92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5812.849195508715
  N      -3.305056     -3.612263      2.253863
  C      -2.886477     -4.555800      1.229242
  C      -2.604955     -5.975486      1.795654
  N      -3.628922     -6.355175      2.776676
  C      -4.875708     -6.797346      2.131206
  C      -6.089324     -6.511155      3.031493
  N      -5.969033     -5.169224      3.585895
  Mo     -4.097655     -4.549419      3.874003
  N      -3.151985     -5.488029      5.442202
  C      -2.398746     -6.611457      4.947057
  C      -3.139181     -7.314394      3.777023
  H      -2.213179     -7.377303      5.726110
  H      -1.385054     -6.306837      4.587612
  H      -4.009835     -7.821085      4.204147
  H      -2.481572     -8.071523      3.332317
  H      -6.997944     -6.627042      2.425199
  H      -6.140298     -7.268459      3.839569
  H      -4.994403     -6.195029      1.229656
  H      -4.839295     -7.858565      1.859320
  H      -1.997757     -4.217809      0.687656
  H      -3.699561     -4.623421      0.493700
  H      -1.639521     -5.963543      2.315861
  H      -2.544029     -6.702106      0.975484
  C      -0.343870     -3.593797      3.824009
  N      -1.715624     -3.140572      3.980322
  C      -2.398050     -2.609472      2.734634
  C      -1.449042     -1.940199      1.721283
  C      -2.177426     -1.293878      0.564679
  C      -3.305584     -0.504661      0.762756
  C      -3.918819      0.129332     -0.306128
  C      -3.408390     -0.009367     -1.586601
  C      -2.287484     -0.794614     -1.795008
  C      -1.679999     -1.433126     -0.726573
  C      -6.642606     -6.196126      6.672361
  N      -6.233078     -5.009270      5.942800
  C      -6.892562     -4.771485      4.618737
  C      -8.324570     -5.309799      4.466801
  C      -9.371824     -4.665775      5.351387
  C     -10.679609     -5.138649      5.251823
  C     -11.695102     -4.592738      6.014921
  C     -11.419797     -3.559868      6.897448
  C     -10.125280     -3.084475      7.007912
  C      -9.105913     -3.631807      6.239520
  C      -3.904956     -4.589882      8.497890
  N      -3.631715     -3.965804      7.217760
  C      -2.562072     -4.542832      6.388848
  C      -1.337158     -5.015356      7.178364
  C      -0.665953     -3.916757      7.974318
  C      -0.009224     -4.245240      9.158014
  C       0.670590     -3.288750      9.892061
  C       0.702818     -1.975405      9.453259
  C       0.048958     -1.632498      8.282069
  C      -0.627979     -2.593971      7.544309
  H      -0.195774     -4.298194      2.991457
  H      -0.035117     -4.089822      4.748755
  H       0.325493     -2.744326      3.674473
  H      -2.325291     -3.975480      3.981945
  H      -3.022451     -1.794535      3.123533
  H      -0.710472     -2.649818      1.339577
  H      -0.900344     -1.171168      2.280358
  H      -3.707727     -0.382456      1.768181
  H      -4.789227      0.740259     -0.124622
  H      -3.880846      0.498412     -2.411500
  H      -1.876576     -0.906432     -2.785305
  H      -0.798232     -2.035316     -0.888799
  H      -6.029345     -6.266128      7.573835
  H      -7.683932     -6.114661      6.986865
  H      -6.521193     -7.134006      6.108695
  H      -5.298058     -5.178757      5.548977
  H      -6.965780     -3.671519      4.539253
  H      -8.601596     -5.133241      3.421717
  H      -8.336050     -6.391691      4.628148
  H     -10.890395     -5.941356      4.561807
  H     -12.699455     -4.972435      5.918727
  H     -12.204805     -3.127033      7.495551
  H      -9.887616     -2.282071      7.689937
  H      -8.090075     -3.249104      6.349053
  H      -3.135950     -4.336486      9.231810
  H      -3.974210     -5.690078      8.446324
  H      -4.859095     -4.204185      8.864044
  H      -4.405375     -4.223821      6.630716
  H      -2.254018     -3.706345      5.794827
  H      -0.601233     -5.418894      6.466556
  H      -1.592267     -5.842928      7.854012
  H      -0.032213     -5.271073      9.495872
  H       1.176794     -3.573478     10.800381
  H       1.233351     -1.223398     10.014013
  H       0.061489     -0.615139      7.922150
  H      -1.133329     -2.298784      6.621575
  N      -4.802249     -3.079205      5.244739
  H      -4.334016     -2.194594      5.470346
  H      -5.668026     -3.134293      5.792527
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5812.883315638562
  N      -3.330155     -3.581066      2.193344
  C      -2.869971     -4.544945      1.192644
  C      -2.547818     -5.932974      1.798925
  N      -3.579890     -6.317851      2.786683
  C      -4.816401     -6.812825      2.138108
  C      -6.041090     -6.539709      3.022857
  N      -5.964740     -5.174847      3.544031
  Mo     -4.114150     -4.492393      3.831323
  N      -3.164020     -5.387371      5.447739
  C      -2.375476     -6.510293      4.973614
  C      -3.077939     -7.243752      3.817226
  H      -2.197266     -7.266087      5.762152
  H      -1.362515     -6.191883      4.638858
  H      -3.946817     -7.761558      4.241926
  H      -2.398679     -7.996840      3.393330
  H      -6.943279     -6.696235      2.412598
  H      -6.078556     -7.276518      3.849237
  H      -4.943325     -6.237430      1.215342
  H      -4.745282     -7.881495      1.893125
  H      -1.986207     -4.191467      0.648195
  H      -3.673502     -4.661140      0.448869
  H      -1.587077     -5.879914      2.328939
  H      -2.456891     -6.683121      0.998385
  C      -0.365994     -3.411190      3.785219
  N      -1.759903     -2.996706      3.913959
  C      -2.453501     -2.528745      2.647145
  C      -1.517269     -1.870442      1.621198
  C      -2.248899     -1.286546      0.431906
  C      -3.405476     -0.517039      0.584018
  C      -4.024076      0.059246     -0.521266
  C      -3.491820     -0.117905     -1.794978
  C      -2.342482     -0.883572     -1.958437
  C      -1.729384     -1.464167     -0.852401
  C      -6.680717     -6.172684      6.664200
  N      -6.287952     -4.984972      5.913235
  C      -6.928028     -4.780340      4.569395
  C      -8.337074     -5.353067      4.428985
  C      -9.352754     -4.694589      5.337202
  C     -10.676594     -5.145370      5.284069
  C     -11.657831     -4.572013      6.082391
  C     -11.329751     -3.536339      6.954670
  C     -10.016622     -3.086147      7.021479
  C      -9.031713     -3.659638      6.217824
  C      -3.911729     -4.589765      8.601216
  N      -3.609089     -3.912933      7.348072
  C      -2.564180     -4.477739      6.459314
  C      -1.370116     -5.044366      7.230086
  C      -0.664847     -4.021258      8.095692
  C      -0.036849     -4.446133      9.270735
  C       0.674347     -3.557642     10.069322
  C       0.767245     -2.217733      9.705214
  C       0.142050     -1.780207      8.542557
  C      -0.565989     -2.673288      7.741040
  H      -0.178752     -4.138969      2.977069
  H      -0.047269     -3.864291      4.731236
  H       0.271615     -2.538338      3.613301
  H      -2.333823     -3.855186      3.939581
  H      -3.108881     -1.721155      3.006383
  H      -0.753270     -2.574474      1.270755
  H      -0.993407     -1.066516      2.159191
  H      -3.826332     -0.363730      1.578638
  H      -4.918697      0.657071     -0.375911
  H      -3.970095      0.345440     -2.651764
  H      -1.913892     -1.025262     -2.945507
  H      -0.824468     -2.052817     -0.981249
  H      -6.082010     -6.209296      7.581036
  H      -7.733008     -6.109169      6.958134
  H      -6.525996     -7.121678      6.122985
  H      -5.335921     -5.134524      5.539997
  H      -7.035226     -3.687109      4.469074
  H      -8.627834     -5.195127      3.381011
  H      -8.342968     -6.436598      4.605002
  H     -10.930284     -5.951914      4.601163
  H     -12.679556     -4.933269      6.022464
  H     -12.090798     -3.083276      7.581460
  H      -9.739808     -2.284004      7.699450
  H      -7.998118     -3.303359      6.300179
  H      -3.128173     -4.415981      9.347980
  H      -4.045627     -5.682809      8.495370
  H      -4.852052     -4.163609      8.980559
  H      -4.414675     -4.094588      6.769011
  H      -2.211503     -3.612103      5.912440
  H      -0.642519     -5.437732      6.502593
  H      -1.669037     -5.899402      7.853853
  H      -0.107046     -5.493948      9.552555
  H       1.158409     -3.915864     10.972347
  H       1.323672     -1.517277     10.319421
  H       0.202690     -0.738501      8.241464
  H      -1.045426     -2.305431      6.831258
  N      -4.831850     -2.977200      5.088219
  H      -4.365496     -2.080788      5.263520
  H      -5.700545     -3.005104      5.630652
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5812.905465575646
  N      -3.344091     -3.553884      2.171007
  C      -2.870860     -4.532168      1.175332
  C      -2.519323     -5.898155      1.799549
  N      -3.551203     -6.285087      2.803918
  C      -4.791205     -6.807775      2.164422
  C      -6.007335     -6.539038      3.052995
  N      -5.946081     -5.159438      3.552186
  Mo     -4.108237     -4.443424      3.824567
  N      -3.153227     -5.312748      5.445548
  C      -2.346620     -6.447141      4.989956
  C      -3.038128     -7.197296      3.853911
  H      -2.174246     -7.190951      5.788894
  H      -1.336442     -6.126696      4.664498
  H      -3.908106     -7.715671      4.281732
  H      -2.356089     -7.953891      3.435778
  H      -6.912862     -6.713398      2.449723
  H      -6.035901     -7.260898      3.891345
  H      -4.928379     -6.249616      1.228785
  H      -4.702872     -7.880376      1.934110
  H      -1.996891     -4.167037      0.619822
  H      -3.675349     -4.675406      0.434637
  H      -1.557140     -5.824728      2.327177
  H      -2.420207     -6.664059      1.011644
  C      -0.351095     -3.279267      3.749030
  N      -1.759727     -2.889515      3.870788
  C      -2.476534     -2.465147      2.596314
  C      -1.558471     -1.824058      1.551491
  C      -2.297953     -1.284664      0.345315
  C      -3.468595     -0.522390      0.471518
  C      -4.096675      0.010398     -0.655545
  C      -3.561298     -0.203644     -1.927906
  C      -2.397913     -0.962025     -2.066359
  C      -1.775111     -1.498542     -0.937290
  C      -6.694486     -6.140809      6.700323
  N      -6.307064     -4.954208      5.935000
  C      -6.936824     -4.764416      4.577009
  C      -8.331154     -5.357558      4.428814
  C      -9.360777     -4.706562      5.334067
  C     -10.685814     -5.165750      5.266419
  C     -11.682232     -4.601148      6.060856
  C     -11.369227     -3.565855      6.946333
  C     -10.055074     -3.107907      7.031006
  C      -9.054976     -3.671613      6.231446
  C      -3.914820     -4.585357      8.613542
  N      -3.579994     -3.852460      7.391150
  C      -2.541077     -4.425918      6.492292
  C      -1.383785     -5.064825      7.261362
  C      -0.650579     -4.099520      8.170343
  C      -0.062442     -4.589210      9.345757
  C       0.674104     -3.753945     10.186467
  C       0.832604     -2.404106      9.865010
  C       0.247103     -1.902895      8.701305
  C      -0.485965     -2.742567      7.858864
  H      -0.140838     -4.023046      2.957923
  H      -0.021012     -3.700525      4.708271
  H       0.261263     -2.390287      3.555411
  H      -2.300722     -3.763646      3.920109
  H      -3.148574     -1.663204      2.942652
  H      -0.783701     -2.528210      1.216795
  H      -1.041685     -0.998549      2.066916
  H      -3.894315     -0.339062      1.459828
  H      -5.003468      0.604023     -0.531843
  H      -4.047949      0.225108     -2.804593
  H      -1.966755     -1.132596     -3.053712
  H      -0.858921     -2.083208     -1.048491
  H      -6.105536     -6.156629      7.626621
  H      -7.753564     -6.082672      6.980209
  H      -6.522735     -7.098097      6.175280
  H      -5.343359     -5.099388      5.583964
  H      -7.061590     -3.677258      4.459704
  H      -8.616712     -5.209087      3.374894
  H      -8.331358     -6.443710      4.607545
  H     -10.932050     -5.973223      4.573185
  H     -12.706234     -4.969718      5.988000
  H     -12.144445     -3.120802      7.570927
  H      -9.792283     -2.307062      7.723655
  H      -8.025380     -3.313192      6.338162
  H      -3.125189     -4.482146      9.370267
  H      -4.101488     -5.667747      8.460370
  H      -4.839763     -4.132031      9.005494
  H      -4.411508     -3.952936      6.808883
  H      -2.143212     -3.550032      5.970370
  H      -0.659598     -5.466893      6.534771
  H      -1.731026     -5.925429      7.853495
  H      -0.183766     -5.645435      9.597317
  H       1.126690     -4.161056     11.091579
  H       1.409301     -1.745224     10.515070
  H       0.359943     -0.850763      8.435558
  H      -0.932592     -2.326487      6.954053
  N      -4.788746     -2.915566      4.983366
  H      -4.304231     -2.021373      5.115331
  H      -5.652268     -2.911366      5.531837
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5812.920949411373
  N      -3.356066     -3.532583      2.161977
  C      -2.874562     -4.519361      1.169795
  C      -2.498523     -5.868500      1.804933
  N      -3.526807     -6.258462      2.820455
  C      -4.769083     -6.799914      2.190723
  C      -5.976280     -6.534165      3.085833
  N      -5.924260     -5.144462      3.567764
  Mo     -4.101266     -4.402849      3.826717
  N      -3.141990     -5.249941      5.437692
  C      -2.321192     -6.392876      4.997919
  C      -3.006002     -7.161221      3.880742
  H      -2.151366     -7.121336      5.809640
  H      -1.313953     -6.068430      4.676241
  H      -3.875793     -7.680149      4.309678
  H      -2.324522     -7.920072      3.463881
  H      -6.885883     -6.719041      2.490861
  H      -5.998752     -7.244085      3.933545
  H      -4.914514     -6.255448      1.247233
  H      -4.666980     -7.873868      1.969735
  H      -2.011427     -4.141971      0.604910
  H      -3.680208     -4.681441      0.434041
  H      -1.536162     -5.780774      2.330706
  H      -2.394165     -6.645517      1.027848
  C      -0.335143     -3.155664      3.717383
  N      -1.755513     -2.793633      3.836519
  C      -2.496802     -2.411181      2.558296
  C      -1.596526     -1.788504      1.493472
  C      -2.344773     -1.291285      0.275340
  C      -3.524158     -0.537153      0.382130
  C      -4.163004     -0.046367     -0.759006
  C      -3.630931     -0.295369     -2.028015
  C      -2.458698     -1.045745     -2.147599
  C      -1.824932     -1.539510     -1.003606
  C      -6.721533     -6.112303      6.722318
  N      -6.320619     -4.928152      5.955316
  C      -6.933404     -4.747227      4.588760
  C      -8.318190     -5.350977      4.427895
  C      -9.357554     -4.706970      5.328950
  C     -10.683726     -5.162441      5.241441
  C     -11.689596     -4.604520      6.031043
  C     -11.385176     -3.580019      6.933508
  C     -10.069281     -3.127513      7.040313
  C      -9.060054     -3.684023      6.245540
  C      -3.894359     -4.615903      8.611231
  N      -3.552431     -3.820508      7.424375
  C      -2.522651     -4.382136      6.514152
  C      -1.391823     -5.069752      7.279371
  C      -0.645585     -4.153648      8.228642
  C      -0.093694     -4.697650      9.398858
  C       0.653302     -3.910713     10.278452
  C       0.858854     -2.556125     10.002120
  C       0.309704     -2.001169      8.843203
  C      -0.433883     -2.792392      7.962725
  H      -0.106275     -3.911211      2.942065
  H       0.004776     -3.546756      4.686507
  H       0.252622     -2.253963      3.503327
  H      -2.261432     -3.684192      3.909487
  H      -3.183384     -1.617063      2.894185
  H      -0.814159     -2.491980      1.172503
  H      -1.084503     -0.944426      1.984596
  H      -3.950119     -0.325609      1.364909
  H      -5.077023      0.541744     -0.652358
  H      -4.126425      0.099185     -2.917314
  H      -2.030499     -1.243559     -3.132609
  H      -0.902387     -2.119146     -1.101642
  H      -6.150788     -6.119217      7.659859
  H      -7.786719     -6.050503      6.980284
  H      -6.539826     -7.074553      6.208769
  H      -5.348116     -5.075939      5.636810
  H      -7.065432     -3.663137      4.458149
  H      -8.598847     -5.204204      3.371379
  H      -8.317386     -6.438323      4.604879
  H     -10.926577     -5.961748      4.535362
  H     -12.714756     -4.970137      5.941526
  H     -12.168741     -3.141470      7.554625
  H      -9.815317     -2.337102      7.749878
  H      -8.030564     -3.335261      6.378421
  H      -3.096847     -4.565492      9.365507
  H      -4.105700     -5.685620      8.408981
  H      -4.809144     -4.164329      9.028730
  H      -4.399559     -3.852976      6.851784
  H      -2.098385     -3.499039      6.014828
  H      -0.666546     -5.470681      6.554492
  H      -1.773074     -5.936048      7.841411
  H      -0.251881     -5.757559      9.618034
  H       1.076577     -4.358620     11.180095
  H       1.443232     -1.935750     10.684582
  H       0.460323     -0.943690      8.615229
  H      -0.851879     -2.334301      7.064917
  N      -4.740841     -2.873921      4.893269
  H      -4.236578     -1.985007      4.987024
  H      -5.601904     -2.836269      5.446951
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5812.931982788302
  N      -3.360576     -3.515413      2.170487
  C      -2.884414     -4.504172      1.174110
  C      -2.491549     -5.845585      1.808348
  N      -3.510457     -6.238741      2.834113
  C      -4.759421     -6.783842      2.218228
  C      -5.952338     -6.519175      3.128973
  N      -5.897585     -5.125332      3.603747
  Mo     -4.085058     -4.371805      3.844732
  N      -3.114341     -5.211132      5.428409
  C      -2.291535     -6.362419      4.993531
  C      -2.982910     -7.141233      3.892511
  H      -2.120511     -7.077488      5.815531
  H      -1.287703     -6.037784      4.665449
  H      -3.851164     -7.658919      4.325597
  H      -2.308884     -7.902999      3.468144
  H      -6.870281     -6.702972      2.546356
  H      -5.968399     -7.224555      3.980116
  H      -4.915182     -6.244947      1.273139
  H      -4.652977     -7.857672      1.997381
  H      -2.032776     -4.117331      0.598422
  H      -3.696251     -4.672644      0.446955
  H      -1.526209     -5.753238      2.327929
  H      -2.390808     -6.627751      1.035819
  C      -0.305513     -3.054334      3.681743
  N      -1.733900     -2.719301      3.810695
  C      -2.504376     -2.370395      2.537058
  C      -1.624293     -1.766950      1.448222
  C      -2.387631     -1.303890      0.226673
  C      -3.569384     -0.553493      0.327628
  C      -4.225716     -0.098209     -0.817725
  C      -3.709849     -0.380527     -2.086212
  C      -2.535068     -1.127340     -2.200148
  C      -1.883598     -1.584680     -1.051440
  C      -6.744349     -6.093131      6.754633
  N      -6.319811     -4.911004      5.993210
  C      -6.914605     -4.725493      4.621485
  C      -8.296435     -5.329520      4.436524
  C      -9.358944     -4.695188      5.318815
  C     -10.681902     -5.148864      5.189674
  C     -11.709586     -4.601529      5.957837
  C     -11.431063     -3.588984      6.881209
  C     -10.118501     -3.139149      7.030063
  C      -9.087786     -3.685306      6.256773
  C      -3.877636     -4.659039      8.591201
  N      -3.516940     -3.815808      7.440149
  C      -2.489238     -4.359609      6.526662
  C      -1.375517     -5.075756      7.290905
  C      -0.629494     -4.192557      8.271580
  C      -0.107187     -4.771981      9.437951
  C       0.637532     -4.018054     10.347506
  C       0.870480     -2.661760     10.105860
  C       0.351185     -2.071759      8.950628
  C      -0.390391     -2.829907      8.040762
  H      -0.068044     -3.816834      2.916302
  H       0.048613     -3.421736      4.654978
  H       0.260904     -2.143459      3.448680
  H      -2.206610     -3.625725      3.907573
  H      -3.199252     -1.582699      2.869672
  H      -0.840577     -2.472060      1.133892
  H      -1.109474     -0.909565      1.913331
  H      -3.985117     -0.315633      1.308872
  H      -5.141950      0.487613     -0.717333
  H      -4.219531     -0.015402     -2.980052
  H      -2.119871     -1.351280     -3.185156
  H      -0.959755     -2.163011     -1.146314
  H      -6.192885     -6.101224      7.703340
  H      -7.813795     -6.022485      6.991136
  H      -6.559803     -7.057914      6.247103
  H      -5.339177     -5.067168      5.710076
  H      -7.044424     -3.641610      4.483052
  H      -8.563786     -5.178337      3.377137
  H      -8.296833     -6.418066      4.606041
  H     -10.907130     -5.938783      4.467194
  H     -12.731717     -4.966171      5.835294
  H     -12.232316     -3.159233      7.485728
  H      -9.886334     -2.359102      7.758410
  H      -8.062450     -3.343703      6.427873
  H      -3.080688     -4.653749      9.346975
  H      -4.107685     -5.713993      8.342014
  H      -4.785407     -4.212390      9.026590
  H      -4.368720     -3.783708      6.873440
  H      -2.048105     -3.473296      6.044031
  H      -0.644360     -5.471055      6.570341
  H      -1.777628     -5.946938      7.829256
  H      -0.287456     -5.833251      9.632335
  H       1.036605     -4.492485     11.246670
  H       1.452220     -2.067549     10.813399
  H       0.523905     -1.011752      8.751991
  H      -0.785803     -2.343335      7.147716
  N      -4.677885     -2.835613      4.849678
  H      -4.150263     -1.956116      4.913149
  H      -5.532587     -2.763401      5.413067
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5812.940650125048
  N      -3.360700     -3.503715      2.192514
  C      -2.892705     -4.488244      1.188128
  C      -2.488586     -5.827348      1.815510
  N      -3.498280     -6.226429      2.846170
  C      -4.753071     -6.767994      2.240732
  C      -5.933260     -6.506754      3.167177
  N      -5.873145     -5.112841      3.643019
  Mo     -4.070258     -4.352562      3.871920
  N      -3.085193     -5.192543      5.421663
  C      -2.264368     -6.349041      4.987315
  C      -2.965634     -7.133321      3.897446
  H      -2.089659     -7.052371      5.817687
  H      -1.264114     -6.023781      4.649476
  H      -3.831276     -7.651112      4.334533
  H      -2.299321     -7.896197      3.462820
  H      -6.859003     -6.684197      2.595320
  H      -5.943920     -7.213537      4.017007
  H      -4.918029     -6.228779      1.297756
  H      -4.645841     -7.840675      2.014037
  H      -2.050437     -4.093070      0.605036
  H      -3.710414     -4.656383      0.467802
  H      -1.520685     -5.733720      2.330087
  H      -2.391590     -6.610080      1.043190
  C      -0.277454     -2.966616      3.659205
  N      -1.712574     -2.661644      3.800529
  C      -2.508929     -2.340630      2.533979
  C      -1.647116     -1.753484      1.423392
  C      -2.425550     -1.318993      0.201277
  C      -3.608125     -0.571439      0.301074
  C      -4.282454     -0.146521     -0.844608
  C      -3.784569     -0.458072     -2.112652
  C      -2.608719     -1.202174     -2.225406
  C      -1.939023     -1.628252     -1.076166
  C      -6.784087     -6.090038      6.778001
  N      -6.325003     -4.910032      6.030499
  C      -6.894591     -4.710817      4.654698
  C      -8.276170     -5.307161      4.438194
  C      -9.359377     -4.680040      5.298982
  C     -10.680218     -5.121992      5.124114
  C     -11.725798     -4.579813      5.870095
  C     -11.467776     -3.583995      6.816499
  C     -10.157405     -3.146816      7.010352
  C      -9.109076     -3.688474      6.259335
  C      -3.859788     -4.701862      8.571756
  N      -3.480064     -3.825452      7.451769
  C      -2.457497     -4.352950      6.534988
  C      -1.350759     -5.084912      7.294283
  C      -0.608846     -4.220275      8.294602
  C      -0.102613     -4.819057      9.457450
  C       0.636614     -4.082959     10.384883
  C       0.879936     -2.725573     10.165109
  C       0.376934     -2.116530      9.013304
  C      -0.359447     -2.856814      8.085941
  H      -0.033006     -3.732289      2.899828
  H       0.091675     -3.314925      4.633686
  H       0.268644     -2.047328      3.411345
  H      -2.151181     -3.583338      3.918772
  H      -3.210675     -1.559223      2.864597
  H      -0.862862     -2.459837      1.114097
  H      -1.129107     -0.885692      1.865021
  H      -4.011376     -0.310959      1.281805
  H      -5.199547      0.437485     -0.746410
  H      -4.308836     -0.118416     -3.007485
  H      -2.207892     -1.449013     -3.210351
  H      -1.015190     -2.205867     -1.170905
  H      -6.257773     -6.106774      7.740362
  H      -7.857823     -6.006601      6.987756
  H      -6.599034     -7.055651      6.272773
  H      -5.335728     -5.076594      5.788599
  H      -7.015796     -3.625381      4.514561
  H      -8.526610     -5.145295      3.376540
  H      -8.281484     -6.397184      4.595798
  H     -10.890820     -5.898370      4.383410
  H     -12.745799     -4.935293      5.712257
  H     -12.283411     -3.158477      7.403592
  H      -9.942445     -2.380715      7.757920
  H      -8.086107     -3.362102      6.467164
  H      -3.064075     -4.734815      9.327303
  H      -4.107093     -5.742255      8.283306
  H      -4.759530     -4.258683      9.023984
  H      -4.331410     -3.730356      6.893207
  H      -2.007714     -3.466031      6.061961
  H      -0.614988     -5.472015      6.574485
  H      -1.760926     -5.961431      7.816837
  H      -0.291864     -5.881039      9.636333
  H       1.022111     -4.571620     11.281766
  H       1.456275     -2.145433     10.887802
  H       0.557931     -1.055017      8.833546
  H      -0.743721     -2.354337      7.196692
  N      -4.626584     -2.798583      4.842137
  H      -4.078367     -1.929262      4.886943
  H      -5.474853     -2.696094      5.412572
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5812.947958295441
  N      -3.357779     -3.498961      2.220907
  C      -2.899173     -4.474499      1.205390
  C      -2.487309     -5.814288      1.822284
  N      -3.488565     -6.221258      2.854500
  C      -4.748562     -6.755821      2.256597
  C      -5.917949     -6.501131      3.197774
  N      -5.851439     -5.109983      3.680993
  Mo     -4.057249     -4.345585      3.902305
  N      -3.054370     -5.191869      5.415525
  C      -2.236860     -6.350016      4.977602
  C      -2.950180     -7.135032      3.895487
  H      -2.055786     -7.044689      5.813065
  H      -1.241046     -6.022852      4.628083
  H      -3.811854     -7.654652      4.337313
  H      -2.290739     -7.896873      3.448619
  H      -6.850677     -6.669860      2.635183
  H      -5.923071     -7.213764      4.042649
  H      -4.922171     -6.211912      1.318235
  H      -4.642530     -7.826681      2.020078
  H      -2.064135     -4.072397      0.617495
  H      -3.722270     -4.638363      0.490213
  H      -1.517098     -5.720403      2.332600
  H      -2.393179     -6.594479      1.047045
  C      -0.252217     -2.892628      3.644671
  N      -1.693227     -2.620263      3.799676
  C      -2.512166     -2.321894      2.541971
  C      -1.667093     -1.746430      1.412609
  C      -2.460246     -1.334704      0.192199
  C      -3.643660     -0.589956      0.294475
  C      -4.335800     -0.189794     -0.849040
  C      -3.855450     -0.524855     -2.117325
  C      -2.678506     -1.266149     -2.232436
  C      -1.990767     -1.666738     -1.085331
  C      -6.824476     -6.105235      6.794493
  N      -6.331025     -4.926414      6.064829
  C      -6.874632     -4.705298      4.687168
  C      -8.259571     -5.284813      4.437772
  C      -9.359817     -4.657880      5.275784
  C     -10.680065     -5.078931      5.054432
  C     -11.739701     -4.534003      5.777292
  C     -11.496916     -3.555925      6.745694
  C     -10.187628     -3.139762      6.984729
  C      -9.125271     -3.684946      6.257164
  C      -3.842921     -4.753336      8.554866
  N      -3.447690     -3.852247      7.461845
  C      -2.429373     -4.358832      6.541008
  C      -1.318548     -5.093645      7.292365
  C      -0.586318     -4.235859      8.305873
  C      -0.083813     -4.843402      9.465199
  C       0.645830     -4.112838     10.403940
  C       0.882960     -2.752512     10.199067
  C       0.383864     -2.134919      9.050626
  C      -0.343266     -2.869572      8.112279
  H      -0.001020     -3.658697      2.888269
  H       0.132220     -3.225825      4.618615
  H       0.273846     -1.964901      3.385686
  H      -2.096590     -3.555552      3.936807
  H      -3.220115     -1.546504      2.871590
  H      -0.881908     -2.452700      1.106482
  H      -1.146870     -0.870460      1.834731
  H      -4.033858     -0.311723      1.275617
  H      -5.253620      0.392248     -0.749737
  H      -4.394131     -0.206099     -3.010845
  H      -2.291620     -1.531335     -3.217791
  H      -1.066929     -2.243391     -1.182306
  H      -6.322476     -6.133621      7.769475
  H      -7.901422     -6.009831      6.979187
  H      -6.639300     -7.070144      6.288303
  H      -5.335002     -5.102683      5.864584
  H      -6.982089     -3.617215      4.551092
  H      -8.490403     -5.108963      3.374158
  H      -8.275371     -6.376419      4.581396
  H     -10.879514     -5.840626      4.296122
  H     -12.758773     -4.873221      5.584100
  H     -12.323915     -3.128240      7.314319
  H      -9.985520     -2.387943      7.749742
  H      -8.103740     -3.379566      6.499420
  H      -3.049685     -4.815194      9.310823
  H      -4.101134     -5.781631      8.234615
  H      -4.737291     -4.315821      9.020947
  H      -4.294942     -3.702059      6.911304
  H      -1.981074     -3.469168      6.073283
  H      -0.577735     -5.465922      6.569962
  H      -1.723564     -5.979021      7.803431
  H      -0.268980     -5.907517      9.633391
  H       1.027648     -4.607760     11.298518
  H       1.450789     -2.176699     10.931340
  H       0.559894     -1.070829      8.883672
  H      -0.726313     -2.359832      7.226538
  N      -4.585489     -2.768327      4.856972
  H      -4.020465     -1.908988      4.892426
  H      -5.428059     -2.641565      5.431355
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5812.953281997834
  N      -3.353751     -3.498209      2.248968
  C      -2.901612     -4.463448      1.223139
  C      -2.482379     -5.803147      1.831402
  N      -3.476953     -6.218131      2.863279
  C      -4.739532     -6.749051      2.270222
  C      -5.901676     -6.503889      3.222352
  N      -5.832142     -5.116019      3.713477
  Mo     -4.047487     -4.343753      3.931200
  N      -3.023537     -5.194968      5.411708
  C      -2.207455     -6.351869      4.971294
  C      -2.931240     -7.136661      3.895276
  H      -2.018651     -7.039776      5.810143
  H      -1.216509     -6.021314      4.610852
  H      -3.787852     -7.659560      4.342561
  H      -2.275768     -7.895790      3.437869
  H      -6.839304     -6.667147      2.666777
  H      -5.900260     -7.222891      4.061814
  H      -4.921239     -6.200345      1.336404
  H      -4.632937     -7.818034      2.024682
  H      -2.071912     -4.055925      0.632192
  H      -3.728443     -4.624285      0.511304
  H      -1.510975     -5.705947      2.338974
  H      -2.387433     -6.580627      1.053384
  C      -0.234321     -2.814957      3.635028
  N      -1.681776     -2.582017      3.801548
  C      -2.519191     -2.307273      2.552059
  C      -1.689481     -1.738967      1.406961
  C      -2.496258     -1.349818      0.188092
  C      -3.683493     -0.611608      0.292173
  C      -4.392371     -0.235878     -0.849442
  C      -3.925333     -0.590080     -2.117439
  C      -2.744344     -1.324667     -2.234266
  C      -2.039662     -1.700351     -1.089086
  C      -6.866342     -6.127198      6.804599
  N      -6.340704     -4.950668      6.092436
  C      -6.857662     -4.707471      4.713645
  C      -8.246684     -5.267216      4.434792
  C      -9.358006     -4.632880      5.251305
  C     -10.679025     -5.028619      4.991209
  C     -11.746890     -4.473068      5.693464
  C     -11.512029     -3.508950      6.677951
  C     -10.202578     -3.117267      6.954036
  C      -9.131896     -3.673937      6.247726
  C      -3.832670     -4.811569      8.535805
  N      -3.419982     -3.882861      7.475479
  C      -2.405468     -4.365539      6.548981
  C      -1.285995     -5.100575      7.288213
  C      -0.563640     -4.248710      8.313978
  C      -0.059574     -4.864647      9.467965
  C       0.660995     -4.138124     10.416905
  C       0.887200     -2.773778     10.227431
  C       0.386679     -2.147940      9.084104
  C      -0.331683     -2.878373      8.135894
  H       0.028538     -3.579761      2.881373
  H       0.165162     -3.132399      4.608302
  H       0.268027     -1.876983      3.366614
  H      -2.047391     -3.529580      3.957348
  H      -3.235419     -1.538447      2.878387
  H      -0.900160     -2.441989      1.104697
  H      -1.171708     -0.853979      1.812635
  H      -4.063286     -0.319356      1.273319
  H      -5.313113      0.341156     -0.749102
  H      -4.477549     -0.291661     -3.009607
  H      -2.367996     -1.604635     -3.219506
  H      -1.113463     -2.272777     -1.187513
  H      -6.388286     -6.165846      7.791384
  H      -7.946015     -6.020823      6.964866
  H      -6.680027     -7.091675      6.297944
  H      -5.338997     -5.133561      5.932973
  H      -6.950446     -3.617008      4.583191
  H      -8.457384     -5.079832      3.369072
  H      -8.275718     -6.359874      4.567595
  H     -10.872479     -5.778475      4.219843
  H     -12.766284     -4.792753      5.471412
  H     -12.345802     -3.072762      7.229763
  H     -10.007364     -2.376065      7.730970
  H      -8.110721     -3.390276      6.515843
  H      -3.043984     -4.906598      9.293220
  H      -4.100852     -5.825480      8.179030
  H      -4.722761     -4.381567      9.015603
  H      -4.259102     -3.677195      6.932180
  H      -1.963385     -3.470721      6.086199
  H      -0.541835     -5.453653      6.559353
  H      -1.680549     -5.997443      7.787134
  H      -0.236711     -5.931791      9.624543
  H       1.043489     -4.639219     11.307599
  H       1.447177     -2.201091     10.968007
  H       0.553940     -1.080646      8.929672
  H      -0.717218     -2.362105      7.255004
  N      -4.557530     -2.745250      4.876662
  H      -3.980446     -1.894191      4.907917
  H      -5.397142     -2.600784      5.450682
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5812.959686613769
  N      -3.348004     -3.499571      2.274110
  C      -2.902722     -4.455402      1.238683
  C      -2.478070     -5.795063      1.839721
  N      -3.467281     -6.215464      2.871577
  C      -4.731607     -6.744235      2.282476
  C      -5.887807     -6.508618      3.243604
  N      -5.815474     -5.124321      3.742076
  Mo     -4.039002     -4.343199      3.957138
  N      -2.991255     -5.199540      5.408660
  C      -2.178158     -6.355318      4.964954
  C      -2.913883     -7.138019      3.895219
  H      -1.981506     -7.039501      5.804576
  H      -1.191893     -6.023183      4.593296
  H      -3.765402     -7.663079      4.349436
  H      -2.262450     -7.894858      3.428040
  H      -6.829493     -6.668188      2.694130
  H      -5.879459     -7.233574      4.077949
  H      -4.920700     -6.190902      1.352945
  H      -4.624535     -7.811564      2.029199
  H      -2.076756     -4.045182      0.644929
  H      -3.733054     -4.613061      0.529878
  H      -1.505746     -5.694302      2.344714
  H      -2.381921     -6.570359      1.059478
  C      -0.219023     -2.736374      3.624624
  N      -1.672561     -2.547264      3.801546
  C      -2.525959     -2.295833      2.560188
  C      -1.710713     -1.732316      1.400885
  C      -2.530443     -1.364304      0.184062
  C      -3.722523     -0.633823      0.289857
  C      -4.446921     -0.281286     -0.849640
  C      -3.990925     -0.651776     -2.117128
  C      -2.804929     -1.378233     -2.235702
  C      -2.084555     -1.730486     -1.092659
  C      -6.907009     -6.149201      6.812271
  N      -6.352186     -4.976156      6.116597
  C      -6.843491     -4.711260      4.736948
  C      -8.236364     -5.250568      4.431222
  C      -9.355741     -4.606925      5.228590
  C     -10.677094     -4.977314      4.934235
  C     -11.750772     -4.410163      5.618354
  C     -11.521782     -3.459000      6.616979
  C     -10.212584     -3.091360      6.925766
  C      -9.135962     -3.660374      6.238329
  C      -3.823882     -4.873513      8.513816
  N      -3.392501     -3.914659      7.491067
  C      -2.381256     -4.372470      6.557984
  C      -1.251455     -5.105482      7.284616
  C      -0.540930     -4.259085      8.323140
  C      -0.035096     -4.882772      9.472098
  C       0.674728     -4.159445     10.431944
  C       0.888171     -2.790897     10.258207
  C       0.385990     -2.157385      9.119635
  C      -0.321879     -2.884386      8.160910
  H       0.059417     -3.498015      2.873460
  H       0.195504     -3.037457      4.596822
  H       0.256072     -1.786840      3.347992
  H      -2.000856     -3.504941      3.976285
  H      -3.251032     -1.530789      2.881998
  H      -0.916152     -2.430571      1.101764
  H      -1.197522     -0.838365      1.792230
  H      -4.093401     -0.329699      1.270768
  H      -5.371288      0.289733     -0.747931
  H      -4.555701     -0.372402     -3.007651
  H      -2.437188     -1.670646     -3.220616
  H      -1.155095     -2.297400     -1.192443
  H      -6.451146     -6.197152      7.809292
  H      -7.988586     -6.031683      6.950140
  H      -6.720294     -7.113659      6.305442
  H      -5.346246     -5.162474      5.994341
  H      -6.921521     -3.618711      4.613582
  H      -8.426142     -5.053212      3.363381
  H      -8.279427     -6.343908      4.554578
  H     -10.865809     -5.716353      4.151338
  H     -12.770254     -4.710435      5.370888
  H     -12.360369     -3.013561      7.153978
  H     -10.022383     -2.359682      7.712916
  H      -8.115526     -3.396912      6.528532
  H      -3.041398     -5.005091      9.272555
  H      -4.100426     -5.870581      8.117422
  H      -4.711040     -4.452840      9.006499
  H      -4.220511     -3.652894      6.955458
  H      -1.948166     -3.470522      6.100899
  H      -0.504143     -5.436819      6.548818
  H      -1.633450     -6.014828      7.770473
  H      -0.202631     -5.953192      9.616539
  H       1.058238     -4.666395     11.318898
  H       1.439194     -2.220642     11.007384
  H       0.543011     -1.086802      8.977462
  H      -0.709747     -2.362261      7.284510
  N      -4.534425     -2.728595      4.896842
  H      -3.946758     -1.885163      4.926864
  H      -5.372999     -2.570513      5.468194
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5812.966157543814
  N      -3.325307     -3.498741      2.312808
  C      -2.894590     -4.442449      1.263574
  C      -2.468340     -5.782144      1.853460
  N      -3.454146     -6.202411      2.883661
  C      -4.720066     -6.720673      2.294449
  C      -5.868283     -6.494966      3.264580
  N      -5.786745     -5.119493      3.780664
  Mo     -4.018313     -4.331904      3.998398
  N      -2.945575     -5.203599      5.409282
  C      -2.143513     -6.361886      4.959237
  C      -2.898002     -7.135363      3.895418
  H      -1.942461     -7.044973      5.797601
  H      -1.160492     -6.033919      4.575451
  H      -3.746959     -7.658443      4.356174
  H      -2.255963     -7.892788      3.415587
  H      -6.814169     -6.642627      2.719994
  H      -5.857003     -7.231006      4.088825
  H      -4.912743     -6.157252      1.372392
  H      -4.616892     -7.785134      2.027758
  H      -2.073808     -4.030822      0.664686
  H      -3.731243     -4.593070      0.560682
  H      -1.494432     -5.683863      2.354704
  H      -2.376098     -6.554325      1.069710
  C      -0.181603     -2.631707      3.611841
  N      -1.642860     -2.497530      3.805141
  C      -2.519134     -2.277988      2.574644
  C      -1.737190     -1.717534      1.387808
  C      -2.585674     -1.387536      0.176431
  C      -3.789104     -0.675617      0.286974
  C      -4.542683     -0.361328     -0.848676
  C      -4.105158     -0.752779     -2.116644
  C      -2.907932     -1.460795     -2.239902
  C      -2.158220     -1.774424     -1.100806
  C      -6.974729     -6.193904      6.811518
  N      -6.376511     -5.018018      6.153477
  C      -6.822201     -4.710230      4.769355
  C      -8.219330     -5.219099      4.416436
  C      -9.351426     -4.569804      5.190878
  C     -10.672919     -4.905257      4.844372
  C     -11.756448     -4.328193      5.505266
  C     -11.537663     -3.401414      6.530887
  C     -10.228893     -3.067867      6.890526
  C      -9.142257     -3.647628      6.227137
  C      -3.808723     -4.938228      8.492620
  N      -3.350776     -3.949912      7.510500
  C      -2.342464     -4.383436      6.573954
  C      -1.205082     -5.117949      7.288884
  C      -0.507648     -4.278148      8.341388
  C      -0.005466     -4.908646      9.487857
  C       0.691287     -4.188389     10.459727
  C       0.895374     -2.816698     10.299894
  C       0.397132     -2.176631      9.163175
  C      -0.298153     -2.900194      8.193319
  H       0.114492     -3.392490      2.865878
  H       0.255709     -2.908710      4.583358
  H       0.258208     -1.667109      3.319855
  H      -1.928292     -3.467912      4.008225
  H      -3.256760     -1.521479      2.888230
  H      -0.933325     -2.405167      1.089411
  H      -1.232583     -0.805791      1.753527
  H      -4.145385     -0.356007      1.268513
  H      -5.475379      0.195795     -0.743468
  H      -4.692976     -0.504016     -3.003992
  H      -2.554414     -1.769228     -3.225215
  H      -1.220533     -2.327583     -1.204216
  H      -6.555836     -6.263013      7.825837
  H      -8.061005     -6.064577      6.912033
  H      -6.782430     -7.152738      6.296542
  H      -5.364414     -5.207376      6.085903
  H      -6.879972     -3.614224      4.666166
  H      -8.376298     -4.997751      3.346605
  H      -8.283398     -6.314517      4.517002
  H     -10.853484     -5.624181      4.039649
  H     -12.775714     -4.601146      5.218219
  H     -12.384241     -2.947894      7.048962
  H     -10.047372     -2.354763      7.698019
  H      -8.123154     -3.412367      6.553035
  H      -3.034445     -5.111036      9.253946
  H      -4.098336     -5.916428      8.055454
  H      -4.692003     -4.523491      8.996046
  H      -4.164319     -3.625913      6.983145
  H      -1.915540     -3.474243      6.124986
  H      -0.453598     -5.428454      6.547596
  H      -1.577749     -6.039304      7.760352
  H      -0.166023     -5.981526      9.621562
  H       1.071471     -4.700327     11.345148
  H       1.435885     -2.248953     11.058392
  H       0.546827     -1.103843      9.031306
  H      -0.683930     -2.373028      7.318990
  N      -4.490424     -2.703398      4.934677
  H      -3.886504     -1.872520      4.965911
  H      -5.327178     -2.527446      5.502763
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5812.971404409231
  N      -3.291718     -3.514829      2.341579
  C      -2.879770     -4.451837      1.282868
  C      -2.463288     -5.792187      1.869090
  N      -3.452065     -6.199615      2.897837
  C      -4.719698     -6.705178      2.306222
  C      -5.861162     -6.479433      3.279986
  N      -5.766490     -5.110982      3.808822
  Mo     -3.999578     -4.322372      4.031714
  N      -2.909663     -5.209412      5.410687
  C      -2.124255     -6.375883      4.961607
  C      -2.900340     -7.140854      3.905235
  H      -1.923769     -7.058010      5.801443
  H      -1.141667     -6.060820      4.566761
  H      -3.750495     -7.654630      4.373898
  H      -2.270734     -7.904691      3.419106
  H      -6.810283     -6.615637      2.738437
  H      -5.851300     -7.222780      4.097802
  H      -4.910103     -6.135270      1.387705
  H      -4.625171     -7.768830      2.032520
  H      -2.059557     -4.046916      0.680191
  H      -3.721534     -4.592355      0.583876
  H      -1.488350     -5.700641      2.368681
  H      -2.377901     -6.566257      1.085790
  C      -0.141786     -2.555429      3.580106
  N      -1.602525     -2.471518      3.794485
  C      -2.497014     -2.282476      2.579206
  C      -1.751311     -1.725648      1.366753
  C      -2.622626     -1.412047      0.174107
  C      -3.824728     -0.705685      0.305882
  C      -4.592775     -0.395496     -0.810328
  C      -4.172779     -0.788124     -2.080300
  C      -2.978941     -1.493635     -2.225032
  C      -2.214459     -1.802698     -1.105417
  C      -7.054378     -6.244565      6.787045
  N      -6.418755     -5.065073      6.176431
  C      -6.813098     -4.709344      4.791074
  C      -8.208729     -5.194347      4.398495
  C      -9.347900     -4.546251      5.160919
  C     -10.660646     -4.867067      4.792820
  C     -11.747002     -4.292336      5.448184
  C     -11.539722     -3.379644      6.485959
  C     -10.240445     -3.057853      6.863904
  C      -9.150741     -3.638487      6.209545
  C      -3.804278     -4.961988      8.469298
  N      -3.323062     -3.968973      7.517555
  C      -2.315262     -4.389976      6.583619
  C      -1.172718     -5.121865      7.291900
  C      -0.486095     -4.283136      8.349418
  C       0.008541     -4.910863      9.499106
  C       0.693757     -4.187904     10.475757
  C       0.894184     -2.816834     10.316491
  C       0.404030     -2.179691      9.175430
  C      -0.280325     -2.905554      8.202034
  H       0.168480     -3.314033      2.839248
  H       0.315271     -2.808335      4.547961
  H       0.263168     -1.582526      3.273187
  H      -1.850651     -3.442633      4.030822
  H      -3.240638     -1.532214      2.886102
  H      -0.942923     -2.402460      1.058656
  H      -1.252729     -0.806171      1.712436
  H      -4.164167     -0.383068      1.290219
  H      -5.522293      0.160156     -0.688616
  H      -4.770800     -0.541580     -2.951937
  H      -2.639187     -1.802676     -3.212379
  H      -1.277566     -2.351610     -1.224491
  H      -6.673876     -6.336345      7.813826
  H      -8.140910     -6.104791      6.850583
  H      -6.853868     -7.195940      6.261223
  H      -5.408534     -5.255653      6.167920
  H      -6.854661     -3.610718      4.713961
  H      -8.341087     -4.955188      3.330595
  H      -8.282049     -6.289871      4.479823
  H     -10.831926     -5.575166      3.979102
  H     -12.758860     -4.556150      5.147566
  H     -12.388794     -2.927192      6.998440
  H     -10.067956     -2.354562      7.679143
  H      -8.139881     -3.414059      6.547259
  H      -3.040776     -5.158118      9.226463
  H      -4.100432     -5.921336      8.015272
  H      -4.685803     -4.549021      8.975182
  H      -4.116392     -3.600932      7.004197
  H      -1.893715     -3.478507      6.135929
  H      -0.418694     -5.420834      6.549316
  H      -1.539330     -6.048036      7.755554
  H      -0.149541     -5.983348      9.632451
  H       1.067406     -4.697635     11.364539
  H       1.425495     -2.247092     11.078655
  H       0.550762     -1.107655      9.042420
  H      -0.660481     -2.380673      7.324760
  N      -4.445278     -2.675957      4.960046
  H      -3.820762     -1.858884      4.991180
  H      -5.281563     -2.478152      5.522512
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5812.975999378759
  N      -3.253717     -3.501872      2.375151
  C      -2.850459     -4.430248      1.309841
  C      -2.439412     -5.771926      1.894085
  N      -3.434388     -6.170313      2.918932
  C      -4.699810     -6.671194      2.321075
  C      -5.840469     -6.450376      3.294713
  N      -5.741273     -5.087906      3.836270
  Mo     -3.976132     -4.287226      4.066436
  N      -2.870145     -5.187587      5.423494
  C      -2.097903     -6.359308      4.975160
  C      -2.887306     -7.117522      3.923221
  H      -1.899028     -7.043568      5.814753
  H      -1.114011     -6.054427      4.574568
  H      -3.738821     -7.624960      4.396198
  H      -2.265193     -7.885227      3.434077
  H      -6.790410     -6.580965      2.753066
  H      -5.830323     -7.200614      4.106713
  H      -4.887851     -6.095974      1.405097
  H      -4.607210     -7.734258      2.042107
  H      -2.029312     -4.026564      0.706795
  H      -3.694738     -4.564365      0.612046
  H      -1.464937     -5.683024      2.395962
  H      -2.354659     -6.547882      1.112211
  C      -0.108867     -2.439002      3.565951
  N      -1.568615     -2.411959      3.794943
  C      -2.478131     -2.255130      2.593463
  C      -1.773643     -1.697861      1.356720
  C      -2.682703     -1.436653      0.175668
  C      -3.904821     -0.763278      0.314718
  C      -4.718709     -0.517641     -0.797939
  C      -4.324884     -0.942652     -2.070849
  C      -3.108960     -1.612408     -2.221709
  C      -2.298042     -1.855920     -1.105774
  C      -7.114191     -6.288471      6.751650
  N      -6.456142     -5.101603      6.191046
  C      -6.803422     -4.698300      4.808882
  C      -8.194989     -5.154546      4.368270
  C      -9.348897     -4.509747      5.111462
  C     -10.654673     -4.798967      4.688807
  C     -11.755485     -4.222879      5.319771
  C     -11.568992     -3.340559      6.388071
  C     -10.276377     -3.050415      6.820829
  C      -9.172810     -3.631847      6.189965
  C      -3.807823     -4.994995      8.456405
  N      -3.283196     -3.966524      7.551332
  C      -2.280420     -4.379812      6.608385
  C      -1.139698     -5.134107      7.302521
  C      -0.441312     -4.316389      8.374619
  C       0.042070     -4.964988      9.523272
  C       0.738708     -4.259543     10.511599
  C       0.963305     -2.885856     10.364142
  C       0.485334     -2.228237      9.223029
  C      -0.211677     -2.936128      8.239484
  H       0.224382     -3.192932      2.830474
  H       0.366032     -2.665139      4.531126
  H       0.254915     -1.454617      3.247784
  H      -1.782458     -3.383272      4.060245
  H      -3.234313     -1.515558      2.892337
  H      -0.951301     -2.357323      1.044065
  H      -1.295225     -0.755695      1.673669
  H      -4.226684     -0.419557      1.300910
  H      -5.665533      0.010659     -0.671624
  H      -4.961778     -0.749576     -2.940642
  H      -2.789625     -1.947108     -3.211567
  H      -1.347136     -2.380880     -1.229975
  H      -6.766786     -6.401702      7.785814
  H      -8.198869     -6.145077      6.784153
  H      -6.901084     -7.230337      6.213016
  H      -5.451182     -5.284906      6.230783
  H      -6.829785     -3.597692      4.762747
  H      -8.291834     -4.890427      3.303098
  H      -8.282261     -6.249578      4.422439
  H     -10.809217     -5.482406      3.850180
  H     -12.762205     -4.461365      4.975368
  H     -12.429026     -2.886633      6.881606
  H     -10.119722     -2.370530      7.660070
  H      -8.167695     -3.431481      6.568765
  H      -3.054209     -5.258648      9.222343
  H      -4.135358     -5.933651      7.948756
  H      -4.681391     -4.572118      8.971423
  H      -4.058828     -3.525515      7.039874
  H      -1.855277     -3.463663      6.171391
  H      -0.391780     -5.427063      6.551868
  H      -1.513226     -6.067462      7.750282
  H      -0.134112     -6.039536      9.646670
  H       1.102673     -4.785315     11.399542
  H       1.504222     -2.329995     11.134830
  H       0.651269     -1.154411      9.095916
  H      -0.581231     -2.395055      7.362256
  N      -4.413993     -2.639953      4.991993
  H      -3.777806     -1.832631      5.028650
  H      -5.253011     -2.431020      5.544093
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5812.982667929851
  N      -3.210922     -3.513463      2.408369
  C      -2.815486     -4.434958      1.333287
  C      -2.409414     -5.781314      1.914653
  N      -3.410250     -6.173116      2.941119
  C      -4.676957     -6.673092      2.339344
  C      -5.819019     -6.454257      3.314023
  N      -5.714830     -5.094057      3.868737
  Mo     -3.947904     -4.277978      4.101878
  N      -2.821006     -5.194346      5.439636
  C      -2.058240     -6.372691      4.990170
  C      -2.861790     -7.126015      3.943440
  H      -1.859679     -7.060154      5.827250
  H      -1.073755     -6.076541      4.583426
  H      -3.713067     -7.628197      4.423104
  H      -2.246928     -7.897083      3.450181
  H      -6.769432     -6.579569      2.772020
  H      -5.809801     -7.209792      4.121164
  H      -4.863672     -6.093776      1.425136
  H      -4.585747     -7.735632      2.056464
  H      -1.993119     -4.031873      0.729630
  H      -3.662848     -4.561662      0.637240
  H      -1.434453     -5.694350      2.417073
  H      -2.326225     -6.558772      1.134415
  C      -0.067827     -2.343092      3.534022
  N      -1.523109     -2.376184      3.787754
  C      -2.454308     -2.248154      2.606167
  C      -1.796549     -1.682153      1.347462
  C      -2.750102     -1.455698      0.194795
  C      -3.985528     -0.812773      0.364724
  C      -4.843752     -0.602878     -0.725896
  C      -4.481254     -1.033017     -2.006736
  C      -3.251644     -1.670998     -2.187989
  C      -2.396391     -1.878782     -1.094250
  C      -7.184631     -6.355233      6.716321
  N      -6.498697     -5.164349      6.205156
  C      -6.796550     -4.710984      4.829397
  C      -8.186552     -5.114633      4.334176
  C      -9.348736     -4.456090      5.055104
  C     -10.652223     -4.680908      4.561853
  C     -11.762855     -4.083658      5.160253
  C     -11.588585     -3.246169      6.269054
  C     -10.297918     -3.021737      6.774697
  C      -9.185065     -3.621770      6.173580
  C      -3.787798     -5.052935      8.460029
  N      -3.249130     -4.002341      7.587485
  C      -2.241291     -4.395067      6.637460
  C      -1.093214     -5.146511      7.317797
  C      -0.403281     -4.330185      8.392215
  C       0.085482     -4.969378      9.538310
  C       0.775634     -4.255808     10.520828
  C       0.987354     -2.884747     10.370184
  C       0.503250     -2.237144      9.231859
  C      -0.186197     -2.952590      8.254563
  H       0.286498     -3.087133      2.798670
  H       0.433461     -2.543737      4.491358
  H       0.247897     -1.344702      3.203775
  H      -1.703392     -3.346268      4.082960
  H      -3.222999     -1.520669      2.905924
  H      -0.964561     -2.319535      1.014344
  H      -1.335341     -0.723795      1.642424
  H      -4.283710     -0.465691      1.357040
  H      -5.800792     -0.098494     -0.575932
  H      -5.153424     -0.868200     -2.859398
  H      -2.956058     -2.008963     -3.184146
  H      -1.435509     -2.379540     -1.242046
  H      -6.873239     -6.493003      7.758930
  H      -8.268134     -6.200777      6.715930
  H      -6.963295     -7.289854      6.167125
  H      -5.497507     -5.342507      6.291601
  H      -6.799059     -3.609143      4.816945
  H      -8.236194     -4.815698      3.273564
  H      -8.307861     -6.207866      4.352645
  H     -10.796513     -5.327685      3.689614
  H     -12.768158     -4.269828      4.757378
  H     -12.455650     -2.775657      6.738014
  H     -10.150841     -2.377201      7.646666
  H      -8.182763     -3.471086      6.608370
  H      -3.049057     -5.338833      9.225416
  H      -4.105436     -5.976191      7.924315
  H      -4.666739     -4.646507      8.978062
  H      -4.004992     -3.528719      7.086119
  H      -1.826862     -3.470442      6.209263
  H      -0.345824     -5.422315      6.558528
  H      -1.455116     -6.087489      7.755298
  H      -0.079462     -6.041762      9.663941
  H       1.144968     -4.773379     11.406285
  H       1.523082     -2.323169     11.135798
  H       0.658481     -1.165603      9.100538
  H      -0.559794     -2.420116      7.378954
  N      -4.377076     -2.633776      5.025304
  H      -3.730501     -1.834663      5.065748
  H      -5.218535     -2.414242      5.567971
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5812.986072080869
  N      -3.180644     -3.534214      2.421510
  C      -2.784072     -4.456220      1.348457
  C      -2.385214     -5.801274      1.937868
  N      -3.394222     -6.183572      2.958283
  C      -4.656276     -6.683882      2.351292
  C      -5.799954     -6.465066      3.324115
  N      -5.697727     -5.105376      3.881411
  Mo     -3.934209     -4.275308      4.113152
  N      -2.795447     -5.188450      5.440459
  C      -2.043984     -6.377808      5.003033
  C      -2.855093     -7.134411      3.965695
  H      -1.851169     -7.058227      5.846773
  H      -1.057741     -6.095863      4.591433
  H      -3.709759     -7.624891      4.450772
  H      -2.247911     -7.914434      3.476538
  H      -6.749709     -6.589257      2.781663
  H      -5.791513     -7.220971      4.130674
  H      -4.840025     -6.105048      1.436347
  H      -4.562918     -7.746637      2.069613
  H      -1.956362     -4.057162      0.751154
  H      -3.627781     -4.580882      0.647406
  H      -1.414984     -5.711286      2.448494
  H      -2.297110     -6.584676      1.163991
  C      -0.045918     -2.260306      3.501719
  N      -1.498461     -2.347414      3.764905
  C      -2.448382     -2.247523      2.599099
  C      -1.820147     -1.676849      1.326546
  C      -2.797302     -1.471170      0.190541
  C      -4.036237     -0.841444      0.382437
  C      -4.909414     -0.635945     -0.687656
  C      -4.560513     -1.059015     -1.970631
  C      -3.330469     -1.687686     -2.174882
  C      -2.460088     -1.891460     -1.101557
  C      -7.251169     -6.394439      6.669130
  N      -6.536593     -5.203308      6.194026
  C      -6.792233     -4.718824      4.827386
  C      -8.180417     -5.093072      4.306519
  C      -9.338294     -4.424439      5.021379
  C     -10.634915     -4.647779      4.540049
  C     -11.738577     -4.053572      5.148506
  C     -11.564248     -3.215359      6.250457
  C     -10.281047     -2.986591      6.737948
  C      -9.175306     -3.588831      6.131564
  C      -3.801874     -5.069616      8.430213
  N      -3.234756     -4.008565      7.592058
  C      -2.226062     -4.391221      6.645065
  C      -1.079585     -5.141098      7.328919
  C      -0.389175     -4.333822      8.411616
  C       0.068313     -4.980635      9.571303
  C       0.760892     -4.277201     10.564791
  C       1.008955     -2.908926     10.410279
  C       0.557929     -2.253607      9.256675
  C      -0.136429     -2.958742      8.269905
  H       0.334584     -2.999639      2.770731
  H       0.473903     -2.429425      4.459468
  H       0.225839     -1.249715      3.159070
  H      -1.644936     -3.316524      4.088052
  H      -3.230194     -1.529781      2.899855
  H      -0.978293     -2.296469      0.983138
  H      -1.376003     -0.706417      1.608915
  H      -4.321854     -0.495790      1.376953
  H      -5.866447     -0.138162     -0.520138
  H      -5.242062     -0.894582     -2.806364
  H      -3.045687     -2.019188     -3.173190
  H      -1.496584     -2.381582     -1.266935
  H      -6.971744     -6.553210      7.720568
  H      -8.335301     -6.225816      6.640456
  H      -7.027201     -7.325274      6.113541
  H      -5.537167     -5.379594      6.321756
  H      -6.774119     -3.615927      4.835456
  H      -8.214702     -4.789300      3.247355
  H      -8.315706     -6.184825      4.319527
  H     -10.779337     -5.297871      3.675570
  H     -12.737671     -4.244394      4.760863
  H     -12.425862     -2.746869      6.726607
  H     -10.133960     -2.339517      7.601703
  H      -8.181493     -3.435749      6.550336
  H      -3.075626     -5.384237      9.195464
  H      -4.126030     -5.974798      7.869795
  H      -4.680228     -4.664072      8.947850
  H      -3.971275     -3.491597      7.102403
  H      -1.814519     -3.463870      6.219855
  H      -0.328624     -5.415088      6.572950
  H      -1.447229     -6.084146      7.760297
  H      -0.123814     -6.051596      9.699965
  H       1.104605     -4.801326     11.462171
  H       1.548148     -2.355586     11.184437
  H       0.743667     -1.184143      9.119367
  H      -0.482391     -2.420207      7.381987
  N      -4.358029     -2.617770      5.020029
  H      -3.699573     -1.828464      5.063799
  H      -5.207761     -2.376999      5.543320
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5812.989074138883
  N      -3.138371     -3.557511      2.454743
  C      -2.752329     -4.470264      1.375400
  C      -2.374545     -5.820229      1.958453
  N      -3.391764     -6.193662      2.969632
  C      -4.651494     -6.674470      2.355094
  C      -5.791578     -6.452836      3.328600
  N      -5.678055     -5.105438      3.900381
  Mo     -3.912886     -4.286814      4.129923
  N      -2.772299     -5.209575      5.439565
  C      -2.040951     -6.406543      5.003639
  C      -2.868410     -7.151379      3.973944
  H      -1.855383     -7.086682      5.847535
  H      -1.053266     -6.141859      4.585822
  H      -3.728776     -7.625912      4.464021
  H      -2.276496     -7.941882      3.481798
  H      -6.742621     -6.560084      2.786492
  H      -5.790909     -7.216322      4.126493
  H      -4.826672     -6.086294      1.445747
  H      -4.566392     -7.734431      2.064782
  H      -1.915131     -4.078284      0.788671
  H      -3.592777     -4.576229      0.669495
  H      -1.409205     -5.740811      2.476166
  H      -2.289434     -6.601617      1.183636
  C      -0.010870     -2.243470      3.471384
  N      -1.450274     -2.368438      3.760260
  C      -2.420672     -2.267149      2.624577
  C      -1.820408     -1.688709      1.342308
  C      -2.824670     -1.491082      0.233248
  C      -4.055575     -0.861725      0.460575
  C      -4.955899     -0.665452     -0.581566
  C      -4.644467     -1.099593     -1.872769
  C      -3.423374     -1.728064     -2.112867
  C      -2.524648     -1.921045     -1.067161
  C      -7.313176     -6.458671      6.597593
  N      -6.566738     -5.263687      6.180318
  C      -6.776418     -4.718665      4.835643
  C      -8.163400     -5.034996      4.269362
  C      -9.323367     -4.371513      4.982989
  C     -10.611448     -4.550648      4.458575
  C     -11.717755     -3.966225      5.068617
  C     -11.554601     -3.181668      6.216404
  C     -10.280113     -2.995218      6.745308
  C      -9.171977     -3.587870      6.136775
  C      -3.776789     -5.123338      8.423860
  N      -3.224251     -4.056696      7.605428
  C      -2.216568     -4.412765      6.648126
  C      -1.049256     -5.129833      7.323030
  C      -0.379334     -4.303155      8.395306
  C       0.077662     -4.924798      9.560687
  C       0.750072     -4.201354     10.545486
  C       0.977976     -2.837682     10.377660
  C       0.527615     -2.206321      9.218588
  C      -0.146046     -2.931745      8.239371
  H       0.376131     -2.960984      2.726279
  H       0.527676     -2.408321      4.413552
  H       0.228200     -1.228203      3.134769
  H      -1.573665     -3.326544      4.097824
  H      -3.201981     -1.558088      2.943692
  H      -0.981550     -2.297741      0.977502
  H      -1.381207     -0.716469      1.615829
  H      -4.313262     -0.507617      1.461379
  H      -5.905659     -0.167195     -0.386527
  H      -5.348100     -0.943623     -2.686866
  H      -3.168363     -2.068789     -3.118631
  H      -1.568506     -2.412222     -1.260733
  H      -7.058971     -6.661292      7.647383
  H      -8.393923     -6.271025      6.553872
  H      -7.097451     -7.373390      6.015442
  H      -5.573081     -5.441393      6.338912
  H      -6.721795     -3.618315      4.887805
  H      -8.166597     -4.695022      3.219867
  H      -8.326762     -6.124365      4.240766
  H     -10.747199     -5.160754      3.559756
  H     -12.710044     -4.123930      4.648268
  H     -12.418561     -2.722152      6.695421
  H     -10.141733     -2.390107      7.645277
  H      -8.188062     -3.470144      6.588162
  H      -3.048225     -5.439794      9.175152
  H      -4.084536     -6.016733      7.852854
  H      -4.657414     -4.736231      8.954003
  H      -3.955884     -3.523748      7.142285
  H      -1.831769     -3.475190      6.224345
  H      -0.295736     -5.386736      6.562535
  H      -1.389897     -6.076784      7.758585
  H      -0.098590     -5.992429      9.701430
  H       1.093929     -4.706565     11.447985
  H       1.501051     -2.269052     11.145892
  H       0.697901     -1.139943      9.071322
  H      -0.491682     -2.411949      7.346337
  N      -4.315150     -2.624401      5.038318
  H      -3.637757     -1.851843      5.092689
  H      -5.169282     -2.363105      5.545549
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5812.991918073469
  N      -3.109580     -3.577294      2.482721
  C      -2.719607     -4.485091      1.403274
  C      -2.344760     -5.834399      1.990641
  N      -3.365825     -6.206252      2.997907
  C      -4.621631     -6.691213      2.380031
  C      -5.763133     -6.475018      3.352185
  N      -5.652059     -5.131159      3.928313
  Mo     -3.893254     -4.295608      4.150222
  N      -2.737194     -5.206851      5.451095
  C      -2.010746     -6.408323      5.028059
  C      -2.843666     -7.159368      4.006878
  H      -1.825563     -7.080565      5.880085
  H      -1.022130     -6.151373      4.606496
  H      -3.704285     -7.626436      4.504086
  H      -2.256740     -7.955976      3.518551
  H      -6.714748     -6.582220      2.809660
  H      -5.761369     -7.241399      4.148150
  H      -4.798248     -6.102053      1.470548
  H      -4.531626     -7.751261      2.089196
  H      -1.876568     -4.091423      0.823940
  H      -3.556521     -4.589004      0.691560
  H      -1.382274     -5.750172      2.513870
  H      -2.254428     -6.618717      1.219138
  C       0.002195     -2.159677      3.447508
  N      -1.427730     -2.343991      3.750726
  C      -2.424082     -2.267024      2.636190
  C      -1.867002     -1.674632      1.338575
  C      -2.908646     -1.508489      0.256502
  C      -4.152527     -0.915209      0.516156
  C      -5.091171     -0.748517     -0.499517
  C      -4.803293     -1.172002     -1.796150
  C      -3.568108     -1.761873     -2.068447
  C      -2.632888     -1.928469     -1.049011
  C      -7.349662     -6.523203      6.550996
  N      -6.591066     -5.325724      6.178357
  C      -6.758952     -4.741328      4.848074
  C      -8.139163     -5.001638      4.235362
  C      -9.303699     -4.315125      4.922009
  C     -10.581505     -4.441670      4.347894
  C     -11.693715     -3.827973      4.923961
  C     -11.546601     -3.067028      6.088202
  C     -10.281978     -2.934798      6.668173
  C      -9.168080     -3.556085      6.092389
  C      -3.770703     -5.169800      8.412269
  N      -3.209362     -4.084498      7.625933
  C      -2.197433     -4.414363      6.664707
  C      -1.017092     -5.127681      7.327377
  C      -0.344673     -4.306626      8.405598
  C       0.095706     -4.934280      9.578243
  C       0.772301     -4.216935     10.569051
  C       1.022025     -2.853638     10.399856
  C       0.588929     -2.216342      9.232897
  C      -0.089543     -2.935668      8.248043
  H       0.411591     -2.862084      2.698885
  H       0.560768     -2.298491      4.384295
  H       0.193402     -1.134201      3.106378
  H      -1.517106     -3.301064      4.109654
  H      -3.217518     -1.577295      2.965475
  H      -1.020648     -2.260544      0.954917
  H      -1.448849     -0.689225      1.599807
  H      -4.392882     -0.568700      1.521011
  H      -6.051552     -0.279809     -0.279030
  H      -5.536149     -1.037529     -2.589933
  H      -3.330253     -2.092031     -3.078491
  H      -1.666069     -2.389034     -1.268362
  H      -7.117011     -6.751228      7.598618
  H      -8.426428     -6.328505      6.492279
  H      -7.128362     -7.426123      5.951786
  H      -5.602927     -5.495846      6.367359
  H      -6.674723     -3.644612      4.930849
  H      -8.098448     -4.644242      3.191939
  H      -8.336489     -6.084033      4.181884
  H     -10.704668     -5.031419      3.434933
  H     -12.678370     -3.943185      4.462548
  H     -12.415242     -2.584015      6.540747
  H     -10.156081     -2.348816      7.581056
  H      -8.192921     -3.478951      6.581986
  H      -3.052103     -5.503865      9.165229
  H      -4.067724     -6.049278      7.815427
  H      -4.657466     -4.801253      8.941615
  H      -3.930492     -3.531342      7.181334
  H      -1.828767     -3.465662      6.249968
  H      -0.267142     -5.373160      6.559231
  H      -1.348134     -6.083715      7.755496
  H      -0.096415     -6.001913      9.719621
  H       1.103185     -4.726582     11.476897
  H       1.549227     -2.290235     11.172344
  H       0.777549     -1.150795      9.083030
  H      -0.419852     -2.411813      7.347739
  N      -4.294077     -2.629024      5.053381
  H      -3.609373     -1.862886      5.114280
  H      -5.154025     -2.354922      5.540724
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5812.994025962845
  N      -3.074381     -3.587237      2.504501
  C      -2.683045     -4.491365      1.421372
  C      -2.317565     -5.844113      2.010202
  N      -3.344673     -6.213887      3.015656
  C      -4.600281     -6.698654      2.392998
  C      -5.744289     -6.484707      3.363916
  N      -5.630379     -5.143471      3.947574
  Mo     -3.872622     -4.299191      4.161894
  N      -2.706220     -5.206969      5.458772
  C      -1.986642     -6.415846      5.046144
  C      -2.825271     -7.166847      4.028384
  H      -1.806843     -7.083816      5.903286
  H      -0.994552     -6.168732      4.625083
  H      -3.688158     -7.624360      4.530896
  H      -2.245779     -7.970768      3.543149
  H      -6.695987     -6.588707      2.819434
  H      -5.745341     -7.255429      4.156346
  H      -4.776175     -6.105963      1.484930
  H      -4.509232     -7.758211      2.099047
  H      -1.831669     -4.099047      0.850282
  H      -3.515956     -4.587601      0.703060
  H      -1.357118     -5.760352      2.537897
  H      -2.225046     -6.628846      1.239481
  C       0.023683     -2.088917      3.419433
  N      -1.393211     -2.324346      3.737769
  C      -2.413550     -2.263722      2.644697
  C      -1.894179     -1.660932      1.333594
  C      -2.965051     -1.520200      0.275550
  C      -4.208578     -0.938253      0.561254
  C      -5.177704     -0.799588     -0.433443
  C      -4.920654     -1.239661     -1.734534
  C      -3.685244     -1.816393     -2.032492
  C      -2.719309     -1.954330     -1.033589
  C      -7.390757     -6.561199      6.502661
  N      -6.616949     -5.366901      6.170676
  C      -6.745835     -4.749099      4.853520
  C      -8.116539     -4.960273      4.205013
  C      -9.278244     -4.260104      4.881104
  C     -10.547321     -4.356941      4.289634
  C     -11.657652     -3.734730      4.859782
  C     -11.517198     -2.993382      6.034318
  C     -10.261040     -2.888924      6.629898
  C      -9.149138     -3.520334      6.060732
  C      -3.788516     -5.260747      8.381803
  N      -3.196988     -4.131066      7.652604
  C      -2.179957     -4.430221      6.685861
  C      -0.986105     -5.140552      7.337728
  C      -0.326843     -4.313453      8.417641
  C       0.104752     -4.924104      9.598521
  C       0.766218     -4.192308     10.584296
  C       1.007602     -2.832927     10.402762
  C       0.582073     -2.213499      9.228559
  C      -0.079122     -2.947033      8.248150
  H       0.448461     -2.771617      2.661295
  H       0.600276     -2.211431      4.347466
  H       0.173617     -1.055571      3.080189
  H      -1.457789     -3.278947      4.112530
  H      -3.212353     -1.590676      2.988044
  H      -1.046508     -2.232642      0.932976
  H      -1.490077     -0.666568      1.583950
  H      -4.426381     -0.578382      1.569225
  H      -6.137121     -0.339446     -0.192690
  H      -5.677522     -1.127378     -2.512386
  H      -3.470330     -2.158356     -3.046110
  H      -1.753015     -2.404911     -1.273806
  H      -7.181159     -6.814889      7.549666
  H      -8.464588     -6.352092      6.427899
  H      -7.167077     -7.453996      5.887067
  H      -5.631856     -5.530161      6.382974
  H      -6.637057     -3.657398      4.966529
  H      -8.042606     -4.586187      3.170923
  H      -8.340705     -6.034744      4.126739
  H     -10.665170     -4.932011      3.369620
  H     -12.635771     -3.828646      4.385898
  H     -12.384192     -2.504048      6.482370
  H     -10.140519     -2.317719      7.549478
  H      -8.181183     -3.463502      6.561278
  H      -3.082053     -5.654753      9.142094
  H      -4.097376     -6.116238      7.725278
  H      -4.676319     -4.902451      8.915414
  H      -3.909579     -3.528836      7.224402
  H      -1.824174     -3.464987      6.291507
  H      -0.236346     -5.367755      6.563099
  H      -1.301391     -6.106495      7.759750
  H      -0.080783     -5.987994      9.749446
  H       1.091860     -4.686789     11.497377
  H       1.522288     -2.258869     11.170779
  H       0.763977     -1.152023      9.070201
  H      -0.403471     -2.438869      7.340883
  N      -4.264698     -2.630625      5.068332
  H      -3.570561     -1.873117      5.138932
  H      -5.128190     -2.343512      5.539007
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5812.995933958952
  N      -3.037390     -3.582183      2.528070
  C      -2.642101     -4.480943      1.441054
  C      -2.293948     -5.839385      2.027524
  N      -3.332519     -6.204711      3.024362
  C      -4.585072     -6.682162      2.389440
  C      -5.734186     -6.471913      3.355933
  N      -5.616601     -5.137292      3.954852
  Mo     -3.859237     -4.289014      4.169792
  N      -2.687144     -5.198433      5.460307
  C      -1.980291     -6.417613      5.056673
  C      -2.824963     -7.162444      4.038953
  H      -1.809945     -7.083282      5.916326
  H      -0.983913     -6.184634      4.636905
  H      -3.693444     -7.607520      4.542338
  H      -2.255091     -7.974607      3.556292
  H      -6.683400     -6.567549      2.806420
  H      -5.742099     -7.250625      4.139780
  H      -4.753733     -6.081680      1.486008
  H      -4.494682     -7.739441      2.087630
  H      -1.778718     -4.092621      0.885290
  H      -3.466131     -4.564098      0.711803
  H      -1.338196     -5.762491      2.563693
  H      -2.199123     -6.622106      1.255667
  C       0.039967     -2.007779      3.405453
  N      -1.361708     -2.294985      3.732813
  C      -2.399511     -2.249792      2.659589
  C      -1.913824     -1.641660      1.337267
  C      -3.008225     -1.540893      0.294371
  C      -4.258356     -0.975660      0.591914
  C      -5.258238     -0.891804     -0.389824
  C      -5.026186     -1.371082     -1.689437
  C      -3.783251     -1.928215     -1.999388
  C      -2.785509     -2.009665     -1.013138
  C      -7.458227     -6.592007      6.422848
  N      -6.660913     -5.401839      6.145658
  C      -6.742706     -4.742889      4.847382
  C      -8.101167     -4.903410      4.162735
  C      -9.262223     -4.210109      4.842881
  C     -10.519463     -4.266938      4.225337
  C     -11.628972     -3.657912      4.804899
  C     -11.499725     -2.971298      6.016743
  C     -10.255249     -2.905288      6.637351
  C      -9.144212     -3.521914      6.056989
  C      -3.770039     -5.287306      8.375854
  N      -3.191367     -4.155738      7.663388
  C      -2.172021     -4.431134      6.692961
  C      -0.963473     -5.132263      7.333619
  C      -0.303578     -4.311217      8.421805
  C       0.097963     -4.930112      9.615282
  C       0.759434     -4.207411     10.614696
  C       1.032614     -2.848760     10.433270
  C       0.638798     -2.221099      9.245233
  C      -0.023926     -2.945834      8.251684
  H       0.484010     -2.669014      2.638156
  H       0.628006     -2.113986      4.327469
  H       0.149594     -0.968451      3.072243
  H      -1.401593     -3.244812      4.120457
  H      -3.204916     -1.591682      3.014368
  H      -1.060857     -2.201164      0.927728
  H      -1.529295     -0.634470      1.573565
  H      -4.460093     -0.588140      1.598607
  H      -6.223366     -0.445747     -0.139931
  H      -5.809107     -1.304556     -2.457257
  H      -3.587603     -2.300994     -3.012299
  H      -1.815841     -2.448729     -1.263097
  H      -7.280232     -6.882355      7.468795
  H      -8.529157     -6.361333      6.326796
  H      -7.233878     -7.469651      5.785261
  H      -5.680501     -5.561679      6.386846
  H      -6.611361     -3.658837      5.001352
  H      -7.995888     -4.498667      3.144491
  H      -8.345751     -5.969483      4.043524
  H     -10.628257     -4.801744      3.277972
  H     -12.598001     -3.721125      4.311417
  H     -12.366095     -2.495144      6.473744
  H     -10.143932     -2.377042      7.586557
  H      -8.186458     -3.495960      6.576553
  H      -3.065997     -5.671469      9.126842
  H      -4.057260     -6.134507      7.719789
  H      -4.665447     -4.948472      8.909837
  H      -3.904895     -3.550379      7.258215
  H      -1.834694     -3.456133      6.309770
  H      -0.216840     -5.348140      6.553504
  H      -1.267267     -6.105094      7.749920
  H      -0.112261     -5.993636      9.765460
  H       1.060571     -4.708663     11.537991
  H       1.548294     -2.281810     11.211792
  H       0.848055     -1.160405      9.086222
  H      -0.321712     -2.432517      7.332349
  N      -4.242434     -2.623249      5.085101
  H      -3.537515     -1.879591      5.173571
  H      -5.110826     -2.321304      5.536401
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5812.997705087478
  N      -3.011704     -3.622051      2.543454
  C      -2.613552     -4.521870      1.458749
  C      -2.278355     -5.881071      2.049839
  N      -3.322926     -6.239153      3.042265
  C      -4.573614     -6.712941      2.403000
  C      -5.723949     -6.503373      3.368294
  N      -5.602639     -5.173206      3.973878
  Mo     -3.846398     -4.322134      4.176326
  N      -2.665043     -5.217512      5.464576
  C      -1.968938     -6.445872      5.071898
  C      -2.822008     -7.193160      4.062434
  H      -1.802976     -7.104441      5.936961
  H      -0.971896     -6.225249      4.648276
  H      -3.693241     -7.625817      4.571998
  H      -2.260974     -8.014061      3.584255
  H      -6.672677     -6.594536      2.817737
  H      -5.734681     -7.285269      4.148287
  H      -4.738130     -6.109281      1.501127
  H      -4.483801     -7.769209      2.098879
  H      -1.740598     -4.139855      0.915295
  H      -3.429698     -4.598304      0.720474
  H      -1.325661     -5.807833      2.591234
  H      -2.183641     -6.665885      1.280188
  C       0.049911     -1.984115      3.368165
  N      -1.335359     -2.313731      3.713462
  C      -2.394486     -2.280266      2.664470
  C      -1.942822     -1.658133      1.336711
  C      -3.056861     -1.555649      0.322089
  C      -4.308499     -1.015187      0.657295
  C      -5.319288     -0.910162     -0.293246
  C      -5.095943     -1.338820     -1.599906
  C      -3.854014     -1.874395     -1.948068
  C      -2.847881     -1.983581     -0.992244
  C      -7.499979     -6.650197      6.375737
  N      -6.685251     -5.463118      6.139807
  C      -6.731469     -4.772136      4.858690
  C      -8.080619     -4.880157      4.146948
  C      -9.239581     -4.171707      4.817260
  C     -10.483339     -4.167513      4.157938
  C     -11.590709     -3.533358      4.718099
  C     -11.473937     -2.886476      5.955478
  C     -10.243333     -2.885152      6.620903
  C      -9.133777     -3.522581      6.056673
  C      -3.751467     -5.352665      8.361889
  N      -3.187129     -4.204563      7.676264
  C      -2.167058     -4.445349      6.695938
  C      -0.936853     -5.105668      7.327433
  C      -0.291967     -4.267328      8.406410
  C       0.086308     -4.869729      9.614407
  C       0.731773     -4.136602     10.615280
  C       1.013479     -2.782435     10.420141
  C       0.644598     -2.169904      9.216433
  C      -0.003433     -2.905784      8.221039
  H       0.502386     -2.625888      2.589094
  H       0.654621     -2.078392      4.280694
  H       0.124398     -0.939802      3.039769
  H      -1.352926     -3.256983      4.112095
  H      -3.203370     -1.634766      3.037512
  H      -1.090529     -2.200524      0.903721
  H      -1.568934     -0.650598      1.577005
  H      -4.500738     -0.661729      1.669501
  H      -6.284334     -0.482255     -0.013211
  H      -5.883554     -1.249355     -2.343205
  H      -3.664856     -2.205391     -2.966950
  H      -1.876347     -2.400553     -1.272489
  H      -7.339518     -6.972128      7.414632
  H      -8.566233     -6.401692      6.273996
  H      -7.282548     -7.514100      5.718536
  H      -5.710507     -5.622114      6.399894
  H      -6.574354     -3.696082      5.043804
  H      -7.940286     -4.457169      3.139129
  H      -8.353631     -5.936737      3.997809
  H     -10.581912     -4.669782      3.189001
  H     -12.549057     -3.544522      4.188779
  H     -12.339377     -2.391556      6.397956
  H     -10.142605     -2.389364      7.591615
  H      -8.188077     -3.545222      6.608808
  H      -3.042149     -5.748495      9.099514
  H      -4.033004     -6.185507      7.687643
  H      -4.648247     -5.029262      8.909277
  H      -3.903733     -3.591787      7.293627
  H      -1.862644     -3.461560      6.317331
  H      -0.190957     -5.308593      6.543705
  H      -1.212043     -6.078359      7.751618
  H      -0.131096     -5.930255      9.775567
  H       1.013908     -4.626901     11.551388
  H       1.517473     -2.207064     11.200675
  H       0.863223     -1.112122      9.047426
  H      -0.280340     -2.405247      7.287976
  N      -4.216971     -2.651248      5.092225
  H      -3.501086     -1.919698      5.192994
  H      -5.089982     -2.331545      5.526048
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5812.999395560387
  N      -2.983449     -3.629120      2.558281
  C      -2.579824     -4.521403      1.469686
  C      -2.254472     -5.885092      2.054187
  N      -3.303475     -6.244609      3.041364
  C      -4.553415     -6.711642      2.396303
  C      -5.705075     -6.513140      3.363518
  N      -5.581699     -5.191919      3.985778
  Mo     -3.827508     -4.334875      4.180473
  N      -2.635847     -5.229508      5.457152
  C      -1.946490     -6.461723      5.067147
  C      -2.805929     -7.202861      4.058712
  H      -1.786177     -7.120303      5.933227
  H      -0.947657     -6.247719      4.644896
  H      -3.679131     -7.629121      4.570613
  H      -2.252287     -8.027497      3.578190
  H      -6.653882     -6.596451      2.811559
  H      -5.717051     -7.304462      4.133589
  H      -4.716519     -6.097183      1.501290
  H      -4.462549     -7.764448      2.080526
  H      -1.697972     -4.138864      0.939848
  H      -3.388569     -4.587493      0.722534
  H      -1.303370     -5.819126      2.599001
  H      -2.160450     -6.665698      1.280536
  C       0.063220     -1.926835      3.338973
  N      -1.306796     -2.300724      3.698985
  C      -2.386889     -2.277911      2.672368
  C      -1.969610     -1.644896      1.337529
  C      -3.103097     -1.564910      0.341670
  C      -4.354023     -1.035588      0.694801
  C      -5.389006     -0.963313     -0.237614
  C      -5.190994     -1.413789     -1.544217
  C      -3.948644     -1.935401     -1.910520
  C      -2.917630     -2.011105     -0.972239
  C      -7.516017     -6.700660      6.325390
  N      -6.694724     -5.513494      6.131174
  C      -6.712674     -4.791263      4.867646
  C      -8.056017     -4.851752      4.140349
  C      -9.202023     -4.119193      4.808291
  C     -10.440653     -4.079742      4.147690
  C     -11.534412     -3.416885      4.703981
  C     -11.408652     -2.773668      5.936256
  C     -10.183348     -2.806799      6.602276
  C      -9.087843     -3.476204      6.044318
  C      -3.748616     -5.476154      8.330810
  N      -3.194071     -4.288417      7.689837
  C      -2.163058     -4.471388      6.705698
  C      -0.915317     -5.105970      7.328383
  C      -0.302567     -4.255005      8.414387
  C       0.049605     -4.834941      9.637672
  C       0.662510     -4.082268     10.640479
  C       0.935923     -2.731856     10.432149
  C       0.592355     -2.142520      9.213677
  C      -0.021751     -2.897619      8.216386
  H       0.524484     -2.545722      2.547145
  H       0.683326     -2.012808      4.241676
  H       0.103687     -0.876967      3.020206
  H      -1.300457     -3.241621      4.104553
  H      -3.199450     -1.647433      3.062497
  H      -1.115793     -2.172146      0.889729
  H      -1.610366     -0.630238      1.571846
  H      -4.527899     -0.666977      1.706747
  H      -6.353841     -0.545384      0.056461
  H      -5.999420     -1.352720     -2.273965
  H      -3.779059     -2.283345     -2.929948
  H      -1.947438     -2.420265     -1.266696
  H      -7.366320     -7.050940      7.353369
  H      -8.576885     -6.444121      6.222682
  H      -7.299842     -7.547454      5.646618
  H      -5.728179     -5.671331      6.409049
  H      -6.533349     -3.724168      5.082314
  H      -7.894055     -4.419449      3.139793
  H      -8.354874     -5.898650      3.974157
  H     -10.546111     -4.577205      3.181847
  H     -12.488749     -3.401311      4.174076
  H     -12.263558     -2.254018      6.374030
  H     -10.075637     -2.313213      7.567018
  H      -8.146799     -3.523661      6.594119
  H      -3.048090     -5.885944      9.068334
  H      -4.004052     -6.290295      7.621407
  H      -4.657471     -5.194594      8.875760
  H      -3.908443     -3.675777      7.324627
  H      -1.888377     -3.467493      6.351399
  H      -0.165019     -5.277419      6.539122
  H      -1.161094     -6.092428      7.744246
  H      -0.161300     -5.892344      9.808459
  H       0.926132     -4.553925     11.587980
  H       1.414551     -2.141492     11.213836
  H       0.805973     -1.088514      9.035236
  H      -0.277739     -2.417176      7.270198
  N      -4.188745     -2.670032      5.107826
  H      -3.463326     -1.952516      5.229554
  H      -5.064820     -2.337267      5.523129
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5813.000967489096
  N      -2.952637     -3.629421      2.575737
  C      -2.538483     -4.522069      1.490268
  C      -2.231507     -5.889893      2.076918
  N      -3.292003     -6.242200      3.055024
  C      -4.538837     -6.703059      2.397700
  C      -5.696221     -6.509329      3.358980
  N      -5.569959     -5.194999      3.996534
  Mo     -3.817449     -4.331585      4.189034
  N      -2.621202     -5.220244      5.463677
  C      -1.946012     -6.465391      5.089030
  C      -2.808261     -7.202752      4.078590
  H      -1.799163     -7.118851      5.963388
  H      -0.941608     -6.267167      4.672294
  H      -3.688286     -7.615323      4.589590
  H      -2.263035     -8.036357      3.604701
  H      -6.642472     -6.584971      2.800985
  H      -5.714707     -7.308216      4.121260
  H      -4.693688     -6.080420      1.506567
  H      -4.448404     -7.753991      2.074367
  H      -1.643622     -4.144140      0.977826
  H      -3.335075     -4.579827      0.729123
  H      -1.284412     -5.833036      2.629961
  H      -2.136941     -6.670245      1.302424
  C       0.073681     -1.856598      3.315611
  N      -1.278816     -2.272810      3.686152
  C      -2.375397     -2.268592      2.677096
  C      -1.992841     -1.636979      1.329358
  C      -3.143763     -1.582237      0.351133
  C      -4.388012     -1.049801      0.716575
  C      -5.439719     -1.003936     -0.201036
  C      -5.266075     -1.487020     -1.504902
  C      -4.030532     -2.011791     -1.883353
  C      -2.981654     -2.058829     -0.959534
  C      -7.552823     -6.725849      6.273979
  N      -6.725514     -5.540735      6.120168
  C      -6.708478     -4.794418      4.869969
  C      -8.039367     -4.813415      4.116267
  C      -9.185561     -4.081515      4.784309
  C     -10.408377     -3.997727      4.100450
  C     -11.500835     -3.337794      4.660321
  C     -11.389732     -2.743626      5.920143
  C     -10.180271     -2.819750      6.608465
  C      -9.085640     -3.484730      6.046160
  C      -3.740618     -5.530223      8.310767
  N      -3.182703     -4.322387      7.711829
  C      -2.155776     -4.479501      6.720078
  C      -0.887932     -5.111225      7.319863
  C      -0.280715     -4.260556      8.412555
  C       0.040792     -4.830725      9.650370
  C       0.638337     -4.070584     10.657956
  C       0.925013     -2.723089     10.440014
  C       0.611829     -2.144299      9.207517
  C       0.015484     -2.906932      8.204857
  H       0.544187     -2.455862      2.514160
  H       0.705550     -1.931799      4.210917
  H       0.081776     -0.804459      3.004411
  H      -1.250512     -3.208539      4.102573
  H      -3.190642     -1.649965      3.077653
  H      -1.141633     -2.157143      0.869476
  H      -1.643792     -0.614655      1.549602
  H      -4.542134     -0.654949      1.726419
  H      -6.398044     -0.581850      0.102153
  H      -6.087916     -1.447381     -2.223255
  H      -3.879399     -2.384897     -2.901020
  H      -2.017310     -2.471491     -1.263033
  H      -7.424238     -7.098015      7.298059
  H      -8.610613     -6.460685      6.156971
  H      -7.327124     -7.559848      5.579888
  H      -5.766176     -5.698832      6.422995
  H      -6.513099     -3.736616      5.114440
  H      -7.851737     -4.358468      3.130849
  H      -8.350806     -5.849925      3.915366
  H     -10.502189     -4.458390      3.114629
  H     -12.442633     -3.287691      4.112963
  H     -12.244096     -2.228358      6.361549
  H     -10.084640     -2.365225      7.595032
  H      -8.157005     -3.567768      6.613074
  H      -3.036174     -5.974289      9.037007
  H      -4.003929     -6.320889      7.569647
  H      -4.648642     -5.258649      8.863291
  H      -3.906557     -3.682099      7.374646
  H      -1.897539     -3.462653      6.387009
  H      -0.145801     -5.262460      6.519212
  H      -1.114537     -6.109781      7.726327
  H      -0.182219     -5.885011      9.827873
  H       0.878818     -4.533081     11.615795
  H       1.390587     -2.126895     11.224912
  H       0.836206     -1.093040      9.023765
  H      -0.216346     -2.437015      7.246077
  N      -4.173058     -2.666001      5.124090
  H      -3.438861     -1.960528      5.268679
  H      -5.053745     -2.316521      5.514113
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5813.002494423017
  N      -2.923849     -3.634318      2.592391
  C      -2.498956     -4.523497      1.508264
  C      -2.209951     -5.896349      2.091388
  N      -3.280496     -6.244483      3.059731
  C      -4.524918     -6.696082      2.391064
  C      -5.687272     -6.509799      3.347948
  N      -5.557489     -5.205324      4.003742
  Mo     -3.806987     -4.339005      4.195261
  N      -2.607095     -5.224108      5.463909
  C      -1.942422     -6.477317      5.097723
  C      -2.808106     -7.208772      4.085414
  H      -1.806798     -7.128624      5.975231
  H      -0.933934     -6.289844      4.686009
  H      -3.693317     -7.611704      4.595067
  H      -2.269704     -8.048053      3.613971
  H      -6.631012     -6.574881      2.784586
  H      -5.712285     -7.317906      4.099931
  H      -4.671583     -6.062682      1.506322
  H      -4.435360     -7.743654      2.056750
  H      -1.592145     -4.148772      1.014103
  H      -3.282851     -4.570988      0.733772
  H      -1.266597     -5.851804      2.651437
  H      -2.116317     -6.673432      1.313543
  C       0.082055     -1.802996      3.291630
  N      -1.252117     -2.258112      3.675061
  C      -2.363414     -2.266810      2.686879
  C      -2.011788     -1.629657      1.334610
  C      -3.176524     -1.602594      0.370434
  C      -4.433146     -1.102765      0.748140
  C      -5.501242     -1.089650     -0.155163
  C      -5.330185     -1.568768     -1.457282
  C      -4.081501     -2.058481     -1.848346
  C      -3.017676     -2.076899     -0.938245
  C      -7.597274     -6.757914      6.212289
  N      -6.754656     -5.577121      6.105935
  C      -6.699872     -4.804235      4.873284
  C      -8.020518     -4.775566      4.101786
  C      -9.157225     -4.034263      4.774988
  C     -10.367211     -3.898840      4.078139
  C     -11.448499     -3.228011      4.644569
  C     -11.339181     -2.675741      5.924508
  C     -10.142562     -2.803120      6.625639
  C      -9.058959     -3.477740      6.056334
  C      -3.727050     -5.631389      8.283147
  N      -3.191260     -4.393005      7.729439
  C      -2.162467     -4.497205      6.731236
  C      -0.870799     -5.098516      7.311103
  C      -0.278886     -4.238442      8.403245
  C       0.015173     -4.794388      9.653780
  C       0.591859     -4.023055     10.664917
  C       0.884301     -2.677888     10.437108
  C       0.599267     -2.112867      9.191328
  C       0.024434     -2.887295      8.184524
  H       0.557534     -2.380487      2.477556
  H       0.727089     -1.871975      4.177130
  H       0.059657     -0.748501      2.991712
  H      -1.201459     -3.188351      4.096214
  H      -3.181608     -1.661202      3.101087
  H      -1.154593     -2.132173      0.863729
  H      -1.683110     -0.599480      1.550686
  H      -4.584659     -0.711850      1.756942
  H      -6.470745     -0.695545      0.157996
  H      -6.164326     -1.553518     -2.164773
  H      -3.932278     -2.426719     -2.864861
  H      -2.043715     -2.463723     -1.250982
  H      -7.494895     -7.159212      7.230859
  H      -8.652102     -6.477369      6.079055
  H      -7.365981     -7.575621      5.500610
  H      -5.803897     -5.743706      6.434426
  H      -6.484806     -3.758510      5.149540
  H      -7.809353     -4.301222      3.130461
  H      -8.351654     -5.799992      3.871059
  H     -10.459380     -4.326764      3.076664
  H     -12.380367     -3.136586      4.087013
  H     -12.185133     -2.152971      6.370914
  H     -10.048935     -2.381837      7.628210
  H      -8.140922     -3.601932      6.631720
  H      -3.017631     -6.087483      8.994523
  H      -3.971343     -6.397830      7.511781
  H      -4.641656     -5.398123      8.843265
  H      -3.923657     -3.754868      7.416092
  H      -1.938363     -3.466510      6.420237
  H      -0.135199     -5.224076      6.500699
  H      -1.064742     -6.103509      7.713583
  H      -0.213293     -5.846716      9.837968
  H       0.811450     -4.474867     11.632870
  H       1.333541     -2.072665     11.224870
  H       0.829869     -1.063334      9.001736
  H      -0.184452     -2.430415      7.213612
  N      -4.157129     -2.677863      5.140282
  H      -3.415864     -1.986310      5.311226
  H      -5.041548     -2.314335      5.507145
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5813.003910684530
  N      -2.902446     -3.645020      2.603916
  C      -2.463096     -4.531342      1.524082
  C      -2.184984     -5.907286      2.105560
  N      -3.263239     -6.253875      3.065474
  C      -4.505090     -6.699683      2.387079
  C      -5.672067     -6.526081      3.340874
  N      -5.542173     -5.232064      4.015495
  Mo     -3.796675     -4.356426      4.202830
  N      -2.589408     -5.231904      5.466511
  C      -1.932581     -6.491464      5.107844
  C      -2.798580     -7.219491      4.093769
  H      -1.807640     -7.140702      5.987420
  H      -0.920452     -6.311416      4.702466
  H      -3.687674     -7.617264      4.601344
  H      -2.262446     -8.061690      3.624714
  H      -6.613928     -6.582801      2.773013
  H      -5.699864     -7.344027      4.082262
  H      -4.645788     -6.054727      1.509190
  H      -4.413690     -7.743360      2.041132
  H      -1.546879     -4.156376      1.045853
  H      -3.235044     -4.574668      0.737014
  H      -1.244196     -5.872882      2.671230
  H      -2.091685     -6.681353      1.324493
  C       0.085632     -1.750811      3.257595
  N      -1.230945     -2.243701      3.655145
  C      -2.356907     -2.269390      2.688699
  C      -2.039625     -1.631635      1.328614
  C      -3.221613     -1.617644      0.389586
  C      -4.463492     -1.105412      0.787566
  C      -5.543843     -1.096221     -0.092391
  C      -5.401914     -1.596072     -1.391494
  C      -4.170006     -2.101945     -1.802714
  C      -3.092520     -2.113989     -0.916026
  C      -7.622624     -6.810300      6.166791
  N      -6.770641     -5.628822      6.105287
  C      -6.685945     -4.835085      4.887635
  C      -7.997742     -4.767548      4.102497
  C      -9.125990     -4.004127      4.769182
  C     -10.318491     -3.814830      4.050833
  C     -11.387189     -3.108907      4.603607
  C     -11.283439     -2.576369      5.891916
  C     -10.105052     -2.760398      6.616415
  C      -9.033538     -3.468375      6.060172
  C      -3.715757     -5.731066      8.248942
  N      -3.202798     -4.467349      7.743322
  C      -2.169829     -4.519198      6.745566
  C      -0.858603     -5.085701      7.312407
  C      -0.281248     -4.214143      8.400511
  C      -0.020215     -4.752612      9.666032
  C       0.535830     -3.968388     10.679660
  C       0.840816     -2.626931     10.437615
  C       0.590176     -2.078554      9.175521
  C       0.034995     -2.866468      8.166101
  H       0.565445     -2.310358      2.432349
  H       0.746799     -1.809653      4.135025
  H       0.030694     -0.692825      2.965572
  H      -1.156102     -3.169342      4.079719
  H      -3.177507     -1.674974      3.117288
  H      -1.187314     -2.123786      0.839612
  H      -1.717672     -0.598420      1.535764
  H      -4.588335     -0.696769      1.793976
  H      -6.500154     -0.689022      0.235523
  H      -6.244604     -1.583261     -2.081185
  H      -4.044456     -2.486727     -2.817865
  H      -2.130252     -2.512253     -1.243573
  H      -7.538315     -7.239593      7.175843
  H      -8.674924     -6.521315      6.024249
  H      -7.385260     -7.609173      5.437716
  H      -5.829875     -5.807552      6.457016
  H      -6.455493     -3.800355      5.189770
  H      -7.762291     -4.283440      3.140381
  H      -8.347419     -5.781768      3.852131
  H     -10.405426     -4.223493      3.040509
  H     -12.304740     -2.971453      4.026824
  H     -12.119578     -2.024590      6.326584
  H     -10.016220     -2.354741      7.625880
  H      -8.130173     -3.634357      6.650098
  H      -3.001108     -6.191195      8.944476
  H      -3.939748     -6.471404      7.453187
  H      -4.639166     -5.538035      8.809554
  H      -3.945247     -3.844923      7.446192
  H      -1.976782     -3.477672      6.455504
  H      -0.128088     -5.186362      6.495792
  H      -1.023122     -6.093992      7.712798
  H      -0.259061     -5.802376      9.859690
  H       0.729920     -4.407843     11.660576
  H       1.274799     -2.011144     11.227721
  H       0.833158     -1.031918      8.976323
  H      -0.146595     -2.425352      7.181058
  N      -4.150013     -2.700053      5.155369
  H      -3.408932     -2.014538      5.351420
  H      -5.040721     -2.328969      5.498408
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5813.005218962132
  N      -2.874609     -3.644011      2.616156
  C      -2.418453     -4.527938      1.541801
  C      -2.158689     -5.908529      2.119210
  N      -3.249020     -6.249549      3.066832
  C      -4.487913     -6.682082      2.374446
  C      -5.660476     -6.518004      3.323371
  N      -5.527102     -5.237721      4.021632
  Mo     -3.784336     -4.358431      4.209867
  N      -2.575586     -5.234325      5.468895
  C      -1.934869     -6.504076      5.117017
  C      -2.801199     -7.221555      4.096615
  H      -1.827059     -7.153333      5.998469
  H      -0.916872     -6.338274      4.721175
  H      -3.697538     -7.610534      4.597840
  H      -2.270507     -8.068589      3.629889
  H      -6.599128     -6.559777      2.749234
  H      -5.696794     -7.347946      4.050620
  H      -4.618232     -6.023012      1.505696
  H      -4.398205     -7.720707      2.013919
  H      -1.491038     -4.155727      1.083811
  H      -3.174383     -4.564232      0.739227
  H      -1.222877     -5.888956      2.693163
  H      -2.066403     -6.678667      1.334228
  C       0.094869     -1.694487      3.221868
  N      -1.203553     -2.219506      3.636057
  C      -2.344311     -2.259996      2.692225
  C      -2.060455     -1.620422      1.325754
  C      -3.258231     -1.636491      0.405802
  C      -4.508353     -1.152507      0.819557
  C      -5.606386     -1.175985     -0.041108
  C      -5.473008     -1.677392     -1.336929
  C      -4.232203     -2.152988     -1.764198
  C      -3.137838     -2.134878     -0.896573
  C      -7.644849     -6.843970      6.111498
  N      -6.787098     -5.663486      6.096503
  C      -6.672623     -4.847388      4.896595
  C      -7.975084     -4.741714      4.099015
  C      -9.094969     -3.966280      4.765819
  C     -10.270921     -3.733319      4.034942
  C     -11.329485     -3.012515      4.587353
  C     -11.231951     -2.507449      5.887118
  C     -10.069946     -2.734255      6.623708
  C      -9.008769     -3.457553      6.068452
  C      -3.710537     -5.807595      8.220570
  N      -3.205399     -4.527798      7.761381
  C      -2.172510     -4.544980      6.762978
  C      -0.846760     -5.094866      7.318970
  C      -0.282065     -4.213781      8.405160
  C      -0.057628     -4.725484      9.687554
  C       0.477120     -3.922326     10.696265
  C       0.795837     -2.589633     10.431517
  C       0.581518     -2.068185      9.152648
  C       0.048124     -2.874789      8.148386
  H       0.572373     -2.233260      2.382254
  H       0.772143     -1.750987      4.085774
  H       0.013728     -0.635029      2.943706
  H      -1.105633     -3.140917      4.062053
  H      -3.167617     -1.677432      3.133241
  H      -1.204070     -2.094215      0.824884
  H      -1.758705     -0.579173      1.524957
  H      -4.624826     -0.743949      1.824002
  H      -6.570340     -0.792816      0.298949
  H      -6.329531     -1.689684     -2.012292
  H      -4.113811     -2.537343     -2.777281
  H      -2.168784     -2.510317     -1.235560
  H      -7.575816     -7.299490      7.107479
  H      -8.692302     -6.549268      5.962419
  H      -7.399772     -7.622835      5.365394
  H      -5.860561     -5.857374      6.472856
  H      -6.428112     -3.824800      5.225987
  H      -7.720335     -4.243233      3.149394
  H      -8.338625     -5.744992      3.825774
  H     -10.352868     -4.119286      3.015383
  H     -12.234060     -2.841444      4.001060
  H     -12.059945     -1.943760      6.321208
  H      -9.986050     -2.349966      7.641868
  H      -8.119119     -3.656923      6.666607
  H      -2.987697     -6.285190      8.896412
  H      -3.935209     -6.520340      7.402727
  H      -4.635764     -5.637125      8.786502
  H      -3.960015     -3.903566      7.482106
  H      -1.995384     -3.493717      6.496186
  H      -0.120963     -5.173016      6.496331
  H      -0.991357     -6.109471      7.714394
  H      -0.308145     -5.768063      9.897737
  H       0.643772     -4.340257     11.690670
  H       1.213106     -1.959075     11.217510
  H       0.835760     -1.028976      8.937450
  H      -0.106151     -2.457332      7.149507
  N      -4.142940     -2.706393      5.168840
  H      -3.402335     -2.030693      5.396625
  H      -5.041316     -2.323193      5.480318
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5813.006425008983
  N      -2.845031     -3.642950      2.624217
  C      -2.373676     -4.525896      1.556530
  C      -2.132641     -5.910339      2.131882
  N      -3.234971     -6.243426      3.067600
  C      -4.470944     -6.662938      2.361482
  C      -5.649327     -6.502302      3.303966
  N      -5.510963     -5.234100      4.022404
  Mo     -3.769980     -4.354004      4.213888
  N      -2.565423     -5.232847      5.472309
  C      -1.937527     -6.510870      5.127169
  C      -2.803686     -7.220562      4.099987
  H      -1.844742     -7.160478      6.011008
  H      -0.913390     -6.357303      4.741294
  H      -3.706783     -7.601442      4.594678
  H      -2.277358     -8.072216      3.636804
  H      -6.584196     -6.528498      2.723023
  H      -5.697309     -7.342325      4.018785
  H      -4.590485     -5.992736      1.499874
  H      -4.384283     -7.697735      1.989698
  H      -1.435746     -4.157661      1.117729
  H      -3.113803     -4.556017      0.739129
  H      -1.202306     -5.903707      2.714522
  H      -2.041353     -6.678373      1.344798
  C       0.110535     -1.648717      3.186483
  N      -1.172778     -2.196412      3.613871
  C      -2.326707     -2.252250      2.689239
  C      -2.073588     -1.619286      1.311929
  C      -3.287583     -1.662074      0.413405
  C      -4.533736     -1.179715      0.841168
  C      -5.646762     -1.227112      0.000418
  C      -5.532709     -1.751788     -1.289138
  C      -4.296454     -2.226626     -1.730146
  C      -3.187070     -2.184185     -0.882555
  C      -7.664940     -6.858701      6.055498
  N      -6.800134     -5.683303      6.080257
  C      -6.657227     -4.848018      4.898328
  C      -7.950738     -4.704069      4.091662
  C      -9.060603     -3.926414      4.768476
  C     -10.221295     -3.645486      4.030693
  C     -11.269935     -2.923579      4.595550
  C     -11.177219     -2.464998      5.914728
  C     -10.029795     -2.738635      6.657622
  C      -8.978768     -3.463074      6.090093
  C      -3.709468     -5.918534      8.182426
  N      -3.220626     -4.603488      7.782132
  C      -2.185756     -4.565354      6.780342
  C      -0.843358     -5.090775      7.322379
  C      -0.296544     -4.200351      8.411518
  C      -0.105167     -4.689634      9.708043
  C       0.408217     -3.868957     10.714639
  C       0.738500     -2.542697     10.432744
  C       0.557622     -2.044350      9.139593
  C       0.044665     -2.867622      8.138302
  H       0.585574     -2.173369      2.336456
  H       0.799765     -1.701135      4.040247
  H       0.009678     -0.589798      2.918527
  H      -1.055838     -3.113841      4.042574
  H      -3.150509     -1.677445      3.138045
  H      -1.219371     -2.085369      0.801110
  H      -1.783646     -0.571692      1.496245
  H      -4.633566     -0.752748      1.841140
  H      -6.607034     -0.844087      0.350323
  H      -6.400397     -1.781812     -1.949629
  H      -4.193647     -2.628384     -2.738804
  H      -2.221408     -2.558455     -1.231609
  H      -7.616476     -7.333579      7.044000
  H      -8.707938     -6.554886      5.893395
  H      -7.408876     -7.624600      5.299106
  H      -5.887277     -5.894075      6.479965
  H      -6.398906     -3.837400      5.252421
  H      -7.681613     -4.187100      3.157019
  H      -8.327196     -5.694508      3.792327
  H     -10.299783     -3.996022      2.997128
  H     -12.163000     -2.716668      4.004762
  H     -11.997257     -1.901858      6.359265
  H      -9.949974     -2.391697      7.691108
  H      -8.101683     -3.702095      6.694821
  H      -2.980342     -6.423189      8.837156
  H      -3.927124     -6.595882      7.326379
  H      -4.635852     -5.789386      8.758546
  H      -3.982215     -3.983075      7.514278
  H      -2.035089     -3.504173      6.538930
  H      -0.123197     -5.139472      6.490489
  H      -0.958974     -6.114047      7.708611
  H      -0.364488     -5.726949      9.930638
  H       0.549728     -4.268247     11.720026
  H       1.139778     -1.899028     11.216466
  H       0.822418     -1.011392      8.910668
  H      -0.083904     -2.470028      7.127486
  N      -4.137640     -2.703737      5.175291
  H      -3.399941     -2.037537      5.436190
  H      -5.043461     -2.309194      5.451856
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5813.007626749341
  N      -2.816008     -3.643264      2.637337
  C      -2.324226     -4.521833      1.575964
  C      -2.096777     -5.910407      2.148584
  N      -3.212397     -6.240877      3.070123
  C      -4.443263     -6.647642      2.347090
  C      -5.629761     -6.494312      3.281033
  N      -5.490486     -5.240100      4.023226
  Mo     -3.753159     -4.355296      4.220124
  N      -2.553495     -5.237254      5.482368
  C      -1.937066     -6.522839      5.142294
  C      -2.798434     -7.223922      4.104694
  H      -1.859639     -7.174444      6.026395
  H      -0.906410     -6.380096      4.769171
  H      -3.708915     -7.599750      4.589464
  H      -2.273319     -8.078262      3.644898
  H      -6.559573     -6.504257      2.691401
  H      -5.690336     -7.346409      3.980277
  H      -4.552536     -5.964841      1.493883
  H      -4.356515     -7.677686      1.962149
  H      -1.376106     -4.152804      1.158332
  H      -3.047133     -4.547640      0.742722
  H      -1.172969     -5.912810      2.741816
  H      -2.001912     -6.675415      1.359131
  C       0.121599     -1.601340      3.145955
  N      -1.144258     -2.173937      3.592592
  C      -2.314813     -2.244593      2.693048
  C      -2.098705     -1.613203      1.307190
  C      -3.334271     -1.679000      0.441447
  C      -4.572148     -1.199958      0.895926
  C      -5.708298     -1.273124      0.087380
  C      -5.626197     -1.821237     -1.196288
  C      -4.398261     -2.291814     -1.664058
  C      -3.265187     -2.222074     -0.848794
  C      -7.682178     -6.893798      5.991347
  N      -6.812417     -5.722790      6.058896
  C      -6.640666     -4.865336      4.899439
  C      -7.921999     -4.683832      4.080263
  C      -9.024265     -3.893493      4.754994
  C     -10.165934     -3.570142      4.004252
  C     -11.204799     -2.827223      4.561999
  C     -11.120495     -2.388215      5.886679
  C      -9.992094     -2.705114      6.642991
  C      -8.951652     -3.452608      6.083238
  C      -3.714398     -5.996850      8.162498
  N      -3.231693     -4.667709      7.805161
  C      -2.194833     -4.592837      6.802624
  C      -0.840089     -5.098487      7.335989
  C      -0.301849     -4.196405      8.418075
  C      -0.144302     -4.656748      9.729068
  C       0.356712     -3.817478     10.726237
  C       0.707466     -2.502350     10.420591
  C       0.559604     -2.032836      9.113111
  C       0.059456     -2.874682      8.121093
  H       0.589375     -2.108405      2.281543
  H       0.828584     -1.650153      3.984638
  H      -0.002532     -0.541099      2.890879
  H      -1.006165     -3.088809      4.020554
  H      -3.138512     -1.680821      3.154650
  H      -1.250751     -2.070282      0.779945
  H      -1.819071     -0.561331      1.478417
  H      -4.647645     -0.756648      1.891794
  H      -6.661884     -0.892828      0.457205
  H      -6.512597     -1.872356     -1.832148
  H      -4.320961     -2.711578     -2.668958
  H      -2.306449     -2.593514     -1.218212
  H      -7.657387     -7.389847      6.972441
  H      -8.721727     -6.580716      5.813169
  H      -7.411870     -7.646200      5.225389
  H      -5.912212     -5.947334      6.482823
  H      -6.373777     -3.867482      5.281431
  H      -7.632679     -4.157213      3.156926
  H      -8.314300     -5.661466      3.761174
  H     -10.237361     -3.903209      2.965700
  H     -12.082766     -2.587211      3.960058
  H     -11.931892     -1.806523      6.325495
  H      -9.918548     -2.373475      7.680217
  H      -8.090761     -3.724123      6.698134
  H      -2.978144     -6.520487      8.793820
  H      -3.938443     -6.646248      7.288050
  H      -4.638138     -5.889622      8.747451
  H      -4.004018     -4.050890      7.546340
  H      -2.061541     -3.525639      6.581086
  H      -0.125507     -5.130588      6.498509
  H      -0.934212     -6.123208      7.720157
  H      -0.419803     -5.685178      9.970568
  H       0.472679     -4.193496     11.743190
  H       1.099350     -1.844864     11.197097
  H       0.840807     -1.008781      8.865427
  H      -0.043917     -2.501644      7.098468
  N      -4.138455     -2.709638      5.181154
  H      -3.409154     -2.051118      5.479584
  H      -5.052234     -2.307491      5.415845
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5813.008826023589
  N      -2.784423     -3.644625      2.647202
  C      -2.275070     -4.519681      1.592303
  C      -2.062396     -5.911204      2.163908
  N      -3.191161     -6.236217      3.071467
  C      -4.417757     -6.625921      2.332117
  C      -5.611617     -6.474189      3.257434
  N      -5.467781     -5.234505      4.022753
  Mo     -3.732225     -4.351114      4.224141
  N      -2.544294     -5.242361      5.492570
  C      -1.940737     -6.535748      5.157024
  C      -2.797505     -7.225897      4.107817
  H      -1.879779     -7.189955      6.040469
  H      -0.903656     -6.405584      4.797241
  H      -3.716475     -7.595084      4.581655
  H      -2.274876     -8.083746      3.651450
  H      -6.536765     -6.464731      2.659869
  H      -5.687967     -7.337703      3.941114
  H      -4.515449     -5.932144      1.486056
  H      -4.334513     -7.651780      1.935710
  H      -1.317341     -4.151163      1.194321
  H      -2.981461     -4.540710      0.744613
  H      -1.145489     -5.921749      2.767613
  H      -1.964779     -6.674472      1.373384
  C       0.140752     -1.568395      3.091270
  N      -1.108230     -2.157782      3.561936
  C      -2.296973     -2.240655      2.690807
  C      -2.117070     -1.613801      1.296099
  C      -3.373273     -1.697977      0.463272
  C      -4.600976     -1.218628      0.945372
  C      -5.758326     -1.311716      0.170910
  C      -5.708211     -1.880270     -1.106054
  C      -4.490828     -2.350323     -1.601831
  C      -3.336165     -2.259847     -0.820601
  C      -7.688755     -6.924083      5.928005
  N      -6.815974     -5.758569      6.034441
  C      -6.620347     -4.874212      4.902179
  C      -7.889551     -4.654434      4.072601
  C      -8.988029     -3.860851      4.749936
  C     -10.110906     -3.499461      3.987872
  C     -11.145537     -2.749500      4.544402
  C     -11.075016     -2.340604      5.879791
  C      -9.965201     -2.695264      6.647377
  C      -8.929733     -3.451187      6.088733
  C      -3.728644     -6.069403      8.139635
  N      -3.250891     -4.729545      7.821440
  C      -2.209515     -4.619333      6.823594
  C      -0.846907     -5.106478      7.356241
  C      -0.316912     -4.191128      8.429968
  C      -0.196015     -4.619090      9.755817
  C       0.295328     -3.759967     10.741395
  C       0.672571     -2.458084     10.410066
  C       0.559780     -2.020838      9.087690
  C       0.068945     -2.882342      8.107507
  H       0.596252     -2.064353      2.213633
  H       0.866895     -1.611507      3.915360
  H      -0.002793     -0.507226      2.844650
  H      -0.951166     -3.069770      3.989085
  H      -3.116162     -1.683716      3.166577
  H      -1.276929     -2.067071      0.753635
  H      -1.844664     -0.558321      1.453822
  H      -4.653315     -0.760282      1.936424
  H      -6.703394     -0.930815      0.561751
  H      -6.611410     -1.946826     -1.715464
  H      -4.438623     -2.784968     -2.602442
  H      -2.385560     -2.629722     -1.212380
  H      -7.675395     -7.442811      6.894779
  H      -8.723635     -6.604775      5.748315
  H      -7.413547     -7.659665      5.148979
  H      -5.929362     -5.995775      6.477227
  H      -6.346873     -3.890552      5.314389
  H      -7.582047     -4.113736      3.163110
  H      -8.295365     -5.618071      3.727672
  H     -10.171356     -3.808449      2.940820
  H     -12.008849     -2.480532      3.932778
  H     -11.882351     -1.752235      6.318322
  H      -9.902144     -2.386954      7.692788
  H      -8.085527     -3.751406      6.712292
  H      -2.986569     -6.610889      8.746089
  H      -3.961089     -6.691653      7.249664
  H      -4.646724     -5.982484      8.735739
  H      -4.030077     -4.120656      7.564332
  H      -2.093573     -3.546041      6.621628
  H      -0.134432     -5.127040      6.517047
  H      -0.924383     -6.132514      7.740512
  H      -0.492091     -5.636817     10.018686
  H       0.383460     -4.110044     11.770674
  H       1.057684     -1.786291     11.178177
  H       0.861779     -1.007831      8.817879
  H      -0.008143     -2.535829      7.072960
  N      -4.133413     -2.704961      5.180211
  H      -3.413178     -2.053188      5.515522
  H      -5.053826     -2.293062      5.368085
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5813.009986746647
  N      -2.750327     -3.648275      2.656913
  C      -2.222598     -4.520834      1.609533
  C      -2.023835     -5.913965      2.182594
  N      -3.166561     -6.233135      3.073955
  C      -4.386988     -6.605235      2.316792
  C      -5.590150     -6.452274      3.229598
  N      -5.442899     -5.225910      4.015907
  Mo     -3.708775     -4.346494      4.225802
  N      -2.541001     -5.250131      5.505200
  C      -1.948333     -6.550411      5.175593
  C      -2.796858     -7.229391      4.112481
  H      -1.905204     -7.206928      6.058621
  H      -0.904608     -6.432092      4.831302
  H      -3.725890     -7.591051      4.572534
  H      -2.276069     -8.091022      3.661187
  H      -6.508668     -6.423869      2.622023
  H      -5.684564     -7.325220      3.899042
  H      -4.471118     -5.903113      1.475867
  H      -4.307464     -7.628115      1.911543
  H      -1.255979     -4.152245      1.232202
  H      -2.911611     -4.537775      0.747434
  H      -1.115119     -5.929661      2.798538
  H      -1.920643     -6.676978      1.392448
  C       0.165461     -1.549581      3.033445
  N      -1.068397     -2.149174      3.530300
  C      -2.276270     -2.240666      2.688667
  C      -2.133055     -1.617160      1.287462
  C      -3.410573     -1.714176      0.489210
  C      -4.625723     -1.234107      1.001967
  C      -5.805468     -1.344496      0.265530
  C      -5.791211     -1.931246     -1.003843
  C      -4.586944     -2.400912     -1.531081
  C      -3.409286     -2.292455     -0.787662
  C      -7.699160     -6.949662      5.857331
  N      -6.819512     -5.793698      5.999292
  C      -6.600131     -4.879962      4.896826
  C      -7.856971     -4.623442      4.059176
  C      -8.952062     -3.829773      4.742538
  C     -10.058350     -3.430584      3.974664
  C     -11.088754     -2.677057      4.534890
  C     -11.029678     -2.301972      5.880318
  C      -9.936820     -2.695069      6.653881
  C      -8.906277     -3.455716      6.091207
  C      -3.742034     -6.138316      8.121408
  N      -3.274413     -4.788329      7.836074
  C      -2.229600     -4.644370      6.843713
  C      -0.860129     -5.111665      7.376686
  C      -0.337094     -4.180559      8.439161
  C      -0.249271     -4.574607      9.777998
  C       0.234857     -3.695388     10.749494
  C       0.637574     -2.407559     10.392540
  C       0.556079     -2.003910      9.057108
  C       0.072250     -2.885401      8.091176
  H       0.603933     -2.037614      2.142441
  H       0.909685     -1.590996      3.841201
  H       0.009767     -0.488045      2.795854
  H      -0.895734     -3.059369      3.954972
  H      -3.088568     -1.688491      3.181036
  H      -1.303301     -2.070060      0.728626
  H      -1.864352     -0.559261      1.433816
  H      -4.653464     -0.762438      1.987519
  H      -6.739755     -0.962473      0.680406
  H      -6.712473     -2.011646     -1.583064
  H      -4.562337     -2.848753     -2.526826
  H      -2.469265     -2.660958     -1.205596
  H      -7.703350     -7.489121      6.813612
  H      -8.730117     -6.619031      5.670598
  H      -7.419360     -7.672086      5.067765
  H      -5.944054     -6.040422      6.458453
  H      -6.322100     -3.911410      5.340552
  H      -7.533195     -4.069364      3.163585
  H      -8.274908     -5.572931      3.689381
  H     -10.109486     -3.713094      2.919868
  H     -11.939155     -2.379217      3.918124
  H     -11.832969     -1.709998      6.322367
  H      -9.882813     -2.413778      7.707007
  H      -8.077170     -3.786634      6.719699
  H      -2.991425     -6.695790      8.699520
  H      -3.984421     -6.734910      7.217405
  H      -4.649976     -6.072809      8.735585
  H      -4.060551     -4.187981      7.579506
  H      -2.134566     -3.565428      6.661121
  H      -0.149350     -5.127012      6.536260
  H      -0.922622     -6.137312      7.765073
  H      -0.565118     -5.580640     10.062908
  H       0.297910     -4.018475     11.789645
  H       1.017796     -1.721557     11.150663
  H       0.877532     -1.002902      8.764382
  H       0.018679     -2.565565      7.046233
  N      -4.127394     -2.698498      5.173085
  H      -3.419878     -2.054885      5.547204
  H      -5.051875     -2.276801      5.308864
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5813.011094664085
  N      -2.713018     -3.651243      2.665099
  C      -2.168240     -4.522860      1.625586
  C      -1.984801     -5.916544      2.200959
  N      -3.141151     -6.228194      3.075809
  C      -4.355357     -6.581356      2.301101
  C      -5.568362     -6.424816      3.199735
  N      -5.416825     -5.211915      4.006094
  Mo     -3.682777     -4.339602      4.226341
  N      -2.539753     -5.258874      5.516482
  C      -1.957165     -6.565148      5.192761
  C      -2.796858     -7.231863      4.115366
  H      -1.932961     -7.223633      6.074964
  H      -0.907172     -6.457847      4.864160
  H      -3.736283     -7.585307      4.560616
  H      -2.278444     -8.097336      3.668698
  H      -6.478954     -6.376984      2.581453
  H      -5.682057     -7.305112      3.856202
  H      -4.423696     -5.872475      1.464330
  H      -4.281252     -7.601760      1.888305
  H      -1.193129     -4.155629      1.269357
  H      -2.839739     -4.534981      0.749856
  H      -1.084585     -5.937633      2.828931
  H      -1.875769     -6.679813      1.411725
  C       0.196020     -1.538659      2.969354
  N      -1.022598     -2.144284      3.494864
  C      -2.249611     -2.241914      2.684135
  C      -2.146010     -1.622235      1.277612
  C      -3.445932     -1.731185      0.517069
  C      -4.647387     -1.252190      1.062096
  C      -5.850136     -1.381057      0.366602
  C      -5.873395     -1.985267     -0.893785
  C      -4.683275     -2.452274     -1.454133
  C      -3.482437     -2.325805     -0.751255
  C      -7.709937     -6.968262      5.782038
  N      -6.820929     -5.825595      5.958805
  C      -6.579611     -4.880399      4.888992
  C      -7.824026     -4.588149      4.044665
  C      -8.917657     -3.798570      4.735771
  C     -10.007706     -3.362071      3.964964
  C     -11.036231     -2.612174      4.533472
  C     -10.991179     -2.278580      5.890677
  C      -9.914841     -2.708743      6.666911
  C      -8.886203     -3.465544      6.095346
  C      -3.758542     -6.199776      8.101225
  N      -3.299711     -4.840973      7.846429
  C      -2.250415     -4.667540      6.862372
  C      -0.875950     -5.117405      7.398866
  C      -0.359808     -4.169741      8.449525
  C      -0.306997     -4.527783      9.800646
  C       0.168906     -3.627753     10.757498
  C       0.598193     -2.355424     10.374582
  C       0.550658     -1.987678      9.026565
  C       0.074979     -2.889804      8.075610
  H       0.614231     -2.023632      2.066880
  H       0.958537     -1.578215      3.760477
  H       0.030956     -0.477145      2.737419
  H      -0.836457     -3.052413      3.916975
  H      -3.051580     -1.692505      3.195625
  H      -1.330130     -2.076015      0.699380
  H      -1.878722     -0.562262      1.412645
  H      -4.648515     -0.766849      2.040955
  H      -6.772894     -0.999204      0.806994
  H      -6.812947     -2.080318     -1.440301
  H      -4.687131     -2.912530     -2.444032
  H      -2.554212     -2.691838     -1.197157
  H      -7.729049     -7.529738      6.725132
  H      -8.736146     -6.623980      5.593142
  H      -7.431090     -7.675481      4.978900
  H      -5.956086     -6.081315      6.431700
  H      -6.296904     -3.929150      5.365654
  H      -7.484301     -4.018573      3.164869
  H      -8.250109     -5.523484      3.648161
  H     -10.047543     -3.612762      2.901334
  H     -11.874070     -2.285288      3.914307
  H     -11.792853     -1.689602      6.339504
  H      -9.872055     -2.459999      7.728986
  H      -8.070887     -3.825858      6.724652
  H      -2.997883     -6.773341      8.649829
  H      -4.014394     -6.771157      7.184525
  H      -4.654249     -6.153971      8.734448
  H      -4.091280     -4.247390      7.591218
  H      -2.174971     -3.583537      6.698906
  H      -0.165013     -5.133614      6.559066
  H      -0.929032     -6.140697      7.795186
  H      -0.643712     -5.520889     10.107399
  H       0.205057     -3.922108     11.807971
  H       0.972450     -1.654485     11.122310
  H       0.892342     -0.999955      8.710860
  H       0.047150     -2.598194      7.020996
  N      -4.114133     -2.688625      5.164657
  H      -3.419255     -2.054823      5.576584
  H      -5.039031     -2.254187      5.247828
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5813.012188003586
  N      -2.671875     -3.654022      2.674314
  C      -2.107282     -4.524916      1.644551
  C      -1.940126     -5.918873      2.222622
  N      -3.111219     -6.223158      3.078346
  C      -4.317306     -6.558388      2.284141
  C      -5.542288     -6.398480      3.165193
  N      -5.389116     -5.198981      3.991125
  Mo     -3.655725     -4.333466      4.227056
  N      -2.540996     -5.268768      5.528687
  C      -1.965587     -6.579490      5.211370
  C      -2.793549     -7.234658      4.118363
  H      -1.960965     -7.239798      6.092564
  H      -0.909508     -6.480645      4.899833
  H      -3.743499     -7.581084      4.546484
  H      -2.275816     -8.103024      3.676570
  H      -6.442683     -6.332294      2.533792
  H      -5.675734     -7.284765      3.809584
  H      -4.367594     -5.843705      1.450972
  H      -4.247553     -7.576647      1.864637
  H      -1.123269     -4.158685      1.312891
  H      -2.758729     -4.532137      0.753852
  H      -1.049906     -5.945053      2.864527
  H      -1.822471     -6.682693      1.434883
  C       0.228555     -1.527081      2.901841
  N      -0.973566     -2.138463      3.458062
  C      -2.219699     -2.243046      2.680104
  C      -2.162575     -1.628446      1.268952
  C      -3.488478     -1.753116      0.555147
  C      -4.673209     -1.276365      1.137225
  C      -5.900536     -1.425868      0.490046
  C      -5.966432     -2.049710     -0.758495
  C      -4.794070     -2.514235     -1.356260
  C      -3.568374     -2.367435     -0.701302
  C      -7.728309     -6.982489      5.691003
  N      -6.825965     -5.858473      5.907208
  C      -6.559244     -4.880747      4.874325
  C      -7.788550     -4.548136      4.022602
  C      -8.879932     -3.762820      4.721959
  C      -9.951443     -3.283619      3.950520
  C     -10.977163     -2.538328      4.529812
  C     -10.947745     -2.252503      5.898485
  C      -9.890137     -2.725095      6.675124
  C      -8.864168     -3.476996      6.092579
  C      -3.775332     -6.258519      8.081359
  N      -3.326162     -4.891071      7.857310
  C      -2.272974     -4.689642      6.881788
  C      -0.893853     -5.123539      7.421986
  C      -0.383884     -4.158162      8.459598
  C      -0.362657     -4.478561      9.821059
  C       0.105888     -3.556906     10.761059
  C       0.558830     -2.300826     10.351326
  C       0.542089     -1.970573      8.992754
  C       0.073970     -2.894085      8.058966
  H       0.625200     -2.011038      1.988801
  H       1.010016     -1.563985      3.674400
  H       0.053856     -0.466247      2.674572
  H      -0.773463     -3.044643      3.877830
  H      -3.010375     -1.696590      3.212298
  H      -1.364642     -2.082542      0.666226
  H      -1.896959     -0.565840      1.390223
  H      -4.642295     -0.774953      2.106919
  H      -6.809212     -1.044465      0.959425
  H      -6.925245     -2.161011     -1.266746
  H      -4.830516     -2.988990     -2.338148
  H      -2.654895     -2.731277     -1.178497
  H      -7.767093     -7.568020      6.619257
  H      -8.748105     -6.619292      5.498455
  H      -7.451239     -7.672810      4.872602
  H      -5.973744     -6.126163      6.395751
  H      -6.269703     -3.950004      5.385931
  H      -7.429444     -3.960607      3.162336
  H      -8.221727     -5.467054      3.595904
  H      -9.978632     -3.497590      2.878411
  H     -11.800837     -2.177998      3.910701
  H     -11.747504     -1.667664      6.355466
  H      -9.860103     -2.514026      7.745906
  H      -8.063467     -3.871785      6.720236
  H      -3.002916     -6.845245      8.597714
  H      -4.045700     -6.803818      7.153392
  H      -4.657797     -6.234912      8.733970
  H      -4.123134     -4.301381      7.607348
  H      -2.215940     -3.602014      6.735918
  H      -0.183275     -5.143706      6.582146
  H      -0.940272     -6.143688      7.828645
  H      -0.717945     -5.458214     10.149600
  H       0.118038     -3.821396     11.820074
  H       0.927508     -1.584044     11.086716
  H       0.901803     -0.996751      8.654010
  H       0.069800     -2.632006      6.996282
  N      -4.101338     -2.680590      5.155920
  H      -3.422838     -2.056089      5.605783
  H      -5.023965     -2.235862      5.187155
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5813.013287016602
  N      -2.630407     -3.654982      2.686646
  C      -2.046089     -4.524444      1.666451
  C      -1.894762     -5.919000      2.245950
  N      -3.080282     -6.217294      3.081840
  C      -4.277237     -6.535257      2.267333
  C      -5.514958     -6.372947      3.129606
  N      -5.362297     -5.187371      3.975168
  Mo     -3.629962     -4.328511      4.230903
  N      -2.544072     -5.280540      5.542030
  C      -1.973464     -6.594353      5.230038
  C      -2.788382     -7.237834      4.120468
  H      -1.988224     -7.257011      6.109156
  H      -0.912005     -6.501528      4.935494
  H      -3.748099     -7.579198      4.530353
  H      -2.270061     -8.107618      3.682112
  H      -6.403893     -6.289162      2.484082
  H      -5.667450     -7.264645      3.761965
  H      -4.308421     -5.814844      1.438264
  H      -4.210896     -7.551060      1.840893
  H      -1.053837     -4.158006      1.359828
  H      -2.677778     -4.526713      0.761407
  H      -1.014934     -5.950441      2.901836
  H      -1.767199     -6.682688      1.459519
  C       0.259760     -1.515158      2.829395
  N      -0.922845     -2.131481      3.420643
  C      -2.188164     -2.242749      2.678693
  C      -2.182458     -1.634609      1.263927
  C      -3.534188     -1.776924      0.602913
  C      -4.700177     -1.301645      1.222868
  C      -5.950933     -1.474669      0.627991
  C      -6.060184     -2.121788     -0.605522
  C      -4.907045     -2.583494     -1.241616
  C      -3.657584     -2.413090     -0.638616
  C      -7.753088     -6.993041      5.588022
  N      -6.834358     -5.893691      5.848823
  C      -6.540449     -4.882802      4.857978
  C      -7.751768     -4.506672      3.998104
  C      -8.842884     -3.727276      4.703918
  C      -9.892109     -3.202903      3.931491
  C     -10.916487     -2.463166      4.520243
  C     -10.908399     -2.228891      5.899186
  C      -9.873011     -2.746180      6.676643
  C      -8.847944     -3.491732      6.084666
  C      -3.794474     -6.308836      8.063254
  N      -3.350997     -4.934951      7.869487
  C      -2.294624     -4.710732      6.902392
  C      -0.911567     -5.131556      7.446700
  C      -0.404871     -4.147295      8.467950
  C      -0.414279     -4.427145      9.838509
  C       0.048933     -3.483529     10.759404
  C       0.526620     -2.246164     10.320964
  C       0.540349     -1.956265      8.952999
  C       0.077703     -2.901484      8.038571
  H       0.631210     -1.999894      1.906585
  H       1.062210     -1.548452      3.579723
  H       0.074392     -0.455875      2.605285
  H      -0.708242     -3.035090      3.838097
  H      -2.965104     -1.699138      3.233307
  H      -1.406038     -2.089197      0.633455
  H      -1.918854     -0.569691      1.369443
  H      -4.635077     -0.781334      2.180660
  H      -6.844330     -1.093650      1.126798
  H      -7.037492     -2.252170     -1.072729
  H      -4.976663     -3.075184     -2.213156
  H      -2.759840     -2.774460     -1.147167
  H      -7.814246     -7.605398      6.497881
  H      -8.764255     -6.606111      5.393453
  H      -7.479420     -7.662870      4.751388
  H      -5.997574     -6.177670      6.353664
  H      -6.242789     -3.976072      5.406392
  H      -7.369994     -3.899078      3.161876
  H      -8.188542     -5.407215      3.537163
  H      -9.902050     -3.376916      2.851792
  H     -11.723029     -2.066505      3.901120
  H     -11.707793     -1.648903      6.362719
  H      -9.860034     -2.575060      7.755013
  H      -8.063525     -3.921712      6.709540
  H      -3.008346     -6.909678      8.543712
  H      -4.085415     -6.826497      7.124917
  H      -4.662059     -6.305555      8.736295
  H      -4.151094     -4.345815      7.629489
  H      -2.252000     -3.621128      6.770193
  H      -0.201879     -5.161414      6.606722
  H      -0.955478     -6.145892      7.867809
  H      -0.789415     -5.391554     10.189504
  H       0.037411     -3.716216     11.826049
  H       0.891002     -1.512809     11.042002
  H       0.919164     -0.998090      8.590812
  H       0.097292     -2.671270      6.968697
  N      -4.088403     -2.675042      5.152646
  H      -3.427241     -2.059505      5.638453
  H      -5.006249     -2.219416      5.134509
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5813.014417601864
  N      -2.590167     -3.655800      2.700882
  C      -1.984320     -4.523669      1.691732
  C      -1.846870     -5.918996      2.272364
  N      -3.047165     -6.213848      3.086706
  C      -4.232769     -6.517588      2.249968
  C      -5.485057     -6.354388      3.090917
  N      -5.337317     -5.182031      3.954868
  Mo     -3.607446     -4.328017      4.236246
  N      -2.550748     -5.295091      5.557376
  C      -1.980923     -6.610351      5.250305
  C      -2.779846     -7.243591      4.122999
  H      -2.014497     -7.275993      6.126440
  H      -0.914649     -6.520138      4.973229
  H      -3.748528     -7.582729      4.512901
  H      -2.258223     -8.112942      3.687775
  H      -6.360629     -6.255474      2.429186
  H      -5.655694     -7.250825      3.711714
  H      -4.243820     -5.792037      1.425151
  H      -4.166908     -7.530966      1.817324
  H      -0.984947     -4.154635      1.410968
  H      -2.595951     -4.523009      0.772604
  H      -0.978463     -5.954174      2.943409
  H      -1.706521     -6.682353      1.487720
  C       0.288348     -1.503362      2.752645
  N      -0.872890     -2.122924      3.382341
  C      -2.157680     -2.241400      2.679039
  C      -2.206727     -1.640717      1.261954
  C      -3.583335     -1.800627      0.659004
  C      -4.727054     -1.321522      1.316437
  C      -5.999370     -1.517272      0.777591
  C      -6.153429     -2.191640     -0.436822
  C      -5.023152     -2.655974     -1.110842
  C      -3.751644     -2.462432     -0.563696
  C      -7.785323     -7.000047      5.473498
  N      -6.846876     -5.931790      5.781359
  C      -6.523720     -4.889400      4.835949
  C      -7.713884     -4.464368      3.968912
  C      -8.804046     -3.690906      4.681253
  C      -9.827589     -3.116530      3.910131
  C     -10.850054     -2.382477      4.508989
  C     -10.866404     -2.204696      5.896273
  C      -9.856195     -2.771263      6.672358
  C      -8.832504     -3.510131      6.070629
  C      -3.814672     -6.354809      8.051131
  N      -3.375181     -4.974983      7.884967
  C      -2.316948     -4.730765      6.924508
  C      -0.930305     -5.139969      7.472544
  C      -0.424950     -4.134817      8.474026
  C      -0.461748     -4.371741      9.851947
  C      -0.002168     -3.405747     10.751268
  C       0.498463     -2.188851     10.282643
  C       0.539570     -1.941540      8.907202
  C       0.080838     -2.908899      8.014396
  H       0.632423     -1.991908      1.821256
  H       1.113997     -1.530472      3.477678
  H       0.090356     -0.446034      2.529381
  H      -0.644275     -3.024649      3.797264
  H      -2.920244     -1.701105      3.256791
  H      -1.455399     -2.096937      0.602033
  H      -1.945008     -0.573769      1.349603
  H      -4.624971     -0.779577      2.258906
  H      -6.874870     -1.132759      1.305024
  H      -7.147575     -2.340211     -0.860689
  H      -5.127562     -3.167755     -2.068897
  H      -2.872207     -2.825461     -1.102198
  H      -7.871019     -7.640520      6.361750
  H      -8.785244     -6.584142      5.279997
  H      -7.517272     -7.646869      4.616659
  H      -6.027691     -6.236864      6.302069
  H      -6.215452     -4.010057      5.421620
  H      -7.306510     -3.835488      3.161172
  H      -8.153010     -5.343333      3.470386
  H      -9.817933     -3.246918      2.824409
  H     -11.637029     -1.945626      3.892124
  H     -11.665342     -1.630013      6.366494
  H      -9.862819     -2.643880      7.756875
  H      -8.066031     -3.978856      6.690645
  H      -3.016298     -6.964671      8.496607
  H      -4.124776     -6.846133      7.105891
  H      -4.667888     -6.373343      8.741482
  H      -4.177205     -4.381402      7.659659
  H      -2.285482     -3.640380      6.801087
  H      -0.222830     -5.183730      6.631156
  H      -0.973630     -6.146481      7.912179
  H      -0.855435     -5.319784     10.225634
  H      -0.034739     -3.605285     11.823919
  H       0.859809     -1.438136     10.986947
  H       0.936370     -1.000061      8.521845
  H       0.122213     -2.712376      6.938746
  N      -4.081081     -2.676640      5.153078
  H      -3.440175     -2.069943      5.674566
  H      -4.992097     -2.211078      5.087865
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5813.015493945691
  N      -2.549074     -3.654789      2.719248
  C      -1.921728     -4.519253      1.720277
  C      -1.796694     -5.916287      2.299276
  N      -3.011724     -6.210638      3.091277
  C      -4.183609     -6.502392      2.230138
  C      -5.451285     -6.340371      3.048351
  N      -5.312437     -5.181747      3.930698
  Mo     -3.587089     -4.330573      4.243598
  N      -2.555798     -5.311094      5.572705
  C      -1.984947     -6.626916      5.269143
  C      -2.766795     -7.250150      4.123647
  H      -2.036112     -7.296739      6.141005
  H      -0.914601     -6.537938      5.008904
  H      -3.743178     -7.589466      4.493231
  H      -2.240234     -8.117444      3.690376
  H      -6.312253     -6.227604      2.369551
  H      -5.639219     -7.242241      3.656013
  H      -4.174247     -5.770719      1.411136
  H      -4.114776     -7.512532      1.790614
  H      -0.916748     -4.146450      1.464157
  H      -2.513852     -4.515832      0.788349
  H      -0.940289     -5.954784      2.985479
  H      -1.642573     -6.678109      1.515862
  C       0.310496     -1.483664      2.673406
  N      -0.824541     -2.107172      3.344542
  C      -2.129365     -2.236572      2.683718
  C      -2.238824     -1.645712      1.265449
  C      -3.640389     -1.828396      0.730686
  C      -4.756471     -1.345160      1.431054
  C      -6.051555     -1.570873      0.961348
  C      -6.256693     -2.278110     -0.227153
  C      -5.155165     -2.745823     -0.944629
  C      -3.860602     -2.523478     -0.465805
  C      -7.824442     -7.003064      5.344723
  N      -6.865460     -5.971302      5.702832
  C      -6.507952     -4.900430      4.806432
  C      -7.671261     -4.420810      3.931069
  C      -8.762046     -3.652114      4.646235
  C      -9.753007     -3.023700      3.874785
  C     -10.774618     -2.292318      4.478733
  C     -10.823370     -2.171869      5.871066
  C      -9.844846     -2.791774      6.647610
  C      -8.821653     -3.527217      6.041236
  C      -3.837201     -6.387424      8.042013
  N      -3.394603     -5.006450      7.899661
  C      -2.334567     -4.750184      6.945953
  C      -0.945948     -5.151670      7.499855
  C      -0.439122     -4.125068      8.478355
  C      -0.502081     -4.316912      9.862199
  C      -0.043812     -3.328941     10.738111
  C       0.480726     -2.134947     10.238526
  C       0.547987     -1.932401      8.857099
  C       0.091028     -2.921628      7.987626
  H       0.625954     -1.975799      1.733896
  H       1.160530     -1.501293      3.369141
  H       0.096166     -0.429986      2.450804
  H      -0.579786     -3.005560      3.757678
  H      -2.878558     -1.702345      3.284273
  H      -1.515811     -2.103578      0.575723
  H      -1.982740     -0.576088      1.331222
  H      -4.611728     -0.778409      2.353219
  H      -6.905143     -1.183817      1.521382
  H      -7.268477     -2.449590     -0.598534
  H      -5.300482     -3.282869     -1.883777
  H      -3.004202     -2.890121     -1.036908
  H      -7.939859     -7.671262      6.209137
  H      -8.810136     -6.553865      5.151763
  H      -7.559886     -7.626093      4.468401
  H      -6.068150     -6.303291      6.240887
  H      -6.189167     -4.051683      5.430095
  H      -7.233782     -3.771445      3.155911
  H      -8.111335     -5.274634      3.391972
  H      -9.717485     -3.109348      2.785414
  H     -11.536490     -1.811877      3.862644
  H     -11.622612     -1.599747      6.344164
  H      -9.877038     -2.708443      7.735735
  H      -8.078264     -4.036596      6.657908
  H      -3.026830     -7.009588      8.451753
  H      -4.172839     -6.853041      7.091608
  H      -4.675975     -6.420760      8.749612
  H      -4.194139     -4.406796      7.691911
  H      -2.308073     -3.659637      6.825535
  H      -0.240421     -5.213995      6.658288
  H      -0.992705     -6.148087      7.961606
  H      -0.915195     -5.246988     10.258534
  H      -0.096605     -3.494006     11.815576
  H       0.840817     -1.366736     10.924278
  H       0.963644     -1.008938      8.449329
  H       0.153164     -2.760635      6.907317
  N      -4.077221     -2.683270      5.159590
  H      -3.456557     -2.085527      5.715122
  H      -4.979984     -2.207896      5.053454
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5813.016442048382
  N      -2.512836     -3.656573      2.737191
  C      -1.868481     -4.517185      1.745737
  C      -1.753233     -5.916901      2.320999
  N      -2.981032     -6.212547      3.093755
  C      -4.140310     -6.494575      2.210805
  C      -5.421094     -6.334305      3.009905
  N      -5.290552     -5.187901      3.907897
  Mo     -3.570344     -4.339129      4.249459
  N      -2.558045     -5.329423      5.585571
  C      -1.986598     -6.645720      5.283398
  C      -2.753796     -7.260148      4.122249
  H      -2.052077     -7.320407      6.150626
  H      -0.912717     -6.558200      5.037867
  H      -3.736228     -7.600374      4.474610
  H      -2.222358     -8.125178      3.690483
  H      -6.269549     -6.208984      2.316969
  H      -5.624609     -7.242068      3.604134
  H      -4.114380     -5.755903      1.398376
  H      -4.066726     -7.501241      1.764595
  H      -0.859666     -4.141642      1.506855
  H      -2.446153     -4.511998      0.804574
  H      -0.906935     -5.958599      3.019595
  H      -1.588712     -6.676495      1.537836
  C       0.322537     -1.460820      2.595476
  N      -0.784435     -2.089166      3.306726
  C      -2.108645     -2.232427      2.689979
  C      -2.272639     -1.649349      1.272542
  C      -3.692269     -1.853135      0.797262
  C      -4.781901     -1.359427      1.532001
  C      -6.093071     -1.610970      1.126385
  C      -6.342357     -2.355349     -0.031948
  C      -5.268400     -2.832118     -0.784932
  C      -3.956767     -2.583114     -0.370096
  C      -7.857927     -7.005272      5.229255
  N      -6.882889     -6.006295      5.630295
  C      -6.492487     -4.914635      4.777467
  C      -7.630149     -4.383863      3.898952
  C      -8.717459     -3.614916      4.618009
  C      -9.673601     -2.931661      3.848944
  C     -10.690340     -2.195989      4.456534
  C     -10.769080     -2.126585      5.850462
  C      -9.824107     -2.800501      6.624791
  C      -8.805772     -3.539823      6.014742
  C      -3.850894     -6.432690      8.032500
  N      -3.408878     -5.048432      7.912806
  C      -2.349227     -4.773336      6.963116
  C      -0.957397     -5.160424      7.521029
  C      -0.455474     -4.112286      8.479012
  C      -0.542630     -4.264893      9.866265
  C      -0.093543     -3.255013     10.722202
  C       0.444818     -2.077755     10.198490
  C       0.535718     -1.914086      8.813644
  C       0.088729     -2.925459      7.963950
  H       0.611112     -1.954674      1.647974
  H       1.196567     -1.466374      3.261386
  H       0.089365     -0.410319      2.374346
  H      -0.522724     -2.983797      3.717626
  H      -2.845692     -1.707028      3.312232
  H      -1.571896     -2.107447      0.560296
  H      -2.026093     -0.577119      1.319397
  H      -4.601132     -0.765440      2.431655
  H      -6.925593     -1.216169      1.711980
  H      -7.367121     -2.547276     -0.354758
  H      -5.449493     -3.396061     -1.702537
  H      -3.121761     -2.956793     -0.967789
  H      -7.998782     -7.696186      6.070721
  H      -8.830132     -6.528469      5.039103
  H      -7.594975     -7.607486      4.337754
  H      -6.108044     -6.366351      6.181842
  H      -6.164184     -4.094040      5.432944
  H      -7.166873     -3.720886      3.151496
  H      -8.075459     -5.212452      3.326321
  H      -9.614043     -2.976988      2.758396
  H     -11.425063     -1.671811      3.842414
  H     -11.564902     -1.551490      6.326385
  H      -9.879727     -2.756283      7.713849
  H      -8.088231     -4.089694      6.627766
  H      -3.035834     -7.060229      8.417253
  H      -4.198200     -6.877489      7.078434
  H      -4.680360     -6.484421      8.748969
  H      -4.207524     -4.439607      7.722350
  H      -2.332982     -3.682527      6.845337
  H      -0.253788     -5.234744      6.678604
  H      -0.999773     -6.147382      8.002465
  H      -0.967607     -5.181569     10.280288
  H      -0.164926     -3.390062     11.802394
  H       0.797398     -1.291841     10.868372
  H       0.961943     -1.003006      8.389075
  H       0.168703     -2.795129      6.880841
  N      -4.076820     -2.697385      5.167929
  H      -3.476623     -2.112934      5.758567
  H      -4.967785     -2.208648      5.024407
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5813.017313374517
  N      -2.477061     -3.658054      2.761692
  C      -1.819941     -4.514381      1.775110
  C      -1.711713     -5.916889      2.346018
  N      -2.951342     -6.215928      3.099983
  C      -4.096648     -6.491641      2.195714
  C      -5.389623     -6.333997      2.975807
  N      -5.268987     -5.197741      3.886355
  Mo     -3.555823     -4.348896      4.258072
  N      -2.558597     -5.346881      5.600969
  C      -1.987473     -6.663872      5.300101
  C      -2.740100     -7.270304      4.124857
  H      -2.066022     -7.343034      6.162895
  H      -0.910387     -6.578704      5.068595
  H      -3.727959     -7.611567      4.460989
  H      -2.203495     -8.133173      3.695213
  H      -6.226172     -6.198510      2.269785
  H      -5.607470     -7.247316      3.556875
  H      -4.056042     -5.746604      1.389656
  H      -4.015497     -7.495287      1.744389
  H      -0.808584     -4.137051      1.548624
  H      -2.387166     -4.508517      0.827132
  H      -0.875029     -5.960263      3.056147
  H      -1.537485     -6.674201      1.562938
  C       0.325401     -1.434087      2.513512
  N      -0.748263     -2.065954      3.269435
  C      -2.092306     -2.226650      2.702558
  C      -2.313043     -1.648993      1.288825
  C      -3.747447     -1.872894      0.872935
  C      -4.809104     -1.366229      1.640161
  C      -6.133315     -1.643226      1.302152
  C      -6.425128     -2.427229      0.179841
  C      -5.380608     -2.915131     -0.607235
  C      -4.054713     -2.638354     -0.260751
  C      -7.893742     -7.008067      5.108364
  N      -6.906313     -6.040370      5.553620
  C      -6.480158     -4.930866      4.744572
  C      -7.589391     -4.351030      3.860874
  C      -8.677095     -3.581661      4.578754
  C      -9.593287     -2.845923      3.809348
  C     -10.610029     -2.107781      4.414421
  C     -10.728344     -2.088282      5.806946
  C      -9.821819     -2.813168      6.581764
  C      -8.803802     -3.555094      5.973852
  C      -3.870662     -6.453547      8.029272
  N      -3.418185     -5.074147      7.924884
  C      -2.357350     -4.793867      6.979913
  C      -0.964567     -5.173857      7.544279
  C      -0.459853     -4.105673      8.477982
  C      -0.570300     -4.216308      9.867902
  C      -0.123387     -3.186520     10.700604
  C       0.435197     -2.030683     10.151123
  C       0.548871     -1.908827      8.763555
  C       0.104807     -2.940343      7.937045
  H       0.584768     -1.931032      1.558685
  H       1.224113     -1.424605      3.145703
  H       0.072147     -0.387829      2.292834
  H      -0.466163     -2.955052      3.679914
  H      -2.816052     -1.712218      3.348481
  H      -1.633030     -2.104099      0.555086
  H      -2.079376     -0.573974      1.319576
  H      -4.594389     -0.743107      2.512937
  H      -6.943558     -1.238360      1.911682
  H      -7.460889     -2.640659     -0.090680
  H      -5.596997     -3.508301     -1.498953
  H      -3.242560     -3.020854     -0.883983
  H      -8.063599     -7.719810      5.927087
  H      -8.853004     -6.506307      4.915779
  H      -7.625841     -7.591074      4.205490
  H      -6.156103     -6.429426      6.119817
  H      -6.147582     -4.137297      5.430476
  H      -7.098750     -3.676848      3.141926
  H      -8.038653     -5.153464      3.254647
  H      -9.502947     -2.852794      2.720035
  H     -11.313699     -1.543270      3.799677
  H     -11.524456     -1.512117      6.281681
  H      -9.908388     -2.807524      7.669657
  H      -8.117293     -4.143505      6.586576
  H      -3.052815     -7.096449      8.388949
  H      -4.240123     -6.879139      7.073062
  H      -4.689543     -6.508055      8.758223
  H      -4.210301     -4.457883      7.749200
  H      -2.344572     -3.703008      6.860396
  H      -0.261484     -5.267827      6.704297
  H      -1.010156     -6.149414      8.048241
  H      -1.011879     -5.115990     10.301276
  H      -0.212645     -3.289256     11.783111
  H       0.785904     -1.228867     10.802594
  H       0.990256     -1.013689      8.321000
  H       0.201971     -2.843269      6.851817
  N      -4.078216     -2.713224      5.180180
  H      -3.497712     -2.144027      5.804684
  H      -4.955853     -2.211696      5.005845
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5813.018072654763
  N      -2.446815     -3.661627      2.787838
  C      -1.785126     -4.513424      1.800978
  C      -1.680130     -5.918761      2.366638
  N      -2.927984     -6.223047      3.106451
  C      -4.062024     -6.495516      2.186503
  C      -5.364151     -6.340194      2.951785
  N      -5.250753     -5.211347      3.871076
  Mo     -3.544138     -4.362008      4.266161
  N      -2.556297     -5.364286      5.614528
  C      -1.986141     -6.681620      5.313995
  C      -2.727576     -7.281775      4.128555
  H      -2.074318     -7.364269      6.173223
  H      -0.906311     -6.598887      5.093985
  H      -3.719380     -7.623682      4.452824
  H      -2.186795     -8.143128      3.701044
  H      -6.191902     -6.196582      2.236612
  H      -5.593999     -7.257925      3.521534
  H      -4.011487     -5.745600      1.385642
  H      -3.973359     -7.496940      1.731955
  H      -0.772699     -4.135909      1.579654
  H      -2.347850     -4.506117      0.850165
  H      -0.850307     -5.963332      3.084638
  H      -1.499328     -6.672952      1.582302
  C       0.319960     -1.412228      2.435049
  N      -0.719692     -2.044951      3.233881
  C      -2.081045     -2.224300      2.717564
  C      -2.353026     -1.649481      1.309531
  C      -3.796784     -1.889276      0.938202
  C      -4.836517     -1.364826      1.724125
  C      -6.168218     -1.659496      1.438431
  C      -6.489624     -2.478869      0.350431
  C      -5.468397     -2.982793     -0.457086
  C      -4.134783     -2.687162     -0.163519
  C      -7.923759     -7.013294      4.998201
  N      -6.929603     -6.072386      5.486122
  C      -6.470609     -4.948402      4.717612
  C      -7.553519     -4.324280      3.831316
  C      -8.639154     -3.551979      4.548962
  C      -9.514695     -2.765323      3.781979
  C     -10.528675     -2.021148      4.384618
  C     -10.683883     -2.046021      5.773438
  C      -9.816844     -2.820466      6.546006
  C      -8.802084     -3.568914      5.939769
  C      -3.877602     -6.482790      8.028165
  N      -3.419602     -5.104682      7.937747
  C      -2.360736     -4.814405      6.992890
  C      -0.965339     -5.182188      7.559687
  C      -0.463881     -4.095793      8.474532
  C      -0.596852     -4.172722      9.865322
  C      -0.158527     -3.124867     10.680006
  C       0.413906     -1.984122     10.112616
  C       0.550084     -1.896175      8.724035
  C       0.114592     -2.945683      7.915603
  H       0.552174     -1.914593      1.475485
  H       1.239802     -1.387030      3.035727
  H       0.049636     -0.370816      2.212754
  H      -0.416053     -2.926048      3.645129
  H      -2.789554     -1.720639      3.387588
  H      -1.688218     -2.099662      0.559210
  H      -2.132188     -0.571619      1.330211
  H      -4.598879     -0.713929      2.570392
  H      -6.961292     -1.241106      2.061845
  H      -7.531482     -2.707984      0.121671
  H      -5.709747     -3.602174     -1.324013
  H      -3.340844     -3.081750     -0.802714
  H      -8.117793     -7.744711      5.793256
  H      -8.872890     -6.494115      4.802908
  H      -7.647640     -7.575920      4.085920
  H      -6.202485     -6.486858      6.062926
  H      -6.137546     -4.179606      5.430710
  H      -7.037508     -3.642634      3.137986
  H      -8.010119     -5.100014      3.195424
  H      -9.395544     -2.737832      2.695598
  H     -11.200338     -1.417624      3.770623
  H     -11.477456     -1.465453      6.247568
  H      -9.931880     -2.848727      7.630736
  H      -8.147376     -4.193594      6.550848
  H      -3.064620     -7.134726      8.375909
  H      -4.252566     -6.894449      7.069467
  H      -4.691399     -6.543779      8.761663
  H      -4.208047     -4.477401      7.777606
  H      -2.357958     -3.722998      6.874891
  H      -0.262240     -5.288852      6.721213
  H      -1.008043     -6.148779      8.081554
  H      -1.049909     -5.060006     10.312561
  H      -0.265241     -3.201151     11.763427
  H       0.757850     -1.167982     10.750138
  H       1.001994     -1.012505      8.268720
  H       0.228525     -2.875434      6.829605
  N      -4.078813     -2.733516      5.193918
  H      -3.514606     -2.181764      5.848648
  H      -4.941953     -2.217155      4.994999
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5813.018742016735
  N      -2.428992     -3.663498      2.818009
  C      -1.769671     -4.511912      1.827417
  C      -1.662485     -5.919263      2.387863
  N      -2.915432     -6.231927      3.116912
  C      -4.039343     -6.508116      2.186062
  C      -5.347473     -6.359678      2.941540
  N      -5.242589     -5.234461      3.864558
  Mo     -3.544279     -4.376444      4.276826
  N      -2.557261     -5.376359      5.630314
  C      -1.987231     -6.693657      5.329464
  C      -2.720075     -7.291603      4.138197
  H      -2.080495     -7.378325      6.186718
  H      -0.905417     -6.611758      5.117703
  H      -3.713986     -7.635244      4.454533
  H      -2.174660     -8.151526      3.713602
  H      -6.170476     -6.213103      2.221392
  H      -5.583054     -7.281222      3.502720
  H      -3.985503     -5.754713      1.388814
  H      -3.940085     -7.507923      1.730396
  H      -0.758296     -4.134687      1.602806
  H      -2.333521     -4.504974      0.877633
  H      -0.837599     -5.963482      3.111393
  H      -1.475945     -6.669825      1.601420
  C       0.308814     -1.400721      2.368374
  N      -0.703132     -2.025089      3.208054
  C      -2.078192     -2.221110      2.736880
  C      -2.382858     -1.646357      1.334005
  C      -3.828744     -1.885907      0.977036
  C      -4.855994     -1.320302      1.750539
  C      -6.190929     -1.610065      1.484286
  C      -6.526772     -2.466629      0.429656
  C      -5.518128     -3.010307     -0.367532
  C      -4.181650     -2.716772     -0.095179
  C      -7.946523     -7.031950      4.920837
  N      -6.953425     -6.105750      5.442571
  C      -6.471525     -4.974926      4.699914
  C      -7.537850     -4.323918      3.813123
  C      -8.619648     -3.546243      4.530476
  C      -9.460015     -2.719487      3.766660
  C     -10.468595     -1.966142      4.366412
  C     -10.653175     -2.022032      5.750614
  C      -9.821683     -2.836870      6.520192
  C      -8.812532     -3.594381      5.915889
  C      -3.880673     -6.490347      8.042592
  N      -3.413293     -5.117181      7.954974
  C      -2.357761     -4.827131      7.005215
  C      -0.960417     -5.189789      7.570839
  C      -0.456366     -4.091507      8.470725
  C      -0.605988     -4.144129      9.861685
  C      -0.171302     -3.084889     10.663434
  C       0.413703     -1.956151     10.084233
  C       0.566213     -1.892418      8.695518
  C       0.134999     -2.953686      7.899880
  H       0.517466     -1.915207      1.409004
  H       1.245840     -1.361361      2.941398
  H       0.028490     -0.363340      2.137873
  H      -0.379603     -2.897871      3.623274
  H      -2.772699     -1.725059      3.427441
  H      -1.723020     -2.092796      0.576811
  H      -2.167570     -0.567743      1.352485
  H      -4.607143     -0.640821      2.570758
  H      -6.974590     -1.159574      2.097329
  H      -7.571407     -2.696330      0.219311
  H      -5.771664     -3.657124     -1.210511
  H      -3.396974     -3.139977     -0.727741
  H      -8.155865     -7.777789      5.698064
  H      -8.890694     -6.506124      4.720035
  H      -7.657174     -7.578345      4.003796
  H      -6.243725     -6.540566      6.024875
  H      -6.143239     -4.221011      5.430655
  H      -7.006168     -3.639745      3.135899
  H      -8.002374     -5.080167      3.159042
  H      -9.318465     -2.667992      2.683889
  H     -11.111607     -1.331791      3.753101
  H     -11.441934     -1.434930      6.224206
  H      -9.959957     -2.890059      7.601222
  H      -8.187409     -4.249140      6.525950
  H      -3.072891     -7.154250      8.383712
  H      -4.264937     -6.895002      7.083510
  H      -4.689326     -6.545036      8.783844
  H      -4.195897     -4.482527      7.805323
  H      -2.358935     -3.735856      6.886389
  H      -0.258154     -5.309081      6.733506
  H      -1.003527     -6.148505      8.106959
  H      -1.069679     -5.021289     10.318293
  H      -0.290514     -3.142010     11.747051
  H       0.754434     -1.130738     10.711630
  H       1.027223     -1.017252      8.232453
  H       0.261014     -2.902846      6.813815
  N      -4.089478     -2.757034      5.211446
  H      -3.540643     -2.230301      5.897594
  H      -4.935921     -2.220415      4.993543
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5813.019282974347
  N      -2.398393     -3.667210      2.840414
  C      -1.741317     -4.516069      1.848548
  C      -1.633217     -5.922437      2.409721
  N      -2.892982     -6.238998      3.125314
  C      -4.005255     -6.517256      2.182016
  C      -5.321577     -6.369633      2.922200
  N      -5.225705     -5.246652      3.848877
  Mo     -3.533761     -4.384904      4.278967
  N      -2.558910     -5.383927      5.643843
  C      -1.988267     -6.701894      5.347424
  C      -2.708185     -7.298276      4.148336
  H      -2.091580     -7.387198      6.203329
  H      -0.903895     -6.622256      5.148343
  H      -3.705699     -7.641116      4.453702
  H      -2.158529     -8.158598      3.730091
  H      -6.136696     -6.219757      2.193803
  H      -5.566111     -7.292167      3.477540
  H      -3.944354     -5.763995      1.385294
  H      -3.898662     -7.516993      1.728142
  H      -0.730771     -4.138783      1.621739
  H      -2.304878     -4.511326      0.898992
  H      -0.815926     -5.964096      3.141662
  H      -1.436911     -6.671690      1.624024
  C       0.310362     -1.405502      2.283374
  N      -0.674202     -2.010357      3.167448
  C      -2.061632     -2.222977      2.744799
  C      -2.412952     -1.651883      1.351435
  C      -3.868707     -1.885776      1.042701
  C      -4.864118     -1.283490      1.827005
  C      -6.211052     -1.568435      1.614270
  C      -6.589219     -2.457967      0.604382
  C      -5.613220     -3.039699     -0.203736
  C      -4.265362     -2.749468      0.013949
  C      -7.962333     -7.042903      4.827837
  N      -6.972102     -6.132470      5.383661
  C      -6.468446     -4.991530      4.670399
  C      -7.516048     -4.318204      3.777658
  C      -8.599665     -3.537993      4.490647
  C      -9.408337     -2.678368      3.729292
  C     -10.418518     -1.923769      4.324546
  C     -10.637014     -2.011700      5.702478
  C      -9.838328     -2.859737      6.469565
  C      -8.827217     -3.618053      5.869308
  C      -3.894209     -6.491832      8.047988
  N      -3.416556     -5.120725      7.964481
  C      -2.359023     -4.832585      7.015467
  C      -0.962795     -5.193632      7.586354
  C      -0.455263     -4.084447      8.471840
  C      -0.622313     -4.108183      9.862214
  C      -0.184587     -3.038378     10.648211
  C       0.420763     -1.927716     10.054603
  C       0.590460     -1.892979      8.666451
  C       0.156314     -2.964638      7.886692
  H       0.493386     -1.942827      1.330847
  H       1.263009     -1.351016      2.829711
  H       0.023405     -0.374296      2.035968
  H      -0.332438     -2.871089      3.589361
  H      -2.736182     -1.730146      3.458114
  H      -1.778352     -2.100482      0.575987
  H      -2.193857     -0.574122      1.362216
  H      -4.582692     -0.579204      2.612530
  H      -6.969215     -1.088782      2.234769
  H      -7.642025     -2.685535      0.438509
  H      -5.900186     -3.712495     -1.013749
  H      -3.507217     -3.200406     -0.629729
  H      -8.186272     -7.804469      5.586359
  H      -8.902143     -6.509258      4.622444
  H      -7.660280     -7.571106      3.904324
  H      -6.275555     -6.583434      5.971523
  H      -6.149605     -4.252080      5.419992
  H      -6.967658     -3.631569      3.116420
  H      -7.981885     -5.058342      3.106411
  H      -9.241067     -2.602730      2.651549
  H     -11.035641     -1.264014      3.712165
  H     -11.426821     -1.424017      6.173282
  H     -10.003654     -2.938867      7.545631
  H      -8.228023     -4.297495      6.477615
  H      -3.094194     -7.163193      8.388777
  H      -4.280584     -6.891741      7.088831
  H      -4.701013     -6.543091      8.789479
  H      -4.195287     -4.480086      7.818450
  H      -2.362517     -3.740479      6.898445
  H      -0.258294     -5.327483      6.753322
  H      -1.012770     -6.145312      8.136189
  H      -1.101821     -4.970567     10.330561
  H      -0.316602     -3.072453     11.731641
  H       0.763824     -1.094343     10.670022
  H       1.067220     -1.032635      8.191767
  H       0.296312     -2.936903      6.801426
  N      -4.093189     -2.768140      5.210503
  H      -3.563580     -2.259098      5.926180
  H      -4.925663     -2.218954      4.969939
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5813.019853930383
  N      -2.383783     -3.669405      2.851701
  C      -1.736885     -4.520995      1.854508
  C      -1.625828     -5.925549      2.416594
  N      -2.887264     -6.244648      3.128221
  C      -3.996100     -6.528001      2.183639
  C      -5.314426     -6.382344      2.920631
  N      -5.222018     -5.259137      3.848082
  Mo     -3.532535     -4.389960      4.276111
  N      -2.560364     -5.383584      5.647944
  C      -1.988850     -6.702051      5.354578
  C      -2.704330     -7.300546      4.154762
  H      -2.095805     -7.386081      6.211067
  H      -0.903247     -6.623080      5.161111
  H      -3.702728     -7.642475      4.458027
  H      -2.153274     -8.162174      3.740916
  H      -6.128986     -6.232368      2.191707
  H      -5.559593     -7.304947      3.475097
  H      -3.936718     -5.776994      1.384891
  H      -3.885771     -7.528352      1.732141
  H      -0.728058     -4.145159      1.618146
  H      -2.305847     -4.517546      0.908796
  H      -0.811352     -5.965887      3.151396
  H      -1.424502     -6.673157      1.630447
  C       0.318012     -1.430802      2.223951
  N      -0.656266     -2.007093      3.139349
  C      -2.050877     -2.226376      2.745980
  C      -2.418963     -1.652451      1.359936
  C      -3.878796     -1.870014      1.059269
  C      -4.863192     -1.224225      1.822023
  C      -6.217154     -1.480628      1.608691
  C      -6.611380     -2.388185      0.623169
  C      -5.646192     -3.019038     -0.159832
  C      -4.292601     -2.755781      0.056926
  C      -7.955834     -7.067641      4.812169
  N      -6.976420     -6.151147      5.378179
  C      -6.472509     -5.008971      4.665396
  C      -7.521906     -4.341961      3.771009
  C      -8.599947     -3.553290      4.484396
  C      -9.394857     -2.677910      3.726287
  C     -10.396290     -1.913405      4.323321
  C     -10.620752     -2.007042      5.699922
  C      -9.838620     -2.872757      6.463345
  C      -8.836029     -3.640885      5.861212
  C      -3.885907     -6.499057      8.056685
  N      -3.414144     -5.124589      7.969340
  C      -2.357398     -4.831906      7.016657
  C      -0.960609     -5.187956      7.587486
  C      -0.460292     -4.077791      8.477130
  C      -0.639897     -4.098570      9.866109
  C      -0.208113     -3.027019     10.653970
  C       0.403303     -1.917526     10.063853
  C       0.585112     -1.885665      8.677203
  C       0.157282     -2.959217      7.895587
  H       0.481209     -1.992063      1.282923
  H       1.278132     -1.373908      2.754937
  H       0.039129     -0.403183      1.956186
  H      -0.305381     -2.858591      3.570056
  H      -2.709962     -1.732024      3.473332
  H      -1.793336     -2.102009      0.577443
  H      -2.189154     -0.575707      1.375325
  H      -4.568330     -0.502450      2.586508
  H      -6.967020     -0.967048      2.212188
  H      -7.668306     -2.594736      0.459588
  H      -5.944662     -3.708707     -0.950760
  H      -3.543349     -3.240415     -0.572498
  H      -8.172000     -7.836937      5.564562
  H      -8.900615     -6.543088      4.607639
  H      -7.645593     -7.584267      3.885116
  H      -6.276589     -6.603421      5.960679
  H      -6.161754     -4.267646      5.416307
  H      -6.975661     -3.661066      3.102430
  H      -7.992979     -5.084549      3.106945
  H      -9.223382     -2.597013      2.649926
  H     -11.000716     -1.240655      3.712608
  H     -11.402620     -1.410403      6.172452
  H     -10.009045     -2.957599      7.538020
  H      -8.249210     -4.332506      6.466968
  H      -3.085451     -7.166578      8.403598
  H      -4.267676     -6.904788      7.097831
  H      -4.691672     -6.549713      8.800079
  H      -4.197429     -4.489194      7.817746
  H      -2.366714     -3.739129      6.905402
  H      -0.253854     -5.317244      6.754859
  H      -1.008008     -6.140991      8.135801
  H      -1.124429     -4.959332     10.332357
  H      -0.348977     -3.058029     11.736388
  H       0.741356     -1.082884     10.681014
  H       1.066486     -1.026713      8.204236
  H       0.307263     -2.933970      6.811622
  N      -4.098364     -2.775278      5.204804
  H      -3.585040     -2.288152      5.946841
  H      -4.912817     -2.207565      4.944744
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5813.020394989174
  N      -2.361537     -3.671833      2.864677
  C      -1.722775     -4.527697      1.864391
  C      -1.607318     -5.928590      2.431301
  N      -2.872407     -6.250668      3.134106
  C      -3.972931     -6.542221      2.183347
  C      -5.298033     -6.396879      2.908208
  N      -5.216440     -5.271381      3.834199
  Mo     -3.531530     -4.394845      4.271568
  N      -2.572894     -5.384284      5.654548
  C      -1.991417     -6.699974      5.368345
  C      -2.694291     -7.303608      4.164266
  H      -2.103300     -7.383005      6.225010
  H      -0.904788     -6.615166      5.183598
  H      -3.693867     -7.648296      4.459909
  H      -2.137239     -8.164254      3.756629
  H      -6.106193     -6.250427      2.171794
  H      -5.544741     -7.317437      3.465056
  H      -3.909405     -5.797003      1.380108
  H      -3.857009     -7.544781      1.737881
  H      -0.716867     -4.150232      1.618818
  H      -2.297929     -4.528790      0.922595
  H      -0.798716     -5.962812      3.173005
  H      -1.393765     -6.676591      1.648595
  C       0.334366     -1.468009      2.155581
  N      -0.630493     -2.002668      3.110413
  C      -2.032543     -2.230079      2.747872
  C      -2.429811     -1.655749      1.372708
  C      -3.899433     -1.853226      1.107509
  C      -4.859327     -1.157301      1.858034
  C      -6.223295     -1.379957      1.663193
  C      -6.652066     -2.310946      0.714636
  C      -5.710369     -2.997489     -0.051306
  C      -4.347254     -2.764796      0.144254
  C      -7.952967     -7.086800      4.775217
  N      -6.981635     -6.169039      5.352426
  C      -6.477030     -5.024015      4.642774
  C      -7.523245     -4.361461      3.741102
  C      -8.599980     -3.569801      4.451998
  C      -9.380171     -2.676714      3.699049
  C     -10.378980     -1.912063      4.298985
  C     -10.616756     -2.022980      5.672277
  C      -9.851145     -2.907861      6.430090
  C      -8.851101     -3.676182      5.825785
  C      -3.891116     -6.479422      8.080302
  N      -3.422751     -5.104746      7.975164
  C      -2.364462     -4.822460      7.019593
  C      -0.970388     -5.182459      7.593667
  C      -0.465582     -4.071089      8.477796
  C      -0.647912     -4.083646      9.865748
  C      -0.208100     -3.013003     10.649397
  C       0.414653     -1.913113     10.054711
  C       0.599644     -1.889449      8.669194
  C       0.163095     -2.961811      7.891568
  H       0.476447     -2.067745      1.234611
  H       1.304669     -1.401132      2.667912
  H       0.059653     -0.447402      1.854438
  H      -0.272852     -2.845454      3.556452
  H      -2.674129     -1.732925      3.490131
  H      -1.829658     -2.111459      0.572756
  H      -2.183477     -0.581851      1.385470
  H      -4.534583     -0.415881      2.591935
  H      -6.954114     -0.826185      2.255051
  H      -7.716792     -2.492639      0.566952
  H      -6.034448     -3.708307     -0.813040
  H      -3.617147     -3.289871     -0.476121
  H      -8.161391     -7.866114      5.519232
  H      -8.901113     -6.566578      4.577216
  H      -7.639217     -7.588131      3.840512
  H      -6.276860     -6.622584      5.927790
  H      -6.171355     -4.282038      5.394878
  H      -6.976892     -3.682635      3.070144
  H      -7.991636     -5.109136      3.081305
  H      -9.198762     -2.582185      2.625551
  H     -10.971318     -1.224965      3.693040
  H     -11.396386     -1.425219      6.145834
  H     -10.032677     -3.007495      7.501748
  H      -8.275571     -4.383717      6.425423
  H      -3.085392     -7.139469      8.434075
  H      -4.274388     -6.897184      7.126388
  H      -4.694746     -6.522092      8.827659
  H      -4.207356     -4.474845      7.816212
  H      -2.368282     -3.730667      6.903636
  H      -0.263295     -5.321874      6.763096
  H      -1.025905     -6.130450      8.147693
  H      -1.141003     -4.937351     10.335161
  H      -0.350965     -3.037625     11.731242
  H       0.759287     -1.079385     10.668415
  H       1.090290     -1.038794      8.192308
  H       0.316656     -2.942726      6.808645
  N      -4.112594     -2.781986      5.190837
  H      -3.623846     -2.311862      5.958483
  H      -4.913328     -2.205824      4.910665
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5813.020868328904
  N      -2.340824     -3.679238      2.857327
  C      -1.712180     -4.540569      1.853730
  C      -1.600556     -5.939710      2.424262
  N      -2.866604     -6.256029      3.128207
  C      -3.969332     -6.547092      2.179838
  C      -5.295571     -6.395749      2.903725
  N      -5.213798     -5.270294      3.831714
  Mo     -3.524158     -4.396054      4.258434
  N      -2.572621     -5.382336      5.645798
  C      -1.987708     -6.698136      5.365784
  C      -2.689993     -7.306116      4.162607
  H      -2.101384     -7.378238      6.224469
  H      -0.901156     -6.612118      5.182000
  H      -3.689748     -7.649171      4.459687
  H      -2.133964     -8.168541      3.757258
  H      -6.101903     -6.248251      2.165707
  H      -5.542923     -7.314769      3.462750
  H      -3.903686     -5.806284      1.372591
  H      -3.858146     -7.551352      1.737031
  H      -0.706819     -4.166575      1.601362
  H      -2.292970     -4.540936      0.915502
  H      -0.792852     -5.973554      3.166892
  H      -1.385281     -6.689706      1.644131
  C       0.358177     -1.518304      2.097876
  N      -0.602710     -2.012452      3.079177
  C      -2.008755     -2.239914      2.733212
  C      -2.423656     -1.663474      1.364890
  C      -3.900178     -1.842921      1.125374
  C      -4.843711     -1.117666      1.870213
  C      -6.214368     -1.309624      1.679025
  C      -6.665877     -2.240884      0.741570
  C      -5.739241     -2.963828     -0.011482
  C      -4.369743     -2.761500      0.179646
  C      -7.934634     -7.096710      4.791748
  N      -6.969022     -6.169067      5.363514
  C      -6.474746     -5.026361      4.642536
  C      -7.528602     -4.376586      3.739443
  C      -8.602557     -3.582988      4.452264
  C      -9.382852     -2.686797      3.703316
  C     -10.376141     -1.919923      4.309428
  C     -10.609227     -2.031767      5.683941
  C      -9.845142     -2.921807      6.437656
  C      -8.850719     -3.692429      5.827789
  C      -3.873728     -6.491227      8.077168
  N      -3.429439     -5.108070      7.963923
  C      -2.370627     -4.816318      7.010803
  C      -0.975510     -5.164592      7.588260
  C      -0.488328     -4.056537      8.486076
  C      -0.679772     -4.081306      9.871949
  C      -0.254127     -3.012916     10.667109
  C       0.363686     -1.903708     10.084685
  C       0.557846     -1.867633      8.701289
  C       0.134862     -2.937658      7.911991
  H       0.478329     -2.146066      1.194838
  H       1.333721     -1.454160      2.597385
  H       0.095064     -0.503953      1.770601
  H      -0.246802     -2.846467      3.540503
  H      -2.636620     -1.738306      3.483088
  H      -1.845758     -2.123259      0.550730
  H      -2.162905     -0.592905      1.376153
  H      -4.499212     -0.375214      2.593541
  H      -6.932220     -0.730242      2.262676
  H      -7.735427     -2.393071      0.591869
  H      -6.080096     -3.679393     -0.761004
  H      -3.652142     -3.312624     -0.433695
  H      -8.127271     -7.880743      5.535571
  H      -8.889727     -6.584315      4.605721
  H      -7.626247     -7.590558      3.850983
  H      -6.250733     -6.616593      5.925876
  H      -6.167240     -4.278981      5.387790
  H      -6.991111     -3.701001      3.057638
  H      -7.996031     -5.136512      3.092503
  H      -9.204888     -2.590363      2.629254
  H     -10.968293     -1.229052      3.707227
  H     -11.384149     -1.430469      6.161078
  H     -10.023171     -3.022721      7.510242
  H      -8.274438     -4.403876      6.422051
  H      -3.055032     -7.131085      8.439887
  H      -4.246063     -6.922850      7.125058
  H      -4.679835     -6.542962      8.820920
  H      -4.225499     -4.496032      7.789703
  H      -2.381698     -3.724528      6.895784
  H      -0.265646     -5.286352      6.757024
  H      -1.021141     -6.119587      8.131347
  H      -1.169135     -4.942525     10.331336
  H      -0.404343     -3.046870     11.747403
  H       0.697487     -1.071891     10.707584
  H       1.045276     -1.010331      8.232694
  H       0.295333     -2.908269      6.830455
  N      -4.110302     -2.777615      5.166113
  H      -3.638058     -2.313064      5.948177
  H      -4.896979     -2.192307      4.864131
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5813.021296941817
  N      -2.317056     -3.685458      2.858305
  C      -1.695347     -4.548904      1.851837
  C      -1.588069     -5.947420      2.423799
  N      -2.855738     -6.260448      3.126000
  C      -3.957467     -6.551854      2.176595
  C      -5.286338     -6.396205      2.895326
  N      -5.209099     -5.270475      3.823758
  Mo     -3.518084     -4.396985      4.249852
  N      -2.577519     -5.384115      5.642087
  C      -1.984047     -6.696938      5.366903
  C      -2.680755     -7.309439      4.162158
  H      -2.096806     -7.376261      6.225948
  H      -0.897804     -6.604862      5.184649
  H      -3.680539     -7.654955      4.456605
  H      -2.121475     -8.170604      3.758787
  H      -6.088158     -6.248748      2.152376
  H      -5.535590     -7.314830      3.454407
  H      -3.887609     -5.814994      1.365839
  H      -3.848225     -7.558097      1.737321
  H      -0.690247     -4.178314      1.595633
  H      -2.280441     -4.547785      0.916154
  H      -0.782260     -5.978794      3.168645
  H      -1.370383     -6.700318      1.647394
  C       0.376954     -1.572981      2.031030
  N      -0.572616     -2.017452      3.048242
  C      -1.984899     -2.246614      2.726919
  C      -2.424749     -1.668897      1.366452
  C      -3.908899     -1.833569      1.161157
  C      -4.829079     -1.072401      1.900368
  C      -6.205523     -1.235488      1.723070
  C      -6.685963     -2.172183      0.804501
  C      -5.782066     -2.937784      0.064371
  C      -4.406630     -2.765438      0.241604
  C      -7.919270     -7.107356      4.787712
  N      -6.957230     -6.174330      5.357937
  C      -6.470321     -5.030699      4.633665
  C      -7.527791     -4.387578      3.729182
  C      -8.603413     -3.595481      4.441208
  C      -9.377790     -2.691828      3.694955
  C     -10.371394     -1.925983      4.302424
  C     -10.610352     -2.046191      5.675222
  C      -9.851319     -2.943330      6.426430
  C      -8.857174     -3.712994      5.815323
  C      -3.868953     -6.489390      8.087043
  N      -3.441268     -5.102471      7.957614
  C      -2.382233     -4.810271      7.006529
  C      -0.986714     -5.151151      7.587704
  C      -0.505921     -4.044309      8.488935
  C      -0.699782     -4.075934      9.874078
  C      -0.279334     -3.010041     10.674727
  C       0.336174     -1.896513     10.098090
  C       0.532912     -1.853396      8.715451
  C       0.114409     -2.920945      7.920402
  H       0.471628     -2.235747      1.149381
  H       1.362948     -1.503859      2.509624
  H       0.118845     -0.568126      1.671572
  H      -0.217437     -2.842528      3.529101
  H      -2.598623     -1.742900      3.486560
  H      -1.871665     -2.134630      0.537812
  H      -2.154645     -0.600629      1.370243
  H      -4.460113     -0.323336      2.605831
  H      -6.905524     -0.625145      2.297847
  H      -7.760217     -2.294037      0.658069
  H      -6.145971     -3.661671     -0.666300
  H      -3.706695     -3.347253     -0.364356
  H      -8.098118     -7.898509      5.526897
  H      -8.880036     -6.601331      4.615968
  H      -7.616711     -7.590956      3.840164
  H      -6.228472     -6.619697      5.908230
  H      -6.161578     -4.280921      5.375888
  H      -6.995529     -3.712623      3.042975
  H      -7.991994     -5.155880      3.088974
  H      -9.194886     -2.588260      2.622337
  H     -10.959919     -1.229347      3.702699
  H     -11.385510     -1.445230      6.152788
  H     -10.033461     -3.050177      7.497864
  H      -8.283496     -4.429540      6.405531
  H      -3.040920     -7.111249      8.458633
  H      -4.235980     -6.937474      7.141121
  H      -4.676365     -6.542882      8.828538
  H      -4.244617     -4.502255      7.770219
  H      -2.395415     -3.719148      6.884220
  H      -0.275851     -5.267446      6.757158
  H      -1.027181     -6.108040      8.126610
  H      -1.187345     -4.940921     10.328555
  H      -0.432347     -3.049754     11.754459
  H       0.666330     -1.066820     10.725450
  H       1.018759     -0.993074      8.250611
  H       0.276637     -2.885247      6.839295
  N      -4.115768     -2.774463      5.142891
  H      -3.668154     -2.313954      5.941019
  H      -4.891339     -2.188027      4.818228
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5813.021699286468
  N      -2.292225     -3.698574      2.853196
  C      -1.677506     -4.565561      1.845419
  C      -1.579807     -5.965490      2.417463
  N      -2.849255     -6.270739      3.120050
  C      -3.952134     -6.558990      2.170520
  C      -5.282016     -6.397388      2.886662
  N      -5.205742     -5.270977      3.814911
  Mo     -3.510902     -4.402127      4.236647
  N      -2.577593     -5.387867      5.632404
  C      -1.981647     -6.700686      5.363075
  C      -2.676986     -7.317880      4.159186
  H      -2.092902     -7.377107      6.224698
  H      -0.895808     -6.607133      5.179846
  H      -3.677180     -7.662378      4.453402
  H      -2.117649     -8.179964      3.758168
  H      -6.080513     -6.248772      2.140275
  H      -5.534612     -7.316106      3.444102
  H      -3.877174     -5.824011      1.358445
  H      -3.846874     -7.566596      1.733113
  H      -0.670324     -4.203374      1.588064
  H      -2.264316     -4.560904      0.910441
  H      -0.774271     -5.998521      3.162656
  H      -1.366546     -6.722428      1.643815
  C       0.397717     -1.630263      1.972633
  N      -0.541974     -2.026889      3.018625
  C      -1.958105     -2.258266      2.717508
  C      -2.417213     -1.677479      1.363755
  C      -3.905625     -1.823631      1.187243
  C      -4.798785     -1.033286      1.927558
  C      -6.179837     -1.168261      1.767833
  C      -6.691912     -2.102857      0.863217
  C      -5.814033     -2.901490      0.126766
  C      -4.433078     -2.758551      0.287097
  C      -7.903256     -7.112293      4.797761
  N      -6.942786     -6.171508      5.360900
  C      -6.462710     -5.030256      4.626697
  C      -7.527838     -4.394733      3.725550
  C      -8.602856     -3.604938      4.441449
  C      -9.375950     -2.696810      3.700019
  C     -10.369442     -1.933280      4.311028
  C     -10.607967     -2.059807      5.683032
  C      -9.848923     -2.961065      6.429939
  C      -8.856192     -3.729279      5.814923
  C      -3.853277     -6.499342      8.086082
  N      -3.451171     -5.106664      7.943110
  C      -2.393434     -4.806595      6.995012
  C      -0.993672     -5.128723      7.576692
  C      -0.530036     -4.022884      8.487172
  C      -0.729961     -4.068224      9.871180
  C      -0.327091     -3.003814     10.682183
  C       0.276978     -1.877955     10.117490
  C       0.479836     -1.821242      8.736153
  C       0.078516     -2.887418      7.930662
  H       0.473856     -2.324077      1.110782
  H       1.392831     -1.554036      2.433587
  H       0.142461     -0.635389      1.583090
  H      -0.190743     -2.840764      3.521788
  H      -2.560777     -1.754618      3.485551
  H      -1.886106     -2.148307      0.524591
  H      -2.139816     -0.612546      1.360399
  H      -4.405059     -0.285961      2.620935
  H      -6.860023     -0.534665      2.340887
  H      -7.771345     -2.196235      0.723172
  H      -6.204303     -3.627189     -0.588726
  H      -3.752964     -3.365169     -0.316060
  H      -8.069015     -7.907074      5.536331
  H      -8.870190     -6.613466      4.638068
  H      -7.606075     -7.591797      3.846807
  H      -6.203530     -6.616276      5.898979
  H      -6.151247     -4.275719      5.363114
  H      -7.003543     -3.720418      3.033242
  H      -7.992250     -5.169669      3.092996
  H      -9.193245     -2.588139      2.628132
  H     -10.958400     -1.234051      3.714745
  H     -11.382827     -1.460807      6.163612
  H     -10.030598     -3.072573      7.500937
  H      -8.283293     -4.450443      6.401183
  H      -3.014080     -7.100814      8.466710
  H      -4.210884     -6.965001      7.144611
  H      -4.663559     -6.559503      8.824614
  H      -4.264846     -4.525577      7.739852
  H      -2.416676     -3.716623      6.863941
  H      -0.281560     -5.227148      6.744793
  H      -1.016893     -6.091361      8.106330
  H      -1.208483     -4.943228     10.315876
  H      -0.485424     -3.054670     11.760674
  H       0.593722     -1.049427     10.753063
  H       0.957171     -0.951239      8.280647
  H       0.245280     -2.841035      6.850545
  N      -4.116509     -2.773092      5.113530
  H      -3.689705     -2.310436      5.922244
  H      -4.879314     -2.182977      4.764032
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5813.022079688759
  N      -2.269501     -3.706226      2.850927
  C      -1.662705     -4.574144      1.840329
  C      -1.576183     -5.976544      2.409788
  N      -2.846292     -6.274375      3.113853
  C      -3.950513     -6.558455      2.164467
  C      -5.280254     -6.392381      2.879021
  N      -5.204566     -5.264077      3.804134
  Mo     -3.506557     -4.399402      4.224914
  N      -2.581957     -5.388891      5.622590
  C      -1.983045     -6.700330      5.357420
  C      -2.676240     -7.320925      4.154057
  H      -2.090404     -7.374336      6.220815
  H      -0.897603     -6.603625      5.172380
  H      -3.676814     -7.665926      4.446684
  H      -2.115474     -8.182761      3.754650
  H      -6.077132     -6.244521      2.130082
  H      -5.534965     -7.311213      3.435660
  H      -3.870662     -5.824732      1.351598
  H      -3.849312     -7.567508      1.728895
  H      -0.651552     -4.222625      1.584012
  H      -2.250108     -4.561780      0.905238
  H      -0.769447     -6.013090      3.153591
  H      -1.370780     -6.736655      1.637590
  C       0.419337     -1.697504      1.916887
  N      -0.508628     -2.036574      2.992946
  C      -1.928617     -2.265685      2.713064
  C      -2.402564     -1.680968      1.366609
  C      -3.895385     -1.817060      1.208960
  C      -4.769513     -1.007462      1.951754
  C      -6.153071     -1.120119      1.802187
  C      -6.686948     -2.047440      0.901785
  C      -5.828504     -2.869530      0.167666
  C      -4.444467     -2.752659      0.321149
  C      -7.883908     -7.116541      4.806480
  N      -6.924213     -6.169469      5.360831
  C      -6.455653     -5.026173      4.620458
  C      -7.532059     -4.398113      3.727062
  C      -8.609901     -3.616472      4.448761
  C      -9.385415     -2.706662      3.712719
  C     -10.383460     -1.950540      4.326375
  C     -10.622567     -2.086281      5.696797
  C      -9.859211     -2.987900      6.439129
  C      -8.862673     -3.748760      5.820769
  C      -3.844869     -6.497248      8.092210
  N      -3.463601     -5.101292      7.930452
  C      -2.407744     -4.798874      6.984352
  C      -1.004220     -5.107194      7.566205
  C      -0.549818     -4.004039      8.484079
  C      -0.753008     -4.063302      9.868004
  C      -0.360910     -3.003411     10.689479
  C       0.235743     -1.867494     10.136649
  C       0.442007     -1.796937      8.755725
  C       0.051420     -2.858901      7.939622
  H       0.472532     -2.423152      1.079117
  H       1.422919     -1.618028      2.356393
  H       0.171376     -0.715303      1.494108
  H      -0.164498     -2.837444      3.522951
  H      -2.518950     -1.762595      3.490547
  H      -1.884795     -2.156718      0.521464
  H      -2.124100     -0.616161      1.357633
  H      -4.358229     -0.261478      2.637799
  H      -6.819124     -0.469208      2.372982
  H      -7.767124     -2.112299      0.758842
  H      -6.237834     -3.590644     -0.541682
  H      -3.777524     -3.375742     -0.280386
  H      -8.034372     -7.915252      5.544006
  H      -8.857467     -6.626344      4.660968
  H      -7.594036     -7.591048      3.851172
  H      -6.174188     -6.611900      5.885551
  H      -6.144456     -4.268628      5.353918
  H      -7.017204     -3.720530      3.031262
  H      -7.995493     -5.177107      3.098512
  H      -9.201801     -2.590450      2.642059
  H     -10.975069     -1.250108      3.733561
  H     -11.400691     -1.493446      6.180270
  H     -10.040322     -3.104912      7.509215
  H      -8.285935     -4.468256      6.403567
  H      -2.997251     -7.080745      8.481016
  H      -4.196417     -6.982281      7.158346
  H      -4.655607     -6.559868      8.829720
  H      -4.286064     -4.536349      7.713513
  H      -2.438738     -3.709627      6.842713
  H      -0.291360     -5.193283      6.733928
  H      -1.014403     -6.074567      8.088125
  H      -1.225413     -4.946482     10.303531
  H      -0.522353     -3.066020     11.767364
  H       0.544133     -1.042415     10.780559
  H       0.913819     -0.918733      8.309934
  H       0.221289     -2.801722      6.860058
  N      -4.118516     -2.763933      5.082470
  H      -3.714491     -2.295029      5.898680
  H      -4.873779     -2.179958      4.709780
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5813.022432640537
  N      -2.245990     -3.717467      2.844499
  C      -1.647299     -4.589135      1.833266
  C      -1.572900     -5.993471      2.401187
  N      -2.844908     -6.282131      3.105555
  C      -3.949033     -6.561946      2.154205
  C      -5.278996     -6.390941      2.866265
  N      -5.201646     -5.260037      3.787047
  Mo     -3.501054     -4.399704      4.208114
  N      -2.585068     -5.389507      5.610449
  C      -1.988048     -6.702266      5.351614
  C      -2.680122     -7.326155      4.149335
  H      -2.094853     -7.372068      6.218254
  H      -0.902153     -6.606920      5.166785
  H      -3.682268     -7.668314      4.440058
  H      -2.119780     -8.190229      3.754226
  H      -6.074894     -6.243739      2.115719
  H      -5.537482     -7.308762      3.422640
  H      -3.863216     -5.828286      1.341865
  H      -3.850974     -7.571786      1.719771
  H      -0.631481     -4.250339      1.578549
  H      -2.232876     -4.570150      0.896776
  H      -0.765531     -6.036600      3.143923
  H      -1.376620     -6.755592      1.628617
  C       0.442760     -1.760678      1.861078
  N      -0.474393     -2.047220      2.960950
  C      -1.897671     -2.275712      2.704315
  C      -2.386442     -1.686858      1.366152
  C      -3.881369     -1.809308      1.227129
  C      -4.733778     -0.987912      1.981264
  C      -6.120227     -1.084957      1.853392
  C      -6.679272     -2.006466      0.961877
  C      -5.841948     -2.838535      0.215599
  C      -4.454280     -2.738969      0.349797
  C      -7.868593     -7.116376      4.809941
  N      -6.906128     -6.166969      5.356190
  C      -6.445904     -5.022177      4.609994
  C      -7.532515     -4.397346      3.727525
  C      -8.608707     -3.622793      4.459828
  C      -9.385310     -2.706214      3.733698
  C     -10.386134     -1.959198      4.354009
  C     -10.625648     -2.110689      5.722502
  C      -9.859686     -3.017450      6.455601
  C      -8.860844     -3.769552      5.830008
  C      -3.836064     -6.499392      8.090547
  N      -3.475180     -5.099627      7.914500
  C      -2.420725     -4.791616      6.969953
  C      -1.013702     -5.082212      7.552088
  C      -0.575798     -3.980164      8.479847
  C      -0.788186     -4.051037      9.862546
  C      -0.413820     -2.992539     10.694117
  C       0.173548     -1.845681     10.153770
  C       0.388567     -1.763676      8.774457
  C       0.016440     -2.824620      7.948365
  H       0.478451     -2.515385      1.048982
  H       1.453930     -1.674221      2.282623
  H       0.198461     -0.792045      1.405207
  H      -0.135826     -2.831916      3.518159
  H      -2.473436     -1.774184      3.493499
  H      -1.882349     -2.167594      0.516497
  H      -2.103684     -0.624117      1.351629
  H      -4.304067     -0.246536      2.660011
  H      -6.771193     -0.427126      2.433228
  H      -7.763879     -2.058578      0.834383
  H      -6.272816     -3.554912     -0.486300
  H      -3.802954     -3.371325     -0.258479
  H      -8.007516     -7.918195      5.546537
  H      -8.846640     -6.631173      4.676444
  H      -7.586419     -7.587601      3.850855
  H      -6.148704     -6.610606      5.869513
  H      -6.135159     -4.262740      5.341721
  H      -7.025245     -3.715483      3.030345
  H      -7.999239     -5.174372      3.099289
  H      -9.201291     -2.577697      2.664527
  H     -10.978974     -1.254367      3.768075
  H     -11.405904     -1.526046      6.212226
  H     -10.040899     -3.146109      7.524275
  H      -8.282779     -4.492935      6.407122
  H      -2.981640     -7.068254      8.485630
  H      -4.180552     -7.000209      7.162135
  H      -4.646463     -6.565703      8.828446
  H      -4.306322     -4.551989      7.685790
  H      -2.463442     -3.703254      6.820840
  H      -0.298905     -5.150981      6.719301
  H      -1.008198     -6.054581      8.066416
  H      -1.253310     -4.942678     10.288465
  H      -0.581883     -3.064714     11.770473
  H       0.467684     -1.021286     10.805508
  H       0.853245     -0.876154      8.339583
  H       0.193542     -2.758940      6.870351
  N      -4.115444     -2.756426      5.046835
  H      -3.730090     -2.279821      5.868238
  H      -4.857913     -2.171145      4.647294
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5813.022794904677
  N      -2.228282     -3.723151      2.838384
  C      -1.640447     -4.599238      1.825723
  C      -1.578846     -6.005598      2.390591
  N      -2.851859     -6.283959      3.096355
  C      -3.955716     -6.560731      2.143428
  C      -5.285162     -6.385916      2.853953
  N      -5.205002     -5.250435      3.767113
  Mo     -3.502097     -4.392986      4.189938
  N      -2.593800     -5.383017      5.595998
  C      -1.999129     -6.696813      5.343571
  C      -2.691874     -7.324518      4.144103
  H      -2.104287     -7.361472      6.214205
  H      -0.913032     -6.602747      5.157304
  H      -3.695290     -7.663333      4.434049
  H      -2.132642     -8.191425      3.753633
  H      -6.082111     -6.242768      2.103637
  H      -5.544595     -7.301142      3.413650
  H      -3.864641     -5.826878      1.331968
  H      -3.860040     -7.571176      1.709803
  H      -0.619488     -4.275356      1.572800
  H      -2.224109     -4.571398      0.887898
  H      -0.769823     -6.059004      3.130826
  H      -1.393430     -6.767565      1.614959
  C       0.473642     -1.828905      1.823838
  N      -0.441837     -2.055173      2.939725
  C      -1.866869     -2.280616      2.699795
  C      -2.361016     -1.686660      1.368564
  C      -3.857457     -1.801473      1.228886
  C      -4.703648     -0.979888      1.990865
  C      -6.091145     -1.068206      1.865655
  C      -6.657212     -1.978248      0.966767
  C      -5.826903     -2.808302      0.211089
  C      -4.437980     -2.719837      0.345986
  C      -7.851787     -7.112083      4.828817
  N      -6.883463     -6.160233      5.359396
  C      -6.438932     -5.013702      4.602520
  C      -7.541390     -4.395944      3.734979
  C      -8.615492     -3.632255      4.482236
  C      -9.401710     -2.714136      3.769214
  C     -10.406380     -1.981670      4.400415
  C     -10.640233     -2.149878      5.767776
  C      -9.864097     -3.057241      6.488362
  C      -8.861038     -3.794567      5.851685
  C      -3.827437     -6.489852      8.092756
  N      -3.486357     -5.086920      7.898483
  C      -2.434474     -4.776408      6.953347
  C      -1.024536     -5.055313      7.533900
  C      -0.599158     -3.959524      8.474801
  C      -0.815086     -4.048855      9.856259
  C      -0.452432     -2.997853     10.701759
  C       0.126167     -1.839328     10.177123
  C       0.344466     -1.738994      8.799489
  C      -0.015224     -2.792803      7.959578
  H       0.497179     -2.617061      1.044750
  H       1.488630     -1.734771      2.234639
  H       0.238096     -0.877978      1.327221
  H      -0.113115     -2.817880      3.532988
  H      -2.429254     -1.781310      3.500461
  H      -1.859485     -2.170618      0.519048
  H      -2.074782     -0.624489      1.353069
  H      -4.267826     -0.244537      2.672428
  H      -6.737688     -0.410849      2.450696
  H      -7.741155     -2.021040      0.838923
  H      -6.264468     -3.513174     -0.498246
  H      -3.790250     -3.351643     -0.267075
  H      -7.974783     -7.915349      5.567055
  H      -8.834376     -6.631472      4.711676
  H      -7.584051     -7.581578      3.864456
  H      -6.115456     -6.602432      5.858514
  H      -6.127838     -4.249953      5.329729
  H      -7.045619     -3.707373      3.035252
  H      -8.010960     -5.171557      3.107762
  H      -9.222809     -2.573301      2.701029
  H     -11.006234     -1.275701      3.824139
  H     -11.423970     -1.577928      6.266633
  H     -10.040814     -3.198757      7.556128
  H      -8.274685     -4.517814      6.420827
  H      -2.965819     -7.043530      8.494425
  H      -4.165116     -7.008245      7.171037
  H      -4.636142     -6.557588      8.832491
  H      -4.325910     -4.555977      7.661281
  H      -2.486795     -3.688942      6.798119
  H      -0.308828     -5.106907      6.700735
  H      -1.007020     -6.032957      8.038232
  H      -1.273044     -4.949921     10.269957
  H      -0.622337     -3.085051     11.776674
  H       0.410915     -1.020355     10.839199
  H       0.802465     -0.841305      8.379158
  H       0.165571     -2.713625      6.883086
  N      -4.113065     -2.740356      5.009665
  H      -3.746651     -2.257954      5.835677
  H      -4.843813     -2.156121      4.585637
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5813.023157821725
  N      -2.215864     -3.723000      2.830338
  C      -1.638183     -4.602708      1.815425
  C      -1.581834     -6.009552      2.378407
  N      -2.855185     -6.283100      3.085833
  C      -3.957258     -6.561657      2.130419
  C      -5.286844     -6.384968      2.838859
  N      -5.202895     -5.245638      3.745222
  Mo     -3.500965     -4.386180      4.172685
  N      -2.597105     -5.374527      5.584320
  C      -2.003756     -6.688983      5.335516
  C      -2.697265     -7.319445      4.138001
  H      -2.109094     -7.350841      6.208007
  H      -0.917111     -6.596215      5.149732
  H      -3.701422     -7.656336      4.427846
  H      -2.138172     -8.188672      3.752076
  H      -6.085818     -6.245774      2.089850
  H      -5.546880     -7.296850      3.403557
  H      -3.863899     -5.827503      1.319259
  H      -3.860173     -7.572149      1.697809
  H      -0.614850     -4.287715      1.559973
  H      -2.222430     -4.570335      0.878134
  H      -0.770962     -6.071830      3.115728
  H      -1.403155     -6.767983      1.597578
  C       0.490584     -1.873534      1.776351
  N      -0.418746     -2.053084      2.904808
  C      -1.845954     -2.279183      2.689620
  C      -2.355640     -1.684584      1.365952
  C      -3.853144     -1.799022      1.234926
  C      -4.695049     -0.984807      2.009826
  C      -6.083583     -1.082418      1.902825
  C      -6.655329     -1.995092      1.010379
  C      -5.830540     -2.811474      0.236013
  C      -4.440572     -2.713440      0.353708
  C      -7.839632     -7.110922      4.829055
  N      -6.861650     -6.165838      5.351366
  C      -6.428129     -5.014370      4.594730
  C      -7.538663     -4.396891      3.738462
  C      -8.607078     -3.632872      4.493937
  C      -9.390704     -2.705991      3.788255
  C     -10.394233     -1.975344      4.424324
  C     -10.631228     -2.155105      5.789454
  C      -9.857648     -3.070205      6.502676
  C      -8.853938     -3.804235      5.861466
  C      -3.826364     -6.478670      8.092857
  N      -3.490660     -5.075377      7.888041
  C      -2.439150     -4.764608      6.941212
  C      -1.030738     -5.039620      7.525297
  C      -0.618811     -3.949039      8.480264
  C      -0.844983     -4.050539      9.859650
  C      -0.495400     -3.003678     10.717158
  C       0.079247     -1.836539     10.206403
  C       0.307023     -1.723735      8.831117
  C      -0.038390     -2.773810      7.979348
  H       0.504489     -2.688157      1.027928
  H       1.506178     -1.771788      2.178223
  H       0.260769     -0.941153      1.245898
  H      -0.089945     -2.789727      3.528711
  H      -2.390239     -1.782672      3.503921
  H      -1.859714     -2.171085      0.514779
  H      -2.065042     -0.622944      1.345950
  H      -4.255072     -0.248186      2.686690
  H      -6.726680     -0.433949      2.500703
  H      -7.740466     -2.053374      0.904250
  H      -6.272453     -3.514006     -0.473223
  H      -3.797051     -3.337232     -0.271664
  H      -7.955326     -7.917373      5.565110
  H      -8.821897     -6.626453      4.725328
  H      -7.586479     -7.576289      3.858305
  H      -6.090234     -6.611128      5.841283
  H      -6.116919     -4.250629      5.321867
  H      -7.046296     -3.706976      3.037285
  H      -8.014310     -5.167513      3.110734
  H      -9.209592     -2.556508      2.721610
  H     -10.990349     -1.261399      3.853758
  H     -11.414788     -1.585658      6.292285
  H     -10.036368     -3.220294      7.568566
  H      -8.267163     -4.530102      6.426329
  H      -2.961606     -7.028869      8.493814
  H      -4.166080     -7.004403      7.175738
  H      -4.629943     -6.543072      8.838634
  H      -4.333725     -4.550275      7.651043
  H      -2.496936     -3.676941      6.787328
  H      -0.311080     -5.077896      6.694141
  H      -1.010515     -6.021589      8.022940
  H      -1.300701     -4.957688     10.262746
  H      -0.672079     -3.100104     11.790373
  H       0.353177     -1.020051     10.877303
  H       0.761368     -0.817846      8.423865
  H       0.149829     -2.685214      6.904732
  N      -4.102973     -2.726203      4.984437
  H      -3.748886     -2.244546      5.816755
  H      -4.820697     -2.137606      4.542895
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5813.023520894443
  N      -2.209981     -3.720126      2.816965
  C      -1.640937     -4.605866      1.802375
  C      -1.593145     -6.012608      2.364486
  N      -2.867507     -6.277086      3.072960
  C      -3.968717     -6.558216      2.116805
  C      -5.297749     -6.376675      2.824087
  N      -5.206858     -5.232240      3.722804
  Mo     -3.504912     -4.371662      4.150177
  N      -2.605006     -5.353741      5.567889
  C      -2.015941     -6.671103      5.325031
  C      -2.713582     -7.306226      4.132523
  H      -2.123052     -7.328260      6.201195
  H      -0.928936     -6.583146      5.138707
  H      -3.718799     -7.636742      4.425635
  H      -2.158799     -8.181073      3.752919
  H      -6.099780     -6.241909      2.078182
  H      -5.556949     -7.283123      3.397515
  H      -3.874204     -5.825149      1.304378
  H      -3.871298     -7.569374      1.685589
  H      -0.615393     -4.300031      1.546938
  H      -2.223950     -4.569189      0.864453
  H      -0.781147     -6.086594      3.099681
  H      -1.420825     -6.767552      1.577950
  C       0.521684     -1.905522      1.766256
  N      -0.405357     -2.044308      2.887993
  C      -1.830155     -2.274303      2.677824
  C      -2.337971     -1.681565      1.354600
  C      -3.833520     -1.801338      1.206771
  C      -4.692807     -1.007765      1.984997
  C      -6.079556     -1.125347      1.868685
  C      -6.631342     -2.036107      0.962349
  C      -5.790418     -2.823735      0.176539
  C      -4.403137     -2.706115      0.304800
  C      -7.825733     -7.098646      4.855088
  N      -6.835122     -6.157463      5.358986
  C      -6.417932     -5.004455      4.594732
  C      -7.544358     -4.390925      3.756399
  C      -8.601501     -3.633453      4.531784
  C      -9.395322     -2.699934      3.845139
  C     -10.393132     -1.980755      4.501358
  C     -10.615903     -2.179044      5.867094
  C      -9.832463     -3.100411      6.560977
  C      -8.833325     -3.822646      5.900317
  C      -3.838862     -6.462673      8.077727
  N      -3.504589     -5.058493      7.867843
  C      -2.450034     -4.745034      6.924257
  C      -1.045106     -5.021370      7.513506
  C      -0.646308     -3.943311      8.486923
  C      -0.876288     -4.064620      9.863070
  C      -0.535091     -3.027663     10.735319
  C       0.034431     -1.850976     10.241402
  C       0.265609     -1.718183      8.869116
  C      -0.071127     -2.758454      8.003002
  H       0.551712     -2.751691      1.052553
  H       1.531677     -1.782061      2.180591
  H       0.297118     -0.993710      1.194706
  H      -0.078840     -2.745539      3.554266
  H      -2.368119     -1.779804      3.498156
  H      -1.833187     -2.167436      0.507556
  H      -2.042468     -0.620498      1.336031
  H      -4.268078     -0.273582      2.673551
  H      -6.735302     -0.497196      2.474605
  H      -7.714574     -2.120492      0.858657
  H      -6.215880     -3.521850     -0.547690
  H      -3.747731     -3.311039     -0.327061
  H      -7.930815     -7.904433      5.593798
  H      -8.807379     -6.609451      4.767571
  H      -7.594293     -7.564884      3.878778
  H      -6.057231     -6.602618      5.839370
  H      -6.099107     -4.237041      5.314832
  H      -7.064485     -3.696788      3.050480
  H      -8.027549     -5.159791      3.132199
  H      -9.226114     -2.536957      2.777924
  H     -10.996444     -1.260875      3.946235
  H     -11.396056     -1.619220      6.384799
  H      -9.999913     -3.265562      7.626806
  H      -8.236899     -4.553220      6.450518
  H      -2.974122     -7.008683      8.483727
  H      -4.174893     -6.994096      7.163185
  H      -4.642582     -6.524514      8.821760
  H      -4.349921     -4.538125      7.628492
  H      -2.510379     -3.656979      6.776087
  H      -0.320493     -5.042401      6.686878
  H      -1.024950     -6.009298      7.997062
  H      -1.328572     -4.979016     10.253330
  H      -0.713785     -3.138514     11.806543
  H       0.302001     -1.042077     10.923302
  H       0.715764     -0.804149      8.476549
  H       0.119691     -2.655089      6.930513
  N      -4.089284     -2.699293      4.952174
  H      -3.745560     -2.221974      5.790464
  H      -4.786772     -2.100640      4.492039
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5813.023808865497
  N      -2.209389     -3.712991      2.804835
  C      -1.647194     -4.600752      1.787347
  C      -1.597203     -6.007000      2.350532
  N      -2.870659     -6.271168      3.062007
  C      -3.971553     -6.559888      2.107649
  C      -5.301253     -6.374943      2.813760
  N      -5.208076     -5.227657      3.709231
  Mo     -3.507088     -4.363229      4.135779
  N      -2.607763     -5.338725      5.559952
  C      -2.015043     -6.655577      5.316895
  C      -2.713631     -7.295275      4.126412
  H      -2.121707     -7.313354      6.192688
  H      -0.928554     -6.565657      5.129556
  H      -3.717731     -7.625649      4.423285
  H      -2.158947     -8.171380      3.749500
  H      -6.103436     -6.242738      2.067932
  H      -5.559195     -7.277495      3.393961
  H      -3.878815     -5.830600      1.291581
  H      -3.871916     -7.572242      1.680219
  H      -0.624702     -4.292645      1.523741
  H      -2.237284     -4.566349      0.854008
  H      -0.783271     -6.083124      3.083478
  H      -1.424511     -6.759663      1.561904
  C       0.527669     -1.924121      1.741664
  N      -0.404084     -2.030768      2.862918
  C      -1.826227     -2.265669      2.663454
  C      -2.342780     -1.674830      1.341893
  C      -3.837610     -1.803730      1.197189
  C      -4.706991     -1.019568      1.973702
  C      -6.092416     -1.155156      1.858083
  C      -6.632465     -2.074984      0.954065
  C      -5.782422     -2.851415      0.166796
  C      -4.396977     -2.714138      0.292529
  C      -7.813821     -7.100633      4.873587
  N      -6.815058     -6.161883      5.364843
  C      -6.410587     -5.007533      4.597725
  C      -7.544882     -4.396892      3.765924
  C      -8.592997     -3.628611      4.543055
  C      -9.384168     -2.691895      3.857203
  C     -10.373065     -1.962896      4.516813
  C     -10.590675     -2.153961      5.884076
  C      -9.809970     -3.078647      6.576898
  C      -8.819443     -3.810838      5.913497
  C      -3.833248     -6.455746      8.076273
  N      -3.504779     -5.050964      7.863785
  C      -2.450461     -4.734892      6.917728
  C      -1.047810     -5.015062      7.508981
  C      -0.659684     -3.947738      8.499225
  C      -0.886679     -4.092670      9.872778
  C      -0.557476     -3.064731     10.760874
  C      -0.003540     -1.873625     10.284299
  C       0.224654     -1.716241      8.914682
  C      -0.099741     -2.747905      8.032300
  H       0.563128     -2.791702      1.055046
  H       1.533775     -1.789372      2.159036
  H       0.306043     -1.030459      1.141784
  H      -0.073296     -2.699686      3.557896
  H      -2.357079     -1.772053      3.488115
  H      -1.839453     -2.157117      0.491111
  H      -2.045121     -0.613468      1.323560
  H      -4.289686     -0.278516      2.660593
  H      -6.753942     -0.534318      2.464875
  H      -7.712579     -2.177014      0.854755
  H      -6.196695     -3.555117     -0.557853
  H      -3.735535     -3.309523     -0.342122
  H      -7.910794     -7.906470      5.612924
  H      -8.794105     -6.607262      4.800078
  H      -7.598245     -7.565817      3.892782
  H      -6.032138     -6.607754      5.837139
  H      -6.083159     -4.237439      5.311202
  H      -7.070400     -3.709967      3.049476
  H      -8.033061     -5.172274      3.153666
  H      -9.218981     -2.534640      2.788853
  H     -10.974763     -1.240636      3.963281
  H     -11.364590     -1.585946      6.403018
  H      -9.973247     -3.238797      7.644011
  H      -8.222699     -4.543384      6.461012
  H      -2.963891     -6.996851      8.479299
  H      -4.170232     -6.987816      7.162066
  H      -4.633721     -6.519819      8.825295
  H      -4.350492     -4.531235      7.626594
  H      -2.508667     -3.647132      6.775770
  H      -0.320976     -5.023018      6.683512
  H      -1.027061     -6.008299      7.979766
  H      -1.328445     -5.017845     10.249449
  H      -0.734065     -3.193274     11.830177
  H       0.254581     -1.071434     10.978171
  H       0.661897     -0.789910      8.536237
  H       0.087456     -2.624824      6.961339
  N      -4.079353     -2.685926      4.941528
  H      -3.744791     -2.222886      5.791091
  H      -4.764983     -2.078047      4.477805
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5813.024073531094
  N      -2.205716     -3.707155      2.786727
  C      -1.643672     -4.597428      1.770117
  C      -1.591485     -6.001164      2.339083
  N      -2.865096     -6.264774      3.051119
  C      -3.966355     -6.562600      2.100582
  C      -5.296458     -6.372288      2.806508
  N      -5.201294     -5.222473      3.699918
  Mo     -3.501946     -4.352847      4.118480
  N      -2.603336     -5.319544      5.550716
  C      -2.007067     -6.636946      5.309188
  C      -2.705663     -7.282397      4.121419
  H      -2.114532     -7.295076      6.184594
  H      -0.921027     -6.545811      5.121975
  H      -3.709281     -7.610839      4.422740
  H      -2.152177     -8.160778      3.748099
  H      -6.097901     -6.240342      2.059754
  H      -5.554357     -7.271549      3.392169
  H      -3.876878     -5.840658      1.277133
  H      -3.865640     -7.578076      1.680677
  H      -0.624748     -4.284057      1.501890
  H      -2.238588     -4.569172      0.839732
  H      -0.778006     -6.071666      3.073370
  H      -1.414652     -6.757117      1.554532
  C       0.527312     -1.919971      1.711411
  N      -0.408784     -2.012723      2.830286
  C      -1.827847     -2.257772      2.636668
  C      -2.351598     -1.675028      1.311749
  C      -3.845083     -1.815795      1.175097
  C      -4.720835     -1.034626      1.945493
  C      -6.104145     -1.187144      1.835075
  C      -6.636651     -2.123700      0.943757
  C      -5.780030     -2.897893      0.161034
  C      -4.396835     -2.740785      0.277832
  C      -7.801045     -7.100243      4.879018
  N      -6.797742     -6.163060      5.364197
  C      -6.398028     -5.007686      4.601514
  C      -7.537812     -4.395855      3.778523
  C      -8.574633     -3.625403      4.565157
  C      -9.360843     -2.675471      3.891273
  C     -10.333927     -1.939035      4.565271
  C     -10.539937     -2.135897      5.933871
  C      -9.764396     -3.075624      6.614479
  C      -8.790564     -3.815694      5.936784
  C      -3.872050     -6.438672      8.046414
  N      -3.525031     -5.037240      7.842473
  C      -2.456742     -4.724401      6.911505
  C      -1.064200     -5.016321      7.521907
  C      -0.685623     -3.957775      8.524419
  C      -0.921038     -4.113210      9.895333
  C      -0.599285     -3.090504     10.792471
  C      -0.044555     -1.895305     10.327230
  C       0.192429     -1.727400      8.959847
  C      -0.124908     -2.753768      8.068727
  H       0.575318     -2.799718      1.041695
  H       1.529152     -1.771433      2.133127
  H       0.301506     -1.039724      1.093385
  H      -0.065516     -2.648126      3.551205
  H      -2.361198     -1.761237      3.457374
  H      -1.849977     -2.154942      0.458347
  H      -2.056327     -0.612873      1.290862
  H      -4.310256     -0.283162      2.625305
  H      -6.768640     -0.567349      2.439456
  H      -7.715972     -2.242379      0.852499
  H      -6.186248     -3.616759     -0.553356
  H      -3.732756     -3.333340     -0.356107
  H      -7.896173     -7.905812      5.618586
  H      -8.779962     -6.603373      4.812456
  H      -7.593121     -7.565554      3.896742
  H      -6.014328     -6.608358      5.835548
  H      -6.059470     -4.239280      5.311652
  H      -7.070998     -3.712861      3.054862
  H      -8.031047     -5.176386      3.175590
  H      -9.203076     -2.512374      2.822015
  H     -10.932787     -1.204914      4.021864
  H     -11.300918     -1.559913      6.462941
  H      -9.917939     -3.239815      7.682472
  H      -8.196233     -4.560025      6.471975
  H      -3.012093     -6.986345      8.459014
  H      -4.205797     -6.965464      7.129175
  H      -4.682706     -6.497315      8.782294
  H      -4.362072     -4.507557      7.597869
  H      -2.503013     -3.634490      6.774819
  H      -0.325831     -5.020631      6.707315
  H      -1.055399     -6.014230      7.983501
  H      -1.363915     -5.041453     10.263559
  H      -0.783110     -3.225998     11.860260
  H       0.208082     -1.097758     11.028605
  H       0.630336     -0.798562      8.588022
  H       0.068778     -2.622640      6.999618
  N      -4.060323     -2.670007      4.928183
  H      -3.728053     -2.222589      5.787409
  H      -4.733638     -2.049389      4.465954
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5813.024271621260
  N      -2.206611     -3.703352      2.771505
  C      -1.642355     -4.597081      1.758492
  C      -1.591567     -5.998371      2.333515
  N      -2.866020     -6.257088      3.044480
  C      -3.967160     -6.559777      2.097395
  C      -5.298063     -6.362308      2.801636
  N      -5.202684     -5.211242      3.694636
  Mo     -3.502679     -4.341178      4.106034
  N      -2.608375     -5.301630      5.546733
  C      -2.010511     -6.619682      5.304886
  C      -2.708070     -7.269890      4.119118
  H      -2.117048     -7.278350      6.180417
  H      -0.925198     -6.527044      5.115750
  H      -3.711908     -7.595064      4.422724
  H      -2.156295     -8.150623      3.749387
  H      -6.095407     -6.228333      2.051170
  H      -5.558788     -7.259170      3.389137
  H      -3.877438     -5.845951      1.267411
  H      -3.868438     -7.578648      1.685449
  H      -0.626152     -4.281111      1.489230
  H      -2.239631     -4.574530      0.829745
  H      -0.779956     -6.062654      3.070260
  H      -1.412008     -6.760616      1.555922
  C       0.529311     -1.920589      1.708778
  N      -0.419263     -1.994827      2.818137
  C      -1.831754     -2.252148      2.618649
  C      -2.354927     -1.673768      1.289779
  C      -3.847019     -1.825939      1.155907
  C      -4.728734     -1.050611      1.923517
  C      -6.110337     -1.215781      1.814378
  C      -6.635930     -2.159482      0.926500
  C      -5.771997     -2.930059      0.147101
  C      -4.390939     -2.759965      0.260676
  C      -7.783695     -7.104728      4.904300
  N      -6.781708     -6.158409      5.374967
  C      -6.394197     -5.002418      4.607953
  C      -7.543176     -4.396696      3.789419
  C      -8.576812     -3.617054      4.573575
  C      -9.364462     -2.673311      3.894070
  C     -10.332139     -1.927080      4.566435
  C     -10.529056     -2.106796      5.938561
  C      -9.750025     -3.038607      6.625327
  C      -8.783188     -3.789081      5.949071
  C      -3.860448     -6.441015      8.040298
  N      -3.531618     -5.036334      7.840837
  C      -2.464439     -4.716402      6.908892
  C      -1.069780     -5.010102      7.514480
  C      -0.695603     -3.964711      8.530968
  C      -0.910317     -4.152158      9.900612
  C      -0.592652     -3.143291     10.813752
  C      -0.062241     -1.930554     10.366351
  C       0.155128     -1.730698      9.000318
  C      -0.158887     -2.743272      8.092952
  H       0.595583     -2.816022      1.059413
  H       1.526943     -1.753013      2.138279
  H       0.300146     -1.056631      1.068148
  H      -0.073214     -2.591031      3.570354
  H      -2.375991     -1.754683      3.431812
  H      -1.852178     -2.149513      0.434631
  H      -2.066334     -0.610047      1.271551
  H      -4.324542     -0.295059      2.603167
  H      -6.778200     -0.598247      2.417532
  H      -7.715225     -2.285356      0.834552
  H      -6.171245     -3.658204     -0.561728
  H      -3.723443     -3.348403     -0.372744
  H      -7.867284     -7.907094      5.648511
  H      -8.766291     -6.614301      4.846482
  H      -7.581205     -7.573715      3.923024
  H      -5.991309     -6.597206      5.842896
  H      -6.047918     -4.231423      5.311906
  H      -7.084757     -3.722859      3.051813
  H      -8.037160     -5.190191      3.203759
  H      -9.212858     -2.523398      2.822201
  H     -10.935082     -1.199658      4.019142
  H     -11.285199     -1.522137      6.465535
  H      -9.895419     -3.187800      7.696881
  H      -8.184860     -4.525714      6.486509
  H      -2.994456     -6.980527      8.449896
  H      -4.186232     -6.965990      7.118298
  H      -4.671003     -6.514294      8.778320
  H      -4.370285     -4.509770      7.593376
  H      -2.508721     -3.627421      6.777482
  H      -0.332282     -5.002336      6.698741
  H      -1.052869     -6.013728      7.959248
  H      -1.333544     -5.094801     10.255249
  H      -0.761121     -3.303859     11.880069
  H       0.187501     -1.144382     11.080486
  H       0.574734     -0.789093      8.639784
  H       0.020265     -2.587291      7.024717
  N      -4.051692     -2.655210      4.919551
  H      -3.720450     -2.219732      5.785006
  H      -4.715561     -2.023172      4.459986
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5813.024454970665
  N      -2.200913     -3.703821      2.749193
  C      -1.638073     -4.600886      1.738567
  C      -1.583471     -5.999297      2.322044
  N      -2.857329     -6.256512      3.035632
  C      -3.960163     -6.565417      2.092316
  C      -5.291435     -6.363052      2.796718
  N      -5.196299     -5.208303      3.684679
  Mo     -3.496190     -4.336692      4.088288
  N      -2.606033     -5.290944      5.538722
  C      -2.002792     -6.607801      5.298959
  C      -2.697028     -7.264150      4.114979
  H      -2.106016     -7.265419      6.175242
  H      -0.917914     -6.510039      5.109437
  H      -3.700596     -7.590589      4.418967
  H      -2.142369     -8.144800      3.749173
  H      -6.087044     -6.230012      2.043439
  H      -5.554479     -7.258026      3.385912
  H      -3.870747     -5.859391      1.255651
  H      -3.862819     -7.588214      1.689856
  H      -0.623347     -4.283729      1.463216
  H      -2.240409     -4.584909      0.812692
  H      -0.771341     -6.053702      3.059133
  H      -1.403467     -6.768784      1.552308
  C       0.529161     -1.934213      1.673073
  N      -0.418470     -1.984416      2.783134
  C      -1.827634     -2.251325      2.589036
  C      -2.354858     -1.677195      1.258687
  C      -3.847212     -1.831095      1.132878
  C      -4.721477     -1.046923      1.899222
  C      -6.104051     -1.209616      1.801459
  C      -6.638219     -2.158918      0.925494
  C      -5.780677     -2.940623      0.149635
  C      -4.398696     -2.773069      0.251210
  C      -7.763335     -7.106690      4.919092
  N      -6.761247     -6.153362      5.377523
  C      -6.382915     -4.998395      4.605187
  C      -7.540929     -4.399222      3.796587
  C      -8.566144     -3.619997      4.590863
  C      -9.353205     -2.669029      3.921646
  C     -10.311233     -1.920471      4.604799
  C     -10.495980     -2.104139      5.977938
  C      -9.717389     -3.044273      6.654979
  C      -8.762378     -3.798711      5.967391
  C      -3.890505     -6.419156      8.025764
  N      -3.552961     -5.017693      7.821699
  C      -2.472884     -4.705783      6.903166
  C      -1.086530     -5.005821      7.524856
  C      -0.720113     -3.967069      8.551712
  C      -0.938796     -4.169455      9.919623
  C      -0.628336     -3.168864     10.844848
  C      -0.101316     -1.949245     10.412526
  C       0.120139     -1.734715      9.048741
  C      -0.186300     -2.739273      8.129183
  H       0.598261     -2.843105      1.043661
  H       1.527331     -1.754603      2.096668
  H       0.295988     -1.086744      1.012454
  H      -0.070058     -2.548250      3.557318
  H      -2.374187     -1.751903      3.398849
  H      -1.854785     -2.153878      0.403213
  H      -2.072280     -0.612554      1.238840
  H      -4.311255     -0.286577      2.569883
  H      -6.766193     -0.583337      2.401964
  H      -7.718429     -2.276487      0.836524
  H      -6.186858     -3.674659     -0.548280
  H      -3.736502     -3.368476     -0.381130
  H      -7.836045     -7.906888      5.666583
  H      -8.749699     -6.622996      4.869280
  H      -7.565050     -7.578461      3.938803
  H      -5.965617     -6.588633      5.839511
  H      -6.032312     -4.225510      5.304867
  H      -7.093253     -3.727492      3.050974
  H      -8.038842     -5.197547      3.220595
  H      -9.210026     -2.515171      2.849251
  H     -10.915405     -1.188400      4.065207
  H     -11.243432     -1.517004      6.513823
  H      -9.854408     -3.197182      7.727345
  H      -8.166832     -4.545929      6.497541
  H      -3.032513     -6.958884      8.450560
  H      -4.207393     -6.950126      7.104968
  H      -4.712570     -6.485292      8.750404
  H      -4.385604     -4.490149      7.558271
  H      -2.506638     -3.615754      6.768161
  H      -0.339173     -4.996199      6.717624
  H      -1.076098     -6.012923      7.964834
  H      -1.358459     -5.117872     10.262792
  H      -0.799950     -3.341937     11.909161
  H       0.142293     -1.169399     11.136422
  H       0.537318     -0.787810      8.698883
  H      -0.002764     -2.571862      7.063255
  N      -4.041643     -2.651076      4.901383
  H      -3.711253     -2.221699      5.770371
  H      -4.706928     -2.016875      4.447527
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5813.024641409189
  N      -2.197521     -3.704738      2.729428
  C      -1.631696     -4.606124      1.724910
  C      -1.577621     -6.000628      2.316721
  N      -2.851836     -6.252960      3.030256
  C      -3.956100     -6.561992      2.088685
  C      -5.286681     -6.356732      2.794420
  N      -5.189161     -5.202013      3.680659
  Mo     -3.489036     -4.329841      4.075159
  N      -2.601617     -5.281387      5.530589
  C      -2.000599     -6.599535      5.293840
  C      -2.694550     -7.257982      4.112056
  H      -2.102870     -7.253787      6.172745
  H      -0.915605     -6.502544      5.103747
  H      -3.699401     -7.581742      4.415018
  H      -2.140474     -8.140484      3.749541
  H      -6.081841     -6.221530      2.040454
  H      -5.552866     -7.251813      3.381594
  H      -3.865773     -5.860613      1.248513
  H      -3.862315     -7.587486      1.692078
  H      -0.615216     -4.292400      1.451893
  H      -2.230866     -4.593728      0.796946
  H      -0.767167     -6.047185      3.055866
  H      -1.397803     -6.777496      1.554626
  C       0.527123     -1.922066      1.652675
  N      -0.424682     -1.967380      2.757255
  C      -1.829674     -2.250727      2.561856
  C      -2.358094     -1.687889      1.226845
  C      -3.850758     -1.850934      1.101916
  C      -4.722609     -1.062406      1.866956
  C      -6.105360     -1.228690      1.778164
  C      -6.642744     -2.187332      0.913999
  C      -5.787034     -2.973812      0.141193
  C      -4.404610     -2.802193      0.233610
  C      -7.745727     -7.104758      4.927668
  N      -6.745720     -6.146370      5.379094
  C      -6.372449     -4.990423      4.605195
  C      -7.536032     -4.392697      3.805723
  C      -8.551734     -3.611336      4.610106
  C      -9.337205     -2.652925      3.950463
  C     -10.286344     -1.901362      4.642892
  C     -10.461687     -2.089933      6.016607
  C      -9.684450     -3.037441      6.684591
  C      -8.738844     -3.794548      5.987230
  C      -3.905570     -6.415052      8.004411
  N      -3.568795     -5.012929      7.805497
  C      -2.480772     -4.699643      6.898045
  C      -1.098898     -5.000016      7.529034
  C      -0.744070     -3.969348      8.568703
  C      -0.964618     -4.188265      9.934632
  C      -0.660817     -3.196657     10.872085
  C      -0.138538     -1.969337     10.455277
  C       0.084603     -1.739305      9.093932
  C      -0.214741     -2.734814      8.162642
  H       0.611238     -2.838620      1.037185
  H       1.520855     -1.722943      2.076565
  H       0.286559     -1.088800      0.977718
  H      -0.071656     -2.496008      3.553662
  H      -2.384174     -1.749713      3.365467
  H      -1.853666     -2.167742      0.376252
  H      -2.087643     -0.620463      1.202843
  H      -4.311483     -0.294789      2.528906
  H      -6.766429     -0.598292      2.375833
  H      -7.724028     -2.304763      0.828560
  H      -6.196638     -3.714690     -0.547604
  H      -3.743643     -3.401626     -0.396506
  H      -7.809884     -7.903855      5.677507
  H      -8.736165     -6.628396      4.881854
  H      -7.548196     -7.578104      3.948145
  H      -5.948039     -6.576330      5.841365
  H      -6.021032     -4.219770      5.306749
  H      -7.094690     -3.722481      3.054664
  H      -8.040865     -5.190086      3.235061
  H      -9.200095     -2.494264      2.877849
  H     -10.889039     -1.162784      4.110173
  H     -11.200815     -1.500319      6.560943
  H      -9.814259     -3.192959      7.757337
  H      -8.144600     -4.546086      6.511954
  H      -3.052257     -6.957130      8.436746
  H      -4.211446     -6.946236      7.079396
  H      -4.735045     -6.483966      8.720052
  H      -4.399308     -4.486409      7.533358
  H      -2.514213     -3.608687      6.765460
  H      -0.344390     -4.982126      6.728185
  H      -1.086969     -6.010935      7.962488
  H      -1.378907     -5.143272     10.265949
  H      -0.833213     -3.383506     11.934123
  H       0.099438     -1.196624     11.188776
  H       0.498676     -0.786928      8.754892
  H      -0.027100     -2.555863      7.099176
  N      -4.028821     -2.646174      4.891624
  H      -3.685447     -2.216703      5.756037
  H      -4.699169     -2.009122      4.448647
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5813.024787968229
  N      -2.190742     -3.704476      2.711933
  C      -1.622067     -4.611335      1.715136
  C      -1.568484     -6.000885      2.316404
  N      -2.843919     -6.248333      3.028144
  C      -3.947373     -6.557131      2.085494
  C      -5.278177     -6.349513      2.789340
  N      -5.180604     -5.194023      3.672903
  Mo     -3.481517     -4.320423      4.062814
  N      -2.604049     -5.271256      5.525535
  C      -2.002379     -6.589428      5.294302
  C      -2.692076     -7.250913      4.112540
  H      -2.104964     -7.239544      6.176279
  H      -0.916847     -6.492129      5.106399
  H      -3.698420     -7.574332      4.410617
  H      -2.135734     -8.134055      3.754839
  H      -6.072596     -6.214497      2.034264
  H      -5.547063     -7.244252      3.375773
  H      -3.854297     -5.859624      1.242822
  H      -3.856331     -7.584873      1.693721
  H      -0.603555     -4.301915      1.444289
  H      -2.216164     -4.603285      0.784085
  H      -0.760907     -6.039927      3.058723
  H      -1.386335     -6.784071      1.561278
  C       0.528708     -1.938774      1.618164
  N      -0.425175     -1.953836      2.720680
  C      -1.827167     -2.250005      2.534528
  C      -2.362698     -1.698824      1.198723
  C      -3.857024     -1.858624      1.082448
  C      -4.717807     -1.051717      1.842809
  C      -6.102332     -1.207872      1.766027
  C      -6.652307     -2.175671      0.920280
  C      -5.807703     -2.980704      0.154570
  C      -4.423294     -2.818976      0.235556
  C      -7.718517     -7.108733      4.942157
  N      -6.720799     -6.142675      5.381349
  C      -6.360958     -4.985294      4.601074
  C      -7.533872     -4.397800      3.808501
  C      -8.543221     -3.613529      4.619163
  C      -9.328498     -2.651580      3.964893
  C     -10.274716     -1.900078      4.661714
  C     -10.446957     -2.092784      6.035392
  C      -9.669856     -3.043074      6.698359
  C      -8.726775     -3.799511      5.996368
  C      -3.920403     -6.402958      7.994930
  N      -3.586106     -4.999917      7.793432
  C      -2.491227     -4.688281      6.894830
  C      -1.114946     -4.992921      7.534364
  C      -0.764574     -3.971039      8.584034
  C      -0.984678     -4.206825      9.947566
  C      -0.680543     -3.227956     10.897618
  C      -0.157647     -1.995507     10.496968
  C       0.064760     -1.748677      9.138551
  C      -0.235210     -2.731551      8.194417
  H       0.620576     -2.875815      1.035836
  H       1.520122     -1.716111      2.035485
  H       0.283678     -1.131990      0.913588
  H      -0.069190     -2.439689      3.542232
  H      -2.379458     -1.745602      3.337829
  H      -1.862412     -2.187949      0.351138
  H      -2.094911     -0.631568      1.164634
  H      -4.297500     -0.277164      2.489638
  H      -6.756546     -0.564822      2.358542
  H      -7.736253     -2.286413      0.843934
  H      -6.229073     -3.728810     -0.519556
  H      -3.770336     -3.433942     -0.388450
  H      -7.765906     -7.908081      5.693647
  H      -8.714514     -6.642214      4.907243
  H      -7.528530     -7.581452      3.960718
  H      -5.916474     -6.565851      5.838196
  H      -6.013849     -4.211551      5.301318
  H      -7.102215     -3.729899      3.049273
  H      -8.043227     -5.197787      3.246087
  H      -9.193827     -2.489657      2.892457
  H     -10.876271     -1.158642      4.132495
  H     -11.183449     -1.504175      6.584383
  H      -9.797646     -3.201458      7.771058
  H      -8.132307     -4.551129      6.519257
  H      -3.070235     -6.942584      8.434896
  H      -4.216329     -6.939865      7.070204
  H      -4.754207     -6.472422      8.704460
  H      -4.416562     -4.477979      7.510165
  H      -2.522984     -3.597467      6.762862
  H      -0.354215     -4.971839      6.740252
  H      -1.106573     -6.005243      7.963745
  H      -1.398589     -5.166200     10.266924
  H      -0.852355     -3.429341     11.957153
  H       0.080636     -1.232824     11.240343
  H       0.479537     -0.792292      8.812008
  H      -0.046445     -2.539156      7.133511
  N      -4.024368     -2.635717      4.873874
  H      -3.674401     -2.198083      5.731790
  H      -4.703266     -2.004198      4.435162
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5813.024916155614
  N      -2.189981     -3.703365      2.692902
  C      -1.615525     -4.614741      1.704210
  C      -1.560507     -6.000547      2.313801
  N      -2.836735     -6.245530      3.025685
  C      -3.941224     -6.551555      2.081901
  C      -5.271735     -6.343134      2.786757
  N      -5.170790     -5.189851      3.672494
  Mo     -3.471296     -4.316665      4.056135
  N      -2.596691     -5.267700      5.520411
  C      -1.997022     -6.587148      5.292177
  C      -2.687570     -7.248440      4.110503
  H      -2.101384     -7.234326      6.175866
  H      -0.910924     -6.492843      5.105363
  H      -3.694641     -7.571073      4.406849
  H      -2.131369     -8.132166      3.753746
  H      -6.067338     -6.205814      2.033422
  H      -5.542383     -7.238587      3.371371
  H      -3.846772     -5.852957      1.240629
  H      -3.852563     -7.579001      1.688983
  H      -0.595520     -4.306710      1.435781
  H      -2.203799     -4.612056      0.769403
  H      -0.754612     -6.034528      3.058081
  H      -1.375338     -6.786736      1.562576
  C       0.518892     -1.912512      1.591886
  N      -0.439128     -1.931292      2.689935
  C      -1.836631     -2.246838      2.508335
  C      -2.378162     -1.712301      1.168688
  C      -3.872471     -1.880241      1.056643
  C      -4.733575     -1.063585      1.808289
  C      -6.118583     -1.223790      1.737063
  C      -6.667461     -2.205059      0.906015
  C      -5.823223     -3.019344      0.150113
  C      -4.438465     -2.854348      0.227103
  C      -7.701900     -7.103550      4.955534
  N      -6.702306     -6.136745      5.387620
  C      -6.348136     -4.980237      4.602102
  C      -7.524754     -4.395163      3.814460
  C      -8.520832     -3.599472      4.630512
  C      -9.301202     -2.630232      3.981017
  C     -10.237043     -1.870579      4.682840
  C     -10.404694     -2.062596      6.057107
  C      -9.632864     -3.020007      6.715222
  C      -8.699252     -3.784160      6.008520
  C      -3.923728     -6.405088      7.984534
  N      -3.591284     -5.001774      7.785622
  C      -2.491276     -4.687078      6.892463
  C      -1.119479     -4.992909      7.537857
  C      -0.783458     -3.980539      8.602691
  C      -1.008601     -4.233452      9.962107
  C      -0.715880     -3.263895     10.925761
  C      -0.199297     -2.023172     10.542729
  C       0.027391     -1.759212      9.188723
  C      -0.261139     -2.732734      8.231026
  H       0.633237     -2.857513      1.027290
  H       1.503437     -1.659890      2.008904
  H       0.259642     -1.123185      0.871653
  H      -0.075327     -2.383679      3.525696
  H      -2.390928     -1.742597      3.310355
  H      -1.876855     -2.208667      0.325956
  H      -2.116726     -0.643874      1.121713
  H      -4.313150     -0.277793      2.441367
  H      -6.774219     -0.574117      2.320447
  H      -7.750400     -2.319198      0.833316
  H      -6.244933     -3.775514     -0.514264
  H      -3.784628     -3.477390     -0.388407
  H      -7.740203     -7.903934      5.706458
  H      -8.699188     -6.638993      4.928933
  H      -7.520996     -7.574967      3.971557
  H      -5.896246     -6.557124      5.843847
  H      -6.001342     -4.204986      5.300824
  H      -7.097321     -3.733194      3.047524
  H      -8.044214     -5.193906      3.260259
  H      -9.170440     -2.469024      2.908177
  H     -10.833388     -1.123361      4.157009
  H     -11.133387     -1.468773      6.610699
  H      -9.757897     -3.178583      7.788100
  H      -8.108553     -4.540493      6.529752
  H      -3.074296     -6.945271      8.426294
  H      -4.213271     -6.942181      7.057348
  H      -4.760267     -6.475500      8.692064
  H      -4.421991     -4.482695      7.498207
  H      -2.525273     -3.596659      6.764643
  H      -0.353710     -4.959604      6.748087
  H      -1.109434     -6.008585      7.960456
  H      -1.418110     -5.199009     10.267566
  H      -0.891260     -3.478910     11.981643
  H       0.030204     -1.267504     11.296453
  H       0.436932     -0.795774      8.876884
  H      -0.069192     -2.526286      7.173627
  N      -4.015673     -2.634503      4.872313
  H      -3.649859     -2.191788      5.720229
  H      -4.712535     -2.010489      4.450885
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5813.025039827898
  N      -2.182676     -3.701188      2.681846
  C      -1.603382     -4.616890      1.700660
  C      -1.551699     -5.999649      2.316330
  N      -2.829443     -6.241305      3.026089
  C      -3.932878     -6.545476      2.080343
  C      -5.262749     -6.336468      2.784586
  N      -5.160622     -5.184390      3.671809
  Mo     -3.461223     -4.308926      4.051198
  N      -2.591178     -5.260472      5.515861
  C      -1.992994     -6.581487      5.293079
  C      -2.683408     -7.243990      4.111472
  H      -2.101127     -7.225331      6.178677
  H      -0.906503     -6.491205      5.107987
  H      -3.690959     -7.565616      4.406727
  H      -2.127830     -8.128463      3.755735
  H      -6.059495     -6.199121      2.032947
  H      -5.532964     -7.231888      3.369630
  H      -3.836628     -5.845013      1.240899
  H      -3.844860     -7.572038      1.685005
  H      -0.581738     -4.311318      1.436414
  H      -2.184827     -4.617796      0.761529
  H      -0.748495     -6.030956      3.063557
  H      -1.362643     -6.787942      1.568069
  C       0.513846     -1.918867      1.554551
  N      -0.443655     -1.916940      2.652944
  C      -1.839292     -2.243443      2.485874
  C      -2.393739     -1.725097      1.145591
  C      -3.889226     -1.889260      1.048904
  C      -4.742331     -1.050930      1.786611
  C      -6.128593     -1.202704      1.722674
  C      -6.686334     -2.197752      0.913600
  C      -5.850720     -3.034660      0.172968
  C      -4.464031     -2.877972      0.243211
  C      -7.680109     -7.104177      4.967965
  N      -6.680877     -6.134705      5.392793
  C      -6.336036     -4.978881      4.601581
  C      -7.518957     -4.402949      3.815922
  C      -8.508893     -3.601059      4.633326
  C      -9.284483     -2.626396      3.986045
  C     -10.214743     -1.861732      4.689894
  C     -10.383653     -2.054831      6.063788
  C      -9.616809     -3.017864      6.719426
  C      -8.687432     -3.786075      6.011165
  C      -3.930464     -6.396890      7.974146
  N      -3.597113     -4.993174      7.775329
  C      -2.491939     -4.679030      6.889003
  C      -1.125197     -4.989671      7.541825
  C      -0.797176     -3.987383      8.618003
  C      -1.032438     -4.254024      9.972648
  C      -0.746668     -3.295353     10.948383
  C      -0.225866     -2.051757     10.581604
  C       0.011388     -1.773794      9.232316
  C      -0.271244     -2.736404      8.262300
  H       0.641443     -2.879941      1.021288
  H       1.493476     -1.638839      1.963522
  H       0.244682     -1.157118      0.809474
  H      -0.071318     -2.330135      3.505507
  H      -2.388168     -1.736695      3.289903
  H      -1.902394     -2.234433      0.304418
  H      -2.128002     -0.658760      1.079042
  H      -4.313940     -0.254737      2.400827
  H      -6.778815     -0.536911      2.293477
  H      -7.770000     -2.307492      0.848014
  H      -6.280147     -3.801508     -0.474382
  H      -3.815985     -3.519122     -0.359887
  H      -7.706947     -7.907223      5.716708
  H      -8.679105     -6.642584      4.952533
  H      -7.509745     -7.571759      3.979758
  H      -5.870893     -6.551099      5.845704
  H      -5.992167     -4.198236      5.295837
  H      -7.098855     -3.746709      3.040324
  H      -8.042326     -5.206297      3.272342
  H      -9.153046     -2.464356      2.913467
  H     -10.805678     -1.108940      4.165737
  H     -11.108607     -1.457471      6.619018
  H      -9.742358     -3.177250      7.791851
  H      -8.098216     -4.543774      6.531006
  H      -3.083315     -6.934841      8.422954
  H      -4.212287     -6.936841      7.045929
  H      -4.771977     -6.466646      8.675241
  H      -4.427283     -4.475244      7.483081
  H      -2.524713     -3.588758      6.761642
  H      -0.354129     -4.949690      6.758307
  H      -1.118772     -6.007534      7.957386
  H      -1.445820     -5.221994     10.265241
  H      -0.930724     -3.520914     12.000594
  H      -0.000815     -1.304638     11.344593
  H       0.424560     -0.807744      8.934797
  H      -0.071601     -2.518705      7.208614
  N      -4.010360     -2.623372      4.862579
  H      -3.632129     -2.167993      5.698770
  H      -4.716438     -2.005888      4.445375
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5813.025147141989
  N      -2.176817     -3.700416      2.671549
  C      -1.591619     -4.619047      1.697319
  C      -1.543465     -6.000751      2.317308
  N      -2.822264     -6.239882      3.026878
  C      -3.926515     -6.540605      2.080733
  C      -5.255283     -6.329732      2.786253
  N      -5.150130     -5.178797      3.676578
  Mo     -3.447680     -4.304819      4.050607
  N      -2.578520     -5.257947      5.513878
  C      -1.983396     -6.581300      5.293756
  C      -2.676324     -7.243152      4.112068
  H      -2.095905     -7.224191      6.179302
  H      -0.896416     -6.496095      5.109975
  H      -3.683755     -7.563219      4.409421
  H      -2.122999     -8.128372      3.754980
  H      -6.053618     -6.190634      2.036997
  H      -5.525457     -7.224885      3.372105
  H      -3.829511     -5.835713      1.244560
  H      -3.839300     -7.565110      1.680183
  H      -0.568833     -4.313697      1.436890
  H      -2.167313     -4.623806      0.754406
  H      -0.741024     -6.032141      3.065616
  H      -1.352623     -6.789460      1.569916
  C       0.502045     -1.909810      1.518457
  N      -0.452491     -1.903308      2.619370
  C      -1.845643     -2.240624      2.466334
  C      -2.412710     -1.737310      1.125132
  C      -3.908526     -1.899501      1.042716
  C      -4.757858     -1.047982      1.769165
  C      -6.144353     -1.194493      1.707784
  C      -6.706073     -2.197294      0.911937
  C      -5.874773     -3.049140      0.183200
  C      -4.487360     -2.898700      0.251990
  C      -7.664920     -7.099109      4.982674
  N      -6.664785     -6.128320      5.401899
  C      -6.324343     -4.974717      4.604815
  C      -7.511139     -4.405395      3.818392
  C      -8.496722     -3.596256      4.633795
  C      -9.267449     -2.618866      3.984578
  C     -10.193364     -1.848269      4.687254
  C     -10.364636     -2.038235      6.061375
  C      -9.602314     -3.003948      6.718677
  C      -8.676301     -3.777468      6.012105
  C      -3.928529     -6.394002      7.970794
  N      -3.593767     -4.991129      7.770408
  C      -2.484672     -4.677429      6.887690
  C      -1.121362     -4.990843      7.545630
  C      -0.803052     -3.998383      8.634000
  C      -1.052207     -4.277712      9.983085
  C      -0.778917     -3.327406     10.970414
  C      -0.256896     -2.079721     10.619924
  C      -0.005623     -1.788626      9.276033
  C      -0.275932     -2.743125      8.294226
  H       0.648414     -2.879801      1.006470
  H       1.476588     -1.600296      1.919192
  H       0.215320     -1.170040      0.757210
  H      -0.069648     -2.288622      3.479796
  H      -2.390679     -1.733950      3.272571
  H      -1.930945     -2.258688      0.285548
  H      -2.141947     -0.673450      1.038900
  H      -4.325564     -0.246256      2.372525
  H      -6.791891     -0.518568      2.269595
  H      -7.790197     -2.304995      0.850641
  H      -6.307501     -3.823918     -0.452445
  H      -3.842393     -3.551832     -0.341210
  H      -7.685754     -7.903739      5.729712
  H      -8.664008     -6.637580      4.974643
  H      -7.502569     -7.564727      3.991980
  H      -5.852668     -6.542786      5.853076
  H      -5.982102     -4.187820      5.292969
  H      -7.095186     -3.756744      3.034432
  H      -8.038410     -5.213873      3.285894
  H      -9.134799     -2.459980      2.911632
  H     -10.780059     -1.093102      4.161628
  H     -11.087016     -1.436501      6.615211
  H      -9.729115     -3.161093      7.791410
  H      -8.088647     -4.535359      6.533132
  H      -3.084107     -6.929017      8.427254
  H      -4.203587     -6.936860      7.042797
  H      -4.775332     -6.461398      8.665694
  H      -4.422992     -4.473963      7.473514
  H      -2.516625     -3.587220      6.760217
  H      -0.346635     -4.940646      6.766242
  H      -1.115236     -6.012779      7.950845
  H      -1.467323     -5.248807     10.262625
  H      -0.974228     -3.561984     12.018463
  H      -0.041140     -1.338899     11.391804
  H       0.408484     -0.818696      8.992982
  H      -0.066863     -2.515068      7.244667
  N      -4.003603     -2.617058      4.857207
  H      -3.616635     -2.151494      5.682728
  H      -4.725986     -2.014392      4.448744
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5813.025215816974
  N      -2.173960     -3.699125      2.668472
  C      -1.586276     -4.618445      1.697183
  C      -1.541392     -6.000682      2.317345
  N      -2.819786     -6.238792      3.028111
  C      -3.925309     -6.537789      2.083439
  C      -5.252156     -6.326177      2.791393
  N      -5.145074     -5.174883      3.681916
  Mo     -3.439728     -4.302349      4.053385
  N      -2.567134     -5.256441      5.512964
  C      -1.974946     -6.581468      5.293093
  C      -2.671362     -7.242516      4.112498
  H      -2.089364     -7.224451      6.178250
  H      -0.888064     -6.498985      5.108483
  H      -3.678095     -7.561252      4.413703
  H      -2.120510     -8.128216      3.753015
  H      -6.052003     -6.186527      2.044035
  H      -5.521152     -7.220658      3.378769
  H      -3.828792     -5.829633      1.249616
  H      -3.838018     -7.560779      1.679326
  H      -0.562741     -4.313540      1.439252
  H      -2.159741     -4.624084      0.752682
  H      -0.737946     -6.034217      3.064642
  H      -1.352174     -6.789122      1.569277
  C       0.492061     -1.901903      1.497845
  N      -0.459242     -1.893745      2.601095
  C      -1.850319     -2.237236      2.456964
  C      -2.424577     -1.743809      1.114832
  C      -3.920342     -1.905710      1.039172
  C      -4.769613     -1.049379      1.758659
  C      -6.156347     -1.194627      1.695988
  C      -6.718648     -2.200286      0.904302
  C      -5.887285     -3.058628      0.182780
  C      -4.499333     -2.910162      0.253306
  C      -7.658563     -7.092601      4.994801
  N      -6.657919     -6.120562      5.410079
  C      -6.318742     -4.969792      4.608131
  C      -7.508087     -4.406329      3.819507
  C      -8.494296     -3.594674      4.631336
  C      -9.262356     -2.617278      3.979157
  C     -10.187783     -1.843935      4.679432
  C     -10.361302     -2.030645      6.053509
  C      -9.601215     -2.996615      6.713723
  C      -8.676048     -3.773329      6.009842
  C      -3.924859     -6.385413      7.972043
  N      -3.586314     -4.984235      7.767758
  C      -2.475047     -4.675160      6.886890
  C      -1.113508     -4.992119      7.547528
  C      -0.799821     -4.007499      8.643906
  C      -1.061476     -4.295945      9.988536
  C      -0.796199     -3.352791     10.984510
  C      -0.269888     -2.103617     10.646416
  C      -0.005212     -1.803594      9.306961
  C      -0.267637     -2.751084      8.316463
  H       0.654513     -2.876942      1.000069
  H       1.462248     -1.569819      1.891055
  H       0.190527     -1.179226      0.726329
  H      -0.069528     -2.260619      3.466378
  H      -2.394780     -1.731599      3.263995
  H      -1.947880     -2.273670      0.277400
  H      -2.150966     -0.681698      1.015809
  H      -4.336098     -0.245111      2.358550
  H      -6.803391     -0.513609      2.252098
  H      -7.802263     -2.304819      0.840022
  H      -6.319724     -3.836712     -0.448645
  H      -3.854126     -3.568128     -0.334146
  H      -7.677542     -7.896629      5.742335
  H      -8.657545     -6.631181      4.989155
  H      -7.498287     -7.558806      4.003966
  H      -5.845314     -6.535030      5.860419
  H      -5.977798     -4.177869      5.291172
  H      -7.094479     -3.762972      3.030140
  H      -8.034999     -5.220345      3.294906
  H      -9.127974     -2.461168      2.906166
  H     -10.773018     -1.088994      4.151768
  H     -11.083505     -1.426267      6.604815
  H      -9.729464     -3.151354      7.786623
  H      -8.089492     -4.531912      6.532412
  H      -3.084454     -6.918600      8.438221
  H      -4.194339     -6.932015      7.044676
  H      -4.777932     -6.448159      8.659876
  H      -4.412812     -4.463667      7.469982
  H      -2.502791     -3.584857      6.755939
  H      -0.336541     -4.936504      6.770841
  H      -1.108740     -6.017141      7.944101
  H      -1.479703     -5.268618     10.257746
  H      -1.001628     -3.593855     12.029214
  H      -0.060471     -1.367902     11.424719
  H       0.412672     -0.832173      9.035326
  H      -0.048481     -2.516679      7.270377
  N      -3.998396     -2.613279      4.855659
  H      -3.599305     -2.137458      5.670233
  H      -4.726577     -2.014665      4.449412
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5813.025362453951
  N      -2.169858     -3.693007      2.659389
  C      -1.585505     -4.616046      1.689851
  C      -1.538503     -5.996525      2.314150
  N      -2.813833     -6.231771      3.030842
  C      -3.923390     -6.534793      2.092978
  C      -5.247085     -6.320052      2.805917
  N      -5.137394     -5.162786      3.688641
  Mo     -3.428801     -4.291182      4.052478
  N      -2.547999     -5.239602      5.510972
  C      -1.959584     -6.566661      5.293759
  C      -2.660642     -7.231092      4.118168
  H      -2.073298     -7.206913      6.181161
  H      -0.872993     -6.486139      5.106405
  H      -3.666281     -7.547550      4.425547
  H      -2.112235     -8.118677      3.759663
  H      -6.049546     -6.184385      2.060515
  H      -5.513531     -7.211042      3.399607
  H      -3.830916     -5.829874      1.255893
  H      -3.837126     -7.559377      1.692688
  H      -0.563023     -4.311402      1.427031
  H      -2.163508     -4.625784      0.748040
  H      -0.731125     -6.028987      3.057385
  H      -1.354403     -6.787667      1.567550
  C       0.475158     -1.882416      1.447404
  N      -0.463429     -1.880634      2.561345
  C      -1.854014     -2.230745      2.432883
  C      -2.443069     -1.747899      1.093300
  C      -3.937981     -1.922189      1.029323
  C      -4.788922     -1.084131      1.766520
  C      -6.174662     -1.242827      1.714065
  C      -6.734776     -2.243165      0.913951
  C      -5.901247     -3.083777      0.174534
  C      -4.514578     -2.922367      0.234934
  C      -7.645493     -7.068708      5.029546
  N      -6.647562     -6.087319      5.430651
  C      -6.311130     -4.947134      4.612864
  C      -7.502991     -4.398748      3.816431
  C      -8.496418     -3.584863      4.616882
  C      -9.271143     -2.621518      3.951689
  C     -10.204491     -1.847974      4.641239
  C     -10.377991     -2.019634      6.017219
  C      -9.611080     -2.971577      6.690407
  C      -8.679156     -3.749366      5.997118
  C      -3.919588     -6.364757      7.966642
  N      -3.575344     -4.965289      7.760856
  C      -2.459225     -4.660244      6.885589
  C      -1.101852     -4.988278      7.550022
  C      -0.792692     -4.024796      8.665697
  C      -1.078312     -4.335319     10.000104
  C      -0.817655     -3.414727     11.017449
  C      -0.270208     -2.166852     10.711344
  C       0.020293     -1.845535      9.382565
  C      -0.239704     -2.769919      8.370153
  H       0.649801     -2.858369      0.955490
  H       1.443880     -1.529224      1.825356
  H       0.151261     -1.172568      0.673679
  H      -0.062061     -2.242310      3.423870
  H      -2.394780     -1.722987      3.241195
  H      -1.968969     -2.277845      0.254491
  H      -2.178144     -0.684120      0.988258
  H      -4.357502     -0.284449      2.374618
  H      -6.822348     -0.575680      2.285810
  H      -7.818062     -2.356291      0.856093
  H      -6.331235     -3.858251     -0.463127
  H      -3.868515     -3.565812     -0.367077
  H      -7.661890     -7.861911      5.788384
  H      -8.646255     -6.611559      5.017889
  H      -7.482402     -7.548313      4.045970
  H      -5.832633     -6.494906      5.882415
  H      -5.971951     -4.144944      5.284648
  H      -7.091743     -3.762819      3.019817
  H      -8.023661     -5.223232      3.301804
  H      -9.136725     -2.477447      2.877036
  H     -10.796318     -1.104887      4.103666
  H     -11.105983     -1.414481      6.559734
  H      -9.739405     -3.114587      7.765000
  H      -8.088577     -4.498878      6.528641
  H      -3.085297     -6.898237      8.444167
  H      -4.181859     -6.914034      7.038497
  H      -4.779902     -6.422461      8.646160
  H      -4.397296     -4.439633      7.461192
  H      -2.479324     -3.569435      6.755817
  H      -0.319503     -4.922940      6.779347
  H      -1.102387     -6.020255      7.928126
  H      -1.511296     -5.307868     10.243981
  H      -1.042480     -3.672930     12.053682
  H      -0.063740     -1.448700     11.506324
  H       0.456978     -0.876013      9.136616
  H       0.000332     -2.519628      7.332670
  N      -3.985261     -2.598334      4.846227
  H      -3.582944     -2.117691      5.656211
  H      -4.717986     -2.004845      4.441394
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5813.025257224836
  N      -2.176752     -3.676565      2.662684
  C      -1.598433     -4.605945      1.695588
  C      -1.553702     -5.984796      2.322985
  N      -2.826838     -6.212274      3.044321
  C      -3.941478     -6.516270      2.114477
  C      -5.260474     -6.295978      2.834202
  N      -5.146553     -5.130888      3.706151
  Mo     -3.431311     -4.265421      4.063783
  N      -2.540466     -5.209935      5.519680
  C      -1.963953     -6.542341      5.304064
  C      -2.673286     -7.207018      4.134784
  H      -2.078948     -7.179585      6.193773
  H      -0.877400     -6.468241      5.113077
  H      -3.679225     -7.515584      4.449421
  H      -2.131913     -8.099595      3.777965
  H      -6.066002     -6.164519      2.091044
  H      -5.524245     -7.182396      3.435704
  H      -3.853144     -5.815876      1.273118
  H      -3.859017     -7.543229      1.719237
  H      -0.575997     -4.304019      1.428151
  H      -2.182040     -4.617986      0.757047
  H      -0.742335     -6.020309      3.061952
  H      -1.379160     -6.779455      1.577567
  C       0.467735     -1.858960      1.430368
  N      -0.470540     -1.867889      2.544115
  C      -1.860789     -2.217268      2.411370
  C      -2.430913     -1.750115      1.057724
  C      -3.923054     -1.930915      0.958588
  C      -4.795572     -1.113454      1.690948
  C      -6.178859     -1.269353      1.589949
  C      -6.715185     -2.245609      0.744605
  C      -5.858914     -3.067592      0.011174
  C      -4.475883     -2.909060      0.119251
  C      -7.616104     -7.042574      5.111894
  N      -6.630414     -6.035402      5.481385
  C      -6.316810     -4.908993      4.636529
  C      -7.525199     -4.398248      3.838992
  C      -8.537287     -3.599741      4.631353
  C      -9.348463     -2.675916      3.953246
  C     -10.302824     -1.920949      4.634819
  C     -10.458479     -2.070647      6.015457
  C      -9.655326     -2.983194      6.701699
  C      -8.704574     -3.744029      6.015948
  C      -3.915941     -6.319759      7.989849
  N      -3.560214     -4.925264      7.771048
  C      -2.443018     -4.633549      6.894050
  C      -1.087634     -4.986641      7.550602
  C      -0.762594     -4.056163      8.688075
  C      -1.081027     -4.389594     10.008756
  C      -0.804313     -3.505977     11.052862
  C      -0.203995     -2.273837     10.788287
  C       0.122544     -1.931469      9.474027
  C      -0.157867     -2.817390      8.433783
  H       0.666652     -2.834442      0.946547
  H       1.427726     -1.477333      1.802704
  H       0.125376     -1.165664      0.650836
  H      -0.068526     -2.234506      3.404653
  H      -2.411444     -1.697764      3.205904
  H      -1.937083     -2.283378      0.232749
  H      -2.168996     -0.685558      0.951923
  H      -4.382921     -0.329925      2.332939
  H      -6.841847     -0.616619      2.160474
  H      -7.796697     -2.352739      0.645441
  H      -6.268336     -3.824157     -0.661112
  H      -3.812398     -3.533304     -0.483362
  H      -7.614389     -7.816502      5.890196
  H      -8.624830     -6.603859      5.097464
  H      -7.449490     -7.543512      4.140467
  H      -5.802622     -6.423809      5.925397
  H      -5.983119     -4.088816      5.288805
  H      -7.132163     -3.765428      3.031064
  H      -8.026444     -5.244867      3.340775
  H      -9.228708     -2.549933      2.874665
  H     -10.925742     -1.210429      4.087390
  H     -11.202098     -1.478947      6.551039
  H      -9.769792     -3.108896      7.780170
  H      -8.088313     -4.466579      6.555589
  H      -3.089482     -6.853233      8.482155
  H      -4.175731     -6.878400      7.065990
  H      -4.781732     -6.362981      8.663877
  H      -4.375435     -4.389308      7.474479
  H      -2.445472     -3.541998      6.765864
  H      -0.305009     -4.916500      6.780282
  H      -1.101003     -6.027772      7.902727
  H      -1.551203     -5.351818     10.219828
  H      -1.056155     -3.782116     12.077480
  H       0.016477     -1.584787     11.604374
  H       0.604995     -0.976919      9.260438
  H       0.111598     -2.551939      7.408009
  N      -3.978827     -2.567298      4.847523
  H      -3.576340     -2.085847      5.656254
  H      -4.712315     -1.977224      4.441898
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5813.025532217061
  N      -2.167917     -3.675340      2.651417
  C      -1.591211     -4.603254      1.681938
  C      -1.544102     -5.981981      2.308927
  N      -2.815940     -6.210627      3.032906
  C      -3.933021     -6.511535      2.103988
  C      -5.251342     -6.290853      2.825361
  N      -5.134547     -5.128332      3.700405
  Mo     -3.418191     -4.265668      4.055509
  N      -2.528172     -5.213728      5.509643
  C      -1.949686     -6.545065      5.290646
  C      -2.660633     -7.207837      4.121064
  H      -2.062913     -7.183624      6.179262
  H      -0.863499     -6.470201      5.098468
  H      -3.665902     -7.518102      4.435989
  H      -2.118959     -8.099260      3.761625
  H      -6.057527     -6.156702      2.083526
  H      -5.516068     -7.178531      3.424651
  H      -3.845183     -5.810162      1.263497
  H      -3.853216     -7.538008      1.706934
  H      -0.569222     -4.300748      1.412801
  H      -2.175655     -4.614214      0.743985
  H      -0.732102     -6.016623      3.046956
  H      -1.369088     -6.775880      1.562932
  C       0.459182     -1.860255      1.393113
  N      -0.470073     -1.861666      2.514239
  C      -1.860273     -2.215738      2.397469
  C      -2.452078     -1.756763      1.051182
  C      -3.944167     -1.950474      0.978997
  C      -4.810026     -1.133218      1.721303
  C      -6.193334     -1.306045      1.653866
  C      -6.736101     -2.301548      0.835771
  C      -5.886912     -3.122932      0.093053
  C      -4.503525     -2.945705      0.166060
  C      -7.616509     -7.029268      5.104222
  N      -6.623908     -6.029222      5.472906
  C      -6.305036     -4.903229      4.628380
  C      -7.508992     -4.386174      3.829426
  C      -8.512867     -3.575631      4.620138
  C      -9.314086     -2.644717      3.940094
  C     -10.260263     -1.877879      4.619803
  C     -10.418469     -2.023089      6.000701
  C      -9.624918     -2.941985      6.688888
  C      -8.681258     -3.713830      6.005201
  C      -3.896846     -6.348363      7.974211
  N      -3.557006     -4.949292      7.759958
  C      -2.439417     -4.642204      6.888121
  C      -1.082801     -4.979363      7.549953
  C      -0.781066     -4.051976      8.697147
  C      -1.099636     -4.400776     10.014730
  C      -0.845244     -3.519240     11.066991
  C      -0.270034     -2.272265     10.813847
  C       0.053702     -1.913294      9.502981
  C      -0.201068     -2.798676      8.454822
  H       0.653843     -2.840715      0.917206
  H       1.422086     -1.475194      1.754465
  H       0.110821     -1.173525      0.609841
  H      -0.059713     -2.217605      3.375090
  H      -2.402377     -1.696694      3.198291
  H      -1.967594     -2.290172      0.220893
  H      -2.200574     -0.690653      0.936841
  H      -4.392926     -0.336507      2.343188
  H      -6.851960     -0.653805      2.230376
  H      -7.818004     -2.425012      0.765438
  H      -6.302586     -3.894021     -0.558318
  H      -3.845664     -3.572880     -0.440401
  H      -7.617504     -7.804040      5.882060
  H      -8.622321     -6.583351      5.092288
  H      -7.456966     -7.530793      4.131501
  H      -5.797830     -6.422384      5.916993
  H      -5.968885     -4.084910      5.281737
  H      -7.111250     -3.758202      3.019859
  H      -8.017864     -5.228908      3.332785
  H      -9.192040     -2.521678      2.861320
  H     -10.874146     -1.161330      4.070795
  H     -11.155954     -1.422527      6.535237
  H      -9.740922     -3.063665      7.767552
  H      -8.070507     -4.438653      6.547678
  H      -3.066410     -6.873308      8.467895
  H      -4.145156     -6.908667      7.048487
  H      -4.764494     -6.403417      8.644525
  H      -4.378719     -4.423874      7.460395
  H      -2.455645     -3.550172      6.765191
  H      -0.297648     -4.889279      6.784487
  H      -1.080108     -6.022840      7.895706
  H      -1.551770     -5.373997     10.217175
  H      -1.095967     -3.807932     12.089037
  H      -0.068263     -1.584161     11.636090
  H       0.513701     -0.945092      9.298288
  H       0.065139     -2.518848      7.431627
  N      -3.962279     -2.568892      4.846401
  H      -3.551885     -2.086400      5.651033
  H      -4.698555     -1.977696      4.446373
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5813.025594298997
  N      -2.158550     -3.674154      2.633713
  C      -1.583315     -4.605996      1.666917
  C      -1.535606     -5.982234      2.298888
  N      -2.805340     -6.207580      3.027847
  C      -3.926994     -6.508206      2.103949
  C      -5.242452     -6.283321      2.829688
  N      -5.121190     -5.117813      3.700464
  Mo     -3.401118     -4.259377      4.046977
  N      -2.510403     -5.206672      5.501256
  C      -1.931942     -6.538448      5.283181
  C      -2.647086     -7.203076      4.117189
  H      -2.042746     -7.175028      6.173258
  H      -0.846265     -6.464067      5.088202
  H      -3.651387     -7.512546      4.435945
  H      -2.106823     -8.095379      3.757652
  H      -6.051140     -6.150660      2.090373
  H      -5.506381     -7.168926      3.432554
  H      -3.841452     -5.809259      1.261303
  H      -3.851311     -7.535907      1.709220
  H      -0.561344     -4.305079      1.395721
  H      -2.167910     -4.619788      0.729290
  H      -0.721954     -6.014817      3.035064
  H      -1.362680     -6.778744      1.555252
  C       0.451313     -1.861864      1.338347
  N      -0.468607     -1.856499      2.466713
  C      -1.858619     -2.214719      2.367279
  C      -2.468029     -1.765041      1.025817
  C      -3.961456     -1.956397      0.975326
  C      -4.814659     -1.134428      1.728035
  C      -6.199256     -1.303980      1.681519
  C      -6.756010     -2.301167      0.875092
  C      -5.919855     -3.126568      0.122016
  C      -4.534961     -2.952115      0.173766
  C      -7.579874     -7.016276      5.152181
  N      -6.590516     -6.004466      5.495570
  C      -6.287902     -4.888518      4.630735
  C      -7.500850     -4.394953      3.831461
  C      -8.503552     -3.575469      4.614282
  C      -9.315304     -2.662462      3.922642
  C     -10.261200     -1.888368      4.594457
  C     -10.409070     -2.008487      5.978944
  C      -9.604944     -2.909062      6.678578
  C      -8.661001     -3.687808      6.002942
  C      -3.904788     -6.343860      7.956572
  N      -3.560016     -4.946005      7.743257
  C      -2.433292     -4.639523      6.882811
  C      -1.083103     -4.979879      7.554998
  C      -0.797879     -4.066040      8.717438
  C      -1.136567     -4.429801     10.026511
  C      -0.897918     -3.560591     11.092857
  C      -0.319478     -2.310245     10.862699
  C       0.023182     -1.936205      9.560868
  C      -0.214758     -2.809924      8.498594
  H       0.652853     -2.848314      0.877643
  H       1.412810     -1.459945      1.685120
  H       0.089210     -1.191937      0.546601
  H      -0.049050     -2.197684      3.328649
  H      -2.392273     -1.691660      3.171358
  H      -1.995504     -2.304800      0.192900
  H      -2.217567     -0.699943      0.900335
  H      -4.387021     -0.336128      2.340428
  H      -6.848141     -0.648522      2.265480
  H      -7.838971     -2.423334      0.822281
  H      -6.347086     -3.898194     -0.521021
  H      -3.887427     -3.582660     -0.440522
  H      -7.567450     -7.778653      5.942222
  H      -8.588665     -6.576883      5.143420
  H      -7.427763     -7.532498      4.185745
  H      -5.756585     -6.385916      5.935639
  H      -5.954805     -4.057492      5.269532
  H      -7.113384     -3.779306      3.007648
  H      -8.008143     -5.249562      3.354080
  H      -9.201345     -2.558840      2.840867
  H     -10.882658     -1.185745      4.036436
  H     -11.146657     -1.402641      6.507448
  H      -9.712799     -3.011029      7.760085
  H      -8.041278     -4.397464      6.555188
  H      -3.080309     -6.870066      8.458652
  H      -4.145663     -6.906225      7.030136
  H      -4.778450     -6.395455      8.619273
  H      -4.378592     -4.419206      7.437152
  H      -2.447770     -3.547203      6.763026
  H      -0.291245     -4.876445      6.797984
  H      -1.078845     -6.027557      7.888358
  H      -1.591874     -5.405291     10.211086
  H      -1.163797     -3.861170     12.107812
  H      -0.130342     -1.631442     11.695836
  H       0.484574     -0.964742      9.374257
  H       0.065575     -2.517568      7.482624
  N      -3.938102     -2.559896      4.837529
  H      -3.515753     -2.071757      5.632644
  H      -4.681370     -1.971916      4.445286
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5813.025677151629
  N      -2.152143     -3.669692      2.624018
  C      -1.582348     -4.603785      1.655743
  C      -1.535170     -5.979445      2.288209
  N      -2.801669     -6.201615      3.023633
  C      -3.929631     -6.498783      2.106076
  C      -5.241211     -6.268049      2.837327
  N      -5.113288     -5.100393      3.704636
  Mo     -3.387203     -4.251622      4.045340
  N      -2.495473     -5.203449      5.496592
  C      -1.917213     -6.534890      5.273932
  C      -2.639384     -7.198024      4.111493
  H      -2.023559     -7.172281      6.163838
  H      -0.832547     -6.460023      5.073964
  H      -3.642325     -7.506376      4.435626
  H      -2.102138     -8.090924      3.748777
  H      -6.052117     -6.134597      2.100657
  H      -5.505729     -7.151802      3.442774
  H      -3.846352     -5.801887      1.261569
  H      -3.860629     -7.527556      1.712726
  H      -0.560586     -4.305246      1.381214
  H      -2.169665     -4.616260      0.719892
  H      -0.718555     -6.013688      3.020973
  H      -1.367281     -6.776821      1.544362
  C       0.443420     -1.861635      1.296253
  N      -0.469167     -1.851168      2.430228
  C      -1.859368     -2.211256      2.343857
  C      -2.479763     -1.771450      1.004372
  C      -3.972994     -1.966472      0.964201
  C      -4.822846     -1.146822      1.724014
  C      -6.207445     -1.317628      1.685003
  C      -6.767608     -2.313586      0.879406
  C      -5.935007     -3.136378      0.119580
  C      -4.549933     -2.960654      0.163970
  C      -7.554844     -6.986211      5.211210
  N      -6.565242     -5.964976      5.523669
  C      -6.277151     -4.862889      4.635251
  C      -7.498218     -4.395060      3.834134
  C      -8.501573     -3.567370      4.607113
  C      -9.328750     -2.678696      3.902198
  C     -10.275899     -1.898118      4.564678
  C     -10.409931     -1.987600      5.952962
  C      -9.590437     -2.863514      6.665674
  C      -8.644823     -3.648428      5.999406
  C      -3.870295     -6.377828      7.956297
  N      -3.553272     -4.974418      7.738087
  C      -2.428738     -4.646532      6.883314
  C      -1.075174     -4.973975      7.554241
  C      -0.809018     -4.075393      8.732852
  C      -1.159177     -4.461997     10.032880
  C      -0.939623     -3.607676     11.115049
  C      -0.369260     -2.348804     10.910648
  C      -0.015806     -1.952025      9.618602
  C      -0.234428     -2.811276      8.540098
  H       0.655591     -2.853327      0.851505
  H       1.401448     -1.440179      1.629220
  H       0.067082     -1.210440      0.495753
  H      -0.042772     -2.183898      3.291932
  H      -2.387660     -1.682823      3.148245
  H      -2.011647     -2.314370      0.171148
  H      -2.233940     -0.706157      0.871369
  H      -4.393207     -0.348476      2.334758
  H      -6.853791     -0.664219      2.274097
  H      -7.850685     -2.437354      0.833004
  H      -6.365297     -3.906776     -0.522895
  H      -3.905198     -3.589190     -0.455478
  H      -7.531555     -7.731568      6.017239
  H      -8.564922     -6.549761      5.203837
  H      -7.412134     -7.523021      4.254401
  H      -5.723262     -6.336698      5.956689
  H      -5.946582     -4.017915      5.256970
  H      -7.120639     -3.792745      2.996091
  H      -8.002174     -5.262782      3.377317
  H      -9.225733     -2.598878      2.817236
  H     -10.908981     -1.214485      3.996343
  H     -11.148843     -1.377027      6.474259
  H      -9.687351     -2.941340      7.750180
  H      -8.012650     -4.338238      6.562507
  H      -3.039073     -6.883831      8.467897
  H      -4.091193     -6.951983      7.031936
  H      -4.747666     -6.443964      8.612658
  H      -4.381294     -4.464003      7.429427
  H      -2.457923     -3.553650      6.771796
  H      -0.284732     -4.842898      6.799982
  H      -1.051423     -6.026908      7.869959
  H      -1.608804     -5.443767     10.197546
  H      -1.214161     -3.926282     12.122255
  H      -0.194928     -1.681525     11.756230
  H       0.438784     -0.973677      9.451864
  H       0.053694     -2.500263      7.531870
  N      -3.910772     -2.550159      4.840464
  H      -3.473924     -2.058821      5.625802
  H      -4.659120     -1.962448      4.457404
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5813.025767946209
  N      -2.140618     -3.657688      2.614017
  C      -1.582698     -4.593613      1.639858
  C      -1.540611     -5.970584      2.268482
  N      -2.803149     -6.187045      3.012196
  C      -3.939989     -6.474344      2.102113
  C      -5.245965     -6.232568      2.840176
  N      -5.106289     -5.063793      3.704754
  Mo     -3.370032     -4.235515      4.042213
  N      -2.485177     -5.201327      5.489169
  C      -1.905994     -6.531108      5.255429
  C      -2.637623     -7.188274      4.095330
  H      -2.004932     -7.172885      6.142765
  H      -0.822945     -6.453886      5.048386
  H      -3.639235     -7.494983      4.425214
  H      -2.105340     -8.081478      3.725932
  H      -6.058936     -6.094648      2.106767
  H      -5.514288     -7.114128      3.447487
  H      -3.856917     -5.779407      1.255991
  H      -3.883476     -7.504189      1.709301
  H      -0.560543     -4.301146      1.360617
  H      -2.175032     -4.598724      0.707082
  H      -0.719998     -6.011829      2.996440
  H      -1.382036     -6.767368      1.521988
  C       0.446820     -1.858983      1.261256
  N      -0.463101     -1.841143      2.397001
  C      -1.854135     -2.201489      2.318955
  C      -2.480636     -1.772910      0.979300
  C      -3.971885     -1.981622      0.941239
  C      -4.828235     -1.172760      1.706422
  C      -6.211238     -1.354833      1.667046
  C      -6.763195     -2.350624      0.855453
  C      -5.924328     -3.162772      0.091175
  C      -4.540507     -2.976528      0.137058
  C      -7.502535     -6.942127      5.300032
  N      -6.516274     -5.904438      5.563515
  C      -6.261566     -4.820162      4.641776
  C      -7.501410     -4.394216      3.848175
  C      -8.503268     -3.560283      4.616074
  C      -9.366857     -2.714959      3.901492
  C     -10.313248     -1.929950      4.559705
  C     -10.410576     -1.971923      5.953418
  C      -9.554978     -2.804320      6.675504
  C      -8.609538     -3.593243      6.013464
  C      -3.851738     -6.429026      7.948497
  N      -3.564319     -5.020092      7.725619
  C      -2.438114     -4.664859      6.884958
  C      -1.082927     -4.979680      7.557653
  C      -0.835871     -4.093205      8.749205
  C      -1.204530     -4.493263     10.040591
  C      -1.004252     -3.648830     11.133759
  C      -0.434514     -2.385878     10.950271
  C      -0.062840     -1.976036      9.667695
  C      -0.262589     -2.825639      8.577745
  H       0.675345     -2.856792      0.838534
  H       1.397939     -1.412981      1.582068
  H       0.057396     -1.232428      0.447864
  H      -0.033832     -2.169496      3.258920
  H      -2.379474     -1.666165      3.121024
  H      -2.009644     -2.314507      0.146897
  H      -2.245729     -0.705634      0.842102
  H      -4.406032     -0.373252      2.320593
  H      -6.863188     -0.710342      2.259765
  H      -7.845136     -2.483160      0.808603
  H      -6.348776     -3.933137     -0.555278
  H      -3.890582     -3.597457     -0.484817
  H      -7.456517     -7.663080      6.127212
  H      -8.516142     -6.514079      5.299977
  H      -7.375202     -7.506698      4.356818
  H      -5.657554     -6.260313      5.976314
  H      -5.935125     -3.954908      5.237622
  H      -7.146791     -3.808741      2.988426
  H      -7.999879     -5.281553      3.424077
  H      -9.293169     -2.672313      2.812005
  H     -10.974331     -1.280159      3.983616
  H     -11.149285     -1.358336      6.471624
  H      -9.623012     -2.844773      7.764193
  H      -7.948524     -4.248042      6.585173
  H      -3.014703     -6.913285      8.471588
  H      -4.050069     -7.016392      7.027012
  H      -4.733743     -6.510773      8.596798
  H      -4.401453     -4.528203      7.411174
  H      -2.483908     -3.571493      6.787554
  H      -0.294472     -4.821399      6.806593
  H      -1.038623     -6.036478      7.857472
  H      -1.654999     -5.477171     10.189431
  H      -1.293290     -3.977915     12.133515
  H      -0.274732     -1.726652     11.804875
  H       0.391111     -0.994903      9.516169
  H       0.039233     -2.503485      7.577034
  N      -3.867169     -2.531354      4.848117
  H      -3.408903     -2.039391      5.620749
  H      -4.618846     -1.939324      4.478255
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5813.025832354885
  N      -2.132395     -3.651883      2.609856
  C      -1.578965     -4.590917      1.636105
  C      -1.543184     -5.968020      2.264485
  N      -2.805393     -6.178767      3.010384
  C      -3.945274     -6.458875      2.102084
  C      -5.248962     -6.208260      2.841074
  N      -5.102821     -5.038905      3.704607
  Mo     -3.359789     -4.224598      4.042594
  N      -2.482706     -5.198817      5.488855
  C      -1.904152     -6.528247      5.250084
  C      -2.641034     -7.182515      4.091409
  H      -1.998724     -7.171782      6.136556
  H      -0.822222     -6.450205      5.038208
  H      -3.642603     -7.486506      4.424032
  H      -2.112620     -8.076722      3.718931
  H      -6.061391     -6.066233      2.107999
  H      -5.522275     -7.087678      3.449421
  H      -3.858503     -5.764363      1.255958
  H      -3.895996     -7.488966      1.709056
  H      -0.555445     -4.303363      1.356176
  H      -2.171736     -4.593402      0.703578
  H      -0.721476     -6.013890      2.991029
  H      -1.389664     -6.765313      1.517481
  C       0.446859     -1.857718      1.239232
  N      -0.461868     -1.831734      2.375615
  C      -1.851915     -2.196300      2.303982
  C      -2.483130     -1.777255      0.963601
  C      -3.973729     -1.991634      0.928230
  C      -4.832803     -1.186367      1.693911
  C      -6.215268     -1.372317      1.653196
  C      -6.763916     -2.368327      0.839499
  C      -5.922400     -3.177328      0.074916
  C      -4.539014     -2.987191      0.122168
  C      -7.471699     -6.920339      5.330795
  N      -6.489175     -5.874902      5.577639
  C      -6.253707     -4.795089      4.643883
  C      -7.503771     -4.391447      3.854544
  C      -8.507780     -3.557343      4.619589
  C      -9.388136     -2.732868      3.901042
  C     -10.336546     -1.948329      4.556824
  C     -10.419562     -1.969976      5.951891
  C      -9.547895     -2.782291      6.677742
  C      -8.600197     -3.570597      6.018211
  C      -3.842526     -6.445858      7.959569
  N      -3.565412     -5.035952      7.728364
  C      -2.441970     -4.671470      6.889378
  C      -1.084850     -4.983382      7.559670
  C      -0.844246     -4.105544      8.759011
  C      -1.221865     -4.513761     10.045157
  C      -1.029239     -3.676476     11.144885
  C      -0.458039     -2.412535     10.973520
  C      -0.076936     -1.994649      9.696484
  C      -0.269164     -2.837212      8.599775
  H       0.692030     -2.860195      0.837306
  H       1.390728     -1.388900      1.548816
  H       0.045514     -1.255304      0.413763
  H      -0.030288     -2.148998      3.240710
  H      -2.376017     -1.657479      3.104474
  H      -2.012297     -2.321105      0.132555
  H      -2.252096     -0.709966      0.819963
  H      -4.413272     -0.386337      2.309388
  H      -6.869718     -0.730775      2.246297
  H      -7.845474     -2.502604      0.790504
  H      -6.344298     -3.947485     -0.573446
  H      -3.886919     -3.605016     -0.500429
  H      -7.413289     -7.636241      6.161640
  H      -8.487796     -6.498511      5.337903
  H      -7.349846     -7.489557      4.389641
  H      -5.620269     -6.227386      5.971385
  H      -5.933101     -3.919759      5.228457
  H      -7.160942     -3.813122      2.985281
  H      -7.997385     -5.288558      3.445874
  H      -9.326326     -2.706547      2.810267
  H     -11.010646     -1.314849      3.977599
  H     -11.159912     -1.356768      6.468125
  H      -9.605142     -2.807460      7.767514
  H      -7.927659     -4.210514      6.593205
  H      -2.999989     -6.921815      8.481544
  H      -4.042147     -7.041290      7.043372
  H      -4.721106     -6.529625      8.612442
  H      -4.406246     -4.548311      7.417873
  H      -2.493098     -3.578125      6.797977
  H      -0.298704     -4.811211      6.809312
  H      -1.031544     -6.042536      7.849162
  H      -1.673289     -5.498379     10.184949
  H      -1.325291     -4.011822     12.140408
  H      -0.304232     -1.758922     11.833464
  H       0.378556     -1.012958      9.554493
  H       0.040558     -2.509034      7.603488
  N      -3.841367     -2.516284      4.849129
  H      -3.365893     -2.018302      5.607420
  H      -4.600579     -1.926427      4.491316
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5813.025949038789
  N      -2.114327     -3.642178      2.605858
  C      -1.567487     -4.586952      1.634099
  C      -1.546767     -5.964762      2.261445
  N      -2.811671     -6.163894      3.006191
  C      -3.953133     -6.429240      2.096255
  C      -5.254315     -6.163176      2.833398
  N      -5.098524     -4.993612      3.696662
  Mo     -3.344708     -4.205142      4.041512
  N      -2.489762     -5.196224      5.489855
  C      -1.915706     -6.526616      5.244049
  C      -2.657263     -7.173116      4.083728
  H      -2.007564     -7.173411      6.128495
  H      -0.834781     -6.449895      5.027561
  H      -3.661408     -7.469479      4.415566
  H      -2.136412     -8.070249      3.707810
  H      -6.063623     -6.012468      2.098862
  H      -5.538084     -7.038915      3.441989
  H      -3.855637     -5.734548      1.251437
  H      -3.915810     -7.459205      1.701887
  H      -0.540719     -4.309361      1.354980
  H      -2.159246     -4.584067      0.700892
  H      -0.725473     -6.020442      2.987893
  H      -1.401072     -6.762653      1.513516
  C       0.457744     -1.862564      1.215979
  N      -0.452586     -1.816982      2.350555
  C      -1.841260     -2.187849      2.284983
  C      -2.477606     -1.780821      0.943250
  C      -3.967709     -2.001464      0.911695
  C      -4.829848     -1.200677      1.677578
  C      -6.211494     -1.392437      1.636703
  C      -6.756330     -2.390010      0.822156
  C      -5.911798     -3.194883      0.056736
  C      -4.529141     -2.998618      0.103866
  C      -7.415447     -6.879634      5.390074
  N      -6.436666     -5.821599      5.599701
  C      -6.240931     -4.751583      4.641162
  C      -7.511292     -4.390800      3.862860
  C      -8.521394     -3.562275      4.625949
  C      -9.434283     -2.776521      3.904561
  C     -10.388397     -1.998261      4.559383
  C     -10.444859     -1.987279      5.955868
  C      -9.541633     -2.762350      6.684243
  C      -8.588171     -3.544512      6.025824
  C      -3.847218     -6.475807      7.965658
  N      -3.576660     -5.064419      7.734023
  C      -2.458250     -4.685054      6.898652
  C      -1.097662     -4.995848      7.564504
  C      -0.859829     -4.124741      8.769780
  C      -1.243682     -4.536654     10.052419
  C      -1.055114     -3.703316     11.155536
  C      -0.481371     -2.439954     10.991274
  C      -0.092403     -2.018502      9.717934
  C      -0.280709     -2.857140      8.617772
  H       0.725730     -2.872603      0.849237
  H       1.391076     -1.362505      1.508540
  H       0.042734     -1.298773      0.370688
  H      -0.021817     -2.120280      3.221418
  H      -2.364302     -1.644290      3.082673
  H      -2.007751     -2.327460      0.113440
  H      -2.250196     -0.713868      0.791437
  H      -4.413267     -0.399864      2.294325
  H      -6.869071     -0.754859      2.230550
  H      -7.837509     -2.526772      0.771760
  H      -6.330543     -3.965705     -0.592876
  H      -3.874731     -3.612176     -0.520274
  H      -7.330541     -7.586560      6.226360
  H      -8.434848     -6.467392      5.417334
  H      -7.310140     -7.456734      4.451860
  H      -5.547100     -6.171001      5.948371
  H      -5.933684     -3.856423      5.203298
  H      -7.192648     -3.822675      2.977807
  H      -7.993010     -5.305296      3.480260
  H      -9.394353     -2.776591      2.812349
  H     -11.088224     -1.395183      3.978014
  H     -11.189310     -1.378428      6.471152
  H      -9.578679     -2.762915      7.775218
  H      -7.893003     -4.157313      6.603499
  H      -2.994301     -6.952164      8.470019
  H      -4.066029     -7.071134      7.053737
  H      -4.713465     -6.562417      8.634710
  H      -4.420616     -4.573810      7.438628
  H      -2.515978     -3.591590      6.818633
  H      -0.315132     -4.810110      6.813812
  H      -1.035328     -6.057071      7.843615
  H      -1.695920     -5.521109     10.187897
  H      -1.356143     -4.041381     12.148500
  H      -0.331180     -1.789576     11.854235
  H       0.366229     -1.037742      9.581459
  H       0.036599     -2.527172      7.624514
  N      -3.797704     -2.488215      4.846272
  H      -3.294631     -1.980705      5.580104
  H      -4.567744     -1.900867      4.508234
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5813.026047494362
  N      -2.096044     -3.638609      2.598668
  C      -1.556841     -4.588313      1.627752
  C      -1.549300     -5.966948      2.253831
  N      -2.815837     -6.155642      2.998891
  C      -3.960105     -6.409077      2.089416
  C      -5.257828     -6.129605      2.827261
  N      -5.092278     -4.957539      3.686846
  Mo     -3.328868     -4.193102      4.037146
  N      -2.496104     -5.199753      5.487662
  C      -1.925133     -6.530449      5.235692
  C      -2.669702     -7.169400      4.073386
  H      -2.015332     -7.180481      6.117801
  H      -0.844828     -6.454456      5.016140
  H      -3.676264     -7.458676      4.403845
  H      -2.155540     -8.069115      3.694620
  H      -6.065511     -5.972661      2.092470
  H      -5.549351     -7.000925      3.438463
  H      -3.855052     -5.714951      1.245142
  H      -3.933382     -7.439132      1.694635
  H      -0.527659     -4.320050      1.347865
  H      -2.148983     -4.580368      0.694775
  H      -0.727600     -6.031816      2.979081
  H      -1.411889     -6.765152      1.504687
  C       0.469310     -1.877095      1.188913
  N      -0.439158     -1.810936      2.324209
  C      -1.827399     -2.185314      2.267047
  C      -2.473139     -1.783283      0.928158
  C      -3.964658     -1.998137      0.910392
  C      -4.816761     -1.195719      1.684801
  C      -6.199294     -1.382888      1.656922
  C      -6.755424     -2.377689      0.846643
  C      -5.920933     -3.183887      0.071573
  C      -4.537295     -2.991953      0.105475
  C      -7.345936     -6.833690      5.470570
  N      -6.377307     -5.756709      5.630955
  C      -6.226035     -4.709628      4.634700
  C      -7.517236     -4.404473      3.866916
  C      -8.533626     -3.574545      4.619744
  C      -9.479685     -2.838161      3.889170
  C     -10.440327     -2.060636      4.535191
  C     -10.469617     -2.000122      5.931255
  C      -9.533142     -2.726087      6.668484
  C      -8.573328     -3.508026      6.019176
  C      -3.842797     -6.520974      7.961976
  N      -3.587232     -5.106584      7.734114
  C      -2.475306     -4.704349      6.903995
  C      -1.109796     -5.005582      7.566372
  C      -0.880334     -4.138186      8.776283
  C      -1.265379     -4.556300     10.056172
  C      -1.085412     -3.724928     11.162331
  C      -0.519431     -2.457675     11.003760
  C      -0.128585     -2.029862      9.733034
  C      -0.308149     -2.866476      8.629972
  H       0.748418     -2.893484      0.849253
  H       1.397796     -1.358352      1.464446
  H       0.044421     -1.341893      0.330252
  H      -0.008373     -2.106245      3.197989
  H      -2.345412     -1.638362      3.065462
  H      -2.013202     -2.334573      0.095932
  H      -2.242493     -0.717997      0.769603
  H      -4.391298     -0.397667      2.299201
  H      -6.849392     -0.744257      2.257851
  H      -7.837703     -2.509752      0.806317
  H      -6.348287     -3.952194     -0.575372
  H      -3.891121     -3.605803     -0.526814
  H      -7.230852     -7.520922      6.319610
  H      -8.370070     -6.435327      5.513639
  H      -7.253777     -7.428779      4.542363
  H      -5.467675     -6.096059      5.936735
  H      -5.935684     -3.788089      5.162988
  H      -7.225867     -3.857998      2.959058
  H      -7.984548     -5.341032      3.522228
  H      -9.461263     -2.877302      2.796962
  H     -11.166680     -1.496669      3.947071
  H     -11.218556     -1.390899      6.439388
  H      -9.548823     -2.687773      7.759343
  H      -7.852522     -4.083062      6.604723
  H      -2.977397     -6.993580      8.448129
  H      -4.075727     -7.113941      7.052123
  H      -4.696677     -6.617491      8.645627
  H      -4.437310     -4.618794      7.452913
  H      -2.546898     -3.611097      6.834986
  H      -0.330093     -4.805376      6.816442
  H      -1.035116     -6.067869      7.838005
  H      -1.711112     -5.544130     10.188103
  H      -1.387213     -4.067739     12.153427
  H      -0.376711     -1.808859     11.869215
  H       0.324680     -1.046036      9.600978
  H       0.011569     -2.532309      7.638894
  N      -3.754010     -2.468650      4.840510
  H      -3.227256     -1.955620      5.553703
  H      -4.530949     -1.880796      4.519773
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5813.026112998838
  N      -2.084519     -3.641055      2.600130
  C      -1.553341     -4.592527      1.627041
  C      -1.554962     -5.972826      2.249739
  N      -2.822870     -6.155325      2.993873
  C      -3.967824     -6.402293      2.083581
  C      -5.263597     -6.116174      2.821067
  N      -5.093372     -4.939367      3.674009
  Mo     -3.324631     -4.191337      4.035787
  N      -2.513111     -5.210760      5.489181
  C      -1.940889     -6.539799      5.232000
  C      -2.683747     -7.172662      4.066120
  H      -2.029729     -7.193555      6.111209
  H      -0.860744     -6.461336      5.011962
  H      -3.692813     -7.457470      4.392606
  H      -2.172856     -8.073643      3.686111
  H      -6.069687     -5.957648      2.085035
  H      -5.558910     -6.983567      3.436064
  H      -3.858451     -5.708296      1.239857
  H      -3.946037     -7.432369      1.688642
  H      -0.523045     -4.331281      1.345076
  H      -2.147849     -4.579166      0.695394
  H      -0.732987     -6.045663      2.973870
  H      -1.424042     -6.769925      1.498273
  C       0.484073     -1.903263      1.183876
  N      -0.421563     -1.817510      2.320721
  C      -1.811471     -2.188868      2.267269
  C      -2.462765     -1.780669      0.933013
  C      -3.957184     -1.975632      0.931602
  C      -4.788362     -1.163654      1.717832
  C      -6.173147     -1.334196      1.710184
  C      -6.753056     -2.322017      0.908309
  C      -5.939187     -3.137422      0.120612
  C      -4.553251     -2.962204      0.134323
  C      -7.295738     -6.790343      5.542832
  N      -6.340819     -5.693742      5.656255
  C      -6.224374     -4.678514      4.617730
  C      -7.529740     -4.428691      3.853514
  C      -8.558389     -3.597533      4.587849
  C      -9.531290     -2.913478      3.842032
  C     -10.505081     -2.138140      4.470879
  C     -10.519825     -2.026512      5.864015
  C      -9.556111     -2.699729      6.616148
  C      -8.583617     -3.480295      5.984372
  C      -3.822694     -6.563127      7.977462
  N      -3.585754     -5.146487      7.747094
  C      -2.488940     -4.723528      6.909551
  C      -1.112594     -5.010454      7.557780
  C      -0.881496     -4.141628      8.766406
  C      -1.248996     -4.565272     10.049306
  C      -1.067073     -3.732664     11.154738
  C      -0.516966     -2.459321     10.991957
  C      -0.143445     -2.025787      9.717626
  C      -0.324956     -2.863227      8.615684
  H       0.753802     -2.925074      0.853683
  H       1.417832     -1.389449      1.451116
  H       0.060097     -1.373459      0.321363
  H       0.006431     -2.119757      3.193586
  H      -2.323471     -1.640589      3.068488
  H      -2.018257     -2.337867      0.096457
  H      -2.219488     -0.718447      0.772696
  H      -4.344000     -0.371633      2.326641
  H      -6.806650     -0.687461      2.320122
  H      -7.837574     -2.440654      0.884445
  H      -6.384660     -3.900975     -0.519760
  H      -3.923727     -3.583391     -0.507593
  H      -7.155778     -7.452286      6.408026
  H      -8.324983     -6.406739      5.592696
  H      -7.207806     -7.407561      4.628911
  H      -5.415778     -6.022835      5.927048
  H      -5.953279     -3.730768      5.108932
  H      -7.259811     -3.906223      2.924822
  H      -7.979051     -5.386232      3.544362
  H      -9.523997     -2.992769      2.751866
  H     -11.252987     -1.615608      3.871574
  H     -11.278369     -1.417919      6.358401
  H      -9.560027     -2.620626      7.704941
  H      -7.841264     -4.014007      6.582139
  H      -2.939580     -7.029791      8.436505
  H      -4.079831     -7.154589      7.073596
  H      -4.655392     -6.668457      8.685516
  H      -4.445510     -4.664861      7.485515
  H      -2.577151     -3.630956      6.846130
  H      -0.339980     -4.802864      6.802491
  H      -1.026450     -6.072314      7.827931
  H      -1.682035     -5.558392     10.184856
  H      -1.354982     -4.079773     12.148546
  H      -0.373295     -1.809583     11.856643
  H       0.297940     -1.036919      9.582163
  H      -0.018330     -2.525191      7.621762
  N      -3.729269     -2.462859      4.839285
  H      -3.190732     -1.952773      5.545848
  H      -4.504808     -1.869289      4.526085
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5813.026149667227
  N      -2.091602     -3.643288      2.604284
  C      -1.556008     -4.593474      1.632617
  C      -1.551307     -5.972912      2.257729
  N      -2.820083     -6.159576      2.999188
  C      -3.962296     -6.413013      2.086466
  C      -5.260874     -6.135297      2.822328
  N      -5.096695     -4.957522      3.674434
  Mo     -3.332796     -4.197167      4.037793
  N      -2.515054     -5.208927      5.492656
  C      -1.942711     -6.538674      5.241028
  C      -2.680862     -7.174066      4.074175
  H      -2.036768     -7.190252      6.121265
  H      -0.861252     -6.461752      5.026105
  H      -3.690513     -7.460039      4.398022
  H      -2.167090     -8.074973      3.697909
  H      -6.067374     -5.981307      2.085675
  H      -5.551756     -7.004076      3.437623
  H      -3.856431     -5.717372      1.243656
  H      -3.932951     -7.442663      1.690818
  H      -0.527041     -4.328237      1.350437
  H      -2.150364     -4.584781      0.700646
  H      -0.730468     -6.040704      2.983558
  H      -1.415685     -6.770407      1.507490
  C       0.475506     -1.896203      1.192949
  N      -0.428792     -1.815156      2.331439
  C      -1.817827     -2.190294      2.276377
  C      -2.468975     -1.782118      0.941995
  C      -3.962851     -1.979428      0.941714
  C      -4.793537     -1.167722      1.729068
  C      -6.177977     -1.341722      1.726669
  C      -6.758057     -2.332026      0.928352
  C      -5.944406     -3.147175      0.139897
  C      -4.558991     -2.969608      0.149409
  C      -7.331367     -6.805106      5.507428
  N      -6.371524     -5.714709      5.642098
  C      -6.232780     -4.692976      4.612389
  C      -7.528253     -4.420037      3.839017
  C      -8.556353     -3.588150      4.573358
  C      -9.512350     -2.882869      3.825564
  C     -10.487448     -2.108277      4.453474
  C     -10.519964     -2.018542      5.847857
  C      -9.572250     -2.711580      6.602081
  C      -8.598719     -3.491569      5.971203
  C      -3.815959     -6.541715      7.982735
  N      -3.570942     -5.126204      7.755630
  C      -2.477478     -4.710929      6.908577
  C      -1.099235     -4.999568      7.551001
  C      -0.862633     -4.133571      8.760453
  C      -1.215358     -4.566488     10.044485
  C      -1.027390     -3.738901     11.153145
  C      -0.486196     -2.461563     10.992003
  C      -0.128229     -2.018705      9.716202
  C      -0.315705     -2.850895      8.611203
  H       0.732491     -2.916317      0.848029
  H       1.415407     -1.397499      1.466925
  H       0.057863     -1.348827      0.337888
  H       0.000631     -2.119654      3.202947
  H      -2.331917     -1.644921      3.078342
  H      -2.023268     -2.339552      0.106274
  H      -2.226840     -0.719544      0.782322
  H      -4.348664     -0.373829      2.334864
  H      -6.810572     -0.694578      2.337105
  H      -7.842337     -2.454063      0.909234
  H      -6.389868     -3.913791     -0.496872
  H      -3.929819     -3.591821     -0.492042
  H      -7.202755     -7.475412      6.367793
  H      -8.359106     -6.416496      5.551222
  H      -7.237463     -7.414289      4.588648
  H      -5.452395     -6.051799      5.923747
  H      -5.955574     -3.753176      5.114593
  H      -7.244804     -3.888822      2.919184
  H      -7.983473     -5.369408      3.512829
  H      -9.490425     -2.944750      2.734604
  H     -11.222188     -1.569160      3.852692
  H     -11.279517     -1.410677      6.341669
  H      -9.589535     -2.648656      7.691792
  H      -7.867590     -4.039203      6.569959
  H      -2.932563     -7.016322      8.432920
  H      -4.084195     -7.125022      7.077020
  H      -4.643348     -6.644142      8.697282
  H      -4.429718     -4.640198      7.498227
  H      -2.563688     -3.618318      6.838625
  H      -0.326327     -4.797514      6.794370
  H      -1.018647     -6.061790      7.822402
  H      -1.641666     -5.563061     10.177861
  H      -1.303652     -4.093298     12.147748
  H      -0.337604     -1.815491     11.858687
  H       0.305684     -1.026113      9.582722
  H      -0.022246     -2.505246      7.615935
  N      -3.753073     -2.472250      4.839815
  H      -3.226612     -1.966720      5.558562
  H      -4.522627     -1.876873      4.515832
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5813.026183471770
  N      -2.090776     -3.639774      2.601911
  C      -1.557975     -4.590463      1.628602
  C      -1.553922     -5.970239      2.252982
  N      -2.821550     -6.155779      2.996741
  C      -3.966803     -6.405746      2.086309
  C      -5.263791     -6.126454      2.825278
  N      -5.095898     -4.948536      3.676506
  Mo     -3.328773     -4.193773      4.038101
  N      -2.510103     -5.208624      5.490094
  C      -1.939924     -6.539282      5.236466
  C      -2.681558     -7.171870      4.070298
  H      -2.035637     -7.191720      6.115901
  H      -0.858320     -6.464507      5.021936
  H      -3.690834     -7.457145      4.396243
  H      -2.169726     -8.073163      3.692196
  H      -6.071972     -5.972032      2.090600
  H      -5.554322     -6.994977      3.441178
  H      -3.862704     -5.709031      1.244125
  H      -3.940346     -7.434932      1.689139
  H      -0.528957     -4.326726      1.345493
  H      -2.152998     -4.580230      0.697099
  H      -0.732485     -6.039581      2.978005
  H      -1.420118     -6.767303      1.501949
  C       0.471810     -1.887192      1.183342
  N      -0.431246     -1.809317      2.322879
  C      -1.819757     -2.186898      2.270702
  C      -2.473081     -1.783705      0.935987
  C      -3.965772     -1.987958      0.934881
  C      -4.800537     -1.182456      1.725305
  C      -6.184446     -1.361058      1.719927
  C      -6.759697     -2.349135      0.915508
  C      -5.942081     -3.158333      0.125052
  C      -4.557140     -2.976654      0.137988
  C      -7.313740     -6.786686      5.539616
  N      -6.359643     -5.689244      5.657282
  C      -6.229927     -4.679097      4.614389
  C      -7.529434     -4.422935      3.843343
  C      -8.556626     -3.584856      4.571554
  C      -9.524786     -2.900631      3.819824
  C     -10.500196     -2.121935      4.442131
  C     -10.521441     -2.007603      5.834972
  C      -9.561560     -2.679137      6.593011
  C      -8.587184     -3.462674      5.967706
  C      -3.807158     -6.546141      7.983108
  N      -3.567404     -5.130316      7.751505
  C      -2.473150     -4.712195      6.906548
  C      -1.094771     -4.997546      7.548045
  C      -0.863788     -4.141140      8.765256
  C      -1.219048     -4.586957     10.044685
  C      -1.037231     -3.769129     11.161403
  C      -0.499551     -2.488339     11.013450
  C      -0.139473     -2.032908      9.742820
  C      -0.320720     -2.855569      8.629467
  H       0.735706     -2.906747      0.841794
  H       1.408217     -1.380504      1.454508
  H       0.049736     -1.345386      0.326913
  H       0.001470     -2.109222      3.194416
  H      -2.333782     -1.640457      3.072242
  H      -2.024609     -2.341006      0.101690
  H      -2.236130     -0.720240      0.774394
  H      -4.359603     -0.389242      2.334718
  H      -6.820128     -0.718772      2.332297
  H      -7.843358     -2.474611      0.893808
  H      -6.384070     -3.923316     -0.516096
  H      -3.924675     -3.594573     -0.504502
  H      -7.177389     -7.443977      6.408900
  H      -8.343370     -6.402936      5.582175
  H      -7.220870     -7.408824      4.629288
  H      -5.437176     -6.018862      5.937200
  H      -5.954517     -3.732978      5.105239
  H      -7.253118     -3.903356      2.914792
  H      -7.982195     -5.378869      3.532969
  H      -9.512133     -2.982251      2.729970
  H     -11.244021     -1.599157      3.838214
  H     -11.281922     -1.397421      6.324628
  H      -9.569914     -2.596791      7.681494
  H      -7.845407     -3.992204      6.569706
  H      -2.924354     -7.014941      8.440434
  H      -4.066952     -7.134923      7.078322
  H      -4.637812     -6.648996      8.693836
  H      -4.427708     -4.649765      7.488878
  H      -2.563198     -3.620068      6.837536
  H      -0.323383     -4.785154      6.792792
  H      -1.007879     -6.061515      7.810892
  H      -1.643049     -5.585849     10.167396
  H      -1.315455     -4.133600     12.151820
  H      -0.355090     -1.849744     11.886327
  H       0.291184     -1.037507      9.619862
  H      -0.026627     -2.499296      7.638138
  N      -3.745843     -2.470704      4.845138
  H      -3.214583     -1.967232      5.561793
  H      -4.513742     -1.872262      4.522672
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5813.026197306138
  N      -2.095065     -3.642112      2.611977
  C      -1.564934     -4.591303      1.635330
  C      -1.562351     -5.972411      2.256558
  N      -2.830369     -6.158550      2.999216
  C      -3.974668     -6.407315      2.087444
  C      -5.271939     -6.129180      2.825471
  N      -5.104617     -4.951271      3.675970
  Mo     -3.337415     -4.197578      4.043827
  N      -2.520382     -5.214948      5.494850
  C      -1.951331     -6.545980      5.239796
  C      -2.692225     -7.176030      4.071789
  H      -2.050054     -7.199717      6.118065
  H      -0.869218     -6.472362      5.027830
  H      -3.701883     -7.461202      4.396421
  H      -2.180588     -8.077285      3.693309
  H      -6.079845     -5.975853      2.090377
  H      -5.562176     -6.997874      3.441372
  H      -3.870606     -5.709346      1.246301
  H      -3.947853     -7.435976      1.688915
  H      -0.535667     -4.328595      1.352224
  H      -2.160566     -4.577740      0.704377
  H      -0.741682     -6.043928      2.982282
  H      -1.428599     -6.767942      1.503908
  C       0.480220     -1.898595      1.206643
  N      -0.423855     -1.821955      2.345710
  C      -1.815098     -2.190035      2.288001
  C      -2.462283     -1.775403      0.953691
  C      -3.956207     -1.969756      0.947637
  C      -4.787482     -1.163246      1.741315
  C      -6.172648     -1.331688      1.731006
  C      -6.752710     -2.310205      0.918399
  C      -5.938776     -3.119828      0.124606
  C      -4.552482     -2.948259      0.142277
  C      -7.311056     -6.788567      5.548788
  N      -6.365484     -5.683101      5.661997
  C      -6.240112     -4.680169      4.610933
  C      -7.539909     -4.438099      3.836561
  C      -8.574376     -3.601289      4.555798
  C      -9.551112     -2.938078      3.796302
  C     -10.533366     -2.160437      4.409030
  C     -10.553556     -2.026747      5.800186
  C      -9.585521     -2.677376      6.565887
  C      -8.603867     -3.459444      5.950018
  C      -3.804936     -6.543816      7.997127
  N      -3.562508     -5.128584      7.762704
  C      -2.472620     -4.714942      6.909652
  C      -1.090548     -5.000669      7.541716
  C      -0.846830     -4.139583      8.752964
  C      -1.186043     -4.581034     10.038515
  C      -0.991807     -3.758780     11.149706
  C      -0.457334     -2.477787     10.990299
  C      -0.113232     -2.026949      9.713674
  C      -0.306989     -2.854049      8.605797
  H       0.731077     -2.917440      0.853475
  H       1.422567     -1.407672      1.486046
  H       0.067608     -1.340714      0.355992
  H       0.005428     -2.136186      3.213610
  H      -2.327790     -1.644068      3.090778
  H      -2.014845     -2.331098      0.117758
  H      -2.218452     -0.712494      0.798808
  H      -4.342789     -0.376599      2.356470
  H      -6.805188     -0.688762      2.346003
  H      -7.837100     -2.427511      0.892852
  H      -6.384586     -3.877046     -0.523085
  H      -3.922787     -3.566413     -0.502710
  H      -7.172815     -7.437201      6.424344
  H      -8.343363     -6.411569      5.584411
  H      -7.210532     -7.418007      4.644212
  H      -5.440527     -6.006489      5.941453
  H      -5.969088     -3.729614      5.095344
  H      -7.265763     -3.923558      2.904602
  H      -7.985546     -5.399442      3.532543
  H      -9.539426     -3.034965      2.707600
  H     -11.283275     -1.653672      3.799047
  H     -11.319857     -1.417986      6.282578
  H      -9.593204     -2.580097      7.653117
  H      -7.856017     -3.972958      6.558166
  H      -2.919799     -7.015443      8.446929
  H      -4.074476     -7.131639      7.094657
  H      -4.629387     -6.643712      8.715445
  H      -4.423359     -4.647099      7.503361
  H      -2.561866     -3.622986      6.838283
  H      -0.325030     -4.793693      6.779174
  H      -1.003884     -6.063825      7.808034
  H      -1.607449     -5.579813     10.169981
  H      -1.257693     -4.119854     12.144736
  H      -0.302651     -1.835744     11.858819
  H       0.314696     -1.031570      9.581438
  H      -0.025688     -2.501046      7.609550
  N      -3.753629     -2.477067      4.855689
  H      -3.227520     -1.982092      5.582026
  H      -4.515452     -1.872780      4.529347
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5813.026210465876
  N      -2.092673     -3.641132      2.611649
  C      -1.563984     -4.592128      1.636011
  C      -1.563595     -5.972652      2.258598
  N      -2.832167     -6.156326      3.000934
  C      -3.976520     -6.403805      2.089126
  C      -5.273444     -6.123408      2.826833
  N      -5.105290     -4.943513      3.674608
  Mo     -3.335792     -4.193660      4.043970
  N      -2.520157     -5.211506      5.495319
  C      -1.954075     -6.544064      5.241802
  C      -2.695795     -7.173321      4.073920
  H      -2.056192     -7.196824      6.120472
  H      -0.871507     -6.473450      5.031508
  H      -3.705760     -7.456820      4.398756
  H      -2.185546     -8.075594      3.696022
  H      -6.081454     -5.971594      2.091654
  H      -5.564101     -6.990526      3.444863
  H      -3.871678     -5.705586      1.248266
  H      -3.950674     -7.432391      1.690436
  H      -0.534159     -4.331412      1.352791
  H      -2.159375     -4.578620      0.704913
  H      -0.743450     -6.044682      2.984899
  H      -1.430386     -6.768858      1.506554
  C       0.479874     -1.899719      1.198161
  N      -0.421104     -1.821718      2.339642
  C      -1.812385     -2.189434      2.286175
  C      -2.462672     -1.776921      0.952754
  C      -3.956686     -1.970706      0.950680
  C      -4.785618     -1.164037      1.746749
  C      -6.170866     -1.331992      1.740128
  C      -6.753417     -2.309959      0.928592
  C      -5.941984     -3.119465      0.132187
  C      -4.555429     -2.948650      0.146467
  C      -7.303551     -6.772869      5.564203
  N      -6.362671     -5.662248      5.667987
  C      -6.241577     -4.668451      4.606728
  C      -7.542719     -4.439031      3.830603
  C      -8.583534     -3.605173      4.544115
  C      -9.566092     -2.956061      3.779884
  C     -10.554621     -2.181891      4.386803
  C     -10.575779     -2.037831      5.776910
  C      -9.602573     -2.675029      6.547283
  C      -8.614474     -3.453526      5.937167
  C      -3.802291     -6.532099      8.003899
  N      -3.556048     -5.117797      7.766410
  C      -2.467093     -4.709317      6.909575
  C      -1.084908     -4.999938      7.538171
  C      -0.838154     -4.146276      8.754005
  C      -1.172187     -4.597088     10.037673
  C      -0.975239     -3.782437     11.153824
  C      -0.443236     -2.499581     11.001305
  C      -0.104383     -2.039397      9.726703
  C      -0.300820     -2.859013      8.613712
  H       0.729237     -2.918936      0.845098
  H       1.423119     -1.409106      1.474906
  H       0.065608     -1.342060      0.348180
  H       0.011079     -2.133290      3.207157
  H      -2.322708     -1.642479      3.089777
  H      -2.017568     -2.335115      0.117210
  H      -2.218416     -0.714610      0.794441
  H      -4.338839     -0.377764      2.360910
  H      -6.801450     -0.689160      2.357181
  H      -7.837925     -2.426798      0.905994
  H      -6.389818     -3.876160     -0.514711
  H      -3.927550     -3.567240     -0.499871
  H      -7.162204     -7.412994      6.445539
  H      -8.337334     -6.399766      5.596658
  H      -7.200687     -7.410035      4.665304
  H      -5.435589     -5.981644      5.945316
  H      -5.974337     -3.712827      5.083060
  H      -7.271760     -3.927915      2.895769
  H      -7.982165     -5.404871      3.532217
  H      -9.553818     -3.061346      2.691997
  H     -11.308639     -1.685795      3.773123
  H     -11.347098     -1.431926      6.254854
  H      -9.611413     -2.570340      7.633810
  H      -7.863630     -3.957893      6.549073
  H      -2.916800     -7.005886      8.450800
  H      -4.077489     -7.120099      7.103358
  H      -4.623906     -6.628168      8.725930
  H      -4.416094     -4.634231      7.508101
  H      -2.552891     -3.617172      6.837092
  H      -0.320482     -4.790187      6.775216
  H      -0.999367     -6.064686      7.798509
  H      -1.591425     -5.597510     10.163586
  H      -1.237106     -4.150825     12.147216
  H      -0.286314     -1.863246     11.873607
  H       0.321562     -1.042463      9.600270
  H      -0.023519     -2.498702      7.618973
  N      -3.751298     -2.472874      4.855250
  H      -3.225015     -1.980200      5.583046
  H      -4.511964     -1.867047      4.529082
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5813.026223954274
  N      -2.090949     -3.643593      2.612791
  C      -1.563615     -4.596208      1.638141
  C      -1.564620     -5.975954      2.262596
  N      -2.834064     -6.157895      3.004054
  C      -3.977565     -6.405184      2.091501
  C      -5.274561     -6.122862      2.828040
  N      -5.106958     -4.940500      3.672617
  Mo     -3.335614     -4.193262      4.044432
  N      -2.519729     -5.209830      5.496443
  C      -1.957885     -6.544716      5.246049
  C      -2.699678     -7.173699      4.078011
  H      -2.065252     -7.195592      6.125570
  H      -0.874547     -6.478427      5.038675
  H      -3.710006     -7.455757      4.402728
  H      -2.190336     -8.077023      3.701418
  H      -6.082538     -5.973892      2.092349
  H      -5.565387     -6.988183      3.448592
  H      -3.871646     -5.706832      1.250837
  H      -3.951935     -7.433761      1.692883
  H      -0.533435     -4.337029      1.354608
  H      -2.159058     -4.583117      0.707073
  H      -0.745251     -6.047293      2.989875
  H      -1.430848     -6.773072      1.511616
  C       0.479327     -1.903739      1.190340
  N      -0.415618     -1.827797      2.336846
  C      -1.807789     -2.192065      2.289185
  C      -2.462315     -1.776802      0.958585
  C      -3.957152     -1.965047      0.963003
  C      -4.779208     -1.156177      1.763927
  C      -6.165040     -1.319028      1.764093
  C      -6.755233     -2.293485      0.953788
  C      -5.950933     -3.104644      0.151981
  C      -4.563457     -2.939438      0.160096
  C      -7.299202     -6.762191      5.573969
  N      -6.365445     -5.644681      5.671232
  C      -6.246063     -4.660670      4.599690
  C      -7.546631     -4.444077      3.819292
  C      -8.595416     -3.613342      4.524808
  C      -9.585609     -2.983713      3.754020
  C     -10.581782     -2.213147      4.352757
  C     -10.602984     -2.052567      5.741118
  C      -9.622466     -2.670523      6.517843
  C      -8.626784     -3.445834      5.915920
  C      -3.802756     -6.512928      8.011702
  N      -3.547672     -5.100437      7.770881
  C      -2.458461     -4.702493      6.908892
  C      -1.076583     -5.000166      7.534246
  C      -0.824669     -4.152058      8.752957
  C      -1.145894     -4.611907     10.036581
  C      -0.944032     -3.802890     11.155808
  C      -0.419964     -2.516445     11.006389
  C      -0.093879     -2.047134      9.731879
  C      -0.295118     -2.861286      8.615690
  H       0.720659     -2.921986      0.829143
  H       1.426823     -1.420950      1.466203
  H       0.064779     -1.337600      0.346064
  H       0.020881     -2.141180      3.201589
  H      -2.313214     -1.644992      3.095756
  H      -2.022706     -2.337210      0.121562
  H      -2.214690     -0.715583      0.798217
  H      -4.326262     -0.372436      2.376863
  H      -6.790202     -0.674823      2.385148
  H      -7.840318     -2.406201      0.936749
  H      -6.404858     -3.858435     -0.494033
  H      -3.940988     -3.559699     -0.489836
  H      -7.159089     -7.391723      6.463110
  H      -8.335247     -6.394765      5.596337
  H      -7.187705     -7.408811      4.682868
  H      -5.436961     -5.957709      5.951472
  H      -5.983314     -3.699953      5.068152
  H      -7.276737     -3.936014      2.882410
  H      -7.979308     -5.414263      3.525342
  H      -9.573548     -3.102316      2.667498
  H     -11.341688     -1.732476      3.734062
  H     -11.379925     -1.448938      6.212727
  H      -9.631314     -2.553114      7.603083
  H      -7.870705     -3.936071      6.533047
  H      -2.918290     -6.992048      8.454937
  H      -4.086290     -7.099919      7.113262
  H      -4.621429     -6.602062      8.737961
  H      -4.405211     -4.612881      7.511454
  H      -2.537114     -3.609986      6.833273
  H      -0.313249     -4.789751      6.770162
  H      -0.993522     -6.066129      7.790098
  H      -1.558776     -5.615336     10.159970
  H      -1.196006     -4.178331     12.149095
  H      -0.259293     -1.884235     11.881017
  H       0.325795     -1.047235      9.608182
  H      -0.027458     -2.493832      7.620929
  N      -3.753667     -2.473480      4.856108
  H      -3.231074     -1.985606      5.589765
  H      -4.510496     -1.864420      4.527271
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5813.026234363228
  N      -2.089254     -3.647205      2.615538
  C      -1.564701     -4.600429      1.640159
  C      -1.566478     -5.979853      2.265294
  N      -2.836210     -6.160853      3.006646
  C      -3.979246     -6.407900      2.093792
  C      -5.275972     -6.123517      2.829422
  N      -5.108766     -4.939115      3.671265
  Mo     -3.335792     -4.194733      4.045692
  N      -2.519037     -5.210671      5.497831
  C      -1.960806     -6.547362      5.249213
  C      -2.702926     -7.175959      4.081092
  H      -2.071464     -7.196887      6.129369
  H      -0.877021     -6.484214      5.043305
  H      -3.713415     -7.457151      4.405992
  H      -2.194249     -8.079920      3.705126
  H      -6.083810     -5.976697      2.093190
  H      -5.567270     -6.987252      3.451955
  H      -3.872228     -5.710019      1.252845
  H      -3.954494     -7.436673      1.695673
  H      -0.534548     -4.342545      1.355374
  H      -2.161573     -4.586533      0.709947
  H      -0.747190     -6.050792      2.992722
  H      -1.432790     -6.777525      1.514885
  C       0.480303     -1.910677      1.184239
  N      -0.407387     -1.838322      2.336700
  C      -1.801435     -2.196083      2.294913
  C      -2.459818     -1.774690      0.968056
  C      -3.955810     -1.953852      0.979271
  C      -4.768635     -1.141067      1.785478
  C      -6.155356     -1.295388      1.792861
  C      -6.755850     -2.264652      0.983857
  C      -5.960908     -3.079243      0.176278
  C      -4.572245     -2.923031      0.177742
  C      -7.296409     -6.750460      5.587433
  N      -6.368794     -5.626928      5.675139
  C      -6.251444     -4.654181      4.592587
  C      -7.550922     -4.452351      3.807088
  C      -8.608875     -3.624857      4.502924
  C      -9.609621     -3.021235      3.724843
  C     -10.614183     -2.254222      4.313837
  C     -10.633559     -2.070963      5.699489
  C      -9.642990     -2.663404      6.483274
  C      -8.638809     -3.435401      5.891137
  C      -3.802430     -6.497869      8.021092
  N      -3.539745     -5.087316      7.775315
  C      -2.450276     -4.699627      6.908660
  C      -1.068457     -5.003766      7.531020
  C      -0.811051     -4.158029      8.750233
  C      -1.117852     -4.623372     10.035237
  C      -0.910768     -3.816386     11.154927
  C      -0.395972     -2.526368     11.004524
  C      -0.084236     -2.051431      9.728519
  C      -0.290569     -2.863663      8.611894
  H       0.711062     -2.927262      0.811660
  H       1.433304     -1.438640      1.459619
  H       0.065814     -1.332917      0.347846
  H       0.033081     -2.158386      3.196979
  H      -2.300810     -1.648945      3.105209
  H      -2.027318     -2.336567      0.128268
  H      -2.206851     -0.714768      0.807503
  H      -4.307465     -0.361140      2.397208
  H      -6.773446     -0.648332      2.417983
  H      -7.841727     -2.370652      0.972974
  H      -6.422930     -3.829092     -0.468582
  H      -3.957014     -3.546299     -0.476209
  H      -7.159493     -7.366857      6.486231
  H      -8.334305     -6.387910      5.597657
  H      -7.175832     -7.409128      4.706375
  H      -5.439101     -5.932904      5.959211
  H      -5.993869     -3.687566      5.051651
  H      -7.281405     -3.948013      2.867999
  H      -7.975892     -5.427387      3.518087
  H      -9.599464     -3.158116      2.640412
  H     -11.382316     -1.794129      3.689644
  H     -11.416885     -1.469718      6.163476
  H      -9.650442     -2.528515      7.566499
  H      -7.875681     -3.906943      6.514170
  H      -2.918609     -6.980852      8.461320
  H      -4.093821     -7.085621      7.125734
  H      -4.618155     -6.579955      8.751486
  H      -4.394969     -4.596560      7.514024
  H      -2.521136     -3.606749      6.830510
  H      -0.306528     -4.793757      6.765260
  H      -0.987367     -6.070340      7.784471
  H      -1.523563     -5.629692     10.159503
  H      -1.151578     -4.196100     12.149358
  H      -0.231481     -1.895648     11.879518
  H       0.328188     -1.048644      9.603866
  H      -0.033777     -2.491742      7.615916
  N      -3.755466     -2.476591      4.859610
  H      -3.237540     -1.994150      5.600191
  H      -4.507887     -1.863664      4.527900
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661742-I6KY/orca E -5813.026250391135
  N      -2.086164     -3.655843      2.615657
  C      -1.565537     -4.610214      1.639551
  C      -1.567902     -5.988801      2.266561
  N      -2.837730     -6.168227      3.008357
  C      -3.980428     -6.416313      2.095599
  C      -5.276705     -6.128870      2.830088
  N      -5.109808     -4.941745      3.668094
  Mo     -3.335546     -4.199405      4.043825
  N      -2.517117     -5.212623      5.497238
  C      -1.963554     -6.551841      5.252403
  C      -2.705531     -7.181368      4.084561
  H      -2.077898     -7.198632      6.134163
  H      -0.879229     -6.492767      5.047895
  H      -3.716328     -7.461497      4.409401
  H      -2.197266     -8.086299      3.710393
  H      -6.084495     -5.984619      2.093324
  H      -5.568758     -6.990317      3.455515
  H      -3.872068     -5.720502      1.253111
  H      -3.956876     -7.445959      1.699679
  H      -0.535592     -4.354124      1.352698
  H      -2.164579     -4.595724      0.710623
  H      -0.748352     -6.058356      2.993831
  H      -1.434549     -6.787935      1.517643
  C       0.484975     -1.927027      1.171914
  N      -0.391976     -1.859456      2.332905
  C      -1.789269     -2.205614      2.299753
  C      -2.453051     -1.773302      0.979082
  C      -3.950989     -1.933699      1.002372
  C      -4.746004     -1.109904      1.814873
  C      -6.134366     -1.246663      1.835354
  C      -6.754507     -2.208598      1.032446
  C      -5.977353     -3.033598      0.218066
  C      -4.586730     -2.895645      0.207215
  C      -7.292178     -6.743481      5.596806
  N      -6.371953     -5.613473      5.676029
  C      -6.256543     -4.651923      4.583525
  C      -7.554740     -4.465115      3.792982
  C      -8.622156     -3.642169      4.480157
  C      -9.638386     -3.071627      3.697058
  C     -10.651336     -2.309363      4.277578
  C     -10.664121     -2.097770      5.659334
  C      -9.658637     -2.657779      6.447889
  C      -8.645824     -3.425165      5.864344
  C      -3.803427     -6.480493      8.026588
  N      -3.533153     -5.072091      7.775462
  C      -2.442045     -4.696220      6.905448
  C      -1.061468     -5.006258      7.528125
  C      -0.801784     -4.159994      8.746554
  C      -1.090869     -4.630143     10.033632
  C      -0.881778     -3.822218     11.152406
  C      -0.382951     -2.526452     10.998762
  C      -0.088910     -2.046443      9.720342
  C      -0.296957     -2.859664      8.604847
  H       0.698459     -2.940896      0.781994
  H       1.446689     -1.472670      1.446496
  H       0.071666     -1.331255      0.347621
  H       0.053434     -2.189742      3.186722
  H      -2.278886     -1.658186      3.115866
  H      -2.033941     -2.338513      0.134693
  H      -2.188912     -0.716160      0.818268
  H      -4.269058     -0.335739      2.421872
  H      -6.738846     -0.590996      2.464760
  H      -7.841690     -2.300986      1.032552
  H      -6.454717     -3.778139     -0.421768
  H      -3.985462     -3.527639     -0.451389
  H      -7.161140     -7.345799      6.505967
  H      -8.332131     -6.386920      5.591549
  H      -7.159178     -7.414677      4.726915
  H      -5.441549     -5.910005      5.967459
  H      -6.004470     -3.679283      5.032752
  H      -7.285655     -3.963564      2.852127
  H      -7.971661     -5.444757      3.507982
  H      -9.634028     -3.231241      2.615679
  H     -11.431664     -1.875436      3.649763
  H     -11.453983     -1.499936      6.116573
  H      -9.660991     -2.501042      7.528192
  H      -7.871807     -3.872720      6.491628
  H      -2.920912     -6.966430      8.465995
  H      -4.100362     -7.069682      7.134003
  H      -4.617873     -6.555517      8.759186
  H      -4.385504     -4.578638      7.509546
  H      -2.503482     -3.602992      6.823506
  H      -0.299120     -4.798029      6.762155
  H      -0.982938     -6.072830      7.781804
  H      -1.484452     -5.641041     10.160697
  H      -1.108783     -4.205646     12.148672
  H      -0.217345     -1.895044     11.873056
  H       0.311007     -1.038964      9.592744
  H      -0.053733     -2.483600      7.606992
  N      -3.758572     -2.482914      4.859314
  H      -3.248908     -2.006286      5.609423
  H      -4.505029     -1.865650      4.522007
