94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.817912828529
  N      -2.803650      1.032255      5.633869
  Mo     -3.949111      2.563545      4.625113
  N      -5.346031      2.759240      6.322002
  C      -5.044464      3.653011      7.415921
  C      -4.076353      2.974597      8.409719
  N      -2.790551      2.710763      7.811609
  C      -2.200798      1.404197      7.963465
  C      -1.751389      0.835314      6.594758
  C      -1.873026      3.823762      7.772907
  C      -1.455783      4.170681      6.321193
  N      -2.585069      4.036195      5.440093
  H      -0.851838      1.353595      6.249288
  H      -1.519669     -0.232036      6.703628
  H      -1.330656      1.426049      8.634807
  H      -2.944413      0.723713      8.383275
  H      -1.061665      5.194560      6.292426
  H      -0.674070      3.486596      5.977629
  H      -2.360841      4.700687      8.205876
  H      -0.965971      3.611947      8.353353
  H      -5.959566      3.930595      7.961153
  H      -4.587780      4.566001      7.021194
  H      -4.532478      2.032278      8.721170
  H      -3.987097      3.620337      9.296127
  C      -4.259795     -4.151200      7.696958
  C      -5.671384     -3.743874      7.263021
  C      -5.692153     -3.389314      5.804099
  C      -5.847570     -4.377685      4.837068
  C      -5.827595     -4.063876      3.489247
  C      -5.625715     -2.757716      3.084222
  C      -5.442089     -1.758381      4.036072
  C      -5.217885     -0.364292      3.586284
  O      -5.735176      0.063603      2.538182
  N      -4.405782      0.435148      4.310653
  C      -3.450300      0.029241      5.132928
  C      -5.499873     -2.079160      5.390635
  C      -0.606876      8.337296      0.419430
  C      -0.739390      8.372124      1.944799
  C      -2.180652      8.254808      2.347616
  C      -2.994298      9.381681      2.412973
  C      -4.338408      9.271171      2.723428
  C      -4.893817      8.030043      2.980522
  C      -4.088958      6.895919      2.945634
  C      -4.701145      5.558334      3.188417
  O      -5.671696      5.188206      2.508047
  N      -4.169782      4.749570      4.130046
  C      -3.116956      5.072993      4.888494
  C      -2.740348      7.013143      2.619395
  C     -10.747872     -3.408088      6.902167
  C      -9.289977     -3.472061      6.437297
  C      -9.054153     -2.503157      5.314869
  C      -9.408484     -2.837801      4.012133
  C      -9.275047     -1.924594      2.981521
  C      -8.786241     -0.656983      3.238727
  C      -8.398647     -0.315425      4.528463
  C      -7.878416      1.049884      4.792380
  O      -8.318345      2.044662      4.164994
  N      -6.885596      1.136817      5.662075
  C      -6.510740      2.197480      6.353033
  C      -8.536001     -1.239317      5.556983
  H      -3.919247     -5.006135      7.118923
  H      -3.562194     -3.331254      7.541567
  H      -4.255248     -4.417197      8.750546
  H      -6.353042     -4.573929      7.447974
  H      -5.997561     -2.885679      7.852701
  H      -5.997906     -5.400917      5.145772
  H      -5.966436     -4.836945      2.749645
  H      -5.599177     -2.488213      2.038641
  H      -3.165197     -1.019892      5.284000
  H      -5.434937     -1.282421      6.119924
  H       0.437712      8.423516      0.132659
  H      -1.000156      7.402031      0.026166
  H      -1.162132      9.157074     -0.029096
  H      -0.167691      7.547037      2.372857
  H      -0.330071      9.311503      2.318427
  H      -2.570096     10.352973      2.209090
  H      -4.960839     10.151653      2.761983
  H      -5.942930      7.923069      3.214685
  H      -2.746049      6.097481      5.015090
  H      -2.132463      6.119550      2.550215
  H     -11.418315     -3.654163      6.082826
  H     -10.989184     -2.406060      7.250127
  H     -10.913848     -4.110204      7.715005
  H      -9.066132     -4.483714      6.097545
  H      -8.634543     -3.229073      7.273206
  H      -9.799248     -3.822730      3.805178
  H      -9.556646     -2.194448      1.974684
  H      -8.680259      0.076698      2.450752
  H      -7.238551      2.554118      7.110515
  H      -8.245171     -0.949027      6.557170
  N      -2.694421      2.452234      2.907480
  N      -1.878139      2.379817      1.790014
  H      -0.994353      2.828179      1.988934
  H      -2.326594      2.847920      1.014485
  H      -1.718361      1.410557      1.551932
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.850199921513
  N      -2.757347      1.024785      5.683404
  Mo     -3.907994      2.554323      4.674973
  N      -5.296517      2.756937      6.344023
  C      -4.989433      3.652526      7.452950
  C      -4.034512      2.974116      8.459446
  N      -2.740884      2.706937      7.870270
  C      -2.148070      1.400125      8.018449
  C      -1.699927      0.839328      6.644803
  C      -1.819526      3.818720      7.823185
  C      -1.405143      4.153949      6.367508
  N      -2.539367      4.028860      5.485173
  H      -0.797379      1.361249      6.298611
  H      -1.464988     -0.231185      6.749317
  H      -1.273632      1.420606      8.692633
  H      -2.892368      0.713949      8.439091
  H      -1.006384      5.178915      6.330351
  H      -0.621650      3.464265      6.025062
  H      -2.305029      4.703853      8.253453
  H      -0.908956      3.607885      8.408207
  H      -5.910588      3.935105      7.986125
  H      -4.525063      4.567368      7.065598
  H      -4.494189      2.028969      8.772316
  H      -3.953271      3.624374      9.348924
  C      -4.180663     -4.166900      7.787076
  C      -5.599555     -3.742668      7.375262
  C      -5.658047     -3.403164      5.908892
  C      -5.859163     -4.399037      4.948216
  C      -5.880877     -4.089637      3.590402
  C      -5.676097     -2.781446      3.168441
  C      -5.444209     -1.776410      4.112199
  C      -5.220272     -0.380060      3.645308
  O      -5.754409      0.051391      2.614780
  N      -4.379634      0.425496      4.370082
  C      -3.411115      0.014299      5.186241
  C      -5.459971     -2.093860      5.476258
  C      -0.654100      8.304509      0.318760
  C      -0.770231      8.370898      1.850083
  C      -2.207082      8.253135      2.287821
  C      -3.033000      9.379896      2.349641
  C      -4.377901      9.263471      2.691445
  C      -4.922443      8.016982      2.982493
  C      -4.105922      6.883441      2.951360
  C      -4.707823      5.540315      3.224640
  O      -5.683479      5.155180      2.570484
  N      -4.143979      4.738420      4.180077
  C      -3.079150      5.071157      4.930107
  C      -2.757304      7.008007      2.596834
  C     -10.718625     -3.509359      6.746763
  C      -9.277758     -3.517692      6.212259
  C      -9.090551     -2.473754      5.141573
  C      -9.487253     -2.729303      3.824776
  C      -9.389613     -1.746963      2.843166
  C      -8.897026     -0.488034      3.164483
  C      -8.467140     -0.224790      4.466870
  C      -7.930321      1.125568      4.795784
  O      -8.384989      2.149987      4.237029
  N      -6.893282      1.170111      5.646759
  C      -6.490922      2.197297      6.366879
  C      -8.569234     -1.216323      5.445152
  H      -3.860478     -5.041381      7.210607
  H      -3.467179     -3.354295      7.603532
  H      -4.151846     -4.421398      8.852287
  H      -6.297061     -4.561591      7.590081
  H      -5.902663     -2.867909      7.965057
  H      -6.016763     -5.427233      5.270581
  H      -6.059915     -4.870937      2.855057
  H      -5.692108     -2.515267      2.114664
  H      -3.130941     -1.037263      5.340774
  H      -5.361752     -1.291250      6.205629
  H       0.393489      8.391706      0.010070
  H      -1.049272      7.352258     -0.054671
  H      -1.223904      9.116174     -0.145653
  H      -0.182149      7.555262      2.290940
  H      -0.357004      9.324494      2.201997
  H      -2.616911     10.359095      2.118070
  H      -5.010559     10.147647      2.727030
  H      -5.973907      7.907093      3.238799
  H      -2.709442      6.098949      5.050966
  H      -2.136730      6.112916      2.531989
  H     -11.429074     -3.713411      5.938569
  H     -10.961477     -2.529993      7.174093
  H     -10.844159     -4.271052      7.524514
  H      -9.052814     -4.508914      5.797347
  H      -8.583168     -3.322131      7.039004
  H      -9.880982     -3.711748      3.566999
  H      -9.702644     -1.959278      1.822805
  H      -8.816091      0.296525      2.415655
  H      -7.207115      2.564820      7.128572
  H      -8.240721     -0.989007      6.459230
  N      -2.755836      2.445033      2.994955
  N      -1.975089      2.368930      1.840998
  H      -1.061322      2.817983      2.000619
  H      -2.447834      2.846836      1.058099
  H      -1.818077      1.382707      1.583475
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.874902852681
  N      -2.734891      1.026723      5.698406
  Mo     -3.881329      2.559608      4.687491
  N      -5.268218      2.759401      6.318001
  C      -4.974738      3.652496      7.444528
  C      -4.039477      2.972467      8.465571
  N      -2.735313      2.706671      7.893927
  C      -2.140474      1.399833      8.040931
  C      -1.681589      0.847680      6.667438
  C      -1.811994      3.817956      7.854260
  C      -1.387742      4.151565      6.402308
  N      -2.517889      4.035835      5.510367
  H      -0.774904      1.372152      6.329850
  H      -1.445609     -0.225464      6.767350
  H      -1.269827      1.417816      8.724774
  H      -2.888094      0.708659      8.453667
  H      -0.986990      5.177726      6.365827
  H      -0.600061      3.461472      6.063882
  H      -2.300025      4.706058      8.281967
  H      -0.905044      3.606338      8.449914
  H      -5.908006      3.932612      7.958376
  H      -4.505525      4.571066      7.070131
  H      -4.500664      2.022986      8.770876
  H      -3.974866      3.621561      9.360347
  C      -4.155536     -4.180236      7.780360
  C      -5.577677     -3.753511      7.374697
  C      -5.651014     -3.412062      5.906823
  C      -5.867377     -4.404582      4.939315
  C      -5.902564     -4.085725      3.578258
  C      -5.694827     -2.772262      3.158572
  C      -5.446652     -1.771464      4.107716
  C      -5.219025     -0.371850      3.638982
  O      -5.746019      0.069772      2.619908
  N      -4.359208      0.432112      4.379062
  C      -3.389489      0.011845      5.195371
  C      -5.451279     -2.098626      5.474591
  C      -0.635304      8.275259      0.296102
  C      -0.761958      8.363903      1.827744
  C      -2.201210      8.254200      2.268510
  C      -3.031881      9.383754      2.318417
  C      -4.382060      9.268284      2.663476
  C      -4.928190      8.020548      2.968145
  C      -4.107456      6.884853      2.948074
  C      -4.707991      5.539489      3.230246
  O      -5.676860      5.142481      2.587006
  N      -4.125691      4.743134      4.200756
  C      -3.060450      5.083672      4.952926
  C      -2.754708      7.009827      2.593320
  C     -10.690379     -3.528763      6.760399
  C      -9.258954     -3.518424      6.195475
  C      -9.093842     -2.473026      5.118808
  C      -9.507315     -2.730207      3.802548
  C      -9.428248     -1.741919      2.816656
  C      -8.938361     -0.475324      3.132593
  C      -8.491146     -0.210943      4.433544
  C      -7.953662      1.143010      4.759626
  O      -8.414853      2.163814      4.214864
  N      -6.890624      1.186230      5.607909
  C      -6.486488      2.197158      6.332268
  C      -8.574334     -1.207652      5.414694
  H      -3.835745     -5.059175      7.201969
  H      -3.437518     -3.366034      7.590991
  H      -4.116057     -4.435519      8.849604
  H      -6.279788     -4.571637      7.596697
  H      -5.877020     -2.875771      7.968486
  H      -6.027661     -5.438130      5.258970
  H      -6.095006     -4.865930      2.838858
  H      -5.723586     -2.500589      2.102575
  H      -3.114373     -1.041570      5.350520
  H      -5.342125     -1.300701      6.212405
  H       0.417284      8.356665     -0.012950
  H      -1.031264      7.314701     -0.068997
  H      -1.202810      9.082917     -0.187714
  H      -0.174415      7.552232      2.285193
  H      -0.346370      9.323474      2.171303
  H      -2.615290     10.365097      2.075457
  H      -5.017062     10.156295      2.689786
  H      -5.983613      7.913424      3.224713
  H      -2.694061      6.113848      5.074735
  H      -2.128125      6.113298      2.538169
  H     -11.419254     -3.741960      5.965099
  H     -10.939836     -2.549685      7.195269
  H     -10.795652     -4.294370      7.543738
  H      -9.028031     -4.510804      5.776501
  H      -8.548140     -3.316466      7.011620
  H      -9.899603     -3.719460      3.548649
  H      -9.754580     -1.958141      1.796941
  H      -8.871869      0.311813      2.380979
  H      -7.192743      2.578142      7.095542
  H      -8.231786     -0.980809      6.428551
  N      -2.827404      2.463260      3.095108
  N      -2.077391      2.390548      1.919578
  H      -1.147652      2.837206      2.048337
  H      -2.563694      2.875024      1.135980
  H      -1.920714      1.399315      1.644397
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.888036091494
  N      -2.711888      1.020989      5.717083
  Mo     -3.852079      2.557463      4.702121
  N      -5.243759      2.759320      6.294473
  C      -4.966144      3.646522      7.436305
  C      -4.049700      2.965903      8.470144
  N      -2.734542      2.704371      7.918042
  C      -2.136677      1.397837      8.065033
  C      -1.664204      0.851244      6.694663
  C      -1.812566      3.818730      7.883447
  C      -1.375536      4.151932      6.435561
  N      -2.499033      4.042251      5.533372
  H      -0.754853      1.377756      6.366037
  H      -1.425026     -0.222073      6.792542
  H      -1.272272      1.414713      8.758649
  H      -2.886551      0.702866      8.469315
  H      -0.974162      5.178705      6.399136
  H      -0.583048      3.463455      6.103624
  H      -2.305661      4.707330      8.306524
  H      -0.910835      3.610521      8.490162
  H      -5.911480      3.924867      7.929303
  H      -4.492524      4.568573      7.076111
  H      -4.510086      2.012807      8.767608
  H      -4.002562      3.612940      9.368766
  C      -4.114689     -4.197290      7.781938
  C      -5.537202     -3.760655      7.389762
  C      -5.629216     -3.417157      5.923098
  C      -5.869716     -4.404716      4.954623
  C      -5.925976     -4.079755      3.594695
  C      -5.714903     -2.765684      3.175417
  C      -5.440959     -1.770172      4.124136
  C      -5.211278     -0.371306      3.649433
  O      -5.734921      0.079245      2.638725
  N      -4.336314      0.429269      4.396855
  C      -3.366586      0.003281      5.210407
  C      -5.425579     -2.103306      5.490214
  C      -0.632723      8.220339      0.278354
  C      -0.764364      8.336971      1.807413
  C      -2.203140      8.236251      2.252157
  C      -3.036335      9.365769      2.287971
  C      -4.387314      9.252507      2.636421
  C      -4.933310      8.007434      2.956436
  C      -4.110454      6.872028      2.949448
  C      -4.708416      5.526363      3.241086
  O      -5.673484      5.113948      2.609708
  N      -4.108338      4.740746      4.221080
  C      -3.044755      5.090637      4.971747
  C      -2.757218      6.996089      2.595064
  C     -10.625493     -3.550329      6.737342
  C      -9.211619     -3.506987      6.132315
  C      -9.085033     -2.445100      5.066347
  C      -9.523786     -2.687740      3.754647
  C      -9.476584     -1.683094      2.781178
  C      -8.995278     -0.414029      3.104775
  C      -8.522219     -0.163726      4.400116
  C      -7.988373      1.190785      4.733944
  O      -8.458935      2.214426      4.218285
  N      -6.895369      1.220257      5.564318
  C      -6.482411      2.205615      6.300959
  C      -8.572881     -1.176506      5.367888
  H      -3.803987     -5.079713      7.201481
  H      -3.391052     -3.388510      7.584477
  H      -4.062484     -4.452954      8.851700
  H      -6.245442     -4.572157      7.621656
  H      -5.825538     -2.880788      7.987629
  H      -6.034781     -5.438943      5.273218
  H      -6.139792     -4.856735      2.856424
  H      -5.765779     -2.490458      2.120417
  H      -3.097771     -1.051460      5.368140
  H      -5.299228     -1.310841      6.232219
  H       0.420940      8.294834     -0.032654
  H      -1.029347      7.252806     -0.071781
  H      -1.198217      9.019304     -0.224589
  H      -0.177146      7.533584      2.282104
  H      -0.346515      9.301353      2.137601
  H      -2.621007     10.345489      2.032106
  H      -5.022632     10.141644      2.652035
  H      -5.989883      7.903864      3.212862
  H      -2.683345      6.122977      5.092531
  H      -2.126161      6.100838      2.551804
  H     -11.375738     -3.764298      5.960541
  H     -10.881001     -2.581894      7.194939
  H     -10.699037     -4.329294      7.512748
  H      -8.974012     -4.490690      5.693942
  H      -8.480064     -3.307778      6.932093
  H      -9.909509     -3.679101      3.494399
  H      -9.822004     -1.890594      1.764974
  H      -8.953608      0.384415      2.362434
  H      -7.175766      2.606624      7.066165
  H      -8.208754     -0.963019      6.378088
  N      -2.903866      2.471308      3.187479
  N      -2.203583      2.399844      1.985564
  H      -1.264018      2.840890      2.073360
  H      -2.712539      2.888015      1.215207
  H      -2.055828      1.408498      1.697376
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.894487699646
  N      -2.675271      1.006616      5.742989
  Mo     -3.802356      2.544859      4.716513
  N      -5.229112      2.753700      6.266202
  C      -4.970777      3.629988      7.422183
  C      -4.074094      2.948510      8.470337
  N      -2.742928      2.695073      7.950118
  C      -2.142287      1.389009      8.099476
  C      -1.642576      0.847173      6.737568
  C      -1.828132      3.817457      7.921739
  C      -1.364434      4.150609      6.481382
  N      -2.471317      4.043100      5.559444
  H      -0.730055      1.377286      6.425277
  H      -1.397493     -0.224691      6.837391
  H      -1.291508      1.403772      8.809699
  H      -2.897155      0.690881      8.488053
  H      -0.962150      5.177176      6.448757
  H      -0.564467      3.464303      6.164702
  H      -2.334318      4.703848      8.333203
  H      -0.936665      3.620406      8.546815
  H      -5.927836      3.907609      7.892774
  H      -4.492013      4.556286      7.080146
  H      -4.534131      1.992178      8.756534
  H      -4.049641      3.591851      9.372526
  C      -4.080575     -4.219304      7.785578
  C      -5.501541     -3.769226      7.408529
  C      -5.608473     -3.420405      5.944888
  C      -5.880298     -4.399721      4.977697
  C      -5.957550     -4.068582      3.621841
  C      -5.733111     -2.757590      3.203972
  C      -5.423145     -1.771413      4.150268
  C      -5.178701     -0.377359      3.671795
  O      -5.690800      0.078250      2.656823
  N      -4.297348      0.415831      4.420465
  C      -3.327467     -0.011848      5.231388
  C      -5.391635     -2.109049      5.513435
  C      -0.639009      8.184197      0.280359
  C      -0.776215      8.334153      1.804734
  C      -2.212907      8.226118      2.251544
  C      -3.058085      9.345778      2.268633
  C      -4.406910      9.223008      2.616656
  C      -4.940413      7.977685      2.951210
  C      -4.106199      6.851710      2.961746
  C      -4.692418      5.502662      3.259476
  O      -5.656132      5.074679      2.635404
  N      -4.077952      4.727984      4.238556
  C      -3.017282      5.087119      4.988136
  C      -2.753732      6.986512      2.613613
  C     -10.547903     -3.541289      6.729727
  C      -9.156837     -3.476368      6.078886
  C      -9.072459     -2.404776      5.019805
  C      -9.545887     -2.639962      3.720142
  C      -9.536738     -1.626978      2.756132
  C      -9.061637     -0.356119      3.077634
  C      -8.551731     -0.113233      4.359206
  C      -8.017814      1.242322      4.688795
  O      -8.505870      2.269533      4.200518
  N      -6.896488      1.262423      5.483332
  C      -6.479768      2.223563      6.244580
  C      -8.562173     -1.135296      5.316661
  H      -3.782532     -5.102951      7.201571
  H      -3.351479     -3.418013      7.581800
  H      -4.018413     -4.476955      8.853466
  H      -6.216623     -4.571612      7.648749
  H      -5.776660     -2.889429      8.011891
  H      -6.058109     -5.431164      5.295192
  H      -6.200344     -4.838325      2.886231
  H      -5.807974     -2.476728      2.152489
  H      -3.066720     -1.067527      5.394905
  H      -5.242948     -1.323169      6.257291
  H       0.413315      8.263927     -0.030892
  H      -1.023436      7.205383     -0.049030
  H      -1.212202      8.963493     -0.242947
  H      -0.179428      7.551142      2.300086
  H      -0.368392      9.308516      2.116004
  H      -2.653433     10.325487      1.999899
  H      -5.050413     10.105307      2.619213
  H      -5.996553      7.867098      3.203277
  H      -2.662777      6.121757      5.108444
  H      -2.110638      6.100047      2.588537
  H     -11.321776     -3.756432      5.977695
  H     -10.799782     -2.581084      7.204878
  H     -10.588081     -4.327523      7.499087
  H      -8.920302     -4.453230      5.626388
  H      -8.400640     -3.279817      6.855078
  H      -9.928119     -3.632185      3.461943
  H      -9.908509     -1.829923      1.749192
  H      -9.050646      0.448996      2.342051
  H      -7.174695      2.642390      6.999482
  H      -8.167602     -0.929625      6.316031
  N      -2.930197      2.461451      3.180229
  N      -2.300463      2.386686      1.940661
  H      -1.355479      2.818349      1.974738
  H      -2.846189      2.877500      1.200792
  H      -2.176693      1.396642      1.644598
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.900459068944
  N      -2.640312      0.997051      5.760256
  Mo     -3.749310      2.541097      4.725809
  N      -5.216881      2.748822      6.228228
  C      -4.982399      3.613587      7.398000
  C      -4.108357      2.928864      8.460119
  N      -2.761702      2.682792      7.975788
  C      -2.159358      1.377678      8.125907
  C      -1.626721      0.844177      6.774343
  C      -1.854089      3.810606      7.963117
  C      -1.359791      4.150390      6.535492
  N      -2.447319      4.049340      5.591460
  H      -0.710108      1.377974      6.483163
  H      -1.376588     -0.226555      6.875102
  H      -1.325428      1.388719      8.855534
  H      -2.920502      0.675869      8.494181
  H      -0.956874      5.176958      6.514571
  H      -0.551578      3.468559      6.232702
  H      -2.374133      4.692561      8.365754
  H      -0.975564      3.620246      8.607797
  H      -5.951196      3.889233      7.845044
  H      -4.498762      4.545375      7.076857
  H      -4.568846      1.969027      8.732001
  H      -4.107949      3.566445      9.366625
  C      -4.077186     -4.233382      7.758198
  C      -5.495277     -3.783473      7.376545
  C      -5.596194     -3.421402      5.916482
  C      -5.872672     -4.389221      4.940742
  C      -5.949623     -4.045077      3.589887
  C      -5.715496     -2.733467      3.184715
  C      -5.395435     -1.759353      4.139057
  C      -5.132796     -0.368217      3.667551
  O      -5.622823      0.095787      2.643275
  N      -4.251997      0.411472      4.426931
  C      -3.287716     -0.020059      5.238229
  C      -5.370230     -2.108217      5.497826
  C      -0.638092      8.159313      0.295081
  C      -0.780760      8.342645      1.813643
  C      -2.215727      8.227775      2.260676
  C      -3.072435      9.337174      2.258938
  C      -4.419368      9.204727      2.604599
  C      -4.940602      7.959273      2.951969
  C      -4.095041      6.843263      2.980671
  C      -4.668439      5.490811      3.282860
  O      -5.628225      5.046834      2.660844
  N      -4.044615      4.726471      4.260026
  C      -2.992923      5.091510      5.017024
  C      -2.743467      6.988855      2.639613
  C     -10.532001     -3.472966      6.792539
  C      -9.148096     -3.432495      6.128331
  C      -9.063753     -2.387824      5.044311
  C      -9.548182     -2.650548      3.755390
  C      -9.544425     -1.660509      2.770243
  C      -9.066745     -0.384225      3.059925
  C      -8.542388     -0.114791      4.329123
  C      -8.007033      1.248297      4.624539
  O      -8.503729      2.267390      4.129508
  N      -6.869614      1.279955      5.394343
  C      -6.471514      2.232391      6.172596
  C      -8.543336     -1.115986      5.306780
  H      -3.772543     -5.111202      7.170218
  H      -3.348591     -3.430145      7.564575
  H      -4.019683     -4.498646      8.823473
  H      -6.212308     -4.585671      7.608918
  H      -5.776106     -2.910357      7.986289
  H      -6.058272     -5.421184      5.248396
  H      -6.199792     -4.805623      2.848550
  H      -5.793707     -2.442161      2.137024
  H      -3.035373     -1.077331      5.403650
  H      -5.217932     -1.332409      6.250464
  H       0.412829      8.243444     -0.016296
  H      -1.011119      7.169902     -0.012858
  H      -1.218275      8.918634     -0.248055
  H      -0.175313      7.580228      2.329257
  H      -0.382423      9.326101      2.106256
  H      -2.678083     10.316642      1.978225
  H      -5.071050     10.079846      2.593859
  H      -5.996474      7.841171      3.198399
  H      -2.645794      6.127642      5.144085
  H      -2.088808      6.111641      2.631240
  H     -11.314553     -3.700369      6.054287
  H     -10.774517     -2.501390      7.247357
  H     -10.570712     -4.240124      7.579701
  H      -8.919029     -4.421011      5.699799
  H      -8.383063     -3.226558      6.891785
  H      -9.936053     -3.645873      3.523094
  H      -9.925773     -1.885341      1.772455
  H      -9.064194      0.404952      2.307621
  H      -7.178400      2.664400      6.908719
  H      -8.138131     -0.891253      6.296729
  N      -2.941638      2.466302      3.149033
  N      -2.396858      2.386990      1.869092
  H      -1.450362      2.809166      1.842360
  H      -2.984396      2.880802      1.167739
  H      -2.300639      1.397730      1.568709
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.905795008444
  N      -2.607105      0.990363      5.783633
  Mo     -3.703397      2.538952      4.748023
  N      -5.200555      2.746522      6.210496
  C      -4.981515      3.598118      7.392841
  C      -4.124519      2.907939      8.462237
  N      -2.767811      2.670430      8.004391
  C      -2.162493      1.367930      8.153495
  C      -1.606080      0.842829      6.810105
  C      -1.867916      3.802815      8.003801
  C      -1.352388      4.149154      6.586894
  N      -2.426204      4.054162      5.627607
  H      -0.688327      1.380953      6.532594
  H      -1.349100     -0.226145      6.912059
  H      -1.340977      1.377127      8.896865
  H      -2.926793      0.662037      8.506837
  H      -0.948152      5.175419      6.577218
  H      -0.538988      3.470805      6.292278
  H      -2.399226      4.680392      8.400876
  H      -0.998488      3.618009      8.662099
  H      -5.957340      3.872682      7.824973
  H      -4.494184      4.534562      7.089967
  H      -4.583959      1.944240      8.721482
  H      -4.142046      3.538866      9.373144
  C      -4.064363     -4.237455      7.753233
  C      -5.482038     -3.785202      7.377617
  C      -5.587382     -3.414645      5.920535
  C      -5.877317     -4.374699      4.941841
  C      -5.958078     -4.023295      3.593599
  C      -5.711806     -2.712935      3.193981
  C      -5.377578     -1.746452      4.151505
  C      -5.095513     -0.359770      3.682460
  O      -5.566271      0.109132      2.649704
  N      -4.214533      0.407234      4.449725
  C      -3.253182     -0.026560      5.257735
  C      -5.352063     -2.101317      5.507735
  C      -0.652349      8.101433      0.296858
  C      -0.792381      8.329321      1.808285
  C      -2.225079      8.216228      2.260443
  C      -3.089901      9.318416      2.236951
  C      -4.435457      9.182199      2.585028
  C      -4.947537      7.939502      2.953114
  C      -4.093305      6.831128      3.003121
  C      -4.653671      5.477785      3.318668
  O      -5.611934      5.017981      2.703400
  N      -4.018365      4.726364      4.293598
  C      -2.973185      5.095981      5.053985
  C      -2.742824      6.981396      2.663508
  C     -10.486088     -3.439508      6.788477
  C      -9.112394     -3.403434      6.106093
  C      -9.040532     -2.362064      5.018993
  C      -9.544547     -2.626851      3.738365
  C      -9.557584     -1.638372      2.752725
  C      -9.078142     -0.361383      3.034196
  C      -8.532409     -0.090340      4.293714
  C      -7.999143      1.275486      4.580230
  O      -8.509765      2.292761      4.097937
  N      -6.840922      1.310300      5.318322
  C      -6.460490      2.247883      6.120189
  C      -8.514395     -1.090979      5.271130
  H      -3.760433     -5.112018      7.160805
  H      -3.335832     -3.434389      7.561770
  H      -4.003808     -4.507786      8.816504
  H      -6.199778     -4.586361      7.609528
  H      -5.761564     -2.916097      7.993572
  H      -6.070522     -5.405958      5.245348
  H      -6.219058     -4.777773      2.850468
  H      -5.792148     -2.416138      2.148435
  H      -3.007390     -1.085373      5.423663
  H      -5.189471     -1.332503      6.265025
  H       0.396471      8.182787     -0.020330
  H      -1.020187      7.101002      0.020091
  H      -1.238866      8.839231     -0.268009
  H      -0.179755      7.588187      2.345671
  H      -0.398679      9.322184      2.073286
  H      -2.703300     10.294940      1.937745
  H      -5.092958     10.052071      2.558518
  H      -6.002943      7.817855      3.198131
  H      -2.630330      6.132969      5.185759
  H      -2.079888      6.111065      2.673215
  H     -11.279303     -3.667200      6.062422
  H     -10.721511     -2.467012      7.244056
  H     -10.515837     -4.204302      7.577543
  H      -8.888607     -4.393648      5.678928
  H      -8.336267     -3.199144      6.858356
  H      -9.935765     -3.621989      3.513620
  H      -9.954693     -1.865050      1.761976
  H      -9.091703      0.427834      2.282244
  H      -7.179702      2.689930      6.837233
  H      -8.092849     -0.866524      6.253878
  N      -2.968407      2.470504      3.132668
  N      -2.533056      2.377766      1.811344
  H      -1.588269      2.787392      1.708414
  H      -3.169236      2.874515      1.157996
  H      -2.473124      1.386092      1.514222
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.910807450027
  N      -2.570110      0.990502      5.797496
  Mo     -3.655320      2.544051      4.763547
  N      -5.183683      2.741440      6.184352
  C      -4.986721      3.576922      7.381842
  C      -4.147666      2.878871      8.458792
  N      -2.779882      2.654125      8.029491
  C      -2.168911      1.354575      8.175266
  C      -1.584616      0.844352      6.839163
  C      -1.889620      3.792926      8.048481
  C      -1.351144      4.151690      6.644610
  N      -2.408967      4.062649      5.667233
  H      -0.666398      1.390248      6.579500
  H      -1.319066     -0.222862      6.939300
  H      -1.361830      1.361003      8.934624
  H      -2.935303      0.641063      8.508712
  H      -0.947930      5.178502      6.651585
  H      -0.530867      3.478934      6.356992
  H      -2.434752      4.663986      8.441581
  H      -1.030333      3.612661      8.721544
  H      -5.970958      3.844854      7.799082
  H      -4.498715      4.520232      7.101015
  H      -4.605106      1.909472      8.700029
  H      -4.187677      3.499760      9.376177
  C      -4.062710     -4.237537      7.726597
  C      -5.477761     -3.784962      7.343082
  C      -5.573203     -3.406384      5.887558
  C      -5.866255     -4.358940      4.902521
  C      -5.941470     -3.998920      3.555859
  C      -5.682959     -2.688453      3.164596
  C      -5.341894     -1.730132      4.128688
  C      -5.038173     -0.346101      3.667530
  O      -5.480298      0.127050      2.623023
  N      -4.166066      0.408944      4.453423
  C      -3.209805     -0.026938      5.261790
  C      -5.326193     -2.092271      5.483001
  C      -0.657564      8.045045      0.308278
  C      -0.796381      8.322501      1.811098
  C      -2.228397      8.213823      2.265656
  C      -3.100823      9.309185      2.217308
  C      -4.446954      9.169950      2.564098
  C      -4.952021      7.930297      2.952047
  C      -4.089486      6.829466      3.026603
  C      -4.636485      5.474384      3.352851
  O      -5.589630      4.999780      2.738800
  N      -3.992748      4.734203      4.327327
  C      -2.957543      5.106746      5.097805
  C      -2.738286      6.983705      2.692437
  C     -10.485115     -3.367584      6.837405
  C      -9.112127     -3.362472      6.153584
  C      -9.030988     -2.348224      5.041930
  C      -9.539548     -2.639269      3.768601
  C      -9.549414     -1.673382      2.760630
  C      -9.065045     -0.392114      3.013229
  C      -8.511959     -0.096364      4.264158
  C      -7.975580      1.274540      4.519830
  O      -8.496644      2.283124      4.032220
  N      -6.800177      1.323390      5.233319
  C      -6.446396      2.254846      6.052866
  C      -8.493279     -1.076039      5.262962
  H      -3.752755     -5.108852      7.132402
  H      -3.333317     -3.432964      7.544259
  H      -4.009328     -4.512839      8.789003
  H      -6.197760     -4.586531      7.566832
  H      -5.762801     -2.919664      7.962216
  H      -6.068578     -5.390277      5.199855
  H      -6.207505     -4.747007      2.808022
  H      -5.760526     -2.384322      2.120942
  H      -2.966246     -1.087043      5.423698
  H      -5.160722     -1.330194      6.246563
  H       0.390142      8.120504     -0.014117
  H      -1.021876      7.033814      0.066717
  H      -1.248998      8.760014     -0.280470
  H      -0.178624      7.603302      2.372100
  H      -0.406983      9.324825      2.045346
  H      -2.720409     10.282361      1.899682
  H      -5.110163     10.034781      2.519200
  H      -6.008123      7.805177      3.192462
  H      -2.620615      6.144421      5.240174
  H      -2.068142      6.119442      2.721865
  H     -11.281894     -3.604040      6.117995
  H     -10.710350     -2.382182      7.269918
  H     -10.522322     -4.113074      7.644468
  H      -8.897754     -4.365179      5.751306
  H      -8.332386     -3.150075      6.899986
  H      -9.937818     -3.636711      3.567662
  H      -9.950682     -1.920409      1.776411
  H      -9.080182      0.381290      2.244934
  H      -7.184147      2.702970      6.745727
  H      -8.066401     -0.833462      6.239049
  N      -2.986077      2.488991      3.121745
  N      -2.668967      2.381588      1.767090
  H      -1.731975      2.779885      1.583823
  H      -3.353777      2.881074      1.167046
  H      -2.645845      1.386027      1.477977
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.915707947258
  N      -2.535888      0.993838      5.822462
  Mo     -3.618402      2.550485      4.795897
  N      -5.164918      2.740525      6.187805
  C      -4.981119      3.557494      7.399342
  C      -4.150541      2.851026      8.477027
  N      -2.775611      2.640521      8.064206
  C      -2.157002      1.344184      8.204389
  C      -1.557014      0.847751      6.870927
  C      -1.894727      3.786422      8.094556
  C      -1.344365      4.155384      6.698296
  N      -2.393795      4.069957      5.711010
  H      -0.641134      1.401563      6.620165
  H      -1.282128     -0.217376      6.968096
  H      -1.357928      1.349209      8.972457
  H      -2.921845      0.622979      8.525126
  H      -0.941957      5.182389      6.717228
  H      -0.520347      3.486607      6.412454
  H      -2.450317      4.651675      8.486284
  H      -1.040274      3.611349      8.775417
  H      -5.969938      3.817848      7.810988
  H      -4.494871      4.507223      7.136844
  H      -4.603775      1.875933      8.702976
  H      -4.206522      3.461635      9.400749
  C      -4.046720     -4.229542      7.731663
  C      -5.462988     -3.776320      7.352998
  C      -5.562295     -3.394232      5.898671
  C      -5.868221     -4.342411      4.913273
  C      -5.945578     -3.979002      3.566942
  C      -5.674579     -2.670565      3.176870
  C      -5.320815     -1.716718      4.141593
  C      -4.997030     -0.336251      3.683352
  O      -5.415018      0.136982      2.627762
  N      -4.131256      0.410558      4.480828
  C      -3.173640     -0.025325      5.284745
  C      -5.305589     -2.081307      5.495440
  C      -0.688170      7.943255      0.295609
  C      -0.811086      8.284451      1.786894
  C      -2.239754      8.191925      2.255077
  C      -3.114408      9.284096      2.180934
  C      -4.459747      9.150967      2.536222
  C      -4.961801      7.919789      2.954723
  C      -4.096075      6.823216      3.054787
  C      -4.632646      5.470191      3.401690
  O      -5.585294      4.982384      2.795145
  N      -3.977214      4.742192      4.374441
  C      -2.945943      5.116883      5.147517
  C      -2.745235      6.972442      2.716629
  C     -10.433829     -3.350462      6.795032
  C      -9.068603     -3.339836      6.095764
  C      -9.002047     -2.316784      4.991165
  C      -9.528228     -2.597873      3.722332
  C      -9.554884     -1.622993      2.722786
  C      -9.070358     -0.342486      2.980423
  C      -8.498889     -0.057132      4.225913
  C      -7.963708      1.312779      4.487333
  O      -8.499906      2.323458      4.022299
  N      -6.766786      1.359508      5.169563
  C      -6.431265      2.272450      6.017170
  C      -8.461950     -1.046067      5.215463
  H      -3.738068     -5.099423      7.134569
  H      -3.317787     -3.424424      7.549303
  H      -3.990687     -4.507216      8.793428
  H      -6.182450     -4.578285      7.577135
  H      -5.746637     -2.912885      7.975568
  H      -6.078262     -5.372528      5.209771
  H      -6.221497     -4.723287      2.818809
  H      -5.752109     -2.363644      2.134003
  H      -2.929649     -1.086162      5.441919
  H      -5.130132     -1.322868      6.260419
  H       0.356083      8.002834     -0.041318
  H      -1.057317      6.922788      0.103012
  H      -1.285585      8.632995     -0.316875
  H      -0.188123      7.588538      2.371081
  H      -0.419091      9.294994      1.977461
  H      -2.737388     10.249382      1.836118
  H      -5.124702     10.013319      2.471913
  H      -6.017639      7.797577      3.198074
  H      -2.611644      6.154690      5.295953
  H      -2.073136      6.110697      2.766111
  H     -11.238667     -3.581870      6.082902
  H     -10.654482     -2.368260      7.237208
  H     -10.461541     -4.102038      7.596920
  H      -8.857739     -4.339694      5.684088
  H      -8.280244     -3.132759      6.834875
  H      -9.927574     -3.594333      3.518433
  H      -9.969560     -1.862270      1.742174
  H      -9.100355      0.438486      2.220165
  H      -7.185023      2.724389      6.688736
  H      -8.019690     -0.812599      6.186991
  N      -3.022562      2.502180      3.124481
  N      -2.847778      2.367674      1.745295
  H      -1.927957      2.748456      1.464521
  H      -3.583381      2.869229      1.210553
  H      -2.870511      1.365963      1.477469
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.921721399956
  N      -2.500012      0.987315      5.843994
  Mo     -3.563553      2.547040      4.814221
  N      -5.140691      2.737279      6.158591
  C      -4.984843      3.544612      7.378217
  C      -4.176828      2.833497      8.468614
  N      -2.792499      2.630852      8.087922
  C      -2.170185      1.336295      8.232488
  C      -1.541024      0.844489      6.912053
  C      -1.923279      3.784420      8.134839
  C      -1.350127      4.164803      6.752292
  N      -2.380956      4.079043      5.745333
  H      -0.623514      1.402143      6.678916
  H      -1.260398     -0.218825      7.014038
  H      -1.387650      1.340318      9.017419
  H      -2.938182      0.611488      8.535540
  H      -0.952297      5.193214      6.785661
  H      -0.517146      3.502930      6.476797
  H      -2.494620      4.643130      8.518957
  H      -1.080105      3.617027      8.831768
  H      -5.983007      3.801461      7.769873
  H      -4.497142      4.498197      7.134161
  H      -4.629196      1.855175      8.679759
  H      -4.256912      3.438141      9.394200
  C      -4.048419     -4.243909      7.670451
  C      -5.462471     -3.786278      7.288083
  C      -5.552675     -3.391398      5.836529
  C      -5.865043     -4.327620      4.841088
  C      -5.934089     -3.950971      3.497496
  C      -5.644805     -2.642600      3.120569
  C      -5.281899     -1.701510      4.095710
  C      -4.928160     -0.324231      3.651943
  O      -5.307623      0.157883      2.582314
  N      -4.077553      0.406237      4.476972
  C      -3.130516     -0.032013      5.292706
  C      -5.279736     -2.077534      5.446423
  C      -0.663426      7.914013      0.345631
  C      -0.815478      8.292885      1.821950
  C      -2.249590      8.188962      2.267687
  C      -3.141952      9.265063      2.160327
  C      -4.490878      9.116415      2.495110
  C      -4.979073      7.884606      2.923882
  C      -4.096025      6.803970      3.057042
  C      -4.610567      5.444722      3.411292
  O      -5.550253      4.933472      2.799945
  N      -3.951746      4.737732      4.393180
  C      -2.936933      5.124056      5.175143
  C      -2.741161      6.969756      2.741525
  C     -10.423735     -3.247176      6.881176
  C      -9.058184     -3.274346      6.181228
  C      -8.983176     -2.289687      5.041831
  C      -9.513083     -2.608820      3.783421
  C      -9.535398     -1.666813      2.752336
  C      -9.045757     -0.380332      2.968519
  C      -8.468293     -0.058945      4.202461
  C      -7.926686      1.315721      4.422651
  O      -8.467902      2.315914      3.945469
  N      -6.715518      1.377066      5.082132
  C      -6.408437      2.286199      5.943024
  C      -8.432100     -1.016676      5.222516
  H      -3.736559     -5.108991      7.067607
  H      -3.317316     -3.437738      7.498904
  H      -3.998275     -4.530346      8.730392
  H      -6.185834     -4.587875      7.501957
  H      -5.748671     -2.927976      7.917372
  H      -6.087886     -5.358018      5.127488
  H      -6.217048     -4.685301      2.741628
  H      -5.716712     -2.324728      2.080386
  H      -2.889809     -1.094277      5.447501
  H      -5.098141     -1.329080      6.220442
  H       0.384258      7.980466      0.025004
  H      -1.011332      6.884890      0.175344
  H      -1.264266      8.576094     -0.294249
  H      -0.188129      7.624197      2.433926
  H      -0.443441      9.312400      1.993098
  H      -2.776332     10.230186      1.806383
  H      -5.168903      9.967206      2.406577
  H      -6.037155      7.749396      3.150148
  H      -2.611946      6.164407      5.326958
  H      -2.053876      6.120863      2.819072
  H     -11.231668     -3.494793      6.177867
  H     -10.634891     -2.247829      7.288925
  H     -10.458860     -3.970593      7.709221
  H      -8.855880     -4.290314      5.805474
  H      -8.266834     -3.051051      6.912475
  H      -9.919265     -3.608939      3.613055
  H      -9.953217     -1.935775      1.780802
  H      -9.075738      0.376786      2.184538
  H      -7.182692      2.751362      6.582917
  H      -7.984793     -0.756175      6.184852
  N      -3.023865      2.501589      3.125159
  N      -3.011044      2.330507      1.723483
  H      -2.112228      2.695858      1.327946
  H      -3.807172      2.825492      1.262271
  H      -3.090829      1.320732      1.484669
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.929531890261
  N      -2.468957      0.982723      5.884928
  Mo     -3.501223      2.552487      4.864411
  N      -5.112010      2.733677      6.153925
  C      -4.998108      3.528988      7.381073
  C      -4.220665      2.806364      8.484625
  N      -2.829199      2.615782      8.138737
  C      -2.203039      1.319788      8.282990
  C      -1.538117      0.836236      6.977847
  C      -1.980767      3.783550      8.215821
  C      -1.383491      4.193581      6.853975
  N      -2.387468      4.104675      5.818720
  H      -0.618888      1.400680      6.771215
  H      -1.252730     -0.226269      7.080680
  H      -1.441782      1.319285      9.087811
  H      -2.975012      0.589774      8.560391
  H      -0.999913      5.226142      6.911864
  H      -0.535146      3.546903      6.589127
  H      -2.576192      4.627686      8.595581
  H      -1.151661      3.624301      8.930687
  H      -6.007529      3.778134      7.747560
  H      -4.509237      4.487685      7.162021
  H      -4.672439      1.823377      8.671900
  H      -4.330524      3.399380      9.413732
  C      -4.065659     -4.271245      7.519769
  C      -5.476177     -3.803377      7.132289
  C      -5.547054     -3.378671      5.688172
  C      -5.857039     -4.288584      4.667475
  C      -5.907438     -3.879553      3.331070
  C      -5.597819     -2.566887      2.987524
  C      -5.234064     -1.653983      3.989495
  C      -4.846916     -0.275153      3.590102
  O      -5.181495      0.236455      2.515235
  N      -4.018998      0.421950      4.460010
  C      -3.087511     -0.029874      5.298540
  C      -5.256072     -2.060144      5.331585
  C      -0.646219      7.824172      0.353659
  C      -0.823883      8.273278      1.807036
  C      -2.262544      8.163230      2.241799
  C      -3.171374      9.218980      2.082871
  C      -4.522752      9.058869      2.405702
  C      -4.997757      7.833774      2.869897
  C      -4.099539      6.773059      3.053722
  C      -4.591686      5.411786      3.432935
  O      -5.508611      4.865393      2.812276
  N      -3.935287      4.737488      4.434774
  C      -2.953902      5.145505      5.232216
  C      -2.740985      6.951996      2.754829
  C     -10.405816     -3.094142      7.017870
  C      -9.034652     -3.178113      6.331145
  C      -8.940810     -2.253864      5.142171
  C      -9.466024     -2.629278      3.897542
  C      -9.473595     -1.738536      2.821010
  C      -8.977267     -0.445723      2.977623
  C      -8.402160     -0.071352      4.197006
  C      -7.851117      1.306404      4.364963
  O      -8.386673      2.295272      3.864391
  N      -6.638953      1.380473      5.017805
  C      -6.370327      2.292044      5.886922
  C      -8.376953     -0.979917      5.261607
  H      -3.748540     -5.124353      6.901955
  H      -3.331272     -3.461742      7.372384
  H      -4.027098     -4.579327      8.574575
  H      -6.205838     -4.605799      7.320998
  H      -5.766774     -2.957181      7.776889
  H      -6.094358     -5.322747      4.927758
  H      -6.191090     -4.592336      2.554928
  H      -5.656297     -2.222753      1.953931
  H      -2.848948     -1.094846      5.440282
  H      -5.074909     -1.332644      6.125777
  H       0.404506      7.893958      0.043615
  H      -0.972628      6.781988      0.231735
  H      -1.250990      8.441749     -0.326015
  H      -0.192184      7.646522      2.457758
  H      -0.470880      9.306458      1.932939
  H      -2.817473     10.178026      1.697927
  H      -5.213073      9.895006      2.277678
  H      -6.057365      7.687624      3.083019
  H      -2.650301      6.191674      5.389569
  H      -2.042159      6.117690      2.871341
  H     -11.211557     -3.366769      6.321751
  H     -10.606106     -2.070807      7.370270
  H     -10.457255     -3.772529      7.883388
  H      -8.842364     -4.215561      6.011675
  H      -8.245564     -2.928083      7.056170
  H      -9.880945     -3.632778      3.774256
  H      -9.888674     -2.051138      1.861584
  H      -8.999445      0.273576      2.158978
  H      -7.167494      2.760615      6.491816
  H      -7.931710     -0.677568      6.212367
  N      -2.968064      2.523408      3.186912
  N      -3.176867      2.302687      1.820788
  H      -2.348503      2.640234      1.289466
  H      -4.024530      2.794846      1.478446
  H      -3.332883      1.286731      1.645442
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.936905539759
  N      -2.410280      0.976246      5.927497
  Mo     -3.438977      2.553955      4.941736
  N      -5.056040      2.719598      6.209951
  C      -4.958431      3.497435      7.446485
  C      -4.179706      2.765027      8.538980
  N      -2.787983      2.596114      8.191062
  C      -2.149029      1.302195      8.323322
  C      -1.480979      0.828641      7.018293
  C      -1.959211      3.780304      8.277775
  C      -1.369640      4.220265      6.921753
  N      -2.369706      4.126819      5.885197
  H      -0.568587      1.403558      6.814545
  H      -1.186487     -0.231737      7.116103
  H      -1.389825      1.302054      9.126770
  H      -2.914037      0.564371      8.595038
  H      -1.000826      5.256792      6.992634
  H      -0.513654      3.587650      6.649963
  H      -2.568695      4.608755      8.666134
  H      -1.129028      3.628406      8.989699
  H      -5.969005      3.733421      7.810223
  H      -4.476549      4.463284      7.245566
  H      -4.621434      1.774537      8.709973
  H      -4.300215      3.343419      9.474571
  C      -4.049633     -4.252873      7.520234
  C      -5.457686     -3.777854      7.131699
  C      -5.522362     -3.351742      5.688199
  C      -5.841359     -4.255535      4.665473
  C      -5.886212     -3.843019      3.330525
  C      -5.561501     -2.534026      2.989529
  C      -5.187730     -1.627477      3.993582
  C      -4.779199     -0.253048      3.606859
  O      -5.087382      0.267924      2.526929
  N      -3.964044      0.430805      4.489058
  C      -3.028147     -0.029025      5.327770
  C      -5.216782     -2.036450      5.334843
  C      -0.702380      7.686500      0.316595
  C      -0.880979      8.215638      1.746802
  C      -2.318068      8.107830      2.194287
  C      -3.238842      9.142735      1.992323
  C      -4.588164      8.976753      2.325722
  C      -5.049205      7.763935      2.840647
  C      -4.138574      6.725162      3.066324
  C      -4.604211      5.366991      3.487901
  O      -5.507834      4.783327      2.878033
  N      -3.930139      4.726604      4.501226
  C      -2.961557      5.159391      5.293315
  C      -2.782452      6.912047      2.760605
  C     -10.406202     -3.051120      6.911660
  C      -9.030628     -3.146775      6.227054
  C      -8.927040     -2.197035      5.053703
  C      -9.454086     -2.535610      3.796070
  C      -9.452026     -1.617596      2.735736
  C      -8.945852     -0.333259      2.922337
  C      -8.368521      0.002920      4.154675
  C      -7.804333      1.369520      4.359245
  O      -8.334253      2.385951      3.888541
  N      -6.578542      1.403116      5.003859
  C      -6.308029      2.290064      5.907251
  C      -8.351545     -0.933564      5.202371
  H      -3.736620     -5.106592      6.901593
  H      -3.311148     -3.446217      7.374719
  H      -4.014895     -4.561740      8.574553
  H      -6.193142     -4.576396      7.318079
  H      -5.743754     -2.931262      7.776616
  H      -6.090567     -5.287296      4.922528
  H      -6.177736     -4.550507      2.552659
  H      -5.616366     -2.187737      1.957254
  H      -2.783668     -1.094075      5.455214
  H      -5.029932     -1.313374      6.129787
  H       0.347894      7.752614     -0.001858
  H      -1.017809      6.631124      0.257473
  H      -1.315178      8.255863     -0.395844
  H      -0.241695      7.632845      2.428208
  H      -0.539199      9.261085      1.814084
  H      -2.897147     10.090483      1.564911
  H      -5.288020      9.797142      2.164002
  H      -6.106666      7.610100      3.059008
  H      -2.678351      6.211636      5.445883
  H      -2.076567      6.091825      2.909101
  H     -11.209563     -3.296493      6.204076
  H     -10.599171     -2.027778      7.282874
  H     -10.468666     -3.746415      7.767142
  H      -8.846553     -4.183024      5.887111
  H      -8.242814     -2.923234      6.962678
  H      -9.877810     -3.531597      3.649891
  H      -9.868269     -1.901675      1.766306
  H      -8.961682      0.407522      2.117407
  H      -7.112486      2.756476      6.497507
  H      -7.903235     -0.660389      6.163920
  N      -2.951569      2.540474      3.230252
  N      -3.411399      2.278543      1.927774
  H      -2.679060      2.568571      1.250163
  H      -4.297329      2.792784      1.739255
  H      -3.654861      1.264892      1.826429
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.945038258152
  N      -2.359312      0.970532      5.906145
  Mo     -3.383449      2.564745      4.963148
  N      -5.015212      2.696743      6.216327
  C      -4.931131      3.453701      7.471163
  C      -4.142945      2.709232      8.550501
  N      -2.743967      2.565445      8.193332
  C      -2.096888      1.273401      8.308407
  C      -1.429686      0.814900      6.995068
  C      -1.925014      3.760538      8.296378
  C      -1.344858      4.236902      6.943135
  N      -2.347539      4.148546      5.907778
  H      -0.520372      1.400637      6.794446
  H      -1.129410     -0.244167      7.083054
  H      -1.335327      1.268430      9.111415
  H      -2.859868      0.528214      8.573846
  H      -0.985359      5.275671      7.032356
  H      -0.484003      3.616048      6.656335
  H      -2.543426      4.573184      8.702456
  H      -1.089892      3.606146      9.002785
  H      -5.946676      3.670332      7.835783
  H      -4.456026      4.429085      7.290961
  H      -4.575832      1.709455      8.700161
  H      -4.271709      3.267757      9.500485
  C      -4.079724     -4.205151      7.549618
  C      -5.475695     -3.717569      7.138421
  C      -5.518418     -3.313454      5.690167
  C      -5.842996     -4.227129      4.681203
  C      -5.866113     -3.834953      3.342315
  C      -5.515482     -2.536925      2.982810
  C      -5.138064     -1.620477      3.973386
  C      -4.707712     -0.257070      3.576248
  O      -4.990979      0.243477      2.477516
  N      -3.912903      0.441836      4.458787
  C      -2.974723     -0.023566      5.292679
  C      -5.187333     -2.009223      5.318931
  C      -0.715863      7.610157      0.360390
  C      -0.917742      8.192677      1.766516
  C      -2.357981      8.084050      2.198380
  C      -3.289947      9.099677      1.961040
  C      -4.642027      8.924192      2.279416
  C      -5.094189      7.718821      2.811859
  C      -4.170551      6.701678      3.071425
  C      -4.610839      5.344280      3.506457
  O      -5.491223      4.732890      2.895870
  N      -3.924561      4.724071      4.526983
  C      -2.962115      5.175201      5.321319
  C      -2.813394      6.900048      2.783059
  C     -10.441114     -2.978664      6.863887
  C      -9.061335     -3.095125      6.211083
  C      -8.927765     -2.172202      5.030711
  C      -9.435198     -2.528440      3.776197
  C      -9.401208     -1.631973      2.708675
  C      -8.883258     -0.350784      2.883756
  C      -8.327711      0.002973      4.114369
  C      -7.753451      1.365559      4.309766
  O      -8.268325      2.373343      3.821828
  N      -6.531915      1.396583      4.965337
  C      -6.262528      2.272087      5.880572
  C      -8.341953     -0.912069      5.169906
  H      -3.772666     -5.071893      6.947650
  H      -3.330510     -3.410175      7.399493
  H      -4.060721     -4.498257      8.607537
  H      -6.222937     -4.503985      7.328309
  H      -5.756511     -2.857953      7.765363
  H      -6.112624     -5.251083      4.951353
  H      -6.161600     -4.549573      2.574644
  H      -5.553417     -2.207558      1.947026
  H      -2.721214     -1.087552      5.405617
  H      -4.998793     -1.276236      6.100877
  H       0.338025      7.674621      0.051216
  H      -1.018514      6.548217      0.341964
  H      -1.326847      8.142877     -0.379432
  H      -0.280871      7.641900      2.473528
  H      -0.591338      9.242761      1.798629
  H      -2.955518     10.039510      1.518051
  H      -5.350948      9.730042      2.090724
  H      -6.152721      7.553920      3.017709
  H      -2.695632      6.231653      5.475776
  H      -2.099960      6.092401      2.958619
  H     -11.233476     -3.232855      6.149323
  H     -10.622587     -1.951777      7.208215
  H     -10.527861     -3.651237      7.725526
  H      -8.888324     -4.134884      5.894374
  H      -8.283342     -2.861061      6.951580
  H      -9.867528     -3.521957      3.637828
  H      -9.800944     -1.929222      1.740679
  H      -8.874870      0.372929      2.071740
  H      -7.078000      2.734284      6.459010
  H      -7.909486     -0.624951      6.128350
  N      -2.928766      2.599583      3.223696
  N      -3.609693      2.346953      2.017811
  H      -2.993082      2.584136      1.226762
  H      -4.485098      2.917986      1.991315
  H      -3.956246      1.344623      1.987795
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.951020616317
  N      -2.353706      0.965662      5.879068
  Mo     -3.363461      2.588296      4.979593
  N      -5.000183      2.703332      6.238895
  C      -4.903922      3.438322      7.513450
  C      -4.098375      2.679094      8.573932
  N      -2.694025      2.545435      8.190125
  C      -2.053423      1.251327      8.287270
  C      -1.411524      0.796832      6.957320
  C      -1.863655      3.737186      8.294247
  C      -1.297919      4.234490      6.934626
  N      -2.316535      4.166274      5.912445
  H      -0.501129      1.382158      6.744941
  H      -1.115230     -0.261651      7.037228
  H      -1.277195      1.235675      9.079818
  H      -2.819238      0.508885      8.561259
  H      -0.928574      5.269134      7.034533
  H      -0.445639      3.609804      6.626004
  H      -2.473250      4.545453      8.722072
  H      -1.017264      3.568364      8.986927
  H      -5.919681      3.647055      7.889044
  H      -4.427195      4.416911      7.344784
  H      -4.529894      1.676026      8.711382
  H      -4.215530      3.221208      9.538215
  C      -4.060117     -4.194622      7.676713
  C      -5.452467     -3.701251      7.263022
  C      -5.502772     -3.315904      5.808580
  C      -5.840321     -4.246463      4.820031
  C      -5.873346     -3.881956      3.474391
  C      -5.520855     -2.593899      3.084917
  C      -5.132097     -1.657777      4.052134
  C      -4.708678     -0.307373      3.612076
  O      -5.009351      0.124403      2.486568
  N      -3.926136      0.450253      4.455339
  C      -2.981462     -0.013792      5.270562
  C      -5.170194     -2.019340      5.408358
  C      -0.733682      7.533905      0.354319
  C      -0.937649      8.163384      1.743135
  C      -2.375464      8.064607      2.178348
  C      -3.310128      9.071282      1.917380
  C      -4.661201      8.900454      2.238604
  C      -5.110359      7.707368      2.795814
  C      -4.182393      6.701063      3.077147
  C      -4.614200      5.351489      3.528197
  O      -5.485528      4.723620      2.929034
  N      -3.916627      4.737585      4.549825
  C      -2.937375      5.192187      5.339649
  C      -2.826862      6.896210      2.787990
  C     -10.385425     -3.055539      6.710408
  C      -9.014632     -3.120555      6.022465
  C      -8.910866     -2.146204      4.882484
  C      -9.435588     -2.450969      3.619694
  C      -9.425453     -1.508564      2.592397
  C      -8.914079     -0.232098      2.815621
  C      -8.342895      0.073093      4.055127
  C      -7.779799      1.433160      4.293374
  O      -8.320136      2.447301      3.842428
  N      -6.543382      1.451295      4.942422
  C      -6.253610      2.295455      5.882656
  C      -8.333381     -0.887183      5.071389
  H      -3.762822     -5.071196      7.085376
  H      -3.308125     -3.409909      7.513974
  H      -4.039417     -4.474299      8.738173
  H      -6.199130     -4.482384      7.466629
  H      -5.726703     -2.832071      7.878238
  H      -6.112086     -5.263572      5.111922
  H      -6.179062     -4.610046      2.723488
  H      -5.568720     -2.287422      2.041736
  H      -2.726693     -1.077621      5.380401
  H      -4.973849     -1.269166      6.172200
  H       0.319947      7.590395      0.041111
  H      -1.033755      6.469072      0.373162
  H      -1.345472      8.040444     -0.402505
  H      -0.300406      7.635617      2.466737
  H      -0.616407      9.215245      1.740416
  H      -2.978246      9.999797      1.452866
  H      -5.372605      9.699394      2.031191
  H      -6.168487      7.542711      3.002620
  H      -2.666531      6.247403      5.491266
  H      -2.112701      6.092554      2.980730
  H     -11.193829     -3.287204      5.998242
  H     -10.570901     -2.051267      7.103881
  H     -10.445706     -3.766792      7.543086
  H      -8.837471     -4.140108      5.655961
  H      -8.221883     -2.908159      6.759119
  H      -9.861832     -3.441301      3.443024
  H      -9.838430     -1.764851      1.615834
  H      -8.926020      0.526766      2.033276
  H      -7.070276      2.752447      6.468755
  H      -7.886778     -0.638981      6.036043
  N      -2.944359      2.675935      3.210463
  N      -3.807199      2.472329      2.112647
  H      -3.317795      2.660293      1.234878
  H      -4.621270      3.118180      2.228783
  H      -4.268782      1.488364      2.171509
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.953334420845
  N      -2.324376      0.958202      5.926419
  Mo     -3.330178      2.582512      5.027252
  N      -4.982885      2.696324      6.249468
  C      -4.900054      3.422912      7.526082
  C      -4.094448      2.669605      8.584121
  N      -2.691314      2.542346      8.214464
  C      -2.042171      1.254269      8.327478
  C      -1.388004      0.792057      7.010730
  C      -1.873625      3.736774      8.330248
  C      -1.298015      4.242582      6.983954
  N      -2.306794      4.170807      5.955399
  H      -0.479179      1.375333      6.800977
  H      -1.089902     -0.266893      7.099870
  H      -1.273767      1.246097      9.125748
  H      -2.805140      0.512575      8.600668
  H      -0.935190      5.278015      7.094609
  H      -0.440229      3.625137      6.678523
  H      -2.494962      4.539062      8.755608
  H      -1.033297      3.573473      9.030681
  H      -5.918752      3.621385      7.896144
  H      -4.434474      4.405457      7.362993
  H      -4.514506      1.663596      8.717224
  H      -4.218792      3.207106      9.546286
  C      -4.071154     -4.222540      7.620055
  C      -5.465876     -3.731413      7.208544
  C      -5.510921     -3.324156      5.759483
  C      -5.853144     -4.235733      4.751403
  C      -5.876034     -3.847434      3.410355
  C      -5.506596     -2.555818      3.046302
  C      -5.115587     -1.640513      4.034932
  C      -4.663730     -0.291493      3.624032
  O      -4.934237      0.173622      2.494933
  N      -3.888201      0.443918      4.492239
  C      -2.952368     -0.024159      5.313917
  C      -5.165256     -2.023994      5.384126
  C      -0.775367      7.467614      0.327844
  C      -0.968369      8.161850      1.693251
  C      -2.400216      8.052736      2.146670
  C      -3.355343      9.037979      1.854376
  C      -4.703086      8.850081      2.181253
  C      -5.129433      7.659943      2.772902
  C      -4.181421      6.674913      3.089608
  C      -4.592499      5.322233      3.559591
  O      -5.450911      4.662125      2.958862
  N      -3.898923      4.729498      4.591576
  C      -2.927726      5.192105      5.380109
  C      -2.827496      6.888693      2.798228
  C     -10.374644     -2.991890      6.716156
  C      -9.005916     -3.076844      6.031998
  C      -8.888943     -2.109921      4.886221
  C      -9.417738     -2.420529      3.626169
  C      -9.398873     -1.487488      2.591295
  C      -8.870541     -0.215622      2.804200
  C      -8.296320      0.096474      4.040709
  C      -7.722884      1.456010      4.266538
  O      -8.246215      2.468192      3.809653
  N      -6.496256      1.479137      4.915518
  C      -6.236993      2.313814      5.865978
  C      -8.298496     -0.854145      5.064477
  H      -3.765338     -5.089238      7.017204
  H      -3.321196     -3.429936      7.471366
  H      -4.052019     -4.517921      8.678198
  H      -6.211529     -4.517444      7.397687
  H      -5.746734     -2.871198      7.836613
  H      -6.134184     -5.255993      5.024539
  H      -6.182139     -4.560821      2.644730
  H      -5.534560     -2.232228      2.007650
  H      -2.700104     -1.089617      5.421393
  H      -4.962485     -1.288730      6.165153
  H       0.272185      7.528298     -0.000449
  H      -1.060567      6.396871      0.397573
  H      -1.406080      7.931826     -0.450195
  H      -0.311381      7.678789      2.441872
  H      -0.663386      9.223976      1.636656
  H      -3.042279      9.961694      1.356134
  H      -5.430260      9.631957      1.947503
  H      -6.185448      7.480873      2.979190
  H      -2.659806      6.248694      5.527868
  H      -2.096996      6.100939      3.010187
  H     -11.181262     -3.219045      6.005302
  H     -10.552352     -1.980298      7.106057
  H     -10.443636     -3.699922      7.551821
  H      -8.837817     -4.103225      5.670977
  H      -8.214527     -2.870558      6.768042
  H      -9.854976     -3.407853      3.457775
  H      -9.815081     -1.749108      1.617659
  H      -8.875242      0.535698      2.016685
  H      -7.060865      2.782086      6.435958
  H      -7.849363     -0.602183      6.026797
  N      -2.966418      2.647822      3.260594
  N      -3.907640      2.474180      2.203512
  H      -3.442564      2.618645      1.296392
  H      -4.672570      3.175986      2.351839
  H      -4.432468      1.501496      2.286279
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.954209622669
  N      -2.332928      0.940607      5.933577
  Mo     -3.355883      2.559116      5.019948
  N      -4.998244      2.685481      6.249624
  C      -4.890562      3.421663      7.515916
  C      -4.057502      2.692839      8.560754
  N      -2.665026      2.559681      8.174758
  C      -2.011351      1.278560      8.315597
  C      -1.376310      0.786601      7.004551
  C      -1.845051      3.746446      8.271083
  C      -1.278422      4.231108      6.921053
  N      -2.298649      4.152392      5.910342
  H      -0.472194      1.360464      6.769202
  H      -1.079509     -0.273425      7.111132
  H      -1.233186      1.287317      9.102265
  H      -2.768649      0.546434      8.616489
  H      -0.908623      5.264198      7.020918
  H      -0.429318      3.605317      6.610737
  H      -2.460381      4.557887      8.695450
  H      -0.998068      3.587506      8.964035
  H      -5.901750      3.615384      7.905760
  H      -4.439674      4.403001      7.327137
  H      -4.464380      1.687647      8.712702
  H      -4.160276      3.239656      9.515563
  C      -4.076094     -4.223780      7.742129
  C      -5.475621     -3.742864      7.330681
  C      -5.531496     -3.353743      5.875229
  C      -5.889230     -4.276924      4.876027
  C      -5.926509     -3.903664      3.527552
  C      -5.560107     -2.615017      3.147962
  C      -5.157258     -1.690630      4.129172
  C      -4.711358     -0.347913      3.698882
  O      -5.033209      0.127426      2.578202
  N      -3.919195      0.403265      4.541979
  C      -2.975981     -0.053843      5.351049
  C      -5.184207     -2.059360      5.483593
  C      -0.815103      7.572803      0.289105
  C      -0.968211      8.214534      1.676971
  C      -2.388075      8.090770      2.164460
  C      -3.344577      9.090879      1.924263
  C      -4.685997      8.899148      2.268528
  C      -5.107039      7.693593      2.831825
  C      -4.158724      6.691590      3.108495
  C      -4.587151      5.335210      3.561548
  O      -5.476537      4.690764      2.965925
  N      -3.900654      4.717797      4.578030
  C      -2.904029      5.169039      5.344590
  C      -2.807548      6.905469      2.792304
  C     -10.355505     -3.093048      6.602845
  C      -8.996233     -3.136358      5.898311
  C      -8.892828     -2.114027      4.796056
  C      -9.439402     -2.376321      3.529458
  C      -9.439326     -1.402435      2.530544
  C      -8.904151     -0.140270      2.786361
  C      -8.313971      0.128715      4.029794
  C      -7.743314      1.488055      4.287508
  O      -8.278833      2.509358      3.869461
  N      -6.518397      1.512089      4.926353
  C      -6.264303      2.328008      5.885270
  C      -8.304204     -0.860960      5.018452
  H      -3.769286     -5.099065      7.149993
  H      -3.325661     -3.430225      7.579561
  H      -4.051246     -4.505190      8.805461
  H      -6.219537     -4.528670      7.534087
  H      -5.756083     -2.872439      7.949949
  H      -6.168930     -5.293922      5.163099
  H      -6.239190     -4.626765      2.770581
  H      -5.585680     -2.304540      2.103153
  H      -2.725815     -1.119001      5.473241
  H      -4.968790     -1.313528      6.258212
  H       0.221310      7.646253     -0.062479
  H      -1.101324      6.510744      0.319003
  H      -1.464955      8.069235     -0.450428
  H      -0.291843      7.709945      2.393904
  H      -0.662134      9.275138      1.642553
  H      -3.036102     10.028210      1.447695
  H      -5.412951      9.691937      2.073201
  H      -6.159726      7.517322      3.055468
  H      -2.617682      6.222856      5.479084
  H      -2.075665      6.108853      2.962882
  H     -11.166591     -3.291405      5.892750
  H     -10.538171     -2.098656      7.049348
  H     -10.408791     -3.846133      7.402904
  H      -8.827378     -4.146942      5.481664
  H      -8.199844     -2.963440      6.634087
  H      -9.876464     -3.358149      3.327040
  H      -9.868182     -1.627994      1.551699
  H      -8.919408      0.640095      2.027234
  H      -7.075621      2.801345      6.474436
  H      -7.843374     -0.644639      5.986119
  N      -3.009412      2.582834      3.270298
  N      -3.833827      2.418107      2.104180
  H      -3.284538      2.592545      1.233814
  H      -4.628376      3.110284      2.136135
  H      -4.287272      1.392255      2.127574
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.957737036166
  N      -2.317506      0.943338      5.903164
  Mo     -3.345544      2.555165      4.998367
  N      -5.005442      2.665661      6.206624
  C      -4.920315      3.394291      7.479573
  C      -4.085154      2.665856      8.524784
  N      -2.687762      2.559542      8.141866
  C      -2.012988      1.285505      8.287375
  C      -1.363847      0.800546      6.977441
  C      -1.892672      3.767012      8.256035
  C      -1.322117      4.269303      6.910744
  N      -2.331122      4.172911      5.885506
  H      -0.465571      1.389811      6.746425
  H      -1.052748     -0.254184      7.083375
  H      -1.239835      1.310070      9.078273
  H      -2.760974      0.539464      8.584808
  H      -0.971931      5.308542      7.018045
  H      -0.458174      3.658355      6.607640
  H      -2.529040      4.562797      8.676920
  H      -1.049664      3.623196      8.957562
  H      -5.936820      3.565006      7.866112
  H      -4.483935      4.388807      7.305571
  H      -4.481673      1.651178      8.662305
  H      -4.205433      3.202633      9.487410
  C      -4.043277     -4.213671      7.711543
  C      -5.438822     -3.728839      7.292190
  C      -5.487871     -3.348087      5.834993
  C      -5.851784     -4.272436      4.841797
  C      -5.898762     -3.903496      3.492586
  C      -5.537749     -2.617239      3.105126
  C      -5.121741     -1.692333      4.080171
  C      -4.685136     -0.350248      3.652296
  O      -5.019685      0.119333      2.537982
  N      -3.904108      0.399143      4.496400
  C      -2.952379     -0.053978      5.314131
  C      -5.135623     -2.058046      5.436648
  C      -0.749042      7.556644      0.377287
  C      -0.934695      8.164715      1.760368
  C      -2.367182      8.056016      2.212807
  C      -3.305028      9.064958      1.984855
  C      -4.656893      8.882384      2.290876
  C      -5.104275      7.677247      2.807208
  C      -4.172662      6.669576      3.078416
  C      -4.606620      5.315098      3.507618
  O      -5.476974      4.682454      2.885011
  N      -3.935145      4.705326      4.533994
  C      -2.955991      5.178568      5.303319
  C      -2.814325      6.873462      2.793820
  C     -10.351696     -3.016480      6.712174
  C      -8.994841     -3.089964      5.988733
  C      -8.904515     -2.105043      4.846865
  C      -9.461767     -2.405185      3.592728
  C      -9.472707     -1.459952      2.560917
  C      -8.943193     -0.187450      2.771834
  C      -8.339811      0.115149      4.001811
  C      -7.767186      1.478610      4.224366
  O      -8.328270      2.498961      3.808328
  N      -6.523806      1.504854      4.846285
  C      -6.264113      2.317189      5.815338
  C      -8.313867     -0.847825      5.022007
  H      -3.738885     -5.092972      7.124952
  H      -3.289489     -3.424636      7.548598
  H      -4.025784     -4.489037      8.775672
  H      -6.187086     -4.511498      7.495857
  H      -5.718233     -2.855902      7.905130
  H      -6.134424     -5.286489      5.133872
  H      -6.221262     -4.627027      2.740036
  H      -5.580876     -2.308645      2.058929
  H      -2.692026     -1.116087      5.434289
  H      -4.917223     -1.311951      6.204460
  H       0.298428      7.615494      0.053462
  H      -1.050192      6.510753      0.378837
  H      -1.367509      8.075236     -0.353604
  H      -0.286942      7.639888      2.466461
  H      -0.618337      9.207753      1.755829
  H      -2.975546     10.001654      1.547781
  H      -5.369212      9.682704      2.105484
  H      -6.162597      7.507807      3.007520
  H      -2.691396      6.238938      5.432620
  H      -2.097238      6.070686      2.960432
  H     -11.178587     -3.235506      6.018189
  H     -10.522841     -2.008996      7.123848
  H     -10.397434     -3.739446      7.542811
  H      -8.836160     -4.112373      5.606162
  H      -8.183371     -2.895095      6.709429
  H      -9.898720     -3.393347      3.425725
  H      -9.910701     -1.714242      1.592579
  H      -8.970997      0.572973      1.988129
  H      -7.077794      2.782781      6.398043
  H      -7.843074     -0.602940      5.979035
  N      -2.975228      2.583206      3.244097
  N      -3.879551      2.449274      2.165128
  H      -3.397810      2.621141      1.272379
  H      -4.648255      3.160868      2.282498
  H      -4.350695      1.431304      2.231588
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.958221421220
  N      -2.302596      0.914573      5.918622
  Mo     -3.319316      2.544908      5.033127
  N      -4.971111      2.659889      6.255092
  C      -4.872042      3.378511      7.536997
  C      -4.025512      2.634942      8.567973
  N      -2.631279      2.529805      8.158790
  C      -1.963653      1.249884      8.302239
  C      -1.339152      0.758686      6.980869
  C      -1.827180      3.737040      8.277047
  C      -1.264321      4.246906      6.925404
  N      -2.283866      4.160928      5.903686
  H      -0.435098      1.339282      6.737869
  H      -1.042565     -0.298154      7.081166
  H      -1.179691      1.272751      9.084097
  H      -2.713893      0.507625      8.612219
  H      -0.907168      5.284324      7.033284
  H      -0.406266      3.631159      6.614408
  H      -2.454591      4.531237      8.706992
  H      -0.980096      3.583619      8.971691
  H      -5.884479      3.539883      7.938588
  H      -4.439224      4.379998      7.369498
  H      -4.427336      1.618758      8.699624
  H      -4.132247      3.160873      9.540543
  C      -4.139518     -4.215127      7.756526
  C      -5.525736     -3.763785      7.285113
  C      -5.527613     -3.374731      5.832535
  C      -5.840714     -4.295766      4.831476
  C      -5.846977     -3.919508      3.488360
  C      -5.495428     -2.627339      3.115054
  C      -5.126016     -1.704394      4.098331
  C      -4.698123     -0.356405      3.686568
  O      -5.025696      0.102330      2.566839
  N      -3.913688      0.392518      4.526583
  C      -2.956033     -0.071813      5.338718
  C      -5.179587     -2.079466      5.449074
  C      -0.788367      7.536149      0.351976
  C      -1.007949      8.269062      1.705698
  C      -2.432826      8.111287      2.168681
  C      -3.416598      9.072902      1.880892
  C      -4.759401      8.844661      2.199816
  C      -5.151986      7.636168      2.778067
  C      -4.178101      6.673529      3.092350
  C      -4.573773      5.306662      3.527398
  O      -5.428248      4.667251      2.897861
  N      -3.903630      4.697978      4.559277
  C      -2.912435      5.169938      5.320271
  C      -2.826828      6.926695      2.809512
  C     -10.359905     -2.993947      6.634762
  C      -8.993441     -3.049840      5.944121
  C      -8.886710     -2.060706      4.814472
  C      -9.410848     -2.357643      3.553293
  C      -9.406215     -1.406126      2.532454
  C      -8.895399     -0.130041      2.761116
  C      -8.325193      0.168344      3.999194
  C      -7.768347      1.531817      4.245837
  O      -8.321375      2.551550      3.823060
  N      -6.522637      1.543518      4.871011
  C      -6.237262      2.337668      5.855165
  C      -8.312977     -0.800892      5.008498
  H      -3.791274     -5.081111      7.179579
  H      -3.405184     -3.407960      7.625849
  H      -4.155823     -4.497204      8.816448
  H      -6.256687     -4.564853      7.456205
  H      -5.850236     -2.903933      7.886959
  H      -6.117034     -5.314263      5.111807
  H      -6.130391     -4.641490      2.728648
  H      -5.506223     -2.314578      2.073822
  H      -2.702999     -1.135605      5.457258
  H      -4.998158     -1.336973      6.220263
  H       0.255740      7.631982      0.022290
  H      -1.026796      6.448803      0.450572
  H      -1.442919      7.957046     -0.447277
  H      -0.324196      7.836167      2.473793
  H      -0.755025      9.347301      1.610454
  H      -3.129225     10.009228      1.388803
  H      -5.509093      9.608007      1.968400
  H      -6.204106      7.425768      2.975103
  H      -2.643516      6.228973      5.442828
  H      -2.074889      6.152891      3.009130
  H     -11.168897     -3.217575      5.926245
  H     -10.542848     -1.994673      7.044078
  H     -10.418283     -3.719070      7.455959
  H      -8.822116     -4.064874      5.561937
  H      -8.199684     -2.850594      6.678253
  H      -9.834456     -3.348089      3.371444
  H      -9.818796     -1.657647      1.557734
  H      -8.912061      0.635686      1.985325
  H      -7.043260      2.801416      6.447533
  H      -7.867230     -0.557564      5.971514
  N      -2.953694      2.552624      3.265983
  N      -3.897812      2.438194      2.226047
  H      -3.443418      2.573681      1.315448
  H      -4.628808      3.183716      2.374470
  H      -4.421197      1.437141      2.332321
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.961198682872
  N      -2.294533      0.907714      5.946586
  Mo     -3.319699      2.527383      5.045361
  N      -4.979388      2.649809      6.250179
  C      -4.887661      3.374704      7.528397
  C      -4.033718      2.645815      8.560778
  N      -2.639378      2.546309      8.152870
  C      -1.959391      1.276350      8.322667
  C      -1.329445      0.767778      7.011194
  C      -1.846337      3.758890      8.270704
  C      -1.277602      4.260974      6.922105
  N      -2.291202      4.160004      5.897629
  H      -0.428207      1.347271      6.760826
  H      -1.029030     -0.287525      7.125987
  H      -1.177602      1.320486      9.105237
  H      -2.703087      0.534796      8.644805
  H      -0.927926      5.300989      7.025799
  H      -0.414033      3.648662      6.619458
  H      -2.484134      4.551787      8.690961
  H      -1.003162      3.617058      8.973225
  H      -5.902288      3.524802      7.931153
  H      -4.469533      4.379763      7.355713
  H      -4.426241      1.628378      8.697078
  H      -4.142973      3.174914      9.530018
  C      -4.125368     -4.255164      7.762909
  C      -5.516613     -3.802028      7.300961
  C      -5.526420     -3.406019      5.848177
  C      -5.859347     -4.318787      4.838921
  C      -5.867890     -3.934488      3.496122
  C      -5.500714     -2.642697      3.131548
  C      -5.117817     -1.728054      4.123171
  C      -4.681854     -0.378500      3.720862
  O      -4.997779      0.096944      2.599483
  N      -3.901895      0.366122      4.566656
  C      -2.946858     -0.088480      5.381293
  C      -5.166637     -2.111056      5.472422
  C      -0.814827      7.596834      0.314126
  C      -1.004931      8.268725      1.686631
  C      -2.424284      8.107951      2.167537
  C      -3.402000      9.082667      1.930723
  C      -4.742337      8.852809      2.259795
  C      -5.137157      7.632338      2.805232
  C      -4.167286      6.658029      3.079076
  C      -4.566699      5.288552      3.508836
  O      -5.419158      4.646591      2.870153
  N      -3.909421      4.680610      4.547675
  C      -2.918440      5.160048      5.307000
  C      -2.820090      6.909697      2.776359
  C     -10.336433     -2.967214      6.641843
  C      -8.982764     -3.037894      5.919350
  C      -8.886655     -2.041766      4.791943
  C      -9.438581     -2.328723      3.534688
  C      -9.441046     -1.375302      2.514811
  C      -8.909556     -0.106941      2.740570
  C      -8.316124      0.184140      3.974848
  C      -7.749398      1.545882      4.215893
  O      -8.292453      2.563615      3.791282
  N      -6.513130      1.561924      4.844336
  C      -6.246286      2.347927      5.834880
  C      -8.297190     -0.787403      4.983249
  H      -3.779183     -5.119379      7.179399
  H      -3.389880     -3.446396      7.632221
  H      -4.135188     -4.541957      8.823367
  H      -6.248743     -4.603652      7.471592
  H      -5.838667     -2.943372      7.910351
  H      -6.146149     -5.336938      5.113232
  H      -6.164953     -4.650562      2.730152
  H      -5.509977     -2.323987      2.090505
  H      -2.691660     -1.150670      5.510336
  H      -4.967774     -1.373974      6.251826
  H       0.225734      7.689330     -0.028395
  H      -1.072004      6.522848      0.369149
  H      -1.469220      8.057604     -0.443786
  H      -0.316916      7.806079      2.416758
  H      -0.740291      9.338186      1.627156
  H      -3.112574     10.029783      1.465907
  H      -5.487768      9.625738      2.066366
  H      -6.186756      7.424488      3.017286
  H      -2.651544      6.220603      5.421560
  H      -2.071930      6.129562      2.940716
  H     -11.164755     -3.174037      5.946416
  H     -10.500739     -1.966826      7.067561
  H     -10.385514     -3.700053      7.459799
  H      -8.831017     -4.053980      5.522482
  H      -8.169330     -2.856791      6.641071
  H      -9.876597     -3.313763      3.355509
  H      -9.874955     -1.619721      1.543198
  H      -8.932355      0.660746      1.966362
  H      -7.057392      2.818709      6.419268
  H      -7.830900     -0.551749      5.943533
  N      -2.973713      2.501177      3.283472
  N      -3.899928      2.384977      2.215021
  H      -3.420793      2.513755      1.308311
  H      -4.637217      3.133441      2.327218
  H      -4.416198      1.373268      2.307997
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.962196451358
  N      -2.270532      0.896562      5.917844
  Mo     -3.320763      2.504102      5.027334
  N      -4.964210      2.624394      6.243302
  C      -4.868321      3.356351      7.513691
  C      -3.986452      2.644617      8.527726
  N      -2.604173      2.560217      8.090267
  C      -1.899899      1.302962      8.276296
  C      -1.286395      0.777609      6.965811
  C      -1.832947      3.786834      8.201457
  C      -1.288960      4.293459      6.850714
  N      -2.309267      4.167065      5.840741
  H      -0.397830      1.362377      6.692504
  H      -0.974432     -0.274653      7.089341
  H      -1.107932      1.376321      9.041882
  H      -2.624324      0.557914      8.625580
  H      -0.958686      5.339644      6.947152
  H      -0.419484      3.694598      6.540895
  H      -2.481279      4.569575      8.625123
  H      -0.982829      3.661393      8.895037
  H      -5.875921      3.485439      7.934540
  H      -4.476671      4.367689      7.330875
  H      -4.362014      1.623916      8.672527
  H      -4.082331      3.174134      9.494688
  C      -4.113116     -4.257195      7.795169
  C      -5.504946     -3.796085      7.335690
  C      -5.518692     -3.417277      5.877292
  C      -5.878775     -4.334727      4.875145
  C      -5.893377     -3.963083      3.527296
  C      -5.511971     -2.678599      3.150440
  C      -5.107549     -1.759613      4.135640
  C      -4.676715     -0.411436      3.728000
  O      -5.023166      0.071092      2.618335
  N      -3.895742      0.334811      4.565862
  C      -2.925478     -0.108953      5.371577
  C      -5.141920     -2.131185      5.488971
  C      -0.746714      7.631804      0.471586
  C      -1.020823      8.290883      1.829132
  C      -2.457911      8.108468      2.228662
  C      -3.444218      9.072523      1.961005
  C      -4.793569      8.820041      2.222546
  C      -5.187462      7.588663      2.734099
  C      -4.208974      6.626344      3.038150
  C      -4.592958      5.248468      3.451227
  O      -5.415623      4.591179      2.782864
  N      -3.945941      4.649414      4.499864
  C      -2.957428      5.150118      5.247884
  C      -2.855405      6.899012      2.797230
  C     -10.376065     -2.926010      6.631232
  C      -9.022896     -3.018217      5.916609
  C      -8.910081     -2.022736      4.790462
  C      -9.468402     -2.303050      3.532858
  C      -9.465737     -1.348356      2.513175
  C      -8.919459     -0.086227      2.739039
  C      -8.316067      0.197304      3.972942
  C      -7.735548      1.555369      4.213091
  O      -8.286082      2.581864      3.806959
  N      -6.493498      1.563391      4.833780
  C      -6.227896      2.335162      5.831482
  C      -8.305300     -0.774895      4.981817
  H      -3.778441     -5.132257      7.218175
  H      -3.367816     -3.455427      7.652227
  H      -4.120685     -4.531542      8.859935
  H      -6.247439     -4.589816      7.517495
  H      -5.816216     -2.926497      7.938659
  H      -6.180118     -5.346324      5.159285
  H      -6.209148     -4.683152      2.767133
  H      -5.527070     -2.369249      2.104774
  H      -2.659790     -1.168006      5.503646
  H      -4.923285     -1.388997      6.262194
  H       0.306679      7.736672      0.188835
  H      -0.983454      6.561330      0.503003
  H      -1.371748      8.090772     -0.311641
  H      -0.358002      7.837057      2.588419
  H      -0.780042      9.359251      1.787721
  H      -3.153172     10.028590      1.527845
  H      -5.545372      9.584280      2.006061
  H      -6.241694      7.364115      2.898871
  H      -2.705560      6.216169      5.347798
  H      -2.097897      6.128447      2.989149
  H     -11.200117     -3.119507      5.931828
  H     -10.527405     -1.922005      7.059287
  H     -10.440562     -3.659875      7.446226
  H      -8.886549     -4.037346      5.517002
  H      -8.211691     -2.851124      6.640749
  H      -9.919062     -3.282653      3.353894
  H      -9.905792     -1.587402      1.542017
  H      -8.936965      0.681893      1.965342
  H      -7.032482      2.799335      6.425876
  H      -7.835983     -0.543371      5.942546
  N      -2.970015      2.467756      3.269109
  N      -3.884340      2.354140      2.196872
  H      -3.394696      2.476342      1.298361
  H      -4.621037      3.109512      2.293549
  H      -4.390740      1.328597      2.290328
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.963531037433
  N      -2.272232      0.870821      5.937610
  Mo     -3.315211      2.487496      5.050740
  N      -4.963067      2.619455      6.260397
  C      -4.865812      3.348295      7.535061
  C      -3.974763      2.634379      8.541639
  N      -2.593682      2.552304      8.087243
  C      -1.886796      1.298499      8.292473
  C      -1.282415      0.757083      6.982551
  C      -1.822432      3.780536      8.204774
  C      -1.275891      4.287196      6.854713
  N      -2.297051      4.159427      5.843820
  H      -0.392406      1.336569      6.697378
  H      -0.974317     -0.294396      7.113911
  H      -1.090507      1.386984      9.053904
  H      -2.608838      0.557107      8.658597
  H      -0.945101      5.333749      6.950449
  H      -0.406451      3.687423      6.545988
  H      -2.472638      4.561741      8.627184
  H      -0.974907      3.654069      8.901937
  H      -5.873387      3.463815      7.963836
  H      -4.484686      4.365556      7.354851
  H      -4.350927      1.613261      8.684278
  H      -4.061230      3.157692      9.513526
  C      -4.174899     -4.265348      7.860627
  C      -5.560545     -3.828308      7.363764
  C      -5.544548     -3.450407      5.904985
  C      -5.879668     -4.369946      4.899888
  C      -5.865786     -4.001726      3.552097
  C      -5.483441     -2.717162      3.178796
  C      -5.105352     -1.794687      4.167206
  C      -4.678030     -0.444768      3.761836
  O      -5.017015      0.019469      2.639480
  N      -3.906335      0.308544      4.602067
  C      -2.936331     -0.134196      5.405177
  C      -5.164783     -2.163899      5.519993
  C      -0.842932      7.676190      0.343629
  C      -1.044753      8.316068      1.719134
  C      -2.461942      8.129246      2.199922
  C      -3.444610      9.102288      2.011552
  C      -4.781750      8.848973      2.337223
  C      -5.166534      7.608266      2.834487
  C      -4.189456      6.636300      3.064757
  C      -4.574859      5.252871      3.457647
  O      -5.406584      4.615932      2.783103
  N      -3.938699      4.639075      4.503730
  C      -2.943194      5.138899      5.249276
  C      -2.848509      6.909154      2.760816
  C     -10.350415     -2.919813      6.569899
  C      -8.993563     -2.996147      5.864638
  C      -8.878297     -1.992341      4.745760
  C      -9.423394     -2.270696      3.484861
  C      -9.423065     -1.309073      2.470962
  C      -8.891083     -0.042189      2.705871
  C      -8.298571      0.239130      3.942933
  C      -7.730643      1.601833      4.191090
  O      -8.289403      2.625797      3.787888
  N      -6.487106      1.613166      4.810243
  C      -6.228110      2.362492      5.826494
  C      -8.286100     -0.739812      4.946305
  H      -3.810811     -5.134737      7.293873
  H      -3.440741     -3.452240      7.736370
  H      -4.205756     -4.539406      8.924755
  H      -6.291754     -4.634913      7.527596
  H      -5.903677     -2.964496      7.956702
  H      -6.182063     -5.381385      5.181406
  H      -6.159084     -4.724667      2.789803
  H      -5.475862     -2.410762      2.133152
  H      -2.674780     -1.193969      5.543703
  H      -4.962281     -1.420029      6.293647
  H       0.198072      7.780912      0.004273
  H      -1.093232      6.609375      0.374993
  H      -1.493370      8.146476     -0.396168
  H      -0.353282      7.857149      2.433331
  H      -0.797338      9.383347      1.673236
  H      -3.162133     10.065907      1.586562
  H      -5.532086      9.619959      2.180035
  H      -6.212618      7.384278      3.046035
  H      -2.690178      6.204681      5.346913
  H      -2.096641      6.131804      2.887776
  H     -11.166854     -3.114173      5.865852
  H     -10.511611     -1.920539      7.002532
  H     -10.415336     -3.661464      7.378863
  H      -8.847914     -4.011644      5.460984
  H      -8.190956     -2.829530      6.593373
  H      -9.863248     -3.253995      3.298767
  H      -9.852626     -1.546751      1.497317
  H      -8.910216      0.730979      1.936551
  H      -7.035581      2.827147      6.418794
  H      -7.826578     -0.509958      5.909492
  N      -2.966974      2.430884      3.297497
  N      -3.881746      2.310250      2.229760
  H      -3.394499      2.401703      1.323729
  H      -4.613015      3.079054      2.311283
  H      -4.397036      1.279003      2.357221
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.964736060565
  N      -2.276643      0.850660      5.964324
  Mo     -3.308315      2.471178      5.067789
  N      -4.974701      2.618872      6.260507
  C      -4.888032      3.345776      7.541348
  C      -3.997146      2.628466      8.552274
  N      -2.608986      2.552000      8.092650
  C      -1.899679      1.302132      8.321596
  C      -1.290461      0.746020      7.016063
  C      -1.839713      3.785979      8.219938
  C      -1.279759      4.290796      6.869541
  N      -2.294809      4.156358      5.847567
  H      -0.395875      1.322576      6.727312
  H      -0.985578     -0.303386      7.158006
  H      -1.105133      1.407029      9.086956
  H      -2.622903      0.562526      8.697676
  H      -0.951657      5.339106      6.963000
  H      -0.404731      3.691320      6.571352
  H      -2.497285      4.565150      8.633593
  H      -0.999543      3.661957      8.929709
  H      -5.901714      3.449479      7.967338
  H      -4.511865      4.369451      7.368194
  H      -4.376638      1.605358      8.688133
  H      -4.085731      3.145700      9.531528
  C      -4.170657     -4.340056      7.817812
  C      -5.559900     -3.901539      7.329959
  C      -5.548706     -3.497952      5.876605
  C      -5.891759     -4.398963      4.857075
  C      -5.878403     -4.010445      3.513999
  C      -5.488693     -2.722828      3.160412
  C      -5.103105     -1.817019      4.163172
  C      -4.666219     -0.462107      3.777847
  O      -4.983775      0.008375      2.651024
  N      -3.907561      0.287056      4.630791
  C      -2.942973     -0.154804      5.440477
  C      -5.163127     -2.206908      5.511324
  C      -0.810937      7.701349      0.374213
  C      -1.062389      8.375390      1.734901
  C      -2.482248      8.154855      2.189320
  C      -3.487512      9.104730      1.975907
  C      -4.822517      8.819987      2.282874
  C      -5.181676      7.570388      2.783826
  C      -4.182828      6.621648      3.034746
  C      -4.544488      5.229317      3.422075
  O      -5.345182      4.583790      2.723455
  N      -3.930231      4.621294      4.485203
  C      -2.940590      5.129320      5.240110
  C      -2.844812      6.925671      2.751894
  C     -10.273637     -2.841256      6.664752
  C      -8.940578     -2.934470      5.892188
  C      -8.864793     -1.942556      4.755010
  C      -9.448718     -2.232369      3.509945
  C      -9.468534     -1.284852      2.482663
  C      -8.924147     -0.018436      2.688718
  C      -8.301527      0.276374      3.910462
  C      -7.727945      1.639743      4.135339
  O      -8.283134      2.654604      3.718304
  N      -6.490247      1.656095      4.761243
  C      -6.238067      2.389436      5.794071
  C      -8.264050     -0.690075      4.926237
  H      -3.802600     -5.196667      7.234660
  H      -3.442322     -3.522235      7.707902
  H      -4.198297     -4.632635      8.877512
  H      -6.284825     -4.715053      7.478564
  H      -5.909195     -3.051456      7.938658
  H      -6.199088     -5.412939      5.122974
  H      -6.176873     -4.720058      2.739892
  H      -5.483211     -2.401084      2.118218
  H      -2.685274     -1.214268      5.588943
  H      -4.950429     -1.477200      6.296385
  H       0.233739      7.829311      0.055376
  H      -1.026648      6.619250      0.431346
  H      -1.463564      8.132031     -0.400090
  H      -0.366911      7.956746      2.480079
  H      -0.852025      9.454452      1.666377
  H      -3.223889     10.074997      1.548040
  H      -5.591395      9.572715      2.106615
  H      -6.225443      7.321140      2.978267
  H      -2.691791      6.196119      5.333079
  H      -2.074098      6.164471      2.894981
  H     -11.134513     -3.035002      5.996564
  H     -10.407648     -1.840326      7.096634
  H     -10.305207     -3.574116      7.488206
  H      -8.819260     -3.952126      5.491199
  H      -8.096669     -2.768670      6.588393
  H      -9.896581     -3.215954      3.346197
  H      -9.925460     -1.532328      1.520696
  H      -8.961249      0.745314      1.909511
  H      -7.055028      2.855769      6.375582
  H      -7.774613     -0.451620      5.876661
  N      -2.955715      2.390318      3.311645
  N      -3.866678      2.270252      2.244231
  H      -3.374038      2.340858      1.343263
  H      -4.589253      3.048101      2.317156
  H      -4.400244      1.245092      2.376945
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.965714646305
  N      -2.245428      0.818308      5.957113
  Mo     -3.293277      2.435925      5.076349
  N      -4.934880      2.593596      6.291413
  C      -4.835354      3.321184      7.568244
  C      -3.921989      2.608217      8.556746
  N      -2.549614      2.537050      8.061511
  C      -1.825699      1.293733      8.296051
  C      -1.241037      0.723857      6.988934
  C      -1.789467      3.778740      8.179696
  C      -1.254413      4.284219      6.823720
  N      -2.281699      4.136357      5.819255
  H      -0.355575      1.299122      6.677627
  H      -0.932486     -0.324655      7.135587
  H      -1.018181      1.417029      9.040168
  H      -2.532588      0.554943      8.698233
  H      -0.935690      5.335620      6.908738
  H      -0.379834      3.691052      6.514747
  H      -2.447896      4.553173      8.599366
  H      -0.941715      3.661586      8.878013
  H      -5.838649      3.414234      8.012374
  H      -4.474029      4.347920      7.389895
  H      -4.293212      1.583903      8.700265
  H      -3.987806      3.124545      9.535077
  C      -4.241508     -4.308574      7.903674
  C      -5.619351     -3.895265      7.370429
  C      -5.569287     -3.515127      5.914761
  C      -5.883040     -4.429633      4.904051
  C      -5.839143     -4.057938      3.558644
  C      -5.450576     -2.773227      3.195396
  C      -5.092919     -1.854988      4.191185
  C      -4.657942     -0.500893      3.802460
  O      -4.977742     -0.029127      2.678512
  N      -3.899201      0.247578      4.653314
  C      -2.919447     -0.190838      5.451015
  C      -5.179674     -2.229062      5.540130
  C      -0.841641      7.773002      0.402035
  C      -1.129280      8.427536      1.762386
  C      -2.547802      8.164907      2.199204
  C      -3.573519      9.095942      1.993582
  C      -4.903418      8.778580      2.292090
  C      -5.237072      7.515612      2.779494
  C      -4.218740      6.583684      3.021523
  C      -4.555548      5.180634      3.405722
  O      -5.338556      4.520035      2.698048
  N      -3.937502      4.580622      4.474158
  C      -2.945534      5.100751      5.214689
  C      -2.885979      6.918967      2.743572
  C     -10.345504     -2.773828      6.575118
  C      -8.997832     -2.891218      5.852382
  C      -8.872418     -1.903186      4.722283
  C      -9.422980     -2.187104      3.465187
  C      -9.404780     -1.239283      2.442115
  C      -8.854302      0.021504      2.664197
  C      -8.262132      0.308966      3.898158
  C      -7.682556      1.666686      4.140544
  O      -8.213767      2.688203      3.714714
  N      -6.449126      1.665528      4.775481
  C      -6.197434      2.380030      5.823351
  C      -8.262824     -0.657855      4.909999
  H      -3.848646     -5.169890      7.346305
  H      -3.519605     -3.483555      7.799227
  H      -4.296051     -4.583782      8.965489
  H      -6.339656     -4.713603      7.511735
  H      -5.994181     -3.040381      7.953464
  H      -6.193177     -5.440560      5.177586
  H      -6.114120     -4.777976      2.790492
  H      -5.421628     -2.464283      2.152281
  H      -2.657405     -1.248933      5.599417
  H      -4.988855     -1.490005      6.316717
  H       0.203261      7.932348      0.100590
  H      -1.026899      6.686517      0.446946
  H      -1.497030      8.191010     -0.377952
  H      -0.428238      8.025167      2.512783
  H      -0.950354      9.511947      1.703681
  H      -3.329428     10.078210      1.579952
  H      -5.688311      9.517392      2.122260
  H      -6.275921      7.242908      2.970631
  H      -2.705897      6.170322      5.298300
  H      -2.098402      6.172254      2.882994
  H     -11.180227     -2.954460      5.881690
  H     -10.475357     -1.769099      7.001666
  H     -10.417470     -3.504527      7.391820
  H      -8.881828     -3.911994      5.456314
  H      -8.178600     -2.737728      6.572285
  H      -9.877441     -3.165280      3.289057
  H      -9.837830     -1.481679      1.470898
  H      -8.862451      0.785951      1.888216
  H      -7.010497      2.841408      6.409444
  H      -7.798410     -0.424261      5.870679
  N      -2.957303      2.350647      3.314525
  N      -3.874438      2.252813      2.247218
  H      -3.379671      2.315455      1.348223
  H      -4.585225      3.044148      2.330157
  H      -4.430973      1.232711      2.357190
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.966795843839
  N      -2.225756      0.791078      5.957089
  Mo     -3.276288      2.408719      5.080849
  N      -4.914144      2.580086      6.297086
  C      -4.813200      3.304816      7.572929
  C      -3.883102      2.598501      8.545320
  N      -2.520927      2.533099      8.026054
  C      -1.783260      1.299608      8.279661
  C      -1.211001      0.710075      6.979009
  C      -1.771252      3.781543      8.143199
  C      -1.245704      4.287919      6.787842
  N      -2.274882      4.126569      5.790555
  H      -0.331836      1.282121      6.650650
  H      -0.898784     -0.336445      7.137586
  H      -0.968957      1.445532      9.009145
  H      -2.477251      0.564856      8.705818
  H      -0.936529      5.342012      6.868550
  H      -0.367972      3.701616      6.476349
  H      -2.436408      4.550686      8.562927
  H      -0.922779      3.671567      8.839976
  H      -5.811995      3.383279      8.026303
  H      -4.467191      4.335228      7.394008
  H      -4.245528      1.573127      8.692298
  H      -3.932715      3.112223      9.523277
  C      -4.262689     -4.317136      7.952733
  C      -5.636792     -3.898998      7.411599
  C      -5.579114     -3.531997      5.952844
  C      -5.907833     -4.450312      4.946750
  C      -5.857849     -4.090134      3.597642
  C      -5.453213     -2.812316      3.226603
  C      -5.085297     -1.890032      4.218410
  C      -4.647576     -0.539334      3.822762
  O      -4.977549     -0.071305      2.699990
  N      -3.892357      0.212168      4.673237
  C      -2.905374     -0.221897      5.464657
  C      -5.171839     -2.253319      5.570302
  C      -0.867279      7.815489      0.448261
  C      -1.184878      8.476142      1.798509
  C      -2.599910      8.180647      2.221120
  C      -3.644606      9.093548      2.022212
  C      -4.969224      8.745691      2.308178
  C      -5.278544      7.470618      2.775684
  C      -4.240529      6.556076      3.009504
  C      -4.548512      5.141525      3.373408
  O      -5.309226      4.469247      2.648524
  N      -3.936764      4.548142      4.448077
  C      -2.948043      5.080116      5.182926
  C      -2.913788      6.921397      2.744372
  C     -10.354013     -2.716539      6.522475
  C      -9.006248     -2.848733      5.811952
  C      -8.865754     -1.857349      4.687253
  C      -9.418194     -2.130977      3.428050
  C      -9.398734     -1.175859      2.409563
  C      -8.841150      0.080659      2.638152
  C      -8.241891      0.356214      3.873420
  C      -7.655045      1.711134      4.121295
  O      -8.191208      2.740726      3.709431
  N      -6.416063      1.702016      4.752162
  C      -6.172717      2.389857      5.816543
  C      -8.246900     -0.617045      4.881175
  H      -3.873772     -5.186284      7.403272
  H      -3.533064     -3.497017      7.844205
  H      -4.322992     -4.582467      9.017032
  H      -6.365569     -4.711576      7.555887
  H      -6.008532     -3.036516      7.987488
  H      -6.233508     -5.455215      5.226644
  H      -6.142870     -4.813516      2.832634
  H      -5.420778     -2.511714      2.180501
  H      -2.643451     -1.279415      5.618279
  H      -4.970068     -1.510261      6.342942
  H       0.175876      7.997522      0.158146
  H      -1.026523      6.726278      0.499853
  H      -1.524172      8.210968     -0.343733
  H      -0.480200      8.100355      2.562261
  H      -1.034823      9.564340      1.730889
  H      -3.419082     10.085499      1.624544
  H      -5.769155      9.470558      2.143396
  H      -6.312843      7.174656      2.956550
  H      -2.716769      6.152250      5.258953
  H      -2.110426      6.189188      2.877615
  H     -11.179577     -2.884507      5.822777
  H     -10.475749     -1.709630      6.950931
  H     -10.442248     -3.449038      7.334246
  H      -8.900342     -3.870912      5.412714
  H      -8.193301     -2.708950      6.536299
  H      -9.880168     -3.104862      3.247557
  H      -9.835969     -1.409390      1.437194
  H      -8.848054      0.850683      1.865887
  H      -6.984919      2.844317      6.406781
  H      -7.781143     -0.391859      5.843614
  N      -2.930391      2.306701      3.329130
  N      -3.837107      2.173140      2.261961
  H      -3.341447      2.233587      1.355203
  H      -4.574517      2.939205      2.317734
  H      -4.357039      1.138427      2.409368
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.967896280727
  N      -2.230834      0.767142      5.966937
  Mo     -3.272654      2.386216      5.082444
  N      -4.919578      2.581824      6.290094
  C      -4.824186      3.305632      7.567500
  C      -3.888489      2.601282      8.538217
  N      -2.525299      2.537516      8.006807
  C      -1.781973      1.310544      8.283504
  C      -1.212657      0.699984      6.989035
  C      -1.778563      3.790941      8.121671
  C      -1.246193      4.287541      6.763683
  N      -2.272549      4.115855      5.763068
  H      -0.332848      1.267219      6.649443
  H      -0.899931     -0.343194      7.162381
  H      -0.964645      1.476280      9.007731
  H      -2.471793      0.580798      8.728325
  H      -0.938872      5.342930      6.836891
  H      -0.365298      3.700286      6.460420
  H      -2.449674      4.560761      8.531403
  H      -0.934492      3.687489      8.826644
  H      -5.826134      3.374570      8.021347
  H      -4.484531      4.339812      7.390467
  H      -4.250925      1.575422      8.685278
  H      -3.931210      3.113574      9.519303
  C      -4.269395     -4.375583      7.974691
  C      -5.643298     -3.951852      7.433858
  C      -5.586446     -3.577043      5.974774
  C      -5.924523     -4.490105      4.964016
  C      -5.872690     -4.127424      3.614128
  C      -5.460244     -2.850943      3.247023
  C      -5.087317     -1.931766      4.242874
  C      -4.651126     -0.579338      3.847305
  O      -4.979544     -0.120222      2.720210
  N      -3.904659      0.180731      4.698094
  C      -2.916075     -0.248117      5.488876
  C      -5.171761     -2.298498      5.595812
  C      -0.867677      7.867066      0.463236
  C      -1.208558      8.516790      1.813053
  C      -2.619898      8.195191      2.230923
  C      -3.673423      9.099621      2.054878
  C      -4.992798      8.732705      2.339247
  C      -5.287775      7.447474      2.783325
  C      -4.240741      6.540031      2.992924
  C      -4.536487      5.118903      3.334585
  O      -5.289486      4.454065      2.598379
  N      -3.934076      4.523213      4.412748
  C      -2.945548      5.061344      5.145914
  C      -2.919669      6.923357      2.728698
  C     -10.304539     -2.668120      6.543071
  C      -8.967155     -2.800996      5.800891
  C      -8.847662     -1.810730      4.669290
  C      -9.415938     -2.088514      3.416804
  C      -9.409764     -1.136245      2.393800
  C      -8.850676      0.121825      2.611281
  C      -8.237312      0.401996      3.839753
  C      -7.647843      1.757769      4.077072
  O      -8.191454      2.784978      3.667129
  N      -6.406904      1.752128      4.707361
  C      -6.173856      2.417271      5.786838
  C      -8.228799     -0.568376      4.851792
  H      -3.880887     -5.242539      7.420208
  H      -3.538596     -3.556910      7.872234
  H      -4.331031     -4.646381      9.038510
  H      -6.372193     -4.765430      7.572296
  H      -6.016470     -3.092428      8.015514
  H      -6.256559     -5.493719      5.240886
  H      -6.162903     -4.847635      2.845423
  H      -5.428667     -2.547788      2.199867
  H      -2.658014     -1.304940      5.654841
  H      -4.960181     -1.558531      6.371992
  H       0.174288      8.069173      0.180092
  H      -1.006570      6.776026      0.509932
  H      -1.524113      8.252687     -0.330615
  H      -0.502721      8.153884      2.578277
  H      -1.079596      9.606942      1.748394
  H      -3.458916     10.100352      1.676971
  H      -5.799993      9.451322      2.192274
  H      -6.317917      7.137843      2.963588
  H      -2.716562      6.134431      5.215417
  H      -2.109694      6.198301      2.843488
  H     -11.149174     -2.836566      5.860267
  H     -10.417455     -1.661450      6.971362
  H     -10.375141     -3.399692      7.361548
  H      -8.869354     -3.823320      5.402267
  H      -8.136841     -2.661164      6.509447
  H      -9.877191     -3.064459      3.244968
  H      -9.856744     -1.373684      1.426514
  H      -8.866509      0.888857      1.835557
  H      -6.992209      2.869411      6.373120
  H      -7.750306     -0.340790      5.808095
  N      -2.918247      2.260505      3.333475
  N      -3.812995      2.136054      2.259909
  H      -3.306910      2.175531      1.363424
  H      -4.533103      2.923362      2.307516
  H      -4.360935      1.110223      2.400705
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.968785111298
  N      -2.223457      0.740501      5.980549
  Mo     -3.260698      2.364376      5.102103
  N      -4.905766      2.574660      6.310938
  C      -4.812427      3.289156      7.593961
  C      -3.866147      2.582534      8.553211
  N      -2.506776      2.525570      8.003345
  C      -1.755397      1.303639      8.288989
  C      -1.197429      0.680142      6.995203
  C      -1.763646      3.784271      8.117019
  C      -1.234365      4.279710      6.756629
  N      -2.262756      4.101229      5.757830
  H      -0.319294      1.243743      6.642918
  H      -0.884569     -0.361115      7.175883
  H      -0.931075      1.483931      9.002307
  H      -2.436917      0.576017      8.752003
  H      -0.930737      5.336687      6.826858
  H      -0.351438      3.695256      6.453051
  H      -2.437802      4.551676      8.524995
  H      -0.919813      3.684588      8.822822
  H      -5.813778      3.345550      8.052131
  H      -4.481148      4.328810      7.424453
  H      -4.224715      1.554041      8.696958
  H      -3.897457      3.088604      9.538975
  C      -4.302730     -4.407928      8.011737
  C      -5.670940     -3.993169      7.452185
  C      -5.596953     -3.614772      5.994924
  C      -5.918203     -4.526914      4.981277
  C      -5.852457     -4.162096      3.632601
  C      -5.444186     -2.883539      3.270324
  C      -5.087059     -1.964722      4.269452
  C      -4.652843     -0.610112      3.876702
  O      -4.977162     -0.154525      2.747496
  N      -3.910021      0.153986      4.728872
  C      -2.915406     -0.274354      5.512699
  C      -5.183927     -2.334271      5.620954
  C      -0.902699      7.915581      0.450472
  C      -1.262297      8.555410      1.799441
  C      -2.666764      8.201967      2.217562
  C      -3.736123      9.089921      2.053160
  C      -5.047508      8.697200      2.340987
  C      -5.317806      7.402960      2.780254
  C      -4.254444      6.511487      2.979609
  C      -4.527506      5.084554      3.320508
  O      -5.253179      4.404751      2.571904
  N      -3.928191      4.496847      4.406365
  C      -2.941085      5.041627      5.137504
  C      -2.942050      6.919267      2.708730
  C     -10.285867     -2.586415      6.522022
  C      -8.955037     -2.737861      5.766055
  C      -8.831050     -1.750945      4.632422
  C      -9.403741     -2.024580      3.380639
  C      -9.387330     -1.074679      2.356988
  C      -8.815772      0.177860      2.573271
  C      -8.200964      0.454254      3.801618
  C      -7.603651      1.805066      4.041582
  O      -8.132583      2.834042      3.626084
  N      -6.373155      1.790497      4.687497
  C      -6.154802      2.428978      5.787688
  C      -8.200556     -0.514449      4.813811
  H      -3.900542     -5.270861      7.462093
  H      -3.577568     -3.584898      7.920170
  H      -4.376953     -4.680729      9.073992
  H      -6.393591     -4.812231      7.578943
  H      -6.059137     -3.138575      8.029658
  H      -6.247998     -5.531619      5.254307
  H      -6.127863     -4.881792      2.861424
  H      -5.402458     -2.578409      2.224480
  H      -2.659630     -1.331124      5.682444
  H      -4.983233     -1.595571      6.399050
  H       0.135946      8.141567      0.170088
  H      -1.017962      6.821683      0.495783
  H      -1.563752      8.286170     -0.344225
  H      -0.550355      8.210409      2.565064
  H      -1.158363      9.648225      1.735054
  H      -3.540722     10.098192      1.679263
  H      -5.867930      9.402856      2.201436
  H      -6.341230      7.074263      2.965102
  H      -2.715352      6.115445      5.202921
  H      -2.119445      6.207002      2.814456
  H     -11.142354     -2.744359      5.846300
  H     -10.381667     -1.578458      6.950568
  H     -10.357664     -3.315799      7.343263
  H      -8.873310     -3.761288      5.367956
  H      -8.115048     -2.607563      6.468828
  H      -9.874298     -2.996163      3.209641
  H      -9.837144     -1.309075      1.389926
  H      -8.825073      0.943893      1.797292
  H      -6.980267      2.870850      6.372231
  H      -7.717967     -0.290808      5.769519
  N      -2.916274      2.226111      3.349456
  N      -3.828585      2.102894      2.288190
  H      -3.337404      2.139026      1.383863
  H      -4.548007      2.893032      2.347547
  H      -4.382000      1.083693      2.440401
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.969607314923
  N      -2.213289      0.715288      5.984169
  Mo     -3.246323      2.339617      5.103952
  N      -4.892290      2.569084      6.311091
  C      -4.803053      3.274931      7.597405
  C      -3.849620      2.568821      8.548802
  N      -2.493556      2.518275      7.987269
  C      -1.732430      1.302592      8.283158
  C      -1.181795      0.664883      6.993323
  C      -1.757664      3.783283      8.098020
  C      -1.227896      4.273053      6.736800
  N      -2.254181      4.084224      5.736900
  H      -0.305579      1.224375      6.630066
  H      -0.867449     -0.374246      7.183976
  H      -0.903043      1.498884      8.985904
  H      -2.404778      0.577598      8.763654
  H      -0.929462      5.331977      6.802042
  H      -0.341152      3.692241      6.437572
  H      -2.438174      4.548641      8.499040
  H      -0.916533      3.692074      8.807849
  H      -5.804182      3.320755      8.056593
  H      -4.479677      4.318756      7.434647
  H      -4.202838      1.538003      8.690534
  H      -3.872156      3.070952      9.536862
  C      -4.334178     -4.430414      8.043376
  C      -5.693354     -4.018241      7.462354
  C      -5.598386     -3.645646      6.005878
  C      -5.908622     -4.561304      4.993296
  C      -5.829269     -4.200902      3.644650
  C      -5.420589     -2.922430      3.282251
  C      -5.073892     -2.000120      4.281128
  C      -4.641779     -0.644208      3.886423
  O      -4.956232     -0.190556      2.754357
  N      -3.907569      0.123918      4.744696
  C      -2.909492     -0.301731      5.525736
  C      -5.181007     -2.366201      5.631897
  C      -0.920947      7.971357      0.475755
  C      -1.313864      8.605080      1.819896
  C      -2.712614      8.216240      2.225268
  C      -3.798185      9.087602      2.077770
  C      -5.101720      8.666961      2.361910
  C      -5.347465      7.361365      2.780904
  C      -4.267690      6.485212      2.961116
  C      -4.515861      5.050594      3.288966
  O      -5.226446      4.364335      2.532629
  N      -3.917668      4.468474      4.378766
  C      -2.935562      5.019277      5.110165
  C      -2.963573      6.919968      2.692910
  C     -10.299188     -2.499355      6.515977
  C      -8.967638     -2.672866      5.771644
  C      -8.828082     -1.700511      4.628793
  C      -9.395640     -1.982855      3.378178
  C      -9.370248     -1.041806      2.346641
  C      -8.794504      0.210283      2.553903
  C      -8.181043      0.493154      3.780518
  C      -7.579387      1.843053      4.012405
  O      -8.107208      2.871545      3.593673
  N      -6.344017      1.829079      4.655994
  C      -6.136489      2.440846      5.772672
  C      -8.189154     -0.467011      4.800446
  H      -3.924285     -5.296087      7.504341
  H      -3.607347     -3.607920      7.958008
  H      -4.423887     -4.697760      9.105253
  H      -6.417859     -4.836855      7.581838
  H      -6.089933     -3.161891      8.030565
  H      -6.242056     -5.564844      5.266729
  H      -6.096597     -4.922996      2.873511
  H      -5.372044     -2.619083      2.236768
  H      -2.655818     -1.358039      5.701271
  H      -4.988190     -1.625525      6.408888
  H       0.113907      8.226229      0.207202
  H      -1.004513      6.872923      0.523149
  H      -1.583499      8.320500     -0.330418
  H      -0.600421      8.281506      2.595997
  H      -1.239003      9.701276      1.754928
  H      -3.621394     10.105543      1.722823
  H      -5.934869      9.360206      2.237082
  H      -6.364243      7.012105      2.965184
  H      -2.713134      6.094096      5.172295
  H      -2.127555      6.221376      2.785881
  H     -11.151448     -2.657246      5.838417
  H     -10.386332     -1.485014      6.929803
  H     -10.384390     -3.216935      7.344692
  H      -8.894812     -3.701842      5.387522
  H      -8.131844     -2.542389      6.476453
  H      -9.871741     -2.953004      3.214747
  H      -9.818310     -1.282128      1.380845
  H      -8.798426      0.970591      1.771854
  H      -6.965540      2.870263      6.360808
  H      -7.708988     -0.238355      5.755041
  N      -2.897642      2.181883      3.355740
  N      -3.794388      2.045694      2.283123
  H      -3.287011      2.068345      1.388338
  H      -4.510736      2.841532      2.323751
  H      -4.358827      1.038089      2.430010
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.970360405493
  N      -2.198346      0.678833      5.984341
  Mo     -3.222875      2.305190      5.106169
  N      -4.867550      2.557903      6.311749
  C      -4.782853      3.251398      7.601658
  C      -3.819914      2.545787      8.541398
  N      -2.468707      2.502504      7.966639
  C      -1.697012      1.293068      8.270056
  C      -1.158712      0.637894      6.984374
  C      -1.741415      3.773947      8.070856
  C      -1.213211      4.257399      6.708508
  N      -2.237794      4.056693      5.709411
  H      -0.285552      1.191570      6.606682
  H      -0.842938     -0.399159      7.186598
  H      -0.860191      1.504641      8.958495
  H      -2.358849      0.572915      8.770850
  H      -0.920385      5.318145      6.767970
  H      -0.323130      3.680317      6.412877
  H      -2.429020      4.536883      8.464325
  H      -0.902264      3.693550      8.783596
  H      -5.782852      3.285909      8.062161
  H      -4.467959      4.298870      7.447275
  H      -4.165542      1.512576      8.680706
  H      -3.831600      3.043026      9.531187
  C      -4.377310     -4.435798      8.107652
  C      -5.728815     -4.020343      7.511385
  C      -5.620410     -3.665760      6.051798
  C      -5.933499     -4.591644      5.047607
  C      -5.843476     -4.247893      3.695777
  C      -5.423464     -2.975356      3.322457
  C      -5.074984     -2.043143      4.313405
  C      -4.639257     -0.691281      3.904619
  O      -4.958378     -0.242499      2.773691
  N      -3.906827      0.084820      4.760842
  C      -2.902140     -0.338881      5.535816
  C      -5.189800     -2.393375      5.666540
  C      -0.958795      8.053128      0.499706
  C      -1.387348      8.666499      1.841882
  C      -2.774716      8.228410      2.238448
  C      -3.882097      9.075708      2.115709
  C      -5.173393      8.618177      2.397960
  C      -5.385243      7.299282      2.790967
  C      -4.284069      6.444801      2.944501
  C      -4.500987      5.001100      3.254130
  O      -5.192656      4.303935      2.489787
  N      -3.900114      4.427244      4.347103
  C      -2.923252      4.985395      5.075800
  C      -2.991494      6.915333      2.677511
  C     -10.288323     -2.420272      6.477097
  C      -8.958842     -2.611007      5.735273
  C      -8.810391     -1.641875      4.590186
  C      -9.377339     -1.921262      3.339038
  C      -9.342572     -0.981214      2.305809
  C      -8.756676      0.266251      2.511923
  C      -8.143179      0.545405      3.739122
  C      -7.532524      1.890676      3.971577
  O      -8.042578      2.920625      3.542267
  N      -6.298760      1.870288      4.621469
  C      -6.105299      2.447254      5.757348
  C      -8.161623     -0.413474      4.760709
  H      -3.969815     -5.311684      7.582953
  H      -3.642540     -3.619422      8.017689
  H      -4.477507     -4.689013      9.172016
  H      -6.461329     -4.832596      7.634970
  H      -6.122680     -3.154347      8.066976
  H      -6.277559     -5.589740      5.330318
  H      -6.113154     -4.977390      2.930460
  H      -5.368488     -2.683218      2.275012
  H      -2.651596     -1.394969      5.716953
  H      -4.994679     -1.644847      6.436479
  H       0.067890      8.349001      0.242243
  H      -1.000057      6.952338      0.542142
  H      -1.625921      8.379301     -0.312693
  H      -0.669438      8.366224      2.624006
  H      -1.350657      9.765370      1.781707
  H      -3.731793     10.105078      1.783283
  H      -6.023511      9.293715      2.293107
  H      -6.392240      6.922726      2.976027
  H      -2.703185      6.061223      5.132360
  H      -2.138424      6.235552      2.751907
  H     -11.139285     -2.570605      5.799446
  H     -10.365215     -1.401943      6.885920
  H     -10.382930     -3.133532      7.308480
  H      -8.896554     -3.642934      5.355037
  H      -8.123424     -2.486998      6.439834
  H      -9.860677     -2.887938      3.176508
  H      -9.790242     -1.219176      1.339616
  H      -8.752405      1.025381      1.728576
  H      -6.940033      2.861366      6.349091
  H      -7.680881     -0.188895      5.715635
  N      -2.870805      2.129102      3.360743
  N      -3.766973      2.000079      2.288267
  H      -3.264147      2.041929      1.390914
  H      -4.490700      2.792416      2.339978
  H      -4.318597      0.999818      2.424255
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.971021723130
  N      -2.199455      0.659730      5.976846
  Mo     -3.214798      2.288879      5.100094
  N      -4.860702      2.554644      6.299530
  C      -4.782171      3.231481      7.597183
  C      -3.811441      2.526132      8.527143
  N      -2.461983      2.493645      7.946975
  C      -1.681140      1.291037      8.253903
  C      -1.153243      0.624802      6.970062
  C      -1.743040      3.769517      8.049533
  C      -1.211119      4.249421      6.688648
  N      -2.231552      4.042445      5.686633
  H      -0.282043      1.173837      6.581824
  H      -0.836079     -0.410220      7.179683
  H      -0.838802      1.513360      8.931932
  H      -2.334610      0.573899      8.768894
  H      -0.921565      5.311099      6.746148
  H      -0.318083      3.674467      6.397908
  H      -2.437945      4.529662      8.435854
  H      -0.907170      3.697856      8.767226
  H      -5.782118      3.251551      8.058408
  H      -4.478104      4.283970      7.455855
  H      -4.148083      1.489747      8.660484
  H      -3.819243      3.016363      9.519891
  C      -4.404261     -4.447146      8.153315
  C      -5.749107     -4.040257      7.537315
  C      -5.626387     -3.692560      6.076525
  C      -5.924310     -4.626530      5.075554
  C      -5.823250     -4.290940      3.722431
  C      -5.407707     -3.018238      3.345062
  C      -5.073134     -2.078161      4.332725
  C      -4.643997     -0.727170      3.913159
  O      -4.961364     -0.293140      2.777516
  N      -3.916828      0.062065      4.766788
  C      -2.908537     -0.358276      5.535794
  C      -5.198248     -2.420444      5.686837
  C      -0.971614      8.106265      0.535240
  C      -1.424413      8.698400      1.875574
  C      -2.807960      8.236847      2.255578
  C      -3.926180      9.073544      2.148540
  C      -5.212152      8.596252      2.420693
  C      -5.406950      7.268458      2.790617
  C      -4.294134      6.425026      2.927727
  C      -4.490717      4.976776      3.223114
  O      -5.163121      4.271338      2.449354
  N      -3.889033      4.407785      4.317099
  C      -2.914896      4.968559      5.047904
  C      -3.008059      6.913984      2.668059
  C     -10.264716     -2.347851      6.480601
  C      -8.941947     -2.554197      5.729873
  C      -8.794924     -1.594840      4.576528
  C      -9.371671     -1.879585      3.330326
  C      -9.337872     -0.946899      2.290369
  C      -8.744988      0.299187      2.484966
  C      -8.121903      0.583708      3.707035
  C      -7.507740      1.929471      3.927575
  O      -8.029073      2.959703      3.505694
  N      -6.272202      1.915641      4.577892
  C      -6.094199      2.456733      5.732402
  C      -8.137696     -0.368803      4.735033
  H      -3.986356     -5.324780      7.639979
  H      -3.671825     -3.629196      8.067769
  H      -4.517040     -4.694841      9.218031
  H      -6.478359     -4.855191      7.657601
  H      -6.153489     -3.173005      8.083487
  H      -6.264618     -5.624485      5.362182
  H      -6.080762     -5.026569      2.959795
  H      -5.346097     -2.730569      2.296436
  H      -2.659229     -1.413977      5.721133
  H      -5.013162     -1.665945      6.453809
  H       0.052216      8.420968      0.290765
  H      -0.994215      7.007534      0.566073
  H      -1.635108      8.429020     -0.278286
  H      -0.710037      8.403214      2.660924
  H      -1.404668      9.795923      1.826606
  H      -3.788731     10.110385      1.835264
  H      -6.071160      9.263639      2.326981
  H      -6.409042      6.876847      2.970437
  H      -2.692113      6.044111      5.101263
  H      -2.146059      6.242841      2.732397
  H     -11.123022     -2.497601      5.810801
  H     -10.330490     -1.325459      6.881008
  H     -10.358619     -3.052728      7.319090
  H      -8.890334     -3.589588      5.357618
  H      -8.099744     -2.429613      6.427080
  H      -9.861462     -2.844643      3.177032
  H      -9.792425     -1.189286      1.328042
  H      -8.741830      1.052682      1.696574
  H      -6.934935      2.850864      6.330227
  H      -7.649504     -0.141222      5.685870
  N      -2.865966      2.098151      3.356145
  N      -3.759519      1.956197      2.279377
  H      -3.251169      1.983737      1.383590
  H      -4.474070      2.758611      2.313317
  H      -4.316134      0.972438      2.425118
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.971620346691
  N      -2.191414      0.637441      5.984424
  Mo     -3.197445      2.266071      5.104929
  N      -4.847653      2.543813      6.293136
  C      -4.776855      3.206675      7.598191
  C      -3.801841      2.500191      8.523226
  N      -2.451455      2.479654      7.942739
  C      -1.661417      1.284095      8.254622
  C      -1.140181      0.608020      6.972503
  C      -1.743524      3.761563      8.046975
  C      -1.203600      4.239295      6.687890
  N      -2.217010      4.024083      5.679053
  H      -0.269937      1.153840      6.576246
  H      -0.822431     -0.425214      7.187782
  H      -0.816124      1.517010      8.925535
  H      -2.308279      0.568381      8.780262
  H      -0.918740      5.302296      6.743581
  H      -0.306046      3.666504      6.405535
  H      -2.448431      4.517426      8.423499
  H      -0.913103      3.700642      8.772804
  H      -5.777838      3.212995      8.059299
  H      -4.482462      4.264286      7.469698
  H      -4.131961      1.460477      8.649101
  H      -3.813034      2.983548      9.520052
  C      -4.410649     -4.478268      8.191892
  C      -5.751259     -4.058481      7.572324
  C      -5.624901     -3.716350      6.109425
  C      -5.928003     -4.653273      5.110094
  C      -5.825540     -4.323913      3.754935
  C      -5.405083     -3.053973      3.373824
  C      -5.067341     -2.110224      4.359163
  C      -4.639947     -0.760381      3.931960
  O      -4.959296     -0.332233      2.796918
  N      -3.915652      0.036607      4.782601
  C      -2.904503     -0.380937      5.549264
  C      -5.190588     -2.447234      5.715667
  C      -1.013367      8.168744      0.526932
  C      -1.475696      8.746439      1.870611
  C      -2.846918      8.250977      2.256248
  C      -3.979713      9.069279      2.174868
  C      -5.254320      8.565397      2.453709
  C      -5.422774      7.228590      2.805671
  C      -4.295187      6.402902      2.917858
  C      -4.467536      4.948591      3.201224
  O      -5.127728      4.239429      2.420666
  N      -3.866229      4.382130      4.296347
  C      -2.897290      4.946565      5.030280
  C      -3.020474      6.917751      2.650906
  C     -10.266892     -2.265375      6.460433
  C      -8.949368     -2.493917      5.706124
  C      -8.793497     -1.543576      4.547462
  C      -9.375602     -1.828526      3.303397
  C      -9.331350     -0.902949      2.258636
  C      -8.722821      0.336403      2.446139
  C      -8.096116      0.621290      3.666517
  C      -7.473093      1.963552      3.882051
  O      -7.978427      2.993112      3.446329
  N      -6.244743      1.947524      4.542546
  C      -6.077629      2.458205      5.713109
  C      -8.121966     -0.324613      4.699194
  H      -4.000982     -5.362640      7.682096
  H      -3.669056     -3.668926      8.105651
  H      -4.528012     -4.721083      9.257685
  H      -6.489035     -4.866221      7.693750
  H      -6.147662     -3.185136      8.116339
  H      -6.272332     -5.648829      5.400010
  H      -6.086407     -5.062210      2.993912
  H      -5.343632     -2.769831      2.322964
  H      -2.654604     -1.435804      5.738784
  H      -4.999888     -1.690065      6.480731
  H       0.001162      8.511570      0.279571
  H      -1.007744      7.068626      0.555273
  H      -1.687095      8.475956     -0.284209
  H      -0.752438      8.466709      2.653371
  H      -1.481812      9.845330      1.824054
  H      -3.863122     10.113491      1.876119
  H      -6.124822      9.218978      2.379679
  H      -6.415623      6.816684      2.991392
  H      -2.673120      6.021993      5.079157
  H      -2.148172      6.259911      2.695261
  H     -11.130555     -2.407870      5.794158
  H     -10.317772     -1.240169      6.856195
  H     -10.366502     -2.964008      7.303109
  H      -8.912183     -3.531647      5.338911
  H      -8.102750     -2.375259      6.400101
  H      -9.877424     -2.788054      3.155466
  H      -9.790150     -1.145454      1.297980
  H      -8.712314      1.085227      1.654115
  H      -6.924354      2.836726      6.313069
  H      -7.630305     -0.097353      5.648695
  N      -2.846339      2.055937      3.362731
  N      -3.741471      1.913740      2.287361
  H      -3.231909      1.926317      1.392602
  H      -4.440724      2.731865      2.314058
  H      -4.307425      0.949631      2.438465
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.972132353923
  N      -2.205928      0.617827      5.981982
  Mo     -3.194969      2.249236      5.099957
  N      -4.845969      2.545080      6.274767
  C      -4.779581      3.189668      7.589429
  C      -3.800932      2.476672      8.506750
  N      -2.450025      2.466426      7.927822
  C      -1.653785      1.275668      8.243014
  C      -1.146605      0.588643      6.960739
  C      -1.750875      3.752179      8.035551
  C      -1.199974      4.226041      6.679197
  N      -2.206621      4.007148      5.663030
  H      -0.276658      1.128072      6.553656
  H      -0.832068     -0.444488      7.179267
  H      -0.803126      1.515812      8.904321
  H      -2.294745      0.563121      8.780834
  H      -0.915617      5.289278      6.732272
  H      -0.300556      3.650856      6.407111
  H      -2.464166      4.505314      8.400123
  H      -0.927866      3.700210      8.770813
  H      -5.780122      3.180419      8.052676
  H      -4.495736      4.252614      7.477602
  H      -4.127552      1.434163      8.622181
  H      -3.816906      2.949614      9.508844
  C      -4.452427     -4.475231      8.231793
  C      -5.788782     -4.069683      7.594499
  C      -5.650107     -3.733917      6.130853
  C      -5.930909     -4.678752      5.134734
  C      -5.814197     -4.356524      3.779094
  C      -5.402217     -3.085497      3.394465
  C      -5.087657     -2.133170      4.376350
  C      -4.665867     -0.781765      3.944068
  O      -4.975369     -0.358241      2.806345
  N      -3.941852      0.020975      4.791743
  C      -2.928355     -0.397832      5.554706
  C      -5.223398     -2.464012      5.733472
  C      -1.020067      8.231651      0.538228
  C      -1.498249      8.795847      1.883996
  C      -2.861088      8.273025      2.265240
  C      -4.005016      9.076606      2.205035
  C      -5.271621      8.550173      2.478536
  C      -5.420669      7.204683      2.804534
  C      -4.281521      6.393843      2.897538
  C      -4.433837      4.934136      3.164305
  O      -5.070308      4.225277      2.365695
  N      -3.841952      4.365818      4.262214
  C      -2.878075      4.929170      5.002584
  C      -3.015176      6.930665      2.635468
  C     -10.212361     -2.252149      6.472823
  C      -8.897530     -2.464313      5.705268
  C      -8.763275     -1.513327      4.541473
  C      -9.354906     -1.804125      3.303885
  C      -9.329593     -0.878102      2.255583
  C      -8.728472      0.366423      2.432727
  C      -8.092214      0.656738      3.646490
  C      -7.476728      2.003594      3.852842
  O      -7.981909      3.026944      3.404670
  N      -6.243914      1.995731      4.507997
  C      -6.076414      2.472877      5.690678
  C      -8.100926     -0.288793      4.682763
  H      -4.030189     -5.359418      7.732726
  H      -3.716586     -3.661460      8.149388
  H      -4.580550     -4.713118      9.297564
  H      -6.519385     -4.883148      7.712950
  H      -6.198318     -3.197024      8.128794
  H      -6.267143     -5.675703      5.427694
  H      -6.055079     -5.102038      3.021259
  H      -5.326998     -2.807003      2.343341
  H      -2.679553     -1.452663      5.747333
  H      -5.045930     -1.701670      6.494939
  H      -0.012124      8.596706      0.293381
  H      -0.990547      7.130516      0.563161
  H      -1.698426      8.527837     -0.274133
  H      -0.772022      8.526980      2.667970
  H      -1.526568      9.895228      1.840981
  H      -3.903934     10.127698      1.927343
  H      -6.150721      9.192826      2.420993
  H      -6.406810      6.775352      2.986680
  H      -2.645760      6.002949      5.045089
  H      -2.135429      6.282996      2.663668
  H     -11.081077     -2.406942      5.816170
  H     -10.273610     -1.227237      6.865521
  H     -10.294419     -2.951498      7.319873
  H      -8.849401     -3.501963      5.341220
  H      -8.046433     -2.332681      6.390059
  H      -9.850220     -2.768111      3.163712
  H      -9.796183     -1.125011      1.300150
  H      -8.731965      1.115541      1.637878
  H      -6.922890      2.829962      6.302724
  H      -7.601015     -0.057940      5.626904
  N      -2.845682      2.014235      3.358890
  N      -3.739524      1.883302      2.278376
  H      -3.224050      1.883374      1.386830
  H      -4.422188      2.720259      2.296538
  H      -4.310792      0.941041      2.424411
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.972622611254
  N      -2.195875      0.595345      5.983445
  Mo     -3.178642      2.223789      5.096463
  N      -4.833130      2.527916      6.257496
  C      -4.772083      3.162458      7.578437
  C      -3.791694      2.447563      8.492456
  N      -2.438665      2.447648      7.918074
  C      -1.633756      1.263231      8.237966
  C      -1.131184      0.569618      6.956738
  C      -1.750999      3.739040      8.030671
  C      -1.190223      4.211487      6.678220
  N      -2.188702      3.986816      5.655449
  H      -0.263459      1.107480      6.543025
  H      -0.815343     -0.462945      7.176835
  H      -0.781479      1.513101      8.892574
  H      -2.267466      0.550637      8.784267
  H      -0.909389      5.275565      6.730174
  H      -0.287546      3.637008      6.415178
  H      -2.474345      4.487861      8.384708
  H      -0.935256      3.696799      8.774724
  H      -5.772713      3.141053      8.042351
  H      -4.497020      4.228412      7.476494
  H      -4.115115      1.402997      8.599286
  H      -3.815777      2.913095      9.498154
  C      -4.464660     -4.477761      8.272585
  C      -5.796532     -4.074861      7.625510
  C      -5.650000     -3.750580      6.160684
  C      -5.927432     -4.702845      5.171104
  C      -5.804073     -4.391745      3.813911
  C      -5.389892     -3.123895      3.421054
  C      -5.078782     -2.163662      4.396457
  C      -4.656854     -0.813945      3.955225
  O      -4.970083     -0.394616      2.818012
  N      -3.935019     -0.005720      4.800135
  C      -2.920327     -0.421207      5.562093
  C      -5.220133     -2.483970      5.755313
  C      -1.055420      8.315152      0.543636
  C      -1.540655      8.854827      1.895210
  C      -2.889693      8.296131      2.274815
  C      -4.050910      9.076721      2.226645
  C      -5.305500      8.520904      2.496849
  C      -5.425613      7.168391      2.808917
  C      -4.269505      6.379483      2.889731
  C      -4.396958      4.912946      3.139936
  O      -5.018646      4.203795      2.327835
  N      -3.811997      4.340724      4.239170
  C      -2.853497      4.905922      4.985280
  C      -3.014585      6.945518      2.630260
  C     -10.229911     -2.184336      6.463178
  C      -8.920522     -2.416282      5.693990
  C      -8.777621     -1.475023      4.525599
  C      -9.376588     -1.767541      3.291470
  C      -9.340400     -0.851433      2.237840
  C      -8.722690      0.385915      2.406342
  C      -8.080344      0.678052      3.616933
  C      -7.449311      2.019867      3.812079
  O      -7.945485      3.045023      3.355920
  N      -6.223562      2.010158      4.475569
  C      -6.062738      2.465658      5.667461
  C      -8.098371     -0.258628      4.658445
  H      -4.041663     -5.366180      7.782392
  H      -3.726773     -3.665934      8.188804
  H      -4.599659     -4.707524      9.338741
  H      -6.528561     -4.886754      7.746349
  H      -6.207342     -3.197795      8.150680
  H      -6.266759     -5.697241      5.470172
  H      -6.041970     -5.143787      3.061186
  H      -5.309307     -2.854515      2.368492
  H      -2.667633     -1.474592      5.757320
  H      -5.044238     -1.716068      6.510738
  H      -0.058022      8.707408      0.300312
  H      -0.999583      7.216127      0.556214
  H      -1.744690      8.602542     -0.263156
  H      -0.804626      8.598125      2.675039
  H      -1.595996      9.953152      1.860946
  H      -3.972900     10.133476      1.959635
  H      -6.198321      9.146113      2.447059
  H      -6.402528      6.716656      2.987065
  H      -2.618930      5.979584      5.022957
  H      -2.121672      6.314539      2.648469
  H     -11.102406     -2.333501      5.809293
  H     -10.278014     -1.157401      6.852888
  H     -10.317056     -2.877994      7.312496
  H      -8.885232     -3.455976      5.333869
  H      -8.065462     -2.289624      6.375957
  H      -9.884864     -2.725678      3.158044
  H      -9.811612     -1.100009      1.285097
  H      -8.717386      1.127857      1.607397
  H      -6.912176      2.814316      6.280886
  H      -7.592304     -0.027185      5.599912
  N      -2.824660      1.978623      3.359316
  N      -3.713890      1.854547      2.274338
  H      -3.193073      1.834315      1.386092
  H      -4.383622      2.704780      2.278136
  H      -4.291756      0.922980      2.423498
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.972968679790
  N      -2.196942      0.580396      5.977368
  Mo     -3.176397      2.206709      5.092207
  N      -4.823916      2.521383      6.250786
  C      -4.761944      3.144755      7.577151
  C      -3.772999      2.427789      8.478682
  N      -2.423917      2.438542      7.898292
  C      -1.608037      1.260388      8.219358
  C      -1.120819      0.557580      6.937465
  C      -1.747451      3.736304      8.011257
  C      -1.184376      4.205631      6.660257
  N      -2.179906      3.974370      5.637900
  H      -0.258723      1.092285      6.509889
  H      -0.803341     -0.474428      7.158465
  H      -0.748851      1.522253      8.857815
  H      -2.228338      0.549748      8.782186
  H      -0.907170      5.270612      6.708275
  H      -0.280363      3.631661      6.402111
  H      -2.479061      4.480829      8.356021
  H      -0.936897      3.703967      8.760051
  H      -5.758319      3.109258      8.047002
  H      -4.498046      4.213115      7.483694
  H      -4.091992      1.381410      8.577447
  H      -3.796742      2.884081      9.487399
  C      -4.472647     -4.472093      8.315532
  C      -5.805151     -4.070504      7.668369
  C      -5.660478     -3.757008      6.201016
  C      -5.942070     -4.716019      5.217709
  C      -5.819464     -4.415356      3.857506
  C      -5.404025     -3.150500      3.455245
  C      -5.091589     -2.182751      4.424424
  C      -4.675716     -0.833459      3.974568
  O      -5.000961     -0.417299      2.841957
  N      -3.949673     -0.021737      4.814090
  C      -2.926842     -0.436257      5.566360
  C      -5.229577     -2.493346      5.786246
  C      -1.075307      8.361724      0.568829
  C      -1.570522      8.882752      1.924395
  C      -2.914841      8.307508      2.293194
  C      -4.084057      9.077252      2.256764
  C      -5.332646      8.504931      2.519407
  C      -5.438620      7.147067      2.813779
  C      -4.273844      6.369699      2.880366
  C      -4.383002      4.899302      3.116309
  O      -4.992188      4.190776      2.291978
  N      -3.798858      4.322964      4.214030
  C      -2.841178      4.889976      4.960159
  C      -3.026088      6.951780      2.626918
  C     -10.223852     -2.163042      6.429683
  C      -8.911905     -2.389650      5.666576
  C      -8.767852     -1.446373      4.499893
  C      -9.368075     -1.735820      3.265981
  C      -9.329297     -0.818997      2.212885
  C      -8.705297      0.415187      2.381177
  C      -8.062519      0.704425      3.591770
  C      -7.422252      2.042531      3.783147
  O      -7.894459      3.066373      3.302504
  N      -6.207180      2.029066      4.460809
  C      -6.052558      2.464704      5.660299
  C      -8.085222     -0.232169      4.633402
  H      -4.052884     -5.364839      7.830070
  H      -3.732422     -3.662290      8.225721
  H      -4.606921     -4.694265      9.383552
  H      -6.538801     -4.880734      7.795605
  H      -6.213336     -3.189029      8.188483
  H      -6.283897     -5.707918      5.523593
  H      -6.059906     -5.173482      3.109202
  H      -5.323141     -2.890151      2.399841
  H      -2.669010     -1.488328      5.761584
  H      -5.050486     -1.719807      6.536088
  H      -0.081052      8.764998      0.331658
  H      -1.008064      7.264235      0.569995
  H      -1.765925      8.651233     -0.235269
  H      -0.833784      8.626360      2.702720
  H      -1.638571      9.979233      1.900333
  H      -4.016857     10.138238      2.005692
  H      -6.232106      9.121539      2.478603
  H      -6.410488      6.682737      2.986978
  H      -2.604820      5.963581      4.990781
  H      -2.126830      6.329118      2.635890
  H     -11.091056     -2.314458      5.772342
  H     -10.277546     -1.136359      6.820724
  H     -10.311946     -2.858662      7.276692
  H      -8.871079     -3.429262      5.305289
  H      -8.060990     -2.260655      6.351304
  H      -9.879221     -2.692406      3.132194
  H      -9.801061     -1.065341      1.260170
  H      -8.695184      1.156773      1.582197
  H      -6.903597      2.799706      6.278189
  H      -7.577997     -0.003774      5.574473
  N      -2.821075      1.951057      3.354604
  N      -3.712772      1.819371      2.271171
  H      -3.188234      1.749852      1.388090
  H      -4.357412      2.691292      2.247729
  H      -4.316026      0.908649      2.440367
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.973319217483
  N      -2.204108      0.566855      5.989507
  Mo     -3.167583      2.189525      5.086345
  N      -4.824196      2.527572      6.224770
  C      -4.771051      3.147127      7.553436
  C      -3.789154      2.427717      8.461922
  N      -2.434352      2.439656      7.894312
  C      -1.617672      1.265239      8.228086
  C      -1.129761      0.548638      6.953355
  C      -1.762773      3.740265      8.006440
  C      -1.181438      4.196484      6.659310
  N      -2.165467      3.959312      5.627217
  H      -0.264956      1.075565      6.521878
  H      -0.815681     -0.481752      7.183675
  H      -0.757514      1.537016      8.861886
  H      -2.235747      0.561280      8.801514
  H      -0.902524      5.261315      6.701455
  H      -0.275074      3.618796      6.417770
  H      -2.502296      4.485796      8.331017
  H      -0.964810      3.717080      8.769230
  H      -5.771604      3.109645      8.015483
  H      -4.506785      4.214807      7.463535
  H      -4.109932      1.381694      8.554148
  H      -3.822375      2.880071      9.471880
  C      -4.471424     -4.514926      8.314287
  C      -5.803149     -4.110775      7.666722
  C      -5.656054     -3.787964      6.201266
  C      -5.931528     -4.744049      5.213086
  C      -5.803538     -4.438386      3.854188
  C      -5.390448     -3.170684      3.458044
  C      -5.086674     -2.204258      4.431842
  C      -4.675486     -0.852116      3.984094
  O      -4.990269     -0.441061      2.846664
  N      -3.954574     -0.037333      4.827572
  C      -2.935278     -0.450274      5.583142
  C      -5.228651     -2.519844      5.792616
  C      -1.072673      8.439349      0.583045
  C      -1.587190      8.932679      1.942184
  C      -2.920819      8.325258      2.296917
  C      -4.103868      9.073616      2.268227
  C      -5.341978      8.475656      2.520078
  C      -5.424238      7.113333      2.795750
  C      -4.245876      6.355836      2.853006
  C      -4.334108      4.881604      3.073459
  O      -4.924931      4.171824      2.235451
  N      -3.762733      4.303851      4.176586
  C      -2.812491      4.871665      4.932689
  C      -3.007885      6.963482      2.610481
  C     -10.224592     -2.122147      6.461720
  C      -8.914031     -2.349566      5.699312
  C      -8.777101     -1.418870      4.522013
  C      -9.390639     -1.718374      3.297060
  C      -9.360362     -0.811568      2.234404
  C      -8.729064      0.421452      2.383751
  C      -8.071773      0.719657      3.584699
  C      -7.419738      2.055548      3.750014
  O      -7.885966      3.073526      3.247520
  N      -6.201294      2.050747      4.425337
  C      -6.050645      2.477373      5.627024
  C      -8.088333     -0.206099      4.636537
  H      -4.049333     -5.403943      7.823664
  H      -3.732234     -3.704025      8.231725
  H      -4.607607     -4.744020      9.380810
  H      -6.535066     -4.923490      7.787193
  H      -6.214627     -3.233308      8.191923
  H      -6.271203     -5.738260      5.513674
  H      -6.037639     -5.194910      3.101808
  H      -5.305525     -2.907582      2.403010
  H      -2.677711     -1.501251      5.785344
  H      -5.054720     -1.748045      6.546561
  H      -0.086867      8.867724      0.356528
  H      -0.978953      7.344138      0.571239
  H      -1.766593      8.721958     -0.221555
  H      -0.848239      8.684500      2.721564
  H      -1.679950     10.027421      1.930070
  H      -4.055159     10.138317      2.033177
  H      -6.252217      9.076049      2.486470
  H      -6.388050      6.630011      2.961455
  H      -2.570767      5.944197      4.956468
  H      -2.097291      6.357919      2.612730
  H     -11.091401     -2.286168      5.808754
  H     -10.282618     -1.091736      6.839981
  H     -10.307639     -2.808139      7.316251
  H      -8.868551     -3.393022      5.350887
  H      -8.062977     -2.208158      6.379606
  H      -9.906708     -2.674352      3.178257
  H      -9.843318     -1.065083      1.288913
  H      -8.723653      1.155338      1.576867
  H      -6.904013      2.811723      6.243538
  H      -7.571070      0.028624      5.569704
  N      -2.804188      1.914509      3.354343
  N      -3.695339      1.801988      2.268818
  H      -3.172054      1.723748      1.384222
  H      -4.335715      2.680286      2.244571
  H      -4.303610      0.899660      2.437478
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.973622788694
  N      -2.207599      0.544863      5.996422
  Mo     -3.159079      2.166012      5.082306
  N      -4.818650      2.525240      6.211957
  C      -4.770202      3.139013      7.542982
  C      -3.790697      2.415950      8.451349
  N      -2.434932      2.430609      7.886647
  C      -1.616447      1.259039      8.228781
  C      -1.132710      0.529211      6.959667
  C      -1.766616      3.733893      7.995930
  C      -1.174288      4.179887      6.650355
  N      -2.151720      3.936390      5.612955
  H      -0.265891      1.048720      6.522788
  H      -0.822916     -0.500766      7.198273
  H      -0.752754      1.540041      8.854354
  H      -2.230812      0.561903      8.814859
  H      -0.894484      5.244949      6.687468
  H      -0.266209      3.600538      6.419393
  H      -2.511799      4.479873      8.305688
  H      -0.977462      3.718066      8.767900
  H      -5.772749      3.099903      8.000231
  H      -4.503935      4.207166      7.456741
  H      -4.111207      1.368890      8.536600
  H      -3.824790      2.863039      9.463925
  C      -4.503338     -4.506068      8.335170
  C      -5.831674     -4.118609      7.673147
  C      -5.671901     -3.800986      6.209099
  C      -5.924511     -4.763680      5.225098
  C      -5.782349     -4.462594      3.867685
  C      -5.378139     -3.192911      3.469344
  C      -5.095138     -2.220736      4.440160
  C      -4.683963     -0.868396      3.991443
  O      -4.995631     -0.454445      2.854294
  N      -3.962827     -0.055402      4.838876
  C      -2.943037     -0.471323      5.594006
  C      -5.251911     -2.531453      5.798601
  C      -1.091458      8.520105      0.596323
  C      -1.620703      8.977212      1.961954
  C      -2.942331      8.336008      2.304239
  C      -4.138188      9.064371      2.287606
  C      -5.365206      8.441818      2.532873
  C      -5.423845      7.074745      2.790813
  C      -4.233017      6.335063      2.834885
  C      -4.303478      4.857719      3.042008
  O      -4.887879      4.147765      2.199003
  N      -3.735069      4.278125      4.145781
  C      -2.789568      4.845994      4.906048
  C      -3.005141      6.966741      2.597831
  C     -10.194135     -2.084604      6.485957
  C      -8.893742     -2.316685      5.701396
  C      -8.773261     -1.388463      4.519225
  C      -9.408789     -1.686122      3.303535
  C      -9.385197     -0.783905      2.236771
  C      -8.740367      0.443633      2.372866
  C      -8.063909      0.740858      3.564507
  C      -7.395275      2.070028      3.712904
  O      -7.848930      3.088522      3.196223
  N      -6.183017      2.062634      4.398520
  C      -6.041288      2.478541      5.606018
  C      -8.072833     -0.181175      4.620297
  H      -4.068072     -5.392771      7.853286
  H      -3.771727     -3.688107      8.254910
  H      -4.647200     -4.731663      9.400881
  H      -6.555917     -4.938006      7.790846
  H      -6.256501     -3.243395      8.189711
  H      -6.256494     -5.759392      5.527226
  H      -5.996491     -5.223787      3.118576
  H      -5.281181     -2.934048      2.415956
  H      -2.687732     -1.522140      5.800015
  H      -5.094590     -1.755567      6.549403
  H      -0.115701      8.976332      0.380755
  H      -0.970470      7.427837      0.565917
  H      -1.790068      8.798971     -0.205796
  H      -0.878111      8.732918      2.739420
  H      -1.737282     10.070471      1.967545
  H      -4.107849     10.133464      2.067421
  H      -6.285804      9.026963      2.508633
  H      -6.379221      6.573639      2.952986
  H      -2.545052      5.918015      4.925286
  H      -2.084023      6.377371      2.590211
  H     -11.074285     -2.247747      5.845663
  H     -10.244746     -1.052887      6.864053
  H     -10.264022     -2.768394      7.344607
  H      -8.854591     -3.361232      5.354055
  H      -8.029727     -2.175232      6.369693
  H      -9.933808     -2.638431      3.194795
  H      -9.883675     -1.036587      1.298269
  H      -8.738694      1.173877      1.562678
  H      -6.898972      2.806667      6.219755
  H      -7.538318      0.050698      5.545559
  N      -2.780451      1.872239      3.357523
  N      -3.661578      1.763650      2.265531
  H      -3.132044      1.670318      1.386731
  H      -4.295051      2.649539      2.228863
  H      -4.280411      0.872153      2.431966
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.973907309869
  N      -2.211433      0.527799      6.004946
  Mo     -3.150284      2.148736      5.080006
  N      -4.814468      2.529387      6.197496
  C      -4.771788      3.133467      7.533244
  C      -3.795768      2.404971      8.441359
  N      -2.437434      2.424115      7.882308
  C      -1.616681      1.256538      8.232262
  C      -1.137064      0.514235      6.968666
  C      -1.771769      3.729091      7.990822
  C      -1.165997      4.164945      6.648265
  N      -2.135953      3.917358      5.604216
  H      -0.267189      1.025757      6.527348
  H      -0.832237     -0.515264      7.215679
  H      -0.749542      1.546882      8.849238
  H      -2.226894      0.565910      8.831179
  H      -0.883652      5.229755      6.681642
  H      -0.256702      3.583024      6.428562
  H      -2.522079      4.475834      8.285412
  H      -0.992600      3.719526      8.772964
  H      -5.776863      3.092147      7.984474
  H      -4.503726      4.202876      7.454403
  H      -4.114902      1.356260      8.517204
  H      -3.832729      2.844675      9.457722
  C      -4.511580     -4.521520      8.345489
  C      -5.840553     -4.130866      7.685532
  C      -5.682092     -3.812567      6.221173
  C      -5.937374     -4.775868      5.236494
  C      -5.796547     -4.475475      3.878442
  C      -5.390719     -3.205786      3.480534
  C      -5.105217     -2.232782      4.452289
  C      -4.690257     -0.881251      4.001917
  O      -5.006848     -0.465102      2.868108
  N      -3.970399     -0.068490      4.853000
  C      -2.950387     -0.487412      5.605742
  C      -5.260693     -2.542955      5.810928
  C      -1.110059      8.595271      0.608903
  C      -1.651782      9.017365      1.980559
  C      -2.962069      8.346066      2.309171
  C      -4.170172      9.054943      2.302193
  C      -5.386479      8.408483      2.539110
  C      -5.421260      7.037146      2.780856
  C      -4.217736      6.316201      2.814677
  C      -4.268215      4.837229      3.012888
  O      -4.834212      4.121825      2.162176
  N      -3.703302      4.258949      4.118351
  C      -2.762488      4.825930      4.885814
  C      -3.000942      6.970927      2.583631
  C     -10.177923     -2.053536      6.495129
  C      -8.876694     -2.278769      5.711522
  C      -8.764266     -1.358870      4.522756
  C      -9.410386     -1.662911      3.315512
  C      -9.390790     -0.768912      2.242346
  C      -8.738783      0.456449      2.363308
  C      -8.052025      0.759950      3.546301
  C      -7.373060      2.085563      3.672690
  O      -7.811412      3.096418      3.127966
  N      -6.164600      2.084023      4.367483
  C      -6.033157      2.489568      5.580355
  C      -8.057442     -0.154201      4.608733
  H      -4.078197     -5.408559      7.861829
  H      -3.778487     -3.704630      8.265205
  H      -4.654046     -4.747938      9.411362
  H      -6.566220     -4.949651      7.803500
  H      -6.263408     -3.255497      8.204054
  H      -6.270553     -5.771609      5.538322
  H      -6.013080     -5.236949      3.128225
  H      -5.293668     -2.948224      2.426616
  H      -2.697429     -1.538170      5.814680
  H      -5.101930     -1.766808      6.562536
  H      -0.143679      9.076221      0.403353
  H      -0.964977      7.505981      0.560772
  H      -1.812458      8.872078     -0.190191
  H      -0.906597      8.774462      2.755861
  H      -1.788447     10.108599      2.005063
  H      -4.157743     10.127939      2.095217
  H      -6.317542      8.978277      2.521779
  H      -6.367984      6.518295      2.938591
  H      -2.513152      5.896954      4.901596
  H      -2.069334      6.398032      2.567545
  H     -11.056906     -2.229692      5.857776
  H     -10.237308     -1.019417      6.863908
  H     -10.241220     -2.731210      7.359201
  H      -8.828178     -3.325752      5.374002
  H      -8.013935     -2.123628      6.376732
  H      -9.939572     -2.614173      3.218212
  H      -9.896531     -1.026721      1.310369
  H      -8.738155      1.180032      1.547525
  H      -6.895403      2.814131      6.189525
  H      -7.513042      0.080019      5.526890
  N      -2.766475      1.840583      3.357133
  N      -3.645377      1.731331      2.260692
  H      -3.112761      1.611006      1.388500
  H      -4.264589      2.627951      2.202650
  H      -4.280800      0.854169      2.434487
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.974146577822
  N      -2.217549      0.515305      6.015133
  Mo     -3.144157      2.132975      5.071551
  N      -4.811888      2.537854      6.175874
  C      -4.774304      3.144472      7.509626
  C      -3.803972      2.416339      8.423480
  N      -2.443250      2.430199      7.871033
  C      -1.624216      1.266490      8.235906
  C      -1.147056      0.505555      6.982943
  C      -1.775900      3.733886      7.973601
  C      -1.159411      4.154292      6.632513
  N      -2.123578      3.900882      5.585032
  H      -0.272268      1.005464      6.538465
  H      -0.850091     -0.522896      7.243501
  H      -0.754879      1.564842      8.845312
  H      -2.233838      0.586898      8.847570
  H      -0.872903      5.217982      6.658143
  H      -0.250878      3.567004      6.424213
  H      -2.526962      4.485169      8.254087
  H      -1.004145      3.729234      8.762756
  H      -5.781783      3.108715      7.955504
  H      -4.502238      4.212218      7.428338
  H      -4.123772      1.368474      8.499716
  H      -3.843624      2.857820      9.438522
  C      -4.514464     -4.536659      8.353239
  C      -5.841849     -4.152606      7.686307
  C      -5.677148     -3.831201      6.223242
  C      -5.922989     -4.794237      5.235782
  C      -5.777970     -4.490784      3.878649
  C      -5.376980     -3.218511      3.484612
  C      -5.101869     -2.245707      4.459180
  C      -4.693030     -0.892702      4.011334
  O      -5.002727     -0.482261      2.873076
  N      -3.976382     -0.079641      4.864328
  C      -2.959045     -0.499735      5.620049
  C      -5.260295     -2.559161      5.816885
  C      -1.113443      8.658879      0.647325
  C      -1.674400      9.043748      2.022485
  C      -2.977319      8.347774      2.325828
  C      -4.195151      9.039194      2.325159
  C      -5.403730      8.372077      2.543607
  C      -5.419540      6.997603      2.761633
  C      -4.205843      6.293972      2.787715
  C      -4.239227      4.814338      2.975416
  O      -4.794493      4.096390      2.120409
  N      -3.676452      4.238671      4.082347
  C      -2.739141      4.806475      4.853817
  C      -2.997807      6.968792      2.572762
  C     -10.171757     -2.020915      6.519593
  C      -8.875671     -2.247577      5.728120
  C      -8.772826     -1.333949      4.534140
  C      -9.445257     -1.635381      3.339578
  C      -9.433438     -0.747307      2.261365
  C      -8.760507      0.468251      2.364034
  C      -8.048642      0.769739      3.534097
  C      -7.351789      2.088060      3.635428
  O      -7.758972      3.084936      3.050510
  N      -6.149469      2.090402      4.340460
  C      -6.026009      2.501995      5.550673
  C      -8.048656     -0.138197      4.602099
  H      -4.072873     -5.420050      7.870358
  H      -3.786171     -3.715265      8.278372
  H      -4.661095     -4.766341      9.417775
  H      -6.563189     -4.975619      7.799489
  H      -6.272648     -3.280646      8.203900
  H      -6.252311     -5.792257      5.534541
  H      -5.988292     -5.251853      3.125768
  H      -5.276181     -2.958840      2.431066
  H      -2.710121     -1.550098      5.835172
  H      -5.110286     -1.783453      6.570533
  H      -0.153842      9.160302      0.459595
  H      -0.947513      7.573503      0.579298
  H      -1.814000      8.939264     -0.152383
  H      -0.932210      8.795041      2.798940
  H      -1.826806     10.131846      2.069737
  H      -4.195980     10.114802      2.139642
  H      -6.342818      8.927935      2.532813
  H      -6.359353      6.463146      2.908393
  H      -2.485001      5.876496      4.863145
  H      -2.057407      6.411470      2.550910
  H     -11.054458     -2.201261      5.888603
  H     -10.230373     -0.985049      6.884514
  H     -10.228423     -2.695026      7.386827
  H      -8.827711     -3.296454      5.395519
  H      -8.008330     -2.087214      6.386151
  H      -9.989338     -2.579620      3.256235
  H      -9.960455     -1.002548      1.339417
  H      -8.764553      1.187655      1.544053
  H      -6.891033      2.836673      6.151049
  H      -7.483542      0.091996      5.509768
  N      -2.749722      1.807515      3.353766
  N      -3.623818      1.698860      2.253746
  H      -3.088428      1.555955      1.386284
  H      -4.228357      2.604935      2.175198
  H      -4.275268      0.830751      2.438712
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.974354488470
  N      -2.217750      0.495627      6.026209
  Mo     -3.127634      2.111009      5.063061
  N      -4.800139      2.540173      6.149881
  C      -4.773365      3.146891      7.483372
  C      -3.810090      2.418652      8.403986
  N      -2.445405      2.429167      7.860624
  C      -1.628372      1.268812      8.241102
  C      -1.152806      0.488328      6.999165
  C      -1.777751      3.732812      7.958430
  C      -1.146797      4.138406      6.619854
  N      -2.102372      3.877985      5.566100
  H      -0.271328      0.975443      6.553471
  H      -0.866378     -0.539517      7.273793
  H      -0.757586      1.574532      8.844181
  H      -2.238386      0.599958      8.864477
  H      -0.856590      5.201115      6.637936
  H      -0.238402      3.545915      6.425605
  H      -2.530447      4.488221      8.223185
  H      -1.014937      3.734764      8.756138
  H      -5.784224      3.113215      7.921725
  H      -4.499423      4.214340      7.404238
  H      -4.130217      1.370878      8.479067
  H      -3.855712      2.861044      9.418448
  C      -4.544021     -4.544099      8.361015
  C      -5.868562     -4.156656      7.688806
  C      -5.697953     -3.838013      6.225626
  C      -5.946277     -4.801459      5.236936
  C      -5.795936     -4.499825      3.879912
  C      -5.386133     -3.229302      3.487324
  C      -5.108586     -2.256203      4.462972
  C      -4.691647     -0.904851      4.016000
  O      -4.991873     -0.494252      2.875200
  N      -3.976590     -0.093977      4.871691
  C      -2.963602     -0.517514      5.633319
  C      -5.272749     -2.568218      5.820517
  C      -1.134147      8.754305      0.684542
  C      -1.715588      9.089694      2.064683
  C      -3.003968      8.356141      2.342640
  C      -4.236573      9.020512      2.348406
  C      -5.431494      8.322960      2.547184
  C      -5.417359      6.944587      2.740943
  C      -4.188820      6.267179      2.759863
  C      -4.197618      4.785421      2.933781
  O      -4.737697      4.065373      2.071612
  N      -3.636219      4.212130      4.042990
  C      -2.706106      4.780743      4.820199
  C      -2.994918      6.971816      2.561929
  C     -10.147188     -1.979988      6.547495
  C      -8.854407     -2.210097      5.755219
  C      -8.760407     -1.311268      4.550624
  C      -9.458836     -1.616824      3.372504
  C      -9.454617     -0.741252      2.284618
  C      -8.762469      0.465196      2.360896
  C      -8.025475      0.770829      3.514139
  C      -7.309782      2.081150      3.582853
  O      -7.705327      3.071432      2.973564
  N      -6.115795      2.089768      4.301491
  C      -6.007099      2.502920      5.512915
  C      -8.019305     -0.124871      4.591908
  H      -4.103067     -5.429671      7.880596
  H      -3.812759     -3.724619      8.287781
  H      -4.694819     -4.772122      9.425470
  H      -6.593450     -4.977373      7.800579
  H      -6.298238     -3.282316      8.204180
  H      -6.281470     -5.798434      5.534717
  H      -6.009047     -5.261070      3.125872
  H      -5.280999     -2.971104      2.433499
  H      -2.721394     -1.568069      5.854378
  H      -5.120972     -1.792273      6.575098
  H      -0.187351      9.286851      0.516576
  H      -0.937160      7.675869      0.591346
  H      -1.835503      9.035306     -0.113972
  H      -0.973745      8.838166      2.840584
  H      -1.893530     10.172679      2.139266
  H      -4.259730     10.099537      2.184213
  H      -6.382665      8.857732      2.541579
  H      -6.345790      6.387062      2.874519
  H      -2.446970      5.849660      4.824254
  H      -2.042036      6.436624      2.534079
  H     -11.030149     -2.171887      5.922298
  H     -10.208247     -0.940309      6.899846
  H     -10.198814     -2.643629      7.421731
  H      -8.803507     -3.262757      5.435885
  H      -7.985516     -2.036272      6.406106
  H     -10.017838     -2.553930      3.309628
  H     -10.002185     -0.999330      1.375621
  H      -8.770488      1.174990      1.533136
  H      -6.877599      2.840686      6.102497
  H      -7.435177      0.106941      5.486080
  N      -2.719792      1.764989      3.351539
  N      -3.589649      1.665226      2.248003
  H      -3.053339      1.507005      1.382242
  H      -4.178195      2.584777      2.160061
  H      -4.256410      0.810297      2.435363
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.974561716571
  N      -2.217291      0.477333      6.035561
  Mo     -3.111403      2.091097      5.053674
  N      -4.790891      2.539818      6.121568
  C      -4.773527      3.146368      7.455071
  C      -3.824313      2.414719      8.387447
  N      -2.453213      2.421787      7.860098
  C      -1.641202      1.261344      8.251185
  C      -1.161019      0.469609      7.016922
  C      -1.784922      3.724980      7.956106
  C      -1.138674      4.119691      6.621101
  N      -2.083928      3.856028      5.558064
  H      -0.271766      0.947484      6.576301
  H      -0.884562     -0.558563      7.300679
  H      -0.772208      1.568624      8.855906
  H      -2.255795      0.598092      8.876840
  H      -0.844128      5.181290      6.634855
  H      -0.230827      3.521935      6.440609
  H      -2.537961      4.484611      8.208688
  H      -1.029723      3.731647      8.761216
  H      -5.788892      3.119662      7.883856
  H      -4.492975      4.212467      7.379473
  H      -4.147683      1.367424      8.460607
  H      -3.881281      2.858676      9.401018
  C      -4.562832     -4.539454      8.366584
  C      -5.884731     -4.164290      7.682950
  C      -5.705410     -3.848085      6.220080
  C      -5.942633     -4.814245      5.232149
  C      -5.782730     -4.514934      3.876191
  C      -5.372879     -3.244566      3.483767
  C      -5.104485     -2.268821      4.458243
  C      -4.679775     -0.919505      4.010041
  O      -4.974151     -0.510606      2.867675
  N      -3.968959     -0.108599      4.868415
  C      -2.964255     -0.533683      5.640302
  C      -5.280736     -2.578278      5.815009
  C      -1.156380      8.838037      0.714057
  C      -1.748957      9.127552      2.098773
  C      -3.024120      8.362957      2.354263
  C      -4.270664      9.002392      2.355456
  C      -5.452914      8.277763      2.532601
  C      -5.411016      6.896809      2.710925
  C      -4.168340      6.244251      2.736156
  C      -4.153251      4.760714      2.900405
  O      -4.672347      4.036488      2.029084
  N      -3.595311      4.190427      4.012957
  C      -2.674817      4.758478      4.800117
  C      -2.987531      6.975424      2.557804
  C     -10.127993     -1.946489      6.589813
  C      -8.842207     -2.172367      5.782420
  C      -8.767478     -1.280298      4.569889
  C      -9.493188     -1.586643      3.409109
  C      -9.500322     -0.719547      2.314052
  C      -8.791443      0.478319      2.366010
  C      -8.028648      0.784774      3.501740
  C      -7.295046      2.086439      3.542969
  O      -7.673863      3.067504      2.908302
  N      -6.099843      2.095832      4.263478
  C      -5.994074      2.509450      5.475486
  C      -8.012645     -0.102485      4.586303
  H      -4.111143     -5.422837      7.892549
  H      -3.837550     -3.714723      8.296699
  H      -4.720435     -4.766003      9.430400
  H      -6.603830     -4.990063      7.792452
  H      -6.324692     -3.291755      8.192287
  H      -6.275483     -5.811634      5.530048
  H      -5.986210     -5.278482      3.123565
  H      -5.258372     -2.988356      2.430992
  H      -2.729145     -1.584807      5.865739
  H      -5.136127     -1.800771      6.568846
  H      -0.221960      9.396528      0.562566
  H      -0.934925      7.767798      0.595879
  H      -1.860516      9.122110     -0.079830
  H      -1.006024      8.870779      2.871476
  H      -1.947070     10.204570      2.199905
  H      -4.315118     10.083650      2.203699
  H      -6.415385      8.793133      2.521787
  H      -6.328908      6.318472      2.827676
  H      -2.410020      5.826084      4.803020
  H      -2.022908      6.459938      2.533369
  H     -11.017323     -2.147021      5.975877
  H     -10.192640     -0.905301      6.938487
  H     -10.164491     -2.607209      7.468622
  H      -8.786313     -3.227064      5.469323
  H      -7.966967     -1.987234      6.421524
  H     -10.063595     -2.517851      3.364928
  H     -10.068040     -0.978513      1.418734
  H      -8.805701      1.181166      1.532713
  H      -6.865195      2.856964      6.058112
  H      -7.408539      0.128491      5.466246
  N      -2.687440      1.735294      3.348455
  N      -3.544241      1.632180      2.235837
  H      -2.998646      1.461717      1.379056
  H      -4.122071      2.558066      2.130021
  H      -4.217674      0.786331      2.423533
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.974741104060
  N      -2.209659      0.453553      6.041956
  Mo     -3.086923      2.066769      5.039755
  N      -4.772056      2.532480      6.089438
  C      -4.763994      3.144849      7.420404
  C      -3.829018      2.412536      8.366406
  N      -2.452616      2.409752      7.852816
  C      -1.650589      1.247856      8.259148
  C      -1.164338      0.443715      7.034281
  C      -1.778576      3.710116      7.946618
  C      -1.119299      4.093948      6.614130
  N      -2.056491      3.829239      5.544001
  H      -0.265684      0.910704      6.601117
  H      -0.900855     -0.585066      7.328159
  H      -0.785049      1.554348      8.869203
  H      -2.273635      0.591739      8.884150
  H      -0.818372      5.153848      6.623420
  H      -0.214267      3.488636      6.445573
  H      -2.527555      4.476274      8.191553
  H      -1.027745      3.717300      8.755999
  H      -5.783086      3.126320      7.840683
  H      -4.477486      4.209275      7.344540
  H      -4.158590      1.367320      8.443396
  H      -3.895223      2.863226      9.376296
  C      -4.595499     -4.511865      8.386300
  C      -5.911598     -4.152497      7.684314
  C      -5.718170     -3.848285      6.220989
  C      -5.949625     -4.820089      5.238293
  C      -5.779133     -4.529788      3.881911
  C      -5.363292     -3.263424      3.483818
  C      -5.098131     -2.282685      4.453049
  C      -4.661033     -0.938498      4.000190
  O      -4.947795     -0.534564      2.854282
  N      -3.952391     -0.127499      4.858621
  C      -2.958419     -0.554281      5.643873
  C      -5.286498     -2.582941      5.810412
  C      -1.199483      8.930651      0.758826
  C      -1.803891      9.173041      2.147478
  C      -3.060903      8.371197      2.378640
  C      -4.323700      8.976807      2.376859
  C      -5.488215      8.218106      2.528930
  C      -5.411619      6.836208      2.684339
  C      -4.152421      6.217539      2.714905
  C      -4.103725      4.732745      2.865790
  O      -4.602270      4.004565      1.985995
  N      -3.548573      4.165278      3.981694
  C      -2.635924      4.732026      4.776773
  C      -2.989705      6.982512      2.561277
  C     -10.113355     -1.895690      6.621837
  C      -8.835290     -2.130235      5.805055
  C      -8.770100     -1.250370      4.582852
  C      -9.527369     -1.553027      3.441375
  C      -9.539783     -0.697098      2.337818
  C      -8.805275      0.485990      2.362299
  C      -8.012977      0.789113      3.478706
  C      -7.255020      2.077782      3.491254
  O      -7.612678      3.049810      2.831197
  N      -6.065853      2.086171      4.221394
  C      -5.969181      2.507488      5.431942
  C      -7.991777     -0.088079      4.571320
  H      -4.132448     -5.396474      7.926146
  H      -3.875008     -3.682832      8.317136
  H      -4.764387     -4.729723      9.450074
  H      -6.626416     -4.981808      7.794026
  H      -6.362838     -3.278140      8.179944
  H      -6.287000     -5.814390      5.540610
  H      -5.978774     -5.297744      3.133799
  H      -5.240485     -3.013687      2.430509
  H      -2.734317     -1.606704      5.874746
  H      -5.145086     -1.801283      6.559525
  H      -0.282388      9.521109      0.624544
  H      -0.945983      7.869611      0.618106
  H      -1.908653      9.211439     -0.033130
  H      -1.058401      8.915061      2.918183
  H      -2.028566     10.242678      2.274016
  H      -4.395250     10.058645      2.244388
  H      -6.463318      8.707627      2.516009
  H      -6.314631      6.231200      2.781536
  H      -2.365174      5.798059      4.779595
  H      -2.011942      6.493119      2.539164
  H     -11.008798     -2.101014      6.017506
  H     -10.173732     -0.851897      6.963038
  H     -10.142582     -2.548893      7.506054
  H      -8.782164     -3.187828      5.501160
  H      -7.953829     -1.938057      6.434146
  H     -10.118481     -2.472094      3.418823
  H     -10.132784     -0.952852      1.457980
  H      -8.823163      1.181248      1.522793
  H      -6.842339      2.869032      6.002323
  H      -7.365348      0.139577      5.436383
  N      -2.650656      1.700018      3.340235
  N      -3.494459      1.593035      2.217440
  H      -2.939031      1.414075      1.368657
  H      -4.064160      2.523010      2.096400
  H      -4.174489      0.752510      2.405492
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.974880491465
  N      -2.201583      0.432688      6.054391
  Mo     -3.060752      2.044549      5.030434
  N      -4.750463      2.526837      6.064595
  C      -4.748403      3.152342      7.389200
  C      -3.827616      2.422302      8.350953
  N      -2.446980      2.402634      7.849507
  C      -1.659677      1.237141      8.272741
  C      -1.167324      0.420355      7.058185
  C      -1.762972      3.697959      7.938560
  C      -1.094356      4.069409      6.606563
  N      -2.026336      3.804769      5.532072
  H      -0.259560      0.876124      6.632682
  H      -0.917283     -0.608786      7.361971
  H      -0.798610      1.539620      8.891096
  H      -2.294674      0.589494      8.893900
  H      -0.785578      5.127014      6.610361
  H      -0.193800      3.454875      6.448269
  H      -2.505154      4.472083      8.178819
  H      -1.013200      3.703306      8.749249
  H      -5.770668      3.145568      7.802238
  H      -4.454087      4.213716      7.306561
  H      -4.167200      1.381234      8.437630
  H      -3.900487      2.885318      9.354488
  C      -4.618835     -4.498937      8.400828
  C      -5.931471     -4.149372      7.687198
  C      -5.729611     -3.851650      6.223331
  C      -5.964975     -4.824352      5.242198
  C      -5.787041     -4.539339      3.885333
  C      -5.359379     -3.277707      3.485117
  C      -5.090844     -2.295961      4.452303
  C      -4.643127     -0.956120      3.996658
  O      -4.917451     -0.558479      2.844537
  N      -3.933537     -0.144220      4.852288
  C      -2.952381     -0.571627      5.653761
  C      -5.287027     -2.590598      5.810423
  C      -1.248859      9.020428      0.798144
  C      -1.859151      9.209535      2.191714
  C      -3.098593      8.374172      2.398519
  C      -4.376663      8.948558      2.381060
  C      -5.523823      8.159386      2.505167
  C      -5.414946      6.777357      2.649353
  C      -4.140840      6.189997      2.697459
  C      -4.061464      4.705091      2.839943
  O      -4.543743      3.971918      1.954698
  N      -3.505289      4.141368      3.958355
  C      -2.596264      4.707088      4.756746
  C      -2.995150      6.985166      2.570312
  C     -10.105554     -1.860408      6.641054
  C      -8.833597     -2.096932      5.816109
  C      -8.776937     -1.221420      4.589560
  C      -9.562262     -1.513228      3.464633
  C      -9.578641     -0.661648      2.357385
  C      -8.819971      0.506188      2.361647
  C      -8.001996      0.799152      3.461707
  C      -7.220929      2.074253      3.454709
  O      -7.555257      3.039251      2.772829
  N      -6.035916      2.075484      4.192037
  C      -5.942763      2.507857      5.398702
  C      -7.977946     -0.074039      4.558161
  H      -4.148597     -5.384090      7.948984
  H      -3.901423     -3.667331      8.333101
  H      -4.795236     -4.711628      9.464586
  H      -6.643096     -4.981300      7.796005
  H      -6.390638     -3.274131      8.174485
  H      -6.311483     -5.815001      5.546195
  H      -5.990427     -5.308239      3.138564
  H      -5.230775     -3.031637      2.431320
  H      -2.741561     -1.625355      5.891666
  H      -5.142209     -1.807382      6.557512
  H      -0.347187      9.637769      0.681712
  H      -0.969673      7.971478      0.627713
  H      -1.964014      9.305722      0.014246
  H      -1.109425      8.946102      2.955872
  H      -2.107953     10.269498      2.347280
  H      -4.474340     10.030581      2.257377
  H      -6.510873      8.625579      2.478247
  H      -6.303435      6.148170      2.724494
  H      -2.319447      5.771449      4.758278
  H      -2.005328      6.518615      2.560817
  H     -11.004980     -2.067986      6.043846
  H     -10.164302     -0.815939      6.980428
  H     -10.127837     -2.511663      7.526850
  H      -8.780757     -3.155519      5.515280
  H      -7.948046     -1.901283      6.438235
  H     -10.172426     -2.419906      3.457942
  H     -10.194248     -0.908736      1.490940
  H      -8.839892      1.198519      1.519489
  H      -6.815409      2.886636      5.958522
  H      -7.332562      0.146022      5.411105
  N      -2.610402      1.665471      3.338236
  N      -3.439644      1.554039      2.205821
  H      -2.874161      1.368000      1.365117
  H      -3.999727      2.487913      2.073988
  H      -4.128351      0.719288      2.392313
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.974972949779
  N      -2.188225      0.412003      6.059950
  Mo     -3.032240      2.020539      5.018494
  N      -4.728655      2.513344      6.035388
  C      -4.736126      3.147467      7.355896
  C      -3.826265      2.421387      8.330332
  N      -2.441450      2.392333      7.842210
  C      -1.664029      1.224999      8.278779
  C      -1.162908      0.400243      7.072927
  C      -1.753377      3.685742      7.929433
  C      -1.074935      4.047883      6.600191
  N      -1.999468      3.781409      5.520377
  H      -0.249518      0.850257      6.653643
  H      -0.920056     -0.628949      7.383638
  H      -0.808389      1.526647      8.904692
  H      -2.307729      0.582372      8.895873
  H      -0.762073      5.104351      6.601171
  H      -0.176040      3.428413      6.452410
  H      -2.494293      4.463467      8.162762
  H      -1.007342      3.692333      8.743512
  H      -5.761784      3.145390      7.760227
  H      -4.438543      4.207714      7.269454
  H      -4.171774      1.382573      8.421776
  H      -3.906986      2.892800      9.329599
  C      -4.649570     -4.462683      8.424658
  C      -5.956445     -4.130217      7.692904
  C      -5.740871     -3.847610      6.228352
  C      -5.977300     -4.826700      5.254287
  C      -5.785245     -4.555337      3.896698
  C      -5.343183     -3.300986      3.488818
  C      -5.075788     -2.312697      4.449205
  C      -4.616480     -0.979461      3.985690
  O      -4.883722     -0.586501      2.830336
  N      -3.908457     -0.165027      4.840544
  C      -2.938037     -0.591402      5.655562
  C      -5.285220     -2.593434      5.807687
  C      -1.301236      9.092145      0.845816
  C      -1.918560      9.233783      2.243664
  C      -3.140837      8.368073      2.425760
  C      -4.431037      8.912013      2.400136
  C      -5.560394      8.094427      2.498501
  C      -5.422124      6.713733      2.624676
  C      -4.135664      6.157099      2.682100
  C      -4.023256      4.674439      2.814473
  O      -4.482741      3.935234      1.921562
  N      -3.465354      4.115397      3.934364
  C      -2.562536      4.682361      4.738002
  C      -3.007961      6.980701      2.579762
  C     -10.090446     -1.816506      6.660626
  C      -8.828007     -2.057428      5.821952
  C      -8.782941     -1.185639      4.591617
  C      -9.601892     -1.462580      3.486215
  C      -9.623880     -0.615342      2.375412
  C      -8.836252      0.532979      2.356021
  C      -7.987394      0.812045      3.436855
  C      -7.179040      2.069546      3.406767
  O      -7.489742      3.027225      2.702992
  N      -5.999381      2.064992      4.152320
  C      -5.914677      2.500478      5.358228
  C      -7.959908     -0.056349      4.537753
  H      -4.169151     -5.350126      7.988372
  H      -3.936291     -3.627302      8.355458
  H      -4.836649     -4.663841      9.488698
  H      -6.663660     -4.965907      7.803225
  H      -6.427119     -3.252567      8.164788
  H      -6.335072     -5.811608      5.564310
  H      -5.988688     -5.329375      3.155388
  H      -5.201865     -3.065689      2.434874
  H      -2.736608     -1.645777      5.898200
  H      -5.140362     -1.804361      6.548329
  H      -0.414239      9.733600      0.744820
  H      -0.996461      8.053435      0.651649
  H      -2.021812      9.379504      0.067264
  H      -1.165466      8.965868      3.002592
  H      -2.190450     10.284588      2.424572
  H      -4.552392      9.992439      2.292281
  H      -6.556603      8.537842      2.466890
  H      -6.295382      6.061811      2.681540
  H      -2.283275      5.746287      4.739794
  H      -2.009265      6.537283      2.574972
  H     -10.997191     -2.023587      6.073942
  H     -10.143827     -0.771057      6.998855
  H     -10.103588     -2.465877      7.548086
  H      -8.779001     -3.117100      5.523411
  H      -7.934778     -1.861784      6.434107
  H     -10.233767     -2.354169      3.497830
  H     -10.265981     -0.850916      1.524562
  H      -8.858010      1.221259      1.510710
  H      -6.788780      2.888133      5.909114
  H      -7.291897      0.153291      5.376384
  N      -2.569871      1.638167      3.331476
  N      -3.389499      1.524112      2.191322
  H      -2.817271      1.329997      1.357464
  H      -3.942799      2.462402      2.052628
  H      -4.084003      0.696027      2.374053
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.975031717437
  N      -2.188297      0.394611      6.069319
  Mo     -3.011877      2.002376      5.010372
  N      -4.711808      2.510938      6.016390
  C      -4.719651      3.158757      7.330452
  C      -3.820758      2.434622      8.317754
  N      -2.433307      2.386401      7.839132
  C      -1.673198      1.212960      8.287873
  C      -1.169865      0.379522      7.089966
  C      -1.730763      3.672290      7.920808
  C      -1.044770      4.020232      6.591189
  N      -1.968096      3.757778      5.509553
  H      -0.250604      0.820484      6.674041
  H      -0.936913     -0.649755      7.406700
  H      -0.820305      1.507547      8.921453
  H      -2.330008      0.579825      8.900629
  H      -0.721158      5.073437      6.587880
  H      -0.151438      3.391023      6.450981
  H      -2.464435      4.458247      8.148272
  H      -0.986656      3.673890      8.736789
  H      -5.747837      3.168765      7.728401
  H      -4.411931      4.215198      7.233101
  H      -4.177864      1.400815      8.417679
  H      -3.902229      2.916764      9.311609
  C      -4.648653     -4.438304      8.441352
  C      -5.960694     -4.122913      7.710978
  C      -5.750959     -3.844419      6.244107
  C      -5.993361     -4.825206      5.273665
  C      -5.802295     -4.559732      3.914030
  C      -5.355397     -3.309447      3.500712
  C      -5.083577     -2.318905      4.457986
  C      -4.616315     -0.990788      3.988723
  O      -4.877760     -0.602301      2.830130
  N      -3.902050     -0.176099      4.838815
  C      -2.942218     -0.605197      5.664550
  C      -5.292639     -2.593160      5.817946
  C      -1.348353      9.174368      0.884146
  C      -1.965553      9.261894      2.285239
  C      -3.168924      8.366245      2.441766
  C      -4.470544      8.882583      2.399880
  C      -5.583258      8.041012      2.475087
  C      -5.417870      6.663137      2.594854
  C      -4.120471      6.132855      2.668448
  C      -3.983928      4.652549      2.795820
  O      -4.435863      3.909638      1.902420
  N      -3.426448      4.094828      3.916549
  C      -2.522283      4.658894      4.721484
  C      -3.008191      6.980963      2.587497
  C     -10.085445     -1.807539      6.657407
  C      -8.827925     -2.040763      5.809269
  C      -8.791105     -1.163988      4.582585
  C      -9.628857     -1.426360      3.488300
  C      -9.653152     -0.576692      2.379875
  C      -8.848407      0.559560      2.351052
  C      -7.982946      0.825235      3.421340
  C      -7.156733      2.070298      3.380785
  O      -7.450434      3.024021      2.663563
  N      -5.980120      2.058511      4.131517
  C      -5.895304      2.502520      5.334036
  C      -7.954283     -0.045369      4.520806
  H      -4.160585     -5.322659      8.007527
  H      -3.944080     -3.596418      8.366884
  H      -4.831007     -4.636320      9.507182
  H      -6.658124     -4.965846      7.825852
  H      -6.440644     -3.248716      8.180027
  H      -6.353762     -5.807223      5.588014
  H      -6.008822     -5.335226      3.175510
  H      -5.211598     -3.079857      2.445271
  H      -2.753540     -1.660462      5.914267
  H      -5.143550     -1.801957      6.555659
  H      -0.476326      9.837845      0.800214
  H      -1.019909      8.149625      0.660601
  H      -2.078271      9.465562      0.115083
  H      -1.204706      8.990693      3.035466
  H      -2.260941     10.300440      2.494303
  H      -4.613386      9.960641      2.298081
  H      -6.588364      8.463763      2.431470
  H      -6.277602      5.992254      2.635078
  H      -2.235990      5.720609      4.720588
  H      -1.999960      6.558685      2.593539
  H     -10.996169     -2.014266      6.076599
  H     -10.139152     -0.763905      7.000262
  H     -10.090589     -2.460709      7.542148
  H      -8.777800     -3.098955      5.506309
  H      -7.931026     -1.846648      6.416553
  H     -10.272763     -2.309138      3.506764
  H     -10.309579     -0.801240      1.537569
  H      -8.869622      1.248487      1.506460
  H      -6.768532      2.902549      5.878923
  H      -7.274097      0.154115      5.351484
  N      -2.542928      1.602945      3.329261
  N      -3.356014      1.487326      2.184052
  H      -2.779979      1.280115      1.355395
  H      -3.900303      2.427918      2.037011
  H      -4.063054      0.667807      2.368539
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.975070102493
  N      -2.182736      0.390625      6.072857
  Mo     -3.002009      1.995429      5.008866
  N      -4.705533      2.503205      6.009944
  C      -4.715772      3.155189      7.322696
  C      -3.819497      2.434119      8.314104
  N      -2.430904      2.384544      7.839753
  C      -1.672716      1.210709      8.291047
  C      -1.165360      0.377931      7.094879
  C      -1.727956      3.670605      7.920557
  C      -1.039256      4.016176      6.591806
  N      -1.960269      3.752361      5.508761
  H      -0.246622      0.820871      6.679345
  H      -0.930315     -0.650996      7.411655
  H      -0.822475      1.505189      8.928098
  H      -2.332598      0.577780      8.901074
  H      -0.715216      5.069360      6.588563
  H      -0.145363      3.387182      6.454109
  H      -2.463067      4.456374      8.144729
  H      -0.985999      3.673361      8.738288
  H      -5.744908      3.165617      7.717835
  H      -4.407393      4.211617      7.221968
  H      -4.177641      1.400467      8.415172
  H      -3.903001      2.919022      9.306935
  C      -4.659285     -4.426694      8.449070
  C      -5.969269     -4.118391      7.711845
  C      -5.753448     -3.844019      6.245458
  C      -5.997175     -4.826098      5.276491
  C      -5.799098     -4.565079      3.917061
  C      -5.344901     -3.317553      3.502621
  C      -5.074071     -2.325024      4.458854
  C      -4.604800     -0.998742      3.987193
  O      -4.860736     -0.612728      2.826728
  N      -3.891962     -0.182692      4.837712
  C      -2.935278     -0.610661      5.667553
  C      -5.288662     -2.595156      5.818364
  C      -1.366956      9.197183      0.895152
  C      -1.979198      9.261756      2.300499
  C      -3.178851      8.359535      2.447952
  C      -4.482518      8.870206      2.395511
  C      -5.591451      8.023013      2.460976
  C      -5.420172      6.645504      2.582213
  C      -4.120757      6.121085      2.665545
  C      -3.977927      4.642212      2.793618
  O      -4.423031      3.897533      1.898387
  N      -3.416936      4.086294      3.913279
  C      -2.514803      4.652153      4.719280
  C      -3.012359      6.974718      2.593548
  C     -10.077474     -1.805012      6.659861
  C      -8.825312     -2.034072      5.803268
  C      -8.795629     -1.152578      4.580308
  C      -9.648058     -1.403851      3.494358
  C      -9.678553     -0.549597      2.389390
  C      -8.863675      0.579275      2.354795
  C      -7.983746      0.833927      3.416723
  C      -7.147709      2.071930      3.369947
  O      -7.434162      3.024602      2.647883
  N      -5.970862      2.056095      4.120547
  C      -5.887259      2.497076      5.324578
  C      -7.950406     -0.040504      4.513607
  H      -4.166739     -5.311088      8.020198
  H      -3.956968     -3.582697      8.374642
  H      -4.845122     -4.621359      9.514574
  H      -6.663703     -4.964146      7.825685
  H      -6.455184     -3.244797      8.176123
  H      -6.363958     -5.805879      5.591641
  H      -6.006918     -5.341467      3.179036
  H      -5.195342     -3.091832      2.446929
  H      -2.747856     -1.665467      5.919220
  H      -5.140609     -1.802329      6.554648
  H      -0.496371      9.863583      0.814954
  H      -1.037150      8.176294      0.655941
  H      -2.100953      9.497583      0.135089
  H      -1.214968      8.982853      3.042972
  H      -2.277547     10.296329      2.524817
  H      -4.629484      9.948115      2.291540
  H      -6.598459      8.441044      2.408768
  H      -6.276539      5.970109      2.615576
  H      -2.230307      5.714474      4.718173
  H      -2.001853      6.557773      2.605357
  H     -10.991709     -2.010076      6.084442
  H     -10.129502     -0.762609      7.006362
  H     -10.076652     -2.460916      7.542212
  H      -8.776793     -3.091176      5.496147
  H      -7.924787     -1.843162      6.405769
  H     -10.299374     -2.281086      3.517094
  H     -10.347245     -0.764877      1.553733
  H      -8.888624      1.271182      1.512049
  H      -6.760675      2.896249      5.869252
  H      -7.260330      0.151022      5.338198
  N      -2.528562      1.595295      3.328810
  N      -3.338099      1.479507      2.181203
  H      -2.760100      1.270200      1.354978
  H      -3.883777      2.420261      2.032103
  H      -4.043501      0.661196      2.363559
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.975103994233
  N      -2.177730      0.388322      6.077769
  Mo     -2.992580      1.990888      5.010001
  N      -4.698680      2.497196      6.008612
  C      -4.708473      3.155679      7.318725
  C      -3.815529      2.437301      8.314594
  N      -2.426360      2.383499      7.843448
  C      -1.671101      1.208259      8.295894
  C      -1.160808      0.377471      7.100697
  C      -1.720612      3.668038      7.922931
  C      -1.030889      4.011616      6.594417
  N      -1.951572      3.748002      5.511303
  H      -0.243263      0.823010      6.685309
  H      -0.922814     -0.651073      7.416436
  H      -0.823362      1.500328      8.937231
  H      -2.335021      0.575782      8.901878
  H      -0.705573      5.064422      6.591736
  H      -0.136996      3.382599      6.456741
  H      -2.455319      4.454856      8.145312
  H      -0.979818      3.669817      8.741565
  H      -5.738209      3.170038      7.711858
  H      -4.397234      4.210723      7.211973
  H      -4.175757      1.404702      8.418788
  H      -3.899136      2.926299      9.305462
  C      -4.670360     -4.416309      8.453847
  C      -5.979185     -4.114957      7.711507
  C      -5.758616     -3.842322      6.245690
  C      -6.002804     -4.824392      5.276939
  C      -5.799451     -4.565389      3.917881
  C      -5.340367     -3.319555      3.503760
  C      -5.069848     -2.326496      4.460246
  C      -4.596322     -1.002031      3.987861
  O      -4.850839     -0.615121      2.827841
  N      -3.883339     -0.186483      4.838954
  C      -2.929551     -0.614291      5.672017
  C      -5.288818     -2.594988      5.819230
  C      -1.387038      9.217471      0.895480
  C      -1.989812      9.260750      2.306177
  C      -3.185370      8.352230      2.447757
  C      -4.490689      8.857208      2.385308
  C      -5.596362      8.005234      2.444996
  C      -5.419632      6.629068      2.570696
  C      -4.118709      6.110092      2.663626
  C      -3.971713      4.632308      2.796186
  O      -4.416163      3.884342      1.903244
  N      -3.408293      4.079720      3.916206
  C      -2.508108      4.647209      4.722624
  C      -3.013612      6.968666      2.596930
  C     -10.070765     -1.814368      6.658009
  C      -8.824678     -2.037174      5.790307
  C      -8.801065     -1.145922      4.574562
  C      -9.661896     -1.386379      3.493269
  C      -9.694928     -0.525824      2.393906
  C      -8.873838      0.598574      2.359933
  C      -7.986184      0.843133      3.417337
  C      -7.143715      2.076746      3.369962
  O      -7.427185      3.032211      2.649687
  N      -5.964596      2.055007      4.117686
  C      -5.879655      2.493824      5.322353
  C      -7.950614     -0.037633      4.508893
  H      -4.173273     -5.299780      8.028151
  H      -3.970990     -3.569737      8.379574
  H      -4.858177     -4.609292      9.519105
  H      -6.669812     -4.964123      7.823797
  H      -6.471230     -3.243189      8.172996
  H      -6.373694     -5.802813      5.591791
  H      -6.007135     -5.341590      3.179653
  H      -5.185997     -3.096200      2.448153
  H      -2.743225     -1.668595      5.925944
  H      -5.141491     -1.801935      6.555623
  H      -0.519130      9.887376      0.816963
  H      -1.055606      8.200550      0.640981
  H      -2.127992      9.524966      0.144926
  H      -1.219689      8.975103      3.039797
  H      -2.290178     10.291466      2.545898
  H      -4.640706      9.934097      2.277566
  H      -6.604910      8.418100      2.385461
  H      -6.273124      5.949805      2.600687
  H      -2.226028      5.710143      4.721449
  H      -2.000614      6.557878      2.613820
  H     -10.989774     -2.014112      6.087917
  H     -10.119811     -0.774362      7.013453
  H     -10.063463     -2.477379      7.535338
  H      -8.779345     -3.092205      5.474393
  H      -7.919805     -1.853431      6.388532
  H     -10.317046     -2.260805      3.515046
  H     -10.369512     -0.732874      1.561554
  H      -8.899699      1.294372      1.520752
  H      -6.752352      2.893705      5.867727
  H      -7.254720      0.145823      5.329985
  N      -2.516536      1.590950      3.330657
  N      -3.327066      1.476103      2.184106
  H      -2.750379      1.263591      1.358156
  H      -3.872368      2.417761      2.034904
  H      -4.033023      0.659190      2.366567
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.975128170220
  N      -2.179936      0.384986      6.081383
  Mo     -2.990830      1.986868      5.012644
  N      -4.696936      2.492301      6.012009
  C      -4.704779      3.154860      7.320668
  C      -3.813221      2.437310      8.318251
  N      -2.424171      2.381015      7.846694
  C      -1.669957      1.204665      8.298389
  C      -1.160685      0.375499      7.102294
  C      -1.716443      3.664616      7.924596
  C      -1.026810      4.007086      6.595653
  N      -1.948217      3.743425      5.513004
  H      -0.245242      0.823335      6.684583
  H      -0.919135     -0.652583      7.416593
  H      -0.822748      1.494640      8.941488
  H      -2.335721      0.572325      8.902637
  H      -0.700680      5.059672      6.593042
  H      -0.132931      3.378353      6.456767
  H      -2.450507      4.452362      8.145546
  H      -0.976338      3.666105      8.743782
  H      -5.734453      3.171887      7.713948
  H      -4.391927      4.209092      7.210091
  H      -4.174693      1.405326      8.424602
  H      -3.895440      2.928365      9.308214
  C      -4.658116     -4.408747      8.462490
  C      -5.970616     -4.121135      7.721110
  C      -5.753750     -3.847860      6.254295
  C      -5.995411     -4.830447      5.285849
  C      -5.794600     -4.570920      3.925926
  C      -5.340922     -3.323914      3.510917
  C      -5.072912     -2.330025      4.467205
  C      -4.600481     -1.005443      3.993844
  O      -4.856342     -0.618613      2.834901
  N      -3.886510     -0.189922      4.844491
  C      -2.932897     -0.618030      5.677448
  C      -5.289092     -2.599318      5.826876
  C      -1.403219      9.229254      0.890643
  C      -1.994200      9.257017      2.307574
  C      -3.187985      8.345836      2.448208
  C      -4.493747      8.848295      2.377862
  C      -5.598118      7.994248      2.434499
  C      -5.418834      6.619072      2.564747
  C      -4.117654      6.102692      2.665171
  C      -3.970440      4.625489      2.799888
  O      -4.412514      3.878121      1.905700
  N      -3.406444      4.073629      3.919707
  C      -2.507409      4.642310      4.725996
  C      -3.014057      6.963246      2.602205
  C     -10.068840     -1.815813      6.643552
  C      -8.828454     -2.036215      5.767770
  C      -8.806351     -1.135715      4.559302
  C      -9.673312     -1.364238      3.480362
  C      -9.707767     -0.495096      2.387882
  C      -8.881831      0.625903      2.358584
  C      -7.988144      0.858642      3.413653
  C      -7.141112      2.089279      3.370911
  O      -7.422596      3.049893      2.656760
  N      -5.961919      2.061098      4.117879
  C      -5.877384      2.492725      5.325122
  C      -7.951279     -0.030672      4.498034
  H      -4.153454     -5.288044      8.037286
  H      -3.966916     -3.555928      8.385738
  H      -4.842369     -4.602008      9.528649
  H      -6.652277     -4.977052      7.834903
  H      -6.471106     -3.254323      8.182673
  H      -6.361559     -5.809868      5.601547
  H      -5.999068     -5.347501      3.187849
  H      -5.187470     -3.100872      2.454798
  H      -2.746475     -1.671685      5.933990
  H      -5.142573     -1.806435      6.563734
  H      -0.536064      9.900129      0.810802
  H      -1.074300      8.214494      0.622751
  H      -2.150806      9.544700      0.150050
  H      -1.218348      8.963712      3.031878
  H      -2.292937     10.285361      2.560795
  H      -4.644354      9.924526      2.265693
  H      -6.607318      8.404084      2.368703
  H      -6.271077      5.938017      2.592414
  H      -2.227790      5.705858      4.724991
  H      -1.999657      6.556331      2.622959
  H     -10.991592     -2.008676      6.077529
  H     -10.112315     -0.778350      7.006601
  H     -10.058777     -2.485032      7.515897
  H      -8.789524     -3.088952      5.443687
  H      -7.920132     -1.861260      6.362724
  H     -10.332335     -2.235870      3.498582
  H     -10.387260     -0.692384      1.557128
  H      -8.908577      1.328036      1.524715
  H      -6.750521      2.889689      5.872157
  H      -7.250671      0.143407      5.317181
  N      -2.514599      1.583266      3.333753
  N      -3.325974      1.468586      2.188085
  H      -2.750369      1.253401      1.361768
  H      -3.871767      2.411234      2.037849
  H      -4.031466      0.653761      2.370908
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.975141331451
  N      -2.172034      0.380261      6.083148
  Mo     -2.978194      1.981818      5.011045
  N      -4.685943      2.485406      6.010618
  C      -4.692166      3.154724      7.316477
  C      -3.804981      2.438856      8.319153
  N      -2.415098      2.377871      7.849551
  C      -1.664139      1.199477      8.301235
  C      -1.153363      0.371804      7.104954
  C      -1.703829      3.659559      7.926210
  C      -1.013585      4.000884      6.597072
  N      -1.934842      3.737591      5.513753
  H      -0.238451      0.821312      6.687796
  H      -0.909717     -0.655854      7.418725
  H      -0.818738      1.485681      8.948664
  H      -2.333773      0.567201      8.901313
  H      -0.686431      5.053137      6.594422
  H      -0.119882      3.372032      6.457236
  H      -2.435437      4.449804      8.146392
  H      -0.964064      3.659737      8.745843
  H      -5.722364      3.177768      7.708621
  H      -4.375904      4.207302      7.201019
  H      -4.168584      1.408112      8.429550
  H      -3.887469      2.934197      9.306972
  C      -4.696361     -4.393411      8.474169
  C      -6.000514     -4.107207      7.717724
  C      -5.768041     -3.841911      6.252684
  C      -6.007993     -4.827057      5.286252
  C      -5.796377     -4.572884      3.927886
  C      -5.334426     -3.328498      3.512387
  C      -5.067614     -2.332245      4.466561
  C      -4.588731     -1.009854      3.992296
  O      -4.840708     -0.624355      2.832173
  N      -3.876815     -0.194880      4.844869
  C      -2.925115     -0.622910      5.679945
  C      -5.293147     -2.596972      5.824912
  C      -1.435144      9.265393      0.891646
  C      -2.011080      9.265393      2.313485
  C      -3.197164      8.343795      2.448370
  C      -4.506741      8.835226      2.366961
  C      -5.604899      7.972584      2.417688
  C      -5.414597      6.599849      2.552736
  C      -4.110079      6.094027      2.663751
  C      -3.956954      4.616875      2.799857
  O      -4.399554      3.868692      1.906239
  N      -3.393659      4.066225      3.921104
  C      -2.496555      4.636596      4.728628
  C      -3.012541      6.963484      2.607255
  C     -10.052542     -1.822178      6.642090
  C      -8.820859     -2.045268      5.756584
  C      -8.801364     -1.138150      4.553611
  C      -9.677392     -1.356676      3.479328
  C      -9.717545     -0.479897      2.393117
  C      -8.888645      0.638940      2.366013
  C      -7.985619      0.861771      3.416060
  C      -7.138509      2.092763      3.376503
  O      -7.424858      3.057961      2.671683
  N      -5.953683      2.060205      4.115786
  C      -5.866426      2.488172      5.324241
  C      -7.942935     -0.035333      4.493504
  H      -4.189383     -5.276340      8.058965
  H      -4.002409     -3.542106      8.399574
  H      -4.891663     -4.580325      9.539018
  H      -6.685281     -4.961697      7.828588
  H      -6.504023     -3.237229      8.169960
  H      -6.381925     -5.804012      5.602254
  H      -6.000160     -5.351113      3.190903
  H      -5.174946     -3.109538      2.457237
  H      -2.738607     -1.675561      5.940556
  H      -5.148345     -1.802511      6.560084
  H      -0.574370      9.944142      0.816153
  H      -1.101967      8.258401      0.603230
  H      -2.193175      9.586776      0.163206
  H      -1.225891      8.965695      3.025989
  H      -2.313844     10.286837      2.587213
  H      -4.664411      9.909647      2.251163
  H      -6.617312      8.372794      2.343523
  H      -6.261749      5.911916      2.575964
  H      -2.220712      5.701103      4.729339
  H      -1.993639      6.567163      2.636196
  H     -10.980366     -2.006957      6.082305
  H     -10.086319     -0.786878      7.011347
  H     -10.040236     -2.496071      7.509778
  H      -8.792633     -3.096056      5.425898
  H      -7.907178     -1.879958      6.345665
  H     -10.339939     -2.225732      3.496521
  H     -10.404848     -0.668594      1.566001
  H      -8.920742      1.347689      1.537813
  H      -6.739036      2.884090      5.873000
  H      -7.235578      0.131262      5.308761
  N      -2.500348      1.574801      3.333124
  N      -3.311615      1.460009      2.188112
  H      -2.736572      1.243861      1.361590
  H      -3.857937      2.403076      2.036553
  H      -4.017522      0.644964      2.371557
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.975169322495
  N      -2.177056      0.381982      6.088733
  Mo     -2.982312      1.983580      5.014104
  N      -4.688394      2.488748      6.015426
  C      -4.692659      3.160890      7.319560
  C      -3.808053      2.444994      8.324227
  N      -2.418299      2.380649      7.855578
  C      -1.669775      1.201052      8.307032
  C      -1.159293      0.372464      7.110982
  C      -1.704654      3.660623      7.930665
  C      -1.015299      4.000588      6.600713
  N      -1.937029      3.737640      5.517721
  H      -0.243447      0.820617      6.694825
  H      -0.917250     -0.655324      7.425752
  H      -0.824492      1.485052      8.955348
  H      -2.340612      0.569070      8.905831
  H      -0.687078      5.052463      6.596659
  H      -0.122857      3.370132      6.460660
  H      -2.433302      4.453222      8.152255
  H      -0.963138      3.659857      8.748704
  H      -5.722582      3.189017      7.711822
  H      -4.373406      4.212259      7.202747
  H      -4.173240      1.415156      8.437433
  H      -3.891103      2.943112      9.310396
  C      -4.672760     -4.406858      8.470091
  C      -5.981333     -4.123323      7.719967
  C      -5.756723     -3.850957      6.254271
  C      -5.996464     -4.833009      5.284392
  C      -5.792801     -4.571991      3.925610
  C      -5.338125     -3.324174      3.513161
  C      -5.070262     -2.331325      4.470247
  C      -4.596030     -1.006344      3.998949
  O      -4.848878     -0.620554      2.838683
  N      -3.882470     -0.192310      4.850551
  C      -2.930949     -0.620251      5.686272
  C      -5.288977     -2.602538      5.829148
  C      -1.437478      9.261947      0.880743
  C      -2.004134      9.256316      2.306982
  C      -3.193552      8.339348      2.444218
  C      -4.501850      8.833155      2.358564
  C      -5.601597      7.972539      2.409383
  C      -5.414008      6.599411      2.548105
  C      -4.110766      6.092017      2.663945
  C      -3.959735      4.614799      2.803489
  O      -4.403887      3.864540      1.911984
  N      -3.395712      4.066624      3.925532
  C      -2.498463      4.637157      4.732824
  C      -3.012058      6.959324      2.607829
  C     -10.057263     -1.821836      6.637533
  C      -8.828502     -2.045151      5.746616
  C      -8.809229     -1.132739      4.546686
  C      -9.685769     -1.345810      3.472438
  C      -9.723212     -0.465774      2.388800
  C      -8.892240      0.651601      2.365324
  C      -7.989348      0.869266      3.415607
  C      -7.139576      2.098566      3.380759
  O      -7.423671      3.067757      2.680189
  N      -5.956566      2.061089      4.121799
  C      -5.869222      2.491708      5.329574
  C      -7.948754     -0.031647      4.489520
  H      -4.163410     -5.285805      8.049403
  H      -3.983013     -3.552367      8.396463
  H      -4.863456     -4.599010      9.535219
  H      -6.661837     -4.980925      7.830562
  H      -6.486628     -3.257140      8.177685
  H      -6.364180     -5.812790      5.598178
  H      -5.996626     -5.347856      3.186097
  H      -5.185633     -3.099497      2.457672
  H      -2.745054     -1.672653      5.948588
  H      -5.143417     -1.810896      6.567196
  H      -0.574581      9.938141      0.803602
  H      -1.110583      8.254949      0.584181
  H      -2.198554      9.591563      0.159186
  H      -1.216211      8.946768      3.012131
  H      -2.299774     10.277648      2.589781
  H      -4.657350      9.907728      2.239943
  H      -6.612970      8.374263      2.332010
  H      -6.262137      5.912799      2.571132
  H      -2.222845      5.701679      4.734327
  H      -1.994313      6.561398      2.641107
  H     -10.987832     -2.001274      6.079745
  H     -10.087122     -0.788112      7.012329
  H     -10.043714     -2.500580      7.502367
  H      -8.803905     -3.094696      5.411161
  H      -7.912644     -1.884311      6.333948
  H     -10.349728     -2.213786      3.486957
  H     -10.409956     -0.650859      1.561374
  H      -8.922243      1.363161      1.539967
  H      -6.741384      2.890440      5.876812
  H      -7.240751      0.130389      5.304553
  N      -2.503965      1.575751      3.336348
  N      -3.314659      1.458981      2.190759
  H      -2.738765      1.243135      1.364405
  H      -3.860120      2.401980      2.037501
  H      -4.021805      0.643856      2.375361
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.975186996186
  N      -2.180172      0.378778      6.090045
  Mo     -2.983099      1.980807      5.012701
  N      -4.688834      2.490359      6.012422
  C      -4.694202      3.161281      7.316590
  C      -3.810440      2.444619      8.321480
  N      -2.420474      2.379724      7.853815
  C      -1.672785      1.200685      8.307375
  C      -1.163277      0.368610      7.112788
  C      -1.706962      3.659485      7.928990
  C      -1.016626      3.998553      6.599425
  N      -1.937030      3.734386      5.515602
  H      -0.245824      0.813712      6.696924
  H      -0.924281     -0.659143      7.430285
  H      -0.826655      1.485771      8.954099
  H      -2.342936      0.569985      8.908209
  H      -0.688761      5.050563      6.593963
  H      -0.124409      3.367465      6.461187
  H      -2.435111      4.452602      8.150241
  H      -0.965450      3.659583      8.747054
  H      -5.724392      3.190055      7.708166
  H      -4.374622      4.212854      7.201825
  H      -4.175916      1.414873      8.434533
  H      -3.894588      2.942706      9.307536
  C      -4.664817     -4.409708      8.472384
  C      -5.974405     -4.127853      7.723413
  C      -5.752282     -3.855567      6.257148
  C      -5.990354     -4.838599      5.287798
  C      -5.789519     -4.577236      3.928571
  C      -5.338784     -3.328329      3.515140
  C      -5.071465     -2.335053      4.471612
  C      -4.598918     -1.009369      4.000259
  O      -4.853178     -0.623517      2.840123
  N      -3.886863     -0.194758      4.852501
  C      -2.935495     -0.622333      5.688795
  C      -5.288103     -2.606290      5.830881
  C      -1.444310      9.272964      0.884989
  C      -2.006444      9.255912      2.312999
  C      -3.195290      8.337696      2.448035
  C      -4.504246      8.829362      2.361460
  C      -5.602339      7.966857      2.408976
  C      -5.413020      6.593445      2.544570
  C      -4.109080      6.088304      2.661601
  C      -3.955753      4.611196      2.798386
  O      -4.396172      3.861727      1.904271
  N      -3.393024      4.062518      3.920600
  C      -2.496669      4.633494      4.728928
  C      -3.011885      6.957577      2.609022
  C     -10.055516     -1.807311      6.639467
  C      -8.829435     -2.037112      5.746144
  C      -8.809940     -1.126253      4.544489
  C      -9.688397     -1.338269      3.471761
  C      -9.725118     -0.459246      2.386955
  C      -8.892026      0.656482      2.361402
  C      -7.987456      0.873110      3.410269
  C      -7.136575      2.101463      3.375126
  O      -7.419177      3.070303      2.673699
  N      -5.954073      2.063977      4.117193
  C      -5.868828      2.494570      5.324755
  C      -7.947192     -0.027182      4.484903
  H      -4.154439     -5.287927      8.051532
  H      -3.976259     -3.554309      8.398592
  H      -4.855108     -4.602056      9.537747
  H      -6.654200     -4.985745      7.835164
  H      -6.479880     -3.261742      8.181085
  H      -6.354568     -5.819259      5.602442
  H      -5.991760     -5.354014      3.189815
  H      -5.188395     -3.102939      2.459469
  H      -2.750157     -1.674403      5.953141
  H      -5.142623     -1.814198      6.568518
  H      -0.581591      9.950141      0.810578
  H      -1.118610      8.268506      0.579130
  H      -2.207071      9.608977      0.168924
  H      -1.216491      8.939869      3.012448
  H      -2.301019     10.275018      2.605109
  H      -4.661935      9.904084      2.244885
  H      -6.614235      8.367344      2.330800
  H      -6.259904      5.905396      2.564627
  H      -2.221027      5.697975      4.731136
  H      -1.994138      6.560876      2.644264
  H     -10.987954     -1.983466      6.083811
  H     -10.080284     -0.773072      7.013146
  H     -10.043005     -2.485428      7.505085
  H      -8.809392     -3.087174      5.412098
  H      -7.911629     -1.878247      6.330990
  H     -10.354266     -2.204735      3.488226
  H     -10.413194     -0.643916      1.560703
  H      -8.921741      1.367988      1.535914
  H      -6.741770      2.893131      5.870861
  H      -7.237701      0.133793      5.298753
  N      -2.503581      1.568997      3.336829
  N      -3.312982      1.452655      2.190108
  H      -2.736357      1.235820      1.364656
  H      -3.855621      2.397664      2.036307
  H      -4.022973      0.639601      2.374237
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.975205120782
  N      -2.179981      0.375110      6.094202
  Mo     -2.979178      1.976568      5.011725
  N      -4.684546      2.490822      6.010105
  C      -4.690691      3.162516      7.313303
  C      -3.809659      2.445730      8.320629
  N      -2.418781      2.378883      7.856448
  C      -1.673443      1.199265      8.311275
  C      -1.164400      0.364197      7.117949
  C      -1.704397      3.657829      7.930457
  C      -1.012996      3.994732      6.600789
  N      -1.931856      3.729142      5.515955
  H      -0.245182      0.806270      6.702784
  H      -0.928617     -0.663574      7.437966
  H      -0.826739      1.483837      8.957482
  H      -2.344170      0.569830      8.912752
  H      -0.685211      5.046732      6.593253
  H      -0.121056      3.362684      6.464976
  H      -2.431567      4.452112      8.151137
  H      -0.962558      3.658769      8.748347
  H      -5.721549      3.194360      7.703119
  H      -4.368839      4.213514      7.199094
  H      -4.176483      1.416507      8.434377
  H      -3.896157      2.945313      9.305855
  C      -4.664325     -4.414700      8.477892
  C      -5.973357     -4.130879      7.728550
  C      -5.751220     -3.859416      6.262167
  C      -5.988178     -4.843489      5.293433
  C      -5.787557     -4.582654      3.934277
  C      -5.337339     -3.333514      3.520284
  C      -5.070328     -2.339651      4.476005
  C      -4.598292     -1.013705      4.004225
  O      -4.851358     -0.628879      2.843282
  N      -3.887655     -0.198247      4.856889
  C      -2.937009     -0.624956      5.694824
  C      -5.287732     -2.610011      5.835170
  C      -1.467713      9.299642      0.885487
  C      -2.014005      9.254828      2.318915
  C      -3.200057      8.332438      2.449464
  C      -4.510667      8.818795      2.358409
  C      -5.605167      7.951884      2.401059
  C      -5.411298      6.578721      2.535601
  C      -4.105755      6.078924      2.657410
  C      -3.947414      4.602384      2.794423
  O      -4.385507      3.851152      1.900302
  N      -3.384582      4.055174      3.917252
  C      -2.490010      4.627598      4.727343
  C      -3.011879      6.952880      2.609511
  C     -10.049814     -1.794900      6.635965
  C      -8.830141     -2.031561      5.735932
  C      -8.811682     -1.118067      4.536048
  C      -9.696446     -1.322353      3.466923
  C      -9.734408     -0.439645      2.384725
  C      -8.896374      0.672310      2.358716
  C      -7.985774      0.881332      3.404115
  C      -7.131253      2.106901      3.371478
  O      -7.411387      3.078501      2.672970
  N      -5.948836      2.065168      4.113584
  C      -5.864204      2.495464      5.321445
  C      -7.944297     -0.022747      4.475828
  H      -4.154916     -5.293679      8.057383
  H      -3.974447     -3.560264      8.404830
  H      -4.855946     -4.606590      9.543129
  H      -6.654748     -4.987500      7.840531
  H      -6.477311     -3.263446      8.185584
  H      -6.351432     -5.824426      5.608573
  H      -5.989195     -5.360327      3.196217
  H      -5.187310     -3.108086      2.464734
  H      -2.752220     -1.676165      5.963076
  H      -5.142862     -1.817192      6.572136
  H      -0.607046      9.979927      0.814996
  H      -1.143810      8.301618      0.557312
  H      -2.238528      9.647986      0.183999
  H      -1.216100      8.925926      3.003246
  H      -2.306573     10.267942      2.633462
  H      -4.672743      9.893034      2.242929
  H      -6.618325      8.348637      2.319976
  H      -6.255368      5.887184      2.552164
  H      -2.215495      5.692284      4.730624
  H      -1.993044      6.560069      2.649080
  H     -10.986130     -1.963130      6.084900
  H     -10.065115     -0.761427      7.011904
  H     -10.037775     -2.475254      7.499795
  H      -8.818882     -3.080960      5.399641
  H      -7.908330     -1.879464      6.315841
  H     -10.366690     -2.185423      3.484255
  H     -10.427747     -0.618506      1.561309
  H      -8.927068      1.387343      1.536112
  H      -6.737647      2.894169      5.866934
  H      -7.230125      0.132225      5.286957
  N      -2.497815      1.560069      3.337597
  N      -3.305498      1.442716      2.189331
  H      -2.727646      1.224499      1.365254
  H      -3.846221      2.388638      2.033660
  H      -4.017674      0.632191      2.373654
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.975222472468
  N      -2.176733      0.370612      6.098024
  Mo     -2.972486      1.971021      5.009839
  N      -4.677972      2.489198      6.006656
  C      -4.684958      3.161514      7.309228
  C      -3.806236      2.444867      8.318675
  N      -2.414670      2.376816      7.857741
  C      -1.671282      1.197220      8.314752
  C      -1.162458      0.359358      7.122974
  C      -1.700021      3.655450      7.931106
  C      -1.008201      3.991396      6.601256
  N      -1.925532      3.723737      5.515700
  H      -0.241749      0.798815      6.708335
  H      -0.929702     -0.668497      7.445196
  H      -0.824173      1.482132      8.960247
  H      -2.342465      0.569204      8.917268
  H      -0.681510      5.043732      6.592315
  H      -0.115806      3.359582      6.467350
  H      -2.426989      4.449916      8.152146
  H      -0.957675      3.656830      8.748540
  H      -5.716320      3.195185      7.697416
  H      -4.361399      4.212206      7.195217
  H      -4.174278      1.415987      8.432415
  H      -3.894735      2.945415      9.303393
  C      -4.674468     -4.416294      8.486112
  C      -5.980536     -4.128063      7.733348
  C      -5.754088     -3.860311      6.267286
  C      -5.990339     -4.846256      5.300108
  C      -5.786432     -4.588393      3.941119
  C      -5.333200     -3.340575      3.525712
  C      -5.066618     -2.345205      4.480067
  C      -4.593052     -1.020034      4.007490
  O      -4.843348     -0.636656      2.845299
  N      -3.885305     -0.203571      4.861283
  C      -2.935733     -0.628964      5.701388
  C      -5.287584     -2.612395      5.839011
  C      -1.501008      9.336547      0.887515
  C      -2.023208      9.253131      2.328068
  C      -3.205609      8.325407      2.452808
  C      -4.517948      8.805801      2.355617
  C      -5.608427      7.933876      2.391225
  C      -5.409600      6.561204      2.524599
  C      -4.102486      6.067367      2.652789
  C      -3.938397      4.591846      2.790409
  O      -4.372513      3.839286      1.895284
  N      -3.375294      4.045961      3.913618
  C      -2.483598      4.620855      4.725670
  C      -3.012245      6.946609      2.611634
  C     -10.040451     -1.780745      6.634501
  C      -8.830247     -2.027199      5.724103
  C      -8.812979     -1.110098      4.526943
  C      -9.703653     -1.306456      3.461528
  C      -9.742053     -0.420422      2.382217
  C      -8.898794      0.687514      2.355754
  C      -7.982848      0.889206      3.397717
  C      -7.124752      2.112104      3.367848
  O      -7.403545      3.087276      2.673675
  N      -5.941161      2.065524      4.108490
  C      -5.856815      2.495596      5.316574
  C      -7.940838     -0.018429      4.466462
  H      -4.167641     -5.297966      8.068057
  H      -3.980754     -3.564684      8.413936
  H      -4.869895     -4.605688      9.550937
  H      -6.666135     -4.981531      7.845120
  H      -6.481653     -3.257411      8.187444
  H      -6.356086     -5.826175      5.616178
  H      -5.988391     -5.367516      3.204343
  H      -5.180865     -3.117050      2.470175
  H      -2.751530     -1.679019      5.974569
  H      -5.143837     -1.817927      6.574408
  H      -0.642117     10.019484      0.820963
  H      -1.182208      8.347711      0.528005
  H      -2.283408      9.702470      0.208252
  H      -1.213817      8.907433      2.990075
  H      -2.311900     10.257406      2.673393
  H      -4.684768      9.879373      2.241031
  H      -6.622904      8.326397      2.305888
  H      -6.250536      5.865726      2.536274
  H      -2.211983      5.686237      4.730173
  H      -1.991975      6.558338      2.655809
  H     -10.982938     -1.936997      6.090307
  H     -10.041752     -0.748291      7.013825
  H     -10.028913     -2.464131      7.495984
  H      -8.831944     -3.075701      5.384628
  H      -7.902308     -1.886041      6.297034
  H     -10.378176     -2.166199      3.479535
  H     -10.439966     -0.593709      1.561619
  H      -8.929559      1.405453      1.535892
  H      -6.730333      2.894692      5.861564
  H      -7.222740      0.130805      5.274924
  N      -2.489255      1.548916      3.338013
  N      -3.294417      1.430586      2.188127
  H      -2.714886      1.210659      1.365820
  H      -3.834316      2.376936      2.030560
  H      -4.008428      0.621162      2.373084
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.975239600187
  N      -2.172227      0.368382      6.100730
  Mo     -2.967011      1.967805      5.009608
  N      -4.671737      2.488394      6.006942
  C      -4.679046      3.159328      7.310068
  C      -3.800710      2.442115      8.319672
  N      -2.408590      2.374906      7.861036
  C      -1.665558      1.195256      8.317821
  C      -1.158216      0.356163      7.126075
  C      -1.694572      3.653794      7.933757
  C      -1.004065      3.990162      6.603044
  N      -1.921124      3.720888      5.517729
  H      -0.236784      0.793933      6.711247
  H      -0.927687     -0.672100      7.448639
  H      -0.817120      1.480406      8.961562
  H      -2.336181      0.568157      8.922003
  H      -0.678960      5.042971      6.593569
  H      -0.110794      3.359458      6.469633
  H      -2.422055      4.447337      8.156410
  H      -0.950928      3.655079      8.750054
  H      -5.710663      3.192748      7.697575
  H      -4.354774      4.209898      7.196810
  H      -4.169002      1.413127      8.431688
  H      -3.890645      2.941681      9.304872
  C      -4.680657     -4.420237      8.493606
  C      -5.984970     -4.123357      7.741384
  C      -5.756843     -3.858407      6.275209
  C      -5.992877     -4.845971      5.309761
  C      -5.786539     -4.591113      3.950669
  C      -5.330830     -3.344873      3.533286
  C      -5.064774     -2.347903      4.486110
  C      -4.589271     -1.023956      4.012105
  O      -4.838667     -0.641305      2.849591
  N      -3.882605     -0.206536      4.865846
  C      -2.933075     -0.631009      5.706595
  C      -5.288331     -2.611908      5.845218
  C      -1.532508      9.366890      0.880709
  C      -2.026368      9.248352      2.328780
  C      -3.206801      8.318144      2.452494
  C      -4.519844      8.796726      2.353787
  C      -5.608948      7.923145      2.387336
  C      -5.408828      6.550520      2.521033
  C      -4.101253      6.058474      2.651032
  C      -3.934570      4.583749      2.790869
  O      -4.369043      3.829161      1.897581
  N      -3.369672      4.039695      3.914093
  C      -2.480229      4.616814      4.727248
  C      -3.011941      6.939549      2.611171
  C     -10.038003     -1.772937      6.623875
  C      -8.834673     -2.028519      5.707461
  C      -8.814867     -1.107539      4.513902
  C      -9.707518     -1.296338      3.448640
  C      -9.745446     -0.404916      2.373617
  C      -8.899030      0.700651      2.350964
  C      -7.980841      0.894787      3.392860
  C      -7.120645      2.116111      3.369467
  O      -7.398256      3.095839      2.681163
  N      -5.936905      2.064018      4.109704
  C      -5.850826      2.495158      5.317313
  C      -7.939795     -0.017801      4.457791
  H      -4.180007     -5.305342      8.075520
  H      -3.981258     -3.573347      8.420925
  H      -4.876901     -4.607949      9.558491
  H      -6.676371     -4.971980      7.854070
  H      -6.479682     -3.248869      8.194897
  H      -6.360359     -5.824827      5.627103
  H      -5.988759     -5.371507      3.215531
  H      -5.175676     -3.123731      2.477732
  H      -2.749041     -1.680217      5.983182
  H      -5.145346     -1.815795      6.579014
  H      -0.673602     10.049660      0.814238
  H      -1.223208      8.386578      0.490874
  H      -2.327348      9.750650      0.226051
  H      -1.204548      8.886454      2.966344
  H      -2.307503     10.244330      2.703338
  H      -4.688530      9.870056      2.239171
  H      -6.623820      8.314697      2.300889
  H      -6.248817      5.853810      2.531966
  H      -2.211305      5.682840      4.732241
  H      -1.991115      6.552249      2.655694
  H     -10.984221     -1.917329      6.083449
  H     -10.026697     -0.741592      7.005835
  H     -10.030064     -2.458770      7.483145
  H      -8.848298     -3.075868      5.364839
  H      -7.903024     -1.898631      6.276425
  H     -10.384898     -2.153905      3.463970
  H     -10.445743     -0.572171      1.553350
  H      -8.929298      1.422901      1.534446
  H      -6.723749      2.895676      5.862515
  H      -7.220430      0.125949      5.266408
  N      -2.484033      1.542900      3.338561
  N      -3.289061      1.423542      2.188706
  H      -2.709329      1.202489      1.367115
  H      -3.828566      2.369745      2.031084
  H      -4.003547      0.614749      2.375067
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.975257745084
  N      -2.166435      0.367283      6.099837
  Mo     -2.963455      1.966020      5.009415
  N      -4.666225      2.487337      6.009433
  C      -4.673149      3.154251      7.314669
  C      -3.791885      2.435856      8.320921
  N      -2.400189      2.372498      7.861055
  C      -1.654290      1.193973      8.316392
  C      -1.150580      0.354391      7.123598
  C      -1.688890      3.653024      7.933565
  C      -1.001700      3.991661      6.601626
  N      -1.919817      3.720709      5.517808
  H      -0.229843      0.791546      6.706731
  H      -0.920544     -0.674316      7.445052
  H      -0.803452      1.480968      8.956037
  H      -2.321908      0.567417      8.924450
  H      -0.679166      5.045237      6.592484
  H      -0.106935      3.363395      6.466820
  H      -2.418129      4.444175      8.158737
  H      -0.943477      3.654416      8.748206
  H      -5.704180      3.183577      7.703744
  H      -4.351088      4.205584      7.203310
  H      -4.158501      1.405983      8.429567
  H      -3.881496      2.931930      9.307856
  C      -4.690946     -4.423263      8.503311
  C      -5.992790     -4.113605      7.752182
  C      -5.762298     -3.852988      6.285734
  C      -5.999800     -4.842556      5.322721
  C      -5.790441     -4.592302      3.963233
  C      -5.330487     -3.348686      3.542850
  C      -5.063962     -2.349465      4.493425
  C      -4.586508     -1.027389      4.016673
  O      -4.833575     -0.647352      2.852917
  N      -3.879859     -0.208660      4.869247
  C      -2.929012     -0.632401      5.708713
  C      -5.290020     -2.608929      5.853040
  C      -1.559005      9.387895      0.871577
  C      -2.026739      9.243852      2.326234
  C      -3.206466      8.313371      2.453257
  C      -4.519477      8.793587      2.360318
  C      -5.609424      7.921084      2.396410
  C      -5.410620      6.548193      2.528206
  C      -4.103325      6.054529      2.652768
  C      -3.936585      4.580035      2.792613
  O      -4.371787      3.825390      1.899941
  N      -3.369773      4.036362      3.915140
  C      -2.481650      4.615397      4.728052
  C      -3.012863      6.934539      2.609670
  C     -10.039787     -1.766972      6.610612
  C      -8.840713     -2.032144      5.690959
  C      -8.815021     -1.108514      4.500002
  C      -9.701429     -1.295732      3.429491
  C      -9.734295     -0.401925      2.356767
  C      -8.888923      0.704552      2.341291
  C      -7.976911      0.897246      3.388624
  C      -7.117872      2.119456      3.373486
  O      -7.395938      3.103323      2.691151
  N      -5.934471      2.063263      4.114027
  C      -5.845939      2.494898      5.321303
  C      -7.940791     -0.017543      4.451641
  H      -4.199888     -5.313762      8.085370
  H      -3.983023     -3.583618      8.428814
  H      -4.887559     -4.608146      9.568514
  H      -6.692856     -4.954912      7.866553
  H      -6.477787     -3.233533      8.205082
  H      -6.371070     -5.819385      5.642052
  H      -5.994561     -5.374162      3.230047
  H      -5.172712     -3.131189      2.486841
  H      -2.744789     -1.681175      5.986852
  H      -5.146728     -1.810785      6.584605
  H      -0.698700     10.068359      0.801936
  H      -1.261002      8.413678      0.458028
  H      -2.364442      9.786485      0.238631
  H      -1.194183      8.869708      2.942671
  H      -2.299287     10.233638      2.723120
  H      -4.687617      9.867049      2.247753
  H      -6.623985      8.314181      2.314287
  H      -6.251423      5.852418      2.541858
  H      -2.215257      5.682103      4.732542
  H      -1.992254      6.545445      2.648687
  H     -10.988604     -1.899960      6.071425
  H     -10.017318     -0.736371      6.994676
  H     -10.037284     -2.454472      7.468659
  H      -8.865078     -3.078627      5.346029
  H      -7.906714     -1.913225      6.258716
  H     -10.377675     -2.154278      3.439063
  H     -10.429584     -0.568196      1.532358
  H      -8.914950      1.428069      1.526073
  H      -6.717622      2.897084      5.867290
  H      -7.226155      0.125281      5.264503
  N      -2.483373      1.539758      3.337904
  N      -3.289154      1.418908      2.188903
  H      -2.709567      1.198548      1.366965
  H      -3.830882      2.363531      2.032197
  H      -4.000937      0.608583      2.377106
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.975275187393
  N      -2.161062      0.367618      6.098677
  Mo     -2.961991      1.966326      5.011271
  N      -4.662818      2.486059      6.015938
  C      -4.667690      3.149258      7.323554
  C      -3.782778      2.429223      8.325412
  N      -2.391992      2.369740      7.862321
  C      -1.642916      1.192100      8.315263
  C      -1.142838      0.353546      7.120473
  C      -1.682933      3.651707      7.935234
  C      -1.000242      3.993936      6.601732
  N      -1.920707      3.722706      5.520023
  H      -0.223295      0.791437      6.701655
  H      -0.912048     -0.675778      7.439239
  H      -0.789972      1.480295      8.951619
  H      -2.307846      0.565485      8.926373
  H      -0.679682      5.048138      6.594007
  H      -0.104294      3.368084      6.463475
  H      -2.413222      4.440759      8.164150
  H      -0.935111      3.651983      8.747699
  H      -5.697688      3.174398      7.715585
  H      -4.347982      4.201336      7.213392
  H      -4.147543      1.398384      8.430785
  H      -3.870945      2.921400      9.314388
  C      -4.691542     -4.423772      8.511140
  C      -5.993431     -4.104249      7.764446
  C      -5.764568     -3.846060      6.297095
  C      -6.004128     -4.836733      5.336017
  C      -5.794805     -4.589560      3.975681
  C      -5.333341     -3.347844      3.552312
  C      -5.065619     -2.347135      4.500956
  C      -4.586221     -1.027038      4.021662
  O      -4.834766     -0.648073      2.857929
  N      -3.876687     -0.208178      4.871540
  C      -2.924713     -0.632228      5.709311
  C      -5.291034     -2.603684      5.861596
  C      -1.578453      9.397049      0.853386
  C      -2.020305      9.236739      2.314775
  C      -3.201517      8.309584      2.450826
  C      -4.513407      8.795213      2.366175
  C      -5.606642      7.926989      2.409594
  C      -5.412140      6.553587      2.541901
  C      -4.106243      6.054810      2.658717
  C      -3.943073      4.579942      2.799155
  O      -4.380392      3.825306      1.907772
  N      -3.374586      4.036877      3.921224
  C      -2.486297      4.616915      4.732619
  C      -3.012434      6.930368      2.607749
  C     -10.049875     -1.771036      6.590068
  C      -8.851834     -2.042437      5.670886
  C      -8.817571     -1.114969      4.483541
  C      -9.694346     -1.300697      3.404657
  C      -9.721639     -0.402107      2.335757
  C      -8.879718      0.707149      2.332000
  C      -7.976592      0.897820      3.387659
  C      -7.120358      2.122175      3.384175
  O      -7.400664      3.111793      2.710714
  N      -5.937555      2.060524      4.125074
  C      -5.843965      2.495458      5.330702
  C      -7.946312     -0.021113      4.447152
  H      -4.208978     -5.318087      8.091705
  H      -3.977658     -3.589759      8.433008
  H      -4.884993     -4.607126      9.577242
  H      -6.699512     -4.939858      7.881738
  H      -6.469815     -3.220385      8.218642
  H      -6.376874     -5.812082      5.657451
  H      -6.000306     -5.372205      3.244106
  H      -5.174692     -3.133300      2.495679
  H      -2.741205     -1.681236      5.987095
  H      -5.145967     -1.804501      6.591661
  H      -0.715100     10.072702      0.776386
  H      -1.294861      8.426333      0.421597
  H      -2.393173      9.808923      0.240885
  H      -1.178438      8.852111      2.911879
  H      -2.281451     10.222823      2.728419
  H      -4.677931      9.869231      2.253621
  H      -6.620034      8.324101      2.333187
  H      -6.255604      5.861132      2.561500
  H      -2.221938      5.684190      4.736279
  H      -1.992999      6.536849      2.639526
  H     -10.998958     -1.894630      6.049087
  H     -10.019790     -0.741746      6.976951
  H     -10.054025     -2.460653      7.446368
  H      -8.884427     -3.087437      5.322448
  H      -7.917845     -1.933361      6.240515
  H     -10.367704     -2.161532      3.405016
  H     -10.409812     -0.566631      1.504881
  H      -8.901546      1.433848      1.519273
  H      -6.712810      2.902563      5.877382
  H      -7.239128      0.121081      5.266719
  N      -2.485921      1.542199      3.338299
  N      -3.294035      1.419384      2.191473
  H      -2.715893      1.198773      1.368476
  H      -3.836693      2.362835      2.036134
  H      -4.004373      0.606415      2.382149
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.975291788114
  N      -2.155249      0.364857      6.096946
  Mo     -2.959038      1.963718      5.012982
  N      -4.656798      2.483627      6.022976
  C      -4.658732      3.143187      7.332629
  C      -3.769434      2.421587      8.329207
  N      -2.380073      2.365542      7.861207
  C      -1.627180      1.188963      8.311459
  C      -1.132978      0.350081      7.114775
  C      -1.673239      3.648905      7.933041
  C      -0.995345      3.993107      6.597795
  N      -1.918752      3.721426      5.518756
  H      -0.215232      0.787962      6.692139
  H      -0.900704     -0.679405      7.431696
  H      -0.771269      1.478606      8.942984
  H      -2.288333      0.562870      8.927134
  H      -0.676056      5.047685      6.590236
  H      -0.098813      3.368910      6.455938
  H      -2.404130      4.436639      8.164168
  H      -0.923273      3.649489      8.743460
  H      -5.687322      3.164667      7.728434
  H      -4.341859      4.196061      7.223870
  H      -4.131827      1.389805      8.432370
  H      -3.855098      2.910238      9.319962
  C      -4.691860     -4.418993      8.526661
  C      -5.994180     -4.092085      7.783899
  C      -5.767857     -3.838462      6.315181
  C      -6.010862     -4.831525      5.357480
  C      -5.803205     -4.589073      3.995861
  C      -5.340451     -3.349574      3.567760
  C      -5.069510     -2.346341      4.512865
  C      -4.588139     -1.028938      4.028560
  O      -4.837546     -0.653118      2.864022
  N      -3.873971     -0.209629      4.874313
  C      -2.920568     -0.634559      5.709814
  C      -5.292877     -2.598384      5.874881
  C      -1.604160      9.407307      0.839601
  C      -2.022778      9.231848      2.306291
  C      -3.203381      8.305384      2.451684
  C      -4.515303      8.793723      2.379169
  C      -5.609832      7.927567      2.431362
  C      -5.416138      6.553817      2.561033
  C      -4.110330      6.052587      2.665612
  C      -3.948177      4.577060      2.803198
  O      -4.387618      3.823058      1.912628
  N      -3.377894      4.034482      3.924714
  C      -2.488016      4.615242      4.733389
  C      -3.015246      6.925932      2.605869
  C     -10.063075     -1.771274      6.560864
  C      -8.864849     -2.048825      5.643397
  C      -8.819656     -1.116547      4.460167
  C      -9.683647     -1.300341      3.370704
  C      -9.701525     -0.397121      2.305611
  C      -8.863206      0.714873      2.316399
  C      -7.972273      0.903082      3.382652
  C      -7.118190      2.128919      3.393095
  O      -7.398212      3.124565      2.728448
  N      -5.937334      2.060125      4.135850
  C      -5.839242      2.496596      5.340387
  C      -7.950886     -0.020430      4.437957
  H      -4.217101     -5.317718      8.107748
  H      -3.972641     -3.590241      8.443069
  H      -4.882035     -4.598745      9.594030
  H      -6.705643     -4.922355      7.905634
  H      -6.462580     -3.204031      8.237997
  H      -6.385061     -5.804966      5.682667
  H      -6.010989     -5.373369      3.266744
  H      -5.183335     -3.138994      2.509973
  H      -2.738682     -1.684055      5.986843
  H      -5.144495     -1.797557      6.602420
  H      -0.740044     10.081199      0.756147
  H      -1.330888      8.440770      0.391928
  H      -2.427754      9.828727      0.245471
  H      -1.172214      8.839698      2.886017
  H      -2.275528     10.213862      2.734773
  H      -4.678493      9.868245      2.269281
  H      -6.623150      8.326389      2.363888
  H      -6.260696      5.862882      2.587390
  H      -2.224561      5.682796      4.735339
  H      -1.996173      6.530433      2.628922
  H     -11.011744     -1.885192      6.016758
  H     -10.025961     -0.743670      6.951901
  H     -10.074772     -2.463972      7.414804
  H      -8.905618     -3.091958      5.290280
  H      -7.931611     -1.949979      6.216299
  H     -10.353877     -2.163509      3.359620
  H     -10.379379     -0.559884      1.466221
  H      -8.878061      1.444741      1.506515
  H      -6.705242      2.908723      5.887771
  H      -7.252982      0.120296      5.265778
  N      -2.488403      1.540400      3.338018
  N      -3.300149      1.415897      2.193782
  H      -2.724302      1.196276      1.368666
  H      -3.844260      2.358339      2.040158
  H      -4.007708      0.601539      2.386622
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.975324789883
  N      -2.144678      0.356687      6.099301
  Mo     -2.951215      1.955423      5.018288
  N      -4.643590      2.477497      6.038030
  C      -4.638071      3.134081      7.349494
  C      -3.742068      2.410810      8.338272
  N      -2.355513      2.357802      7.861130
  C      -1.597853      1.182811      8.308413
  C      -1.114703      0.341138      7.109461
  C      -1.650926      3.642659      7.929518
  C      -0.981488      3.988293      6.590620
  N      -1.910521      3.715309      5.516697
  H      -0.199825      0.777585      6.679183
  H      -0.880493     -0.688258      7.424948
  H      -0.736642      1.474667      8.931458
  H      -2.253179      0.558713      8.932279
  H      -0.663647      5.043285      6.581576
  H      -0.084718      3.365742      6.442683
  H      -2.381662      4.429547      8.163891
  H      -0.896915      3.644479      8.736147
  H      -5.664043      3.152823      7.752342
  H      -4.324024      4.187647      7.240932
  H      -4.101752      1.378068      8.440255
  H      -3.822661      2.895873      9.331079
  C      -4.686316     -4.408368      8.560516
  C      -5.991022     -4.073371      7.825312
  C      -5.771878     -3.827381      6.353938
  C      -6.021918     -4.824582      5.402295
  C      -5.819596     -4.589785      4.038349
  C      -5.355564     -3.353722      3.601795
  C      -5.077625     -2.346420      4.540387
  C      -4.592922     -1.033713      4.047227
  O      -4.846188     -0.662431      2.881832
  N      -3.869366     -0.214361      4.884725
  C      -2.914156     -0.641147      5.717377
  C      -5.295521     -2.591006      5.904849
  C      -1.665410      9.434911      0.813865
  C      -2.033582      9.220933      2.289260
  C      -3.211273      8.293539      2.451049
  C      -4.524034      8.782993      2.397771
  C      -5.618233      7.917689      2.464975
  C      -5.422735      6.543669      2.590533
  C      -4.116062      6.041834      2.676042
  C      -3.953002      4.565498      2.810326
  O      -4.392327      3.811276      1.920010
  N      -3.379936      4.024833      3.931571
  C      -2.486201      4.607728      4.734401
  C      -3.021332      6.914268      2.601500
  C     -10.083343     -1.777780      6.494608
  C      -8.888866     -2.062416      5.573933
  C      -8.826564     -1.113234      4.404737
  C      -9.672762     -1.282660      3.298785
  C      -9.676240     -0.363187      2.247298
  C      -8.841552      0.750876      2.288891
  C      -7.967533      0.924130      3.371744
  C      -7.115100      2.150297      3.413712
  O      -7.394573      3.161766      2.772435
  N      -5.936672      2.062050      4.157582
  C      -5.828481      2.500220      5.360468
  C      -7.960009     -0.015361      4.412550
  H      -4.222441     -5.313391      8.142885
  H      -3.960675     -3.586515      8.466809
  H      -4.869863     -4.581648      9.630215
  H      -6.708850     -4.896669      7.955383
  H      -6.448292     -3.179429      8.279122
  H      -6.397299     -5.795093      5.734426
  H      -6.031764     -5.376976      3.313603
  H      -5.202705     -3.149715      2.542032
  H      -2.736253     -1.691120      5.995084
  H      -5.140207     -1.787567      6.628017
  H      -0.801994     10.108243      0.719005
  H      -1.412215      8.480077      0.330120
  H      -2.507750      9.875809      0.261090
  H      -1.164980      8.811674      2.829071
  H      -2.268779     10.191798      2.752464
  H      -4.687336      9.857923      2.291839
  H      -6.632253      8.316519      2.412335
  H      -6.267173      5.853066      2.628613
  H      -2.224808      5.675813      4.732901
  H      -2.002205      6.518723      2.611488
  H     -11.033164     -1.869204      5.947983
  H     -10.030391     -0.756509      6.900293
  H     -10.106518     -2.481964      7.339070
  H      -8.947867     -3.099009      5.204716
  H      -7.954860     -1.987719      6.149526
  H     -10.339888     -2.147512      3.263767
  H     -10.339787     -0.514419      1.394413
  H      -8.845802      1.492906      1.490048
  H      -6.688165      2.922479      5.909910
  H      -7.275250      0.114721      5.253302
  N      -2.488607      1.530915      3.341309
  N      -3.305879      1.402211      2.201290
  H      -2.734201      1.179478      1.373803
  H      -3.849006      2.344545      2.047028
  H      -4.013548      0.587781      2.399401
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.975438875421
  N      -2.123609      0.339813      6.102161
  Mo     -2.939715      1.939161      5.031989
  N      -4.619216      2.462292      6.076369
  C      -4.594366      3.112722      7.391254
  C      -3.680296      2.387229      8.360145
  N      -2.301657      2.341683      7.858318
  C      -1.531892      1.170527      8.296919
  C      -1.074313      0.323692      7.092238
  C      -1.602418      3.630087      7.918071
  C      -0.953502      3.979061      6.570688
  N      -1.897115      3.703900      5.509930
  H      -0.167552      0.758167      6.643110
  H      -0.833403     -0.705037      7.404412
  H      -0.658766      1.467530      8.900140
  H      -2.172539      0.549538      8.938808
  H      -0.638654      5.034893      6.557857
  H      -0.056994      3.359766      6.407235
  H      -2.332733      4.415132      8.159626
  H      -0.839170      3.635992      8.715772
  H      -5.613334      3.125452      7.812088
  H      -4.287697      4.168179      7.282742
  H      -4.032552      1.352049      8.461434
  H      -3.746580      2.865043      9.357228
  C      -4.671929     -4.371915      8.637665
  C      -5.982383     -4.025152      7.917697
  C      -5.780439     -3.798191      6.440684
  C      -6.047199     -4.805379      5.503996
  C      -5.858893     -4.588357      4.134983
  C      -5.392841     -3.360009      3.678470
  C      -5.097957     -2.343487      4.601246
  C      -4.607112     -1.041320      4.087953
  O      -4.871549     -0.678870      2.921700
  N      -3.862377     -0.222809      4.906886
  C      -2.901302     -0.654613      5.730811
  C      -5.301663     -2.570697      5.970823
  C      -1.778135      9.461892      0.758339
  C      -2.055090      9.193119      2.245446
  C      -3.229372      8.269256      2.447884
  C      -4.541091      8.765531      2.442762
  C      -5.636284      7.906022      2.549357
  C      -5.441419      6.530612      2.665516
  C      -4.135170      6.023116      2.702924
  C      -3.974058      4.544518      2.829500
  O      -4.417317      3.790706      1.940956
  N      -3.393918      4.007007      3.949128
  C      -2.487715      4.593575      4.735609
  C      -3.039690      6.889576      2.590014
  C     -10.121384     -1.817046      6.335586
  C      -8.930205     -2.101022      5.409443
  C      -8.835259     -1.108756      4.277585
  C      -9.640818     -1.243128      3.135909
  C      -9.616950     -0.283880      2.119936
  C      -8.795878      0.835281      2.234354
  C      -7.960376      0.972638      3.353019
  C      -7.116212      2.199411      3.469285
  O      -7.398075      3.245122      2.885175
  N      -5.942533      2.068585      4.212360
  C      -5.810443      2.506699      5.412514
  C      -7.979246     -0.005775      4.356484
  H      -4.228733     -5.289969      8.225805
  H      -3.935225     -3.563234      8.520411
  H      -4.841001     -4.528895      9.712371
  H      -6.711305     -4.834863      8.067173
  H      -6.418374     -3.119122      8.368424
  H      -6.424384     -5.769167      5.852819
  H      -6.081546     -5.382456      3.420875
  H      -5.251203     -3.170916      2.614484
  H      -2.730718     -1.706150      6.006746
  H      -5.130083     -1.761160      6.683303
  H      -0.915245     10.131724      0.636071
  H      -1.566782      8.524937      0.220940
  H      -2.649067      9.933576      0.279171
  H      -1.158940      8.756203      2.714145
  H      -2.251693     10.147184      2.760367
  H      -4.700926      9.841931      2.345108
  H      -6.649949      8.308202      2.534103
  H      -6.287125      5.843773      2.733922
  H      -2.229289      5.662382      4.725444
  H      -2.022566      6.490715      2.568257
  H     -11.070181     -1.865181      5.781517
  H     -10.045030     -0.813011      6.779023
  H     -10.165620     -2.550581      7.154325
  H      -9.018383     -3.119615      4.998785
  H      -7.997761     -2.074498      5.992524
  H     -10.296595     -2.112288      3.043975
  H     -10.247472     -0.407519      1.237683
  H      -8.780204      1.606983      1.464284
  H      -6.655418      2.947673      5.969620
  H      -7.324246      0.098457      5.225049
  N      -2.497202      1.515726      3.348838
  N      -3.329272      1.379946      2.219520
  H      -2.768894      1.154124      1.384423
  H      -3.872661      2.321625      2.066473
  H      -4.035405      0.564825      2.428501
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.975928585514
  N      -2.090738      0.325638      6.103274
  Mo     -2.927690      1.927517      5.053971
  N      -4.582453      2.440265      6.146907
  C      -4.522022      3.090291      7.462127
  C      -3.576775      2.368325      8.401135
  N      -2.212814      2.329023      7.858866
  C      -1.428332      1.159384      8.276776
  C      -1.012641      0.307369      7.061535
  C      -1.516131      3.619594      7.899445
  C      -0.904264      3.971534      6.535935
  N      -1.875593      3.694936      5.500740
  H      -0.119073      0.738099      6.583377
  H      -0.764604     -0.721249      7.368427
  H      -0.536019      1.458018      8.849306
  H      -2.047245      0.541750      8.942284
  H      -0.592639      5.028154      6.515937
  H      -0.010589      3.355466      6.345385
  H      -2.242190      4.403559      8.157462
  H      -0.734021      3.628912      8.678498
  H      -5.528145      3.098789      7.912855
  H      -4.224513      4.147478      7.345946
  H      -3.919060      1.330657      8.510372
  H      -3.615557      2.843338      9.400973
  C      -4.697555     -4.254896      8.761491
  C      -6.011768     -3.901790      8.051077
  C      -5.825506     -3.717306      6.566876
  C      -6.116349     -4.743592      5.658154
  C      -5.940782     -4.561510      4.282884
  C      -5.462956     -3.350336      3.791933
  C      -5.136242     -2.319188      4.687622
  C      -4.628905     -1.035330      4.146466
  O      -4.906259     -0.681561      2.980169
  N      -3.857516     -0.222413      4.944995
  C      -2.881897     -0.663918      5.748460
  C      -5.329098     -2.510857      6.063276
  C      -1.907750      9.457648      0.670971
  C      -2.065706      9.139054      2.166192
  C      -3.243255      8.235589      2.433593
  C      -4.545077      8.753238      2.493820
  C      -5.647357      7.911370      2.657062
  C      -5.468338      6.532728      2.768106
  C      -4.170174      6.005527      2.744477
  C      -4.023696      4.524875      2.874552
  O      -4.490941      3.770109      1.999091
  N      -3.418909      3.990749      3.984652
  C      -2.490156      4.581524      4.741970
  C      -3.068640      6.853557      2.571441
  C     -10.111280     -2.035968      6.049922
  C      -8.929647     -2.243789      5.092931
  C      -8.825770     -1.143511      4.066703
  C      -9.606322     -1.177465      2.898765
  C      -9.575001     -0.127213      1.979262
  C      -8.776565      0.987085      2.220685
  C      -7.965932      1.028111      3.365886
  C      -7.147164      2.253169      3.610557
  O      -7.453497      3.350239      3.139285
  N      -5.960951      2.062527      4.321957
  C      -5.788308      2.492288      5.519948
  C      -7.986714     -0.043522      4.269865
  H      -4.278974     -5.193186      8.369959
  H      -3.946779     -3.464931      8.608854
  H      -4.852420     -4.377902      9.842650
  H      -6.754881     -4.691823      8.231472
  H      -6.423145     -2.975495      8.482920
  H      -6.504543     -5.693023      6.034199
  H      -6.185573     -5.367877      3.589516
  H      -5.336912     -3.187454      2.721315
  H      -2.714759     -1.717056      6.019783
  H      -5.133629     -1.688679      6.754994
  H      -1.040651     10.112234      0.501216
  H      -1.769176      8.536642      0.082807
  H      -2.801697      9.970742      0.285636
  H      -1.147505      8.660332      2.541111
  H      -2.190519     10.077979      2.730516
  H      -4.690502      9.832109      2.401046
  H      -6.654421      8.327897      2.690885
  H      -6.319693      5.858603      2.881327
  H      -2.236411      5.651313      4.719958
  H      -2.059521      6.440656      2.503355
  H     -11.062942     -2.015322      5.498129
  H     -10.020102     -1.082166      6.594034
  H     -10.159523     -2.847541      6.790107
  H      -9.034657     -3.212991      4.579020
  H      -7.995998     -2.294190      5.674677
  H     -10.246045     -2.042461      2.707826
  H     -10.183994     -0.174408      1.073993
  H      -8.760627      1.829427      1.528390
  H      -6.612402      2.937624      6.102827
  H      -7.349976     -0.011455      5.158494
  N      -2.517609      1.509371      3.360429
  N      -3.373929      1.368391      2.248687
  H      -2.832017      1.144389      1.400573
  H      -3.925408      2.307955      2.103455
  H      -4.076829      0.550718      2.474225
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.976040613101
  N      -2.063626      0.311018      6.106912
  Mo     -2.914876      1.913254      5.070404
  N      -4.556643      2.412812      6.193821
  C      -4.475444      3.061309      7.509813
  C      -3.508411      2.344036      8.427885
  N      -2.154585      2.314382      7.860386
  C      -1.358008      1.147842      8.265674
  C      -0.968054      0.292852      7.044830
  C      -1.464810      3.609062      7.890207
  C      -0.876920      3.966099      6.517907
  N      -1.863606      3.686016      5.498022
  H      -0.084025      0.722866      6.548655
  H      -0.713726     -0.735542      7.347976
  H      -0.454648      1.449873      8.817918
  H      -1.960999      0.531551      8.946532
  H      -0.571039      5.024285      6.494425
  H       0.016838      3.355415      6.310069
  H      -2.191094      4.389792      8.157660
  H      -0.672182      3.623335      8.658360
  H      -5.472635      3.062585      7.980075
  H      -4.188541      4.120937      7.390063
  H      -3.839987      1.303251      8.539934
  H      -3.531556      2.815296      9.429927
  C      -4.717138     -4.160849      8.842081
  C      -6.031298     -3.805875      8.131756
  C      -5.850584     -3.658105      6.644201
  C      -6.153489     -4.700616      5.757832
  C      -5.981149     -4.547276      4.378954
  C      -5.494400     -3.349610      3.862787
  C      -5.150692     -2.306491      4.738098
  C      -4.630704     -1.036598      4.180201
  O      -4.911651     -0.689123      3.012509
  N      -3.844175     -0.228140      4.967360
  C      -2.861225     -0.676248      5.760427
  C      -5.341217     -2.469241      6.116177
  C      -2.016262      9.458882      0.614894
  C      -2.084265      9.094021      2.106819
  C      -3.259936      8.202763      2.420436
  C      -4.553637      8.732984      2.526815
  C      -5.657270      7.901588      2.730842
  C      -5.486520      6.521071      2.838536
  C      -4.194919      5.982780      2.771533
  C      -4.054888      4.501007      2.904105
  O      -4.532500      3.744142      2.036008
  N      -3.436034      3.971595      4.010070
  C      -2.495720      4.568474      4.748917
  C      -3.093039      6.819749      2.555744
  C     -10.109271     -2.148767      5.856769
  C      -8.937602     -2.314154      4.880017
  C      -8.822427     -1.149337      3.927316
  C      -9.581383     -1.115421      2.743550
  C      -9.541409     -0.011055      1.890683
  C      -8.759445      1.092643      2.217404
  C      -7.969913      1.068359      3.378325
  C      -7.167905      2.283520      3.712375
  O      -7.490853      3.411156      3.328100
  N      -5.975266      2.046364      4.398600
  C      -5.771082      2.472646      5.592342
  C      -7.995497     -0.058728      4.213358
  H      -4.314874     -5.114676      8.471474
  H      -3.955880     -3.385710      8.663479
  H      -4.865392     -4.254938      9.927017
  H      -6.785697     -4.579279      8.332988
  H      -6.426342     -2.863876      8.544139
  H      -6.550003     -5.638436      6.154346
  H      -6.237116     -5.364040      3.701558
  H      -5.374735     -3.208081      2.788225
  H      -2.696894     -1.730591      6.028282
  H      -5.132492     -1.636703      6.791534
  H      -1.149047     10.104153      0.411325
  H      -1.935240      8.555107     -0.011036
  H      -2.921782     10.002545      0.305492
  H      -1.155178      8.584781      2.406466
  H      -2.152671     10.016379      2.708122
  H      -4.690616      9.813252      2.437160
  H      -6.658986      8.325974      2.799531
  H      -6.338908      5.854234      2.983972
  H      -2.249020      5.639752      4.718973
  H      -2.090054      6.399270      2.455803
  H     -11.063461     -2.077367      5.312977
  H     -10.000602     -1.233828      6.463074
  H     -10.164274     -3.006136      6.542224
  H      -9.062123     -3.244164      4.301797
  H      -8.002699     -2.422097      5.454752
  H     -10.209495     -1.971521      2.485808
  H     -10.132157     -0.006735      0.971599
  H      -8.740995      1.976586      1.578978
  H      -6.579066      2.922691      6.192898
  H      -7.374608     -0.074499      5.114419
  N      -2.520588      1.501203      3.370950
  N      -3.389617      1.353366      2.268953
  H      -2.857413      1.132744      1.413430
  H      -3.949243      2.289500      2.127495
  H      -4.088245      0.531192      2.503408
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.976102782423
  N      -2.053742      0.314160      6.115237
  Mo     -2.902180      1.912707      5.067685
  N      -4.545687      2.415253      6.186161
  C      -4.469820      3.066814      7.501543
  C      -3.508669      2.350901      8.427981
  N      -2.150969      2.318923      7.871822
  C      -1.358511      1.151052      8.280291
  C      -0.964913      0.294677      7.061464
  C      -1.459679      3.612707      7.900174
  C      -0.869113      3.967585      6.527351
  N      -1.851844      3.684340      5.504678
  H      -0.076791      0.721911      6.570389
  H      -0.717871     -0.734974      7.366410
  H      -0.455936      1.451188      8.835068
  H      -1.965564      0.536889      8.959486
  H      -0.564500      5.026120      6.503646
  H       0.026507      3.357881      6.325102
  H      -2.186080      4.392847      8.169252
  H      -0.665960      3.624351      8.667643
  H      -5.469489      3.069713      7.966075
  H      -4.179420      4.125147      7.378756
  H      -3.843901      1.311225      8.540202
  H      -3.538005      2.825166      9.428674
  C      -4.760186     -4.160389      8.842851
  C      -6.064902     -3.807959      8.114391
  C      -5.861682     -3.662647      6.629063
  C      -6.145621     -4.708081      5.740019
  C      -5.951467     -4.557212      4.363377
  C      -5.461504     -3.359670      3.851723
  C      -5.133603     -2.313781      4.731307
  C      -4.610682     -1.042016      4.180131
  O      -4.877846     -0.696912      3.009043
  N      -3.833467     -0.231324      4.974850
  C      -2.852095     -0.674975      5.771966
  C      -5.346493     -2.473526      6.107276
  C      -2.047606      9.499987      0.628505
  C      -2.088662      9.092573      2.109425
  C      -3.260661      8.193400      2.411718
  C      -4.559753      8.715025      2.496392
  C      -5.661096      7.875513      2.682831
  C      -5.483189      6.497130      2.799478
  C      -4.187113      5.967550      2.756404
  C      -4.037913      4.489104      2.900894
  O      -4.515261      3.726433      2.038030
  N      -3.413262      3.964383      4.005928
  C      -2.482179      4.564896      4.751873
  C      -3.087537      6.812286      2.554404
  C     -10.081143     -2.157174      5.874789
  C      -8.933371     -2.315428      4.869984
  C      -8.832548     -1.140898      3.930682
  C      -9.625858     -1.085033      2.772014
  C      -9.597380      0.027355      1.931932
  C      -8.794390      1.118945      2.247304
  C      -7.973170      1.074308      3.383642
  C      -7.158873      2.283408      3.710761
  O      -7.479031      3.413648      3.330381
  N      -5.960238      2.042251      4.388519
  C      -5.758985      2.466620      5.583730
  C      -7.985852     -0.062606      4.205409
  H      -4.351335     -5.112940      8.476638
  H      -3.997989     -3.383788      8.675046
  H      -4.922516     -4.255092      9.925862
  H      -6.820349     -4.582824      8.306832
  H      -6.467387     -2.866123      8.519320
  H      -6.545981     -5.646407      6.131254
  H      -6.197291     -5.375897      3.684670
  H      -5.326940     -3.219272      2.777880
  H      -2.684183     -1.726928      6.047646
  H      -5.153191     -1.637699      6.783587
  H      -1.182062     10.147545      0.426317
  H      -1.982704      8.613519     -0.022228
  H      -2.957210     10.053149      0.350539
  H      -1.155279      8.574934      2.377679
  H      -2.144535      9.997550      2.736474
  H      -4.704368      9.793397      2.401251
  H      -6.666325      8.294057      2.733264
  H      -6.332780      5.824194      2.932984
  H      -2.239668      5.637198      4.724245
  H      -2.080344      6.397013      2.464154
  H     -11.047585     -2.067642      5.354475
  H      -9.949950     -1.251885      6.492078
  H     -10.128705     -3.023542      6.548288
  H      -9.074339     -3.238108      4.283452
  H      -7.987303     -2.438338      5.423327
  H     -10.271908     -1.930902      2.524209
  H     -10.216431      0.048528      1.032983
  H      -8.785762      2.010388      1.619460
  H      -6.569125      2.913732      6.183598
  H      -7.340241     -0.094279      5.087142
  N      -2.501386      1.491819      3.372709
  N      -3.363792      1.339159      2.267957
  H      -2.825583      1.113857      1.418230
  H      -3.924175      2.274010      2.122918
  H      -4.063378      0.516341      2.504656
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.976449115030
  N      -2.053147      0.311398      6.113308
  Mo     -2.904661      1.909346      5.066889
  N      -4.545768      2.415049      6.186819
  C      -4.463870      3.070381      7.499925
  C      -3.499837      2.356314      8.425559
  N      -2.143866      2.321767      7.863383
  C      -1.349051      1.155591      8.271651
  C      -0.959503      0.295060      7.053667
  C      -1.452068      3.615103      7.886925
  C      -0.863910      3.965688      6.512212
  N      -1.850326      3.681002      5.493452
  H      -0.073385      0.720242      6.556828
  H      -0.710641     -0.732812      7.362355
  H      -0.444102      1.458575      8.821540
  H      -1.952419      0.542346      8.955266
  H      -0.558288      5.023915      6.484506
  H       0.030053      3.353957      6.308914
  H      -2.177898      4.396212      8.154578
  H      -0.657267      3.630333      8.653158
  H      -5.462226      3.078000      7.967329
  H      -4.171248      4.127933      7.373775
  H      -3.835620      1.317321      8.543801
  H      -3.524469      2.834705      9.424541
  C      -4.788581     -4.140447      8.879247
  C      -6.086966     -3.832226      8.120160
  C      -5.857280     -3.686869      6.637627
  C      -6.101038     -4.742470      5.748312
  C      -5.884840     -4.593548      4.374720
  C      -5.413088     -3.387493      3.865864
  C      -5.123004     -2.330406      4.744869
  C      -4.615191     -1.052035      4.191486
  O      -4.888100     -0.712653      3.019969
  N      -3.836889     -0.236451      4.981000
  C      -2.852148     -0.677834      5.774162
  C      -5.356776     -2.488449      6.118893
  C      -2.038406      9.474333      0.622219
  C      -2.096393      9.091595      2.109134
  C      -3.269154      8.194511      2.416541
  C      -4.566140      8.717927      2.519288
  C      -5.666383      7.880097      2.716840
  C      -5.490370      6.500771      2.824890
  C      -4.195701      5.968598      2.762302
  C      -4.047584      4.489512      2.900625
  O      -4.535314      3.729904      2.040690
  N      -3.418633      3.961712      4.000972
  C      -2.480153      4.560792      4.739795
  C      -3.096868      6.811862      2.550973
  C     -10.080353     -2.165612      5.849463
  C      -8.932303     -2.303746      4.841633
  C      -8.842516     -1.120575      3.912355
  C      -9.650646     -1.050623      2.765406
  C      -9.629443      0.070809      1.936211
  C      -8.816419      1.155429      2.251148
  C      -7.980418      1.095604      3.375741
  C      -7.154099      2.295358      3.704575
  O      -7.471307      3.429714      3.337052
  N      -5.958393      2.048015      4.384270
  C      -5.759262      2.472359      5.581349
  C      -7.989091     -0.048066      4.186882
  H      -4.341790     -5.081298      8.527056
  H      -4.047727     -3.341163      8.725766
  H      -4.973118     -4.234997      9.958765
  H      -6.821463     -4.630753      8.300727
  H      -6.528121     -2.901576      8.511247
  H      -6.486984     -5.687930      6.136732
  H      -6.098945     -5.421101      3.696098
  H      -5.261405     -3.249467      2.794291
  H      -2.683186     -1.729851      6.048926
  H      -5.192208     -1.645890      6.794456
  H      -1.174207     10.123640      0.420220
  H      -1.958919      8.578589     -0.012994
  H      -2.947264     10.017419      0.323545
  H      -1.164580      8.580687      2.396004
  H      -2.161481     10.006650      2.720119
  H      -4.710270      9.797055      2.430929
  H      -6.670197      8.300708      2.782694
  H      -6.339557      5.829391      2.967430
  H      -2.233719      5.632104      4.708466
  H      -2.091626      6.394934      2.449564
  H     -11.048467     -2.081928      5.332117
  H      -9.956752     -1.264972      6.473195
  H     -10.118546     -3.038425      6.515904
  H      -9.065684     -3.222311      4.247643
  H      -7.984395     -2.421079      5.391053
  H     -10.303703     -1.891411      2.518330
  H     -10.260183      0.103295      1.045886
  H      -8.811716      2.053148      1.632220
  H      -6.569930      2.921844      6.179577
  H      -7.332487     -0.090929      5.059380
  N      -2.506678      1.487184      3.371518
  N      -3.369291      1.338128      2.267376
  H      -2.831904      1.116689      1.416426
  H      -3.931496      2.272649      2.125932
  H      -4.068091      0.514633      2.501366
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.976787081825
  N      -2.054195      0.310534      6.116667
  Mo     -2.906798      1.907382      5.067950
  N      -4.542704      2.422175      6.190830
  C      -4.450628      3.081750      7.501135
  C      -3.482505      2.369308      8.424693
  N      -2.129534      2.331174      7.854264
  C      -1.331831      1.167684      8.263290
  C      -0.953304      0.296607      7.048213
  C      -1.437476      3.624123      7.869141
  C      -0.853940      3.967344      6.490839
  N      -1.845694      3.678719      5.478391
  H      -0.068911      0.714181      6.541419
  H      -0.706075     -0.729167      7.364225
  H      -0.420983      1.475510      8.801390
  H      -1.928200      0.559389      8.957995
  H      -0.547592      5.025287      6.456341
  H       0.038137      3.353238      6.286923
  H      -2.162797      4.406107      8.135058
  H      -0.640225      3.644919      8.632561
  H      -5.446675      3.095519      7.973108
  H      -4.154461      4.137896      7.369764
  H      -3.819648      1.331468      8.550704
  H      -3.499929      2.852868      9.421467
  C      -4.830882     -4.130069      8.916687
  C      -6.120995     -3.837419      8.137935
  C      -5.872994     -3.691224      6.657156
  C      -6.102213     -4.750097      5.767525
  C      -5.868562     -4.605075      4.396277
  C      -5.396285     -3.398823      3.888716
  C      -5.124920     -2.335917      4.765865
  C      -4.621203     -1.056570      4.208017
  O      -4.905873     -0.716780      3.039542
  N      -3.843395     -0.237074      4.994464
  C      -2.858051     -0.677008      5.786120
  C      -5.371103     -2.490709      6.139628
  C      -2.019738      9.461689      0.634200
  C      -2.108484      9.093671      2.123107
  C      -3.280255      8.190748      2.418974
  C      -4.579700      8.708078      2.523100
  C      -5.675820      7.865862      2.720558
  C      -5.495322      6.486817      2.823765
  C      -4.198522      5.959258      2.754148
  C      -4.043922      4.480798      2.888022
  O      -4.522988      3.719544      2.024717
  N      -3.417794      3.955011      3.989002
  C      -2.474519      4.555622      4.721261
  C      -3.102351      6.807457      2.547860
  C     -10.017808     -2.232821      5.802945
  C      -8.887084     -2.320142      4.769399
  C      -8.834486     -1.109928      3.872741
  C      -9.677032     -1.010958      2.754323
  C      -9.685663      0.135539      1.958023
  C      -8.863285      1.212857      2.277131
  C      -7.994407      1.123463      3.374063
  C      -7.158051      2.311084      3.716536
  O      -7.478803      3.453350      3.383044
  N      -5.961299      2.052205      4.388541
  C      -5.757318      2.489479      5.582716
  C      -7.979600     -0.040625      4.153748
  H      -4.367956     -5.065826      8.571494
  H      -4.097429     -3.322511      8.775415
  H      -5.031768     -4.225691      9.993190
  H      -6.847678     -4.646027      8.309581
  H      -6.579748     -2.911628      8.521052
  H      -6.486967     -5.696639      6.154133
  H      -6.067961     -5.437070      3.718911
  H      -5.230878     -3.264338      2.819297
  H      -2.692038     -1.729100      6.062734
  H      -5.214289     -1.645711      6.814126
  H      -1.159590     10.119962      0.445396
  H      -1.912069      8.562040      0.010654
  H      -2.927982      9.989193      0.308219
  H      -1.178442      8.593668      2.435239
  H      -2.193944     10.014611      2.722015
  H      -4.729404      9.787027      2.439302
  H      -6.681300      8.283289      2.790466
  H      -6.341584      5.812298      2.967781
  H      -2.222107      5.625300      4.680678
  H      -2.095497      6.394083      2.448165
  H     -10.997586     -2.153390      5.308826
  H      -9.897211     -1.348569      6.447221
  H     -10.027373     -3.124746      6.446000
  H      -9.016362     -3.223757      4.152900
  H      -7.927185     -2.433791      5.295039
  H     -10.334988     -1.847063      2.504011
  H     -10.343169      0.190696      1.088746
  H      -8.877516      2.127358      1.683469
  H      -6.566396      2.947077      6.178544
  H      -7.299047     -0.104211      5.005500
  N      -2.519419      1.478474      3.371903
  N      -3.391140      1.322291      2.276941
  H      -2.860514      1.115238      1.418629
  H      -3.973682      2.245224      2.148930
  H      -4.071943      0.487422      2.514281
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.977106949887
  N      -2.041756      0.304712      6.127920
  Mo     -2.898324      1.898468      5.076518
  N      -4.529963      2.419075      6.202925
  C      -4.430177      3.080345      7.511901
  C      -3.456411      2.370061      8.431719
  N      -2.106103      2.333624      7.854358
  C      -1.302611      1.174511      8.263880
  C      -0.934380      0.294156      7.051621
  C      -1.417703      3.628448      7.861766
  C      -0.840485      3.967342      6.479867
  N      -1.836590      3.672446      5.473587
  H      -0.052481      0.706075      6.535676
  H      -0.687357     -0.729719      7.373303
  H      -0.386395      1.488962      8.789222
  H      -1.890059      0.570654      8.970382
  H      -0.536647      5.025886      6.439765
  H       0.051848      3.354145      6.274749
  H      -2.144583      4.408904      8.127313
  H      -0.617583      3.655280      8.621866
  H      -5.423816      3.095063      7.988617
  H      -4.134280      4.136160      7.377068
  H      -3.791797      1.332068      8.561786
  H      -3.468989      2.855550      9.427635
  C      -4.843940     -4.136233      8.956043
  C      -6.127636     -3.843811      8.166954
  C      -5.868488     -3.699477      6.687076
  C      -6.092045     -4.761139      5.799140
  C      -5.845823     -4.622370      4.429335
  C      -5.369703     -3.418510      3.920265
  C      -5.109342     -2.350427      4.793965
  C      -4.608492     -1.071975      4.230164
  O      -4.899602     -0.735637      3.062456
  N      -3.834018     -0.246449      5.013751
  C      -2.848644     -0.682853      5.806124
  C      -5.362722     -2.499869      6.168049
  C      -2.063791      9.455519      0.620656
  C      -2.138912      9.081576      2.108619
  C      -3.304045      8.173029      2.413865
  C      -4.604540      8.684912      2.534350
  C      -5.694105      7.838823      2.747947
  C      -5.507299      6.460504      2.849192
  C      -4.209596      5.937716      2.758525
  C      -4.046124      4.460350      2.890163
  O      -4.526309      3.695000      2.031379
  N      -3.414977      3.939603      3.989267
  C      -2.468181      4.544709      4.713706
  C      -3.118931      6.790110      2.539718
  C     -10.032137     -2.237202      5.730184
  C      -8.904662     -2.306383      4.691096
  C      -8.849654     -1.078909      3.818610
  C      -9.694901     -0.951943      2.706190
  C      -9.698836      0.211797      1.933973
  C      -8.865347      1.276102      2.270299
  C      -7.994221      1.157710      3.362243
  C      -7.146914      2.328158      3.732004
  O      -7.451928      3.478681      3.415891
  N      -5.955572      2.046185      4.403351
  C      -5.744492      2.498166      5.592541
  C      -7.988398     -0.020312      4.119267
  H      -4.378627     -5.072188      8.614474
  H      -4.109436     -3.329030      8.821023
  H      -5.053907     -4.231250     10.030851
  H      -6.854748     -4.653405      8.334333
  H      -6.590020     -2.917793      8.545344
  H      -6.478964     -5.706413      6.186357
  H      -6.037666     -5.458043      3.754575
  H      -5.195150     -3.288898      2.852012
  H      -2.684510     -1.734426      6.086213
  H      -5.207565     -1.652579      6.840190
  H      -1.209912     10.120343      0.427325
  H      -1.953437      8.559669     -0.006683
  H      -2.978286      9.977034      0.303271
  H      -1.203518      8.585153      2.411125
  H      -2.223219     10.000197      2.710873
  H      -4.760609      9.763297      2.453013
  H      -6.700180      8.253077      2.832542
  H      -6.348623      5.783048      3.007330
  H      -2.214949      5.613894      4.664590
  H      -2.111897      6.379831      2.428199
  H     -11.013645     -2.145893      5.242434
  H      -9.906203     -1.366188      6.389433
  H     -10.042347     -3.141375      6.356886
  H      -9.039379     -3.197308      4.057967
  H      -7.944048     -2.431972      5.210185
  H     -10.359724     -1.778382      2.442139
  H     -10.358988      0.289113      1.068762
  H      -8.873122      2.202006      1.694607
  H      -6.549045      2.971520      6.183218
  H      -7.308360     -0.103669      4.969094
  N      -2.519535      1.464233      3.379932
  N      -3.395450      1.319490      2.287432
  H      -2.870198      1.102041      1.428635
  H      -3.963774      2.249854      2.159044
  H      -4.088840      0.498136      2.528488
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.977374898570
  N      -2.031764      0.298932      6.140973
  Mo     -2.890498      1.890421      5.085957
  N      -4.519805      2.413592      6.215624
  C      -4.413121      3.077627      7.522736
  C      -3.432830      2.371559      8.438932
  N      -2.085177      2.336691      7.855510
  C      -1.277709      1.181218      8.266760
  C      -0.919306      0.290956      7.058223
  C      -1.399606      3.633022      7.855546
  C      -0.827037      3.966884      6.470523
  N      -1.827076      3.666452      5.469836
  H      -0.038972      0.696221      6.534254
  H      -0.673990     -0.731338      7.386477
  H      -0.356630      1.501269      8.780115
  H      -1.857443      0.582456      8.984151
  H      -0.525043      5.025762      6.424729
  H       0.065195      3.353704      6.264995
  H      -2.127814      4.412658      8.119654
  H      -0.597480      3.665878      8.613194
  H      -5.404282      3.092271      8.004355
  H      -4.119137      4.133580      7.383952
  H      -3.765471      1.333188      8.573762
  H      -3.441103      2.859741      9.433660
  C      -4.876337     -4.115287      8.997043
  C      -6.151888     -3.821050      8.195646
  C      -5.880527     -3.687719      6.717261
  C      -6.104041     -4.754301      5.835069
  C      -5.844997     -4.627407      4.466680
  C      -5.358276     -3.429828      3.952743
  C      -5.101998     -2.356289      4.820472
  C      -4.600414     -1.080808      4.251241
  O      -4.895063     -0.747465      3.083807
  N      -3.827274     -0.252520      5.032815
  C      -2.841894     -0.687935      5.825775
  C      -5.364320     -2.494443      6.193783
  C      -2.114132      9.435634      0.583264
  C      -2.156084      9.060917      2.072005
  C      -3.317259      8.157405      2.406160
  C      -4.612071      8.674277      2.561131
  C      -5.698206      7.833119      2.807119
  C      -5.515096      6.453927      2.905029
  C      -4.222629      5.925796      2.776091
  C      -4.059755      4.448431      2.903574
  O      -4.559772      3.683781      2.055505
  N      -3.415556      3.927227      3.994173
  C      -2.460892      4.534655      4.707400
  C      -3.134564      6.773511      2.527471
  C      -9.987905     -2.298789      5.635455
  C      -8.880077     -2.322552      4.573292
  C      -8.845873     -1.061789      3.747585
  C      -9.711863     -0.894481      2.656994
  C      -9.732172      0.298324      1.929246
  C      -8.891956      1.350506      2.287948
  C      -8.001708      1.192873      3.359368
  C      -7.148379      2.346453      3.763853
  O      -7.451350      3.508463      3.491511
  N      -5.957239      2.037106      4.423204
  C      -5.734564      2.501902      5.606602
  C      -7.982786     -0.011864      4.073100
  H      -4.413027     -5.055339      8.664084
  H      -4.136494     -3.312262      8.864831
  H      -5.096579     -4.203153     10.070255
  H      -6.883926     -4.626483      8.361343
  H      -6.613337     -2.890655      8.564280
  H      -6.499193     -5.694719      6.225906
  H      -6.035017     -5.467630      3.797188
  H      -5.174789     -3.308502      2.885377
  H      -2.680577     -1.739004      6.109564
  H      -5.207994     -1.643088      6.860552
  H      -1.264494     10.099974      0.370873
  H      -2.017453      8.540221     -0.046482
  H      -3.035041      9.957433      0.286292
  H      -1.215625      8.560584      2.351905
  H      -2.222027      9.979740      2.676166
  H      -4.766919      9.753169      2.482769
  H      -6.699731      8.252193      2.920210
  H      -6.353975      5.780215      3.089901
  H      -2.207172      5.603361      4.651255
  H      -2.132946      6.358391      2.388918
  H     -10.979109     -2.193873      5.171467
  H      -9.852136     -1.452868      6.323902
  H      -9.982624     -3.226112      6.227784
  H      -9.024065     -3.189209      3.909417
  H      -7.909579     -2.463364      5.068729
  H     -10.380694     -1.711692      2.374932
  H     -10.408792      0.406407      1.080052
  H      -8.910010      2.296798      1.746548
  H      -6.533086      2.988406      6.195240
  H      -7.289679     -0.123116      4.908916
  N      -2.513733      1.450629      3.390231
  N      -3.389130      1.298584      2.298793
  H      -2.863694      1.075609      1.441768
  H      -3.959210      2.227183      2.163121
  H      -4.081985      0.480139      2.545586
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.977558319642
  N      -2.019804      0.296222      6.149250
  Mo     -2.884663      1.885575      5.094335
  N      -4.511571      2.405636      6.230333
  C      -4.399287      3.069689      7.537065
  C      -3.410969      2.367483      8.447164
  N      -2.066226      2.338452      7.857521
  C      -1.252689      1.186859      8.267505
  C      -0.902653      0.290884      7.060502
  C      -1.386281      3.637784      7.853016
  C      -0.820556      3.971344      6.465194
  N      -1.824296      3.665363      5.469879
  H      -0.024891      0.692942      6.529864
  H      -0.656837     -0.730396      7.392091
  H      -0.327646      1.512367      8.769850
  H      -1.823706      0.590558      8.993896
  H      -0.522946      5.031305      6.416194
  H       0.073039      3.360983      6.257139
  H      -2.117110      4.414496      8.118433
  H      -0.581529      3.675881      8.607539
  H      -5.387633      3.080072      8.024314
  H      -4.110243      4.126876      7.396900
  H      -3.738519      1.327640      8.583392
  H      -3.415932      2.855269      9.442139
  C      -4.909623     -4.089292      9.029243
  C      -6.174805     -3.801463      8.209320
  C      -5.884550     -3.680828      6.734213
  C      -6.094753     -4.755588      5.858642
  C      -5.817448     -4.640383      4.493078
  C      -5.326829     -3.445904      3.975292
  C      -5.085064     -2.364655      4.837432
  C      -4.587853     -1.089195      4.265427
  O      -4.878586     -0.762405      3.095391
  N      -3.817676     -0.257691      5.046060
  C      -2.830390     -0.691540      5.838094
  C      -5.363964     -2.491415      6.207782
  C      -2.141458      9.415701      0.557716
  C      -2.166483      9.041558      2.046802
  C      -3.326289      8.142285      2.396755
  C      -4.617567      8.663163      2.565957
  C      -5.702673      7.826063      2.829094
  C      -5.522984      6.446434      2.929697
  C      -4.233890      5.914324      2.784685
  C      -4.071950      4.437116      2.913445
  O      -4.572521      3.670850      2.067149
  N      -3.420251      3.917959      4.000531
  C      -2.463197      4.529682      4.707407
  C      -3.146422      6.758026      2.519529
  C      -9.960931     -2.346822      5.561344
  C      -8.874674     -2.335063      4.477055
  C      -8.854761     -1.046023      3.694957
  C      -9.737525     -0.841662      2.624188
  C      -9.768950      0.375337      1.937357
  C      -8.922488      1.415023      2.317390
  C      -8.016537      1.221735      3.369891
  C      -7.157876      2.359276      3.805710
  O      -7.461551      3.531080      3.578230
  N      -5.965298      2.023688      4.450364
  C      -5.728134      2.498414      5.627537
  C      -7.987699     -0.006390      4.043220
  H      -4.442190     -5.031757      8.709199
  H      -4.167787     -3.286900      8.901079
  H      -5.144160     -4.168927     10.099901
  H      -6.908902     -4.605464      8.371372
  H      -6.641042     -2.868277      8.564224
  H      -6.494089     -5.693202      6.252287
  H      -5.997184     -5.487027      3.828838
  H      -5.130507     -3.332574      2.909482
  H      -2.668687     -1.742107      6.123503
  H      -5.218189     -1.633631      6.868589
  H      -1.293666     10.079082      0.335068
  H      -2.052363      8.519754     -0.072559
  H      -3.065061      9.938025      0.270689
  H      -1.224272      8.538306      2.315257
  H      -2.221648      9.961092      2.651145
  H      -4.770986      9.742135      2.485297
  H      -6.701342      8.248848      2.953677
  H      -6.361105      5.775754      3.128752
  H      -2.211829      5.598640      4.646129
  H      -2.148179      6.338920      2.369231
  H     -10.961156     -2.224758      5.121892
  H      -9.809316     -1.525068      6.275584
  H      -9.945537     -3.293901      6.121115
  H      -9.034019     -3.178121      3.786686
  H      -7.894760     -2.494355      4.947937
  H     -10.410946     -1.648988      2.325152
  H     -10.459077      0.511580      1.102942
  H      -8.947950      2.378731      1.807823
  H      -6.518877      2.996896      6.216489
  H      -7.283988     -0.143496      4.866340
  N      -2.511312      1.445692      3.397713
  N      -3.388091      1.291419      2.307469
  H      -2.863360      1.070965      1.449392
  H      -3.963186      2.217267      2.172715
  H      -4.077491      0.471258      2.555098
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.977727464564
  N      -2.006378      0.294899      6.164620
  Mo     -2.877474      1.882196      5.109221
  N      -4.499598      2.403729      6.251544
  C      -4.380984      3.066420      7.558467
  C      -3.385055      2.366101      8.461606
  N      -2.043012      2.342342      7.866357
  C      -1.224055      1.194235      8.275116
  C      -0.884724      0.290822      7.070248
  C      -1.367632      3.644249      7.856726
  C      -0.809990      3.976573      6.465017
  N      -1.818481      3.664699      5.476458
  H      -0.008648      0.687129      6.532731
  H      -0.641308     -0.729833      7.405880
  H      -0.293938      1.525064      8.764055
  H      -1.785406      0.602162      9.012377
  H      -0.516464      5.037434      6.412088
  H       0.084626      3.368501      6.254719
  H      -2.100199      4.418208      8.125353
  H      -0.558711      3.686141      8.606593
  H      -5.366237      3.072181      8.051654
  H      -4.095671      4.124558      7.417650
  H      -3.709046      1.325122      8.597798
  H      -3.386594      2.852397      9.457382
  C      -4.927380     -4.098559      9.056979
  C      -6.185668     -3.798394      8.231067
  C      -5.886864     -3.680894      6.757979
  C      -6.095946     -4.756781      5.883652
  C      -5.809470     -4.646356      4.519807
  C      -5.311440     -3.454883      4.002294
  C      -5.072611     -2.372488      4.863908
  C      -4.578931     -1.095980      4.291524
  O      -4.875397     -0.769489      3.123290
  N      -3.809783     -0.262049      5.070608
  C      -2.818312     -0.693941      5.859112
  C      -5.360392     -2.494311      6.232355
  C      -2.188413      9.385595      0.514782
  C      -2.189131      9.020629      2.005927
  C      -3.343751      8.124930      2.380055
  C      -4.631852      8.648322      2.564090
  C      -5.713720      7.814390      2.849789
  C      -5.534844      6.435270      2.959179
  C      -4.248724      5.900903      2.797934
  C      -4.084070      4.424765      2.931071
  O      -4.589822      3.654492      2.091539
  N      -3.421066      3.908948      4.012917
  C      -2.462553      4.525192      4.713952
  C      -3.164244      6.741402      2.509780
  C      -9.943797     -2.380599      5.467551
  C      -8.872973     -2.335654      4.369101
  C      -8.858799     -1.020767      3.631474
  C      -9.752228     -0.777372      2.578092
  C      -9.788028      0.462694      1.934101
  C      -8.935604      1.487323      2.340143
  C      -8.019776      1.256621      3.376424
  C      -7.158358      2.375958      3.850283
  O      -7.455623      3.556311      3.657662
  N      -5.966426      2.013113      4.483842
  C      -5.716638      2.501887      5.653485
  C      -7.986403      0.005371      4.006899
  H      -4.466961     -5.044582      8.737532
  H      -4.177421     -3.302470      8.934772
  H      -5.168693     -4.177689     10.126055
  H      -6.927595     -4.595840      8.388697
  H      -6.645042     -2.861363      8.584094
  H      -6.502469     -5.691643      6.276688
  H      -5.988995     -5.494234      3.857139
  H      -5.108448     -3.343854      2.937429
  H      -2.655448     -1.743386      6.148032
  H      -5.217223     -1.634464      6.890960
  H      -1.344941     10.048085      0.274088
  H      -2.107605      8.485256     -0.110532
  H      -3.117234      9.904006      0.238131
  H      -1.242703      8.519071      2.261975
  H      -2.233786      9.944032      2.605076
  H      -4.786671      9.726453      2.476246
  H      -6.709635      8.240154      2.985594
  H      -6.370468      5.767099      3.176611
  H      -2.213078      5.594214      4.647158
  H      -2.169693      6.318421      2.344998
  H     -10.949845     -2.238416      5.047855
  H      -9.776917     -1.584329      6.207431
  H      -9.925646     -3.346254      5.993868
  H      -9.046044     -3.154640      3.653262
  H      -7.886923     -2.514043      4.820043
  H     -10.431043     -1.572476      2.259186
  H     -10.487777      0.628741      1.113179
  H      -8.963429      2.467980      1.864058
  H      -6.498411      3.020030      6.237158
  H      -7.276480     -0.160079      4.819107
  N      -2.510701      1.440340      3.411743
  N      -3.389318      1.283575      2.323385
  H      -2.864786      1.069826      1.463629
  H      -3.973046      2.204539      2.193565
  H      -4.070361      0.457499      2.570487
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.977843616133
  N      -1.993887      0.295913      6.174914
  Mo     -2.871624      1.882022      5.121500
  N      -4.490365      2.401509      6.270143
  C      -4.366575      3.062275      7.577608
  C      -3.362326      2.364370      8.472894
  N      -2.023351      2.347327      7.871130
  C      -1.198163      1.202972      8.278184
  C      -0.868016      0.293420      7.075110
  C      -1.353702      3.652378      7.858381
  C      -0.803487      3.985227      6.463818
  N      -1.816107      3.668114      5.481217
  H       0.006260      0.685157      6.531481
  H      -0.625646     -0.726473      7.414200
  H      -0.263913      1.539355      8.754863
  H      -1.749821      0.613986      9.025080
  H      -0.514493      5.047130      6.408025
  H       0.092371      3.379961      6.250699
  H      -2.088743      4.423070      8.129590
  H      -0.541810      3.698564      8.604700
  H      -5.348607      3.061802      8.076908
  H      -4.086822      4.121994      7.437412
  H      -3.681278      1.321743      8.608346
  H      -3.360546      2.848334      9.469820
  C      -4.979913     -4.085122      9.075898
  C      -6.223320     -3.778423      8.230101
  C      -5.901867     -3.670694      6.761729
  C      -6.099549     -4.751966      5.891487
  C      -5.790547     -4.651790      4.532008
  C      -5.281575     -3.464632      4.014789
  C      -5.056095     -2.377021      4.873314
  C      -4.560417     -1.101400      4.301160
  O      -4.849871     -0.778599      3.130446
  N      -3.798611     -0.264269      5.083885
  C      -2.805236     -0.694236      5.871829
  C      -5.366117     -2.488653      6.236979
  C      -2.207975      9.339532      0.472963
  C      -2.201783      9.002486      1.970497
  C      -3.353936      8.113622      2.367131
  C      -4.637040      8.642906      2.566823
  C      -5.717533      7.815047      2.874517
  C      -5.542988      6.435788      2.990539
  C      -4.261600      5.895773      2.812015
  C      -4.097938      4.419773      2.947042
  O      -4.610131      3.647578      2.113085
  N      -3.425652      3.905393      4.023939
  C      -2.465188      4.525299      4.719269
  C      -3.178298      6.730121      2.502007
  C      -9.897281     -2.435522      5.399096
  C      -8.852961     -2.351560      4.277758
  C      -8.857143     -1.011495      3.586150
  C      -9.770922     -0.733982      2.558648
  C      -9.822497      0.527727      1.958910
  C      -8.966332      1.540814      2.384586
  C      -8.030971      1.277804      3.395842
  C      -7.167093      2.382084      3.897949
  O      -7.471256      3.568264      3.753695
  N      -5.973026      1.998159      4.517438
  C      -5.708907      2.501876      5.678513
  C      -7.981404      0.004744      3.981631
  H      -4.522213     -5.035836      8.766782
  H      -4.221720     -3.295111      8.962942
  H      -5.238541     -4.158341     10.141238
  H      -6.973887     -4.569102      8.379600
  H      -6.680116     -2.836341      8.572431
  H      -6.515325     -5.683038      6.284083
  H      -5.961393     -5.504124      3.872768
  H      -5.061079     -3.360346      2.952810
  H      -2.640405     -1.743176      6.161363
  H      -5.232797     -1.623952      6.891154
  H      -1.367398      9.999799      0.216491
  H      -2.125798      8.427532     -0.135542
  H      -3.139512      9.849148      0.189342
  H      -1.253566      8.506880      2.231497
  H      -2.244551      9.936845      2.552670
  H      -4.789968      9.720841      2.473406
  H      -6.709363      8.246209      3.022439
  H      -6.377712      5.772424      3.225509
  H      -2.217354      5.594376      4.647644
  H      -2.188527      6.301000      2.324710
  H     -10.913071     -2.279244      5.009147
  H      -9.711949     -1.665269      6.162229
  H      -9.866976     -3.418900      5.890470
  H      -9.043572     -3.145759      3.538637
  H      -7.855891     -2.543746      4.698233
  H     -10.453290     -1.519879      2.224945
  H     -10.538588      0.719522      1.157676
  H      -9.005270      2.537337      1.943339
  H      -6.482071      3.036645      6.258343
  H      -7.256523     -0.186079      4.774786
  N      -2.511347      1.442128      3.422056
  N      -3.393274      1.287328      2.335685
  H      -2.871235      1.074726      1.474067
  H      -3.978099      2.208116      2.208108
  H      -4.072852      0.462297      2.584260
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.977888145987
  N      -1.981305      0.298475      6.187147
  Mo     -2.866963      1.880300      5.132293
  N      -4.482453      2.401910      6.285185
  C      -4.354213      3.063461      7.591888
  C      -3.343716      2.368228      8.482051
  N      -2.006919      2.356256      7.875594
  C      -1.175252      1.216502      8.283115
  C      -0.852203      0.299761      7.083182
  C      -1.343393      3.664498      7.858391
  C      -0.800901      3.996283      6.460475
  N      -1.816838      3.671518      5.483892
  H       0.020595      0.686990      6.534117
  H      -0.610587     -0.718812      7.426841
  H      -0.237754      1.559333      8.748230
  H      -1.717733      0.631309      9.039523
  H      -0.517292      5.059328      6.400351
  H       0.096747      3.394236      6.245679
  H      -2.080894      4.432086      8.131812
  H      -0.528249      3.715626      8.600821
  H      -5.333568      3.058933      8.096185
  H      -4.078269      4.124004      7.450537
  H      -3.658850      1.324486      8.617695
  H      -3.339944      2.851305      9.479436
  C      -4.982201     -4.106960      9.091982
  C      -6.218596     -3.793812      8.238231
  C      -5.885775     -3.685703      6.772633
  C      -6.070527     -4.769807      5.903204
  C      -5.748063     -4.672434      4.546836
  C      -5.239205     -3.484349      4.031589
  C      -5.028754     -2.393060      4.889471
  C      -4.539852     -1.114607      4.317087
  O      -4.827042     -0.796924      3.144608
  N      -3.786549     -0.270902      5.101121
  C      -2.790019     -0.694954      5.888380
  C      -5.351321     -2.502184      6.250183
  C      -2.224936      9.298538      0.451718
  C      -2.221607      8.986677      1.954564
  C      -3.371816      8.100611      2.361735
  C      -4.653467      8.631706      2.564648
  C      -5.733234      7.806063      2.881267
  C      -5.559762      6.427139      3.003307
  C      -4.279721      5.885746      2.820580
  C      -4.113695      4.410365      2.958675
  O      -4.626143      3.635455      2.127121
  N      -3.431724      3.898701      4.030945
  C      -2.471700      4.524049      4.721806
  C      -3.197249      6.717700      2.501239
  C      -9.922869     -2.422094      5.343672
  C      -8.888975     -2.332799      4.213340
  C      -8.882316     -0.981402      3.545267
  C      -9.796066     -0.675231      2.525708
  C      -9.836049      0.597711      1.949609
  C      -8.969932      1.594096      2.392960
  C      -8.035032      1.302985      3.397332
  C      -7.165062      2.389361      3.924775
  O      -7.458847      3.581188      3.798513
  N      -5.976407      1.984401      4.545549
  C      -5.701418      2.504728      5.697710
  C      -7.995196      0.018118      3.957697
  H      -4.525819     -5.058548      8.783779
  H      -4.220275     -3.319343      8.986854
  H      -5.249075     -4.181824     10.155163
  H      -6.973082     -4.581953      8.381464
  H      -6.673668     -2.850544      8.579225
  H      -6.486600     -5.701523      6.294109
  H      -5.909019     -5.527567      3.888676
  H      -5.008602     -3.381261      2.971528
  H      -2.620563     -1.742178      6.181493
  H      -5.228384     -1.634721      6.902731
  H      -1.387029      9.958893      0.186743
  H      -2.135080      8.376301     -0.140767
  H      -3.158580      9.797299      0.155748
  H      -1.272110      8.499519      2.226327
  H      -2.269903      9.930245      2.521348
  H      -4.806635      9.709119      2.466430
  H      -6.723590      8.239344      3.031825
  H      -6.393881      5.765696      3.245819
  H      -2.227390      5.593617      4.645563
  H      -2.209098      6.285802      2.321620
  H     -10.940385     -2.244845      4.967144
  H      -9.718523     -1.667804      6.118447
  H      -9.901461     -3.414193      5.817102
  H      -9.098070     -3.112141      3.463209
  H      -7.890096     -2.543797      4.619743
  H     -10.487191     -1.447866      2.179358
  H     -10.552739      0.811708      1.154347
  H      -8.999794      2.599533      1.971515
  H      -6.465653      3.061066      6.268535
  H      -7.270560     -0.195287      4.745178
  N      -2.512315      1.438308      3.432460
  N      -3.397197      1.272952      2.349833
  H      -2.876334      1.064778      1.486328
  H      -3.993694      2.186865      2.223324
  H      -4.065381      0.440711      2.603308
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.977974757076
  N      -1.986234      0.297525      6.191676
  Mo     -2.874121      1.880106      5.138043
  N      -4.482269      2.411061      6.296443
  C      -4.347498      3.066233      7.605967
  C      -3.332366      2.366054      8.486931
  N      -1.998006      2.357649      7.875570
  C      -1.163502      1.218896      8.281483
  C      -0.853625      0.294995      7.083539
  C      -1.336332      3.667259      7.856025
  C      -0.801677      3.998861      6.454509
  N      -1.822449      3.671592      5.483871
  H       0.019675      0.673465      6.529418
  H      -0.619000     -0.724483      7.429709
  H      -0.220655      1.563858      8.733655
  H      -1.697981      0.639786      9.048086
  H      -0.519783      5.062120      6.391923
  H       0.095717      3.397494      6.236895
  H      -2.073300      4.433453      8.134581
  H      -0.516692      3.717906      8.593601
  H      -5.323501      3.056818      8.116316
  H      -4.072763      4.127300      7.467883
  H      -3.647172      1.321633      8.617141
  H      -3.324890      2.842914      9.487180
  C      -4.974937     -4.120297      9.112665
  C      -6.212396     -3.786241      8.268129
  C      -5.887146     -3.682241      6.800791
  C      -6.076988     -4.768588      5.935335
  C      -5.758409     -4.677094      4.577155
  C      -5.249197     -3.491851      4.056326
  C      -5.036129     -2.398209      4.910993
  C      -4.552812     -1.119747      4.335351
  O      -4.843582     -0.807766      3.162562
  N      -3.798357     -0.272916      5.115541
  C      -2.796709     -0.696198      5.897032
  C      -5.353784     -2.501985      6.272903
  C      -2.223410      9.251471      0.433750
  C      -2.228878      8.973827      1.943043
  C      -3.379364      8.093200      2.358979
  C      -4.658596      8.630014      2.562736
  C      -5.741317      7.809324      2.883704
  C      -5.572955      6.430509      3.010911
  C      -4.295508      5.884078      2.827163
  C      -4.130954      4.408909      2.967809
  O      -4.647012      3.633398      2.139002
  N      -3.440370      3.896923      4.034432
  C      -2.480157      4.523204      4.722831
  C      -3.210400      6.710561      2.502315
  C      -9.863442     -2.460757      5.272255
  C      -8.859248     -2.336303      4.118753
  C      -8.870652     -0.964963      3.492220
  C      -9.799528     -0.633824      2.494672
  C      -9.854898      0.655522      1.958408
  C      -8.992119      1.644844      2.422459
  C      -8.043633      1.330911      3.406407
  C      -7.179905      2.408031      3.961399
  O      -7.480995      3.602156      3.868802
  N      -5.988840      1.987815      4.570216
  C      -5.701097      2.520881      5.714279
  C      -7.985476      0.028504      3.924437
  H      -4.535097     -5.077755      8.798967
  H      -4.201951     -3.343847      9.004477
  H      -5.235732     -4.194207     10.177606
  H      -6.978303     -4.562022      8.415479
  H      -6.649207     -2.836431      8.614244
  H      -6.494275     -5.697691      6.330713
  H      -5.924006     -5.534078      3.922692
  H      -5.021320     -3.391830      2.994923
  H      -2.626312     -1.742403      6.193616
  H      -5.227889     -1.631898      6.921440
  H      -1.386217      9.908645      0.159191
  H      -2.125457      8.315899     -0.136385
  H      -3.157779      9.738010      0.119549
  H      -1.279096      8.497490      2.232230
  H      -2.285312      9.929063      2.488566
  H      -4.808535      9.707367      2.460850
  H      -6.729179      8.247740      3.034428
  H      -6.409239      5.773374      3.257533
  H      -2.235154      5.592410      4.643245
  H      -2.224715      6.272272      2.321925
  H     -10.890469     -2.270891      4.928008
  H      -9.637392     -1.730834      6.064642
  H      -9.831330     -3.467059      5.713805
  H      -9.087635     -3.093517      3.351622
  H      -7.849018     -2.557563      4.492386
  H     -10.489077     -1.400861      2.133001
  H     -10.583118      0.888098      1.179600
  H      -9.033935      2.662691      2.033348
  H      -6.455215      3.097945      6.277624
  H      -7.248267     -0.204729      4.693861
  N      -2.528727      1.437128      3.437054
  N      -3.415107      1.276868      2.355497
  H      -2.894834      1.072017      1.490802
  H      -4.011354      2.191345      2.234537
  H      -4.080978      0.442146      2.607721
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.978034040653
  N      -1.985248      0.293474      6.193616
  Mo     -2.873227      1.878616      5.145334
  N      -4.476275      2.413972      6.308366
  C      -4.337112      3.065175      7.619467
  C      -3.320253      2.360420      8.494545
  N      -1.988157      2.351672      7.877055
  C      -1.153079      1.212165      8.280320
  C      -0.849185      0.287801      7.081293
  C      -1.325094      3.660759      7.857624
  C      -0.794633      3.993871      6.454883
  N      -1.818754      3.669024      5.486869
  H       0.023411      0.664097      6.524447
  H      -0.615372     -0.732197      7.426088
  H      -0.208408      1.556204      8.729345
  H      -1.685511      0.633908      9.049039
  H      -0.511573      5.056814      6.392201
  H       0.101134      3.391494      6.233126
  H      -2.059807      4.428081      8.139014
  H      -0.503479      3.709628      8.593030
  H      -5.311369      3.055900      8.133324
  H      -4.061471      4.126295      7.484018
  H      -3.635661      1.315858      8.622234
  H      -3.308673      2.833627      9.496470
  C      -4.992508     -4.122022      9.118367
  C      -6.228568     -3.777400      8.275685
  C      -5.904582     -3.674466      6.807544
  C      -6.098670     -4.760224      5.942090
  C      -5.781544     -4.669489      4.583320
  C      -5.268837     -3.485725      4.062022
  C      -5.049015     -2.393494      4.916435
  C      -4.557514     -1.117792      4.340607
  O      -4.848438     -0.801860      3.168518
  N      -3.800177     -0.273690      5.120758
  C      -2.796196     -0.699287      5.898155
  C      -5.366654     -2.496440      6.278820
  C      -2.248040      9.212728      0.404726
  C      -2.254051      8.975656      1.921313
  C      -3.397558      8.095405      2.357146
  C      -4.674405      8.630792      2.578458
  C      -5.751920      7.808760      2.913451
  C      -5.579695      6.430098      3.037049
  C      -4.303524      5.885631      2.839211
  C      -4.135083      4.410236      2.978327
  O      -4.659531      3.633657      2.155395
  N      -3.441416      3.898209      4.042948
  C      -2.477750      4.522402      4.728693
  C      -3.224186      6.713295      2.499880
  C      -9.830875     -2.466352      5.247082
  C      -8.831162     -2.333591      4.090419
  C      -8.845855     -0.957437      3.473487
  C      -9.767717     -0.624873      2.469592
  C      -9.825289      0.667637      1.940820
  C      -8.971946      1.658173      2.419174
  C      -8.030226      1.343087      3.409624
  C      -7.173401      2.422547      3.971463
  O      -7.478867      3.615793      3.880541
  N      -5.981313      2.004054      4.578678
  C      -5.694550      2.530415      5.726535
  C      -7.970096      0.038002      3.920279
  H      -4.560685     -5.083098      8.804365
  H      -4.213783     -3.351947      9.008614
  H      -5.252237     -4.194017     10.183775
  H      -7.000961     -4.546636      8.424037
  H      -6.656440     -2.823955      8.623410
  H      -6.518411     -5.687909      6.338154
  H      -5.950209     -5.525681      3.928533
  H      -5.041680     -3.386517      3.000527
  H      -2.624917     -1.746320      6.191051
  H      -5.237198     -1.627070      6.927485
  H      -1.415975      9.869728      0.114291
  H      -2.141492      8.263173     -0.140565
  H      -3.186109      9.683280      0.076998
  H      -1.300518      8.515522      2.224672
  H      -2.321030      9.943946      2.442180
  H      -4.826106      9.708158      2.478753
  H      -6.738415      8.245411      3.077197
  H      -6.412137      5.772085      3.293880
  H      -2.231666      5.591320      4.649986
  H      -2.240251      6.276795      2.308275
  H     -10.858945     -2.275029      4.906940
  H      -9.602916     -1.742550      6.044195
  H      -9.796259     -3.476153      5.680943
  H      -9.061804     -3.085097      3.318678
  H      -7.818852     -2.556124      4.458374
  H     -10.449174     -1.393382      2.095949
  H     -10.546723      0.901419      1.155809
  H      -9.015527      2.678287      2.036127
  H      -6.448020      3.107098      6.291187
  H      -7.237748     -0.196956      4.694161
  N      -2.536110      1.438483      3.442324
  N      -3.428235      1.279865      2.364710
  H      -2.912442      1.078111      1.496443
  H      -4.024597      2.194818      2.248248
  H      -4.092327      0.442338      2.616978
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.978087067922
  N      -1.976112      0.293829      6.196485
  Mo     -2.865523      1.878402      5.150207
  N      -4.471860      2.413218      6.310910
  C      -4.335654      3.058924      7.625425
  C      -3.317701      2.352199      8.497774
  N      -1.985194      2.349529      7.880710
  C      -1.145527      1.212693      8.283873
  C      -0.840644      0.288260      7.084957
  C      -1.327967      3.661464      7.866371
  C      -0.798141      4.000597      6.465397
  N      -1.819425      3.673185      5.495106
  H       0.032677      0.664587      6.529082
  H      -0.606989     -0.731924      7.429051
  H      -0.201517      1.560073      8.731590
  H      -1.675323      0.633929      9.054139
  H      -0.519827      5.064945      6.405078
  H       0.100513      3.402853      6.242579
  H      -2.065767      4.425317      8.148897
  H      -0.507631      3.711540      8.602944
  H      -5.310000      3.044152      8.138927
  H      -4.063459      4.121476      7.495038
  H      -3.630295      1.306017      8.619422
  H      -3.308024      2.819638      9.502408
  C      -5.027365     -4.125935      9.116355
  C      -6.252451     -3.770954      8.261688
  C      -5.912022     -3.672893      6.796925
  C      -6.094976     -4.762227      5.933354
  C      -5.761819     -4.676527      4.578211
  C      -5.245245     -3.493922      4.058106
  C      -5.035260     -2.398048      4.910543
  C      -4.537673     -1.124643      4.334918
  O      -4.831727     -0.804767      3.164165
  N      -3.785553     -0.278691      5.118181
  C      -2.781099     -0.701753      5.895460
  C      -5.367214     -2.496700      6.270222
  C      -2.254408      9.163375      0.381508
  C      -2.273901      8.977041      1.905440
  C      -3.411805      8.096174      2.355299
  C      -4.688121      8.628565      2.586690
  C      -5.761508      7.803552      2.928539
  C      -5.584548      6.425262      3.049310
  C      -4.308075      5.884224      2.844099
  C      -4.133740      4.409288      2.982869
  O      -4.657386      3.630785      2.160971
  N      -3.439352      3.899184      4.047644
  C      -2.480125      4.525594      4.737233
  C      -3.233203      6.714654      2.498462
  C      -9.794181     -2.455086      5.261611
  C      -8.834026     -2.325801      4.071446
  C      -8.853584     -0.945147      3.465023
  C      -9.781351     -0.604146      2.469286
  C      -9.839712      0.692368      1.950044
  C      -8.980064      1.676869      2.429837
  C      -8.032936      1.352473      3.412399
  C      -7.169275      2.427241      3.972226
  O      -7.475389      3.620845      3.890691
  N      -5.979684      2.004641      4.581496
  C      -5.690125      2.531164      5.729268
  C      -7.973793      0.044997      3.914111
  H      -4.601330     -5.091607      8.808383
  H      -4.240974     -3.363195      9.011270
  H      -5.297084     -4.193687     10.179585
  H      -7.034173     -4.532150      8.404092
  H      -6.673696     -2.812547      8.604014
  H      -6.517753     -5.688964      6.328471
  H      -5.921361     -5.535270      3.924481
  H      -5.006991     -3.398804      2.998716
  H      -2.604864     -1.748836      6.185205
  H      -5.244730     -1.625316      6.917592
  H      -1.425981      9.818916      0.077496
  H      -2.133970      8.197340     -0.130542
  H      -3.193825      9.613608      0.030053
  H      -1.318203      8.538568      2.233555
  H      -2.358883      9.960361      2.394152
  H      -4.841997      9.705900      2.489330
  H      -6.748194      8.237232      3.099445
  H      -6.413782      5.765165      3.311005
  H      -2.238463      5.595789      4.662130
  H      -2.249118      6.281052      2.301384
  H     -10.830723     -2.249006      4.957799
  H      -9.530412     -1.740739      6.055827
  H      -9.756330     -3.468812      5.686515
  H      -9.099446     -3.068528      3.302731
  H      -7.812635     -2.562650      4.402894
  H     -10.466187     -1.368798      2.093822
  H     -10.564664      0.933387      1.170518
  H      -9.023640      2.699951      2.054926
  H      -6.443435      3.107957      6.294299
  H      -7.238157     -0.196432      4.682903
  N      -2.523324      1.444544      3.447258
  N      -3.410692      1.288660      2.365689
  H      -2.890898      1.094469      1.498053
  H      -4.008846      2.202561      2.251738
  H      -4.072004      0.444413      2.610222
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.978153594183
  N      -1.979940      0.297950      6.195988
  Mo     -2.869732      1.882638      5.152034
  N      -4.474293      2.421171      6.315199
  C      -4.335657      3.062203      7.632050
  C      -3.314414      2.353047      8.498603
  N      -1.983766      2.353282      7.876822
  C      -1.141008      1.218069      8.279266
  C      -0.841708      0.290648      7.081134
  C      -1.328943      3.666431      7.863728
  C      -0.803993      4.008752      6.462123
  N      -1.826808      3.680210      5.493605
  H       0.031549      0.663362      6.522429
  H      -0.609846     -0.729704      7.425700
  H      -0.195326      1.567522      8.721803
  H      -1.666944      0.641462      9.053984
  H      -0.528107      5.073758      6.401635
  H       0.095205      3.413151      6.235505
  H      -2.066668      4.429097      8.149449
  H      -0.506948      3.716510      8.598281
  H      -5.308269      3.043709      8.148671
  H      -4.066102      4.125796      7.504745
  H      -3.625585      1.305877      8.616496
  H      -3.301984      2.815679      9.505471
  C      -5.069552     -4.121253      9.118922
  C      -6.281837     -3.765680      8.246050
  C      -5.920000     -3.673501      6.785955
  C      -6.080631     -4.769187      5.925613
  C      -5.727910     -4.687748      4.575186
  C      -5.215491     -3.502764      4.055877
  C      -5.028439     -2.400185      4.904826
  C      -4.535658     -1.124651      4.330989
  O      -4.823755     -0.807711      3.157289
  N      -3.787500     -0.277311      5.116189
  C      -2.782178     -0.698989      5.892664
  C      -5.376519     -2.495710      6.260899
  C      -2.221651      9.098519      0.369967
  C      -2.275083      8.977408      1.900032
  C      -3.414826      8.102373      2.357841
  C      -4.688558      8.638502      2.594009
  C      -5.763454      7.816403      2.938755
  C      -5.590043      6.437485      3.056997
  C      -4.315793      5.892559      2.847328
  C      -4.144894      4.417143      2.985781
  O      -4.666912      3.640106      2.161086
  N      -3.448391      3.905976      4.047829
  C      -2.489399      4.532525      4.737329
  C      -3.239207      6.720013      2.500909
  C      -9.717354     -2.477816      5.268614
  C      -8.819261     -2.335136      4.032257
  C      -8.856999     -0.943206      3.452210
  C      -9.799228     -0.590479      2.474493
  C      -9.872125      0.715079      1.979424
  C      -9.010753      1.695263      2.465108
  C      -8.050217      1.359502      3.431119
  C      -7.186999      2.432539      3.995557
  O      -7.494697      3.625668      3.918662
  N      -5.991834      2.010405      4.592203
  C      -5.694850      2.539034      5.737945
  C      -7.978430      0.044463      3.909347
  H      -4.641928     -5.089529      8.821194
  H      -4.279975     -3.361185      9.020340
  H      -5.353669     -4.183794     10.178716
  H      -7.068665     -4.523186      8.380632
  H      -6.703949     -2.804198      8.578888
  H      -6.500103     -5.697775      6.319961
  H      -5.868742     -5.551380      3.923648
  H      -4.963625     -3.411251      2.999488
  H      -2.602027     -1.746305      6.179277
  H      -5.269040     -1.620597      6.906021
  H      -1.390728      9.746501      0.056690
  H      -2.084675      8.112506     -0.096957
  H      -3.155829      9.527017     -0.020213
  H      -1.322945      8.562972      2.267904
  H      -2.382028      9.978770      2.345177
  H      -4.838010      9.716766      2.499290
  H      -6.748534      8.252480      3.113606
  H      -6.420691      5.779880      3.320404
  H      -2.249676      5.603421      4.664480
  H      -2.256229      6.284204      2.303379
  H     -10.765905     -2.257524      5.021862
  H      -9.406389     -1.781144      6.060707
  H      -9.666594     -3.499779      5.672606
  H      -9.130126     -3.060840      3.264787
  H      -7.784519     -2.586662      4.306160
  H     -10.483964     -1.352514      2.093537
  H     -10.607636      0.965735      1.212937
  H      -9.064787      2.724689      2.109468
  H      -6.447290      3.113523      6.306995
  H      -7.233063     -0.205424      4.665929
  N      -2.529530      1.451429      3.449005
  N      -3.417219      1.292909      2.368878
  H      -2.898202      1.099124      1.500711
  H      -4.016530      2.206085      2.254101
  H      -4.076323      0.445309      2.615419
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.978204397065
  N      -1.988896      0.301106      6.198099
  Mo     -2.871958      1.884415      5.147522
  N      -4.478970      2.430035      6.303929
  C      -4.344360      3.072178      7.620448
  C      -3.327604      2.362098      8.491722
  N      -1.994337      2.359088      7.875291
  C      -1.154458      1.223385      8.282439
  C      -0.853389      0.293069      7.087002
  C      -1.337307      3.671286      7.862386
  C      -0.808978      4.011633      6.461590
  N      -1.829317      3.682291      5.490728
  H       0.022285      0.662939      6.530273
  H      -0.624964     -0.727240      7.433673
  H      -0.209495      1.572478      8.726548
  H      -1.683315      0.649573      9.057212
  H      -0.532529      5.076465      6.400570
  H       0.090763      3.415781      6.237686
  H      -2.074328      4.435150      8.146811
  H      -0.516286      3.720091      8.598139
  H      -5.319042      3.055478      8.133124
  H      -4.072506      4.135099      7.492389
  H      -3.641846      1.315788      8.609372
  H      -3.317724      2.825532      9.498219
  C      -5.075343     -4.150363      9.107580
  C      -6.283067     -3.780608      8.234492
  C      -5.917717     -3.682948      6.775395
  C      -6.076965     -4.775656      5.911150
  C      -5.722809     -4.689547      4.561638
  C      -5.211231     -3.502516      4.046399
  C      -5.026813     -2.401903      4.898665
  C      -4.540147     -1.122932      4.327730
  O      -4.824886     -0.807708      3.152623
  N      -3.793032     -0.275321      5.113173
  C      -2.791061     -0.695983      5.893950
  C      -5.374771     -2.502369      6.254703
  C      -2.193221      9.100346      0.392334
  C      -2.273062      8.987177      1.921925
  C      -3.415030      8.106270      2.362703
  C      -4.693776      8.636222      2.584507
  C      -5.769003      7.808625      2.915137
  C      -5.590825      6.430462      3.033283
  C      -4.312142      5.891018      2.835718
  C      -4.137558      4.416311      2.973755
  O      -4.652117      3.638590      2.145097
  N      -3.444521      3.906718      4.038194
  C      -2.489415      4.534100      4.731845
  C      -3.235214      6.723937      2.503683
  C      -9.666522     -2.454826      5.326003
  C      -8.821391     -2.331692      4.050848
  C      -8.863823     -0.943357      3.464266
  C      -9.815974     -0.594218      2.495637
  C      -9.892108      0.709048      1.995180
  C      -9.024137      1.690128      2.466790
  C      -8.053807      1.357630      3.424402
  C      -7.183534      2.433352      3.973372
  O      -7.487674      3.626489      3.884316
  N      -5.989210      2.016064      4.575349
  C      -5.698270      2.543734      5.722847
  C      -7.978173      0.044875      3.906999
  H      -4.654898     -5.120344      8.805316
  H      -4.279847     -3.396112      9.013736
  H      -5.361383     -4.216361     10.166585
  H      -7.075734     -4.532931      8.364044
  H      -6.698566     -2.817788      8.571359
  H      -6.496884     -5.705694      6.301636
  H      -5.862317     -5.551063      3.907000
  H      -4.959972     -3.407640      2.990000
  H      -2.612073     -1.742831      6.183226
  H      -5.267669     -1.629527      6.903025
  H      -1.358120      9.747896      0.089630
  H      -2.047228      8.111663     -0.066132
  H      -3.121451      9.524924     -0.015869
  H      -1.324908      8.581208      2.308795
  H      -2.394816      9.990214      2.359105
  H      -4.846480      9.714001      2.490376
  H      -6.757988      8.239888      3.079263
  H      -6.421678      5.768580      3.285570
  H      -2.250460      5.605350      4.660402
  H      -2.247831      6.293137      2.316267
  H     -10.721906     -2.221827      5.123681
  H      -9.311861     -1.757070      6.098891
  H      -9.611263     -3.474410      5.734885
  H      -9.175232     -3.057210      3.301898
  H      -7.779943     -2.596857      4.281724
  H     -10.506551     -1.356858      2.126820
  H     -10.636295      0.957504      1.236471
  H      -9.079991      2.717712      2.106327
  H      -6.453678      3.116817      6.289074
  H      -7.224579     -0.202187      4.656416
  N      -2.527509      1.447767      3.447367
  N      -3.411393      1.286277      2.364725
  H      -2.889593      1.085217      1.499808
  H      -4.007678      2.200438      2.242610
  H      -4.074172      0.441739      2.614118
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.978353151635
  N      -1.995336      0.304184      6.200842
  Mo     -2.867413      1.884754      5.138786
  N      -4.481428      2.437430      6.282932
  C      -4.355188      3.079956      7.599821
  C      -3.344694      2.369815      8.478218
  N      -2.006919      2.365846      7.871852
  C      -1.170078      1.230864      8.287345
  C      -0.865153      0.295498      7.096889
  C      -1.349865      3.678392      7.861286
  C      -0.815898      4.018499      6.462666
  N      -1.830455      3.685856      5.486712
  H       0.014859      0.660749      6.544054
  H      -0.642527     -0.724713      7.447565
  H      -0.226700      1.581230      8.733330
  H      -1.702441      0.661322      9.062844
  H      -0.541698      5.083931      6.401827
  H       0.086630      3.425074      6.243335
  H      -2.088078      4.441914      8.143735
  H      -0.531321      3.726763      8.599821
  H      -5.333290      3.063147      8.105782
  H      -4.082221      4.142662      7.471995
  H      -3.661330      1.323885      8.593473
  H      -3.340788      2.832949      9.484868
  C      -5.147666     -4.160998      9.092244
  C      -6.330766     -3.770556      8.194895
  C      -5.934630     -3.680338      6.743580
  C      -6.077684     -4.776660      5.881202
  C      -5.698349     -4.696050      4.538586
  C      -5.179710     -3.510336      4.027227
  C      -5.012655     -2.405749      4.878118
  C      -4.529266     -1.124694      4.311374
  O      -4.804914     -0.812116      3.133131
  N      -3.789664     -0.275795      5.101270
  C      -2.794975     -0.694141      5.892194
  C      -5.382473     -2.501495      6.228500
  C      -2.148542      9.090321      0.427850
  C      -2.280287      9.003477      1.955746
  C      -3.422796      8.110589      2.370398
  C      -4.709838      8.627148      2.572537
  C      -5.782356      7.787773      2.882238
  C      -5.593011      6.411183      2.998376
  C      -4.306487      5.883973      2.816841
  C      -4.121590      4.410783      2.952510
  O      -4.622802      3.631271      2.117323
  N      -3.433754      3.904609      4.020915
  C      -2.487499      4.535491      4.723000
  C      -3.232383      6.728538      2.506077
  C      -9.509846     -2.443310      5.420408
  C      -8.809532     -2.336543      4.059038
  C      -8.876330     -0.945056      3.483222
  C      -9.863007     -0.591534      2.552487
  C      -9.957091      0.714287      2.061033
  C      -9.072846      1.693238      2.505190
  C      -8.069364      1.357024      3.427470
  C      -7.183291      2.432928      3.951693
  O      -7.480991      3.627043      3.853281
  N      -5.986283      2.016824      4.549378
  C      -5.699050      2.544128      5.697596
  C      -7.975229      0.041815      3.899196
  H      -4.739009     -5.138748      8.799103
  H      -4.337063     -3.421300      9.012427
  H      -5.455226     -4.220482     10.145469
  H      -7.139150     -4.508298      8.309107
  H      -6.736026     -2.800199      8.521897
  H      -6.505866     -5.704899      6.267107
  H      -5.825152     -5.560260      3.884851
  H      -4.912415     -3.419695      2.974220
  H      -2.616777     -1.740274      6.184799
  H      -5.286231     -1.626300      6.875421
  H      -1.308225      9.738501      0.141616
  H      -1.980953      8.094009     -0.006229
  H      -3.065572      9.500146     -0.018838
  H      -1.339922      8.620304      2.382511
  H      -2.433817     10.012069      2.368963
  H      -4.870597      9.703817      2.480484
  H      -6.777995      8.208643      3.032029
  H      -6.421493      5.740207      3.234617
  H      -2.252723      5.607998      4.655025
  H      -2.237550      6.308584      2.332628
  H     -10.574814     -2.182001      5.337863
  H      -9.052142     -1.757662      6.149303
  H      -9.434871     -3.464984      5.820027
  H      -9.264432     -3.047724      3.351934
  H      -7.757420     -2.633259      4.173372
  H     -10.567069     -1.352420      2.206618
  H     -10.729535      0.966510      1.332408
  H      -9.141167      2.722173      2.151009
  H      -6.457609      3.114853      6.261517
  H      -7.194674     -0.207318      4.619814
  N      -2.511339      1.442464      3.443713
  N      -3.385416      1.276540      2.354075
  H      -2.856140      1.069519      1.495029
  H      -3.980900      2.189946      2.222173
  H      -4.051275      0.432947      2.602845
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.978254776536
  N      -2.002432      0.307202      6.204122
  Mo     -2.863560      1.885226      5.131113
  N      -4.484125      2.445115      6.263446
  C      -4.365671      3.087906      7.580691
  C      -3.361200      2.377516      8.465676
  N      -2.019242      2.372553      7.868884
  C      -1.185437      1.238213      8.292432
  C      -0.877359      0.297655      7.106921
  C      -1.362171      3.685438      7.860547
  C      -0.823000      4.025328      6.463984
  N      -1.832075      3.689467      5.483284
  H       0.006883      0.658048      6.557746
  H      -0.660710     -0.722490      7.461519
  H      -0.243382      1.589754      8.739808
  H      -1.721023      0.673108      9.068936
  H      -0.550998      5.091337      6.403229
  H       0.082166      3.434260      6.248956
  H      -2.101471      4.448639      8.141199
  H      -0.545939      3.733358      8.601656
  H      -5.346924      3.071002      8.080348
  H      -4.091581      4.150395      7.453145
  H      -3.680204      1.331967      8.578488
  H      -3.362871      2.840215      9.472509
  C      -5.219384     -4.171423      9.075865
  C      -6.377611     -3.760987      8.155368
  C      -5.951445     -3.677846      6.712430
  C      -6.077953     -4.777800      5.852215
  C      -5.674011     -4.702336      4.516870
  C      -5.149056     -3.517621      4.009483
  C      -4.999581     -2.409122      4.858742
  C      -4.519476     -1.126010      4.296159
  O      -4.786280     -0.815804      3.114989
  N      -3.787167     -0.275982      5.090412
  C      -2.799643     -0.692236      5.891041
  C      -5.390961     -2.500418      6.203105
  C      -2.105281      9.076954      0.461711
  C      -2.288261      9.017457      1.985810
  C      -3.430849      8.113804      2.376345
  C      -4.725165      8.617978      2.559866
  C      -5.794775      7.767811      2.850299
  C      -5.595042      6.392816      2.965094
  C      -4.301511      5.876970      2.798746
  C      -4.106867      4.405342      2.932717
  O      -4.595378      3.623975      2.091696
  N      -3.423868      3.902651      4.004877
  C      -2.486169      4.536945      4.714876
  C      -3.230468      6.732172      2.507582
  C      -9.346749     -2.432533      5.499874
  C      -8.800217     -2.340001      4.068908
  C      -8.889888     -0.945604      3.504235
  C      -9.908925     -0.587611      2.611862
  C     -10.019673      0.720661      2.129624
  C      -9.119993      1.697283      2.546170
  C      -8.085346      1.357184      3.432708
  C      -7.184221      2.432870      3.932492
  O      -7.475717      3.627815      3.824825
  N      -5.984634      2.017757      4.525957
  C      -5.700182      2.545393      5.674363
  C      -7.974124      0.039665      3.893260
  H      -4.822355     -5.156352      8.791009
  H      -4.394629     -3.445997      9.010423
  H      -5.547814     -4.224721     10.122987
  H      -7.200733     -4.484385      8.253769
  H      -6.772710     -2.783660      8.473352
  H      -6.513648     -5.704533      6.233446
  H      -5.787803     -5.569251      3.864262
  H      -4.865880     -3.431012      2.960125
  H      -2.622357     -1.737700      6.186820
  H      -5.305832     -1.622893      6.848489
  H      -1.259887      9.725150      0.191123
  H      -1.917970      8.073126      0.053581
  H      -3.009624      9.471806     -0.022654
  H      -1.357506      8.657138      2.451519
  H      -2.471373     10.031227      2.372942
  H      -4.893381      9.693528      2.469336
  H      -6.796311      8.179033      2.986509
  H      -6.420997      5.713515      3.186618
  H      -2.255476      5.610635      4.650084
  H      -2.228988      6.322297      2.347415
  H     -10.407005     -2.142856      5.536985
  H      -8.791826     -1.760810      6.172644
  H      -9.253499     -3.456346      5.889242
  H      -9.350548     -3.035191      3.415670
  H      -7.751248     -2.668031      4.066838
  H     -10.625734     -1.346598      2.289144
  H     -10.818578      0.976699      1.431500
  H      -9.199902      2.727537      2.198528
  H      -6.461338      3.114443      6.236031
  H      -7.168373     -0.211610      4.584850
  N      -2.496441      1.437527      3.441026
  N      -3.360976      1.267501      2.344689
  H      -2.824535      1.054915      1.491373
  H      -3.955552      2.180198      2.203468
  H      -4.029830      0.424776      2.592654
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.978402482551
  N      -2.000127      0.304179      6.196682
  Mo     -2.866162      1.884505      5.129872
  N      -4.484230      2.435693      6.268652
  C      -4.361937      3.081278      7.583885
  C      -3.355598      2.372853      8.468318
  N      -2.015348      2.366534      7.867918
  C      -1.181963      1.230333      8.286006
  C      -0.872704      0.295731      7.096207
  C      -1.356418      3.678284      7.858366
  C      -0.818329      4.018091      6.461147
  N      -1.830304      3.685791      5.482339
  H       0.008250      0.662170      6.545803
  H      -0.650280     -0.724462      7.447317
  H      -0.240079      1.579474      8.736002
  H      -1.718009      0.660365      9.058605
  H      -0.543934      5.083562      6.401551
  H       0.084993      3.425088      6.244055
  H      -2.094819      4.442192      8.139520
  H      -0.539407      3.725745      8.598738
  H      -5.342350      3.067435      8.085471
  H      -4.086780      4.143282      7.454005
  H      -3.674126      1.327717      8.585499
  H      -3.354482      2.839114      9.473519
  C      -5.171364     -4.156300      9.081916
  C      -6.346626     -3.763695      8.175605
  C      -5.941238     -3.676076      6.726858
  C      -6.079829     -4.773526      5.865453
  C      -5.695578     -4.693852      4.524413
  C      -5.176053     -3.508200      4.013667
  C      -5.012428     -2.403054      4.864350
  C      -4.529603     -1.121488      4.298712
  O      -4.805163     -0.807918      3.120924
  N      -3.790383     -0.273913      5.089497
  C      -2.800573     -0.693221      5.886274
  C      -5.388154     -2.497262      6.212949
  C      -2.127934      9.121686      0.458092
  C      -2.274393      9.013974      1.983211
  C      -3.419009      8.114531      2.377120
  C      -4.709765      8.625314      2.567831
  C      -5.781801      7.780948      2.864902
  C      -5.588734      6.404850      2.979423
  C      -4.298720      5.882529      2.806692
  C      -4.111720      4.409540      2.939705
  O      -4.607249      3.630801      2.100633
  N      -3.428722      3.903534      4.011315
  C      -2.485407      4.535120      4.716990
  C      -3.225120      6.732114      2.507798
  C      -9.462111     -2.424503      5.488568
  C      -8.814959     -2.344960      4.099362
  C      -8.882392     -0.960139      3.508330
  C      -9.873847     -0.615101      2.580247
  C      -9.968548      0.685325      2.074470
  C      -9.080046      1.667686      2.501303
  C      -8.070917      1.339972      3.420928
  C      -7.179965      2.419634      3.929420
  O      -7.470925      3.613625      3.811021
  N      -5.983163      2.009516      4.531637
  C      -5.701508      2.535552      5.680810
  C      -7.975985      0.029830      3.906973
  H      -4.764044     -5.135759      8.792816
  H      -4.357529     -3.419387      9.006927
  H      -5.486579     -4.213060     10.132926
  H      -7.157411     -4.499507      8.284849
  H      -6.752572     -2.792167      8.497892
  H      -6.510303     -5.701295      6.249982
  H      -5.819469     -5.558796      3.871071
  H      -4.905096     -3.418816      2.961413
  H      -2.625423     -1.739484      6.180122
  H      -5.295320     -1.621282      6.859225
  H      -1.283558      9.771647      0.188582
  H      -1.958182      8.130800      0.012310
  H      -3.039612      9.539591      0.008018
  H      -1.337554      8.627070      2.414064
  H      -2.433288     10.017421      2.406858
  H      -4.873997      9.701463      2.476488
  H      -6.780398      8.197519      3.006557
  H      -6.416438      5.729836      3.206769
  H      -2.252015      5.608021      4.650870
  H      -2.227133      6.316964      2.340481
  H     -10.526184     -2.150377      5.445494
  H      -8.966823     -1.734711      6.188796
  H      -9.383404     -3.441036      5.899608
  H      -9.309533     -3.056853      3.420038
  H      -7.764373     -2.658702      4.176335
  H     -10.582547     -1.378172      2.249226
  H     -10.746479      0.931012      1.349440
  H      -9.148569      2.692263      2.134759
  H      -6.463609      3.100662      6.245364
  H      -7.190371     -0.211960      4.624483
  N      -2.503496      1.439498      3.436949
  N      -3.372958      1.274102      2.343454
  H      -2.840450      1.064913      1.487007
  H      -3.967943      2.187711      2.209003
  H      -4.042123      0.433531      2.589960
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.978415877886
  N      -1.998749      0.302692      6.198820
  Mo     -2.865152      1.883714      5.132851
  N      -4.483409      2.432025      6.272557
  C      -4.360576      3.078031      7.587456
  C      -3.354229      2.369956      8.472030
  N      -2.014062      2.364235      7.871631
  C      -1.180702      1.227797      8.288711
  C      -0.871189      0.294360      7.098108
  C      -1.355518      3.676179      7.862458
  C      -0.817703      4.017074      6.465281
  N      -1.829747      3.685004      5.486475
  H       0.009262      0.661950      6.547701
  H      -0.647822     -0.725860      7.448635
  H      -0.238820      1.576593      8.739056
  H      -1.716631      0.656812      9.060597
  H      -0.543775      5.082703      6.406456
  H       0.085813      3.424551      6.247776
  H      -2.094230      4.439630      8.144047
  H      -0.538459      3.723698      8.602800
  H      -5.340963      3.064978      8.089196
  H      -4.084964      4.139896      7.457435
  H      -3.672308      1.324779      8.589610
  H      -3.353294      2.836698      9.477002
  C      -5.166348     -4.156637      9.081195
  C      -6.342481     -3.765243      8.175477
  C      -5.938240     -3.676931      6.726514
  C      -6.076952     -4.774096      5.864746
  C      -5.693362     -4.693791      4.523440
  C      -5.174434     -3.507670      4.013058
  C      -5.010859     -2.403066      4.864365
  C      -4.528249     -1.120909      4.299396
  O      -4.804344     -0.806409      3.122140
  N      -3.788890     -0.273995      5.090817
  C      -2.799366     -0.694245      5.887793
  C      -5.385661     -2.498017      6.212986
  C      -2.140899      9.120058      0.447426
  C      -2.278383      9.010662      1.973191
  C      -3.421249      8.112162      2.373586
  C      -4.711336      8.623253      2.567908
  C      -5.782345      7.779304      2.869785
  C      -5.588944      6.403357      2.985647
  C      -4.299308      5.881025      2.810098
  C      -4.111774      4.408023      2.943883
  O      -4.608281      3.628429      2.106212
  N      -3.428877      3.902332      4.016027
  C      -2.485395      4.534245      4.721497
  C      -3.226902      6.730147      2.506097
  C      -9.475132     -2.415579      5.485261
  C      -8.820709     -2.339935      4.099152
  C      -8.882555     -0.955745      3.505498
  C      -9.868665     -0.610208      2.571813
  C      -9.959176      0.689848      2.064108
  C      -9.071982      1.671639      2.494475
  C      -8.067698      1.343483      3.419231
  C      -7.177248      2.421555      3.931318
  O      -7.467531      3.616212      3.816043
  N      -5.982164      2.008704      4.535227
  C      -5.700526      2.533295      5.684802
  C      -7.976750      0.033624      3.907411
  H      -4.758164     -5.135606      8.791668
  H      -4.353212     -3.418870      9.006399
  H      -5.481266     -4.213888     10.132315
  H      -7.152234     -4.502098      8.284798
  H      -6.749682     -2.794339      8.498178
  H      -6.506774     -5.702195      6.249138
  H      -5.817465     -5.558527      3.869841
  H      -4.903910     -3.417490      2.960778
  H      -2.625086     -1.740729      6.181333
  H      -5.292855     -1.622214      6.859503
  H      -1.297784      9.770015      0.173886
  H      -1.973736      8.129584     -0.000648
  H      -3.054936      9.538839      0.002821
  H      -1.339364      8.622419      2.398041
  H      -2.433834     10.013853      2.398950
  H      -4.876257      9.699171      2.474882
  H      -6.780464      8.196092      3.013927
  H      -6.415677      5.728507      3.216755
  H      -2.252400      5.607171      4.655272
  H      -2.229695      6.314707      2.335444
  H     -10.538743     -2.140756      5.435888
  H      -8.983240     -1.724348      6.186541
  H      -9.399606     -3.431257      5.899181
  H      -9.314362     -3.051606      3.418928
  H      -7.771034     -2.656334      4.181249
  H     -10.576573     -1.372784      2.237948
  H     -10.733058      0.935603      1.334738
  H      -9.137372      2.695897      2.126439
  H      -6.461789      3.099207      6.249695
  H      -7.194573     -0.208380      4.628685
  N      -2.502387      1.439862      3.439390
  N      -3.372160      1.274957      2.345841
  H      -2.839753      1.067251      1.488967
  H      -3.968423      2.188062      2.212546
  H      -4.040739      0.434337      2.591384
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.978439775444
  N      -2.000546      0.303121      6.196687
  Mo     -2.866887      1.885835      5.132651
  N      -4.486252      2.427372      6.273268
  C      -4.363734      3.073605      7.587826
  C      -3.357923      2.366071      8.473508
  N      -2.017322      2.361731      7.874190
  C      -1.184218      1.224524      8.288878
  C      -0.873026      0.294650      7.096001
  C      -1.359374      3.673923      7.867223
  C      -0.821907      4.018438      6.470596
  N      -1.833476      3.687429      5.490997
  H       0.006410      0.665551      6.546236
  H      -0.647385     -0.725833      7.444334
  H      -0.242783      1.572219      8.741260
  H      -1.720722      0.650738      9.058262
  H      -0.549190      5.084530      6.414561
  H       0.082307      3.427497      6.251973
  H      -2.098562      4.436174      8.150716
  H      -0.542114      3.720319      8.607473
  H      -5.344559      3.061751      8.088911
  H      -4.087352      4.135281      7.458023
  H      -3.675245      1.320796      8.591374
  H      -3.358104      2.833483      9.478138
  C      -5.162954     -4.160853      9.071702
  C      -6.339701     -3.767491      8.167761
  C      -5.937516     -3.676476      6.718264
  C      -6.077739     -4.772000      5.854672
  C      -5.696493     -4.689267      4.512567
  C      -5.178042     -3.502314      4.003643
  C      -5.012742     -2.399773      4.857063
  C      -4.529499     -1.116699      4.293504
  O      -4.808270     -0.799351      3.117986
  N      -3.789551     -0.271079      5.085884
  C      -2.801088     -0.693026      5.883684
  C      -5.385571     -2.497018      6.206087
  C      -2.139339      9.118675      0.444002
  C      -2.274483      9.009448      1.969809
  C      -3.418167      8.113811      2.373193
  C      -4.707427      8.627205      2.567260
  C      -5.779674      7.785190      2.870331
  C      -5.588426      6.409182      2.987778
  C      -4.299389      5.884884      2.813105
  C      -4.114447      4.411486      2.947760
  O      -4.609836      3.632306      2.109191
  N      -3.432906      3.904937      4.020742
  C      -2.489923      4.536975      4.727102
  C      -3.225933      6.731920      2.507856
  C      -9.473543     -2.395341      5.515962
  C      -8.827533     -2.340340      4.124735
  C      -8.881622     -0.961961      3.516349
  C      -9.857975     -0.624427      2.569864
  C      -9.942741      0.670990      2.049042
  C      -9.059308      1.656301      2.478278
  C      -8.063451      1.335860      3.414599
  C      -7.175995      2.416903      3.924836
  O      -7.467399      3.610892      3.805220
  N      -5.982305      2.007832      4.533508
  C      -5.703765      2.528092      5.685110
  C      -7.978364      0.030752      3.916717
  H      -4.755770     -5.139584      8.780049
  H      -4.349293     -3.423597      8.997978
  H      -5.477234     -4.219583     10.123014
  H      -7.149238     -4.504660      8.276383
  H      -6.747012     -2.797308      8.492600
  H      -6.506812     -5.700775      6.238016
  H      -5.822096     -5.552722      3.857623
  H      -4.908977     -3.410013      2.951135
  H      -2.628261     -1.740048      6.176071
  H      -5.292197     -1.622204      6.853857
  H      -1.294567      9.765994      0.169390
  H      -1.975299      8.127900     -0.004724
  H      -3.052765      9.540177      0.000529
  H      -1.335449      8.619398      2.393020
  H      -2.427214     10.012999      2.395719
  H      -4.871314      9.703119      2.472277
  H      -6.777137      8.203736      3.013883
  H      -6.415761      5.735498      3.219784
  H      -2.258284      5.610248      4.662275
  H      -2.229581      6.314640      2.336530
  H     -10.536120     -2.116050      5.469550
  H      -8.974553     -1.697475      6.205456
  H      -9.400596     -3.406122      5.942568
  H      -9.333666     -3.054204      3.456238
  H      -7.780100     -2.666182      4.202223
  H     -10.563226     -1.389822      2.236779
  H     -10.709592      0.910143      1.310280
  H      -9.120565      2.677090      2.100102
  H      -6.466107      3.090514      6.252234
  H      -7.202544     -0.204622      4.646964
  N      -2.502735      1.444461      3.438453
  N      -3.371685      1.281547      2.343967
  H      -2.838601      1.074942      1.487318
  H      -3.968043      2.195092      2.212131
  H      -4.041381      0.442533      2.587089
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.978464169369
  N      -2.003157      0.302250      6.195520
  Mo     -2.867643      1.887242      5.131892
  N      -4.487559      2.423291      6.273749
  C      -4.364250      3.070503      7.587639
  C      -3.359166      2.363238      8.474525
  N      -2.018163      2.359077      7.876314
  C      -1.186293      1.220538      8.289059
  C      -0.875532      0.292472      7.094602
  C      -1.360060      3.670997      7.871183
  C      -0.823826      4.018889      6.474719
  N      -1.835298      3.688750      5.494882
  H       0.003469      0.664613      6.544952
  H      -0.649483     -0.728415      7.441632
  H      -0.244435      1.566353      8.742217
  H      -1.723388      0.645471      9.057092
  H      -0.552318      5.085418      6.421098
  H       0.080896      3.429242      6.254832
  H      -2.098900      4.432562      8.157362
  H      -0.541868      3.715590      8.610527
  H      -5.345228      3.060832      8.088623
  H      -4.086360      4.131771      7.457494
  H      -3.676303      1.318053      8.593132
  H      -3.360379      2.831756      9.478671
  C      -5.169237     -4.161976      9.063429
  C      -6.344829     -3.770532      8.157238
  C      -5.939991     -3.677198      6.708677
  C      -6.074948     -4.772685      5.844185
  C      -5.691711     -4.687961      4.502588
  C      -5.175783     -3.499085      3.995521
  C      -5.015220     -2.397080      4.850346
  C      -4.532140     -1.112577      4.288715
  O      -4.810256     -0.794301      3.113589
  N      -3.791668     -0.268150      5.082144
  C      -2.804654     -0.692330      5.881045
  C      -5.390798     -2.495983      6.198408
  C      -2.142154      9.117693      0.441287
  C      -2.275850      9.010142      1.967193
  C      -3.418783      8.114938      2.373155
  C      -4.707972      8.628267      2.568367
  C      -5.779915      7.786081      2.872434
  C      -5.588527      6.410177      2.990008
  C      -4.299271      5.886319      2.815166
  C      -4.113489      4.412977      2.949541
  O      -4.610098      3.633948      2.111524
  N      -3.434229      3.905754      4.023962
  C      -2.492284      4.538335      4.731559
  C      -3.226307      6.733343      2.508820
  C      -9.459982     -2.370694      5.549434
  C      -8.835914     -2.338428      4.147480
  C      -8.882165     -0.965483      3.525605
  C      -9.847833     -0.635084      2.565841
  C      -9.925538      0.655792      2.032237
  C      -9.045556      1.643916      2.461507
  C      -8.059443      1.330262      3.410267
  C      -7.175799      2.413436      3.921646
  O      -7.466595      3.607029      3.796614
  N      -5.983590      2.006567      4.534009
  C      -5.705604      2.525304      5.685853
  C      -7.981309      0.029798      3.925441
  H      -4.759442     -5.139602      8.771757
  H      -4.356775     -3.423024      8.992889
  H      -5.486164     -4.222194     10.113906
  H      -7.152690     -4.510010      8.262986
  H      -6.755761     -2.801829      8.482063
  H      -6.501525     -5.703138      6.226168
  H      -5.813603     -5.551517      3.847119
  H      -4.904236     -3.405062      2.943841
  H      -2.634522     -1.739726      6.173559
  H      -5.301695     -1.621075      6.846667
  H      -1.297286      9.764410      0.165537
  H      -1.978028      8.126669     -0.006825
  H      -3.055763      9.538605     -0.002338
  H      -1.336107      8.621085      2.389864
  H      -2.428605     10.014087      2.392202
  H      -4.872765      9.704039      2.473380
  H      -6.777236      8.204827      3.016546
  H      -6.415226      5.735971      3.222577
  H      -2.261673      5.611840      4.667322
  H      -2.230136      6.315871      2.336996
  H     -10.520703     -2.082694      5.515928
  H      -8.944780     -1.668843      6.222528
  H      -9.389535     -3.376749      5.987601
  H      -9.363835     -3.051363      3.495244
  H      -7.791853     -2.678519      4.210349
  H     -10.550578     -1.402788      2.232728
  H     -10.684614      0.888804      1.283556
  H      -9.101993      2.661690      2.074482
  H      -6.467750      3.086018      6.255153
  H      -7.212888     -0.199537      4.665427
  N      -2.502140      1.447135      3.437281
  N      -3.370123      1.286239      2.341887
  H      -2.836289      1.080995      1.485479
  H      -3.966577      2.200351      2.212204
  H      -4.041276      0.448496      2.582395
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.978483416861
  N      -2.004318      0.302277      6.193170
  Mo     -2.870116      1.889149      5.131738
  N      -4.488945      2.419979      6.277007
  C      -4.364176      3.065466      7.591819
  C      -3.356954      2.357974      8.476229
  N      -2.016544      2.356666      7.876555
  C      -1.183317      1.218126      8.286332
  C      -0.875144      0.291145      7.090283
  C      -1.359948      3.669215      7.873107
  C      -0.826949      4.021022      6.476202
  N      -1.839247      3.691049      5.497388
  H       0.002992      0.663725      6.539473
  H      -0.648649     -0.730112      7.435844
  H      -0.240407      1.563572      8.737641
  H      -1.718460      0.642176      9.055121
  H      -0.557308      5.088107      6.424330
  H       0.078269      3.433021      6.253960
  H      -2.098725      4.429491      8.162792
  H      -0.540043      3.712689      8.610566
  H      -5.344178      3.054052      8.094698
  H      -4.087650      4.127301      7.463334
  H      -3.672137      1.312052      8.593453
  H      -3.358364      2.824886      9.481154
  C      -5.167988     -4.159489      9.061765
  C      -6.345346     -3.769750      8.157078
  C      -5.942290     -3.675238      6.708063
  C      -6.075923     -4.771026      5.843654
  C      -5.694265     -4.685759      4.501522
  C      -5.180628     -3.496043      3.993987
  C      -5.020714     -2.394023      4.848824
  C      -4.535433     -1.109984      4.287312
  O      -4.815946     -0.789767      3.113290
  N      -3.794332     -0.266024      5.080987
  C      -2.806508     -0.691475      5.878564
  C      -5.395580     -2.493231      6.197140
  C      -2.142772      9.110648      0.436587
  C      -2.273662      9.006859      1.962990
  C      -3.417728      8.114814      2.373067
  C      -4.705168      8.631886      2.570719
  C      -5.779025      7.792860      2.877119
  C      -5.591297      6.416478      2.995099
  C      -4.303657      5.889237      2.819369
  C      -4.120766      4.415612      2.955136
  O      -4.617124      3.637261      2.116209
  N      -3.440304      3.907451      4.028517
  C      -2.497958      4.540545      4.735368
  C      -3.228793      6.732991      2.510332
  C      -9.451026     -2.361763      5.558349
  C      -8.838431     -2.339726      4.151242
  C      -8.879668     -0.968610      3.524378
  C      -9.836021     -0.641624      2.554051
  C      -9.909080      0.647401      2.015349
  C      -9.033835      1.637341      2.450082
  C      -8.056525      1.326972      3.408812
  C      -7.178695      2.412125      3.926004
  O      -7.473698      3.604928      3.804357
  N      -5.986399      2.006436      4.538172
  C      -5.707462      2.524639      5.690118
  C      -7.982861      0.028265      3.929063
  H      -4.756754     -5.136303      8.769348
  H      -4.356930     -3.419144      8.990968
  H      -5.483859     -4.220731     10.112536
  H      -7.151827     -4.510734      8.263191
  H      -6.757565     -2.801947      8.483044
  H      -6.500269     -5.702274      6.226210
  H      -5.815348     -5.549687      3.846421
  H      -4.909021     -3.401503      2.942421
  H      -2.637333     -1.739081      6.170785
  H      -5.307432     -1.618023      6.845152
  H      -1.297899      9.756176      0.157980
  H      -1.979673      8.118862     -0.009930
  H      -3.056953      9.530778     -0.006492
  H      -1.333611      8.617372      2.384719
  H      -2.423931     10.011814      2.386454
  H      -4.867523      9.708058      2.475962
  H      -6.774793      8.214874      3.022693
  H      -6.419427      5.744614      3.229264
  H      -2.268425      5.614268      4.671212
  H      -2.234182      6.312090      2.337956
  H     -10.510270     -2.067645      5.531545
  H      -8.926661     -1.660212      6.224417
  H      -9.383641     -3.366221      6.000694
  H      -9.377541     -3.050613      3.506168
  H      -7.796205     -2.687595      4.206031
  H     -10.535179     -1.410793      2.216731
  H     -10.660885      0.877268      1.258444
  H      -9.087492      2.654331      2.060539
  H      -6.468716      3.085652      6.260450
  H      -7.221793     -0.198503      4.677396
  N      -2.506099      1.451118      3.435997
  N      -3.375059      1.289626      2.341606
  H      -2.841836      1.085177      1.484688
  H      -3.971890      2.203811      2.213271
  H      -4.045609      0.451371      2.582267
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.978498875746
  N      -2.005656      0.300761      6.193440
  Mo     -2.871609      1.889535      5.133164
  N      -4.488433      2.419599      6.281602
  C      -4.361476      3.063315      7.597408
  C      -3.351988      2.354816      8.478473
  N      -2.012564      2.354776      7.876485
  C      -1.178303      1.216230      8.284463
  C      -0.874810      0.287503      7.088277
  C      -1.356620      3.667477      7.873606
  C      -0.826147      4.020760      6.476110
  N      -1.839722      3.690874      5.498777
  H       0.003348      0.657462      6.535628
  H      -0.650065     -0.734049      7.434067
  H      -0.233618      1.561649      8.731994
  H      -1.710910      0.641521      9.056031
  H      -0.557144      5.088003      6.424287
  H       0.078829      3.432950      6.252224
  H      -2.094864      4.427515      8.165307
  H      -0.535372      3.710481      8.609497
  H      -5.340205      3.049902      8.102657
  H      -4.086310      4.125721      7.470506
  H      -3.666167      1.308381      8.594352
  H      -3.352428      2.819811      9.484351
  C      -5.167622     -4.155271      9.066310
  C      -6.347283     -3.771856      8.161799
  C      -5.944670     -3.675892      6.712848
  C      -6.074260     -4.772624      5.848939
  C      -5.693060     -4.686702      4.506880
  C      -5.183032     -3.495553      3.998902
  C      -5.026404     -2.392548      4.853066
  C      -4.540494     -1.108857      4.291177
  O      -4.820432     -0.789046      3.116655
  N      -3.798450     -0.265127      5.084340
  C      -2.809525     -0.691731      5.880008
  C      -5.401856     -2.492101      6.201258
  C      -2.151827      9.102778      0.426542
  C      -2.276372      9.004062      1.953869
  C      -3.419466      8.113870      2.371480
  C      -4.704782      8.633399      2.576479
  C      -5.778535      7.796666      2.889338
  C      -5.592796      6.419841      3.006765
  C      -4.307160      5.890270      2.824643
  C      -4.125141      4.416523      2.960338
  O      -4.624862      3.638762      2.122618
  N      -3.442898      3.907554      4.032200
  C      -2.499029      4.540493      4.737429
  C      -3.232247      6.731836      2.509084
  C      -9.444689     -2.359732      5.549051
  C      -8.838729     -2.338546      4.139292
  C      -8.877469     -0.966510      3.514146
  C      -9.827487     -0.638346      2.537682
  C      -9.896958      0.651265      2.000034
  C      -9.024476      1.640505      2.442377
  C      -8.053691      1.328735      3.407325
  C      -7.180304      2.413485      3.933073
  O      -7.477844      3.605913      3.815560
  N      -5.988259      2.006656      4.544864
  C      -5.706994      2.527800      5.695628
  C      -7.983626      0.029498      3.926220
  H      -4.751028     -5.129940      8.774208
  H      -4.360696     -3.410484      8.995250
  H      -5.483078     -4.218067     10.117092
  H      -7.150148     -4.516934      8.268060
  H      -6.763954     -2.805983      8.487951
  H      -6.495064     -5.705265      6.232166
  H      -5.811034     -5.551552      3.852423
  H      -4.910562     -3.400621      2.947695
  H      -2.641572     -1.739401      6.172624
  H      -5.316591     -1.616234      6.848759
  H      -1.309920      9.749832      0.142406
  H      -1.987570      8.110214     -0.017583
  H      -3.068947      9.518699     -0.014246
  H      -1.334594      8.615843      2.373029
  H      -2.424596     10.010216      2.375202
  H      -4.865733      9.709899      2.482628
  H      -6.772544      8.221016      3.040409
  H      -6.421043      5.749911      3.245917
  H      -2.268919      5.613998      4.672343
  H      -2.239615      6.308434      2.332197
  H     -10.502407     -2.059935      5.527367
  H      -8.913523     -1.662823      6.214384
  H      -9.381087     -3.365419      5.989125
  H      -9.382656     -3.046528      3.495252
  H      -7.797331     -2.689580      4.188830
  H     -10.524524     -1.406965      2.194721
  H     -10.643396      0.881889      1.237948
  H      -9.075925      2.658509      2.055022
  H      -6.466797      3.091898      6.264906
  H      -7.228481     -0.198954      4.680036
  N      -2.510309      1.452491      3.436464
  N      -3.381316      1.291494      2.343667
  H      -2.849728      1.088579      1.485404
  H      -3.977974      2.206019      2.217722
  H      -4.051228      0.451772      2.584706
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.978507455852
  N      -2.004933      0.298149      6.194292
  Mo     -2.871658      1.887365      5.134186
  N      -4.486805      2.417994      6.285058
  C      -4.358295      3.060597      7.601505
  C      -3.346611      2.351908      8.479726
  N      -2.008211      2.353042      7.875442
  C      -1.172499      1.215243      8.282853
  C      -0.872851      0.284020      7.087456
  C      -1.353133      3.666121      7.871674
  C      -0.823791      4.018664      6.473597
  N      -1.838468      3.688298      5.497556
  H       0.005433      0.651145      6.533081
  H      -0.649621     -0.737450      7.434434
  H      -0.226438      1.561738      8.726515
  H      -1.702387      0.642191      9.057561
  H      -0.554790      5.085837      6.420545
  H       0.080807      3.430440      6.249175
  H      -2.091485      4.426164      8.163109
  H      -0.531528      3.710289      8.607064
  H      -5.335969      3.045012      8.108684
  H      -4.084884      4.123526      7.475346
  H      -3.659792      1.305054      8.594855
  H      -3.345806      2.815513      9.486268
  C      -5.165521     -4.142290      9.077278
  C      -6.347427     -3.767685      8.171850
  C      -5.945519     -3.674191      6.722590
  C      -6.073063     -4.773196      5.861197
  C      -5.692541     -4.689483      4.518872
  C      -5.184809     -3.498494      4.008135
  C      -5.029484     -2.393305      4.859740
  C      -4.542278     -1.111165      4.295852
  O      -4.822459     -0.792239      3.120882
  N      -3.800005     -0.266954      5.088224
  C      -2.810112     -0.693727      5.882698
  C      -5.404958     -2.490521      6.208097
  C      -2.163763      9.103446      0.420546
  C      -2.279387      9.000358      1.948325
  C      -3.421373      8.110753      2.370684
  C      -4.705044      8.631734      2.582193
  C      -5.778228      7.796420      2.900306
  C      -5.593513      6.419239      3.016623
  C      -4.309557      5.888196      2.828106
  C      -4.128154      4.414191      2.963003
  O      -4.630162      3.636893      2.126146
  N      -3.443836      3.904930      4.033406
  C      -2.498244      4.537788      4.736518
  C      -3.235048      6.728497      2.507238
  C      -9.444915     -2.369604      5.523154
  C      -8.836655     -2.337897      4.114727
  C      -8.876251     -0.961620      3.498794
  C      -9.825464     -0.627756      2.523263
  C      -9.894561      0.665014      1.993420
  C      -9.022708      1.651622      2.443156
  C      -8.053237      1.334322      3.407626
  C      -7.181122      2.416530      3.941139
  O      -7.480295      3.609272      3.831484
  N      -5.988704      2.005752      4.549871
  C      -5.705092      2.528655      5.699924
  C      -7.983555      0.031930      3.918552
  H      -4.743650     -5.115599      8.788174
  H      -4.362737     -3.393311      9.003629
  H      -5.480379     -4.203660     10.128325
  H      -7.146628     -4.516364      8.280476
  H      -6.768465     -2.802832      8.495489
  H      -6.491689     -5.705834      6.246854
  H      -5.808904     -5.556079      3.866411
  H      -4.912260     -3.405415      2.956811
  H      -2.642722     -1.741327      6.175874
  H      -5.320979     -1.613094      6.853640
  H      -1.325272      9.753628      0.133386
  H      -1.999586      8.112661     -0.027538
  H      -3.084415      9.518447     -0.013714
  H      -1.335717      8.609745      2.360992
  H      -2.423638     10.005451      2.373693
  H      -4.864997      9.708489      2.489228
  H      -6.770941      8.222009      3.056369
  H      -6.421598      5.750670      3.260024
  H      -2.267331      5.611013      4.669979
  H      -2.243922      6.303679      2.325823
  H     -10.501822     -2.066891      5.502518
  H      -8.912696     -1.680361      6.195580
  H      -9.384599     -3.379298      5.954396
  H      -9.377017     -3.042481      3.464055
  H      -7.794300     -2.686782      4.163980
  H     -10.522050     -1.394226      2.174604
  H     -10.639779      0.900124      1.231468
  H      -9.073978      2.672028      2.062097
  H      -6.463610      3.095733      6.267902
  H      -7.230065     -0.201752      4.672382
  N      -2.512752      1.450443      3.436898
  N      -3.385939      1.288642      2.345869
  H      -2.856098      1.086660      1.486279
  H      -3.983063      2.202792      2.220943
  H      -4.054498      0.447311      2.588514
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.978512461695
  N      -2.004508      0.296364      6.196772
  Mo     -2.872061      1.885464      5.136790
  N      -4.485754      2.417375      6.289584
  C      -4.355737      3.059707      7.606087
  C      -3.342373      2.351184      8.482381
  N      -2.004982      2.352752      7.875824
  C      -1.167870      1.215776      8.282948
  C      -0.871419      0.282059      7.088549
  C      -1.350574      3.666114      7.870458
  C      -0.821530      4.016755      6.471902
  N      -1.837293      3.685951      5.496995
  H       0.006853      0.646651      6.532488
  H      -0.649314     -0.739152      7.436987
  H      -0.220625      1.563629      8.722938
  H      -1.695130      0.644311      9.060635
  H      -0.551983      5.083704      6.417275
  H       0.082530      3.427746      6.247421
  H      -2.089349      4.426293      8.160440
  H      -0.529206      3.712103      8.606020
  H      -5.332656      3.043137      8.114663
  H      -4.083336      4.122818      7.479673
  H      -3.655048      1.304204      8.597769
  H      -3.339864      2.814378      9.489097
  C      -5.161969     -4.135242      9.086791
  C      -6.345925     -3.768033      8.180948
  C      -5.944826     -3.675337      6.731368
  C      -6.071433     -4.775248      5.870996
  C      -5.691550     -4.692220      4.528442
  C      -5.185180     -3.501192      4.016542
  C      -5.030560     -2.394986      4.866974
  C      -4.543689     -1.113329      4.301821
  O      -4.824020     -0.795304      3.126524
  N      -3.801241     -0.268544      5.093337
  C      -2.810581     -0.695178      5.886910
  C      -5.405737     -2.491483      6.215539
  C      -2.175877      9.101068      0.410899
  C      -2.281549      8.995209      1.939168
  C      -3.422425      8.107414      2.368245
  C      -4.704031      8.630534      2.586989
  C      -5.776562      7.797215      2.912047
  C      -5.593223      6.419749      3.028022
  C      -4.311350      5.886586      2.832009
  C      -4.131443      4.412188      2.966465
  O      -4.636096      3.635087      2.131134
  N      -3.445021      3.902863      4.035527
  C      -2.497437      4.535391      4.736283
  C      -3.237399      6.724984      2.504337
  C      -9.446869     -2.379692      5.496068
  C      -8.834273     -2.335964      4.089881
  C      -8.875485     -0.955446      3.483612
  C      -9.825102     -0.615629      2.510547
  C      -9.894740      0.680672      1.989436
  C      -9.022973      1.664428      2.445658
  C      -8.053426      1.341171      3.408058
  C      -7.181237      2.420150      3.947909
  O      -7.480630      3.613406      3.844563
  N      -5.988932      2.005915      4.555154
  C      -5.703938      2.529391      5.705075
  C      -7.983438      0.035579      3.910376
  H      -4.735394     -5.107060      8.799566
  H      -4.362967     -3.382417      9.011249
  H      -5.476154     -4.196061     10.138080
  H      -7.141570     -4.520267      8.291302
  H      -6.771181     -2.804503      8.503065
  H      -6.488533     -5.708067      6.257806
  H      -5.807076     -5.559457      3.876693
  H      -4.913086     -3.408811      2.965024
  H      -2.643469     -1.742758      6.180324
  H      -5.322572     -1.613393      6.860271
  H      -1.340244      9.753021      0.119470
  H      -2.013401      8.111337     -0.040164
  H      -3.099807      9.515980     -0.016545
  H      -1.336072      8.601750      2.344983
  H      -2.420692      9.999833      2.367430
  H      -4.862604      9.707510      2.493929
  H      -6.767724      8.224288      3.073791
  H      -6.421040      5.752960      3.277063
  H      -2.265572      5.608306      4.668315
  H      -2.248094      6.298474      2.317173
  H     -10.503255     -2.075247      5.475420
  H      -8.915298     -1.697767      6.176376
  H      -9.388988     -3.393490      5.918031
  H      -9.369541     -3.037536      3.431834
  H      -7.790889     -2.681581      4.140310
  H     -10.521483     -1.379903      2.156696
  H     -10.639866      0.920763      1.228971
  H      -9.074439      2.687139      2.070882
  H      -6.461827      3.098031      6.272337
  H      -7.230246     -0.203398      4.662774
  N      -2.515420      1.448493      3.439000
  N      -3.390559      1.287019      2.349358
  H      -2.862259      1.086249      1.488510
  H      -3.987992      2.200839      2.225610
  H      -4.058150      0.444721      2.592729
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.978517064138
  N      -2.003811      0.294120      6.199001
  Mo     -2.872137      1.882712      5.138931
  N      -4.484509      2.415443      6.293659
  C      -4.352994      3.058101      7.609836
  C      -3.338178      2.350221      8.484858
  N      -2.001750      2.352062      7.876131
  C      -1.163373      1.215898      8.282987
  C      -0.869801      0.279996      7.089562
  C      -1.347850      3.665642      7.868719
  C      -0.818906      4.013893      6.469632
  N      -1.835823      3.682794      5.495847
  H       0.008240      0.642540      6.531816
  H      -0.648447     -0.740915      7.439357
  H      -0.215023      1.565041      8.719528
  H      -1.688158      0.645870      9.063392
  H      -0.548480      5.080538      6.413445
  H       0.084520      3.423931      6.245212
  H      -2.087145      4.426002      8.156838
  H      -0.526883      3.713589      8.604657
  H      -5.329313      3.041350      8.119569
  H      -4.081202      4.121209      7.482477
  H      -3.650357      1.303215      8.601159
  H      -3.333944      2.813717      9.491408
  C      -5.157940     -4.126039      9.097282
  C      -6.343912     -3.765321      8.191450
  C      -5.944433     -3.674892      6.741199
  C      -6.071972     -4.775910      5.882416
  C      -5.693137     -4.694685      4.539336
  C      -5.186992     -3.504459      4.025465
  C      -5.031517     -2.397116      4.874266
  C      -4.544631     -1.116278      4.307217
  O      -4.825906     -0.799343      3.131871
  N      -3.801781     -0.270724      5.097566
  C      -2.810649     -0.697210      5.890738
  C      -5.405776     -2.491853      6.223228
  C      -2.190635      9.103969      0.403482
  C      -2.283801      8.990358      1.931922
  C      -3.423377      8.103833      2.366737
  C      -4.703248      8.628547      2.592153
  C      -5.774957      7.796551      2.923017
  C      -5.592457      6.418861      3.038147
  C      -4.312343      5.884206      2.835149
  C      -4.133520      4.409382      2.968612
  O      -4.640197      3.632521      2.134546
  N      -3.445869      3.899998      4.037037
  C      -2.496655      4.532228      4.735733
  C      -3.239224      6.721274      2.501740
  C      -9.448543     -2.389410      5.468841
  C      -8.832463     -2.334483      4.064541
  C      -8.874476     -0.949811      3.467826
  C      -9.823754     -0.604129      2.496632
  C      -9.893699      0.695652      1.984194
  C      -9.022575      1.676699      2.447239
  C      -8.053436      1.347648      3.408041
  C      -7.181286      2.423311      3.954229
  O      -7.480564      3.617227      3.857358
  N      -5.989107      2.005688      4.559903
  C      -5.702885      2.528149      5.710106
  C      -7.983304      0.038907      3.901970
  H      -4.728381     -5.097232      8.812416
  H      -4.361568     -3.370713      9.018863
  H      -5.470926     -4.184944     10.149050
  H      -7.136825     -4.519976      8.304572
  H      -6.772130     -2.802404      8.511503
  H      -6.488612     -5.708196      6.270928
  H      -5.809228     -5.562666      3.888681
  H      -4.915788     -3.413649      2.973549
  H      -2.644009     -1.744780      6.184447
  H      -5.322121     -1.612895      6.866713
  H      -1.357251      9.757224      0.108581
  H      -2.032318      8.116516     -0.054073
  H      -3.117797      9.521730     -0.014202
  H      -1.336258      8.591867      2.327900
  H      -2.416165      9.993259      2.366451
  H      -4.860808      9.705712      2.499466
  H      -6.764862      8.224495      3.089989
  H      -6.419777      5.753218      3.291820
  H      -2.264016      5.604893      4.666366
  H      -2.251368      6.293735      2.309254
  H     -10.504343     -2.082892      5.448754
  H      -8.917046     -1.714526      6.156243
  H      -9.393009     -3.407002      5.881959
  H      -9.364365     -3.032430      3.399937
  H      -7.788422     -2.678374      4.115381
  H     -10.519468     -1.366356      2.137105
  H     -10.638416      0.940669      1.224936
  H      -9.074158      2.701557      2.078449
  H      -6.460246      3.096991      6.277881
  H      -7.230589     -0.204883      4.653236
  N      -2.517443      1.445443      3.440733
  N      -3.394275      1.284019      2.352367
  H      -2.867291      1.084003      1.490507
  H      -3.992244      2.197317      2.229400
  H      -4.060991      0.441447      2.596635
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.978520024843
  N      -2.003520      0.293070      6.201011
  Mo     -2.872742      1.881036      5.141143
  N      -4.484064      2.413874      6.297488
  C      -4.351333      3.056997      7.613248
  C      -3.335441      2.349857      8.487619
  N      -1.999759      2.351920      7.877194
  C      -1.160329      1.216354      8.283490
  C      -0.868696      0.279273      7.090538
  C      -1.346281      3.665678      7.868124
  C      -0.817589      4.012140      6.468577
  N      -1.835400      3.680886      5.495685
  H       0.008882      0.640846      6.531448
  H      -0.647510     -0.741437      7.441014
  H      -0.211172      1.566360      8.717585
  H      -1.683254      0.647082      9.065688
  H      -0.546394      5.078544      6.411396
  H       0.085330      3.421455      6.244133
  H      -2.086030      4.426070      8.154947
  H      -0.525544      3.715023      8.604265
  H      -5.327256      3.040647      8.123756
  H      -4.079687      4.120001      7.484903
  H      -3.647149      1.302855      8.604996
  H      -3.329906      2.814004      9.493842
  C      -5.153912     -4.123223      9.103753
  C      -6.341522     -3.765145      8.199070
  C      -5.944027     -3.675465      6.748145
  C      -6.073515     -4.776480      5.889729
  C      -5.695871     -4.695872      4.546181
  C      -5.189220     -3.506236      4.031539
  C      -5.032236     -2.398753      4.879879
  C      -4.545668     -1.118113      4.311726
  O      -4.827943     -0.801761      3.136591
  N      -3.802228     -0.271993      5.101039
  C      -2.810651     -0.698303      5.893778
  C      -5.405212     -2.492935      6.229242
  C      -2.203007      9.105725      0.396350
  C      -2.284396      8.985524      1.924900
  C      -3.423330      8.100922      2.365011
  C      -4.701563      8.627671      2.595417
  C      -5.773060      7.797314      2.931027
  C      -5.591985      6.419412      3.045988
  C      -4.313495      5.882861      2.837904
  C      -4.136219      4.407717      2.971257
  O      -4.644050      3.630918      2.138081
  N      -3.447619      3.898328      4.039261
  C      -2.497108      4.530339      4.736281
  C      -3.240621      6.718229      2.499829
  C      -9.448444     -2.393811      5.451018
  C      -8.831764     -2.332877      4.047160
  C      -8.873388     -0.945762      3.456241
  C      -9.821084     -0.596381      2.484962
  C      -9.890492      0.705569      1.977849
  C      -9.020383      1.684890      2.446192
  C      -8.052692      1.352093      3.407167
  C      -7.181092      2.425417      3.958219
  O      -7.479909      3.619835      3.865116
  N      -5.989426      2.006078      4.563911
  C      -5.702868      2.526622      5.714786
  C      -7.983143      0.041467      3.895959
  H      -4.723619     -5.094258      8.819470
  H      -4.358522     -3.367055      9.023453
  H      -5.465420     -4.181199     10.156021
  H      -7.133107     -4.520886      8.314124
  H      -6.770814     -2.802550      8.518667
  H      -6.490395     -5.708379      6.278865
  H      -5.813248     -5.563835      3.895746
  H      -4.918923     -3.416097      2.979319
  H      -2.644159     -1.745858      6.187610
  H      -5.320338     -1.613868      6.872418
  H      -1.370182      9.758051      0.097836
  H      -2.051013      8.119891     -0.066823
  H      -3.132223      9.527985     -0.012203
  H      -1.335216      8.581808      2.311562
  H      -2.409644      9.987002      2.364851
  H      -4.857837      9.705034      2.502836
  H      -6.761751      8.226518      3.101897
  H      -6.419196      5.755037      3.303327
  H      -2.264154      5.602896      4.666016
  H      -2.254048      6.289382      2.303547
  H     -10.503785     -2.085676      5.432257
  H      -8.916100     -1.723008      6.141755
  H      -9.394162     -3.413482      5.859169
  H      -9.363649     -3.027981      3.379559
  H      -7.787829     -2.677179      4.097039
  H     -10.515806     -1.357384      2.120961
  H     -10.634070      0.953717      1.218511
  H      -9.071581      2.711066      2.081093
  H      -6.460112      3.094294      6.283944
  H      -7.231465     -0.205069      4.647343
  N      -2.519647      1.443567      3.442569
  N      -3.397617      1.282590      2.354973
  H      -2.871437      1.082924      1.492536
  H      -3.995739      2.195684      2.232668
  H      -4.064061      0.440448      2.599447
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6201.847812615293
  N      -2.003326      0.292454      6.201901
  Mo     -2.873243      1.879977      5.142388
  N      -4.483852      2.412441      6.299843
  C      -4.350368      3.055684      7.615430
  C      -3.333761      2.349038      8.489399
  N      -1.998526      2.351376      7.877962
  C      -1.158498      1.216084      8.283647
  C      -0.867881      0.278758      7.090683
  C      -1.345238      3.665220      7.868041
  C      -0.816913      4.010828      6.468170
  N      -1.835257      3.679647      5.495837
  H       0.009275      0.640163      6.530816
  H      -0.646610     -0.741928      7.441169
  H      -0.208895      1.566349      8.716571
  H      -1.680472      0.646979      9.066600
  H      -0.545144      5.077072      6.410601
  H       0.085646      3.419637      6.243637
  H      -2.085147      4.425615      8.154423
  H      -0.524460      3.715085      8.604109
  H      -5.326038      3.039642      8.126432
  H      -4.078765      4.118658      7.486665
  H      -3.645005      1.301977      8.607400
  H      -3.327631      2.813610      9.495420
  C      -5.150913     -4.121650      9.107825
  C      -6.339610     -3.763667      8.204574
  C      -5.944019     -3.674922      6.753052
  C      -6.075656     -4.775993      5.895087
  C      -5.699165     -4.696218      4.551129
  C      -5.191792     -3.507264      4.035594
  C      -5.033102     -2.399648      4.883430
  C      -4.546546     -1.119323      4.314264
  O      -4.829763     -0.803409      3.139357
  N      -3.802449     -0.272852      5.102764
  C      -2.810482     -0.699073      5.895068
  C      -5.404739     -2.493053      6.233162
  C      -2.212419      9.108928      0.392137
  C      -2.284307      8.982696      1.920685
  C      -3.422874      8.099318      2.364113
  C      -4.700129      8.627352      2.597308
  C      -5.771610      7.797979      2.935428
  C      -5.591552      6.419917      3.050261
  C      -4.313998      5.882192      2.839515
  C      -4.137453      4.406939      2.972812
  O      -4.645756      3.630221      2.139954
  N      -3.448810      3.897400      4.040843
  C      -2.497660      4.529218      4.737076
  C      -3.241156      6.716527      2.498919
  C      -9.447742     -2.395679      5.440744
  C      -8.831807     -2.332336      4.036597
  C      -8.872432     -0.943921      3.448775
  C      -9.818100     -0.592471      2.476288
  C      -9.886649      0.710593      1.971907
  C      -9.017671      1.689024      2.444053
  C      -8.051807      1.354160      3.406188
  C      -7.181229      2.426236      3.960841
  O      -7.480059      3.620919      3.870314
  N      -5.989920      2.006167      4.566548
  C      -5.703138      2.525020      5.717947
  C      -7.983117      0.042512      3.892366
  H      -4.721634     -5.093150      8.823597
  H      -4.355125     -3.366056      9.026059
  H      -5.461024     -4.178693     10.160558
  H      -7.131244     -4.519095      8.321247
  H      -6.768247     -2.800762      8.524132
  H      -6.493128     -5.707377      6.284844
  H      -5.818024     -5.564270      3.901081
  H      -4.922239     -3.417874      2.983129
  H      -2.643891     -1.746592      6.188941
  H      -5.318319     -1.613865      6.875968
  H      -1.379152      9.759464      0.090934
  H      -2.066925      8.124437     -0.075938
  H      -3.142714      9.536082     -0.008762
  H      -1.333855      8.574586      2.299501
  H      -2.403792      9.982738      2.365506
  H      -4.855661      9.704850      2.505053
  H      -6.759559      8.228059      3.108428
  H      -6.418761      5.756227      3.309377
  H      -2.264572      5.601736      4.666440
  H      -2.255293      6.286870      2.300792
  H     -10.502962     -2.087095      5.423047
  H      -8.914823     -1.726295      6.132414
  H      -9.393539     -3.416112      5.846949
  H      -9.365289     -3.025396      3.368131
  H      -7.788280     -2.678089      4.085053
  H     -10.511809     -1.352868      2.109100
  H     -10.628809      0.960336      1.211684
  H      -9.068320      2.715974      2.081073
  H      -6.460261      3.091309      6.288674
  H      -7.232742     -0.205226      4.644671
  N      -2.521185      1.442460      3.443529
  N      -3.399804      1.281584      2.356410
  H      -2.874061      1.081747      1.493757
  H      -3.997981      2.194637      2.234416
  H      -4.066093      0.440002      2.601145
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.978483116338
  N      -2.002728      0.287564      6.209046
  Mo     -2.877079      1.871942      5.151919
  N      -4.482729      2.401601      6.317112
  C      -4.344071      3.045728      7.631429
  C      -3.322547      2.342687      8.502822
  N      -1.990463      2.346826      7.884299
  C      -1.146321      1.213442      8.285664
  C      -0.862957      0.274388      7.092634
  C      -1.338325      3.661170      7.868294
  C      -0.811987      4.000249      6.466276
  N      -1.833970      3.670004      5.497656
  H       0.011215      0.634554      6.527289
  H      -0.641255     -0.746184      7.443126
  H      -0.193548      1.565420      8.710277
  H      -1.661621      0.645586      9.073914
  H      -0.535511      5.065186      6.405995
  H       0.087777      3.404976      6.241489
  H      -2.079428      4.421725      8.150995
  H      -0.517594      3.714755      8.604220
  H      -5.318072      3.032210      8.145698
  H      -4.072568      4.108428      7.499610
  H      -3.630497      1.295252      8.625493
  H      -3.312277      2.810563      9.507267
  C      -5.127339     -4.110242      9.136880
  C      -6.324612     -3.753195      8.244969
  C      -5.943953     -3.671012      6.788920
  C      -6.091952     -4.772165      5.934149
  C      -5.724552     -4.698225      4.587053
  C      -5.211974     -3.514277      4.064974
  C      -5.040367     -2.405936      4.909243
  C      -4.553824     -1.127861      4.332785
  O      -4.843843     -0.814995      3.159643
  N      -3.804615     -0.279055      5.115362
  C      -2.810174     -0.704924      5.904790
  C      -5.401517     -2.493943      6.261757
  C      -2.284654      9.134304      0.361080
  C      -2.283563      8.961039      1.886755
  C      -3.418851      8.087228      2.356112
  C      -4.688428      8.625020      2.610451
  C      -5.759443      7.803143      2.968120
  C      -5.586966      6.423954      3.082458
  C      -4.316718      5.877396      2.851559
  C      -4.145548      4.401404      2.984502
  O      -4.657155      3.625331      2.153881
  N      -3.457066      3.890673      4.053008
  C      -2.501154      4.520717      4.743633
  C      -3.244487      6.703839      2.491433
  C      -9.440948     -2.407992      5.366448
  C      -8.831601     -2.327707      3.959763
  C      -8.864755     -0.930202      3.394222
  C      -9.795016     -0.563853      2.412594
  C      -9.857136      0.746994      1.927737
  C      -8.996787      1.718824      2.427461
  C      -8.044795      1.369064      3.398386
  C      -7.182028      2.431923      3.979119
  O      -7.480899      3.628363      3.906922
  N      -5.993564      2.006940      4.585487
  C      -5.705563      2.512643      5.740952
  C      -7.982573      0.050317      3.865961
  H      -4.705486     -5.085029      8.852794
  H      -4.328889     -3.358738      9.043925
  H      -5.426482     -4.160551     10.193133
  H      -7.116193     -4.506552      8.373961
  H      -6.748595     -2.788207      8.564547
  H      -6.513673     -5.699797      6.328432
  H      -5.854640     -5.566730      3.939754
  H      -4.948196     -3.430267      3.010686
  H      -2.643234     -1.752241      6.198953
  H      -5.303272     -1.614110      6.901988
  H      -1.448574      9.770794      0.038223
  H      -2.190837      8.161319     -0.142802
  H      -3.220941      9.598616      0.020229
  H      -1.325564      8.519722      2.204087
  H      -2.357205      9.948899      2.367489
  H      -4.838409      9.703471      2.520226
  H      -6.741601      8.239829      3.157197
  H      -6.413936      5.765432      3.355275
  H      -2.266833      5.592917      4.670401
  H      -2.264156      6.268073      2.279221
  H     -10.495264     -2.096168      5.357240
  H      -8.903266     -1.748665      6.064061
  H      -9.387039     -3.433683      5.758872
  H      -9.377802     -3.005677      3.286010
  H      -7.791309     -2.684503      3.996868
  H     -10.480945     -1.319741      2.022199
  H     -10.588568      1.008197      1.160854
  H      -9.043354      2.751149      2.079613
  H      -6.462024      3.067849      6.323581
  H      -7.242078     -0.205872      4.625286
  N      -2.532008      1.434011      3.451066
  N      -3.415591      1.275001      2.366984
  H      -2.893046      1.073953      1.502751
  H      -4.013671      2.188169      2.247691
  H      -4.081196      0.438014      2.613125
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.978521537872
  N      -2.003183      0.292515      6.202013
  Mo     -2.873237      1.880001      5.142488
  N      -4.483763      2.412632      6.299959
  C      -4.350210      3.055757      7.615619
  C      -3.333465      2.349062      8.489386
  N      -1.998270      2.351492      7.877873
  C      -1.158139      1.216268      8.283587
  C      -0.867636      0.278824      7.090656
  C      -1.345079      3.665390      7.867953
  C      -0.816931      4.011079      6.468026
  N      -1.835300      3.679748      5.495785
  H       0.009508      0.640132      6.530708
  H      -0.646389     -0.741848      7.441192
  H      -0.208512      1.566604      8.716389
  H      -1.680010      0.647217      9.066649
  H      -0.545302      5.077351      6.410373
  H       0.085669      3.419955      6.243458
  H      -2.084967      4.425750      8.154494
  H      -0.524180      3.715267      8.603877
  H      -5.325803      3.039500      8.126752
  H      -4.078738      4.118781      7.486988
  H      -3.644647      1.301964      8.607269
  H      -3.327336      2.813494      9.495475
  C      -5.151175     -4.122195      9.108110
  C      -6.339749     -3.763986      8.204771
  C      -5.943965     -3.675135      6.753326
  C      -6.075243     -4.776275      5.895383
  C      -5.698595     -4.696487      4.551496
  C      -5.191382     -3.507452      4.035984
  C      -5.032990     -2.399766      4.883790
  C      -4.546483     -1.119446      4.314636
  O      -4.829630     -0.803545      3.139686
  N      -3.802425     -0.272952      5.103135
  C      -2.810311     -0.699071      5.895277
  C      -5.404805     -2.493171      6.233478
  C      -2.212015      9.107728      0.392051
  C      -2.284713      8.982573      1.920673
  C      -3.423304      8.099171      2.364050
  C      -4.700561      8.627181      2.597174
  C      -5.772035      7.797837      2.935361
  C      -5.591988      6.419782      3.050323
  C      -4.314438      5.882050      2.839613
  C      -4.137816      4.406832      2.972994
  O      -4.646138      3.630096      2.140109
  N      -3.448934      3.897329      4.040840
  C      -2.497711      4.529225      4.736939
  C      -3.241572      6.716374      2.498963
  C      -9.447364     -2.395850      5.439751
  C      -8.831765     -2.331972      4.035491
  C      -8.872558     -0.943337      3.448182
  C      -9.818460     -0.591496      2.476035
  C      -9.887084      0.711738      1.972118
  C      -9.017941      1.689960      2.444449
  C      -8.051901      1.354717      3.406283
  C      -7.181211      2.426588      3.961237
  O      -7.479985      3.621304      3.870988
  N      -5.989948      2.006163      4.566811
  C      -5.702990      2.525424      5.718058
  C      -7.983130      0.042881      3.891936
  H      -4.721884     -5.093659      8.823775
  H      -4.355360     -3.366609      9.026550
  H      -5.461420     -4.179412     10.160793
  H      -7.131481     -4.519349      8.321245
  H      -6.768295     -2.801072      8.524421
  H      -6.492591     -5.707723      6.285124
  H      -5.817184     -5.564615      3.901498
  H      -4.921685     -3.418023      2.983560
  H      -2.643544     -1.746552      6.189191
  H      -5.318596     -1.613949      6.876261
  H      -1.378767      9.758272      0.090817
  H      -2.066008      8.122942     -0.075238
  H      -3.142224      9.534316     -0.009648
  H      -1.334330      8.575067      2.300309
  H      -2.404779      9.982879      2.364738
  H      -4.856138      9.704666      2.504839
  H      -6.759970      8.227970      3.108312
  H      -6.419210      5.756132      3.309504
  H      -2.264625      5.601737      4.666216
  H      -2.255720      6.286661      2.300935
  H     -10.502654     -2.087486      5.422346
  H      -8.914433     -1.726593      6.131525
  H      -9.392912     -3.416401      5.845629
  H      -9.365283     -3.024826      3.366845
  H      -7.788196     -2.677620      4.083604
  H     -10.512327     -1.351712      2.108770
  H     -10.629389      0.961740      1.212121
  H      -9.068592      2.717067      2.081908
  H      -6.459954      3.092220      6.288481
  H      -7.232610     -0.205195      4.643986
  N      -2.521316      1.442401      3.443631
  N      -3.400102      1.281481      2.356577
  H      -2.874458      1.081599      1.493871
  H      -3.998238      2.194600      2.234616
  H      -4.066341      0.439780      2.601426
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.978522119838
  N      -2.002992      0.292076      6.202890
  Mo     -2.873957      1.879116      5.143882
  N      -4.483670      2.411522      6.302423
  C      -4.349339      3.054504      7.618062
  C      -3.331780      2.348154      8.491204
  N      -1.997048      2.350943      7.878672
  C      -1.156270      1.215979      8.283707
  C      -0.866693      0.278440      7.090617
  C      -1.344092      3.664958      7.868064
  C      -0.816508      4.010038      6.467781
  N      -1.835377      3.678716      5.496127
  H       0.009987      0.639709      6.529912
  H      -0.645274     -0.742243      7.441002
  H      -0.206261      1.566509      8.715524
  H      -1.677272      0.646954      9.067371
  H      -0.544431      5.076179      6.409754
  H       0.085773      3.418462      6.243095
  H      -2.084040      4.425295      8.154501
  H      -0.522958      3.715191      8.603701
  H      -5.324611      3.038294      8.129807
  H      -4.078025      4.117568      7.489307
  H      -3.642450      1.300952      8.609497
  H      -3.325162      2.812803      9.497192
  C      -5.147879     -4.122061      9.112151
  C      -6.337520     -3.763235      8.210484
  C      -5.943689     -3.674998      6.758469
  C      -6.076785     -4.776192      5.900910
  C      -5.701359     -4.697076      4.556640
  C      -5.193768     -3.508556      4.040282
  C      -5.033930     -2.400729      4.887624
  C      -4.547554     -1.120708      4.317500
  O      -4.831591     -0.805205      3.142752
  N      -3.802785     -0.273892      5.105175
  C      -2.810021     -0.699786      5.896539
  C      -5.404373     -2.493491      6.237689
  C      -2.220729      9.109547      0.387548
  C      -2.284696      8.979660      1.916209
  C      -3.423021      8.097572      2.362885
  C      -4.699304      8.626939      2.598446
  C      -5.770853      7.798729      2.939154
  C      -5.591956      6.420531      3.054346
  C      -4.315352      5.881512      2.841324
  C      -4.139430      4.406261      2.974929
  O      -4.648246      3.629595      2.142281
  N      -3.450367      3.896591      4.042604
  C      -2.498406      4.528281      4.737841
  C      -3.242364      6.714681      2.498171
  C      -9.446337     -2.397490      5.429077
  C      -8.831635     -2.330920      4.024482
  C      -8.871629     -0.940902      3.440483
  C      -9.815623     -0.586841      2.467259
  C      -9.883449      0.717538      1.966207
  C      -9.015344      1.694790      2.442413
  C      -8.051098      1.357329      3.405309
  C      -7.181422      2.427891      3.964076
  O      -7.480237      3.622850      3.876462
  N      -5.990599      2.006531      4.569612
  C      -5.703330      2.524414      5.721298
  C      -7.983134      0.044410      3.888131
  H      -4.719833     -5.093960      8.827427
  H      -4.351502     -3.367203      9.029382
  H      -5.456674     -4.178743     10.165292
  H      -7.129551     -4.518064      8.328365
  H      -6.765028     -2.799977      8.530494
  H      -6.494454     -5.707263      6.291231
  H      -5.821177     -5.565343      3.907052
  H      -4.924803     -3.419707      2.987632
  H      -2.642764     -1.747195      6.190422
  H      -5.316756     -1.614180      6.880154
  H      -1.386765      9.757819      0.083402
  H      -2.081278      8.125686     -0.083633
  H      -3.151708      9.540819     -0.007258
  H      -1.333163      8.568374      2.288780
  H      -2.399489      9.978816      2.364239
  H      -4.854164      9.704535      2.506205
  H      -6.758007      8.229926      3.113949
  H      -6.419271      5.757686      3.315296
  H      -2.265125      5.600743      4.666764
  H      -2.257241      6.283982      2.298650
  H     -10.501788     -2.089632      5.412646
  H      -8.913412     -1.729104      6.121668
  H      -9.391153     -3.418696      5.833175
  H      -9.366650     -3.021710      3.354896
  H      -7.788414     -2.677784      4.071044
  H     -10.508569     -1.346372      2.096844
  H     -10.624373      0.969141      1.205378
  H      -9.065398      2.722769      2.082276
  H      -6.460042      3.090230      6.293043
  H      -7.233859     -0.204972      4.641001
  N      -2.523239      1.441450      3.444714
  N      -3.402980      1.280715      2.358225
  H      -2.877951      1.080530      1.495223
  H      -4.000974      2.194013      2.236722
  H      -4.069036      0.439471      2.603458
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5658584-WoeO/orca E -6204.978523076850
  N      -2.003233      0.292330      6.202527
  Mo     -2.874563      1.879329      5.143955
  N      -4.484160      2.411557      6.302549
  C      -4.349836      3.054295      7.618309
  C      -3.332234      2.347874      8.491365
  N      -1.997513      2.350717      7.878837
  C      -1.156747      1.215641      8.283576
  C      -0.866797      0.278699      7.090088
  C      -1.344492      3.664706      7.868415
  C      -0.817004      4.010009      6.468133
  N      -1.835850      3.678843      5.496442
  H       0.009731      0.640514      6.529497
  H      -0.645014     -0.742055      7.440027
  H      -0.206898      1.565959      8.715928
  H      -1.678009      0.646166      9.066740
  H      -0.544869      5.076139      6.410233
  H       0.085242      3.418376      6.243425
  H      -2.084323      4.425048      8.155143
  H      -0.523209      3.714697      8.603895
  H      -5.325087      3.037982      8.130089
  H      -4.078549      4.117403      7.489800
  H      -3.642841      1.300638      8.609572
  H      -3.325742      2.812460      9.497388
  C      -5.146206     -4.123375      9.112176
  C      -6.336169     -3.763556      8.211325
  C      -5.943106     -3.675154      6.759118
  C      -6.076625     -4.776287      5.901537
  C      -5.701910     -4.697080      4.557091
  C      -5.194604     -3.508516      4.040543
  C      -5.034345     -2.400743      4.887874
  C      -4.548142     -1.120752      4.317579
  O      -4.832442     -0.805214      3.142915
  N      -3.803111     -0.273966      5.105091
  C      -2.810029     -0.699728      5.896027
  C      -5.404096     -2.493578      6.238122
  C      -2.220695      9.110137      0.387134
  C      -2.283521      8.979397      1.915803
  C      -3.422156      8.097757      2.362600
  C      -4.698312      8.627552      2.597854
  C      -5.770173      7.799748      2.938542
  C      -5.591770      6.421510      3.054049
  C      -4.315297      5.882055      2.841378
  C      -4.139653      4.406839      2.975257
  O      -4.648625      3.630252      2.142555
  N      -3.450875      3.897021      4.042969
  C      -2.498814      4.528535      4.738252
  C      -3.241961      6.714837      2.498247
  C      -9.446765     -2.397239      5.429108
  C      -8.831667     -2.330955      4.024660
  C      -8.871523     -0.941060      3.440386
  C      -9.815046     -0.587250      2.466581
  C      -9.882729      0.716979      1.965157
  C      -9.014897      1.694409      2.441574
  C      -8.051135      1.357196      3.405033
  C      -7.181791      2.427960      3.964007
  O      -7.480890      3.622830      3.876357
  N      -5.991000      2.006889      4.569629
  C      -5.703893      2.524445      5.721493
  C      -7.983338      0.044398      3.888213
  H      -4.718858     -5.095405      8.826847
  H      -4.349444     -3.368944      9.029247
  H      -5.454446     -4.180281     10.165467
  H      -7.128586     -4.517948      8.329458
  H      -6.762912     -2.800139      8.531875
  H      -6.494076     -5.707405      6.291989
  H      -5.822052     -5.565346      3.907560
  H      -4.926131     -3.419560      2.987782
  H      -2.642242     -1.747128      6.189649
  H      -5.316099     -1.614327      6.880612
  H      -1.385922      9.757187      0.082607
  H      -2.083296      8.126299     -0.084685
  H      -3.151342      9.543107     -0.006574
  H      -1.331950      8.567240      2.287290
  H      -2.397300      9.978338      2.364555
  H      -4.852939      9.705169      2.505445
  H      -6.757187      8.231379      3.113085
  H      -6.419329      5.758952      3.314951
  H      -2.265394      5.600977      4.667320
  H      -2.256949      6.283748      2.299040
  H     -10.502598     -2.090733      5.411974
  H      -8.914955     -1.727685      6.121404
  H      -9.390535     -3.418081      5.833974
  H      -9.366535     -3.021882      3.355109
  H      -7.788461     -2.677779      4.071605
  H     -10.507763     -1.346925      2.096023
  H     -10.623280      0.968252      1.203856
  H      -9.064776      2.722355      2.081313
  H      -6.460692      3.089832      6.293542
  H      -7.234401     -0.204645      4.641538
  N      -2.524047      1.441818      3.444685
  N      -3.404042      1.281130      2.358351
  H      -2.879153      1.080765      1.495314
  H      -4.001864      2.194625      2.236963
  H      -4.069995      0.439915      2.603669
