      -1.339671     -8.466301      9.331822
  H      -2.297119     -8.929927      7.063327
  H      -3.857794     -9.333566      7.794738
  H      -4.395446     -7.340455      9.687131
  H      -5.422669     -7.385578      8.233302
  H      -4.011060     -5.035246      9.561178
  H      -5.664398     -5.138627      8.968977
  H      -4.833676     -5.140707      6.610808
  H      -4.369352     -3.675152      7.461123
  H      -2.135981     -3.060371      6.677490
  H      -2.083818     -4.075804      9.547869
  H      -2.768746     -2.588640      8.897245
  H      -0.681512     -1.516813      9.358772
  H      -0.049882     -3.058911      9.935023
  H       1.355093     -2.805108      7.998629
  H       0.102759     -1.912857      7.114785
  H       0.066167     -4.918187      7.721801
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  H      -2.009497     -6.036409      8.825910
  H      -1.416981     -6.794657      7.361040
  N      -4.007165     -2.746679      5.084659
  H      -4.156542     -1.873763      5.589852
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5661799-QIU5/orca E -6291.298823278753
  N      -3.157655     -3.486419      2.430497
  C      -2.962759     -4.460096      1.350445
  C      -2.279887     -5.705252      1.878519
  N      -3.024811     -6.219634      3.041880
  C      -4.218518     -7.005873      2.669622
  C      -5.259406     -6.805034      3.759314
  N      -5.492586     -5.364796      3.933176
  Mo     -3.810518     -4.269207      4.194505
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  C      -2.140443     -6.972297      3.960714
  H      -0.955610     -6.536419      5.691516
  H      -0.881777     -5.290836      4.445866
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  C      -1.541443     -0.847119     -3.535216
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  C      -2.753450     -1.918221     -1.584672
  N      -3.252543     -1.894974     -0.214078
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  C      -1.023577     -0.327661      3.353938
  C       0.468565     -0.447288      3.690203
  C       0.917611     -1.631008      2.826977
  C      -0.234740     -2.638072      2.980713
  C      -2.194817     -1.795184      0.783610
  C     -10.349073      0.172450      4.714078
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  N      -8.335025     -3.097511      4.716830
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  N      -3.358357     -7.357930      7.785992
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  H      -0.976805      0.026568     -3.891297
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  H      -3.948817      0.124963     -0.059482
  H      -5.079870     -1.060258     -0.766392
  H      -5.685603     -0.378561      1.597027
  H      -5.405098     -2.122225      1.432250
  H      -3.405979     -0.052549      2.486134
  H      -4.254768     -1.260922      3.468209
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  H      -1.137338      0.220033      2.404183
  H      -1.588284      0.232157      4.113385
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  H       0.596873     -0.697984      4.757486
  H       0.999047     -1.305055      1.775952
  H       1.893886     -2.044395      3.120243
  H      -0.050067     -3.285381      3.852451
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  H      -1.382851     -2.481245      0.497946
  H      -1.739614     -0.783202      0.796000
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  H     -10.264067      0.387951      3.637553
  H     -11.366986      0.442177      5.029827
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  H      -8.306137     -5.531730      7.008631
  H      -7.440224     -6.729651      5.018600
  H      -8.827776     -5.753253      4.540427
  H      -7.381728     -6.411489      2.306467
  H      -9.633849     -5.775735      2.347393
  H      -9.248063     -4.119350      2.832696
  H      -9.046996     -5.323761      0.012669
  H      -9.878830     -3.828631      0.487586
  H      -7.718906     -2.747755      1.024083
  H      -7.390252     -3.547820     -0.522115
  H      -5.789780     -4.109357      1.638909
  H      -6.298335     -5.409816      0.561927
  H      -6.202997     -3.110193      4.729361
  H      -6.961187     -2.888931      3.153202
  H      -2.645515    -11.252139      9.114651
  H      -1.256337    -10.868446     10.153339
  H      -1.090584    -10.804864      8.385553
  H      -2.852576     -8.926975     10.088729
  H      -1.307373     -8.478863      9.358152
  H      -2.229097     -8.950759      7.076570
  H      -3.790034     -9.389172      7.787408
  H      -4.393617     -7.423679      9.668432
  H      -5.406851     -7.440484      8.206125
  H      -4.004918     -5.111784      9.582476
  H      -5.659866     -5.215647      8.991641
  H      -4.832914     -5.180992      6.633132
  H      -4.380412     -3.721644      7.499901
  H      -2.153016     -3.076847      6.724952
  H      -2.020854     -4.150906      9.574326
  H      -2.788410     -2.681739      8.973027
  H      -0.736268     -1.516220      9.348140
  H      -0.047423     -3.018011      9.963628
  H       1.338962     -2.794113      8.014776
  H       0.080325     -1.913354      7.129828
  H       0.080867     -4.919249      7.732134
  H      -0.017921     -4.145389      6.133065
  H      -2.011524     -6.065509      8.843392
  H      -1.394852     -6.806969      7.380797
  N      -3.996360     -2.760673      5.116106
  H      -4.211599     -1.909517      5.635964
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5661799-QIU5/orca E -6291.299288123511
  N      -3.143673     -3.480013      2.439742
  C      -2.933883     -4.445534      1.355525
  C      -2.259941     -5.693974      1.886339
  N      -3.015912     -6.217027      3.038196
  C      -4.211268     -6.994142      2.652666
  C      -5.252830     -6.788734      3.742397
  N      -5.484427     -5.347546      3.919865
  Mo     -3.798296     -4.267823      4.199609
  N      -2.706171     -5.329519      5.572132
  C      -1.569505     -6.004953      4.965525
  C      -2.138014     -6.983075      3.952665
  H      -0.952818     -6.560678      5.687455
  H      -0.880919     -5.305526      4.450527
  H      -2.745093     -7.723292      4.491075
  H      -1.358529     -7.518916      3.380387
  H      -6.168531     -7.335261      3.469209
  H      -4.889406     -7.232304      4.688491
  H      -4.606318     -6.596355      1.708517
  H      -3.951131     -8.058111      2.502958
  H      -2.310429     -4.048839      0.546794
  H      -3.893538     -4.716603      0.878448
  H      -1.254218     -5.433861      2.246438
  H      -2.157145     -6.465064      1.097885
  C      -1.626765     -0.857432     -3.542379
  C      -2.044524     -0.688879     -2.083102
  C      -2.801073     -1.925368     -1.566536
  N      -3.280380     -1.898296     -0.188603
  C      -4.356137     -0.943849      0.051032
  C      -4.928018     -1.149581      1.448430
  C      -3.826913     -1.063702      2.501804
  C      -2.677689     -2.059428      2.237104
  C      -1.507960     -1.778150      3.231097
  C      -0.996093     -0.318162      3.339467
  C       0.488276     -0.455653      3.703488
  C       0.936515     -1.655094      2.861693
  C      -0.235674     -2.642887      2.996026
  C      -2.211794     -1.772496      0.793950
  C     -10.314011      0.215031      4.652274
  C     -10.008795     -1.247265      4.973497
  C      -8.593631     -1.637331      4.552510
  N      -8.311738     -3.060469      4.686057
  C      -8.349209     -3.507296      6.081439
  C      -7.742387     -4.912661      6.226919
  C      -7.776566     -5.662729      4.899479
  C      -6.918014     -4.942273      3.823013
  C      -7.460013     -5.312489      2.402360
  C      -8.949347     -4.939362      2.149660
  C      -9.010467     -4.478382      0.687037
  C      -7.680100     -3.744001      0.500928
  C      -6.676199     -4.644305      1.236073
  C      -7.031466     -3.418530      4.068014
  C      -1.738277    -10.610646      9.238459
  C      -2.157462     -9.141590      9.236645
  C      -2.887727     -8.765999      7.935070
  N      -3.346656     -7.392741      7.795632
  C      -4.477684     -7.040065      8.659027
  C      -4.607713     -5.518736      8.762453
  C      -4.202768     -4.851422      7.450716
  C      -2.722615     -5.118168      7.042354
  C      -1.830626     -3.900969      7.413733
  C      -1.939341     -3.356770      8.858904
  C      -0.636954     -2.547096      9.105390
  C       0.222217     -2.744118      7.836616
  C      -0.311723     -4.038286      7.213575
  C      -2.291742     -6.388962      7.812139
  H      -1.079787      0.021161     -3.913606
  H      -2.504718     -1.003822     -4.191059
  H      -0.973772     -1.735531     -3.668568
  H      -2.680309      0.205185     -1.978562
  H      -1.152897     -0.514506     -1.459259
  H      -3.676050     -2.102217     -2.216331
  H      -2.143419     -2.808198     -1.674159
  H      -4.006581      0.111949     -0.041813
  H      -5.129239     -1.099188     -0.718987
  H      -5.704768     -0.393893      1.646868
  H      -5.408743     -2.136015      1.498345
  H      -3.407125     -0.043817      2.496816
  H      -4.228518     -1.248821      3.506296
  H      -1.927461     -2.048273      4.210120
  H      -1.085498      0.213284      2.377984
  H      -1.563979      0.263347      4.079818
  H       1.069051      0.458909      3.511741
  H       0.592816     -0.695885      4.775704
  H       1.050399     -1.340221      1.810395
  H       1.898648     -2.081278      3.182162
  H      -0.074209     -3.300186      3.864641
  H      -0.328634     -3.303131      2.122830
  H      -1.385354     -2.436564      0.497600
  H      -1.785623     -0.747984      0.801135
  H      -9.607945      0.888975      5.161869
  H     -10.237477      0.410456      3.571373
  H     -11.328781      0.492203      4.971673
  H     -10.142124     -1.417914      6.053363
  H     -10.724035     -1.909921      4.458528
  H      -7.860546     -1.025224      5.133851
  H      -8.451724     -1.367890      3.491534
  H      -9.396850     -3.508163      6.418697
  H      -7.798617     -2.790430      6.736247
  H      -6.699573     -4.832986      6.561170
  H      -8.280617     -5.471207      7.006913
  H      -7.418583     -6.693065      5.028272
  H      -8.816049     -5.732023      4.545387
  H      -7.371731     -6.405819      2.306240
  H      -9.625878     -5.782899      2.349467
  H      -9.249339     -4.119763      2.819115
  H      -9.051580     -5.350180      0.011202
  H      -9.891050     -3.854060      0.472408
  H      -7.735259     -2.757045      0.991194
  H      -7.410246     -3.568931     -0.551171
  H      -5.794131     -4.102478      1.602738
  H      -6.308646     -5.419414      0.545874
  H      -6.179631     -3.082128      4.692105
  H      -6.946063     -2.877566      3.116198
  H      -2.614167    -11.272432      9.148662
  H      -1.207751    -10.882871     10.162212
  H      -1.070965    -10.832992      8.390731
  H      -2.806958     -8.940560     10.103883
  H      -1.268596     -8.499999      9.353123
  H      -2.215877     -8.982134      7.084366
  H      -3.765352     -9.427266      7.815519
  H      -4.376696     -7.465980      9.679313
  H      -5.398991     -7.470727      8.224949
  H      -3.987707     -5.141387      9.589174
  H      -5.647631     -5.258143      9.011687
  H      -4.831163     -5.257191      6.645583
  H      -4.403272     -3.772480      7.482575
  H      -2.171024     -3.100082      6.733806
  H      -2.003018     -4.184399      9.580862
  H      -2.844196     -2.747978      8.995705
  H      -0.839446     -1.483804      9.297657
  H      -0.107820     -2.930983      9.990332
  H       1.299980     -2.773598      8.053938
  H       0.055987     -1.912594      7.131914
  H       0.077540     -4.910539      7.768570
  H      -0.017957     -4.151000      6.161494
  H      -1.994044     -6.091549      8.840176
  H      -1.389439     -6.837662      7.377472
  N      -3.980619     -2.777635      5.149281
  H      -4.270955     -1.960615      5.688766
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5661799-QIU5/orca E -6291.299609923438
  N      -3.131572     -3.480872      2.462228
  C      -2.911061     -4.443199      1.378184
  C      -2.237641     -5.693153      1.907480
  N      -2.992170     -6.219282      3.058403
  C      -4.189351     -6.994388      2.674114
  C      -5.228897     -6.781164      3.764182
  N      -5.461152     -5.338579      3.928664
  Mo     -3.779163     -4.264774      4.223976
  N      -2.694144     -5.343965      5.596625
  C      -1.552509     -6.007940      4.988921
  C      -2.112719     -6.985790      3.969730
  H      -0.932230     -6.560147      5.709868
  H      -0.866898     -5.302928      4.477089
  H      -2.716800     -7.731259      4.503917
  H      -1.329569     -7.514423      3.395481
  H      -6.146908     -7.330385      3.503679
  H      -4.859281     -7.214560      4.713008
  H      -4.581279     -6.598614      1.727846
  H      -3.932856     -8.059649      2.529024
  H      -2.279805     -4.043784      0.577111
  H      -3.866716     -4.712158      0.891971
  H      -1.231937     -5.434053      2.267965
  H      -2.135139     -6.461852      1.116173
  C      -1.836297     -0.823816     -3.546034
  C      -2.208973     -0.659088     -2.074159
  C      -2.929485     -1.906031     -1.532449
  N      -3.362434     -1.887140     -0.139195
  C      -4.444972     -0.950717      0.138735
  C      -4.966256     -1.163547      1.555078
  C      -3.830979     -1.070872      2.570940
  C      -2.682456     -2.055735      2.262821
  C      -1.489892     -1.779885      3.229886
  C      -0.971309     -0.322920      3.331586
  C       0.511106     -0.470920      3.697593
  C       0.954192     -1.665873      2.846807
  C      -0.224172     -2.648376      2.967298
  C      -2.264561     -1.746816      0.809070
  C     -10.249130      0.272947      4.496850
  C      -9.957987     -1.182598      4.859193
  C      -8.544363     -1.595764      4.454725
  N      -8.277559     -3.017845      4.621375
  C      -8.332061     -3.431990      6.025995
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  C      -7.757639     -5.618735      4.902414
  C      -6.890649     -4.929614      3.811824
  C      -7.422923     -5.323554      2.395030
  C      -8.903178     -4.936556      2.115734
  C      -8.939139     -4.501051      0.643758
  C      -7.594481     -3.790123      0.462226
  C      -6.614589     -4.691262      1.226208
  C      -6.995368     -3.400474      4.022483
  C      -1.749455    -10.654496      9.241318
  C      -2.160912     -9.183107      9.244968
  C      -2.888933     -8.799503      7.944786
  N      -3.343811     -7.423893      7.812200
  C      -4.475949     -7.074045      8.675346
  C      -4.608701     -5.552297      8.779498
  C      -4.200254     -4.888322      7.466361
  C      -2.717462     -5.144977      7.066904
  C      -1.835513     -3.924568      7.449141
  C      -1.932210     -3.398303      8.900631
  C      -0.656196     -2.541973      9.122118
  C       0.208753     -2.746180      7.856428
  C      -0.317620     -4.045392      7.236187
  C      -2.286774     -6.421717      7.830629
  H      -1.313580      0.061728     -3.934993
  H      -2.732396     -0.982618     -4.166210
  H      -1.175811     -1.693012     -3.692513
  H      -2.854011      0.225698     -1.950287
  H      -1.299736     -0.470531     -1.480563
  H      -3.822921     -2.096081     -2.152593
  H      -2.262847     -2.778980     -1.662512
  H      -4.116923      0.110905      0.033845
  H      -5.241841     -1.119512     -0.603581
  H      -5.742754     -0.415306      1.780308
  H      -5.437408     -2.154675      1.620213
  H      -3.417285     -0.048707      2.554141
  H      -4.192715     -1.262383      3.588753
  H      -1.887838     -2.049948      4.219217
  H      -1.055336      0.204951      2.367839
  H      -1.535289      0.265038      4.069574
  H       1.097930      0.441419      3.514379
  H       0.610991     -0.720309      4.768423
  H       1.075679     -1.342359      1.799116
  H       1.912411     -2.100466      3.167196
  H      -0.061683     -3.326536      3.819267
  H      -0.327585     -3.286594      2.079346
  H      -1.432374     -2.387225      0.478829
  H      -1.863557     -0.712139      0.813273
  H      -9.537400      0.954301      4.988216
  H     -10.169258      0.436159      3.410995
  H     -11.261576      0.568377      4.806759
  H     -10.097404     -1.323468      5.942495
  H     -10.676305     -1.852320      4.357998
  H      -7.808005     -0.978171      5.026262
  H      -8.394575     -1.350306      3.389146
  H      -9.383603     -3.422995      6.350848
  H      -7.787644     -2.700853      6.669982
  H      -6.687208     -4.745603      6.546284
  H      -8.269893     -5.370909      7.001933
  H      -7.398298     -6.644927      5.061661
  H      -8.795487     -5.698596      4.546326
  H      -7.347571     -6.419608      2.322523
  H      -9.592933     -5.766938      2.324541
  H      -9.199405     -4.099806      2.765107
  H      -8.984043     -5.384400     -0.016664
  H      -9.806850     -3.867495      0.406215
  H      -7.641638     -2.794042      0.934703
  H      -7.306309     -3.637043     -0.587794
  H      -5.727827     -4.157304      1.591311
  H      -6.254327     -5.487063      0.555919
  H      -6.145847     -3.057235      4.644386
  H      -6.902250     -2.882111      3.058642
  H      -2.629077    -11.310903      9.150182
  H      -1.219160    -10.932644     10.163265
  H      -1.084668    -10.876751      8.391647
  H      -2.809800     -8.981996     10.112461
  H      -1.269003     -8.546674      9.364607
  H      -2.218758     -9.014322      7.092323
  H      -3.768699     -9.457188      7.823118
  H      -4.376512     -7.506239      9.693658
  H      -5.396359     -7.502332      8.238110
  H      -3.995746     -5.170063      9.608782
  H      -5.651499     -5.296037      9.021578
  H      -4.818731     -5.307722      6.660356
  H      -4.409797     -3.810950      7.487273
  H      -2.188601     -3.118308      6.781726
  H      -1.940983     -4.236601      9.613285
  H      -2.856980     -2.828856      9.069384
  H      -0.893891     -1.480305      9.279670
  H      -0.117162     -2.879660     10.019308
  H       1.285780     -2.772532      8.077739
  H       0.044920     -1.918390      7.146952
  H       0.085366     -4.914906      7.785290
  H      -0.030582     -4.150772      6.181592
  H      -1.983992     -6.130826      8.858563
  H      -1.387961     -6.873465      7.392657
  N      -3.955106     -2.785123      5.191509
  H      -4.315317     -2.002473      5.741728
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5661799-QIU5/orca E -6291.299834286457
  N      -3.105979     -3.472899      2.448298
  C      -2.913293     -4.436167      1.364743
  C      -2.254034     -5.699556      1.885418
  N      -3.001701     -6.211054      3.047409
  C      -4.206359     -6.979188      2.678293
  C      -5.239305     -6.761409      3.771046
  N      -5.468414     -5.319436      3.937405
  Mo     -3.792061     -4.238041      4.210357
  N      -2.687118     -5.298539      5.577400
  C      -1.554378     -5.974760      4.968228
  C      -2.122380     -6.966008      3.963710
  H      -0.928783     -6.513485      5.693083
  H      -0.869745     -5.278220      4.443959
  H      -2.727898     -7.698894      4.513203
  H      -1.344042     -7.505969      3.392918
  H      -6.163093     -7.303842      3.516535
  H      -4.868118     -7.198732      4.718822
  H      -4.595751     -6.583857      1.730300
  H      -3.962254     -8.047991      2.536533
  H      -2.283989     -4.045480      0.558003
  H      -3.879324     -4.687272      0.887198
  H      -1.238940     -5.455987      2.228984
  H      -2.177014     -6.471842      1.094446
  C      -1.799254     -0.849666     -3.571835
  C      -2.180523     -0.662795     -2.104669
  C      -2.886601     -1.909218     -1.545730
  N      -3.318229     -1.880576     -0.153061
  C      -4.396546     -0.940064      0.124546
  C      -4.915136     -1.144003      1.543481
  C      -3.783232     -1.058760      2.559417
  C      -2.643542     -2.057257      2.251509
  C      -1.451524     -1.800166      3.223099
  C      -0.913506     -0.351870      3.325767
  C       0.556933     -0.521635      3.724677
  C       1.001336     -1.715836      2.873971
  C      -0.191692     -2.683249      2.961315
  C      -2.220636     -1.744557      0.797789
  C     -10.288115      0.256181      4.540538
  C      -9.992491     -1.198302      4.903460
  C      -8.577470     -1.605930      4.496596
  N      -8.306874     -3.027139      4.655963
  C      -8.367201     -3.449674      6.057783
  C      -7.731024     -4.836468      6.233305
  C      -7.756896     -5.622376      4.926655
  C      -6.901975     -4.923499      3.831327
  C      -7.439756     -5.316226      2.414667
  C      -8.928571     -4.959472      2.146210
  C      -8.985450     -4.524027      0.674725
  C      -7.657487     -3.784456      0.484004
  C      -6.653656     -4.663712      1.242686
  C      -7.021429     -3.398631      4.058192
  C      -1.718527    -10.622071      9.267205
  C      -2.143345     -9.154793      9.235355
  C      -2.833733     -8.795423      7.908668
  N      -3.311776     -7.428874      7.757260
  C      -4.487961     -7.110661      8.573377
  C      -4.633231     -5.593239      8.731730
  C      -4.211402     -4.886592      7.444131
  C      -2.724793     -5.122898      7.050114
  C      -1.861576     -3.897630      7.449208
  C      -1.964350     -3.379539      8.903064
  C      -0.695667     -2.516730      9.130847
  C       0.188932     -2.727601      7.878287
  C      -0.344322     -4.015223      7.239306
  C      -2.278380     -6.403718      7.803979
  H      -1.284098      0.034645     -3.973001
  H      -2.690100     -1.028307     -4.193857
  H      -1.128819     -1.713906     -3.699625
  H      -2.837346      0.215579     -2.000191
  H      -1.275176     -0.450950     -1.512767
  H      -3.778298     -2.117290     -2.162707
  H      -2.211218     -2.776766     -1.665470
  H      -4.066797      0.120437      0.012553
  H      -5.197883     -1.110816     -0.612379
  H      -5.689080     -0.392299      1.765001
  H      -5.389351     -2.133098      1.615516
  H      -3.357963     -0.041659      2.543327
  H      -4.144510     -1.249642      3.577038
  H      -1.853303     -2.066126      4.214070
  H      -0.963952      0.167451      2.355543
  H      -1.483429      0.252125      4.045671
  H       1.160607      0.383267      3.561259
  H       0.628648     -0.780630      4.795511
  H       1.152532     -1.386335      1.832199
  H       1.945960     -2.165715      3.212307
  H      -0.046902     -3.377187      3.802681
  H      -0.292071     -3.303624      2.061181
  H      -1.385596     -2.377500      0.461337
  H      -1.826501     -0.706906      0.807669
  H      -9.575689      0.939845      5.027218
  H     -10.212149      0.414489      3.453956
  H     -11.299806      0.550162      4.853426
  H     -10.131422     -1.342072      5.986319
  H     -10.707636     -1.868988      4.399322
  H      -7.841577     -0.988930      5.069679
  H      -8.430455     -1.354281      3.432440
  H      -9.422256     -3.466327      6.371354
  H      -7.845684     -2.710746      6.711393
  H      -6.689348     -4.725468      6.560200
  H      -8.251009     -5.387806      7.030932
  H      -7.383698     -6.643807      5.089864
  H      -8.795136     -5.715299      4.577272
  H      -7.340515     -6.409886      2.332608
  H      -9.600682     -5.801493      2.363983
  H      -9.229723     -4.124238      2.794996
  H      -9.013090     -5.407886      0.014300
  H      -9.867597     -3.909375      0.443224
  H      -7.723593     -2.789232      0.956237
  H      -7.381894     -3.629511     -0.569029
  H      -5.777010     -4.109853      1.601173
  H      -6.277115     -5.450042      0.569757
  H      -6.174442     -3.059361      4.681412
  H      -6.935899     -2.870410      3.098935
  H      -2.589310    -11.287377      9.161003
  H      -1.212442    -10.879941     10.208133
  H      -1.027159    -10.849562      8.440657
  H      -2.822288     -8.946164     10.077581
  H      -1.262644     -8.507659      9.375666
  H      -2.134319     -9.003597      7.078051
  H      -3.696732     -9.469492      7.764337
  H      -4.441983     -7.594909      9.572054
  H      -5.383090     -7.514980      8.067362
  H      -4.042896     -5.230439      9.585595
  H      -5.684055     -5.357941      8.960870
  H      -4.819234     -5.290253      6.621287
  H      -4.423386     -3.810818      7.490671
  H      -2.218345     -3.091297      6.783908
  H      -1.968026     -4.221689      9.611989
  H      -2.892124     -2.816041      9.074420
  H      -0.942463     -1.454795      9.271031
  H      -0.169613     -2.841039     10.040104
  H       1.261429     -2.774490      8.117128
  H       0.052080     -1.891440      7.173338
  H       0.056801     -4.893622      7.774047
  H      -0.056979     -4.104238      6.183170
  H      -1.993495     -6.120383      8.838363
  H      -1.366844     -6.837599      7.375952
  N      -3.978979     -2.745530      5.164961
  H      -4.410803     -1.995459      5.711661
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5661799-QIU5/orca E -6291.300172130958
  N      -3.120821     -3.461108      2.467435
  C      -2.923618     -4.421045      1.379080
  C      -2.259724     -5.686853      1.888983
  N      -2.999806     -6.207793      3.050910
  C      -4.208969     -6.972755      2.690080
  C      -5.233622     -6.753846      3.791041
  N      -5.459864     -5.310477      3.946372
  Mo     -3.780489     -4.235796      4.228949
  N      -2.682743     -5.317880      5.587383
  C      -1.549901     -5.986291      4.969731
  C      -2.116954     -6.968551      3.958671
  H      -0.921382     -6.529120      5.689191
  H      -0.867757     -5.283002      4.450426
  H      -2.721835     -7.707671      4.500824
  H      -1.338832     -7.502753      3.382467
  H      -6.156809     -7.299799      3.544996
  H      -4.854906     -7.183279      4.738800
  H      -4.603840     -6.574615      1.745608
  H      -3.969348     -8.042552      2.544042
  H      -2.295368     -4.024479      0.574005
  H      -3.888711     -4.671273      0.901216
  H      -1.242752     -5.443789      2.228098
  H      -2.183986     -6.452459      1.092066
  C      -1.820649     -0.876730     -3.560695
  C      -2.207643     -0.680662     -2.096269
  C      -2.903946     -1.928103     -1.528035
  N      -3.338557     -1.888665     -0.137141
  C      -4.423715     -0.952591      0.128338
  C      -4.943231     -1.146366      1.548249
  C      -3.814232     -1.046569      2.565196
  C      -2.668708     -2.040229      2.268154
  C      -1.481760     -1.770135      3.239977
  C      -0.950896     -0.318532      3.334907
  C       0.516116     -0.479340      3.748154
  C       0.972559     -1.675556      2.906442
  C      -0.217392     -2.648403      2.985027
  C      -2.244037     -1.735365      0.814031
  C     -10.239873      0.309486      4.455450
  C      -9.952202     -1.140324      4.841891
  C      -8.544571     -1.566259      4.429456
  N      -8.280408     -2.985403      4.619085
  C      -8.333176     -3.379675      6.029480
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  C      -7.748821     -5.579952      4.938652
  C      -6.893133     -4.909334      3.827894
  C      -7.442028     -5.332553      2.423009
  C      -8.930608     -4.966664      2.161100
  C      -8.999189     -4.563240      0.681706
  C      -7.666771     -3.842526      0.459045
  C      -6.662780     -4.713753      1.227786
  C      -7.004439     -3.378430      4.015267
  C      -1.688427    -10.668523      9.205360
  C      -2.112401     -9.201177      9.199631
  C      -2.833586     -8.824780      7.893834
  N      -3.305140     -7.453971      7.766926
  C      -4.458995     -7.136108      8.612251
  C      -4.606827     -5.617512      8.758827
  C      -4.199804     -4.918146      7.464917
  C      -2.714907     -5.150221      7.062491
  C      -1.853883     -3.926326      7.469553
  C      -1.968694     -3.409845      8.920854
  C      -0.719884     -2.514797      9.140884
  C       0.187024     -2.744134      7.906827
  C      -0.334103     -4.040903      7.275429
  C      -2.264859     -6.435749      7.806729
  H      -1.311630      0.008221     -3.968375
  H      -2.708053     -1.068292     -4.183786
  H      -1.142692     -1.736401     -3.679448
  H      -2.872373      0.192827     -2.000596
  H      -1.306297     -0.455343     -1.503153
  H      -3.792814     -2.150104     -2.144387
  H      -2.221025     -2.791017     -1.638055
  H      -4.100126      0.108366      0.005145
  H      -5.223147     -1.135756     -0.607735
  H      -5.720326     -0.395615      1.762541
  H      -5.413260     -2.136698      1.627430
  H      -3.394180     -0.027223      2.540605
  H      -4.180262     -1.227842      3.582627
  H      -1.884370     -2.029953      4.230984
  H      -0.994432      0.191629      2.359343
  H      -1.530482      0.289289      4.043958
  H       1.116990      0.427742      3.586135
  H       0.579457     -0.732986      4.820592
  H       1.130624     -1.348578      1.864851
  H       1.916062     -2.120872      3.254084
  H      -0.075895     -3.346111      3.824209
  H      -0.308977     -3.265638      2.081439
  H      -1.404386     -2.365684      0.484847
  H      -1.853839     -0.696118      0.817195
  H      -9.519157      0.996558      4.924844
  H     -10.170333      0.448851      3.365750
  H     -11.247164      0.616787      4.769791
  H     -10.082165     -1.263261      5.928422
  H     -10.677481     -1.814715      4.357435
  H      -7.798858     -0.940365      4.979634
  H      -8.407101     -1.341888      3.357816
  H      -9.385983     -3.380956      6.351036
  H      -7.800930     -2.632938      6.665241
  H      -6.663008     -4.661430      6.546036
  H      -8.227703     -5.299658      7.041098
  H      -7.386952     -6.602674      5.118162
  H      -8.789376     -5.667373      4.593944
  H      -7.356486     -6.428344      2.364183
  H      -9.609002     -5.796968      2.403060
  H      -9.218319     -4.115273      2.795181
  H      -9.046812     -5.459396      0.039492
  H      -9.877375     -3.943195      0.448853
  H      -7.716368     -2.834852      0.906185
  H      -7.402586     -3.716610     -0.601168
  H      -5.776915     -4.161041      1.567362
  H      -6.297533     -5.516852      0.568412
  H      -6.146021     -3.026909      4.617708
  H      -6.927885     -2.876679      3.041155
  H      -2.561407    -11.332421      9.108041
  H      -1.164826    -10.938334     10.133421
  H      -1.012460    -10.887376      8.363904
  H      -2.770153     -9.001075     10.060656
  H      -1.227982     -8.555748      9.325664
  H      -2.154623     -9.030259      7.045957
  H      -3.704736     -9.491392      7.763654
  H      -4.384137     -7.603983      9.617005
  H      -5.362394     -7.555233      8.132974
  H      -4.002619     -5.250339      9.601761
  H      -5.653294     -5.378276      9.002121
  H      -4.811719     -5.323905      6.646518
  H      -4.412220     -3.842336      7.512592
  H      -2.206224     -3.118988      6.802453
  H      -1.949327     -4.250297      9.632024
  H      -2.909684     -2.869173      9.093375
  H      -0.989698     -1.454417      9.245707
  H      -0.200962     -2.799897     10.067393
  H       1.255222     -2.785327      8.164153
  H       0.060566     -1.919511      7.186639
  H       0.061748     -4.914373      7.822429
  H      -0.035629     -4.140299      6.223220
  H      -1.971982     -6.159985      8.841251
  H      -1.358814     -6.868386      7.366175
  N      -3.952556     -2.756948      5.207009
  H      -4.408072     -2.029722      5.765747
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5661799-QIU5/orca E -6291.300334793169
  N      -3.108782     -3.469542      2.475002
  C      -2.897954     -4.431745      1.389277
  C      -2.233736     -5.694720      1.904321
  N      -2.982098     -6.219172      3.057698
  C      -4.189684     -6.981989      2.689113
  C      -5.221353     -6.759461      3.783734
  N      -5.449720     -5.314535      3.933838
  Mo     -3.774093     -4.240581      4.231150
  N      -2.688656     -5.323369      5.597033
  C      -1.550828     -5.991614      4.987619
  C      -2.107197     -6.977267      3.975638
  H      -0.924234     -6.529340      5.713515
  H      -0.867685     -5.286888      4.471557
  H      -2.716964     -7.715510      4.513894
  H      -1.322901     -7.512883      3.409486
  H      -6.141748     -7.307901      3.534425
  H      -4.847892     -7.184348      4.734593
  H      -4.577678     -6.583868      1.742055
  H      -3.951493     -8.052834      2.545125
  H      -2.263846     -4.032982      0.589544
  H      -3.857097     -4.686351      0.903478
  H      -1.220426     -5.448082      2.252537
  H      -2.146865     -6.457772      1.106597
  C      -1.874513     -0.881218     -3.564790
  C      -2.250670     -0.686088     -2.097355
  C      -2.938442     -1.935130     -1.522414
  N      -3.358698     -1.895262     -0.127537
  C      -4.440758     -0.959053      0.147847
  C      -4.946970     -1.155970      1.571556
  C      -3.807950     -1.053890      2.577689
  C      -2.663319     -2.045839      2.271797
  C      -1.466826     -1.770837      3.229332
  C      -0.944486     -0.316311      3.327416
  C       0.526442     -0.470615      3.729044
  C       0.983825     -1.659004      2.876355
  C      -0.201107     -2.639137      2.953114
  C      -2.254180     -1.744756      0.812446
  C     -10.219984      0.312093      4.475269
  C      -9.935076     -1.141452      4.849613
  C      -8.527937     -1.566164      4.435169
  N      -8.265324     -2.986937      4.617043
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  C      -7.737252     -5.586203      4.923184
  C      -6.883443     -4.910227      3.814880
  C      -7.433582     -5.321089      2.408060
  C      -8.914106     -4.924685      2.142927
  C      -8.970947     -4.530727      0.661095
  C      -7.626987     -3.831206      0.438582
  C      -6.638537     -4.709672      1.219283
  C      -6.992310     -3.379628      4.008202
  C      -1.703009    -10.674202      9.197312
  C      -2.119653     -9.205062      9.195580
  C      -2.858241     -8.824979      7.900284
  N      -3.325777     -7.452464      7.780804
  C      -4.470769     -7.131662      8.636745
  C      -4.621362     -5.612735      8.766598
  C      -4.217526     -4.927073      7.465647
  C      -2.728825     -5.154869      7.071275
  C      -1.871433     -3.928165      7.481358
  C      -1.973427     -3.426877      8.937239
  C      -0.746858     -2.496339      9.135509
  C       0.162582     -2.727188      7.902540
  C      -0.352203     -4.027566      7.272169
  C      -2.281698     -6.438223      7.818639
  H      -1.372227      0.005482     -3.977192
  H      -2.766054     -1.076860     -4.180725
  H      -1.193964     -1.738196     -3.688469
  H      -2.917462      0.185239     -1.996475
  H      -1.345794     -0.457111     -1.510984
  H      -3.833565     -2.159183     -2.129247
  H      -2.255688     -2.797279     -1.639492
  H      -4.117290      0.101554      0.022995
  H      -5.247225     -1.140361     -0.581139
  H      -5.724008     -0.407480      1.794526
  H      -5.413799     -2.147881      1.652754
  H      -3.389802     -0.033770      2.548676
  H      -4.166814     -1.233274      3.598230
  H      -1.854175     -2.037650      4.223110
  H      -0.997876      0.197621      2.354084
  H      -1.523268      0.284446      4.043194
  H       1.120448      0.441268      3.568443
  H       0.599023     -0.730460      4.799405
  H       1.133501     -1.322888      1.836417
  H       1.931591     -2.102754      3.214704
  H      -0.050204     -3.348074      3.781359
  H      -0.297507     -3.244659      2.041725
  H      -1.422237     -2.381417      0.475788
  H      -1.855697     -0.708775      0.809164
  H      -9.500281      0.994318      4.953284
  H     -10.146215      0.461453      3.387072
  H     -11.228149      0.617884      4.788449
  H     -10.066341     -1.273655      5.934928
  H     -10.661116     -1.810767      4.359137
  H      -7.781971     -0.944255      4.989337
  H      -8.389356     -1.336451      3.364643
  H      -9.374851     -3.398883      6.342675
  H      -7.793655     -2.648258      6.668219
  H      -6.645531     -4.671378      6.528582
  H      -8.207239     -5.314612      7.029160
  H      -7.376653     -6.609962      5.097008
  H      -8.778734     -5.670613      4.579530
  H      -7.369662     -6.417707      2.344009
  H      -9.611106     -5.737954      2.389946
  H      -9.183813     -4.061862      2.770074
  H      -9.031513     -5.429295      0.023399
  H      -9.838883     -3.898327      0.422219
  H      -7.663390     -2.818608      0.875433
  H      -7.356312     -3.719336     -0.621869
  H      -5.752776     -4.162676      1.569421
  H      -6.269131     -5.514458      0.564502
  H      -6.129031     -3.032983      4.608828
  H      -6.917539     -2.874166      3.036358
  H      -2.580460    -11.334141      9.113328
  H      -1.167839    -10.945445     10.118476
  H      -1.039587    -10.898246      8.347258
  H      -2.763079     -9.000027     10.066401
  H      -1.230179     -8.563614      9.307102
  H      -2.191047     -9.032968      7.043864
  H      -3.734143     -9.487694      7.780787
  H      -4.382932     -7.582904      9.647678
  H      -5.376993     -7.562843      8.172834
  H      -4.012525     -5.237995      9.603128
  H      -5.666443     -5.370138      9.012136
  H      -4.825608     -5.343847      6.650036
  H      -4.433981     -3.851454      7.503222
  H      -2.238511     -3.116221      6.827562
  H      -1.914119     -4.271123      9.641608
  H      -2.925849     -2.914971      9.133331
  H      -1.044561     -1.441453      9.217703
  H      -0.218951     -2.746689     10.067193
  H       1.230460     -2.763730      8.161215
  H       0.034437     -1.905503      7.179314
  H       0.054951     -4.900135      7.812581
  H      -0.062818     -4.121951      6.216955
  H      -1.991417     -6.160120      8.853601
  H      -1.375803     -6.872622      7.378769
  N      -3.953750     -2.766156      5.215507
  H      -4.451893     -2.065867      5.773259
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5661799-QIU5/orca E -6291.300484308347
  N      -3.116875     -3.462138      2.496792
  C      -2.917231     -4.426703      1.409666
  C      -2.245293     -5.688414      1.917602
  N      -2.981081     -6.214858      3.076672
  C      -4.191979     -6.977431      2.722346
  C      -5.216886     -6.748514      3.823116
  N      -5.445549     -5.302251      3.970325
  Mo     -3.770308     -4.226749      4.255877
  N      -2.671472     -5.304053      5.611349
  C      -1.537067     -5.971687      4.993607
  C      -2.097718     -6.965156      3.992741
  H      -0.898834     -6.500507      5.716606
  H      -0.863676     -5.265369      4.467231
  H      -2.701608     -7.702071      4.539676
  H      -1.315012     -7.502428      3.425888
  H      -6.138437     -7.298485      3.580816
  H      -4.838127     -7.169553      4.773025
  H      -4.586958     -6.583726      1.776389
  H      -3.957220     -8.049737      2.581528
  H      -2.293745     -4.027574      0.601633
  H      -3.881504     -4.683924      0.936318
  H      -1.228780     -5.439844      2.255603
  H      -2.163646     -6.449175      1.117188
  C      -1.915478     -0.880812     -3.554914
  C      -2.288151     -0.683341     -2.086796
  C      -2.967780     -1.933763     -1.505229
  N      -3.380763     -1.891318     -0.108316
  C      -4.461997     -0.955416      0.170850
  C      -4.961182     -1.153848      1.596621
  C      -3.816813     -1.048084      2.597677
  C      -2.672623     -2.038802      2.287964
  C      -1.472183     -1.761941      3.239943
  C      -0.953035     -0.306601      3.340735
  C       0.518640     -0.458805      3.740974
  C       0.978368     -1.645444      2.886513
  C      -0.206388     -2.627127      2.957020
  C      -2.271491     -1.740153      0.825694
  C     -10.206776      0.349435      4.339741
  C      -9.929988     -1.096513      4.748439
  C      -8.520053     -1.533918      4.357962
  N      -8.261892     -2.950226      4.578516
  C      -8.334165     -3.320901      5.994342
  C      -7.703663     -4.701723      6.229523
  C      -7.738881     -5.544521      4.958271
  C      -6.879238     -4.897722      3.837516
  C      -7.419874     -5.343348      2.439298
  C      -8.906990     -4.977892      2.165286
  C      -8.968055     -4.625502      0.673666
  C      -7.639634     -3.900334      0.436879
  C      -6.633582     -4.734416      1.243457
  C      -6.987414     -3.362013      3.987424
  C      -1.711748    -10.717222      9.111594
  C      -2.117300     -9.245423      9.137054
  C      -2.859175     -8.835755      7.852435
  N      -3.318591     -7.458329      7.761734
  C      -4.457827     -7.146787      8.628996
  C      -4.603505     -5.629519      8.777483
  C      -4.199213     -4.928073      7.485607
  C      -2.710274     -5.155134      7.087555
  C      -1.845040     -3.938061      7.512336
  C      -1.930586     -3.461551      8.976232
  C      -0.717031     -2.512486      9.162673
  C       0.198260     -2.750054      7.933872
  C      -0.327645     -4.040113      7.290070
  C      -2.268857     -6.450475      7.815512
  H      -1.420415      0.007841     -3.972097
  H      -2.807811     -1.084661     -4.167201
  H      -1.229465     -1.733667     -3.677794
  H      -2.959236      0.184747     -1.986292
  H      -1.382890     -0.447485     -1.503600
  H      -3.865660     -2.162929     -2.106455
  H      -2.283126     -2.794216     -1.624116
  H      -4.139393      0.105129      0.044106
  H      -5.272037     -1.136911     -0.554378
  H      -5.739877     -0.408268      1.824008
  H      -5.424376     -2.147750      1.678436
  H      -3.400609     -0.027312      2.565856
  H      -4.172830     -1.226164      3.620212
  H      -1.854238     -2.030168      4.234836
  H      -1.007823      0.208362      2.367749
  H      -1.533306      0.291325      4.057677
  H       1.110509      0.454592      3.580826
  H       0.592495     -0.719280      4.811173
  H       1.129411     -1.306146      1.847745
  H       1.925621     -2.090147      3.225320
  H      -0.055194     -3.343599      3.778837
  H      -0.302720     -3.225092      2.040471
  H      -1.443312     -2.379949      0.485731
  H      -1.869407     -0.705616      0.818346
  H      -9.491571      1.040288      4.812286
  H     -10.118621      0.475555      3.249534
  H     -11.218253      0.664083      4.633177
  H     -10.072554     -1.204968      5.835039
  H     -10.653155     -1.774590      4.265578
  H      -7.778102     -0.899453      4.903127
  H      -8.370730     -1.332421      3.283123
  H      -9.392135     -3.325150      6.298939
  H      -7.818261     -2.560929      6.627761
  H      -6.658841     -4.582157      6.543562
  H      -8.222551     -5.214335      7.053072
  H      -7.379679     -6.562656      5.162931
  H      -8.778149     -5.639142      4.609502
  H      -7.335907     -6.439834      2.392082
  H      -9.591454     -5.794713      2.434866
  H      -9.190412     -4.101978      2.767948
  H      -9.006569     -5.541065      0.058760
  H      -9.849744     -4.019375      0.416561
  H      -7.700745     -2.877218      0.845314
  H      -7.367832     -3.811550     -0.625509
  H      -5.767753     -4.154385      1.590833
  H      -6.232210     -5.539566      0.608523
  H      -6.124072     -3.001812      4.580901
  H      -6.907134     -2.883883      3.002439
  H      -2.594471    -11.369376      9.020820
  H      -1.174221    -11.007997     10.025578
  H      -1.053679    -10.932194      8.254936
  H      -2.754850     -9.050228     10.014648
  H      -1.222510     -8.612375      9.254999
  H      -2.195840     -9.031578      6.990068
  H      -3.739992     -9.490111      7.722479
  H      -4.364913     -7.606453      9.635610
  H      -5.366840     -7.573154      8.165698
  H      -3.989247     -5.269976      9.616825
  H      -5.646298     -5.384790      9.030626
  H      -4.809333     -5.330336      6.664787
  H      -4.409959     -3.851845      7.540291
  H      -2.215566     -3.112784      6.877373
  H      -1.842448     -4.314873      9.666488
  H      -2.887290     -2.968396      9.198521
  H      -1.031290     -1.460952      9.224388
  H      -0.188593     -2.737330     10.100764
  H       1.263536     -2.802832      8.200184
  H       0.087497     -1.922836      7.214179
  H       0.077973     -4.922873      7.815292
  H      -0.047095     -4.122397      6.231334
  H      -1.980663     -6.188740      8.855199
  H      -1.364059     -6.881210      7.369276
  N      -3.946716     -2.751614      5.243896
  H      -4.486014     -2.083278      5.804178
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5661799-QIU5/orca E -6291.300614602249
  N      -3.116385     -3.462550      2.495290
  C      -2.931995     -4.430228      1.408439
  C      -2.261020     -5.694763      1.912452
  N      -2.987484     -6.217972      3.078345
  C      -4.200726     -6.981596      2.738470
  C      -5.220240     -6.741356      3.842140
  N      -5.450033     -5.294184      3.978066
  Mo     -3.776441     -4.216656      4.255767
  N      -2.670200     -5.284972      5.606695
  C      -1.536204     -5.951707      4.986102
  C      -2.097705     -6.956796      3.996198
  H      -0.888673     -6.469394      5.708058
  H      -0.871695     -5.244732      4.450036
  H      -2.695600     -7.691339      4.552794
  H      -1.314689     -7.495899      3.430941
  H      -6.143140     -7.293909      3.609923
  H      -4.836101     -7.153321      4.794227
  H      -4.600482     -6.596973      1.790733
  H      -3.969410     -8.055710      2.607211
  H      -2.315688     -4.034945      0.593419
  H      -3.902279     -4.684010      0.945348
  H      -1.240447     -5.449918      2.240522
  H      -2.189126     -6.455854      1.110836
  C      -1.889557     -0.894166     -3.558944
  C      -2.265575     -0.691609     -2.092438
  C      -2.949065     -1.938875     -1.508795
  N      -3.364501     -1.892360     -0.112512
  C      -4.441636     -0.950782      0.164033
  C      -4.944346     -1.145505      1.589388
  C      -3.801390     -1.045916      2.592999
  C      -2.662695     -2.043120      2.284680
  C      -1.462070     -1.775089      3.239128
  C      -0.939955     -0.321646      3.348228
  C       0.530331     -0.479622      3.751331
  C       0.989917     -1.663135      2.892510
  C      -0.198062     -2.641710      2.952232
  C      -2.256751     -1.745660      0.823440
  C     -10.214929      0.352069      4.341473
  C      -9.935866     -1.092350      4.753945
  C      -8.526742     -1.529984      4.360707
  N      -8.266367     -2.944832      4.586687
  C      -8.334623     -3.309793      6.003971
  C      -7.697306     -4.686512      6.242137
  C      -7.738761     -5.535365      4.975073
  C      -6.885207     -4.893479      3.846702
  C      -7.431777     -5.345727      2.452875
  C      -8.919101     -4.979297      2.182294
  C      -8.985404     -4.637317      0.688732
  C      -7.657214     -3.914448      0.443394
  C      -6.649103     -4.747155      1.249104
  C      -6.994631     -3.357664      3.992015
  C      -1.683866    -10.718603      9.065374
  C      -2.098348     -9.249600      9.102785
  C      -2.842724     -8.833607      7.821840
  N      -3.309725     -7.457907      7.743211
  C      -4.450501     -7.160054      8.613109
  C      -4.606307     -5.644299      8.769890
  C      -4.205688     -4.932802      7.481514
  C      -2.714528     -5.147470      7.084134
  C      -1.862610     -3.925335      7.519126
  C      -1.949913     -3.464361      8.987659
  C      -0.757017     -2.491339      9.173432
  C       0.172536     -2.723921      7.953341
  C      -0.344799     -4.010308      7.294143
  C      -2.266391     -6.443902      7.806696
  H      -1.393252     -0.007116     -3.977945
  H      -2.780588     -1.099794     -4.172527
  H      -1.203557     -1.747660     -3.677239
  H      -2.935449      0.177894     -1.996260
  H      -1.361375     -0.455559     -1.507678
  H      -3.846267     -2.167546     -2.111230
  H      -2.266501     -2.801397     -1.624394
  H      -4.113994      0.108195      0.036707
  H      -5.251098     -1.129115     -0.562591
  H      -5.719838     -0.396353      1.815517
  H      -5.412242     -2.137095      1.670483
  H      -3.379881     -0.027431      2.562404
  H      -4.159721     -1.222982      3.615179
  H      -1.845382     -2.047171      4.233331
  H      -0.990978      0.198002      2.377478
  H      -1.520629      0.273842      4.066641
  H       1.124777      0.432991      3.596734
  H       0.600880     -0.744849      4.820552
  H       1.146525     -1.318775      1.856243
  H       1.934176     -2.112603      3.232934
  H      -0.050873     -3.366197      3.767504
  H      -0.293846     -3.230958      2.030207
  H      -1.430074     -2.388239      0.485070
  H      -1.851723     -0.712204      0.817513
  H      -9.499287      1.044977      4.810272
  H     -10.129294      0.474765      3.250692
  H     -11.226020      0.666731      4.636147
  H     -10.075155     -1.197626      5.841302
  H     -10.659968     -1.772434      4.275357
  H      -7.783284     -0.892340      4.900109
  H      -8.381628     -1.333639      3.284556
  H      -9.392103     -3.318225      6.310581
  H      -7.821197     -2.545341      6.633954
  H      -6.650591     -4.561964      6.548146
  H      -8.208883     -5.196598      7.071833
  H      -7.377496     -6.552180      5.183006
  H      -8.779944     -5.632311      4.632817
  H      -7.351497     -6.442868      2.411602
  H      -9.604598     -5.792078      2.461277
  H      -9.197434     -4.097948      2.779042
  H      -9.025480     -5.557131      0.080292
  H      -9.867620     -4.032724      0.429808
  H      -7.715336     -2.889762      0.848073
  H      -7.390696     -3.830718     -0.620406
  H      -5.779813     -4.167568      1.587763
  H      -6.253098     -5.557086      0.617217
  H      -6.128788     -2.995524      4.579619
  H      -6.919180     -2.882187      3.005139
  H      -2.562662    -11.375499      8.971272
  H      -1.142760    -11.012842      9.976082
  H      -1.026136    -10.923021      8.205856
  H      -2.737072     -9.065163      9.981808
  H      -1.207574     -8.612012      9.225792
  H      -2.178902     -9.018775      6.957272
  H      -3.720209     -9.491188      7.686720
  H      -4.353039     -7.625018      9.617215
  H      -5.356641     -7.590171      8.148348
  H      -3.995156     -5.285485      9.611746
  H      -5.650843     -5.408289      9.024130
  H      -4.813078     -5.334532      6.658333
  H      -4.422518     -3.858061      7.541884
  H      -2.243517     -3.097701      6.893356
  H      -1.836539     -4.322614      9.668325
  H      -2.915316     -2.994369      9.222508
  H      -1.094352     -1.446059      9.217604
  H      -0.232917     -2.692197     10.119225
  H       1.234404     -2.780137      8.232377
  H       0.072674     -1.891985      7.237908
  H       0.068530     -4.896540      7.807221
  H      -0.065013     -4.076564      6.234181
  H      -1.983660     -6.185845      8.848414
  H      -1.357643     -6.867143      7.362290
  N      -3.953655     -2.735736      5.239544
  H      -4.522696     -2.089335      5.797491
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5661799-QIU5/orca E -6291.300706654397
  N      -3.111771     -3.465267      2.506022
  C      -2.936094     -4.437239      1.421373
  C      -2.268771     -5.703731      1.925772
  N      -2.994128     -6.223914      3.092849
  C      -4.210832     -6.983084      2.760606
  C      -5.227437     -6.730957      3.864918
  N      -5.456373     -5.283103      3.990875
  Mo     -3.782714     -4.207162      4.266830
  N      -2.671694     -5.266301      5.613132
  C      -1.540119     -5.939637      4.994335
  C      -2.104914     -6.954798      4.015333
  H      -0.889455     -6.449755      5.718188
  H      -0.878774     -5.236415      4.450581
  H      -2.701623     -7.683327      4.581182
  H      -1.322647     -7.500430      3.454686
  H      -6.151989     -7.284251      3.639717
  H      -4.840668     -7.135787      4.819545
  H      -4.611814     -6.602657      1.811622
  H      -3.986322     -8.059163      2.635961
  H      -2.323049     -4.045403      0.602687
  H      -3.909142     -4.688959      0.962941
  H      -1.246636     -5.462523      2.251118
  H      -2.200849     -6.464738      1.123090
  C      -1.870657     -0.918825     -3.558435
  C      -2.246579     -0.711022     -2.092857
  C      -2.936427     -1.953600     -1.506631
  N      -3.353720     -1.901595     -0.110705
  C      -4.428257     -0.955635      0.161722
  C      -4.934201     -1.145394      1.586794
  C      -3.791747     -1.046112      2.591662
  C      -2.655902     -2.047770      2.288017
  C      -1.454032     -1.780404      3.241532
  C      -0.930433     -0.327177      3.344456
  C       0.539304     -0.486139      3.749058
  C       0.998033     -1.673045      2.894824
  C      -0.191640     -2.649481      2.955904
  C      -2.246936     -1.757530      0.826352
  C     -10.217466      0.366698      4.323312
  C      -9.937099     -1.074710      4.744862
  C      -8.528732     -1.514908      4.351960
  N      -8.267293     -2.927728      4.588588
  C      -8.330778     -3.281252      6.008599
  C      -7.690466     -4.654993      6.254895
  C      -7.740815     -5.514066      4.995199
  C      -6.891496     -4.882752      3.857770
  C      -7.441201     -5.345232      2.468874
  C      -8.930036     -4.985652      2.198686
  C      -9.000617     -4.656755      0.702480
  C      -7.676061     -3.929877      0.450012
  C      -6.663092     -4.753799      1.258601
  C      -6.998575     -3.345826      3.992515
  C      -1.637279    -10.727525      8.985334
  C      -2.072950     -9.265673      9.050571
  C      -2.817126     -8.835113      7.774644
  N      -3.297183     -7.462839      7.716936
  C      -4.443868     -7.187815      8.586351
  C      -4.616833     -5.674975      8.762492
  C      -4.214649     -4.937910      7.487971
  C      -2.721782     -5.140131      7.091072
  C      -1.882747     -3.913054      7.533920
  C      -1.962313     -3.471285      9.008611
  C      -0.796161     -2.467388      9.185133
  C       0.145178     -2.695433      7.971846
  C      -0.366219     -3.976782      7.296425
  C      -2.264512     -6.439351      7.802153
  H      -1.372011     -0.034405     -3.979938
  H      -2.762170     -1.123907     -4.171424
  H      -1.187028     -1.774501     -3.674073
  H      -2.912667      0.161644     -1.999133
  H      -1.341832     -0.477981     -1.507865
  H      -3.833399     -2.180049     -2.110028
  H      -2.257487     -2.819370     -1.618647
  H      -4.097343      0.102147      0.032620
  H      -5.236077     -1.133252     -0.566746
  H      -5.707525     -0.393607      1.810783
  H      -5.405198     -2.135459      1.669106
  H      -3.368301     -0.028582      2.557145
  H      -4.150389     -1.218138      3.614275
  H      -1.837524     -2.047525      4.237759
  H      -0.981461      0.188656      2.371688
  H      -1.510574      0.271217      4.060625
  H       1.135223      0.424906      3.591290
  H       0.608639     -0.747289      4.819346
  H       1.156400     -1.332650      1.857576
  H       1.940989     -2.122655      3.238035
  H      -0.045560     -3.374623      3.770495
  H      -0.288097     -3.238803      2.034143
  H      -1.423232     -2.406141      0.492073
  H      -1.836702     -0.726032      0.817961
  H      -9.501484      1.062836      4.786610
  H     -10.133810      0.482836      3.231722
  H     -11.228151      0.682777      4.617654
  H     -10.074158     -1.172214      5.833221
  H     -10.662147     -1.758301      4.272921
  H      -7.783962     -0.872808      4.884179
  H      -8.386384     -1.327559      3.274028
  H      -9.387280     -3.289860      6.318703
  H      -7.817323     -2.510959      6.631378
  H      -6.641451     -4.527506      6.551814
  H      -8.196044     -5.157380      7.092881
  H      -7.379453     -6.529984      5.208311
  H      -8.784032     -5.611899      4.660146
  H      -7.358864     -6.442507      2.434778
  H      -9.612680     -5.797764      2.486585
  H      -9.209868     -4.100173      2.788263
  H      -9.035950     -5.582236      0.102479
  H      -9.886069     -4.059224      0.438570
  H      -7.737907     -2.903468      0.849375
  H      -7.412042     -3.850680     -0.614503
  H      -5.795362     -4.168190      1.589923
  H      -6.266428     -5.567435      0.632107
  H      -6.130823     -2.979949      4.573804
  H      -6.925275     -2.876647      3.002198
  H      -2.506073    -11.395141      8.875919
  H      -1.094189    -11.031819      9.891431
  H      -0.974824    -10.905614      8.123636
  H      -2.718154     -9.108492      9.929977
  H      -1.191975     -8.618153      9.190373
  H      -2.149002     -8.998668      6.908870
  H      -3.687703     -9.498627      7.625567
  H      -4.342756     -7.663902      9.585253
  H      -5.343657     -7.623007      8.115044
  H      -4.015638     -5.322645      9.613952
  H      -5.665385     -5.453880      9.013392
  H      -4.819986     -5.324916      6.656157
  H      -4.434319     -3.864946      7.568282
  H      -2.278850     -3.082233      6.921607
  H      -1.810401     -4.335086      9.675006
  H      -2.936568     -3.032800      9.266497
  H      -1.163169     -1.431347      9.205608
  H      -0.273545     -2.634145     10.138066
  H       1.203706     -2.757634      8.262142
  H       0.057218     -1.857396      7.262422
  H       0.060119     -4.867206      7.791121
  H      -0.094260     -4.022565      6.233455
  H      -1.993085     -6.191125      8.848734
  H      -1.347723     -6.847706      7.360973
  N      -3.964349     -2.721215      5.247877
  H      -4.565606     -2.100101      5.801952
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5661799-QIU5/orca E -6291.300757702327
  N      -3.113044     -3.465858      2.514055
  C      -2.942260     -4.441275      1.430970
  C      -2.273744     -5.707257      1.934915
  N      -2.993971     -6.225882      3.105768
  C      -4.212231     -6.986175      2.783300
  C      -5.224230     -6.725709      3.890758
  N      -5.455027     -5.277110      4.005609
  Mo     -3.781078     -4.201086      4.277499
  N      -2.663074     -5.252374      5.618859
  C      -1.532246     -5.924922      4.997165
  C      -2.099658     -6.949134      4.028431
  H      -0.873704     -6.426902      5.719328
  H      -0.878681     -5.221616      4.444791
  H      -2.691480     -7.674616      4.603319
  H      -1.318607     -7.497304      3.468312
  H      -6.148959     -7.282464      3.675192
  H      -4.831553     -7.122056      4.846612
  H      -4.617864     -6.611196      1.834128
  H      -3.989413     -8.063295      2.664686
  H      -2.333795     -4.050809      0.608442
  H      -3.917268     -4.694174      0.977332
  H      -1.249956     -5.466755      2.255312
  H      -2.209967     -6.468843      1.132343
  C      -1.854502     -0.922421     -3.554064
  C      -2.234344     -0.716308     -2.089309
  C      -2.927610     -1.958972     -1.507010
  N      -3.350975     -1.907583     -0.112695
  C      -4.428822     -0.963840      0.154920
  C      -4.941127     -1.156359      1.577269
  C      -3.803133     -1.049770      2.586922
  C      -2.662072     -2.047375      2.290124
  C      -1.463473     -1.772423      3.246919
  C      -0.945906     -0.316376      3.345501
  C       0.524609     -0.467638      3.750579
  C       0.987986     -1.655917      2.901018
  C      -0.196981     -2.637522      2.968979
  C      -2.248211     -1.762000      0.828914
  C     -10.225379      0.369595      4.273316
  C      -9.941217     -1.065994      4.711758
  C      -8.530903     -1.506686      4.326430
  N      -8.265670     -2.915734      4.580961
  C      -8.326579     -3.251304      6.005308
  C      -7.683839     -4.621178      6.268067
  C      -7.736248     -5.496160      5.019451
  C      -6.890400     -4.878060      3.871969
  C      -7.444303     -5.353933      2.489789
  C      -8.934143     -4.998321      2.220781
  C      -9.009648     -4.685543      0.721237
  C      -7.687102     -3.959037      0.457686
  C      -6.670461     -4.772985      1.271641
  C      -6.996454     -3.339580      3.989830
  C      -1.647736    -10.748704      8.908506
  C      -2.075881     -9.285914      9.000564
  C      -2.830348     -8.833389      7.738540
  N      -3.302143     -7.457631      7.703739
  C      -4.439237     -7.185921      8.585873
  C      -4.609749     -5.672877      8.767326
  C      -4.206053     -4.929921      7.496534
  C      -2.713892     -5.135170      7.097510
  C      -1.872379     -3.912293      7.546543
  C      -1.945254     -3.484051      9.025723
  C      -0.782872     -2.477693      9.204347
  C       0.163186     -2.704616      7.993955
  C      -0.356898     -3.974109      7.301629
  C      -2.262753     -6.441509      7.799063
  H      -1.354203     -0.037767     -3.973099
  H      -2.744685     -1.126090     -4.169494
  H      -1.171291     -1.778529     -3.669068
  H      -2.899902      0.156879     -1.996178
  H      -1.331206     -0.485576     -1.500988
  H      -3.821965     -2.184249     -2.114577
  H      -2.248416     -2.824901     -1.616438
  H      -4.099451      0.094814      0.028960
  H      -5.231802     -1.142614     -0.578536
  H      -5.719375     -0.408837      1.798278
  H      -5.407110     -2.149157      1.656919
  H      -3.385324     -0.029931      2.550771
  H      -4.164135     -1.220669      3.608876
  H      -1.849330     -2.037043      4.242810
  H      -1.000291      0.197066      2.371735
  H      -1.528531      0.280998      4.060529
  H       1.116797      0.445236      3.588992
  H       0.594992     -0.724469      4.821907
  H       1.142706     -1.319874      1.861820
  H       1.933747     -2.099105      3.244917
  H      -0.047906     -3.355236      3.789571
  H      -0.289641     -3.235359      2.052202
  H      -1.423975     -2.413164      0.500845
  H      -1.836665     -0.731066      0.819072
  H      -9.512383      1.073068      4.730120
  H     -10.140541      0.474218      3.180642
  H     -11.237538      0.685623      4.562709
  H     -10.079721     -1.150813      5.801046
  H     -10.663496     -1.757360      4.246982
  H      -7.788819     -0.855863      4.851690
  H      -8.387625     -1.332581      3.246392
  H      -9.382536     -3.258071      6.317328
  H      -7.813638     -2.472220      6.617577
  H      -6.634230     -4.488785      6.561021
  H      -8.187234     -5.112867      7.113661
  H      -7.371917     -6.508818      5.243243
  H      -8.780301     -5.600006      4.688910
  H      -7.361295     -6.451329      2.465844
  H      -9.615123     -5.808058      2.519386
  H      -9.213246     -4.107070      2.802100
  H      -9.043765     -5.618073      0.132115
  H      -9.897090     -4.093285      0.452424
  H      -7.749923     -2.929098      0.847852
  H      -7.425667     -3.888898     -0.608223
  H      -5.803647     -4.181403      1.594380
  H      -6.274494     -5.592356      0.652172
  H      -6.129628     -2.966553      4.567909
  H      -6.921680     -2.880812      2.994843
  H      -2.520737    -11.410757      8.798626
  H      -1.096232    -11.069101      9.803899
  H      -0.995800    -10.916718      8.036807
  H      -2.711443     -9.139623      9.888752
  H      -1.190224     -8.644838      9.140754
  H      -2.172261     -8.988746      6.863588
  H      -3.706565     -9.489504      7.589770
  H      -4.326688     -7.663544      9.583125
  H      -5.343746     -7.620913      8.123913
  H      -4.007816     -5.325002      9.620029
  H      -5.657896     -5.450848      9.019104
  H      -4.814540     -5.309147      6.663612
  H      -4.422448     -3.856823      7.583668
  H      -2.270354     -3.075962      6.942716
  H      -1.784790     -4.354612      9.681575
  H      -2.919570     -3.052563      9.294776
  H      -1.154889     -1.443193      9.218820
  H      -0.263517     -2.637925     10.160094
  H       1.218866     -2.782837      8.290771
  H       0.090676     -1.857681      7.293479
  H       0.070421     -4.873362      7.779147
  H      -0.090234     -4.003210      6.236689
  H      -1.991354     -6.203814      8.848093
  H      -1.347658     -6.851121      7.355813
  N      -3.963072     -2.713869      5.257157
  H      -4.568525     -2.097718      5.812389
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5661799-QIU5/orca E -6291.300816169230
  N      -3.110155     -3.464467      2.525118
  C      -2.940774     -4.439437      1.440743
  C      -2.272906     -5.706411      1.942434
  N      -2.989704     -6.226406      3.115068
  C      -4.209968     -6.986147      2.798781
  C      -5.217398     -6.720739      3.910105
  N      -5.448768     -5.271697      4.015779
  Mo     -3.772358     -4.199128      4.288718
  N      -2.649711     -5.248901      5.623790
  C      -1.520800     -5.922479      4.999160
  C      -2.091700     -6.948691      4.033995
  H      -0.859315     -6.423071      5.719536
  H      -0.869765     -5.219414      4.443875
  H      -2.680487     -7.673164      4.613172
  H      -1.312971     -7.497685      3.471343
  H      -6.142415     -7.280158      3.703223
  H      -4.819013     -7.111295      4.866114
  H      -4.618882     -6.612532      1.850613
  H      -3.988956     -8.063976      2.682354
  H      -2.332570     -4.048236      0.618241
  H      -3.916074     -4.691622      0.987111
  H      -1.247848     -5.467959      2.260173
  H      -2.212560     -6.466649      1.138526
  C      -1.851113     -0.906929     -3.542707
  C      -2.234679     -0.708291     -2.077888
  C      -2.923241     -1.956797     -1.502054
  N      -3.353755     -1.911164     -0.109724
  C      -4.441888     -0.977833      0.153365
  C      -4.959970     -1.178342      1.572264
  C      -3.828194     -1.056541      2.587146
  C      -2.674593     -2.040997      2.297288
  C      -1.483281     -1.749354      3.259162
  C      -0.977439     -0.287963      3.348172
  C       0.496089     -0.423309      3.748380
  C       0.965717     -1.615464      2.907945
  C      -0.209076     -2.607237      2.995770
  C      -2.256728     -1.756509      0.837254
  C     -10.226439      0.374200      4.198377
  C      -9.935533     -1.051689      4.663181
  C      -8.524992     -1.495076      4.281792
  N      -8.254400     -2.898013      4.563001
  C      -8.304802     -3.205889      5.993961
  C      -7.659962     -4.571024      6.278545
  C      -7.722081     -5.469612      5.047250
  C      -6.883530     -4.872538      3.883187
  C      -7.446763     -5.370405      2.512523
  C      -8.938300     -5.019263      2.247502
  C      -9.023668     -4.731685      0.743142
  C      -7.703368     -4.009459      0.458715
  C      -6.681077     -4.808438      1.280256
  C      -6.987096     -3.331795      3.973870
  C      -1.688003    -10.779531      8.853225
  C      -2.098329     -9.312710      8.965138
  C      -2.856195     -8.838528      7.713331
  N      -3.312287     -7.457237      7.694966
  C      -4.435987     -7.179741      8.591283
  C      -4.595220     -5.665201      8.775917
  C      -4.187315     -4.920504      7.507799
  C      -2.698316     -5.138675      7.103413
  C      -1.845298     -3.925340      7.555788
  C      -1.915249     -3.501088      9.035959
  C      -0.752513     -2.496234      9.213300
  C       0.205676     -2.741951      8.015358
  C      -0.329884     -4.000872      7.313940
  C      -2.259520     -6.454708      7.794741
  H      -1.353296     -0.018662     -3.957088
  H      -2.739522     -1.111155     -4.160557
  H      -1.164780     -1.760213     -3.660141
  H      -2.904859      0.161184     -1.982708
  H      -1.333929     -0.475887     -1.486614
  H      -3.813326     -2.185559     -2.114374
  H      -2.237660     -2.817912     -1.610069
  H      -4.121612      0.084172      0.032121
  H      -5.238157     -1.162853     -0.585778
  H      -5.748694     -0.440898      1.790212
  H      -5.413942     -2.177099      1.648366
  H      -3.423270     -0.031403      2.549397
  H      -4.189937     -1.229429      3.608536
  H      -1.873540     -2.008801      4.254208
  H      -1.041159      0.221271      2.372872
  H      -1.562407      0.307446      4.063145
  H       1.080137      0.492959      3.576204
  H       0.572729     -0.670308      4.821592
  H       1.109605     -1.289460      1.864004
  H       1.918383     -2.045323      3.250047
  H      -0.051585     -3.306452      3.830739
  H      -0.296723     -3.224984      2.091559
  H      -1.426600     -2.403396      0.515502
  H      -1.851853     -0.723019      0.827181
  H      -9.514129      1.088577      4.639113
  H     -10.146741      0.459083      3.103582
  H     -11.238537      0.691987      4.486228
  H     -10.070279     -1.115143      5.754442
  H     -10.656808     -1.754650      4.214559
  H      -7.783279     -0.831603      4.791414
  H      -8.386207     -1.342309      3.197874
  H      -9.358321     -3.207043      6.314126
  H      -7.787689     -2.414742      6.587088
  H      -6.607943     -4.432994      6.560518
  H      -8.156871     -5.045537      7.137665
  H      -7.354345     -6.477989      5.285366
  H      -8.768528     -5.580136      4.726631
  H      -7.363520     -6.467804      2.505591
  H      -9.616787     -5.824820      2.562904
  H      -9.214633     -4.119252      2.816740
  H      -9.060179     -5.674908      0.171348
  H      -9.913339     -4.145319      0.469226
  H      -7.764801     -2.973150      0.832333
  H      -7.447495     -3.956178     -0.609732
  H      -5.813553     -4.209651      1.587418
  H      -6.289401     -5.638266      0.671824
  H      -6.118951     -2.946862      4.542546
  H      -6.915344     -2.891007      2.970883
  H      -2.569471    -11.430061      8.741783
  H      -1.134376    -11.116818      9.741079
  H      -1.044210    -10.944888      7.974985
  H      -2.725634     -9.169667      9.859641
  H      -1.203665     -8.684216      9.105401
  H      -2.205729     -8.991716      6.832417
  H      -3.740642     -9.483413      7.564240
  H      -4.312186     -7.657880      9.587128
  H      -5.348753     -7.610288      8.141695
  H      -3.989549     -5.323477      9.628577
  H      -5.641371     -5.435437      9.028953
  H      -4.803334     -5.287831      6.675272
  H      -4.393730     -3.846092      7.602010
  H      -2.233045     -3.083860      6.952073
  H      -1.753020     -4.375090      9.687408
  H      -2.888567     -3.070468      9.309594
  H      -1.123823     -1.461232      9.206021
  H      -0.244595     -2.640663     10.177572
  H       1.254841     -2.844107      8.327421
  H       0.162224     -1.892027      7.316269
  H       0.087921     -4.908389      7.784128
  H      -0.061879     -4.024815      6.249044
  H      -1.982867     -6.229486      8.845332
  H      -1.350197     -6.871077      7.345972
  N      -3.958788     -2.716972      5.274744
  H      -4.567802     -2.108058      5.833783
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5661799-QIU5/orca E -6291.300869096070
  N      -3.110147     -3.460844      2.537311
  C      -2.944896     -4.434182      1.450892
  C      -2.275924     -5.702038      1.947813
  N      -2.986089     -6.223856      3.123809
  C      -4.208363     -6.983801      2.815324
  C      -5.210197     -6.715279      3.931729
  N      -5.442911     -5.265841      4.029335
  Mo     -3.764814     -4.196187      4.301891
  N      -2.632944     -5.243935      5.627664
  C      -1.506669     -5.917440      4.998196
  C      -2.081850     -6.944977      4.036508
  H      -0.840961     -6.416250      5.716070
  H      -0.859100     -5.213872      4.439789
  H      -2.666488     -7.669258      4.620090
  H      -1.306352     -7.493835      3.469390
  H      -6.135326     -7.277892      3.734888
  H      -4.804827     -7.100598      4.886927
  H      -4.620751     -6.610923      1.868552
  H      -3.988519     -8.062132      2.700086
  H      -2.338588     -4.041564      0.627338
  H      -3.921597     -4.685754      0.999460
  H      -1.248886     -5.465060      2.260302
  H      -2.220775     -6.460844      1.142482
  C      -1.833120     -0.896371     -3.531150
  C      -2.225020     -0.703415     -2.067722
  C      -2.911192     -1.956831     -1.499350
  N      -3.354034     -1.915533     -0.110949
  C      -4.451946     -0.991197      0.142666
  C      -4.982427     -1.199090      1.555517
  C      -3.862370     -1.062554      2.581130
  C      -2.693656     -2.032236      2.303599
  C      -1.514119     -1.716894      3.272190
  C      -1.021952     -0.249058      3.343394
  C       0.457987     -0.362747      3.727277
  C       0.929520     -1.564920      2.902433
  C      -0.231022     -2.567827      3.031785
  C      -2.266223     -1.752865      0.845516
  C     -10.220776      0.384160      4.116202
  C      -9.925811     -1.031450      4.609037
  C      -8.515786     -1.480568      4.232362
  N      -8.241772     -2.876267      4.544027
  C      -8.283596     -3.153165      5.981483
  C      -7.638366     -4.513107      6.291161
  C      -7.709095     -5.438039      5.079823
  C      -6.876873     -4.865294      3.898616
  C      -7.451056     -5.384634      2.540476
  C      -8.944039     -5.036224      2.280865
  C      -9.040790     -4.780462      0.771301
  C      -7.723534     -4.063086      0.462451
  C      -6.694251     -4.843176      1.293426
  C      -6.976587     -3.322637      3.958753
  C      -1.725135    -10.815204      8.803195
  C      -2.114672     -9.343730      8.930887
  C      -2.876309     -8.849786      7.689136
  N      -3.317600     -7.463344      7.685911
  C      -4.426678     -7.181373      8.597931
  C      -4.575352     -5.665720      8.785235
  C      -4.166550     -4.921017      7.517742
  C      -2.680406     -5.147310      7.108789
  C      -1.818208     -3.944568      7.571112
  C      -1.885073     -3.533971      9.054794
  C      -0.723952     -2.529620      9.235911
  C       0.248184     -2.788143      8.051113
  C      -0.302787     -4.030845      7.331235
  C      -2.251919     -6.473976      7.786701
  H      -1.335130     -0.005590     -3.939926
  H      -2.717844     -1.100380     -4.154333
  H      -1.144421     -1.747810     -3.647947
  H      -2.899616      0.162754     -1.973720
  H      -1.328392     -0.468896     -1.471099
  H      -3.794976     -2.189316     -2.119247
  H      -2.219387     -2.813555     -1.602781
  H      -4.138807      0.073597      0.027406
  H      -5.238676     -1.181155     -0.605368
  H      -5.782442     -0.471476      1.765748
  H      -5.425247     -2.203320      1.626192
  H      -3.470783     -0.031943      2.545289
  H      -4.229752     -1.239299      3.599983
  H      -1.911758     -1.965928      4.266328
  H      -1.102954      0.252751      2.365601
  H      -1.605111      0.345825      4.060515
  H       1.030513      0.556278      3.532482
  H       0.550268     -0.590898      4.803301
  H       1.051645     -1.258700      1.849715
  H       1.893272     -1.975819      3.237102
  H      -0.059089     -3.231011      3.892965
  H      -0.315625     -3.221962      2.152995
  H      -1.430696     -2.398261      0.534368
  H      -1.865454     -0.717957      0.834041
  H      -9.508053      1.108384      4.539904
  H     -10.145542      0.447530      3.019633
  H     -11.232315      0.705973      4.401616
  H     -10.057355     -1.072067      5.701786
  H     -10.647019     -1.744895      4.177263
  H      -7.773323     -0.804193      4.723423
  H      -8.382034     -1.353114      3.144530
  H      -9.334958     -3.146283      6.308544
  H      -7.761688     -2.350021      6.554029
  H      -6.584613     -4.369626      6.563367
  H      -8.130046     -4.967961      7.163823
  H      -7.338208     -6.441147      5.335277
  H      -8.757639     -5.555841      4.768707
  H      -7.368825     -6.481754      2.550366
  H      -9.620802     -5.834571      2.617634
  H      -9.214256     -4.124431      2.834257
  H      -9.079142     -5.736376      0.221096
  H      -9.933401     -4.201860      0.490878
  H      -7.784066     -3.019299      0.815200
  H      -7.473868     -4.030833     -0.608340
  H      -5.827239     -4.234889      1.583067
  H      -6.304617     -5.683348      0.697969
  H      -6.106675     -2.925542      4.516568
  H      -6.907987     -2.902757      2.946969
  H      -2.616221    -11.452759      8.693195
  H      -1.169363    -11.167666      9.683778
  H      -1.090563    -10.981357      7.918452
  H      -2.732358     -9.200112      9.831873
  H      -1.209892     -8.729278      9.068527
  H      -2.233597     -9.001718      6.802554
  H      -3.768661     -9.483918      7.540827
  H      -4.290574     -7.660569      9.591634
  H      -5.347335     -7.607944      8.160934
  H      -3.964576     -5.328738      9.636309
  H      -5.619112     -5.428651      9.041174
  H      -4.788658     -5.281117      6.686544
  H      -4.366853     -3.845900      7.616066
  H      -2.199009     -3.095440      6.973517
  H      -1.719965     -4.414808      9.696650
  H      -2.857907     -3.107156      9.335786
  H      -1.096018     -1.495062      9.210314
  H      -0.228639     -2.661113     10.208518
  H       1.288989     -2.918621      8.379746
  H       0.237153     -1.931263      7.359660
  H       0.106056     -4.949704      7.786770
  H      -0.033668     -4.041780      6.266296
  H      -1.966146     -6.262665      8.838139
  H      -1.350271     -6.896584      7.328417
  N      -3.958606     -2.720077      5.296158
  H      -4.568360     -2.118069      5.861517
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5661799-QIU5/orca E -6291.300911172524
  N      -3.107695     -3.457046      2.536635
  C      -2.941425     -4.429263      1.449618
  C      -2.271695     -5.696420      1.947186
  N      -2.981755     -6.218817      3.122920
  C      -4.203583     -6.979321      2.812855
  C      -5.207106     -6.711577      3.927801
  N      -5.439937     -5.261962      4.025104
  Mo     -3.762298     -4.193159      4.300396
  N      -2.630816     -5.242675      5.627665
  C      -1.503495     -5.914296      4.998520
  C      -2.077340     -6.940747      4.035041
  H      -0.838003     -6.413007      5.716794
  H      -0.855660     -5.209583      4.441525
  H      -2.662582     -7.665869      4.617068
  H      -1.301628     -7.488777      3.467559
  H      -6.132105     -7.274196      3.730302
  H      -4.803044     -7.097360      4.883219
  H      -4.613751     -6.606456      1.865156
  H      -3.982900     -8.057518      2.697911
  H      -2.333520     -4.036749      0.627114
  H      -3.917490     -4.681492      0.997134
  H      -1.245214     -5.457613      2.260490
  H      -2.214771     -6.455316      1.142129
  C      -1.828151     -0.897540     -3.532522
  C      -2.222346     -0.703533     -2.069753
  C      -2.904162     -1.958699     -1.499993
  N      -3.349850     -1.916662     -0.112649
  C      -4.451387     -0.995665      0.137415
  C      -4.984298     -1.202876      1.549498
  C      -3.867200     -1.061017      2.577158
  C      -2.694988     -2.027240      2.303185
  C      -1.520053     -1.707181      3.275429
  C      -1.030093     -0.238229      3.345964
  C       0.453074     -0.347667      3.719452
  C       0.921437     -1.552081      2.895992
  C      -0.235014     -2.556980      3.041060
  C      -2.264618     -1.748577      0.845977
  C     -10.215143      0.390471      4.112442
  C      -9.918031     -1.023184      4.609791
  C      -8.510958     -1.475220      4.225488
  N      -8.235639     -2.869509      4.542086
  C      -8.268547     -3.140150      5.981010
  C      -7.622733     -4.499281      6.292686
  C      -7.700825     -5.429802      5.086011
  C      -6.874353     -4.862142      3.898269
  C      -7.455446     -5.388719      2.545479
  C      -8.949627     -5.040835      2.292098
  C      -9.054668     -4.796485      0.781319
  C      -7.739313     -4.081266      0.459786
  C      -6.705114     -4.855425      1.290693
  C      -6.974888     -3.319098      3.949698
  C      -1.731648    -10.823619      8.802245
  C      -2.117798     -9.351154      8.928953
  C      -2.878475     -8.856005      7.686984
  N      -3.319016     -7.468996      7.683916
  C      -4.427424     -7.187259      8.597185
  C      -4.575981     -5.671819      8.784818
  C      -4.167256     -4.927524      7.516962
  C      -2.680852     -5.151542      7.109266
  C      -1.818096     -3.950989      7.577059
  C      -1.886680     -3.543139      9.060952
  C      -0.731109     -2.532561      9.240375
  C       0.249966     -2.799191      8.064361
  C      -0.302041     -4.040121      7.341564
  C      -2.252456     -6.480410      7.783435
  H      -1.332068     -0.005942     -3.941914
  H      -2.711471     -1.104858     -4.156617
  H      -1.136842     -1.747174     -3.647218
  H      -2.900344      0.160209     -1.978099
  H      -1.327106     -0.464218     -1.472887
  H      -3.786064     -2.195959     -2.120869
  H      -2.208723     -2.812788     -1.600905
  H      -4.141582      0.069988      0.020967
  H      -5.236363     -1.189429     -0.611539
  H      -5.787661     -0.477831      1.756134
  H      -5.423542     -2.208569      1.621086
  H      -3.478081     -0.029491      2.540836
  H      -4.235107     -1.237826      3.596035
  H      -1.920987     -1.955801      4.268232
  H      -1.118127      0.265816      2.369871
  H      -1.609774      0.354340      4.067826
  H       1.022103      0.571949      3.517484
  H       0.553891     -0.571812      4.795405
  H       1.033726     -1.250492      1.840775
  H       1.889193     -1.958767      3.224354
  H      -0.058038     -3.206585      3.911650
  H      -0.320625     -3.224066      2.172095
  H      -1.425815     -2.391348      0.537864
  H      -1.868103     -0.712198      0.833312
  H      -9.498953      1.116039      4.527983
  H     -10.147123      0.448599      3.015090
  H     -11.224502      0.714510      4.403070
  H     -10.042328     -1.058717      5.703546
  H     -10.642602     -1.738026      4.185977
  H      -7.764687     -0.796690      4.707691
  H      -8.384912     -1.353418      3.136061
  H      -9.317847     -3.130412      6.314604
  H      -7.741806     -2.335293      6.546716
  H      -6.567401     -4.355021      6.558010
  H      -8.109445     -4.949970      7.170334
  H      -7.328519     -6.431755      5.344019
  H      -8.751048     -5.548821      4.781056
  H      -7.374314     -6.485858      2.560797
  H      -9.624921     -5.836372      2.638217
  H      -9.215622     -4.124866      2.840559
  H      -9.095839     -5.756570      0.238631
  H      -9.948985     -4.220051      0.501679
  H      -7.797816     -3.034719      0.804729
  H      -7.495907     -4.057473     -0.612627
  H      -5.836725     -4.244640      1.571045
  H      -6.318076     -5.699148      0.698675
  H      -6.100787     -2.917947      4.497783
  H      -6.915559     -2.906271      2.934531
  H      -2.624243    -11.459115      8.692394
  H      -1.176913    -11.176795      9.683228
  H      -1.097069    -10.991629      7.917837
  H      -2.735131     -9.205458      9.829863
  H      -1.211582     -8.738815      9.066619
  H      -2.235273     -9.008454      6.800901
  H      -3.771350     -9.489345      7.537968
  H      -4.290826     -7.667147      9.590296
  H      -5.348196     -7.613728      8.160143
  H      -3.965243     -5.334757      9.635839
  H      -5.619703     -5.434417      9.040634
  H      -4.787956     -5.289325      6.685417
  H      -4.368841     -3.852589      7.614471
  H      -2.197182     -3.100209      6.980804
  H      -1.715982     -4.423500      9.701915
  H      -2.861485     -3.121604      9.343350
  H      -1.107519     -1.500026      9.200974
  H      -0.242432     -2.651712     10.217971
  H       1.286859     -2.936470      8.402376
  H       0.250969     -1.943192      7.371974
  H       0.103112     -4.960362      7.797500
  H      -0.029722     -4.051343      6.277361
  H      -1.963815     -6.271987      8.834781
  H      -1.352616     -6.903181      7.321669
  N      -3.961557     -2.719842      5.298190
  H      -4.577080     -2.124641      5.864575
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5661799-QIU5/orca E -6291.300941269362
  N      -3.111549     -3.455263      2.530095
  C      -2.948881     -4.426798      1.442988
  C      -2.276738     -5.693147      1.940023
  N      -2.985210     -6.214296      3.117061
  C      -4.205693     -6.976635      2.804751
  C      -5.211606     -6.712431      3.917377
  N      -5.444870     -5.262805      4.017714
  Mo     -3.770162     -4.192395      4.294163
  N      -2.638011     -5.242497      5.624156
  C      -1.509102     -5.911225      4.995440
  C      -2.080296     -6.936326      4.029340
  H      -0.844288     -6.409675      5.714590
  H      -0.860845     -5.204773      4.440845
  H      -2.666215     -7.663392      4.608538
  H      -1.303589     -7.482506      3.461541
  H      -6.136078     -7.274790      3.716773
  H      -4.809878     -7.100391      4.872804
  H      -4.613246     -6.603656      1.855864
  H      -3.982874     -8.054223      2.689110
  H      -2.342945     -4.035274      0.618618
  H      -3.926189     -4.679863      0.993625
  H      -1.250309     -5.451709      2.251937
  H      -2.219280     -6.453488      1.136264
  C      -1.805941     -0.904730     -3.537128
  C      -2.204971     -0.707234     -2.076061
  C      -2.889387     -1.960633     -1.505917
  N      -3.339538     -1.916170     -0.120252
  C      -4.438681     -0.991500      0.125829
  C      -4.977179     -1.195346      1.536464
  C      -3.863333     -1.057054      2.567789
  C      -2.693389     -2.027694      2.297813
  C      -1.521368     -1.711053      3.273690
  C      -1.029701     -0.242767      3.349470
  C       0.457709     -0.352956      3.706985
  C       0.917273     -1.556387      2.877181
  C      -0.236322     -2.561120      3.038266
  C      -2.256658     -1.751916      0.842132
  C     -10.202375      0.401723      4.151298
  C      -9.908818     -1.015566      4.640514
  C      -8.506692     -1.472532      4.244039
  N      -8.234708     -2.869083      4.553306
  C      -8.259439     -3.145100      5.991271
  C      -7.618231     -4.508088      6.293484
  C      -7.703925     -5.433060      5.083020
  C      -6.879816     -4.862719      3.895242
  C      -7.463606     -5.385539      2.542127
  C      -8.957237     -5.033834      2.291248
  C      -9.063726     -4.793939      0.780179
  C      -7.748286     -4.079711      0.455609
  C      -6.713224     -4.852590      1.287294
  C      -6.980507     -3.319732      3.948855
  C      -1.701920    -10.815508      8.827018
  C      -2.098122     -9.345018      8.942372
  C      -2.857637     -8.861875      7.694844
  N      -3.309614     -7.478309      7.683872
  C      -4.425389     -7.203360      8.591370
  C      -4.583705     -5.689450      8.779053
  C      -4.179468     -4.944233      7.509901
  C      -2.691130     -5.155012      7.105769
  C      -1.837218     -3.948994      7.577501
  C      -1.914563     -3.539019      9.060359
  C      -0.762347     -2.525836      9.244544
  C       0.226871     -2.792123      8.075592
  C      -0.319973     -4.032001      7.346951
  C      -2.251993     -6.480478      7.780250
  H      -1.307586     -0.014460     -3.946650
  H      -2.687011     -1.112768     -4.164105
  H      -1.114605     -1.754940     -3.647371
  H      -2.882479      0.157279     -1.988680
  H      -1.311308     -0.466592     -1.477306
  H      -3.769687     -2.198385     -2.129106
  H      -2.194960     -2.815847     -1.603905
  H      -4.125206      0.073013      0.008674
  H      -5.222955     -1.183228     -0.624478
  H      -5.779515     -0.467835      1.738306
  H      -5.419674     -2.199755      1.607434
  H      -3.469234     -0.027415      2.534190
  H      -4.235204     -1.233074      3.585521
  H      -1.924485     -1.964016      4.264609
  H      -1.126228      0.268084      2.377596
  H      -1.602232      0.345741      4.080189
  H       1.023958      0.567268      3.500533
  H       0.570993     -0.578777      4.781195
  H       1.015714     -1.254348      1.820629
  H       1.889324     -1.962639      3.193064
  H      -0.052784     -3.199415      3.915984
  H      -0.327126     -3.238578      2.178010
  H      -1.419740     -2.398935      0.537333
  H      -1.855862     -0.717227      0.828764
  H      -9.480441      1.122264      4.565615
  H     -10.140048      0.463766      3.053824
  H     -11.208557      0.729279      4.448794
  H     -10.025696     -1.055886      5.734860
  H     -10.639745     -1.724954      4.218385
  H      -7.754020     -0.798639      4.722767
  H      -8.388264     -1.347098      3.154211
  H      -9.306540     -3.130654      6.331436
  H      -7.724167     -2.345652      6.556656
  H      -6.561491     -4.368978      6.555426
  H      -8.103066     -4.961676      7.170742
  H      -7.334892     -6.437215      5.336761
  H      -8.755482     -5.546849      4.780828
  H      -7.386046     -6.483080      2.554573
  H      -9.634114     -5.826056      2.641499
  H      -9.218566     -4.115195      2.837329
  H      -9.105832     -5.755118      0.239655
  H      -9.958142     -4.217559      0.500353
  H      -7.805547     -3.031998      0.796899
  H      -7.506452     -4.059932     -0.617042
  H      -5.845276     -4.240371      1.566551
  H      -6.323135     -5.695103      0.695895
  H      -6.100295     -2.920216      4.487598
  H      -6.932725     -2.907227      2.932676
  H      -2.589921    -11.457535      8.718206
  H      -1.148002    -11.158933      9.712364
  H      -1.062655    -10.985225      7.946307
  H      -2.719845     -9.196896      9.839952
  H      -1.196806     -8.725587      9.080400
  H      -2.209626     -9.014126      6.812204
  H      -3.745155     -9.502576      7.545082
  H      -4.292792     -7.684254      9.584220
  H      -5.340832     -7.634268      8.147360
  H      -3.975760     -5.348370      9.630320
  H      -5.628997     -5.458562      9.034545
  H      -4.794094     -5.315077      6.677813
  H      -4.389854     -3.870539      7.603607
  H      -2.221178     -3.101176      6.980349
  H      -1.747004     -4.416579      9.705652
  H      -2.891520     -3.117265      9.335518
  H      -1.141059     -1.494416      9.201290
  H      -0.279403     -2.642833     10.225363
  H       1.260925     -2.931313      8.421461
  H       0.234582     -1.935193      7.384622
  H       0.084882     -4.952359      7.802644
  H      -0.043932     -4.041230      6.283795
  H      -1.962739     -6.268224      8.830717
  H      -1.350364     -6.897398      7.316624
  N      -3.974527     -2.718076      5.290312
  H      -4.585380     -2.119412      5.858179
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5661799-QIU5/orca E -6291.300951068092
  N      -3.109432     -3.453461      2.535464
  C      -2.948470     -4.425811      1.448572
  C      -2.276285     -5.692698      1.944945
  N      -2.981975     -6.213348      3.123506
  C      -4.203789     -6.975467      2.816213
  C      -5.207388     -6.705086      3.929748
  N      -5.440599     -5.254772      4.021941
  Mo     -3.766382     -4.187063      4.300521
  N      -2.634199     -5.240472      5.629603
  C      -1.504462     -5.905591      4.998742
  C      -2.074797     -6.933290      4.035001
  H      -0.835784     -6.400443      5.716598
  H      -0.860249     -5.197214      4.441834
  H      -2.658663     -7.660963      4.615609
  H      -1.297797     -7.478699      3.466701
  H      -6.132415     -7.268870      3.735647
  H      -4.802397     -7.086776      4.886379
  H      -4.612411     -6.606570      1.866241
  H      -3.982575     -8.053774      2.705088
  H      -2.343075     -4.035243      0.623472
  H      -3.926197     -4.678604      1.000208
  H      -1.249145     -5.451270      2.254622
  H      -2.220246     -6.452852      1.140738
  C      -1.816388     -0.902849     -3.534600
  C      -2.218564     -0.704555     -2.074511
  C      -2.894100     -1.961456     -1.501739
  N      -3.344380     -1.917565     -0.116099
  C      -4.448637     -0.998880      0.129120
  C      -4.985928     -1.203967      1.540253
  C      -3.872883     -1.058854      2.571449
  C      -2.698500     -2.024199      2.301609
  C      -1.528891     -1.702872      3.278534
  C      -1.041287     -0.233342      3.352463
  C       0.446102     -0.339251      3.711890
  C       0.909710     -1.542309      2.883831
  C      -0.241196     -2.549758      3.045631
  C      -2.262533     -1.746772      0.846210
  C     -10.183552      0.421182      4.115872
  C      -9.890761     -0.991365      4.619028
  C      -8.492784     -1.456817      4.217970
  N      -8.222363     -2.850522      4.541088
  C      -8.237883     -3.110354      5.982076
  C      -7.597618     -4.471145      6.294836
  C      -7.694876     -5.409519      5.095665
  C      -6.875863     -4.855082      3.897317
  C      -7.465780     -5.393546      2.553159
  C      -8.959657     -5.042091      2.303854
  C      -9.072317     -4.828519      0.789520
  C      -7.758554     -4.119203      0.447790
  C      -6.719605     -4.877248      1.288781
  C      -6.975070     -3.311243      3.930843
  C      -1.700877    -10.831736      8.794534
  C      -2.096764     -9.362166      8.920869
  C      -2.859370     -8.870323      7.678692
  N      -3.309710     -7.486247      7.677699
  C      -4.423242     -7.215631      8.589504
  C      -4.581910     -5.702416      8.782070
  C      -4.178165     -4.954064      7.514460
  C      -2.689415     -5.161182      7.111301
  C      -1.836838     -3.956968      7.590268
  C      -1.910712     -3.556004      9.075091
  C      -0.773708     -2.525377      9.251125
  C       0.227514     -2.800636      8.093601
  C      -0.319655     -4.037308      7.358533
  C      -2.251036     -6.490214      7.779308
  H      -1.324769     -0.009726     -3.946014
  H      -2.694990     -1.119794     -4.161999
  H      -1.117945     -1.747648     -3.641632
  H      -2.902673      0.155059     -1.990213
  H      -1.327362     -0.455337     -1.475559
  H      -3.772730     -2.206729     -2.124438
  H      -2.193949     -2.812136     -1.598327
  H      -4.141501      0.067290      0.010291
  H      -5.232174     -1.196115     -0.620543
  H      -5.792778     -0.481243      1.741034
  H      -5.422118     -2.210977      1.612316
  H      -3.483290     -0.027532      2.537178
  H      -4.243129     -1.236051      3.589673
  H      -1.932813     -1.955265      4.269385
  H      -1.137807      0.275687      2.379599
  H      -1.616222      0.354888      4.081430
  H       1.009832      0.582428      3.505117
  H       0.559035     -0.563792      4.786523
  H       1.007880     -1.241159      1.826996
  H       1.882588     -1.945594      3.200805
  H      -0.056946     -3.185631      3.925026
  H      -0.329823     -3.229088      2.186705
  H      -1.422042     -2.389579      0.542191
  H      -1.867461     -0.709842      0.832131
  H      -9.457321      1.144378      4.517837
  H     -10.127421      0.470710      3.017422
  H     -11.187117      0.754779      4.415437
  H     -10.000220     -1.019187      5.714539
  H     -10.626671     -1.703266      4.209982
  H      -7.734734     -0.779704      4.683511
  H      -8.381617     -1.344016      3.126039
  H      -9.282690     -3.089668      6.328926
  H      -7.696963     -2.306183      6.535299
  H      -6.538335     -4.331615      6.545945
  H      -8.076219     -4.913545      7.181181
  H      -7.327238     -6.411984      5.358297
  H      -8.748690     -5.523016      4.801391
  H      -7.391373     -6.491114      2.577654
  H      -9.636904     -5.826210      2.671203
  H      -9.216203     -4.113297      2.834773
  H      -9.115791     -5.798803      0.265717
  H      -9.968138     -4.257486      0.503228
  H      -7.815046     -3.065719      0.770682
  H      -7.521425     -4.118431     -0.626078
  H      -5.853307     -4.257947      1.556950
  H      -6.327096     -5.726749      0.709158
  H      -6.088654     -2.905509      4.454437
  H      -6.938365     -2.913040      2.908533
  H      -2.589116    -11.473107      8.684002
  H      -1.144335    -11.180938      9.675957
  H      -1.064086    -10.995621      7.910926
  H      -2.716260     -9.220049      9.820991
  H      -1.195243     -8.743516      9.061068
  H      -2.214121     -9.017773      6.793137
  H      -3.748229     -9.508757      7.527461
  H      -4.287252     -7.699478      9.580525
  H      -5.339409     -7.646049      8.146693
  H      -3.973445     -5.363980      9.633935
  H      -5.627020     -5.472332      9.039008
  H      -4.790806     -5.325229      6.681214
  H      -4.389730     -3.880681      7.609797
  H      -2.223514     -3.105474      6.999909
  H      -1.721891     -4.433660      9.714654
  H      -2.891698     -3.151136      9.361187
  H      -1.166651     -1.500619      9.183057
  H      -0.298398     -2.615663     10.238367
  H       1.256009     -2.948735      8.452119
  H       0.251615     -1.943951      7.402778
  H       0.084625     -4.960238      7.809480
  H      -0.043793     -4.041411      6.295361
  H      -1.961761     -6.283253      8.830740
  H      -1.350142     -6.906084      7.313454
  N      -3.970602     -2.714520      5.301098
  H      -4.600868     -2.136045      5.869439
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5661799-QIU5/orca E -6291.300963408914
  N      -3.110863     -3.455867      2.533232
  C      -2.949721     -4.427779      1.445878
  C      -2.277987     -5.694776      1.942278
  N      -2.985075     -6.215847      3.120077
  C      -4.206691     -6.977989      2.811261
  C      -5.210859     -6.708456      3.924672
  N      -5.443342     -5.258266      4.018870
  Mo     -3.768045     -4.191649      4.297981
  N      -2.636267     -5.245532      5.626773
  C      -1.506935     -5.911358      4.995664
  C      -2.078321     -6.937558      4.030855
  H      -0.839523     -6.408599      5.713065
  H      -0.861650     -5.203367      4.439636
  H      -2.662233     -7.665735      4.610619
  H      -1.301750     -7.482620      3.461640
  H      -6.136018     -7.271455      3.728876
  H      -4.806608     -7.091631      4.881037
  H      -4.615608     -6.608544      1.861682
  H      -3.984875     -8.056065      2.699287
  H      -2.344749     -4.036636      0.620755
  H      -3.927399     -4.680624      0.997225
  H      -1.251194     -5.453730      2.253221
  H      -2.221399     -6.454772      1.138015
  C      -1.800933     -0.892241     -3.530023
  C      -2.206530     -0.698552     -2.070311
  C      -2.886027     -1.956269     -1.503907
  N      -3.340468     -1.916092     -0.119412
  C      -4.445289     -0.997815      0.124713
  C      -4.986687     -1.206659      1.533685
  C      -3.876534     -1.062125      2.568250
  C      -2.700599     -2.026098      2.300368
  C      -1.532848     -1.703798      3.279980
  C      -1.046693     -0.233678      3.353805
  C       0.440359     -0.337886      3.715127
  C       0.906045     -1.541359      2.888874
  C      -0.244086     -2.549706      3.050492
  C      -2.261233     -1.747709      0.846198
  C     -10.189333      0.415692      4.125232
  C      -9.894962     -0.997545      4.625421
  C      -8.496422     -1.460667      4.223659
  N      -8.224604     -2.854858      4.543839
  C      -8.237567     -3.116675      5.984472
  C      -7.598816     -4.479043      6.294352
  C      -7.697192     -5.414390      5.092937
  C      -6.878463     -4.857802      3.895559
  C      -7.469009     -5.393682      2.550811
  C      -8.962713     -5.040766      2.302756
  C      -9.075830     -4.823940      0.788867
  C      -7.761609     -4.115220      0.447969
  C      -6.722963     -4.875703      1.287101
  C      -6.977344     -3.313828      3.931992
  C      -1.701880    -10.825876      8.808511
  C      -2.098184     -9.356079      8.931198
  C      -2.860697     -8.867963      7.687552
  N      -3.310319     -7.483806      7.681913
  C      -4.423138     -7.208988      8.593261
  C      -4.579577     -5.695079      8.782761
  C      -4.175989     -4.949382      7.513607
  C      -2.688202     -5.160908      7.108217
  C      -1.832310     -3.956728      7.581244
  C      -1.907581     -3.548363      9.064351
  C      -0.762457     -2.526807      9.241635
  C       0.236397     -2.806624      8.083556
  C      -0.315184     -4.042806      7.351143
  C      -2.250792     -6.488241      7.779926
  H      -1.307255      0.001704     -3.937145
  H      -2.678292     -1.105979     -4.160260
  H      -1.103289     -1.737540     -3.638277
  H      -2.889286      0.162023     -1.984589
  H      -1.316506     -0.453420     -1.467981
  H      -3.762989     -2.197958     -2.130255
  H      -2.186846     -2.807706     -1.600961
  H      -4.137672      0.068655      0.009839
  H      -5.226236     -1.192987     -0.628152
  H      -5.794843     -0.485266      1.733853
  H      -5.421872     -2.214308      1.602167
  H      -3.488286     -0.030197      2.536333
  H      -4.249551     -1.240951      3.585111
  H      -1.939014     -1.955913      4.269901
  H      -1.143222      0.274713      2.380680
  H      -1.623056      0.354255      4.081938
  H       1.003423      0.584172      3.508021
  H       0.552196     -0.561247      4.790178
  H       1.004935     -1.241358      1.831805
  H       1.878977     -1.943275      3.207406
  H      -0.060615     -3.184209      3.931031
  H      -0.330729     -3.230386      2.192415
  H      -1.420903     -2.391620      0.544153
  H      -1.864575     -0.711388      0.834173
  H      -9.464012      1.138856      4.528889
  H     -10.133305      0.467888      3.026899
  H     -11.193289      0.747431      4.425562
  H     -10.004459     -1.027568      5.720889
  H     -10.630130     -1.709437      4.215057
  H      -7.739180     -0.783883      4.690961
  H      -8.385044     -1.345271      3.132011
  H      -9.281607     -3.094881      6.333456
  H      -7.694415     -2.313874      6.537554
  H      -6.539269     -4.341495      6.545563
  H      -8.077967     -4.922800      7.179687
  H      -7.330308     -6.417965      5.352549
  H      -8.751179     -5.526263      4.798757
  H      -7.395419     -6.491336      2.573802
  H      -9.640224     -5.825407      2.668602
  H      -9.219247     -4.113279      2.836008
  H      -9.120193     -5.793292      0.263406
  H      -9.971289     -4.251796      0.503758
  H      -7.817107     -3.062393      0.773184
  H      -7.524906     -4.112153     -0.626051
  H      -5.856212     -4.257421      1.556067
  H      -6.331770     -5.724697      0.705818
  H      -6.091157     -2.908238      4.456450
  H      -6.940497     -2.913435      2.910558
  H      -2.589897    -11.467801      8.699385
  H      -1.145401    -11.172828      9.690855
  H      -1.065019    -10.991831      7.925344
  H      -2.717816     -9.211975      9.830891
  H      -1.196798     -8.736836      9.069666
  H      -2.215576     -9.018199      6.802386
  H      -3.749667     -9.506719      7.538436
  H      -4.287029     -7.690507      9.585455
  H      -5.340409     -7.639137      8.152546
  H      -3.969846     -5.355838      9.633396
  H      -5.624148     -5.463170      9.040247
  H      -4.790787     -5.320541      6.682027
  H      -4.385793     -3.875558      7.607353
  H      -2.215133     -3.106993      6.985837
  H      -1.729285     -4.424990      9.708423
  H      -2.886179     -3.133923      9.344656
  H      -1.147805     -1.498944      9.176322
  H      -0.286976     -2.622920     10.228215
  H       1.264704     -2.957234      8.441656
  H       0.262594     -1.950908      7.391470
  H       0.085590     -4.965894      7.804922
  H      -0.038409     -4.050808      6.288245
  H      -1.960523     -6.277867      8.830463
  H      -1.350317     -6.906026      7.314896
  N      -3.971057     -2.718686      5.297158
  H      -4.589579     -2.129577      5.867036
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5661799-QIU5/orca E -6291.300970877823
  N      -3.112598     -3.457435      2.533195
  C      -2.952784     -4.428918      1.445440
  C      -2.281139     -5.696088      1.941287
  N      -2.989261     -6.217568      3.118295
  C      -4.210809     -6.979036      2.807687
  C      -5.216061     -6.709872      3.920218
  N      -5.447591     -5.259643      4.016540
  Mo     -3.772068     -4.194221      4.297257
  N      -2.640831     -5.248759      5.626206
  C      -1.511787     -5.915243      4.994903
  C      -2.083539     -6.940471      4.029250
  H      -0.845254     -6.413975      5.712111
  H      -0.865698     -5.207540      4.439590
  H      -2.667882     -7.668754      4.608346
  H      -1.307008     -7.485534      3.459974
  H      -6.141442     -7.271658      3.722180
  H      -4.813224     -7.094663      4.876509
  H      -4.619054     -6.608946      1.858091
  H      -3.989187     -8.057085      2.695126
  H      -2.349018     -4.037185      0.619668
  H      -3.931025     -4.681586      0.997678
  H      -1.254531     -5.455349      2.252980
  H      -2.224248     -6.455669      1.136705
  C      -1.800251     -0.890923     -3.528815
  C      -2.204160     -0.698326     -2.068523
  C      -2.886544     -1.955050     -1.503401
  N      -3.339977     -1.915485     -0.118495
  C      -4.442661     -0.995159      0.127398
  C      -4.983041     -1.204419      1.536688
  C      -3.871355     -1.061818      2.570066
  C      -2.698215     -2.028778      2.300994
  C      -1.527785     -1.710255      3.279238
  C      -1.039293     -0.240990      3.354703
  C       0.447264     -0.348340      3.716805
  C       0.911507     -1.550853      2.888315
  C      -0.240752     -2.557619      3.045628
  C      -2.259602     -1.750908      0.846473
  C     -10.191316      0.416600      4.131488
  C      -9.897332     -0.997687      4.628841
  C      -8.498459     -1.459951      4.227291
  N      -8.227073     -2.855001      4.544489
  C      -8.239441     -3.119101      5.984639
  C      -7.602711     -4.483050      6.291798
  C      -7.702574     -5.415548      5.088306
  C      -6.882482     -4.857831      3.892616
  C      -7.472208     -5.390179      2.546561
  C      -8.964784     -5.033478      2.297732
  C      -9.075993     -4.814765      0.783967
  C      -7.759965     -4.108235      0.445228
  C      -6.723594     -4.871136      1.284885
  C      -6.980341     -3.313619      3.931412
  C      -1.682698    -10.818859      8.818838
  C      -2.085051     -9.350445      8.938126
  C      -2.849567     -8.868473      7.693346
  N      -3.304674     -7.486231      7.684502
  C      -4.419427     -7.213688      8.594121
  C      -4.579566     -5.700126      8.783682
  C      -4.179281     -4.953642      7.514029
  C      -2.691100     -5.161656      7.107513
  C      -1.839011     -3.954178      7.578892
  C      -1.913738     -3.547011      9.062491
  C      -0.771779     -2.521927      9.239129
  C       0.227380     -2.798272      8.080580
  C      -0.322004     -4.034369      7.346198
  C      -2.249103     -6.486357      7.781290
  H      -1.305292      0.002603     -3.935289
  H      -2.678634     -1.102233     -4.158448
  H      -1.104345     -1.737425     -3.638771
  H      -2.884654      0.163867     -1.980948
  H      -1.313047     -0.456457     -1.466509
  H      -3.764349     -2.193751     -2.129663
  H      -2.189558     -2.808147     -1.601799
  H      -4.133107      0.070841      0.013333
  H      -5.224524     -1.188099     -0.625089
  H      -5.790107     -0.482245      1.738337
  H      -5.419257     -2.211744      1.604620
  H      -3.481020     -0.030702      2.537127
  H      -4.243612     -1.239106      3.587402
  H      -1.932539     -1.963338      4.269409
  H      -1.134803      0.268203      2.381939
  H      -1.615060      0.347209      4.083135
  H       1.011890      0.573280      3.511863
  H       0.557977     -0.573993      4.791456
  H       1.012261     -1.248487      1.832123
  H       1.883256     -1.955389      3.207127
  H      -0.058560     -3.197359      3.922570
  H      -0.329069     -3.233641      2.184036
  H      -1.421795     -2.397659      0.543595
  H      -1.859498     -0.715943      0.834683
  H      -9.466460      1.138956      4.537419
  H     -10.134335      0.471261      3.033324
  H     -11.195560      0.747616      4.431662
  H     -10.007725     -1.030088      5.724165
  H     -10.632213     -1.708672      4.216413
  H      -7.741586     -0.784487      4.697057
  H      -8.385929     -1.341764      3.136043
  H      -9.283196     -3.096179      6.334352
  H      -7.694639     -2.317986      6.538571
  H      -6.542833     -4.347743      6.542573
  H      -8.082263     -4.927906      7.176325
  H      -7.338004     -6.420591      5.345548
  H      -8.756659     -5.524475      4.793369
  H      -7.401317     -6.488084      2.567572
  H      -9.644379     -5.816803      2.662576
  H      -9.220221     -4.106058      2.831712
  H      -9.121519     -5.783531      0.257501
  H      -9.970025     -4.240734      0.498261
  H      -7.813876     -3.055612      0.771387
  H      -7.521959     -4.104364     -0.628485
  H      -5.856938     -4.253761      1.556291
  H      -6.332090     -5.719611      0.703105
  H      -6.093632     -2.908962      4.456019
  H      -6.943730     -2.911581      2.910663
  H      -2.568037    -11.464740      8.711268
  H      -1.124723    -11.161489      9.701926
  H      -1.045284    -10.984359      7.935983
  H      -2.705237     -9.206774      9.837497
  H      -1.186266     -8.727058      9.074868
  H      -2.203932     -9.017970      6.808409
  H      -3.735825     -9.511300      7.545721
  H      -4.283442     -7.694940      9.586502
  H      -5.335289     -7.645848      8.152482
  H      -3.969611     -5.359347      9.633605
  H      -5.624436     -5.471069      9.042493
  H      -4.793445     -5.327558      6.683244
  H      -4.392413     -3.880428      7.607003
  H      -2.225867     -3.105473      6.984648
  H      -1.731843     -4.423543      9.705768
  H      -2.893294     -3.135896      9.344204
  H      -1.161040     -1.495516      9.173494
  H      -0.295370     -2.615887     10.225432
  H       1.255752     -2.948027      8.438896
  H       0.252832     -1.941194      7.390188
  H       0.082430     -4.957139      7.797395
  H      -0.047003     -4.039178      6.282884
  H      -1.959900     -6.272506      8.831393
  H      -1.346769     -6.901461      7.317390
  N      -3.975856     -2.721069      5.295663
  H      -4.592425     -2.130541      5.866070
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5661799-QIU5/orca E -6291.300978000130
  N      -3.115348     -3.458465      2.533803
  C      -2.956876     -4.429562      1.445545
  C      -2.284798     -5.696870      1.940399
  N      -2.992740     -6.218746      3.117374
  C      -4.214493     -6.979955      2.806597
  C      -5.220150     -6.709740      3.918609
  N      -5.450861     -5.259192      4.013822
  Mo     -3.775278     -4.195981      4.297421
  N      -2.644020     -5.252124      5.626332
  C      -1.514885     -5.917161      4.993505
  C      -2.086737     -6.942177      4.027741
  H      -0.847377     -6.415930      5.709766
  H      -0.869772     -5.208675      4.438083
  H      -2.670723     -7.670875      4.606643
  H      -1.310362     -7.486773      3.457807
  H      -6.145764     -7.271037      3.720626
  H      -4.817521     -7.093944      4.875153
  H      -4.622273     -6.610347      1.856630
  H      -3.993173     -8.058113      2.694714
  H      -2.354725     -4.037215      0.618910
  H      -3.935718     -4.682366      0.999030
  H      -1.258128     -5.456122      2.251869
  H      -2.228136     -6.456119      1.135508
  C      -1.789870     -0.884611     -3.524173
  C      -2.196534     -0.694638     -2.064309
  C      -2.880602     -1.952111     -1.502944
  N      -3.337528     -1.914680     -0.119116
  C      -4.441034     -0.995015      0.125417
  C      -4.984801     -1.206873      1.533042
  C      -3.875761     -1.063515      2.569141
  C      -2.701455     -2.029661      2.302202
  C      -1.532958     -1.710609      3.282842
  C      -1.045323     -0.241005      3.358574
  C       0.441005     -0.347279      3.721883
  C       0.906581     -1.550051      2.894483
  C      -0.245089     -2.557386      3.051822
  C      -2.259442     -1.751846      0.848722
  C     -10.187289      0.423149      4.131019
  C      -9.892540     -0.990416      4.629916
  C      -8.495795     -1.454832      4.223446
  N      -8.224278     -2.849449      4.542740
  C      -8.228279     -3.109311      5.983617
  C      -7.595259     -4.475053      6.290520
  C      -7.703936     -5.409159      5.089043
  C      -6.885759     -4.856413      3.890031
  C      -7.478171     -5.391881      2.546650
  C      -8.970182     -5.032662      2.298717
  C      -9.083379     -4.823134      0.783854
  C      -7.766954     -4.120265      0.438926
  C      -6.730081     -4.878566      1.282298
  C      -6.982289     -3.311654      3.922929
  C      -1.670703    -10.819157      8.819189
  C      -2.075524     -9.351475      8.938742
  C      -2.843810     -8.871440      7.695516
  N      -3.300994     -7.489907      7.687121
  C      -4.414396     -7.218582      8.598688
  C      -4.576901     -5.705050      8.787073
  C      -4.179922     -4.959179      7.516014
  C      -2.691882     -5.164667      7.107517
  C      -1.840831     -3.955713      7.577297
  C      -1.914883     -3.546605      9.060327
  C      -0.777449     -2.516268      9.231647
  C       0.228148     -2.801557      8.080624
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  C      -2.246803     -6.488400      7.781441
  H      -1.294137      0.009626     -3.928116
  H      -2.667112     -1.094760     -4.155783
  H      -1.093821     -1.730959     -3.634339
  H      -2.876898      0.167630     -1.976387
  H      -1.306498     -0.454258     -1.460122
  H      -3.756800     -2.189600     -2.131886
  H      -2.183598     -2.805259     -1.600905
  H      -4.131667      0.071305      0.013863
  H      -5.220853     -1.187072     -0.629415
  H      -5.793765     -0.486513      1.733496
  H      -5.419156     -2.215191      1.598544
  H      -3.486385     -0.031972      2.537390
  H      -4.249992     -1.241315      3.585663
  H      -1.939748     -1.963629      4.272130
  H      -1.140587      0.267913      2.385665
  H      -1.622067      0.346972      4.086432
  H       1.005057      0.574659      3.516774
  H       0.551063     -0.572221      4.796747
  H       1.007670     -1.248372      1.838136
  H       1.878377     -1.953738      3.214213
  H      -0.063536     -3.195710      3.929920
  H      -0.332127     -3.234827      2.191188
  H      -1.421989     -2.400120      0.548037
  H      -1.857708     -0.717547      0.838114
  H      -9.460352      1.145731      4.532800
  H     -10.134515      0.475700      3.032542
  H     -11.190099      0.755554      4.434440
  H      -9.998448     -1.020583      5.725750
  H     -10.629799     -1.701516      4.221979
  H      -7.736281     -0.779020      4.688347
  H      -8.387867     -1.339233      3.131454
  H      -9.269630     -3.080921      6.339967
  H      -7.676403     -2.308900      6.531591
  H      -6.533595     -4.343264      6.535249
  H      -8.072031     -4.916550      7.178199
  H      -7.342628     -6.415459      5.346150
  H      -8.759512     -5.513909      4.797983
  H      -7.410583     -6.489925      2.570613
  H      -9.650996     -5.811950      2.669895
  H      -9.222981     -4.101563      2.827538
  H      -9.130464     -5.795183      0.263596
  H      -9.977143     -4.250022      0.495554
  H      -7.819239     -3.065438      0.758210
  H      -7.530366     -4.123577     -0.635122
  H      -5.864328     -4.258505      1.550512
  H      -6.337393     -5.729321      0.704755
  H      -6.091587     -2.904985      4.439229
  H      -6.953115     -2.914152      2.900187
  H      -2.555046    -11.466747      8.713733
  H      -1.110209    -11.160422      9.701211
  H      -1.034873    -10.983908      7.935051
  H      -2.693879     -9.208503      9.839476
  H      -1.177675     -8.726218      9.072988
  H      -2.200121     -9.020307      6.809035
  H      -3.729378     -9.515739      7.550336
  H      -4.275389     -7.698528      9.591338
  H      -5.330297     -7.653071      8.159466
  H      -3.966098     -5.362556      9.635672
  H      -5.621729     -5.477700      9.047572
  H      -4.793811     -5.336420      6.686532
  H      -4.395494     -3.886348      7.607328
  H      -2.228551     -3.107809      6.982492
  H      -1.727550     -4.421110      9.704885
  H      -2.895541     -3.139073      9.343381
  H      -1.171059     -1.492504      9.151409
  H      -0.305794     -2.596337     10.221413
  H       1.252450     -2.958691      8.447335
  H       0.265989     -1.945461      7.389667
  H       0.079696     -4.959724      7.793806
  H      -0.049097     -4.039478      6.280892
  H      -1.956170     -6.272976      8.830800
  H      -1.344708     -6.902614      7.316346
  N      -3.980411     -2.723859      5.296985
  H      -4.596636     -2.135281      5.869804
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5661799-QIU5/orca E -6291.300984770693
  N      -3.117337     -3.460127      2.533226
  C      -2.960312     -4.431010      1.444568
  C      -2.288305     -5.698590      1.938662
  N      -2.996659     -6.220423      3.115484
  C      -4.218825     -6.980723      2.803991
  C      -5.225453     -6.709153      3.914831
  N      -5.454515     -5.258113      4.009077
  Mo     -3.778394     -4.197884      4.296068
  N      -2.647554     -5.255719      5.625776
  C      -1.518712     -5.919954      4.991546
  C      -2.091127     -6.944571      4.025786
  H      -0.850515     -6.418897      5.707013
  H      -0.873958     -5.211237      4.435915
  H      -2.675615     -7.672847      4.604751
  H      -1.315172     -7.489586      3.455697
  H      -6.151584     -7.269218      3.716045
  H      -4.824086     -7.093379      4.871780
  H      -4.625267     -6.611303      1.853368
  H      -3.998390     -8.059128      2.692902
  H      -2.359696     -4.038335      0.617067
  H      -3.939859     -4.683655      0.999422
  H      -1.261537     -5.458190      2.250082
  H      -2.232059     -6.457698      1.133615
  C      -1.776961     -0.877708     -3.519741
  C      -2.186618     -0.690647     -2.060319
  C      -2.872577     -1.948955     -1.503150
  N      -3.333328     -1.913978     -0.120548
  C      -4.437965     -0.995310      0.122635
  C      -4.985186     -1.209957      1.528513
  C      -3.879010     -1.065934      2.567511
  C      -2.703583     -2.031239      2.302672
  C      -1.537270     -1.712325      3.285975
  C      -1.050669     -0.242485      3.363758
  C       0.434702     -0.348132      3.730939
  C       0.903226     -1.550106      2.904005
  C      -0.248410     -2.558174      3.057058
  C      -2.257827     -1.752782      0.850381
  C     -10.186348      0.428164      4.133535
  C      -9.889695     -0.984616      4.633529
  C      -8.494897     -1.450151      4.221574
  N      -8.222497     -2.844386      4.541977
  C      -8.217470     -3.101139      5.983325
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  C      -7.705370     -5.403517      5.088415
  C      -6.889520     -4.854351      3.886414
  C      -7.485296     -5.392211      2.545656
  C      -8.976832     -5.030125      2.299604
  C      -9.092929     -4.828738      0.783943
  C      -7.776080     -4.129951      0.432355
  C      -6.738349     -4.884451      1.278342
  C      -6.985123     -3.309161      3.915047
  C      -1.657527    -10.818416      8.822527
  C      -2.064843     -9.351405      8.941548
  C      -2.837191     -8.873917      7.699772
  N      -3.296698     -7.493140      7.691614
  C      -4.407754     -7.222826      8.606204
  C      -4.573698     -5.709154      8.790999
  C      -4.181100     -4.965884      7.517045
  C      -2.692986     -5.167650      7.106819
  C      -1.843674     -3.956804      7.574906
  C      -1.914820     -3.546923      9.057678
  C      -0.784543     -2.508337      9.220743
  C       0.228266     -2.803610      8.078211
  C      -0.326877     -4.035273      7.338994
  C      -2.244001     -6.489778      7.781637
  H      -1.279771      0.017071     -3.920673
  H      -2.653051     -1.085818     -4.153625
  H      -1.081347     -1.724353     -3.630312
  H      -2.866788      0.171731     -1.971978
  H      -1.297739     -0.451967     -1.453768
  H      -3.747113     -2.184924     -2.134965
  H      -2.175622     -2.802191     -1.600763
  H      -4.129062      0.071407      0.013697
  H      -5.215609     -1.186678     -0.634614
  H      -5.796090     -0.491459      1.727797
  H      -5.417539     -2.219272      1.591567
  H      -3.490672     -0.033949      2.537084
  H      -4.255395     -1.244469      3.583148
  H      -1.945996     -1.966342      4.274219
  H      -1.143730      0.266686      2.390771
  H      -1.629720      0.344811      4.090324
  H       0.998726      0.574253      3.527856
  H       0.541952     -0.573631      4.805981
  H       1.007346     -1.247588      1.848197
  H       1.874243     -1.953588      3.226353
  H      -0.068796     -3.197760      3.934621
  H      -0.333009     -3.234516      2.195296
  H      -1.420303     -2.401895      0.551679
  H      -1.855002     -0.718925      0.841606
  H      -9.457673      1.151379      4.531004
  H     -10.138248      0.478815      3.034758
  H     -11.187820      0.761206      4.440665
  H      -9.990790     -1.012952      5.729853
  H     -10.628872     -1.696234      4.230017
  H      -7.733059     -0.773842      4.681838
  H      -8.391979     -1.336412      3.128895
  H      -9.256151     -3.067536      6.346843
  H      -7.658263     -2.301819      6.525485
  H      -6.524492     -4.340575      6.527143
  H      -8.061539     -4.907908      7.179184
  H      -7.346924     -6.411148      5.344396
  H      -8.762402     -5.504214      4.801277
  H      -7.421153     -6.490417      2.572016
  H      -9.658732     -5.805485      2.676950
  H      -9.226594     -4.095703      2.823981
  H      -9.142415     -5.803685      0.269320
  H      -9.986350     -4.255924      0.494077
  H      -7.826073     -3.073114      0.745401
  H      -7.541759     -4.140023     -0.642159
  H      -5.873090     -4.262241      1.543101
  H      -6.345314     -5.737473      0.704487
  H      -6.090734     -2.901020      4.423706
  H      -6.963416     -2.915036      2.890790
  H      -2.540894    -11.467718      8.719440
  H      -1.094596    -11.157885      9.703693
  H      -1.023213    -10.982820      7.937236
  H      -2.681264     -9.208638      9.843636
  H      -1.167967     -8.724162      9.072850
  H      -2.195674     -9.022472      6.811658
  H      -3.722017     -9.519856      7.557480
  H      -4.264059     -7.699650      9.599722
  H      -5.323863     -7.661276      8.171303
  H      -3.961996     -5.363030      9.637452
  H      -5.618570     -5.483938      9.053214
  H      -4.794091     -5.348859      6.689430
  H      -4.400442     -3.893528      7.604637
  H      -2.233981     -3.109563      6.980937
  H      -1.718062     -4.419208      9.702514
  H      -2.896995     -3.145785      9.344695
  H      -1.185086     -1.488816      9.122264
  H      -0.317812     -2.569942     10.214128
  H       1.247686     -2.969780      8.454408
  H       0.280663     -1.948330      7.387323
  H       0.077345     -4.960814      7.784418
  H      -0.054397     -4.035912      6.274989
  H      -1.951257     -6.271921      8.829887
  H      -1.342398     -6.903359      7.315096
  N      -3.984477     -2.726729      5.296960
  H      -4.600104     -2.140712      5.873083
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5661799-QIU5/orca E -6291.300989590487
  N      -3.119116     -3.461941      2.533677
  C      -2.963772     -4.432106      1.444164
  C      -2.292594     -5.700574      1.936907
  N      -3.001226     -6.222482      3.113654
  C      -4.223939     -6.981594      2.801491
  C      -5.231272     -6.709322      3.911453
  N      -5.458595     -5.257872      4.005769
  Mo     -3.781481     -4.200313      4.295221
  N      -2.650240     -5.259023      5.624769
  C      -1.522368     -5.923596      4.989173
  C      -2.096235     -6.947537      4.023654
  H      -0.853799     -6.423090      5.703846
  H      -0.877458     -5.215227      4.433211
  H      -2.681560     -7.674765      4.603177
  H      -1.321182     -7.493651      3.453402
  H      -6.157901     -7.268065      3.711480
  H      -4.831440     -7.094561      4.868547
  H      -4.629126     -6.611685      1.850505
  H      -4.004581     -8.060246      2.690574
  H      -2.363927     -4.039028      0.616333
  H      -3.944047     -4.683639      0.999940
  H      -1.265456     -5.461416      2.248053
  H      -2.237570     -6.459311      1.131440
  C      -1.768257     -0.874222     -3.515636
  C      -2.179039     -0.689062     -2.056267
  C      -2.867391     -1.947371     -1.501999
  N      -3.330557     -1.913792     -0.120206
  C      -4.435471     -0.995196      0.122185
  C      -4.985043     -1.211378      1.526875
  C      -3.880593     -1.067823      2.567747
  C      -2.704913     -2.033101      2.304269
  C      -1.540086     -1.714600      3.289272
  C      -1.053537     -0.244809      3.368173
  C       0.431266     -0.350556      3.737490
  C       0.901050     -1.552652      2.911438
  C      -0.251011     -2.560625      3.062366
  C      -2.256612     -1.754375      0.852712
  C     -10.186218      0.431912      4.132170
  C      -9.888827     -0.980246      4.633508
  C      -8.494982     -1.446759      4.219292
  N      -8.222661     -2.840749      4.540698
  C      -8.213759     -3.095918      5.982254
  C      -7.586569     -4.464966      6.286840
  C      -7.708569     -5.399808      5.087226
  C      -6.893274     -4.852560      3.884003
  C      -7.490828     -5.390334      2.544049
  C      -8.981879     -5.025995      2.298643
  C      -9.098760     -4.827493      0.782677
  C      -7.781219     -4.131175      0.428761
  C      -6.743731     -4.884769      1.275944
  C      -6.987083     -3.307219      3.911485
  C      -1.641719    -10.817224      8.826111
  C      -2.052348     -9.351090      8.944592
  C      -2.828400     -8.876446      7.703958
  N      -3.290967     -7.496629      7.695721
  C      -4.399650     -7.227649      8.613424
  C      -4.569841     -5.713906      8.794655
  C      -4.181674     -4.972645      7.518177
  C      -2.693575     -5.170544      7.105882
  C      -1.846321     -3.957504      7.571835
  C      -1.916199     -3.544920      9.053704
  C      -0.792622     -2.498800      9.208968
  C       0.227683     -2.804333      8.075490
  C      -0.329524     -4.034598      7.334523
  C      -2.240182     -6.490946      7.781427
  H      -1.268729      0.020248     -3.914337
  H      -2.644162     -1.079161     -4.150810
  H      -1.074434     -1.722207     -3.627165
  H      -2.858071      0.174123     -1.967092
  H      -1.290388     -0.452709     -1.448480
  H      -3.741167     -2.181308     -2.135616
  H      -2.171250     -2.801270     -1.599617
  H      -4.126233      0.071598      0.015028
  H      -5.211770     -1.185663     -0.636664
  H      -5.796505     -0.493327      1.725551
  H      -5.417156     -2.220907      1.588350
  H      -3.492401     -0.035740      2.538228
  H      -4.258421     -1.246798      3.582787
  H      -1.950173     -1.968692      4.276975
  H      -1.145115      0.264560      2.395136
  H      -1.633700      0.342245      4.094027
  H       0.995822      0.571640      3.535098
  H       0.536804     -0.575840      4.812756
  H       1.007352     -1.250224      1.855818
  H       1.871410     -1.956256      3.235625
  H      -0.072787     -3.200448      3.940021
  H      -0.334137     -3.236893      2.200386
  H      -1.419356     -2.404316      0.555025
  H      -1.852538     -0.721013      0.845385
  H      -9.456610      1.155572      4.527110
  H     -10.140395      0.480982      3.033229
  H     -11.186991      0.765548      4.440928
  H      -9.987752     -1.007070      5.730056
  H     -10.628874     -1.692290      4.232368
  H      -7.731957     -0.770166      4.677118
  H      -8.394450     -1.334447      3.126236
  H      -9.251138     -3.059228      6.349117
  H      -7.650656     -2.297359      6.521518
  H      -6.522227     -4.338766      6.522331
  H      -8.058818     -4.902555      7.178820
  H      -7.351917     -6.408220      5.342586
  H      -8.766251     -5.498104      4.801700
  H      -7.428735     -6.488639      2.570754
  H      -9.664789     -5.799379      2.678205
  H      -9.229827     -4.090197      2.821410
  H      -9.149844     -5.803482      0.270165
  H      -9.991596     -4.254111      0.492185
  H      -7.829675     -3.073556      0.739479
  H      -7.547410     -4.143905     -0.645829
  H      -5.878574     -4.262057      1.539824
  H      -6.350760     -5.738778      0.703557
  H      -6.091392     -2.899682      4.418223
  H      -6.967084     -2.913945      2.886816
  H      -2.523751    -11.468625      8.724839
  H      -1.076685    -11.154734      9.706682
  H      -1.008360    -10.980779      7.939982
  H      -2.667391     -9.209041      9.847722
  H      -1.156783     -8.721515      9.073607
  H      -2.188553     -9.024404      6.814564
  H      -3.712103     -9.524480      7.564190
  H      -4.250901     -7.701167      9.607763
  H      -5.315776     -7.670539      8.183036
  H      -3.957705     -5.363862      9.639173
  H      -5.614930     -5.491227      9.058204
  H      -4.794491     -5.359870      6.692321
  H      -4.404331     -3.900763      7.603323
  H      -2.238336     -3.111715      6.976971
  H      -1.711737     -4.414416      9.700016
  H      -2.899957     -3.149115      9.342849
  H      -1.199136     -1.483508      9.092501
  H      -0.331360     -2.542497     10.205843
  H       1.242245     -2.978066      8.461259
  H       0.293594     -1.950670      7.383894
  H       0.075630     -4.961039      7.777021
  H      -0.058460     -4.033219      6.270095
  H      -1.945519     -6.271004      8.828697
  H      -1.338812     -6.903400      7.313550
  N      -3.988707     -2.730539      5.297798
  H      -4.603709     -2.147214      5.877293
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5661799-QIU5/orca E -6291.300995673233
  N      -3.119845     -3.465011      2.532505
  C      -2.965557     -4.434379      1.442123
  C      -2.295969     -5.703805      1.934285
  N      -3.006492     -6.225513      3.110175
  C      -4.229588     -6.982837      2.795431
  C      -5.239015     -6.710253      3.903137
  N      -5.463642     -5.258400      3.999066
  Mo     -3.784897     -4.204024      4.291954
  N      -2.654130     -5.263481      5.622602
  C      -1.527735     -5.929764      4.986387
  C      -2.103666     -6.952301      4.020799
  H      -0.859963     -6.430788      5.700662
  H      -0.881252     -5.222685      4.430464
  H      -2.691315     -7.677489      4.600640
  H      -1.329758     -7.500722      3.451211
  H      -6.166285     -7.266642      3.699496
  H      -4.843087     -7.098274      4.860617
  H      -4.632248     -6.611915      1.843727
  H      -4.011483     -8.061738      2.684439
  H      -2.365625     -4.041082      0.614492
  H      -3.946342     -4.684465      0.998198
  H      -1.268791     -5.466120      2.246412
  H      -2.241398     -6.462341      1.128620
  C      -1.758229     -0.869484     -3.511874
  C      -2.169232     -0.686927     -2.052226
  C      -2.861624     -1.944716     -1.501689
  N      -3.326661     -1.913003     -0.120506
  C      -4.431066     -0.993802      0.122025
  C      -4.982471     -1.211776      1.525631
  C      -3.879106     -1.070371      2.567971
  C      -2.704069     -2.036424      2.304943
  C      -1.540098     -1.719576      3.291137
  C      -1.053251     -0.250084      3.372447
  C       0.430710     -0.356825      3.744743
  C       0.901963     -1.558227      2.918534
  C      -0.251153     -2.565878      3.064789
  C      -2.253769     -1.756749      0.854005
  C     -10.191320      0.431272      4.142136
  C      -9.891766     -0.981036      4.641794
  C      -8.498750     -1.446585      4.223551
  N      -8.225559     -2.840953      4.542257
  C      -8.212932     -3.098680      5.983363
  C      -7.587941     -4.469828      6.283423
  C      -7.713219     -5.400960      5.081326
  C      -6.897935     -4.851489      3.879037
  C      -7.496168     -5.386349      2.538136
  C      -8.986584     -5.019468      2.292672
  C      -9.102549     -4.818440      0.776976
  C      -7.783673     -4.123987      0.424486
  C      -6.747656     -4.880511      1.270936
  C      -6.990792     -3.306292      3.910342
  C      -1.625329    -10.811627      8.837936
  C      -2.040308     -9.346548      8.954209
  C      -2.820509     -8.876748      7.714226
  N      -3.286385     -7.497989      7.703840
  C      -4.391636     -7.228570      8.625377
  C      -4.567069     -5.714358      8.798599
  C      -4.183853     -4.978397      7.517564
  C      -2.695603     -5.172472      7.103810
  C      -1.850472     -3.956713      7.566252
  C      -1.916360     -3.541381      9.047240
  C      -0.801256     -2.485810      9.191074
  C       0.226970     -2.803878      8.067983
  C      -0.334127     -4.031460      7.324047
  C      -2.237595     -6.489704      7.782523
  H      -1.254811      0.024113     -3.907625
  H      -2.634521     -1.068965     -4.148251
  H      -1.067808     -1.719969     -3.625483
  H      -2.845719      0.178052     -1.961121
  H      -1.280185     -0.454861     -1.443381
  H      -3.735225     -2.174758     -2.136964
  H      -2.167526     -2.800152     -1.600370
  H      -4.120700      0.072875      0.017045
  H      -5.206517     -1.182392     -0.638149
  H      -5.793591     -0.493388      1.724519
  H      -5.415335     -2.221087      1.585240
  H      -3.490112     -0.038565      2.539775
  H      -4.258351     -1.250081      3.582388
  H      -1.950735     -1.974522      4.278478
  H      -1.142492      0.260094      2.399597
  H      -1.634808      0.336367      4.097624
  H       0.996395      0.565119      3.544427
  H       0.533789     -0.583035      4.820074
  H       1.011838     -1.254561      1.863626
  H       1.871149     -1.962817      3.245007
  H      -0.074799     -3.208177      3.940993
  H      -0.332730     -3.239945      2.200945
  H      -1.417316     -2.407704      0.556261
  H      -1.847666     -0.724162      0.848779
  H      -9.461087      1.155158      4.535500
  H     -10.148486      0.480951      3.043106
  H     -11.191465      0.764088      4.453799
  H      -9.987838     -1.008650      5.738564
  H     -10.632322     -1.693307      4.241995
  H      -7.734825     -0.770313      4.680340
  H      -8.401153     -1.332870      3.130366
  H      -9.249015     -3.060114      6.353621
  H      -7.646129     -2.302302      6.522010
  H      -6.522903     -4.346254      6.517456
  H      -8.059534     -4.908968      7.174977
  H      -7.358201     -6.410773      5.333214
  H      -8.771283     -5.496372      4.796275
  H      -7.435770     -6.484816      2.563181
  H      -9.670772     -5.792447      2.670758
  H      -9.233491     -4.084177      2.816771
  H      -9.155532     -5.793523      0.262921
  H      -9.994189     -4.242813      0.487216
  H      -7.830264     -3.066769      0.736867
  H      -7.549512     -4.135487     -0.650002
  H      -5.881576     -4.259705      1.536178
  H      -6.355991     -5.734615      0.697800
  H      -6.094752     -2.900929      4.417913
  H      -6.971213     -2.910316      2.886645
  H      -2.505589    -11.465777      8.738956
  H      -1.058212    -11.145852      9.718416
  H      -0.992592    -10.974839      7.951304
  H      -2.654088     -9.204647      9.858205
  H      -1.146533     -8.713846      9.080305
  H      -2.182589     -9.025350      6.823600
  H      -3.703001     -9.527278      7.578278
  H      -4.235904     -7.695265      9.621848
  H      -5.307971     -7.678178      8.202436
  H      -3.954577     -5.357674      9.640035
  H      -5.612417     -5.493950      9.063048
  H      -4.796297     -5.371910      6.694308
  H      -4.410271     -3.906882      7.597754
  H      -2.245951     -3.112485      6.971531
  H      -1.701047     -4.407447      9.694788
  H      -2.901628     -3.152473      9.340825
  H      -1.215518     -1.476385      9.052473
  H      -0.345667     -2.506680     10.191301
  H       1.235393     -2.988044      8.464868
  H       0.309857     -1.951760      7.376484
  H       0.073502     -4.959601      7.760398
  H      -0.067225     -4.025873      6.258524
  H      -1.940747     -6.265433      8.828285
  H      -1.336479     -6.901890      7.314032
  N      -3.992472     -2.735555      5.296196
  H      -4.604008     -2.153766      5.880799
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5661799-QIU5/orca E -6291.300999732301
  N      -3.120200     -3.467648      2.532150
  C      -2.965437     -4.435731      1.440656
  C      -2.297973     -5.706355      1.932538
  N      -3.010803     -6.228283      3.107082
  C      -4.234054     -6.984210      2.789428
  C      -5.245310     -6.712079      3.895380
  N      -5.468049     -5.260091      3.993599
  Mo     -3.787750     -4.208176      4.289460
  N      -2.657516     -5.268746      5.620651
  C      -1.532364     -5.936865      4.984434
  C      -2.110069     -6.957390      4.017899
  H      -0.866191     -6.440267      5.698517
  H      -0.883853     -5.230926      4.429330
  H      -2.699738     -7.681408      4.597179
  H      -1.337059     -7.507346      3.448539
  H      -6.172832     -7.266827      3.688370
  H      -4.852674     -7.102850      4.853049
  H      -4.634785     -6.612138      1.837342
  H      -4.016607     -8.063167      2.677747
  H      -2.363643     -4.042166      0.614481
  H      -3.945902     -4.684118      0.995131
  H      -1.270991     -5.470126      2.246389
  H      -2.243170     -6.464425      1.126469
  C      -1.758600     -0.868830     -3.509124
  C      -2.168232     -0.687042     -2.049002
  C      -2.862287     -1.944274     -1.499214
  N      -3.326575     -1.913032     -0.117771
  C      -4.430386     -0.993358      0.125778
  C      -4.981039     -1.211060      1.529747
  C      -3.876703     -1.071972      2.571428
  C      -2.702951     -2.039164      2.306922
  C      -1.538637     -1.725134      3.293473
  C      -1.050234     -0.256334      3.377388
  C       0.433331     -0.365421      3.750629
  C       0.903915     -1.565938      2.922777
  C      -0.250632     -2.572503      3.065879
  C      -2.253102     -1.757803      0.856175
  C     -10.191893      0.432495      4.149393
  C      -9.892850     -0.980754      4.646697
  C      -8.500435     -1.446547      4.226698
  N      -8.228449     -2.841892      4.541859
  C      -8.216488     -3.103652      5.982295
  C      -7.593650     -4.476641      6.278470
  C      -7.719076     -5.403530      5.073191
  C      -6.901727     -4.851143      3.873587
  C      -7.499214     -5.381150      2.530344
  C      -8.988709     -5.011166      2.283842
  C      -9.101982     -4.804056      0.768720
  C      -7.781336     -4.110668      0.420909
  C      -6.748054     -4.872599      1.265766
  C      -6.993137     -3.306143      3.909944
  C      -1.606741    -10.804676      8.852659
  C      -2.027538     -9.341005      8.965608
  C      -2.810060     -8.877375      7.724752
  N      -3.280514     -7.500192      7.710338
  C      -4.384714     -7.230799      8.633181
  C      -4.565003     -5.716457      8.800902
  C      -4.185729     -4.983595      7.516917
  C      -2.697491     -5.174481      7.101917
  C      -1.854399     -3.955860      7.560331
  C      -1.920004     -3.535145      9.039607
  C      -0.810232     -2.473645      9.175387
  C       0.224741     -2.802559      8.061641
  C      -0.338095     -4.029552      7.316983
  C      -2.234776     -6.488327      7.783791
  H      -1.253463      0.024111     -3.904175
  H      -2.635670     -1.065699     -4.145236
  H      -1.070036     -1.720642     -3.624136
  H      -2.843111      0.179051     -1.956520
  H      -1.278307     -0.457156     -1.440616
  H      -3.736581     -2.172360     -2.134226
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  H      -5.790686     -0.491271      1.729553
  H      -5.415748     -2.219566      1.589438
  H      -3.486263     -0.040724      2.543733
  H      -4.255549     -1.252095      3.585906
  H      -1.949212     -1.981171      4.280631
  H      -1.138041      0.255399      2.405233
  H      -1.631685      0.329593      4.103042
  H       1.000425      0.556094      3.552283
  H       0.535394     -0.593436      4.825689
  H       1.015626     -1.260490      1.868576
  H       1.872228     -1.972335      3.249597
  H      -0.075483     -3.217277      3.940517
  H      -0.332410     -3.244219      2.200241
  H      -1.416706     -2.408150      0.556965
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  H      -9.460851      1.155322      4.543200
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  H     -11.191578      0.765486      4.462328
  H      -9.988123     -1.009999      5.743497
  H     -10.634106     -1.691974      4.246308
  H      -7.735739     -0.771965      4.684753
  H      -8.403218     -1.330288      3.133737
  H      -9.252539     -3.064511      6.352555
  H      -7.648519     -2.309629      6.523209
  H      -6.528645     -4.355353      6.514073
  H      -8.066679     -4.918040      7.168150
  H      -7.365823     -6.414645      5.322191
  H      -8.776923     -5.496413      4.786511
  H      -7.440218     -6.479737      2.552353
  H      -9.674721     -5.784586      2.657704
  H      -9.234847     -4.077406      2.811027
  H      -9.156414     -5.776902      0.250647
  H      -9.992079     -4.225402      0.480161
  H      -7.826419     -3.054670      0.737530
  H      -7.545602     -4.118304     -0.653261
  H      -5.880541     -4.255289      1.534373
  H      -6.357980     -5.725776      0.690115
  H      -6.097608     -2.903670      4.420601
  H      -6.971485     -2.906587      2.887653
  H      -2.484451    -11.462449      8.755021
  H      -1.038464    -11.134694      9.733973
  H      -0.973240    -10.967347      7.966476
  H      -2.641712     -9.199500      9.869402
  H      -1.136294     -8.704427      9.090172
  H      -2.172256     -9.026423      6.834133
  H      -3.690443     -9.531304      7.591366
  H      -4.224896     -7.692743      9.631202
  H      -5.300422     -7.685476      8.214420
  H      -3.952539     -5.354774      9.640211
  H      -5.610677     -5.498302      9.065926
  H      -4.798191     -5.380943      6.695524
  H      -4.414893     -3.912423      7.594450
  H      -2.251324     -3.114054      6.963137
  H      -1.698885     -4.397360      9.690503
  H      -2.906501     -3.149577      9.333589
  H      -1.228811     -1.468444      9.019606
  H      -0.360022     -2.477531     10.178255
  H       1.228195     -2.993128      8.468022
  H       0.320322     -1.952958      7.368783
  H       0.070479     -4.958126      7.751370
  H      -0.072672     -4.023121      6.251077
  H      -1.937101     -6.259736      8.828396
  H      -1.332955     -6.899282      7.315580
  N      -3.995432     -2.740978      5.295447
  H      -4.605418     -2.161122      5.883542
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5661799-QIU5/orca E -6291.301003271774
  N      -3.120183     -3.470342      2.531957
  C      -2.963464     -4.437425      1.439806
  C      -2.297933     -5.708789      1.932408
  N      -3.013788     -6.230899      3.105116
  C      -4.236792     -6.985725      2.783686
  C      -5.250444     -6.714528      3.887426
  N      -5.471710     -5.262649      3.988638
  Mo     -3.790343     -4.212189      4.287331
  N      -2.660475     -5.272744      5.619495
  C      -1.536407     -5.943012      4.983881
  C      -2.115599     -6.962102      4.016802
  H      -0.871856     -6.448342      5.698083
  H      -0.885961     -5.238400      4.429320
  H      -2.707382     -7.684802      4.595545
  H      -1.343288     -7.513794      3.448127
  H      -6.178048     -7.267690      3.676272
  H      -4.861665     -7.108443      4.845336
  H      -4.635403     -6.612406      1.831171
  H      -4.019542     -8.064611      2.671067
  H      -2.358975     -4.043687      0.615630
  H      -3.943003     -4.684694      0.991706
  H      -1.271530     -5.473389      2.248727
  H      -2.241790     -6.466552      1.126171
  C      -1.760720     -0.870297     -3.507413
  C      -2.168603     -0.688388     -2.046840
  C      -2.864939     -1.944377     -1.497069
  N      -3.327771     -1.912822     -0.115128
  C      -4.429930     -0.991587      0.129668
  C      -4.979691     -1.208843      1.534046
  C      -3.874162     -1.073328      2.575006
  C      -2.701813     -2.041851      2.308521
  C      -1.536365     -1.730025      3.294452
  C      -1.046807     -0.261630      3.379261
  C       0.437337     -0.372049      3.749886
  C       0.905680     -1.571970      2.919935
  C      -0.249143     -2.577985      3.064439
  C      -2.253155     -1.759054      0.857739
  C     -10.191955      0.432242      4.164206
  C      -9.893960     -0.982979      4.656476
  C      -8.502202     -1.448559      4.234126
  N      -8.231540     -2.845441      4.543460
  C      -8.220531     -3.113467      5.982817
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  C      -6.904756     -4.852214      3.867604
  C      -7.499418     -5.376731      2.520930
  C      -8.987849     -5.004350      2.271557
  C      -9.096235     -4.788939      0.757148
  C      -7.773534     -4.095637      0.417040
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  C      -1.595373    -10.797545      8.865975
  C      -2.020121     -9.334839      8.976516
  C      -2.804645     -8.875902      7.735213
  N      -3.277948     -7.499764      7.717281
  C      -4.380960     -7.229410      8.641274
  C      -4.564858     -5.714801      8.802982
  C      -4.188116     -4.985649      7.516109
  C      -2.699804     -5.174730      7.100832
  C      -1.858251     -3.953717      7.555696
  C      -1.921955     -3.529832      9.034017
  C      -0.816895     -2.463212      9.162390
  C       0.223415     -2.801141      8.056506
  C      -0.342343     -4.025872      7.309216
  C      -2.234209     -6.485461      7.786507
  H      -1.253834      0.021681     -3.902411
  H      -2.638714     -1.064866     -4.142946
  H      -1.074098     -1.723549     -3.623454
  H      -2.841310      0.179276     -1.953217
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  H      -3.740317     -2.170227     -2.131358
  H      -2.173992     -2.802088     -1.598170
  H      -4.117479      0.074490      0.024609
  H      -5.207099     -1.178147     -0.629247
  H      -5.787247     -0.487051      1.735030
  H      -5.417138     -2.216156      1.593501
  H      -3.481749     -0.042828      2.548583
  H      -4.252770     -1.254382      3.589381
  H      -1.945960     -1.986822      4.281816
  H      -1.135823      0.251141      2.407796
  H      -1.626698      0.323894      4.106485
  H       1.004720      0.549313      3.551571
  H       0.541280     -0.601244      4.824508
  H       1.015590     -1.265547      1.865829
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  H      -0.072785     -3.223020      3.938640
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  H      -1.417241     -2.409157      0.556689
  H      -1.846729     -0.726539      0.854405
  H      -9.459983      1.153004      4.560064
  H     -10.150445      0.487140      3.065368
  H     -11.191160      0.765108      4.478785
  H      -9.988612     -1.015963      5.753229
  H     -10.636122     -1.692117      4.254051
  H      -7.736690     -0.776599      4.694731
  H      -8.405022     -1.327911      3.141629
  H      -9.256671     -3.074247      6.352782
  H      -7.651503     -2.322792      6.527530
  H      -6.535469     -4.370650      6.511812
  H      -8.075701     -4.934073      7.159657
  H      -7.374149     -6.422224      5.307716
  H      -8.782529     -5.498640      4.773826
  H      -7.441128     -6.475436      2.539465
  H      -9.675759     -5.779185      2.638932
  H      -9.234648     -4.073004      2.802699
  H      -9.150949     -5.758731      0.233477
  H      -9.984581     -4.207161      0.469392
  H      -7.817944     -3.041444      0.739613
  H      -7.534690     -4.097514     -0.656466
  H      -5.875088     -4.251212      1.533921
  H      -6.355281     -5.715818      0.681524
  H      -6.100656     -2.907621      4.423944
  H      -6.973005     -2.903268      2.890098
  H      -2.471349    -11.457834      8.769771
  H      -1.025944    -11.124437      9.747706
  H      -0.961710    -10.960052      7.979880
  H      -2.634207     -9.193416      9.880386
  H      -1.130587     -8.695573      9.099608
  H      -2.167363     -9.025810      6.844350
  H      -3.683759     -9.532050      7.604355
  H      -4.217440     -7.686440      9.640991
  H      -5.296251     -7.688498      8.226592
  H      -3.952490     -5.348461      9.640320
  H      -5.610768     -5.497783      9.067981
  H      -4.800535     -5.386483      6.696391
  H      -4.419226     -3.914665      7.590677
  H      -2.257618     -3.113537      6.957831
  H      -1.694551     -4.389011      9.686916
  H      -2.909192     -3.147637      9.329957
  H      -1.239484     -1.461950      8.992087
  H      -0.370919     -2.452251     10.167095
  H       1.222005     -2.999326      8.471174
  H       0.331492     -1.952881      7.363936
  H       0.067464     -4.955895      7.739190
  H      -0.079842     -4.016428      6.242633
  H      -1.936470     -6.252566      8.830162
  H      -1.331678     -6.896203      7.319524
  N      -3.998513     -2.745827      5.294247
  H      -4.606896     -2.167685      5.885659
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5661799-QIU5/orca E -6291.301006173466
  N      -3.120290     -3.472741      2.531191
  C      -2.960303     -4.438798      1.438517
  C      -2.296832     -5.710870      1.932277
  N      -3.016008     -6.233262      3.102884
  C      -4.238521     -6.987328      2.777487
  C      -5.254546     -6.717366      3.879224
  N      -5.474909     -5.265708      3.983316
  Mo     -3.792878     -4.216215      4.284822
  N      -2.663702     -5.276924      5.618333
  C      -1.540234     -5.948746      4.983480
  C      -2.120277     -6.966518      4.015546
  H      -0.877251     -6.455891      5.697855
  H      -0.888102     -5.245092      4.429629
  H      -2.713862     -7.688484      4.593286
  H      -1.348280     -7.519331      3.447489
  H      -6.181998     -7.269343      3.664191
  H      -4.869010     -7.113934      4.837298
  H      -4.635298     -6.612785      1.824656
  H      -4.021096     -8.066043      2.663692
  H      -2.352324     -4.044869      0.616943
  H      -3.938352     -4.685118      0.986750
  H      -1.271161     -5.476087      2.251377
  H      -2.238884     -6.468261      1.125832
  C      -1.766175     -0.872972     -3.506495
  C      -2.172472     -0.689909     -2.045637
  C      -2.869515     -1.944870     -1.494480
  N      -3.330012     -1.912390     -0.111756
  C      -4.430461     -0.989606      0.134669
  C      -4.978545     -1.206072      1.539899
  C      -3.871412     -1.074362      2.579633
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  C      -1.533794     -1.736032      3.295894
  C      -1.042371     -0.268365      3.383318
  C       0.442027     -0.381281      3.752133
  C       0.908021     -1.579594      2.918532
  C      -0.247632     -2.584721      3.062157
  C      -2.253794     -1.759153      0.859414
  C     -10.189729      0.432570      4.183579
  C      -9.894161     -0.985773      4.668253
  C      -8.503116     -1.451243      4.243575
  N      -8.234563     -2.850299      4.545101
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  C      -7.731442     -5.416861      5.050187
  C      -6.907529     -4.854254      3.860093
  C      -7.498587     -5.372601      2.509446
  C      -8.985896     -4.997591      2.257208
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  C      -6.998727     -3.309668      3.910285
  C      -1.586162    -10.789274      8.881784
  C      -2.014314     -9.327308      8.988924
  C      -2.799885     -8.873375      7.746483
  N      -3.275633     -7.498203      7.724269
  C      -4.378646     -7.226525      8.648002
  C      -4.565030     -5.711723      8.804684
  C      -4.190227     -4.985967      7.515277
  C      -2.701924     -5.174131      7.099538
  C      -1.861299     -3.950728      7.549842
  C      -1.924211     -3.521640      9.026600
  C      -0.822520     -2.451112      9.147514
  C       0.222799     -2.799182      8.049746
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  C      -2.233808     -6.481597      7.789577
  H      -1.259127      0.018449     -3.902556
  H      -2.644847     -1.067517     -4.141094
  H      -1.080055     -1.726632     -3.622598
  H      -2.844079      0.178584     -1.951750
  H      -1.280554     -0.463220     -1.438957
  H      -3.746113     -2.169957     -2.127339
  H      -2.179724     -2.803422     -1.596475
  H      -4.116587      0.076013      0.029085
  H      -5.209197     -1.174892     -0.622949
  H      -5.783841     -0.482183      1.742379
  H      -5.418777     -2.212118      1.599490
  H      -3.476883     -0.044673      2.554699
  H      -4.249407     -1.256630      3.593999
  H      -1.942693     -1.994798      4.283009
  H      -1.131772      0.246290      2.412935
  H      -1.620809      0.316477      4.112261
  H       1.010020      0.540098      3.555568
  H       0.547081     -0.613369      4.826030
  H       1.016684     -1.270587      1.865058
  H       1.876764     -1.988718      3.240650
  H      -0.070804     -3.231909      3.934682
  H      -0.333071     -3.253727      2.194838
  H      -1.417823     -2.408089      0.556105
  H      -1.848165     -0.726310      0.856706
  H      -9.456612      1.149959      4.583436
  H     -10.147852      0.493247      3.085054
  H     -11.188448      0.765424      4.499706
  H      -9.988900     -1.024619      5.764815
  H     -10.637552     -1.691431      4.261971
  H      -7.736641     -0.783183      4.708286
  H      -8.405165     -1.324433      3.151839
  H      -9.261288     -3.086987      6.352296
  H      -7.654875     -2.339577      6.532601
  H      -6.543237     -4.389855      6.508661
  H      -8.086173     -4.954313      7.148756
  H      -7.383579     -6.432093      5.289713
  H      -8.788439     -5.501817      4.757958
  H      -7.441122     -6.471431      2.523850
  H      -9.675798     -5.773899      2.617657
  H      -9.233617     -4.068906      2.792613
  H      -9.144120     -5.739586      0.213970
  H      -9.975865     -4.188134      0.456918
  H      -7.808391     -3.027527      0.740303
  H      -7.522632     -4.075889     -0.661202
  H      -5.868783     -4.246391      1.532472
  H      -6.350853     -5.704659      0.670931
  H      -6.103625     -2.912207      4.425547
  H      -6.976145     -2.900485      2.891839
  H      -2.460590    -11.451826      8.787059
  H      -1.016029    -11.112742      9.764329
  H      -0.952066    -10.952394      7.996111
  H      -2.628714     -9.185204      9.892485
  H      -1.126311     -8.685640      9.110619
  H      -2.162587     -9.024674      6.855832
  H      -3.677821     -9.531515      7.617770
  H      -4.213471     -7.679781      9.649198
  H      -5.293340     -7.688598      8.235421
  H      -3.952565     -5.341653      9.640304
  H      -5.611072     -5.495380      9.069707
  H      -4.802623     -5.390157      6.697178
  H      -4.422880     -3.915139      7.587018
  H      -2.261795     -3.112667      6.949797
  H      -1.692115     -4.376950      9.683025
  H      -2.912037     -3.141261      9.322882
  H      -1.247654     -1.453306      8.963243
  H      -0.380714     -2.426336     10.153817
  H       1.216697     -3.003569      8.472627
  H       0.342581     -1.953566      7.355916
  H       0.063969     -4.953737      7.730667
  H      -0.084718     -4.013381      6.235096
  H      -1.936378     -6.243932      8.832215
  H      -1.330448     -6.892393      7.324238
  N      -4.001267     -2.750224      5.292289
  H      -4.609740     -2.174515      5.886047
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5661799-QIU5/orca E -6291.301007651661
  N      -3.120442     -3.474054      2.531657
  C      -2.958628     -4.439386      1.438608
  C      -2.296438     -5.712014      1.932754
  N      -3.017348     -6.234726      3.102161
  C      -4.239589     -6.988291      2.774575
  C      -5.256889     -6.718997      3.875306
  N      -5.476833     -5.267464      3.980736
  Mo     -3.794587     -4.218656      4.284221
  N      -2.665217     -5.278933      5.618112
  C      -1.542222     -5.951810      4.983485
  C      -2.122892     -6.969033      4.015317
  H      -0.879966     -6.459770      5.697947
  H      -0.889242     -5.248787      4.429837
  H      -2.717387     -7.690498      4.592705
  H      -1.351190     -7.522548      3.447529
  H      -6.184265     -7.270343      3.658300
  H      -4.872841     -7.116860      4.833407
  H      -4.635307     -6.612844      1.821644
  H      -4.022155     -8.066917      2.659982
  H      -2.348661     -4.045284      0.618559
  H      -3.935839     -4.685023      0.984662
  H      -1.271065     -5.477807      2.253199
  H      -2.237773     -6.468977      1.125969
  C      -1.767513     -0.874415     -3.504938
  C      -2.173958     -0.690637     -2.044210
  C      -2.870781     -1.945403     -1.492391
  N      -3.330823     -1.912426     -0.109526
  C      -4.430775     -0.989130      0.137171
  C      -4.978838     -1.205847      1.542396
  C      -3.871732     -1.075500      2.582295
  C      -2.701033     -2.045191      2.311953
  C      -1.534020     -1.738012      3.298063
  C      -1.042538     -0.270324      3.386341
  C       0.442640     -0.383147      3.752012
  C       0.907061     -1.580791      2.916571
  C      -0.247800     -2.586294      3.062893
  C      -2.254397     -1.758873      0.861407
  C     -10.186590      0.434299      4.194254
  C      -9.892961     -0.986027      4.674275
  C      -8.502757     -1.452108      4.247636
  N      -8.235638     -2.852390      4.545193
  C      -8.225050     -3.131534      5.982442
  C      -7.610335     -4.511707      6.262128
  C      -7.735146     -5.420173      5.043102
  C      -6.909247     -4.855599      3.855551
  C      -7.498274     -5.371658      2.503259
  C      -8.984965     -4.995232      2.249606
  C      -9.086117     -4.767460      0.736387
  C      -7.760221     -4.074678      0.407565
  C      -6.736667     -4.852491      1.249237
  C      -7.000726     -3.311005      3.908061
  C      -1.583712    -10.786243      8.888305
  C      -2.012482     -9.324358      8.994345
  C      -2.798470     -8.871909      7.751645
  N      -3.274590     -7.496919      7.728060
  C      -4.377180     -7.224387      8.652039
  C      -4.564031     -5.709453      8.806555
  C      -4.190331     -4.985405      7.515845
  C      -2.702259     -5.173677      7.099208
  C      -1.861807     -3.949220      7.546945
  C      -1.923264     -3.517995      9.023088
  C      -0.824379     -2.444446      9.138679
  C       0.224928     -2.799914      8.047155
  C      -0.346315     -4.021746      7.297645
  C      -2.233178     -6.479737      7.791332
  H      -1.260928      0.017020     -3.901561
  H      -2.646073     -1.069848     -4.139420
  H      -1.080947     -1.727794     -3.620453
  H      -2.845738      0.177774     -1.950816
  H      -1.282130     -0.463475     -1.437566
  H      -3.747534     -2.170882     -2.124889
  H      -2.180982     -2.803978     -1.594196
  H      -4.116328      0.076353      0.031875
  H      -5.209734     -1.173717     -0.620381
  H      -5.783665     -0.481537      1.745297
  H      -5.419821     -2.211576      1.601385
  H      -3.476855     -0.045924      2.558507
  H      -4.249902     -1.258760      3.596408
  H      -1.943042     -1.997924      4.284773
  H      -1.134081      0.245265      2.416687
  H      -1.619654      0.313696      4.117014
  H       1.009795      0.538641      3.554958
  H       0.550059     -0.616088      4.825486
  H       1.012593     -1.271218      1.862947
  H       1.876794     -1.989712      3.235951
  H      -0.069222     -3.232344      3.935899
  H      -0.334510     -3.256209      2.196420
  H      -1.417894     -2.406873      0.557652
  H      -1.849753     -0.725644      0.859063
  H      -9.452350      1.149332      4.596269
  H     -10.144869      0.498464      3.095922
  H     -11.184753      0.767583      4.511684
  H      -9.987319     -1.028287      5.770743
  H     -10.637612     -1.689226      4.266050
  H      -7.735164     -0.786444      4.713918
  H      -8.405025     -1.322340      3.156229
  H      -9.261025     -3.091141      6.352671
  H      -7.652967     -2.347385      6.533351
  H      -6.545966     -4.400117      6.505615
  H      -8.090494     -4.963556      7.142741
  H      -7.389893     -6.436975      5.279683
  H      -8.792096     -5.501615      4.749735
  H      -7.441484     -6.470556      2.516149
  H      -9.675931     -5.771819      2.607400
  H      -9.233147     -4.067463      2.786441
  H      -9.140970     -5.732810      0.204619
  H      -9.971803     -4.181166      0.449618
  H      -7.803802     -3.022968      0.738166
  H      -7.516963     -4.068896     -0.664984
  H      -5.866092     -4.245244      1.530645
  H      -6.348455     -5.701206      0.665557
  H      -6.104937     -2.913848      4.422338
  H      -6.980055     -2.900195      2.890205
  H      -2.457852    -11.449283      8.794342
  H      -1.013209    -11.108718      9.770979
  H      -0.949781    -10.949826      8.002601
  H      -2.626698     -9.181802      9.897956
  H      -1.124734     -8.682194      9.115286
  H      -2.161414     -9.023924      6.860932
  H      -3.676252     -9.530422      7.623808
  H      -4.211141     -7.676129      9.653783
  H      -5.291859     -7.687381      8.240472
  H      -3.951065     -5.337892      9.641166
  H      -5.609967     -5.493081      9.071955
  H      -4.803099     -5.391272      6.698791
  H      -4.423547     -3.914645      7.586241
  H      -2.263316     -3.112050      6.946394
  H      -1.686900     -4.371153      9.680854
  H      -2.911414     -3.139612      9.320836
  H      -1.251620     -1.449503      8.943772
  H      -0.385945     -2.409202     10.146147
  H       1.214738     -3.010603      8.476483
  H       0.354919     -1.955677      7.353543
  H       0.062800     -4.953768      7.723730
  H      -0.086914     -4.010417      6.230335
  H      -1.935640     -6.239832      8.833409
  H      -1.329688     -6.890960      7.326630
  N      -4.004266     -2.753065      5.292251
  H      -4.613993     -2.180287      5.887637
