94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.149599224972
  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
  N      -5.260646     -2.122706      6.136519
  H      -5.130172     -1.202291      5.739669
  H      -6.243171     -2.275217      6.318350
  H      -4.742792     -2.193272      7.001692
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.188479257245
  N      -3.330196     -3.580903      2.194497
  C      -2.874151     -4.542910      1.193377
  C      -2.553022     -5.931633      1.799158
  N      -3.582408     -6.315980      2.787109
  C      -4.819644     -6.810238      2.139168
  C      -6.043773     -6.538200      3.025276
  N      -5.963320     -5.175307      3.548886
  Mo     -4.111656     -4.494608      3.832776
  N      -3.161645     -5.386253      5.449513
  C      -2.373932     -6.507872      4.972829
  C      -3.078480     -7.241495      3.815621
  H      -2.194383     -7.266002      5.759663
  H      -1.360818     -6.188722      4.636884
  H      -3.946259     -7.759524      4.241910
  H      -2.399531     -7.994396      3.390707
  H      -6.947066     -6.694210      2.416205
  H      -6.079625     -7.276561      3.850614
  H      -4.946920     -6.233415      1.217891
  H      -4.749818     -7.878676      1.892759
  H      -1.990671     -4.190732      0.647651
  H      -3.679058     -4.657861      0.450986
  H      -1.591528     -5.879711      2.327500
  H      -2.464589     -6.681707      0.998482
  C      -0.364119     -3.418938      3.781006
  N      -1.756584     -3.002601      3.913425
  C      -2.451635     -2.532100      2.648731
  C      -1.515728     -1.872230      1.622175
  C      -2.248826     -1.284784      0.435762
  C      -3.404081     -0.514910      0.592023
  C      -4.024173      0.065136     -0.510113
  C      -3.494642     -0.108514     -1.785037
  C      -2.346663     -0.874564     -1.952771
  C      -1.732223     -1.458908     -0.849836
  C      -6.672342     -6.170517      6.670296
  N      -6.276360     -4.982975      5.919002
  C      -6.918449     -4.779780      4.577377
  C      -8.329643     -5.352189      4.439883
  C      -9.346703     -4.695538      5.347770
  C     -10.669932     -5.147008      5.294368
  C     -11.652130     -4.575165      6.092243
  C     -11.326015     -3.539829      6.965004
  C     -10.013772     -3.088628      7.032507
  C      -9.028727     -3.661124      6.228833
  C      -3.909021     -4.610877      8.596159
  N      -3.610337     -3.913928      7.351988
  C      -2.560982     -4.477383      6.464173
  C      -1.368708     -5.046635      7.236666
  C      -0.664340     -4.025322      8.105150
  C      -0.037968     -4.450825      9.280524
  C       0.671910     -3.563308     10.081038
  C       0.765407     -2.223428      9.718524
  C       0.142007     -1.785091      8.555556
  C      -0.564812     -2.677285      7.752152
  H      -0.179933     -4.145890      2.971327
  H      -0.044678     -3.874558      4.725419
  H       0.275743     -2.547802      3.609177
  H      -2.332789     -3.859377      3.938421
  H      -3.105579     -1.724642      3.010673
  H      -0.753062     -2.575809      1.268713
  H      -0.990288     -1.069839      2.160600
  H      -3.822568     -0.364666      1.587987
  H      -4.917578      0.663017     -0.361261
  H      -3.973833      0.357675     -2.639051
  H      -1.920163     -1.013604     -2.940499
  H      -0.828545     -2.047606     -0.981970
  H      -6.071466     -6.210266      7.585345
  H      -7.723640     -6.105481      6.967613
  H      -6.521914     -7.119717      6.127938
  H      -5.328575     -5.133842      5.542071
  H      -7.020185     -3.685451      4.478202
  H      -8.620840     -5.193985      3.392362
  H      -8.336621     -6.435477      4.615781
  H     -10.922053     -5.952999      4.611361
  H     -12.672862     -4.937335      6.031608
  H     -12.087349     -3.088056      7.591334
  H      -9.738030     -2.286886      7.710759
  H      -7.995223     -3.305295      6.310952
  H      -3.126487     -4.443131      9.345355
  H      -4.036173     -5.702910      8.477421
  H      -4.851803     -4.196050      8.982104
  H      -4.413616     -4.092834      6.762388
  H      -2.208414     -3.612379      5.920818
  H      -0.639835     -5.438830      6.510019
  H      -1.668387     -5.902787      7.858715
  H      -0.108441     -5.498411      9.560880
  H       1.154524     -3.922302     10.983883
  H       1.320867     -1.523920     10.333718
  H       0.203305     -0.743639      8.255340
  H      -1.042838     -2.309115      6.841567
  N      -4.825063     -3.007784      5.086103
  N      -5.307154     -2.029114      5.943584
  H      -5.191109     -1.107889      5.513777
  H      -6.303116     -2.184598      6.135708
  H      -4.772904     -2.067739      6.828509
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.215414627920
  N      -3.337015     -3.559511      2.186082
  C      -2.882600     -4.531768      1.181164
  C      -2.546680     -5.907888      1.792304
  N      -3.576237     -6.292202      2.796169
  C      -4.823019     -6.797830      2.155313
  C      -6.033961     -6.528150      3.049618
  N      -5.951878     -5.157233      3.565574
  Mo     -4.102982     -4.462846      3.833718
  N      -3.150897     -5.344685      5.445202
  C      -2.354512     -6.479521      4.976737
  C      -3.062687     -7.216702      3.836253
  H      -2.179058     -7.233725      5.767001
  H      -1.344040     -6.164008      4.643499
  H      -3.933065     -7.731889      4.267273
  H      -2.388148     -7.975369      3.408823
  H      -6.943436     -6.689711      2.447675
  H      -6.063898     -7.260571      3.879377
  H      -4.956940     -6.227556      1.227044
  H      -4.747170     -7.869243      1.913277
  H      -2.005515     -4.174568      0.624575
  H      -3.692224     -4.659243      0.442740
  H      -1.581252     -5.849835      2.315658
  H      -2.460776     -6.668829      0.997665
  C      -0.334650     -3.344270      3.749146
  N      -1.736862     -2.938046      3.884886
  C      -2.454977     -2.490473      2.620043
  C      -1.532868     -1.844762      1.578836
  C      -2.271732     -1.279848      0.384178
  C      -3.433036     -0.506512      0.526872
  C      -4.060539      0.050699     -0.588785
  C      -3.533658     -0.149414     -1.866902
  C      -2.379707     -0.918692     -2.022230
  C      -1.757885     -1.479563     -0.904355
  C      -6.697480     -6.161645      6.710920
  N      -6.294346     -4.969156      5.957621
  C      -6.923759     -4.764428      4.601302
  C      -8.325235     -5.348768      4.448065
  C      -9.361625     -4.706357      5.350273
  C     -10.686584     -5.164413      5.273306
  C     -11.688060     -4.605108      6.065658
  C     -11.381314     -3.575044      6.959463
  C     -10.067990     -3.117242      7.053510
  C      -9.065172     -3.677335      6.254816
  C      -3.907999     -4.613488      8.602211
  N      -3.598253     -3.879701      7.372241
  C      -2.540685     -4.446935      6.482040
  C      -1.372021     -5.054142      7.259770
  C      -0.654248     -4.064019      8.154773
  C      -0.054636     -4.524864      9.336182
  C       0.667926     -3.664056     10.163463
  C       0.801302     -2.316399      9.822150
  C       0.204628     -1.843438      8.652303
  C      -0.514571     -2.708789      7.823465
  H      -0.138949     -4.081571      2.947593
  H      -0.004087     -3.782769      4.700561
  H       0.290757     -2.462710      3.562222
  H      -2.291994     -3.803850      3.925881
  H      -3.116194     -1.685327      2.980523
  H      -0.767591     -2.552394      1.230219
  H      -1.004320     -1.031625      2.101915
  H      -3.851382     -0.334762      1.520302
  H      -4.959969      0.652343     -0.451446
  H      -4.019384      0.298363     -2.734358
  H      -1.954913     -1.078868     -3.013903
  H      -0.849070     -2.072498     -1.028693
  H      -6.105828     -6.198815      7.634815
  H      -7.754842     -6.096158      6.997404
  H      -6.540940     -7.115322      6.173750
  H      -5.336699     -5.120594      5.593554
  H      -7.030618     -3.672929      4.496566
  H      -8.606587     -5.189567      3.394770
  H      -8.331589     -6.436262      4.617488
  H     -10.927957     -5.967542      4.573957
  H     -12.711188     -4.973787      5.984733
  H     -12.159875     -3.134125      7.582434
  H      -9.808906     -2.320191      7.752048
  H      -8.035457     -3.322500      6.363879
  H      -3.121724     -4.476636      9.357115
  H      -4.052490     -5.701544      8.455863
  H      -4.847686     -4.194964      8.997024
  H      -4.419108     -4.021348      6.775252
  H      -2.160368     -3.572402      5.948860
  H      -0.642109     -5.452379      6.537180
  H      -1.701678     -5.913358      7.864074
  H      -0.155768     -5.579278      9.602857
  H       1.129769     -4.049694     11.073095
  H       1.367487     -1.637770     10.460781
  H       0.298474     -0.793757      8.370161
  H      -0.969481     -2.315375      6.912406
  N      -4.755712     -2.999956      4.995470
  N      -5.234095     -2.026554      5.864059
  H      -5.127748     -1.091884      5.436824
  H      -6.240082     -2.173626      6.077360
  H      -4.676827     -2.064414      6.756229
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.233635519904
  N      -3.341497     -3.538816      2.187593
  C      -2.893212     -4.519434      1.180521
  C      -2.546193     -5.887758      1.793535
  N      -3.573282     -6.272246      2.808499
  C      -4.827588     -6.782604      2.175737
  C      -6.025704     -6.512291      3.079540
  N      -5.938704     -5.135907      3.589577
  Mo     -4.093690     -4.433494      3.841988
  N      -3.139670     -5.311898      5.437488
  C      -2.337737     -6.455997      4.976426
  C      -3.052989     -7.198476      3.852386
  H      -2.164225     -7.203026      5.772808
  H      -1.329486     -6.142410      4.642627
  H      -3.924825     -7.710280      4.286179
  H      -2.386112     -7.961703      3.419213
  H      -6.941284     -6.674627      2.485942
  H      -6.051898     -7.240151      3.912780
  H      -4.965674     -6.217359      1.243929
  H      -4.747941     -7.854971      1.935284
  H      -2.023086     -4.158033      0.614625
  H      -3.707324     -4.653465      0.447543
  H      -1.578082     -5.828204      2.312538
  H      -2.465408     -6.656824      1.005045
  C      -0.302779     -3.272144      3.719864
  N      -1.711585     -2.877439      3.861800
  C      -2.454435     -2.452589      2.599495
  C      -1.545892     -1.823856      1.541738
  C      -2.290996     -1.281019      0.341449
  C      -3.452914     -0.504213      0.474159
  C      -4.088417      0.029519     -0.649641
  C      -3.570135     -0.198127     -1.928407
  C      -2.415560     -0.970786     -2.074546
  C      -1.785733     -1.507380     -0.947522
  C      -6.728963     -6.148347      6.740607
  N      -6.307465     -4.954057      5.995060
  C      -6.920033     -4.743991      4.629451
  C      -8.315587     -5.331164      4.458765
  C      -9.367576     -4.703379      5.354576
  C     -10.692412     -5.159941      5.248396
  C     -11.709041     -4.614148      6.033135
  C     -11.419107     -3.599035      6.951181
  C     -10.106016     -3.143767      7.076983
  C      -9.089017     -3.690391      6.285267
  C      -3.890756     -4.660644      8.600677
  N      -3.593526     -3.885601      7.388060
  C      -2.527150     -4.427420      6.490894
  C      -1.369365     -5.052600      7.266737
  C      -0.653160     -4.085558      8.188227
  C      -0.071166     -4.574574      9.368319
  C       0.649308     -3.734793     10.221075
  C       0.798401     -2.380748      9.907338
  C       0.219465     -1.879995      8.738238
  C      -0.497671     -2.724101      7.884731
  H      -0.100150     -4.017571      2.926541
  H       0.037902     -3.693862      4.676097
  H       0.309028     -2.383401      3.517817
  H      -2.244881     -3.753555      3.919521
  H      -3.120496     -1.650742      2.959475
  H      -0.781377     -2.536008      1.197675
  H      -1.011757     -1.001990      2.046806
  H      -3.867015     -0.310344      1.465524
  H      -4.988771      0.634330     -0.521590
  H      -4.062381      0.229957     -2.803870
  H      -1.997726     -1.152786     -3.067011
  H      -0.876925     -2.104266     -1.066306
  H      -6.151959     -6.190093      7.673898
  H      -7.790927     -6.075374      7.010783
  H      -6.571125     -7.103285      6.205402
  H      -5.343767     -5.111815      5.652082
  H      -7.025151     -3.653145      4.521148
  H      -8.588684     -5.165039      3.403176
  H      -8.323777     -6.421028      4.618294
  H     -10.924392     -5.951777      4.530657
  H     -12.731797     -4.982023      5.927831
  H     -12.210699     -3.170068      7.568600
  H      -9.861889     -2.360228      7.797813
  H      -8.061101     -3.344212      6.425422
  H      -3.101691     -4.533671      9.354637
  H      -4.023858     -5.745196      8.424351
  H      -4.834162     -4.265489      9.009835
  H      -4.421919     -4.012380      6.794815
  H      -2.138938     -3.542653      5.970892
  H      -0.634944     -5.441843      6.544118
  H      -1.711243     -5.920744      7.851264
  H      -0.184257     -5.633843      9.616150
  H       1.097057     -4.141196     11.130450
  H       1.362834     -1.719404     10.567688
  H       0.327117     -0.824210      8.479722
  H      -0.938271     -2.309535      6.976350
  N      -4.683176     -2.999033      4.911797
  N      -5.156101     -2.035129      5.790399
  H      -5.058456     -1.093705      5.370698
  H      -6.162617     -2.175547      6.020083
  H      -4.583424     -2.073325      6.681845
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.244646828675
  N      -3.341584     -3.517938      2.201832
  C      -2.906322     -4.502423      1.190063
  C      -2.549897     -5.868850      1.797824
  N      -3.570390     -6.258363      2.820400
  C      -4.831371     -6.766080      2.196707
  C      -6.015282     -6.496922      3.114527
  N      -5.920691     -5.119216      3.625534
  Mo     -4.079400     -4.410661      3.861416
  N      -3.116307     -5.295296      5.427713
  C      -2.313934     -6.445085      4.968685
  C      -3.042924     -7.191034      3.859155
  H      -2.138037     -7.183416      5.771987
  H      -1.309209     -6.132730      4.626896
  H      -3.913876     -7.700667      4.296853
  H      -2.386974     -7.956974      3.413710
  H      -6.938416     -6.654049      2.531130
  H      -6.037089     -7.225609      3.946902
  H      -4.974713     -6.201062      1.265554
  H      -4.750294     -7.837601      1.951420
  H      -2.043880     -4.136838      0.615041
  H      -3.726619     -4.636268      0.464124
  H      -1.578782     -5.811650      2.311361
  H      -2.476737     -6.641536      1.011931
  C      -0.262348     -3.195629      3.689335
  N      -1.676491     -2.819005      3.844487
  C      -2.449676     -2.416690      2.589261
  C      -1.558189     -1.806592      1.509834
  C      -2.315039     -1.287181      0.307362
  C      -3.474198     -0.506676      0.436443
  C      -4.124360      0.000494     -0.690377
  C      -3.624784     -0.258898     -1.970151
  C      -2.472832     -1.035267     -2.113059
  C      -1.828109     -1.544150     -0.982357
  C      -6.768801     -6.149674      6.769033
  N      -6.319516     -4.955155      6.038424
  C      -6.908152     -4.730358      4.664800
  C      -8.301679     -5.310061      4.465381
  C      -9.371952     -4.691822      5.345624
  C     -10.696493     -5.135588      5.196309
  C     -11.729399     -4.597574      5.963782
  C     -11.457228     -3.603136      6.908750
  C     -10.144517     -3.161834      7.078665
  C      -9.111463     -3.700676      6.303876
  C      -3.866002     -4.708015      8.599249
  N      -3.584437     -3.909359      7.396557
  C      -2.508948     -4.421865      6.493815
  C      -1.353995     -5.054061      7.266080
  C      -0.646629     -4.102470      8.210198
  C      -0.078584     -4.611136      9.388068
  C       0.631804     -3.785982     10.262478
  C       0.784805     -2.427539      9.973333
  C       0.220345     -1.907434      8.805992
  C      -0.487138     -2.736705      7.931411
  H      -0.056240     -3.945844      2.901627
  H       0.092489     -3.601686      4.647278
  H       0.334303     -2.299886      3.472355
  H      -2.185370     -3.709455      3.920835
  H      -3.119152     -1.619011      2.951193
  H      -0.797068     -2.523888      1.168681
  H      -1.015081     -0.976732      1.992254
  H      -3.876197     -0.288237      1.427785
  H      -5.023083      0.608500     -0.566693
  H      -4.129217      0.146383     -2.849359
  H      -2.070032     -1.242563     -3.106671
  H      -0.922337     -2.145903     -1.099962
  H      -6.212513     -6.201761      7.714208
  H      -7.834980     -6.065169      7.017220
  H      -6.611050     -7.103600      6.232925
  H      -5.348474     -5.122543      5.727381
  H      -7.006587     -3.638654      4.555278
  H      -8.560512     -5.132028      3.408033
  H      -8.316327     -6.401818      4.610279
  H     -10.917352     -5.911293      4.457635
  H     -12.751501     -4.955551      5.824323
  H     -12.262547     -3.181320      7.513008
  H      -9.916088     -2.396359      7.823469
  H      -8.084038     -3.372799      6.483995
  H      -3.074760     -4.578551      9.349588
  H      -3.984078     -5.790355      8.403946
  H      -4.812416     -4.335261      9.019394
  H      -4.419937     -4.028727      6.814753
  H      -2.121637     -3.528815      5.984652
  H      -0.613541     -5.429276      6.542510
  H      -1.698348     -5.932302      7.832897
  H      -0.195307     -5.673698      9.619200
  H       1.067824     -4.206610     11.170976
  H       1.340689     -1.778189     10.652340
  H       0.332408     -0.847280      8.568607
  H      -0.916922     -2.306714      7.024987
  N      -4.616195     -2.984395      4.874141
  N      -5.080554     -2.034524      5.770905
  H      -4.992404     -1.085877      5.365877
  H      -6.083210     -2.175795      6.017048
  H      -4.496689     -2.079593      6.656529
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.252891290882
  N      -3.337527     -3.499369      2.221500
  C      -2.916099     -4.483894      1.204038
  C      -2.551167     -5.850288      1.804220
  N      -3.564280     -6.248633      2.830796
  C      -4.829545     -6.751523      2.214484
  C      -6.001308     -6.486595      3.145990
  N      -5.900360     -5.110385      3.662387
  Mo     -4.063578     -4.394056      3.884453
  N      -3.086915     -5.287814      5.417244
  C      -2.285604     -6.439828      4.958444
  C      -3.029119     -7.188244      3.860662
  H      -2.104485     -7.168771      5.768593
  H      -1.285254     -6.127416      4.605143
  H      -3.897208     -7.697687      4.303087
  H      -2.383301     -7.954620      3.401315
  H      -6.931412     -6.636979      2.572241
  H      -6.017985     -7.219497      3.974712
  H      -4.978661     -6.184095      1.286050
  H      -4.747129     -7.821247      1.961278
  H      -2.060610     -4.114638      0.621261
  H      -3.742192     -4.615290      0.484521
  H      -1.577557     -5.794585      2.312969
  H      -2.483611     -6.623664      1.018562
  C      -0.221806     -3.115272      3.660052
  N      -1.641216     -2.763309      3.830739
  C      -2.444611     -2.384241      2.584609
  C      -1.571564     -1.792478      1.482008
  C      -2.343594     -1.298536      0.279033
  C      -3.499941     -0.515627      0.407697
  C      -4.169032     -0.037296     -0.719484
  C      -3.692366     -0.329908     -1.999940
  C      -2.543023     -1.108771     -2.142519
  C      -1.879001     -1.587643     -1.011123
  C      -6.810979     -6.164302      6.788674
  N      -6.330515     -4.970500      6.076587
  C      -6.892066     -4.725156      4.697534
  C      -8.286926     -5.289767      4.466138
  C      -9.373482     -4.674846      5.327963
  C     -10.698342     -5.095889      5.131269
  C     -11.744974     -4.558666      5.878603
  C     -11.486944     -3.587850      6.850574
  C     -10.174106     -3.170322      7.067814
  C      -9.127060     -3.708385      6.313212
  C      -3.837867     -4.752158      8.599545
  N      -3.571813     -3.938643      7.403084
  C      -2.490421     -4.423400      6.495277
  C      -1.333939     -5.058844      7.262010
  C      -0.637443     -4.119307      8.226044
  C      -0.080238     -4.643248      9.401386
  C       0.617747     -3.829200     10.294553
  C       0.769119     -2.467093     10.027208
  C       0.216218     -1.932027      8.862038
  C      -0.479437     -2.750061      7.969108
  H      -0.011923     -3.868240      2.876459
  H       0.149204     -3.506088      4.618109
  H       0.358008     -2.211867      3.429483
  H      -2.122193     -3.669256      3.926400
  H      -3.117944     -1.591297      2.948118
  H      -0.813606     -2.514402      1.144339
  H      -1.020144     -0.954139      1.939640
  H      -3.885878     -0.272097      1.399637
  H      -5.065964      0.572802     -0.597409
  H      -4.212531      0.050597     -2.880371
  H      -2.158583     -1.342446     -3.136972
  H      -0.976504     -2.193434     -1.129314
  H      -6.277790     -6.228911      7.746242
  H      -7.880868     -6.067302      7.013003
  H      -6.653178     -7.116117      6.249914
  H      -5.351929     -5.147839      5.804011
  H      -6.980503     -3.631626      4.590368
  H      -8.529073     -5.097056      3.407677
  H      -8.311693     -6.383187      4.594163
  H     -10.909855     -5.852706      4.371224
  H     -12.766956     -4.898825      5.702473
  H     -12.303724     -3.167319      7.439162
  H      -9.958379     -2.425007      7.835793
  H      -8.099881     -3.406333      6.534113
  H      -3.044462     -4.618138      9.345922
  H      -3.943390     -5.832945      8.390756
  H      -4.785520     -4.397803      9.029609
  H      -4.414884     -4.049907      6.834307
  H      -2.107577     -3.522793      5.996676
  H      -0.587966     -5.417278      6.535735
  H      -1.675591     -5.948093      7.812217
  H      -0.196815     -5.708490      9.617359
  H       1.044242     -4.260813     11.201795
  H       1.314383     -1.826682     10.722232
  H       0.328063     -0.868411      8.643096
  H      -0.900807     -2.307894      7.064423
  N      -4.568123     -2.949953      4.876019
  N      -5.024501     -2.015988      5.794271
  H      -4.946833     -1.059582      5.408061
  H      -6.021265     -2.165978      6.054013
  H      -4.433300     -2.072782      6.672394
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.259631314623
  N      -3.331680     -3.484565      2.245860
  C      -2.919200     -4.466186      1.222833
  C      -2.546738     -5.831850      1.816433
  N      -3.555277     -6.241707      2.842758
  C      -4.821160     -6.741377      2.229233
  C      -5.986041     -6.483350      3.169596
  N      -5.882731     -5.109989      3.693303
  Mo     -4.052302     -4.383136      3.907845
  N      -3.060563     -5.282146      5.408741
  C      -2.259405     -6.435124      4.953095
  C      -3.013107     -7.186189      3.864020
  H      -2.072401     -7.153891      5.770248
  H      -1.263435     -6.120961      4.589039
  H      -3.877755     -7.697219      4.310315
  H      -2.373861     -7.951069      3.393029
  H      -6.920744     -6.628458      2.602462
  H      -5.998163     -7.221561      3.993713
  H      -4.974625     -6.170853      1.303675
  H      -4.735545     -7.809043      1.967890
  H      -2.068615     -4.093728      0.635233
  H      -3.748600     -4.595658      0.506831
  H      -1.572220     -5.774296      2.323438
  H      -2.479325     -6.604480      1.029950
  C      -0.188185     -3.029491      3.639826
  N      -1.614135     -2.709366      3.823893
  C      -2.443703     -2.355444      2.586843
  C      -1.587550     -1.779658      1.463494
  C      -2.374719     -1.312075      0.260030
  C      -3.530481     -0.529232      0.388697
  C      -4.218801     -0.079363     -0.738163
  C      -3.762758     -0.402224     -2.018456
  C      -2.613785     -1.181138     -2.160973
  C      -1.930230     -1.630695     -1.029758
  C      -6.857310     -6.192054      6.793847
  N      -6.346175     -4.997898      6.103138
  C      -6.878933     -4.728367      4.722501
  C      -8.276978     -5.273875      4.459885
  C      -9.376436     -4.657492      5.303658
  C     -10.701938     -5.050314      5.061414
  C     -11.759066     -4.508552      5.789676
  C     -11.511191     -3.561246      6.786844
  C     -10.197977     -3.172508      7.048738
  C      -9.139946     -3.715293      6.313728
  C      -3.813665     -4.770121      8.605504
  N      -3.551912     -3.951981      7.411177
  C      -2.473090     -4.424443      6.498447
  C      -1.315018     -5.066896      7.257962
  C      -0.621325     -4.139218      8.235471
  C      -0.072406     -4.675885      9.408545
  C       0.620603     -3.872068     10.314153
  C       0.775301     -2.507900     10.061682
  C       0.231429     -1.960449      8.898437
  C      -0.459694     -2.768232      7.993385
  H       0.029486     -3.783870      2.859981
  H       0.198244     -3.404875      4.597953
  H       0.372669     -2.116989      3.398190
  H      -2.060944     -3.629942      3.938149
  H      -3.123417     -1.568547      2.950056
  H      -0.830235     -2.504485      1.131439
  H      -1.031634     -0.931955      1.897611
  H      -3.901138     -0.263112      1.380724
  H      -5.115438      0.530911     -0.617103
  H      -4.298676     -0.045817     -2.899182
  H      -2.245819     -1.438544     -3.155505
  H      -1.029114     -2.238110     -1.148314
  H      -6.348047     -6.270032      7.763548
  H      -7.930655     -6.084516      6.993972
  H      -6.697442     -7.140722      6.250649
  H      -5.360625     -5.184241      5.872924
  H      -6.955596     -3.632667      4.622088
  H      -8.501165     -5.065589      3.400651
  H      -8.314344     -6.368767      4.570685
  H     -10.906467     -5.787926      4.281210
  H     -12.781327     -4.826617      5.578891
  H     -12.336692     -3.137377      7.360150
  H      -9.991733     -2.446634      7.837352
  H      -8.113297     -3.441506      6.570744
  H      -3.016789     -4.640164      9.348464
  H      -3.923103     -5.849256      8.389684
  H      -4.757812     -4.417046      9.043172
  H      -4.403474     -4.045442      6.854785
  H      -2.089676     -3.520123      6.007799
  H      -0.568264     -5.413688      6.526859
  H      -1.655528     -5.963933      7.795568
  H      -0.192658     -5.742514      9.614004
  H       1.039650     -4.312846     11.220133
  H       1.315894     -1.875605     10.767270
  H       0.346736     -0.894965      8.692034
  H      -0.874003     -2.316156      7.090141
  N      -4.540179     -2.915260      4.891346
  N      -4.993270     -2.001535      5.832894
  H      -4.928775     -1.035539      5.469802
  H      -5.983893     -2.168254      6.099697
  H      -4.398643     -2.072918      6.705108
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.265089344763
  N      -3.322630     -3.476675      2.266193
  C      -2.919045     -4.453548      1.235910
  C      -2.539092     -5.817030      1.824253
  N      -3.543073     -6.237276      2.850711
  C      -4.809091     -6.734665      2.239183
  C      -5.969617     -6.484294      3.186601
  N      -5.865548     -5.114612      3.717912
  Mo     -4.041057     -4.376995      3.925598
  N      -3.029013     -5.280812      5.395611
  C      -2.226839     -6.432641      4.941370
  C      -2.991058     -7.185169      3.861480
  H      -2.031914     -7.143593      5.762655
  H      -1.235988     -6.115113      4.566048
  H      -3.850310     -7.698995      4.314560
  H      -2.356873     -7.947132      3.378776
  H      -6.908095     -6.625773      2.625219
  H      -5.976101     -7.228022      4.005950
  H      -4.967458     -6.160663      1.316695
  H      -4.720782     -7.800449      1.970407
  H      -2.072945     -4.079938      0.642997
  H      -3.752270     -4.581208      0.523852
  H      -1.563593     -5.754943      2.329130
  H      -2.469763     -6.588597      1.036669
  C      -0.156278     -2.946308      3.613004
  N      -1.589070     -2.662223      3.811060
  C      -2.442523     -2.333745      2.584286
  C      -1.603827     -1.770977      1.440947
  C      -2.408223     -1.328292      0.239406
  C      -3.564843     -0.547092      0.371361
  C      -4.274259     -0.123733     -0.752901
  C      -3.839086     -0.472954     -2.033665
  C      -2.689143     -1.250209     -2.179338
  C      -1.984191     -1.672751     -1.050678
  C      -6.893762     -6.220755      6.796684
  N      -6.354819     -5.028256      6.123010
  C      -6.862769     -4.733782      4.743707
  C      -8.266751     -5.254779      4.456275
  C      -9.371318     -4.627801      5.285172
  C     -10.699333     -4.986877      5.006907
  C     -11.760115     -4.432011      5.720190
  C     -11.513313     -3.504470      6.736360
  C     -10.197937     -3.148823      7.032580
  C      -9.135795     -3.705216      6.313469
  C      -3.788794     -4.831807      8.603643
  N      -3.540368     -3.994647      7.419264
  C      -2.456335     -4.431901      6.502571
  C      -1.289823     -5.070803      7.254149
  C      -0.613858     -4.150839      8.251271
  C      -0.068679     -4.698035      9.421338
  C       0.606550     -3.899020     10.344710
  C       0.746784     -2.529417     10.113181
  C       0.207093     -1.971722      8.952706
  C      -0.466470     -2.774670      8.030136
  H       0.070925     -3.701210      2.836376
  H       0.246838     -3.306131      4.570340
  H       0.383050     -2.023765      3.360780
  H      -1.999645     -3.595101      3.945125
  H      -3.128803     -1.552301      2.946381
  H      -0.845846     -2.496889      1.113534
  H      -1.045951     -0.913788      1.853075
  H      -3.919256     -0.261532      1.363936
  H      -5.171433      0.485389     -0.629897
  H      -4.392048     -0.138696     -2.912578
  H      -2.337733     -1.528067     -3.174383
  H      -1.083279     -2.280037     -1.171818
  H      -6.403308     -6.310633      7.775443
  H      -7.969096     -6.102090      6.978415
  H      -6.734872     -7.167421      6.249687
  H      -5.364031     -5.223189      5.931165
  H      -6.924607     -3.635971      4.652227
  H      -8.473883     -5.033026      3.396364
  H      -8.320730     -6.350322      4.553667
  H     -10.903253     -5.708048      4.211348
  H     -12.784283     -4.724114      5.482640
  H     -12.341922     -3.070152      7.297273
  H      -9.993764     -2.438422      7.835762
  H      -8.108533     -3.460324      6.595914
  H      -2.994391     -4.698438      9.348550
  H      -3.882160     -5.909638      8.373366
  H      -4.737768     -4.499681      9.046949
  H      -4.393971     -4.083475      6.865648
  H      -2.082529     -3.515423      6.027119
  H      -0.536279     -5.390869      6.518116
  H      -1.617884     -5.983277      7.773280
  H      -0.178623     -5.768716      9.610919
  H       1.022252     -4.347541     11.248443
  H       1.272733     -1.900884     10.833102
  H       0.311643     -0.902015      8.763002
  H      -0.877630     -2.314449      7.129479
  N      -4.519901     -2.891110      4.906297
  N      -4.967791     -1.994950      5.869399
  H      -4.917116     -1.020425      5.527020
  H      -5.952764     -2.180149      6.141094
  H      -4.369712     -2.078553      6.737644
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.269976118708
  N      -3.312987     -3.471984      2.293113
  C      -2.913165     -4.443027      1.255785
  C      -2.528881     -5.804418      1.840968
  N      -3.533220     -6.233401      2.863570
  C      -4.796414     -6.729266      2.247626
  C      -5.958091     -6.487416      3.196003
  N      -5.858212     -5.121964      3.735125
  Mo     -4.039365     -4.372624      3.944306
  N      -3.005814     -5.276747      5.387806
  C      -2.204748     -6.431270      4.940122
  C      -2.976367     -7.184625      3.866989
  H      -2.004727     -7.134493      5.766194
  H      -1.217423     -6.113493      4.556017
  H      -3.832349     -7.699681      4.324808
  H      -2.345520     -7.944745      3.376653
  H      -6.897357     -6.627261      2.635749
  H      -5.961018     -7.236723      4.010598
  H      -4.955731     -6.151924      1.327450
  H      -4.704476     -7.793408      1.972896
  H      -2.068604     -4.069144      0.661225
  H      -3.747225     -4.568355      0.544121
  H      -1.554906     -5.736914      2.348130
  H      -2.452976     -6.574903      1.052667
  C      -0.133834     -2.859040      3.605366
  N      -1.574457     -2.616653      3.810915
  C      -2.444895     -2.314131      2.591416
  C      -1.618820     -1.760467      1.433461
  C      -2.435564     -1.341056      0.231826
  C      -3.595329     -0.563955      0.363461
  C      -4.320741     -0.165291     -0.759946
  C      -3.898854     -0.536194     -2.039287
  C      -2.745655     -1.309132     -2.184568
  C      -2.024431     -1.706704     -1.056774
  C      -6.947639     -6.254866      6.789058
  N      -6.380226     -5.064387      6.134345
  C      -6.859394     -4.744350      4.755761
  C      -8.266639     -5.243032      4.441508
  C      -9.374908     -4.607191      5.257892
  C     -10.704434     -4.932321      4.946509
  C     -11.767101     -4.365722      5.648258
  C     -11.520449     -3.459763      6.684150
  C     -10.203830     -3.137322      7.011952
  C      -9.139483     -3.705916      6.305247
  C      -3.768933     -4.844343      8.610283
  N      -3.518126     -4.003815      7.428687
  C      -2.439003     -4.434301      6.507230
  C      -1.267468     -5.077301      7.249132
  C      -0.591778     -4.164577      8.253076
  C      -0.050054     -4.718081      9.421930
  C       0.623348     -3.923903     10.351233
  C       0.765257     -2.553066     10.126692
  C       0.229704     -1.989244      8.966996
  C      -0.442235     -2.787312      8.038754
  H       0.110043     -3.612346      2.832289
  H       0.282906     -3.202404      4.562985
  H       0.380329     -1.924367      3.345877
  H      -1.947656     -3.560613      3.963496
  H      -3.140004     -1.538261      2.948785
  H      -0.856793     -2.484829      1.112775
  H      -1.063886     -0.893641      1.828734
  H      -3.939077     -0.262472      1.355055
  H      -5.220205      0.440683     -0.637466
  H      -4.464787     -0.222324     -2.917585
  H      -2.404785     -1.603652     -3.178586
  H      -1.121725     -2.311529     -1.177586
  H      -6.477923     -6.357293      7.776994
  H      -8.024876     -6.124597      6.950615
  H      -6.789144     -7.199273      6.237886
  H      -5.384594     -5.265211      5.981323
  H      -6.907582     -3.644713      4.675874
  H      -8.454337     -5.007479      3.380977
  H      -8.335571     -6.338990      4.525024
  H     -10.908004     -5.635791      4.135105
  H     -12.792514     -4.631579      5.386117
  H     -12.350654     -3.016103      7.235490
  H     -10.000670     -2.443690      7.830040
  H      -8.112074     -3.489331      6.610347
  H      -2.972066     -4.719747      9.354061
  H      -3.871890     -5.920703      8.376389
  H      -4.713955     -4.506651      9.058100
  H      -4.376089     -4.071626      6.879711
  H      -2.063627     -3.515024      6.038106
  H      -0.515643     -5.385735      6.506089
  H      -1.590400     -5.996507      7.759382
  H      -0.162055     -5.789537      9.606267
  H       1.035738     -4.377045     11.254265
  H       1.289231     -1.928289     10.851449
  H       0.336021     -0.918694      8.782628
  H      -0.849470     -2.322420      7.138718
  N      -4.520082     -2.880797      4.923236
  N      -4.967329     -2.013900      5.914893
  H      -4.934665     -1.028277      5.602719
  H      -5.946410     -2.225986      6.184301
  H      -4.368939     -2.115523      6.781421
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.274871461749
  N      -3.298571     -3.472371      2.313108
  C      -2.906865     -4.437870      1.266797
  C      -2.521940     -5.798179      1.848521
  N      -3.525351     -6.229508      2.871065
  C      -4.789472     -6.720796      2.255132
  C      -5.950893     -6.483491      3.207002
  N      -5.854314     -5.121794      3.750914
  Mo     -4.034961     -4.366910      3.956423
  N      -2.974850     -5.274516      5.371882
  C      -2.177574     -6.432108      4.928153
  C      -2.962496     -7.184417      3.865154
  H      -1.971484     -7.130058      5.756557
  H      -1.194045     -6.116706      4.532958
  H      -3.814441     -7.698262      4.331853
  H      -2.337947     -7.944372      3.366178
  H      -6.891992     -6.622189      2.649653
  H      -5.948622     -7.237512      4.017743
  H      -4.951008     -6.140818      1.337055
  H      -4.698237     -7.784118      1.976452
  H      -2.063744     -4.066915      0.668643
  H      -3.743914     -4.557886      0.557638
  H      -1.547845     -5.727614      2.355046
  H      -2.443407     -6.568096      1.059672
  C      -0.105996     -2.785294      3.583673
  N      -1.552263     -2.582007      3.798957
  C      -2.439151     -2.302225      2.588703
  C      -1.625097     -1.757972      1.416152
  C      -2.454705     -1.357252      0.216873
  C      -3.615791     -0.581909      0.351110
  C      -4.356865     -0.203425     -0.769373
  C      -3.949711     -0.593449     -2.048014
  C      -2.795176     -1.364292     -2.195812
  C      -2.058004     -1.741591     -1.071011
  C      -6.988015     -6.272110      6.791605
  N      -6.396166     -5.087436      6.147979
  C      -6.853993     -4.744954      4.770832
  C      -8.265699     -5.221825      4.437347
  C      -9.375872     -4.577697      5.244792
  C     -10.705855     -4.872045      4.905178
  C     -11.769678     -4.295737      5.597829
  C     -11.523673     -3.410230      6.651591
  C     -10.207022     -3.117738      7.006655
  C      -9.141339     -3.696440      6.309720
  C      -3.744630     -4.914172      8.599023
  N      -3.508574     -4.052134      7.430262
  C      -2.420277     -4.440775      6.506034
  C      -1.235964     -5.072979      7.238297
  C      -0.580975     -4.163649      8.258955
  C      -0.037789     -4.722940      9.424495
  C       0.615934     -3.929310     10.368666
  C       0.736229     -2.553341     10.162419
  C       0.199498     -1.983754      9.005812
  C      -0.452828     -2.781179      8.062880
  H       0.152330     -3.536482      2.813418
  H       0.325285     -3.113069      4.540346
  H       0.382941     -1.839563      3.316450
  H      -1.891983     -3.533159      3.970918
  H      -3.139191     -1.528686      2.941838
  H      -0.861063     -2.481793      1.099680
  H      -1.071522     -0.883572      1.795952
  H      -3.947487     -0.266324      1.342386
  H      -5.257069      0.401194     -0.644794
  H      -4.528319     -0.296087     -2.923954
  H      -2.465870     -1.673460     -3.189408
  H      -1.154794     -2.345458     -1.193662
  H      -6.531852     -6.384070      7.785127
  H      -8.065367     -6.128167      6.940680
  H      -6.835305     -7.216417      6.238373
  H      -5.398454     -5.294753      6.025114
  H      -6.888355     -3.643839      4.701680
  H      -8.436476     -4.974517      3.376677
  H      -8.347890     -6.317757      4.509315
  H     -10.908432     -5.558931      4.079364
  H     -12.795415     -4.537921      5.314408
  H     -12.354732     -2.958777      7.195516
  H     -10.004695     -2.440026      7.838342
  H      -8.115077     -3.505305      6.634634
  H      -2.953798     -4.781743      9.347951
  H      -3.823281     -5.989685      8.351759
  H      -4.698446     -4.603162      9.047811
  H      -4.363253     -4.122917      6.876124
  H      -2.059290     -3.507842      6.052085
  H      -0.477742     -5.350721      6.489573
  H      -1.539587     -6.008084      7.731397
  H      -0.133567     -5.798442      9.594486
  H       1.029428     -4.387012     11.269012
  H       1.244280     -1.928873     10.898868
  H       0.289079     -0.909289      8.835229
  H      -0.860951     -2.311722      7.165640
  N      -4.517554     -2.870490      4.937564
  N      -4.957299     -2.037005      5.963912
  H      -4.943716     -1.040726      5.685531
  H      -5.929261     -2.277404      6.231806
  H      -4.353586     -2.159067      6.826410
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.279952954884
  N      -3.284068     -3.475744      2.337253
  C      -2.896220     -4.433833      1.280751
  C      -2.513293     -5.794379      1.857903
  N      -3.519100     -6.225604      2.878129
  C      -4.784205     -6.711421      2.260120
  C      -5.947917     -6.480037      3.214102
  N      -5.859422     -5.121780      3.762559
  Mo     -4.036041     -4.362420      3.968363
  N      -2.946520     -5.272392      5.358116
  C      -2.156583     -6.435499      4.918705
  C      -2.954517     -7.185023      3.864503
  H      -1.946161     -7.129559      5.748673
  H      -1.175767     -6.125370      4.513513
  H      -3.804153     -7.696052      4.338586
  H      -2.336390     -7.945895      3.358644
  H      -6.889104     -6.619164      2.656901
  H      -5.940448     -7.239882      4.019986
  H      -4.946680     -6.128514      1.344000
  H      -4.693715     -7.774029      1.978118
  H      -2.052854     -4.064816      0.681927
  H      -3.734502     -4.546750      0.571856
  H      -1.540427     -5.722101      2.366498
  H      -2.430241     -6.562671      1.067693
  C      -0.082738     -2.715534      3.572938
  N      -1.534007     -2.553043      3.793977
  C      -2.433614     -2.293778      2.591815
  C      -1.628161     -1.756654      1.408293
  C      -2.467197     -1.371495      0.210431
  C      -3.630223     -0.598434      0.345425
  C      -4.382957     -0.237064     -0.773234
  C      -3.985896     -0.642307     -2.050534
  C      -2.829449     -1.410467     -2.199081
  C      -2.080367     -1.770678     -1.076189
  C      -7.037309     -6.288528      6.791436
  N      -6.422623     -5.110359      6.157888
  C      -6.859381     -4.745964      4.780636
  C      -8.274386     -5.202778      4.429323
  C      -9.385364     -4.550961      5.229438
  C     -10.715195     -4.816133      4.865140
  C     -11.779336     -4.230927      5.550401
  C     -11.533842     -3.364933      6.620492
  C     -10.217743     -3.100612      6.999514
  C      -9.151730     -3.688626      6.310516
  C      -3.721047     -4.962322      8.584019
  N      -3.492593     -4.086710      7.424670
  C      -2.396219     -4.445043      6.500304
  C      -1.202047     -5.066662      7.225970
  C      -0.561657     -4.157237      8.255773
  C      -0.018918     -4.716969      9.421396
  C       0.620759     -3.921237     10.373859
  C       0.727195     -2.542770     10.175780
  C       0.191236     -1.972655      9.018763
  C      -0.447102     -2.772041      8.067726
  H       0.193491     -3.462617      2.805184
  H       0.360245     -3.028500      4.529253
  H       0.379504     -1.758024      3.300997
  H      -1.841579     -3.509397      3.983619
  H      -3.138328     -1.521851      2.939211
  H      -0.861220     -2.478935      1.095844
  H      -1.077846     -0.875553      1.776707
  H      -3.953498     -0.271559      1.335798
  H      -5.284391      0.365808     -0.647698
  H      -4.574055     -0.358780     -2.924937
  H      -2.507966     -1.731246     -3.191758
  H      -1.175974     -2.372955     -1.199293
  H      -6.593833     -6.409249      7.789787
  H      -8.114343     -6.130825      6.929051
  H      -6.890999     -7.233031      6.236597
  H      -5.423415     -5.322464      6.061857
  H      -6.881005     -3.643754      4.722865
  H      -8.427784     -4.944917      3.368570
  H      -8.368704     -6.298423      4.491205
  H     -10.916718     -5.487323      4.026077
  H     -12.804928     -4.450791      5.248207
  H     -12.365048     -2.906184      7.158443
  H     -10.015794     -2.437931      7.843530
  H      -8.126938     -3.520609      6.652769
  H      -2.937068     -4.822635      9.338955
  H      -3.780540     -6.037280      8.329413
  H      -4.682904     -4.669928      9.028993
  H      -4.342064     -4.159265      6.862354
  H      -2.044860     -3.503381      6.055482
  H      -0.440430     -5.323565      6.473020
  H      -1.490415     -6.011771      7.709234
  H      -0.104329     -5.794528      9.584887
  H       1.033871     -4.379507     11.274291
  H       1.223928     -1.916509     10.918662
  H       0.270137     -0.896327      8.853718
  H      -0.854093     -2.302201      7.170168
  N      -4.525309     -2.869898      4.950991
  N      -4.958494     -2.096615      6.030284
  H      -4.969549     -1.086386      5.807784
  H      -5.922179     -2.376162      6.291059
  H      -4.345098     -2.256564      6.883820
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.285107704936
  N      -3.268056     -3.482847      2.358364
  C      -2.884554     -4.432877      1.290471
  C      -2.505934     -5.795117      1.861312
  N      -3.514235     -6.221640      2.879888
  C      -4.782745     -6.700632      2.261910
  C      -5.948862     -6.474041      3.218597
  N      -5.870143     -5.117871      3.769837
  Mo     -4.037643     -4.357714      3.976347
  N      -2.916311     -5.271695      5.343703
  C      -2.135440     -6.439061      4.904773
  C      -2.948460     -7.185435      3.859491
  H      -1.920163     -7.131538      5.734541
  H      -1.157229     -6.134804      4.489220
  H      -3.795528     -7.692709      4.342234
  H      -2.337654     -7.947987      3.347156
  H      -6.889130     -6.614916      2.659827
  H      -5.936347     -7.239764      4.019389
  H      -4.946258     -6.115139      1.347532
  H      -4.695374     -7.763020      1.978106
  H      -2.040884     -4.065238      0.691746
  H      -3.724772     -4.536370      0.582552
  H      -1.534242     -5.723553      2.371903
  H      -2.419842     -6.561075      1.069117
  C      -0.059148     -2.659630      3.562362
  N      -1.513586     -2.534998      3.787277
  C      -2.423514     -2.291508      2.592935
  C      -1.625245     -1.760736      1.400199
  C      -2.472072     -1.386308      0.204438
  C      -3.635828     -0.614042      0.340370
  C      -4.397363     -0.265207     -0.776378
  C      -4.008785     -0.682189     -2.052556
  C      -2.851670     -1.449121     -2.202101
  C      -2.093627     -1.796933     -1.081210
  C      -7.083897     -6.292378      6.793411
  N      -6.449486     -5.123079      6.164877
  C      -6.870145     -4.740641      4.785669
  C      -8.288556     -5.179533      4.423074
  C      -9.397212     -4.520033      5.219922
  C     -10.727305     -4.757680      4.837538
  C     -11.789400     -4.164220      5.519017
  C     -11.541789     -3.316704      6.603158
  C     -10.225815     -3.079027      7.000127
  C      -9.162036     -3.675640      6.315173
  C      -3.696120     -5.028631      8.565181
  N      -3.484203     -4.137864      7.415872
  C      -2.373028     -4.451378      6.491602
  C      -1.163339     -5.050966      7.208607
  C      -0.546722     -4.137016      8.248775
  C       0.000930     -4.694173      9.413207
  C       0.618685     -3.892542     10.375342
  C       0.697782     -2.510762     10.188248
  C       0.156985     -1.943008      9.032184
  C      -0.459375     -2.748080      8.071527
  H       0.234614     -3.401543      2.796415
  H       0.393492     -2.960028      4.518212
  H       0.377566     -1.691121      3.287839
  H      -1.794917     -3.493766      3.993323
  H      -3.130086     -1.518677      2.934065
  H      -0.856697     -2.481739      1.089340
  H      -1.077802     -0.874784      1.760407
  H      -3.952116     -0.278179      1.329954
  H      -5.299039      0.337115     -0.649440
  H      -4.604231     -0.408555     -2.925275
  H      -2.536559     -1.778824     -3.193985
  H      -1.188778     -2.398510     -1.204990
  H      -6.648623     -6.419978      7.794317
  H      -8.159511     -6.119653      6.924198
  H      -6.947439     -7.238217      6.238374
  H      -5.449391     -5.338623      6.087515
  H      -6.879686     -3.637982      4.738110
  H      -8.427521     -4.913860      3.362365
  H      -8.394118     -6.274559      4.478267
  H     -10.929696     -5.414132      3.987016
  H     -12.815085     -4.363061      5.202669
  H     -12.371184     -2.851092      7.138169
  H     -10.021796     -2.430672      7.854758
  H      -8.138379     -3.528695      6.670999
  H      -2.924999     -4.868349      9.329206
  H      -3.717240     -6.103030      8.303880
  H      -4.672585     -4.769832      9.000029
  H      -4.322406     -4.230511      6.840041
  H      -2.042064     -3.496575      6.057692
  H      -0.396775     -5.278677      6.450835
  H      -1.426373     -6.009011      7.680692
  H      -0.063312     -5.774563      9.567964
  H       1.036026     -4.349229     11.274694
  H       1.177159     -1.879775     10.938576
  H       0.214603     -0.864164      8.874627
  H      -0.869774     -2.279944      7.174591
  N      -4.532788     -2.874354      4.958712
  N      -4.952523     -2.192925      6.110059
  H      -4.990959     -1.170095      5.966010
  H      -5.906763     -2.516969      6.361706
  H      -4.318320     -2.411280      6.940984
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.289798465550
  N      -3.250274     -3.487837      2.376877
  C      -2.872192     -4.431597      1.299898
  C      -2.499224     -5.796646      1.864770
  N      -3.509042     -6.217485      2.881734
  C      -4.780563     -6.691023      2.264898
  C      -5.947984     -6.467655      3.223684
  N      -5.879143     -5.110688      3.773555
  Mo     -4.039510     -4.349749      3.982997
  N      -2.890836     -5.268392      5.332257
  C      -2.120409     -6.441150      4.895565
  C      -2.945506     -7.185247      3.857566
  H      -1.904604     -7.131505      5.727125
  H      -1.142516     -6.144945      4.472879
  H      -3.791747     -7.686636      4.347654
  H      -2.342650     -7.951549      3.341387
  H      -6.886393     -6.612967      2.662403
  H      -5.931794     -7.236172      4.021936
  H      -4.944509     -6.104311      1.351470
  H      -4.696561     -7.753583      1.980738
  H      -2.028102     -4.064245      0.702534
  H      -3.714297     -4.525452      0.593127
  H      -1.528803     -5.727009      2.377587
  H      -2.411483     -6.560772      1.071189
  C      -0.038804     -2.603956      3.558755
  N      -1.495336     -2.515647      3.783268
  C      -2.413103     -2.286749      2.594125
  C      -1.623691     -1.763395      1.391643
  C      -2.478488     -1.400929      0.197963
  C      -3.642961     -0.630063      0.333822
  C      -4.412638     -0.294615     -0.781162
  C      -4.031768     -0.723480     -2.055478
  C      -2.873825     -1.488686     -2.205045
  C      -2.107693     -1.823228     -1.085973
  C      -7.126154     -6.288318      6.790302
  N      -6.475106     -5.127099      6.166567
  C      -6.881213     -4.731916      4.784430
  C      -8.301729     -5.156543      4.413235
  C      -9.406656     -4.490486      5.209052
  C     -10.736813     -4.700640      4.811734
  C     -11.795201     -4.100057      5.492145
  C     -11.543886     -3.272541      6.590408
  C     -10.228008     -3.062246      7.002538
  C      -9.168083     -3.666112      6.318671
  C      -3.667592     -5.098281      8.556394
  N      -3.479772     -4.195990      7.413610
  C      -2.355976     -4.458145      6.484440
  C      -1.128328     -5.033660      7.188013
  C      -0.535344     -4.116672      8.239089
  C       0.018819     -4.672801      9.400564
  C       0.614484     -3.867184     10.372948
  C       0.664532     -2.482624     10.199262
  C       0.117347     -1.915794      9.045984
  C      -0.476876     -2.724658      8.075012
  H       0.273896     -3.340731      2.795491
  H       0.419998     -2.891701      4.515560
  H       0.374307     -1.625642      3.282812
  H      -1.754736     -3.477166      4.005784
  H      -3.121988     -1.512974      2.927515
  H      -0.853468     -2.482647      1.081710
  H      -1.079731     -0.872043      1.742877
  H      -3.953262     -0.284673      1.321993
  H      -5.314659      0.306792     -0.653831
  H      -4.633815     -0.460258     -2.926643
  H      -2.564351     -1.827387     -3.195486
  H      -1.202151     -2.423521     -1.209754
  H      -6.697902     -6.422267      7.793196
  H      -8.200099     -6.102329      6.915196
  H      -6.998243     -7.234703      6.234558
  H      -5.475108     -5.344780      6.105238
  H      -6.881062     -3.629221      4.745450
  H      -8.430020     -4.885050      3.352820
  H      -8.416985     -6.250853      4.463647
  H     -10.941501     -5.341118      3.949855
  H     -12.820858     -4.277512      5.163819
  H     -12.370216     -2.801080      7.124671
  H     -10.020971     -2.429845      7.868078
  H      -8.145315     -3.541287      6.686993
  H      -2.911487     -4.909458      9.328511
  H      -3.642336     -6.170773      8.290268
  H      -4.659471     -4.879133      8.978910
  H      -4.305393     -4.322341      6.827810
  H      -2.053068     -3.488329      6.063213
  H      -0.359352     -5.229514      6.423207
  H      -1.362526     -6.005116      7.647399
  H      -0.022689     -5.755568      9.544876
  H       1.037418     -4.323269     11.269763
  H       1.126575     -1.848565     10.957540
  H       0.152692     -0.834817      8.898100
  H      -0.891606     -2.256970      7.179737
  N      -4.537227     -2.868172      4.959734
  N      -4.937681     -2.284664      6.180254
  H      -4.998217     -1.256497      6.114183
  H      -5.881768     -2.646778      6.425244
  H      -4.278381     -2.566405      6.978344
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.296480839870
  N      -3.231855     -3.487741      2.391170
  C      -2.857885     -4.429068      1.307093
  C      -2.491118     -5.799267      1.866961
  N      -3.501645     -6.216540      2.884092
  C      -4.776090     -6.689988      2.269543
  C      -5.944796     -6.467628      3.229983
  N      -5.885488     -5.105111      3.774999
  Mo     -4.042966     -4.337575      3.988914
  N      -2.870137     -5.261158      5.324917
  C      -2.109153     -6.442189      4.893451
  C      -2.941111     -7.186915      3.859868
  H      -1.897036     -7.128551      5.729488
  H      -1.129495     -6.155052      4.467685
  H      -3.787928     -7.681606      4.355317
  H      -2.345253     -7.958153      3.342998
  H      -6.880825     -6.620409      2.666283
  H      -5.926325     -7.234684      4.029420
  H      -4.941052     -6.104708      1.355545
  H      -4.693760     -7.753197      1.987135
  H      -2.013002     -4.061028      0.712369
  H      -3.701209     -4.514378      0.600961
  H      -1.521874     -5.731400      2.381901
  H      -2.402397     -6.562021      1.072508
  C      -0.024556     -2.535699      3.559176
  N      -1.482334     -2.485531      3.779978
  C      -2.405504     -2.274041      2.593020
  C      -1.626458     -1.759254      1.380234
  C      -2.489641     -1.412506      0.188034
  C      -3.656015     -0.645118      0.322446
  C      -4.433830     -0.325645     -0.791119
  C      -4.059321     -0.766958     -2.062653
  C      -2.899202     -1.528526     -2.210891
  C      -2.125156     -1.847178     -1.093239
  C      -7.163162     -6.284624      6.783556
  N      -6.501851     -5.127961      6.164346
  C      -6.894827     -4.726238      4.778690
  C      -8.315833     -5.141763      4.400740
  C      -9.416251     -4.467827      5.195486
  C     -10.746490     -4.652571      4.787307
  C     -11.799659     -4.043586      5.467434
  C     -11.542873     -3.232790      6.576447
  C     -10.226821     -3.047978      6.999457
  C      -9.172071     -3.660241      6.315952
  C      -3.639346     -5.155416      8.563473
  N      -3.473058     -4.249228      7.421551
  C      -2.341558     -4.465614      6.483407
  C      -1.098111     -5.023125      7.171415
  C      -0.522819     -4.108179      8.233842
  C       0.035075     -4.667767      9.391436
  C       0.613904     -3.863298     10.374294
  C       0.643051     -2.476804     10.215180
  C       0.092294     -1.906604      9.065697
  C      -0.485049     -2.714215      8.084083
  H       0.309784     -3.267140      2.799966
  H       0.438306     -2.808594      4.518334
  H       0.364515     -1.548056      3.281492
  H      -1.720964     -3.449941      4.020046
  H      -3.118998     -1.500818      2.916789
  H      -0.853011     -2.475560      1.072249
  H      -1.087841     -0.860637      1.720523
  H      -3.961684     -0.289410      1.308388
  H      -5.337216      0.273365     -0.664835
  H      -4.667744     -0.516116     -2.932618
  H      -2.594268     -1.876556     -3.199143
  H      -1.217812     -2.444462     -1.216085
  H      -6.741183     -6.422292      7.788479
  H      -8.236186     -6.091361      6.902583
  H      -7.038276     -7.230760      6.227260
  H      -5.502233     -5.344204      6.118331
  H      -6.889454     -3.623596      4.745860
  H      -8.437301     -4.868410      3.340218
  H      -8.438849     -6.235274      4.450098
  H     -10.955192     -5.279489      3.916842
  H     -12.825408     -4.201126      5.130426
  H     -12.365057     -2.754543      7.110397
  H     -10.015875     -2.428880      7.873236
  H      -8.149524     -3.555790      6.693683
  H      -2.898511     -4.938045      9.342269
  H      -3.573119     -6.225196      8.296436
  H      -4.644389     -4.969297      8.971613
  H      -4.287564     -4.413034      6.831186
  H      -2.066628     -3.481740      6.076817
  H      -0.329600     -5.190527      6.398961
  H      -1.307760     -6.006234      7.617055
  H       0.010167     -5.752150      9.524488
  H       1.040291     -4.321912     11.267777
  H       1.092033     -1.843831     10.981657
  H       0.112079     -0.824112      8.928915
  H      -0.901639     -2.243649      7.190987
  N      -4.540347     -2.846760      4.953842
  N      -4.921639     -2.341103      6.228035
  H      -4.995328     -1.313584      6.218247
  H      -5.856684     -2.728727      6.471845
  H      -4.240784     -2.673285      6.994752
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.299506312407
  N      -3.216695     -3.497163      2.413574
  C      -2.847080     -4.432704      1.324435
  C      -2.481675     -5.803455      1.880824
  N      -3.495022     -6.221087      2.891593
  C      -4.769066     -6.688383      2.273991
  C      -5.937996     -6.472276      3.236039
  N      -5.886646     -5.109494      3.778029
  Mo     -4.043931     -4.342874      3.997906
  N      -2.856881     -5.267301      5.320582
  C      -2.102194     -6.451631      4.893964
  C      -2.941319     -7.194871      3.865815
  H      -1.890851     -7.134713      5.732953
  H      -1.122517     -6.170279      4.463931
  H      -3.789802     -7.682508      4.365138
  H      -2.352373     -7.970847      3.348047
  H      -6.872602     -6.630279      2.671130
  H      -5.915646     -7.240196      4.034547
  H      -4.933402     -6.098900      1.362708
  H      -4.688234     -7.750540      1.986943
  H      -2.002210     -4.063478      0.731133
  H      -3.691416     -4.512667      0.619018
  H      -1.515484     -5.733823      2.401011
  H      -2.386806     -6.564639      1.085689
  C      -0.012772     -2.500308      3.570992
  N      -1.471015     -2.479765      3.790132
  C      -2.399892     -2.276616      2.607757
  C      -1.633499     -1.762853      1.386333
  C      -2.507828     -1.423747      0.200128
  C      -3.674738     -0.658817      0.341280
  C      -4.464043     -0.348139     -0.766435
  C      -4.100731     -0.795826     -2.038762
  C      -2.939928     -1.554684     -2.193783
  C      -2.154449     -1.864563     -1.081976
  C      -7.200847     -6.299457      6.767403
  N      -6.520506     -5.147347      6.161735
  C      -6.896867     -4.726983      4.776002
  C      -8.320883     -5.121033      4.385366
  C      -9.418232     -4.432329      5.171557
  C     -10.746196     -4.587052      4.744544
  C     -11.795975     -3.963449      5.416154
  C     -11.537967     -3.167121      6.535068
  C     -10.224270     -3.011477      6.976309
  C      -9.172959     -3.638634      6.301536
  C      -3.589001     -5.233744      8.574915
  N      -3.468860     -4.318250      7.435246
  C      -2.338809     -4.477124      6.481053
  C      -1.068697     -5.001680      7.144900
  C      -0.511662     -4.082305      8.213104
  C       0.065013     -4.637980      9.363105
  C       0.627094     -3.827999     10.350847
  C       0.620342     -2.440062     10.204270
  C       0.051014     -1.873724      9.062176
  C      -0.509574     -2.686755      8.075620
  H       0.337163     -3.224660      2.812017
  H       0.453269     -2.765636      4.530735
  H       0.358233     -1.505153      3.295473
  H      -1.691692     -3.447013      4.041522
  H      -3.117268     -1.505805      2.928101
  H      -0.858336     -2.475341      1.074371
  H      -1.097911     -0.860023      1.719794
  H      -3.971785     -0.297867      1.327944
  H      -5.367662      0.249077     -0.634855
  H      -4.718264     -0.551992     -2.904067
  H      -2.643469     -1.907423     -3.182754
  H      -1.246650     -2.459786     -1.210155
  H      -6.786935     -6.451136      7.773633
  H      -8.271668     -6.092487      6.881431
  H      -7.085187     -7.242161      6.203645
  H      -5.522592     -5.370383      6.130614
  H      -6.877210     -3.624389      4.753527
  H      -8.428443     -4.844118      3.324404
  H      -8.459407     -6.212860      4.431405
  H     -10.955575     -5.202145      3.866051
  H     -12.819933     -4.097988      5.064601
  H     -12.357396     -2.677102      7.062184
  H     -10.012639     -2.403337      7.857384
  H      -8.153369     -3.556364      6.693023
  H      -2.855281     -4.985090      9.350722
  H      -3.476037     -6.297877      8.302761
  H      -4.600151     -5.093207      8.986278
  H      -4.277654     -4.518887      6.849033
  H      -2.103823     -3.478406      6.086142
  H      -0.305837     -5.132680      6.359552
  H      -1.239322     -5.997247      7.578937
  H       0.068320     -5.723618      9.486434
  H       1.068638     -4.283576     11.238288
  H       1.056178     -1.802920     10.974600
  H       0.043374     -0.790109      8.934849
  H      -0.939928     -2.218839      7.187562
  N      -4.542476     -2.847665      4.956832
  N      -4.907132     -2.403287      6.266011
  H      -4.991792     -1.378295      6.301414
  H      -5.834021     -2.813043      6.506191
  H      -4.212508     -2.772716      7.007576
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.301246315428
  N      -3.210965     -3.504655      2.437265
  C      -2.843507     -4.434654      1.343682
  C      -2.480645     -5.806326      1.896489
  N      -3.497791     -6.225841      2.901278
  C      -4.770419     -6.686470      2.277955
  C      -5.940145     -6.475273      3.239924
  N      -5.890222     -5.115373      3.785346
  Mo     -4.047522     -4.351513      4.011913
  N      -2.855728     -5.278314      5.324981
  C      -2.106573     -6.465751      4.899943
  C      -2.950185     -7.204329      3.872780
  H      -1.896298     -7.148430      5.739371
  H      -1.126742     -6.188538      4.467784
  H      -3.800724     -7.688195      4.372254
  H      -2.365370     -7.982349      3.353268
  H      -6.874360     -6.631831      2.673920
  H      -5.917225     -7.246415      4.035417
  H      -4.932593     -6.091379      1.369980
  H      -4.690842     -7.747091      1.984721
  H      -1.997163     -4.065734      0.752388
  H      -3.687336     -4.509650      0.637124
  H      -1.516537     -5.737648      2.420567
  H      -2.382246     -6.565188      1.099493
  C      -0.007773     -2.493413      3.590619
  N      -1.466249     -2.485626      3.809945
  C      -2.397852     -2.282614      2.631144
  C      -1.638700     -1.765490      1.406107
  C      -2.520129     -1.426959      0.225014
  C      -3.686690     -0.662694      0.373409
  C      -4.483585     -0.353390     -0.729324
  C      -4.128369     -0.801835     -2.003715
  C      -2.967907     -1.559793     -2.165944
  C      -2.174766     -1.868323     -1.059132
  C      -7.235390     -6.313439      6.758453
  N      -6.540290     -5.164496      6.163781
  C      -6.902423     -4.731452      4.778482
  C      -8.326323     -5.113302      4.372205
  C      -9.430224     -4.414066      5.140204
  C     -10.752580     -4.560810      4.693168
  C     -11.808333     -3.927630      5.346369
  C     -11.562063     -3.128592      6.465960
  C     -10.254156     -2.979447      6.926157
  C      -9.196967     -3.616573      6.270036
  C      -3.524592     -5.267769      8.601707
  N      -3.451451     -4.354870      7.455786
  C      -2.334948     -4.487491      6.483128
  C      -1.044259     -4.991282      7.123524
  C      -0.487217     -4.066083      8.186655
  C       0.109195     -4.615003      9.329830
  C       0.670970     -3.798350     10.312353
  C       0.644096     -2.410463     10.167201
  C       0.055231     -1.850782      9.031679
  C      -0.505021     -2.670444      8.050378
  H       0.348025     -3.212564      2.829456
  H       0.460051     -2.758472      4.549579
  H       0.355797     -1.494592      3.318648
  H      -1.678037     -3.454198      4.064682
  H      -3.116998     -1.513823      2.952481
  H      -0.863012     -2.475414      1.089750
  H      -1.103797     -0.861668      1.737900
  H      -3.977207     -0.301196      1.361799
  H      -5.386750      0.243257     -0.592087
  H      -4.751940     -0.559261     -2.865057
  H      -2.677723     -1.912989     -3.156629
  H      -1.267380     -2.462958     -1.192893
  H      -6.829567     -6.474591      7.766544
  H      -8.304995     -6.097105      6.866724
  H      -7.124832     -7.253948      6.189946
  H      -5.542821     -5.393824      6.145121
  H      -6.874102     -3.629000      4.762424
  H      -8.417831     -4.838427      3.309221
  H      -8.473330     -6.204010      4.418810
  H     -10.952624     -5.177790      3.813826
  H     -12.827703     -4.056662      4.979692
  H     -12.386044     -2.630726      6.978463
  H     -10.051567     -2.368096      7.807160
  H      -8.182847     -3.537032      6.674405
  H      -2.781885     -4.996026      9.361028
  H      -3.389082     -6.329982      8.332430
  H      -4.529575     -5.151794      9.034163
  H      -4.265719     -4.576610      6.884287
  H      -2.123635     -3.482413      6.090529
  H      -0.292555     -5.103827      6.324644
  H      -1.188675     -5.991908      7.555408
  H       0.128145     -5.700620      9.452050
  H       1.127964     -4.248745     11.194617
  H       1.079503     -1.768137     10.933480
  H       0.031922     -0.767272      8.905264
  H      -0.950440     -2.207619      7.167080
  N      -4.546879     -2.857634      4.973959
  N      -4.905863     -2.434888      6.293301
  H      -4.990471     -1.410801      6.347916
  H      -5.832261     -2.849758      6.525778
  H      -4.214116     -2.820935      7.029867
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.293447047065
  N      -3.207662     -3.469521      2.396053
  C      -2.807929     -4.430540      1.284874
  C      -2.440524     -5.818290      1.855757
  N      -3.477967     -6.250903      2.878543
  C      -4.767656     -6.744116      2.249376
  C      -5.961006     -6.523833      3.220427
  N      -5.927813     -5.122956      3.764400
  Mo     -4.066901     -4.314942      3.994191
  N      -2.853595     -5.248805      5.345241
  C      -2.084346     -6.465632      4.921990
  C      -2.918052     -7.225717      3.877031
  H      -1.880672     -7.142694      5.766191
  H      -1.102236     -6.185406      4.498928
  H      -3.769834     -7.711284      4.373428
  H      -2.321987     -8.003373      3.370334
  H      -6.892138     -6.696272      2.654758
  H      -5.933711     -7.281607      4.028163
  H      -4.935231     -6.162790      1.332911
  H      -4.676603     -7.807377      1.970281
  H      -1.957492     -4.060510      0.699634
  H      -3.644529     -4.516090      0.570839
  H      -1.481200     -5.736820      2.387689
  H      -2.329427     -6.580886      1.064399
  C      -0.025686     -2.404200      3.574084
  N      -1.485819     -2.410366      3.783353
  C      -2.404918     -2.228688      2.589732
  C      -1.638379     -1.718276      1.365227
  C      -2.513345     -1.402406      0.172760
  C      -3.689035     -0.647056      0.303249
  C      -4.480541     -0.357999     -0.809949
  C      -4.110523     -0.818234     -2.076713
  C      -2.940978     -1.567417     -2.221000
  C      -2.153125     -1.855813     -1.103861
  C      -7.256495     -6.305415      6.766559
  N      -6.593346     -5.145906      6.152941
  C      -6.973630     -4.741249      4.763350
  C      -8.391201     -5.149958      4.367660
  C      -9.488301     -4.448953      5.146979
  C     -10.817713     -4.601495      4.722390
  C     -11.864317     -3.965204      5.389802
  C     -11.600871     -3.158266      6.500564
  C     -10.285527     -3.003667      6.939140
  C      -9.236210     -3.642918      6.270169
  C      -3.524217     -5.202730      8.672685
  N      -3.406064     -4.301737      7.520809
  C      -2.302319     -4.472235      6.540570
  C      -1.026263     -5.023540      7.172545
  C      -0.440392     -4.126385      8.244124
  C       0.138588     -4.703054      9.383428
  C       0.725273     -3.911587     10.373355
  C       0.741186     -2.521467     10.239294
  C       0.170009     -1.934442      9.107641
  C      -0.415076     -2.729114      8.119196
  H       0.344593     -3.127630      2.824070
  H       0.438921     -2.652403      4.539097
  H       0.328574     -1.404777      3.292835
  H      -1.687500     -3.372367      4.048113
  H      -3.135040     -1.463357      2.895392
  H      -0.852920     -2.424715      1.065225
  H      -1.114647     -0.805046      1.689768
  H      -3.990720     -0.276936      1.285042
  H      -5.390624      0.231724     -0.686901
  H      -4.729591     -0.591643     -2.946049
  H      -2.639541     -1.929440     -3.205464
  H      -1.238926     -2.443417     -1.223558
  H      -6.841715     -6.442626      7.774669
  H      -8.331073     -6.115947      6.878062
  H      -7.124444     -7.250679      6.209930
  H      -5.582571     -5.352599      6.133161
  H      -6.967761     -3.638113      4.735861
  H      -8.495502     -4.887774      3.302629
  H      -8.526523     -6.241609      4.425930
  H     -11.031204     -5.224424      3.850179
  H     -12.889738     -4.098218      5.040901
  H     -12.417758     -2.658626      7.023372
  H     -10.070594     -2.386491      7.813618
  H      -8.213676     -3.561258      6.658520
  H      -2.774329     -4.962331      9.436259
  H      -3.439813     -6.273763      8.414310
  H      -4.529419     -5.028577      9.090630
  H      -4.232709     -4.491657      6.953827
  H      -2.065683     -3.466283      6.160494
  H      -0.279480     -5.151816      6.372131
  H      -1.202541     -6.023539      7.594965
  H       0.123790     -5.789989      9.496703
  H       1.167922     -4.383034     11.252329
  H       1.195954     -1.898817     11.011078
  H       0.180081     -0.849399      8.990004
  H      -0.845678     -2.245795      7.239757
  N      -4.589673     -2.803310      4.944367
  N      -4.971162     -2.307426      6.245457
  H      -5.054128     -1.280429      6.246173
  H      -5.895640     -2.715953      6.481967
  H      -4.300531     -2.646857      7.018410
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.297410444767
  N      -3.188587     -3.484017      2.419667
  C      -2.798088     -4.438552      1.304219
  C      -2.437465     -5.827977      1.869929
  N      -3.478489     -6.257844      2.884764
  C      -4.766639     -6.741152      2.250299
  C      -5.959160     -6.523794      3.219469
  N      -5.926475     -5.125603      3.762704
  Mo     -4.065101     -4.324639      4.003314
  N      -2.846370     -5.260963      5.344593
  C      -2.089587     -6.483230      4.926071
  C      -2.929562     -7.236852      3.882370
  H      -1.893027     -7.159442      5.772879
  H      -1.104555     -6.213405      4.503030
  H      -3.785582     -7.713330      4.379965
  H      -2.341440     -8.020813      3.375995
  H      -6.888876     -6.696227      2.651095
  H      -5.933171     -7.283135      4.025563
  H      -4.930201     -6.153529      1.337314
  H      -4.680053     -7.803341      1.965189
  H      -1.945906     -4.070035      0.721030
  H      -3.636083     -4.515102      0.591041
  H      -1.480702     -5.749728      2.406423
  H      -2.324070     -6.588354      1.076794
  C      -0.009507     -2.397812      3.589899
  N      -1.468610     -2.424890      3.799576
  C      -2.391369     -2.241273      2.612695
  C      -1.638837     -1.725994      1.381491
  C      -2.526685     -1.410962      0.198496
  C      -3.700241     -0.654788      0.340896
  C      -4.503993     -0.367316     -0.763718
  C      -4.148583     -0.829801     -2.033686
  C      -2.981014     -1.579433     -2.189904
  C      -2.180989     -1.866334     -1.081306
  C      -7.302183     -6.308694      6.744782
  N      -6.615616     -5.157317      6.143092
  C      -6.975421     -4.738935      4.752224
  C      -8.393573     -5.130265      4.341085
  C      -9.489264     -4.422330      5.114656
  C     -10.814587     -4.542535      4.667886
  C     -11.859001     -3.898626      5.330996
  C     -11.597346     -3.116808      6.459926
  C     -10.286196     -2.995187      6.920698
  C      -9.239276     -3.642036      6.255738
  C      -3.469089     -5.260427      8.698248
  N      -3.405835     -4.366035      7.536956
  C      -2.306038     -4.488737      6.540778
  C      -1.002005     -5.002307      7.146696
  C      -0.428642     -4.093429      8.214984
  C       0.168423     -4.657448      9.351124
  C       0.743240     -3.853409     10.337662
  C       0.729035     -2.463463     10.203128
  C       0.140204     -1.889032      9.074192
  C      -0.432899     -2.696173      8.089019
  H       0.370531     -3.111540      2.835323
  H       0.458662     -2.646020      4.553179
  H       0.331580     -1.391905      3.315072
  H      -1.662006     -3.387874      4.071340
  H      -3.122599     -1.477544      2.919674
  H      -0.852638     -2.427637      1.072120
  H      -1.116789     -0.810721      1.703150
  H      -3.990482     -0.282223      1.325219
  H      -5.412196      0.223194     -0.631380
  H      -4.777308     -0.604422     -2.896304
  H      -2.690618     -1.942917     -3.177084
  H      -1.268304     -2.454224     -1.210341
  H      -6.896703     -6.459308      7.754754
  H      -8.374127     -6.101156      6.850180
  H      -7.182591     -7.252457      6.182842
  H      -5.607522     -5.372243      6.137711
  H      -6.956626     -3.636251      4.733359
  H      -8.484731     -4.861578      3.276492
  H      -8.541144     -6.220718      4.392659
  H     -11.026252     -5.145656      3.781463
  H     -12.881259     -4.005913      4.964558
  H     -12.412469     -2.611096      6.979502
  H     -10.072861     -2.397770      7.809094
  H      -8.221333     -3.585735      6.659942
  H      -2.720444     -4.979309      9.448737
  H      -3.340103     -6.328322      8.447191
  H      -4.474877     -5.126667      9.128625
  H      -4.228550     -4.599496      6.979977
  H      -2.108601     -3.471003      6.170928
  H      -0.266056     -5.098476      6.331628
  H      -1.136213     -6.011059      7.563202
  H       0.177270     -5.744341      9.464800
  H       1.200351     -4.315019     11.214382
  H       1.174496     -1.831097     10.972342
  H       0.127373     -0.804162      8.955864
  H      -0.876660     -2.222579      7.210618
  N      -4.584758     -2.812301      4.952803
  N      -4.952383     -2.367868      6.282505
  H      -5.035693     -1.342360      6.320389
  H      -5.875567     -2.785322      6.512715
  H      -4.275470     -2.741534      7.037532
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.300769160172
  N      -3.175061     -3.497581      2.442755
  C      -2.792536     -4.445293      1.322926
  C      -2.436290     -5.836900      1.882859
  N      -3.478487     -6.265734      2.892464
  C      -4.765471     -6.742075      2.255083
  C      -5.955951     -6.528271      3.223821
  N      -5.922403     -5.133458      3.768272
  Mo     -4.061559     -4.336412      4.015305
  N      -2.837175     -5.273221      5.346618
  C      -2.091362     -6.499943      4.932166
  C      -2.936142     -7.247528      3.888779
  H      -1.901389     -7.175842      5.780974
  H      -1.103623     -6.238956      4.509967
  H      -3.794865     -7.718064      4.387206
  H      -2.353802     -8.035692      3.382150
  H      -6.885557     -6.699787      2.654778
  H      -5.929779     -7.289722      4.027812
  H      -4.927338     -6.148705      1.345643
  H      -4.681677     -7.803015      1.964101
  H      -1.939267     -4.077202      0.741155
  H      -3.632013     -4.514068      0.610883
  H      -1.480501     -5.762047      2.421233
  H      -2.322682     -6.594682      1.087249
  C       0.003057     -2.394379      3.600503
  N      -1.454368     -2.439061      3.814434
  C      -2.382952     -2.252816      2.636055
  C      -1.644513     -1.729742      1.399462
  C      -2.545724     -1.414084      0.226946
  C      -3.717295     -0.657723      0.383108
  C      -4.533570     -0.369700     -0.712037
  C      -4.192864     -0.831607     -1.986167
  C      -3.027212     -1.581110     -2.156138
  C      -2.214709     -1.868680     -1.056942
  C      -7.329389     -6.319957      6.734220
  N      -6.628188     -5.172964      6.142045
  C      -6.973446     -4.743232      4.750781
  C      -8.391991     -5.120769      4.326714
  C      -9.489803     -4.396348      5.081484
  C     -10.809303     -4.499705      4.613742
  C     -11.855567     -3.840904      5.258844
  C     -11.601661     -3.060095      6.390166
  C     -10.296416     -2.954140      6.870978
  C      -9.247823     -3.616136      6.223999
  C      -3.416699     -5.309080      8.719954
  N      -3.400674     -4.420896      7.552067
  C      -2.305993     -4.504602      6.543134
  C      -0.979895     -4.987283      7.126125
  C      -0.414026     -4.068231      8.189559
  C       0.197379     -4.620437      9.323776
  C       0.765046     -3.805307     10.305250
  C       0.729261     -2.416159     10.167285
  C       0.126481     -1.853474      9.039830
  C      -0.439356     -2.671606      8.059632
  H       0.388819     -3.098154      2.839369
  H       0.477281     -2.644443      4.560338
  H       0.332036     -1.382631      3.332045
  H      -1.640479     -3.402792      4.090259
  H      -3.115427     -1.492000      2.947594
  H      -0.857444     -2.425728      1.079373
  H      -1.124312     -0.812847      1.719737
  H      -3.995946     -0.284958      1.370714
  H      -5.439987      0.221056     -0.569002
  H      -4.831384     -0.605689     -2.841409
  H      -2.747999     -1.943879     -3.146798
  H      -1.303494     -2.456370     -1.196714
  H      -6.929089     -6.481197      7.744640
  H      -8.399317     -6.100974      6.837175
  H      -7.218301     -7.261541      6.166890
  H      -5.622341     -5.393740      6.146324
  H      -6.944366     -3.640942      4.738102
  H      -8.467873     -4.858078      3.259450
  H      -8.551919     -6.209302      4.383408
  H     -11.014717     -5.101854      3.725174
  H     -12.873165     -3.935544      4.876306
  H     -12.418153     -2.542395      6.895585
  H     -10.089060     -2.356592      7.760687
  H      -8.235385     -3.568985      6.642088
  H      -2.667840     -4.996257      9.457404
  H      -3.253080     -6.372916      8.473179
  H      -4.419633     -5.208210      9.164816
  H      -4.219596     -4.688298      7.004325
  H      -2.139747     -3.478301      6.182414
  H      -0.255676     -5.058254      6.297881
  H      -1.079037     -6.001809      7.538214
  H       0.223262     -5.706762      9.440072
  H       1.233654     -4.257713     11.180691
  H       1.169155     -1.775221     10.932582
  H       0.097372     -0.769259      8.918536
  H      -0.893452     -2.207222      7.181402
  N      -4.580695     -2.827698      4.967196
  N      -4.946751     -2.430208      6.316067
  H      -5.032000     -1.407039      6.387223
  H      -5.869097     -2.857683      6.533973
  H      -4.268434     -2.830635      7.058472
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.303945171540
  N      -3.157860     -3.512380      2.466813
  C      -2.781164     -4.453868      1.344290
  C      -2.433893     -5.847939      1.899744
  N      -3.480631     -6.274310      2.901628
  C      -4.764994     -6.741637      2.258258
  C      -5.954878     -6.529509      3.224253
  N      -5.918303     -5.138882      3.770277
  Mo     -4.058281     -4.347665      4.026981
  N      -2.832717     -5.285463      5.349100
  C      -2.100692     -6.519748      4.942833
  C      -2.949236     -7.259631      3.898023
  H      -1.921573     -7.194511      5.795036
  H      -1.108530     -6.271012      4.523712
  H      -3.812820     -7.722481      4.395168
  H      -2.372946     -8.053145      3.392715
  H      -6.884029     -6.697859      2.653456
  H      -5.931329     -7.293154      4.026243
  H      -4.922173     -6.142069      1.352141
  H      -4.684610     -7.801244      1.961162
  H      -1.923982     -4.088307      0.766595
  H      -3.619594     -4.513603      0.630338
  H      -1.480051     -5.778492      2.442071
  H      -2.319945     -6.603395      1.101916
  C       0.019727     -2.394792      3.614320
  N      -1.436166     -2.455228      3.831356
  C      -2.370180     -2.266162      2.661001
  C      -1.645532     -1.735659      1.419069
  C      -2.560642     -1.417931      0.258081
  C      -3.728151     -0.658637      0.429562
  C      -4.557865     -0.368438     -0.654829
  C      -4.234828     -0.830899     -1.933342
  C      -3.073210     -1.583030     -2.118602
  C      -2.247257     -1.872879     -1.030080
  C      -7.370524     -6.323045      6.715759
  N      -6.648535     -5.183592      6.134889
  C      -6.973286     -4.743593      4.742805
  C      -8.390774     -5.107044      4.301895
  C      -9.491182     -4.375404      5.045135
  C     -10.803815     -4.455610      4.554032
  C     -11.852032     -3.790545      5.189400
  C     -11.607018     -3.026825      6.334304
  C     -10.308826     -2.944057      6.838141
  C      -9.258411     -3.612346      6.200723
  C      -3.358814     -5.339739      8.746851
  N      -3.393926     -4.468212      7.566512
  C      -2.308067     -4.519148      6.544469
  C      -0.961889     -4.973515      7.104392
  C      -0.399263     -4.043515      8.159882
  C       0.223307     -4.582516      9.294321
  C       0.787477     -3.755482     10.267839
  C       0.736971     -2.367685     10.121294
  C       0.123397     -1.818128      8.993143
  C      -0.438857     -2.648066      8.020864
  H       0.410544     -3.089052      2.846933
  H       0.499023     -2.647170      4.571031
  H       0.338229     -1.377921      3.352427
  H      -1.615219     -3.419724      4.111621
  H      -3.104131     -1.508315      2.976737
  H      -0.858788     -2.426910      1.087842
  H      -1.125648     -0.817984      1.737772
  H      -3.992709     -0.284814      1.420652
  H      -5.460806      0.224677     -0.499938
  H      -4.883807     -0.603183     -2.780212
  H      -2.807568     -1.945971     -3.112941
  H      -1.339238     -2.462540     -1.181743
  H      -6.980518     -6.494880      7.728477
  H      -8.438068     -6.089076      6.811434
  H      -7.268441     -7.263320      6.144509
  H      -5.645368     -5.412796      6.154055
  H      -6.933544     -3.641767      4.735868
  H      -8.452182     -4.841724      3.234359
  H      -8.560692     -6.194315      4.354578
  H     -11.002031     -5.044431      3.654940
  H     -12.864158     -3.866858      4.788640
  H     -12.425011     -2.504201      6.832193
  H     -10.108517     -2.359714      7.738183
  H      -8.252530     -3.582229      6.634960
  H      -2.608973     -4.989684      9.466256
  H      -3.160870     -6.400157      8.511588
  H      -4.355821     -5.268712      9.209471
  H      -4.209322     -4.772490      7.032399
  H      -2.169165     -3.486552      6.190633
  H      -0.251468     -5.024224      6.262696
  H      -1.028943     -5.991504      7.514375
  H       0.260867     -5.667781      9.417157
  H       1.265055     -4.197578     11.143717
  H       1.174153     -1.717531     10.880363
  H       0.083370     -0.735057      8.864888
  H      -0.900757     -2.194097      7.141083
  N      -4.577144     -2.840980      4.981629
  N      -4.945033     -2.482087      6.343735
  H      -5.038671     -1.461989      6.441052
  H      -5.862339     -2.925608      6.552836
  H      -4.262121     -2.895216      7.076591
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.306742342908
  N      -3.144415     -3.526314      2.489993
  C      -2.771330     -4.461246      1.364600
  C      -2.431453     -5.857983      1.914940
  N      -3.482273     -6.282970      2.909581
  C      -4.764166     -6.742832      2.260490
  C      -5.954127     -6.533720      3.223882
  N      -5.915380     -5.147364      3.773216
  Mo     -4.056223     -4.359819      4.038813
  N      -2.827755     -5.298187      5.352813
  C      -2.108301     -6.538746      4.952395
  C      -2.960027     -7.271444      3.905823
  H      -1.939006     -7.213434      5.806850
  H      -1.112197     -6.300707      4.536520
  H      -3.827642     -7.728131      4.401588
  H      -2.388644     -8.069194      3.401524
  H      -6.882498     -6.698859      2.650741
  H      -5.933160     -7.300436      4.023001
  H      -4.917331     -6.136997      1.357894
  H      -4.686092     -7.800930      1.957124
  H      -1.910568     -4.096696      0.791520
  H      -3.608340     -4.513008      0.648473
  H      -1.479508     -5.793548      2.460985
  H      -2.316745     -6.610559      1.114473
  C       0.031636     -2.394680      3.628489
  N      -1.422367     -2.470706      3.849015
  C      -2.361784     -2.278170      2.686688
  C      -1.649343     -1.738279      1.441510
  C      -2.576518     -1.418801      0.290781
  C      -3.740501     -0.657233      0.475514
  C      -4.581844     -0.365372     -0.599371
  C      -4.274171     -0.828272     -1.881493
  C      -3.116098     -1.582437     -2.079986
  C      -2.278487     -1.874025     -1.000893
  C      -7.404318     -6.331057      6.700855
  N      -6.666420     -5.197210      6.129823
  C      -6.974337     -4.747790      4.736824
  C      -8.391032     -5.097904      4.281635
  C      -9.493058     -4.354179      5.010057
  C     -10.798849     -4.415955      4.498363
  C     -11.848442     -3.740304      5.120048
  C     -11.611745     -2.983945      6.271547
  C     -10.320485     -2.918798      6.795300
  C      -9.268848     -3.597834      6.171495
  C      -3.300431     -5.364825      8.775999
  N      -3.385096     -4.515542      7.581678
  C      -2.308062     -4.534981      6.546975
  C      -0.943990     -4.962699      7.084771
  C      -0.383174     -4.021435      8.131062
  C       0.249959     -4.546724      9.266005
  C       0.811968     -3.707587     10.230373
  C       0.748709     -2.321445     10.073757
  C       0.124897     -1.785521      8.944625
  C      -0.435113     -2.627452      7.981449
  H       0.426973     -3.078432      2.853890
  H       0.516578     -2.650332      4.581471
  H       0.339296     -1.372476      3.374133
  H      -1.595329     -3.435894      4.131656
  H      -3.097520     -1.524092      3.007558
  H      -0.861774     -2.423625      1.099827
  H      -1.131480     -0.819513      1.760518
  H      -3.992851     -0.282423      1.469428
  H      -5.481745      0.229623     -0.434203
  H      -4.932213     -0.599119     -2.720971
  H      -2.862240     -1.945510     -3.077372
  H      -1.373279     -2.465248     -1.162840
  H      -7.022092     -6.512288      7.714868
  H      -8.469720     -6.085419      6.791585
  H      -7.309516     -7.269539      6.125439
  H      -5.665568     -5.432779      6.159718
  H      -6.925031     -3.646553      4.735212
  H      -8.438076     -4.834974      3.212796
  H      -8.572129     -6.183386      4.335389
  H     -10.990375     -4.998946      3.594007
  H     -12.855101     -3.802429      4.703336
  H     -12.430762     -2.452885      6.758746
  H     -10.126597     -2.339623      7.700084
  H      -8.269167     -3.579190      6.619724
  H      -2.553765     -4.974399      9.477575
  H      -3.065641     -6.420619      8.555394
  H      -4.291645     -5.323354      9.253663
  H      -4.193620     -4.859963      7.061078
  H      -2.194866     -3.497042      6.200070
  H      -0.247533     -4.996856      6.230511
  H      -0.981810     -5.982536      7.493802
  H       0.297750     -5.630696      9.396530
  H       1.298068     -4.138983     11.106922
  H       1.184273     -1.661912     10.825650
  H       0.075434     -0.703828      8.808240
  H      -0.904487     -2.184339      7.099890
  N      -4.577737     -2.858417      4.997406
  N      -4.951741     -2.541256      6.371066
  H      -5.048183     -1.524808      6.497069
  H      -5.869504     -2.993518      6.563817
  H      -4.271506     -2.975628      7.095971
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.309351340427
  N      -3.132162     -3.538275      2.513788
  C      -2.761922     -4.465530      1.384543
  C      -2.429855     -5.865328      1.928321
  N      -3.484812     -6.290113      2.915721
  C      -4.764289     -6.742304      2.260769
  C      -5.954675     -6.536694      3.221899
  N      -5.913160     -5.155235      3.776229
  Mo     -4.054760     -4.371513      4.051189
  N      -2.823689     -5.311728      5.356160
  C      -2.115658     -6.557617      4.959844
  C      -2.970429     -7.282438      3.910634
  H      -1.955331     -7.233157      5.815513
  H      -1.116088     -6.328765      4.547294
  H      -3.841515     -7.734305      4.404722
  H      -2.403363     -8.083270      3.406217
  H      -6.882385     -6.697520      2.646360
  H      -5.936610     -7.307341      4.017351
  H      -4.913552     -6.129671      1.362127
  H      -4.688336     -7.798614      1.950384
  H      -1.897296     -4.101704      0.816666
  H      -3.597074     -4.508650      0.665740
  H      -1.479661     -5.806701      2.477899
  H      -2.314642     -6.614182      1.124375
  C       0.043165     -2.394480      3.644256
  N      -1.408920     -2.485485      3.868249
  C      -2.354040     -2.288752      2.713945
  C      -1.652885     -1.739227      1.466199
  C      -2.591125     -1.419821      0.324597
  C      -3.752098     -0.656392      0.520642
  C      -4.604627     -0.365272     -0.545612
  C      -4.311352     -0.830675     -1.830246
  C      -3.156310     -1.586455     -2.040034
  C      -2.307460     -1.877362     -0.969515
  C      -7.439361     -6.339594      6.684740
  N      -6.685017     -5.211479      6.124542
  C      -6.975937     -4.751851      4.731318
  C      -8.391525     -5.088221      4.261262
  C      -9.495059     -4.333323      4.975594
  C     -10.793282     -4.375971      4.442896
  C     -11.844132     -3.690236      5.051323
  C     -11.616341     -2.942509      6.210258
  C     -10.332752     -2.895802      6.754428
  C      -9.280006     -3.585087      6.143833
  C      -3.242079     -5.385619      8.808037
  N      -3.376838     -4.565321      7.597715
  C      -2.309195     -4.552933      6.550963
  C      -0.928086     -4.954369      7.066040
  C      -0.368052     -4.001214      8.101805
  C       0.277339     -4.511531      9.236640
  C       0.837994     -3.659322     10.190374
  C       0.761080     -2.275126     10.022769
  C       0.125293     -1.754101      8.893253
  C      -0.433284     -2.608988      7.940694
  H       0.442418     -3.067513      2.862201
  H       0.533761     -2.653948      4.593300
  H       0.340505     -1.367205      3.397903
  H      -1.575550     -3.451642      4.152442
  H      -3.091517     -1.538702      3.040549
  H      -0.863827     -2.418377      1.115458
  H      -1.137927     -0.818920      1.785554
  H      -3.993013     -0.279225      1.516522
  H      -5.501923      0.231244     -0.371692
  H      -4.978148     -0.602022     -2.662993
  H      -2.913539     -1.951299     -3.039592
  H      -1.404739     -2.469963     -1.140198
  H      -7.065722     -6.530661      7.700142
  H      -8.502487     -6.082084      6.770031
  H      -7.351686     -7.275969      6.104749
  H      -5.686311     -5.453921      6.165505
  H      -6.917317     -3.651253      4.735747
  H      -8.424064     -4.826413      3.191623
  H      -8.583717     -6.171901      4.314480
  H     -10.977621     -4.952076      3.532594
  H     -12.844748     -3.737543      4.618300
  H     -12.436270     -2.403399      6.687084
  H     -10.145720     -2.322870      7.664661
  H      -8.287089     -3.578787      6.606435
  H      -2.502734     -4.950651      9.490796
  H      -2.967032     -6.435175      8.605864
  H      -4.226876     -5.374418      9.299777
  H      -4.175698     -4.952676      7.091744
  H      -2.221122     -3.509921      6.212316
  H      -0.246587     -4.973535      6.199117
  H      -0.937590     -5.975094      7.474437
  H       0.336061     -5.593962      9.375545
  H       1.333936     -4.079027     11.067146
  H       1.195634     -1.605455     10.766311
  H       0.065599     -0.674035      8.748010
  H      -0.911674     -2.177799      7.057892
  N      -4.579391     -2.876601      5.016272
  N      -4.956875     -2.598828      6.399688
  H      -5.064055     -1.587029      6.551233
  H      -5.869123     -3.068219      6.582415
  H      -4.270824     -3.043445      7.114705
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.311823530550
  N      -3.119854     -3.548751      2.538691
  C      -2.751962     -4.468250      1.405319
  C      -2.428972     -5.871902      1.942037
  N      -3.489119     -6.295714      2.921376
  C      -4.766242     -6.739077      2.259555
  C      -5.957621     -6.536695      3.217765
  N      -5.913045     -5.160293      3.778206
  Mo     -4.054638     -4.381525      4.063976
  N      -2.821253     -5.325230      5.360486
  C      -2.125709     -6.576661      4.967229
  C      -2.984042     -7.292681      3.915058
  H      -1.974575     -7.253738      5.823578
  H      -1.122602     -6.357523      4.558060
  H      -3.859141     -7.738961      4.407122
  H      -2.421844     -8.097029      3.410681
  H      -6.884248     -6.692313      2.638925
  H      -5.943509     -7.311862      4.008927
  H      -4.910597     -6.119078      1.365194
  H      -4.692955     -7.793453      1.941764
  H      -1.882899     -4.105290      0.843617
  H      -3.584702     -4.501833      0.683290
  H      -1.480908     -5.820183      2.495813
  H      -2.313311     -6.616712      1.134378
  C       0.054212     -2.395152      3.665275
  N      -1.396035     -2.500381      3.890907
  C      -2.345404     -2.298442      2.743589
  C      -1.653329     -1.739487      1.494566
  C      -2.600313     -1.420866      0.360137
  C      -3.758992     -0.656162      0.564685
  C      -4.620702     -0.367010     -0.494677
  C      -4.339052     -0.835511     -1.780795
  C      -3.186246     -1.592247     -1.999115
  C      -2.328198     -1.881267     -0.935442
  C      -7.476964     -6.344247      6.667746
  N      -6.706219     -5.222531      6.118030
  C      -6.980196     -4.753360      4.724422
  C      -8.394245     -5.076693      4.239749
  C      -9.499133     -4.313630      4.942986
  C     -10.789521     -4.336540      4.390277
  C     -11.841521     -3.643525      4.988326
  C     -11.622847     -2.908084      6.156822
  C     -10.347246     -2.880787      6.720676
  C      -9.293484     -3.577445      6.120338
  C      -3.182165     -5.404182      8.840229
  N      -3.366712     -4.617532      7.613946
  C      -2.309673     -4.571788      6.554956
  C      -0.912050     -4.946574      7.045856
  C      -0.351477     -3.980065      8.068752
  C       0.307808     -4.473400      9.203034
  C       0.868189     -3.606638     10.143779
  C       0.777151     -2.224930      9.963214
  C       0.127824     -1.720819      8.833684
  C      -0.430426     -2.590126      7.894100
  H       0.457830     -3.057354      2.876148
  H       0.549357     -2.658805      4.610782
  H       0.341908     -1.363033      3.427581
  H      -1.557748     -3.467294      4.175847
  H      -3.084230     -1.551861      3.075343
  H      -0.862167     -2.412403      1.136459
  H      -1.142142     -0.817501      1.815164
  H      -3.990745     -0.276276      1.561731
  H      -5.516039      0.230511     -0.314153
  H      -5.013056     -0.608321     -2.608145
  H      -2.952373     -1.959316     -3.000004
  H      -1.427346     -2.474764     -1.112714
  H      -7.111889     -6.544934      7.684387
  H      -8.537523     -6.074490      6.747760
  H      -7.396758     -7.278535      6.083348
  H      -5.709937     -5.471809      6.168995
  H      -6.912907     -3.653504      4.735252
  H      -8.413328     -4.813819      3.170080
  H      -8.596373     -6.158764      4.290217
  H     -10.966501     -4.902965      3.472448
  H     -12.835837     -3.675375      4.539624
  H     -12.443603     -2.363166      6.625588
  H     -10.167245     -2.317179      7.638126
  H      -8.307579     -3.584629      6.597013
  H      -2.455190     -4.921842      9.503987
  H      -2.862842     -6.444495      8.657569
  H      -4.160161     -5.425437      9.344477
  H      -4.151487     -5.050577      7.122388
  H      -2.247662     -3.524108      6.225313
  H      -0.247167     -4.952852      6.165750
  H      -0.893513     -5.966986      7.454642
  H       0.377867     -5.553837      9.351886
  H       1.375209     -4.013064     11.020491
  H       1.211561     -1.543984     10.696553
  H       0.057542     -0.642836      8.677987
  H      -0.918994     -2.172492      7.010176
  N      -4.584301     -2.894428      5.036094
  N      -4.970780     -2.662576      6.428114
  H      -5.082153     -1.656580      6.610759
  H      -5.883244     -3.141396      6.590394
  H      -4.288503     -3.130238      7.134230
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.314157151763
  N      -3.109459     -3.558035      2.563506
  C      -2.743925     -4.469292      1.425523
  C      -2.429047     -5.876485      1.954377
  N      -3.493385     -6.300339      2.926569
  C      -4.768365     -6.735536      2.258909
  C      -5.960339     -6.536946      3.215138
  N      -5.912552     -5.165893      3.782349
  Mo     -4.054273     -4.391403      4.077833
  N      -2.818034     -5.338883      5.365010
  C      -2.133544     -6.594637      4.973010
  C      -2.995397     -7.301951      3.917918
  H      -1.990094     -7.273794      5.829258
  H      -1.127635     -6.383490      4.566619
  H      -3.873491     -7.744160      4.408329
  H      -2.437449     -8.108635      3.412431
  H      -6.886261     -6.687168      2.633664
  H      -5.949498     -7.316897      4.001698
  H      -4.908774     -6.108216      1.369038
  H      -4.697299     -7.787828      1.933542
  H      -1.870999     -4.106819      0.869436
  H      -3.574580     -4.493655      0.700786
  H      -1.482614     -5.831587      2.511389
  H      -2.313434     -6.616901      1.142631
  C       0.064284     -2.395257      3.685183
  N      -1.384034     -2.514095      3.913179
  C      -2.338390     -2.307083      2.773145
  C      -1.655554     -1.738390      1.522935
  C      -2.611253     -1.420933      0.395632
  C      -3.768387     -0.656157      0.608836
  C      -4.639471     -0.369490     -0.443539
  C      -4.368856     -0.840386     -1.731196
  C      -3.217498     -1.596792     -1.958218
  C      -2.350069     -1.883435     -0.901485
  C      -7.511179     -6.350039      6.653524
  N      -6.725450     -5.234175      6.113888
  C      -6.983667     -4.755808      4.720312
  C      -8.395822     -5.067166      4.221145
  C      -9.502812     -4.294457      4.910303
  C     -10.784767     -4.301795      4.337685
  C     -11.838802     -3.600416      4.922281
  C     -11.630678     -2.871658      6.096884
  C     -10.363564     -2.859167      6.680048
  C      -9.307918     -3.564406      6.093140
  C      -3.126235     -5.420144      8.871674
  N      -3.356555     -4.669727      7.630206
  C      -2.309546     -4.592100      6.560905
  C      -0.897537     -4.942955      7.029103
  C      -0.335174     -3.962921      8.037894
  C       0.335798     -4.438660      9.172792
  C       0.896946     -3.557052     10.099295
  C       0.795197     -2.178163      9.903223
  C       0.134754     -1.691614      8.772359
  C      -0.424277     -2.575630      7.847055
  H       0.471399     -3.046993      2.889085
  H       0.564428     -2.662910      4.626922
  H       0.342651     -1.358665      3.455710
  H      -1.540411     -3.481965      4.198474
  H      -3.078473     -1.564229      3.110745
  H      -0.862212     -2.404949      1.157704
  H      -1.148311     -0.814684      1.844851
  H      -3.991436     -0.274237      1.607119
  H      -5.533465      0.228042     -0.256281
  H      -5.050229     -0.615093     -2.553074
  H      -2.992055     -1.965485     -2.960500
  H      -1.450465     -2.476814     -1.085499
  H      -7.154288     -6.559663      7.671261
  H      -8.569291     -6.069279      6.728572
  H      -7.437498     -7.282167      6.064838
  H      -5.731448     -5.490077      6.174479
  H      -6.908652     -3.656668      4.737188
  H      -8.400823     -4.805637      3.151020
  H      -8.607579     -6.147507      4.270900
  H     -10.953287     -4.862937      3.414977
  H     -12.826381     -3.620348      4.458168
  H     -12.452936     -2.320013      6.555137
  H     -10.191599     -2.300256      7.601941
  H      -8.329192     -3.580968      6.583446
  H      -2.414996     -4.891595      9.516897
  H      -2.762790     -6.449024      8.708802
  H      -4.096785     -5.472950      9.387389
  H      -4.125117     -5.145728      7.152180
  H      -2.270940     -3.540248      6.241330
  H      -0.249005     -4.939534      6.136738
  H      -0.854025     -5.962051      7.439180
  H       0.414497     -5.516820      9.333579
  H       1.413184     -3.949700     10.976959
  H       1.230305     -1.485706     10.625357
  H       0.056679     -0.616011      8.604116
  H      -0.920777     -2.172203      6.960778
  N      -4.589258     -2.912963      5.058390
  N      -4.981923     -2.723696      6.457126
  H      -5.106916     -1.724567      6.666287
  H      -5.887289     -3.222304      6.606459
  H      -4.293084     -3.200264      7.152888
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.316544666834
  N      -3.097758     -3.567541      2.586385
  C      -2.734389     -4.471744      1.445321
  C      -2.428273     -5.881991      1.967575
  N      -3.496749     -6.304580      2.932969
  C      -4.769140     -6.732442      2.260025
  C      -5.961252     -6.536783      3.213959
  N      -5.909883     -5.170787      3.786397
  Mo     -4.052467     -4.399746      4.090930
  N      -2.813841     -5.349176      5.369912
  C      -2.141834     -6.610309      4.980982
  C      -3.006573     -7.309627      3.923340
  H      -2.007531     -7.290470      5.838183
  H      -1.132612     -6.408798      4.577977
  H      -3.888048     -7.746988      4.412037
  H      -2.452925     -8.119418      3.417962
  H      -6.886543     -6.682152      2.630194
  H      -5.953691     -7.320554      3.996778
  H      -4.905549     -6.098606      1.374147
  H      -4.700082     -7.782878      1.928040
  H      -1.857313     -4.110324      0.895025
  H      -3.562603     -4.487493      0.717617
  H      -1.483372     -5.844132      2.527576
  H      -2.313440     -6.618825      1.152423
  C       0.075409     -2.393446      3.701310
  N      -1.370753     -2.525958      3.932091
  C      -2.330833     -2.315259      2.799716
  C      -1.659548     -1.736525      1.547390
  C      -2.625729     -1.420104      0.428910
  C      -3.781121     -0.655741      0.653045
  C      -4.663064     -0.370833     -0.390738
  C      -4.405121     -0.842795     -1.680643
  C      -3.255360     -1.598286     -1.918667
  C      -2.377106     -1.883338     -0.870440
  C      -7.544427     -6.349514      6.640678
  N      -6.743247     -5.241026      6.109310
  C      -6.985486     -4.756678      4.714876
  C      -8.394849     -5.058904      4.201225
  C      -9.505169     -4.278388      4.875800
  C     -10.778178     -4.272917      4.283342
  C     -11.835501     -3.565376      4.854413
  C     -11.639745     -2.842957      6.035072
  C     -10.381633     -2.842717      6.637531
  C      -9.322842     -3.554284      6.064054
  C      -3.073300     -5.418456      8.903951
  N      -3.346202     -4.714368      7.643753
  C      -2.307495     -4.609189      6.566564
  C      -0.884028     -4.942204      7.014874
  C      -0.316999     -3.951560      8.010465
  C       0.357542     -4.413211      9.149010
  C       0.921823     -3.519989     10.062492
  C       0.820008     -2.143651      9.849106
  C       0.156751     -1.671222      8.713832
  C      -0.405463     -2.566727      7.801583
  H       0.485786     -3.035397      2.898871
  H       0.580933     -2.663903      4.639378
  H       0.344150     -1.352689      3.478943
  H      -1.521731     -3.494664      4.218747
  H      -3.072493     -1.576582      3.143308
  H      -0.864529     -2.396465      1.173785
  H      -1.156018     -0.811058      1.870101
  H      -3.994128     -0.272670      1.653123
  H      -5.555531      0.226356     -0.195004
  H      -5.094949     -0.618721     -2.495848
  H      -3.039533     -1.967404     -2.922969
  H      -1.478730     -2.475889     -1.063094
  H      -7.196250     -6.566287      7.659936
  H      -8.599862     -6.057216      6.709877
  H      -7.477347     -7.280420      6.049323
  H      -5.752013     -5.503742      6.179890
  H      -6.904096     -3.658192      4.735897
  H      -8.386295     -4.799513      3.130634
  H      -8.614328     -6.137787      4.250932
  H     -10.936873     -4.829172      3.355878
  H     -12.815915     -3.575428      4.374923
  H     -12.464535     -2.286394      6.482823
  H     -10.219146     -2.288323      7.563900
  H      -8.351631     -3.578286      6.567997
  H      -2.383211     -4.839513      9.528496
  H      -2.662806     -6.433145      8.766902
  H      -4.035928     -5.502152      9.429840
  H      -4.094313     -5.235983      7.180341
  H      -2.287800     -3.554009      6.256546
  H      -0.250520     -4.932998      6.111797
  H      -0.821398     -5.959710      7.426297
  H       0.436518     -5.489303      9.323218
  H       1.440813     -3.901576     10.943473
  H       1.257705     -1.442183     10.560994
  H       0.079376     -0.597796      8.531610
  H      -0.902926     -2.174992      6.910528
  N      -4.594726     -2.929691      5.078333
  N      -4.997985     -2.782897      6.481168
  H      -5.134739     -1.791277      6.716748
  H      -5.898748     -3.297897      6.612802
  H      -4.307474     -3.271534      7.168683
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.318934327585
  N      -3.086887     -3.577290      2.607554
  C      -2.725105     -4.474755      1.464478
  C      -2.426767     -5.887153      1.980682
  N      -3.498375     -6.308814      2.940107
  C      -4.767794     -6.731246      2.263023
  C      -5.959802     -6.538664      3.214905
  N      -5.905352     -5.177463      3.791339
  Mo     -4.049966     -4.408150      4.103689
  N      -2.808829     -5.357102      5.375351
  C      -2.148681     -6.623335      4.990085
  C      -3.014877     -7.315912      3.930093
  H      -2.023656     -7.303839      5.848638
  H      -1.136151     -6.431153      4.590888
  H      -3.899327     -7.749241      4.417015
  H      -2.464536     -8.128416      3.425317
  H      -6.884545     -6.680220      2.629303
  H      -5.954979     -7.325498      3.994700
  H      -4.901135     -6.091829      1.380644
  H      -4.699748     -7.779985      1.925232
  H      -1.844240     -4.113943      0.919673
  H      -3.550905     -4.483149      0.733936
  H      -1.483054     -5.855775      2.542987
  H      -2.312999     -6.620742      1.162401
  C       0.085440     -2.389717      3.712691
  N      -1.358168     -2.536213      3.947631
  C      -2.325458     -2.322891      2.823941
  C      -1.667977     -1.732963      1.569144
  C      -2.646285     -1.417904      0.461080
  C      -3.799980     -0.654750      0.698103
  C      -4.694104     -0.371273     -0.335667
  C      -4.450143     -0.843186     -1.628362
  C      -3.302005     -1.597034     -1.879318
  C      -2.411592     -1.880837     -0.840989
  C      -7.574281     -6.349029      6.629847
  N      -6.758731     -5.247835      6.105647
  C      -6.985600     -4.759099      4.709890
  C      -8.391623     -5.053964      4.181830
  C      -9.506014     -4.264375      4.838701
  C     -10.769407     -4.249600      4.225922
  C     -11.830839     -3.535098      4.780477
  C     -11.648959     -2.814579      5.964566
  C     -10.400455     -2.822873      6.586648
  C      -9.337713     -3.541603      6.029591
  C      -3.026685     -5.401228      8.938172
  N      -3.337647     -4.753664      7.656250
  C      -2.304982     -4.624409      6.573370
  C      -0.872137     -4.945003      7.003785
  C      -0.297536     -3.946815      7.987171
  C       0.376031     -4.397766      9.130539
  C       0.945987     -3.495995     10.032113
  C       0.851186     -2.121909      9.801402
  C       0.189653     -1.660301      8.660577
  C      -0.378213     -2.564266      7.760213
  H       0.498306     -3.022026      2.903793
  H       0.597365     -2.662381      4.646661
  H       0.343993     -1.344919      3.496775
  H      -1.503088     -3.505877      4.236116
  H      -3.069251     -1.589520      3.174541
  H      -0.871310     -2.385472      1.185965
  H      -1.168488     -0.805491      1.892492
  H      -4.001885     -0.271296      1.700383
  H      -5.585017      0.225024     -0.129985
  H      -5.149410     -0.620006     -2.435836
  H      -3.096807     -1.965649     -2.886111
  H      -1.514393     -2.471845     -1.043861
  H      -7.234447     -6.571822      7.650622
  H      -8.627107     -6.046079      6.693245
  H      -7.513084     -7.278992      6.036452
  H      -5.770327     -5.517102      6.185976
  H      -6.898753     -3.661216      4.733812
  H      -8.369068     -4.799495      3.110289
  H      -8.618431     -6.131296      4.234003
  H     -10.917154     -4.804452      3.295724
  H     -12.803561     -3.538105      4.285316
  H     -12.476953     -2.252482      6.399476
  H     -10.248585     -2.269410      7.515436
  H      -8.374398     -3.569806      6.547385
  H      -2.364026     -4.768455      9.539716
  H      -2.566425     -6.398060      8.833080
  H      -3.981147     -5.515283      9.472759
  H      -4.061013     -5.323211      7.209525
  H      -2.299968     -3.566279      6.272907
  H      -0.252779     -4.932326      6.090958
  H      -0.794787     -5.961200      7.415842
  H       0.449552     -5.472032      9.318278
  H       1.464140     -3.869130     10.917295
  H       1.293436     -1.413798     10.503958
  H       0.118484     -0.588824      8.464468
  H      -0.873244     -2.181819      6.863702
  N      -4.598855     -2.945656      5.096590
  N      -5.008842     -2.834909      6.502366
  H      -5.155237     -1.850209      6.760118
  H      -5.906378     -3.362724      6.619969
  H      -4.315876     -3.334010      7.181580
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.321276992664
  N      -3.075618     -3.586430      2.627362
  C      -2.715199     -4.477498      1.482946
  C      -2.424730     -5.891860      1.993531
  N      -3.499328     -6.312098      2.947225
  C      -4.765665     -6.729529      2.266339
  C      -5.957479     -6.539642      3.216068
  N      -5.899947     -5.183075      3.795964
  Mo     -4.046949     -4.415361      4.115634
  N      -2.803611     -5.362868      5.380906
  C      -2.155950     -6.634525      4.999800
  C      -3.023007     -7.320647      3.937497
  H      -2.040992     -7.314950      5.860026
  H      -1.139883     -6.452438      4.604883
  H      -3.910708     -7.749641      4.422357
  H      -2.475857     -8.136183      3.434002
  H      -6.881627     -6.677641      2.628649
  H      -5.955573     -7.329184      3.993161
  H      -4.896090     -6.084963      1.387206
  H      -4.698504     -7.776671      1.923166
  H      -1.830510     -4.117331      0.943682
  H      -3.538453     -4.478929      0.749474
  H      -1.482121     -5.867165      2.557960
  H      -2.312406     -6.622436      1.172302
  C       0.095886     -2.385632      3.720996
  N      -1.344909     -2.545668      3.960875
  C      -2.320178     -2.329778      2.846637
  C      -1.677700     -1.728057      1.589366
  C      -2.668825     -1.415380      0.492342
  C      -3.821137     -0.654259      0.742644
  C      -4.728049     -0.373138     -0.280568
  C      -4.498397     -0.845127     -1.575905
  C      -3.351635     -1.596587     -1.840161
  C      -2.448449     -1.878218     -0.812268
  C      -7.602992     -6.346391      6.619046
  N      -6.773444     -5.252681      6.101555
  C      -6.985071     -4.760576      4.704287
  C      -8.387219     -5.049593      4.161835
  C      -9.506332     -4.252529      4.801148
  C     -10.759696     -4.229890      4.168118
  C     -11.825953     -3.510176      4.706416
  C     -11.659127     -2.792003      5.894198
  C     -10.420655     -2.807539      6.535897
  C      -9.353238     -3.531667      5.994963
  C      -2.985502     -5.369665      8.972631
  N      -3.329746     -4.789076      7.666962
  C      -2.301500     -4.638059      6.580097
  C      -0.860794     -4.950381      6.993968
  C      -0.277050     -3.946982      7.966206
  C       0.393845     -4.389467      9.114388
  C       0.970555     -3.481203     10.005147
  C       0.885362     -2.109234      9.758334
  C       0.226927     -1.656270      8.612159
  C      -0.347598     -2.566668      7.722538
  H       0.510374     -3.008299      2.905365
  H       0.614810     -2.660665      4.650407
  H       0.344389     -1.336985      3.511476
  H      -1.484075     -3.516156      4.251279
  H      -3.066133     -1.602244      3.204984
  H      -0.879257     -2.372536      1.196273
  H      -1.182804     -0.798242      1.913190
  H      -4.011766     -0.270384      1.747019
  H      -5.617642      0.221639     -0.064660
  H      -5.207565     -0.623541     -2.375240
  H      -3.157355     -1.964818     -2.849335
  H      -1.552248     -2.467100     -1.025678
  H      -7.271368     -6.574706      7.641302
  H      -8.653123     -6.032982      6.676687
  H      -7.547550     -7.275566      6.023906
  H      -5.788061     -5.528448      6.191182
  H      -6.893481     -3.663282      4.730805
  H      -8.351085     -4.799927      3.089559
  H      -8.620191     -6.125567      4.216298
  H     -10.895599     -4.783046      3.235024
  H     -12.790628     -3.507170      4.195609
  H     -12.490923     -2.225805      6.316513
  H     -10.280352     -2.255459      7.467380
  H      -8.398141     -3.563295      6.526695
  H      -2.358044     -4.679595      9.548279
  H      -2.471597     -6.343073      8.905158
  H      -3.931397     -5.515046      9.514405
  H      -4.023200     -5.408914      7.239239
  H      -2.308134     -3.577106      6.289515
  H      -0.254918     -4.935361      6.072146
  H      -0.771679     -5.965717      7.405780
  H       0.459606     -5.462002      9.314827
  H       1.486632     -3.847573     10.894449
  H       1.332970     -1.396083     10.452465
  H       0.163774     -0.586629      8.403314
  H      -0.839740     -2.191948      6.821063
  N      -4.601130     -2.959301      5.112821
  N      -5.015747     -2.880672      6.520811
  H      -5.163427     -1.901988      6.799838
  H      -5.916137     -3.410564      6.623245
  H      -4.325995     -3.398372      7.191399
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.323532127672
  N      -3.064900     -3.594158      2.645516
  C      -2.706107     -4.478836      1.499712
  C      -2.422626     -5.894964      2.004742
  N      -3.499434     -6.313737      2.953568
  C      -4.763096     -6.726744      2.269894
  C      -5.954239     -6.539641      3.218149
  N      -5.893675     -5.187629      3.801488
  Mo     -4.043098     -4.421022      4.126962
  N      -2.796322     -5.366446      5.385561
  C      -2.161116     -6.643222      5.007993
  C      -3.029385     -7.323250      3.944070
  H      -2.055587     -7.323452      5.869782
  H      -1.141864     -6.471153      4.616793
  H      -3.919914     -7.748128      4.427402
  H      -2.485406     -8.141737      3.441783
  H      -6.878069     -6.674300      2.629434
  H      -5.954734     -7.331849      3.992565
  H      -4.891533     -6.077343      1.393947
  H      -4.696694     -7.772328      1.921554
  H      -1.818080     -4.119133      0.965338
  H      -3.527237     -4.473835      0.763836
  H      -1.480720     -5.876745      2.570555
  H      -2.312224     -6.622580      1.180568
  C       0.106306     -2.379337      3.723781
  N      -1.331228     -2.553019      3.970356
  C      -2.315846     -2.335012      2.866944
  C      -1.689883     -1.721191      1.606860
  C      -2.694694     -1.413373      0.521265
  C      -3.846692     -0.656072      0.784692
  C      -4.767351     -0.380071     -0.227585
  C      -4.551950     -0.853193     -1.525017
  C      -3.405550     -1.600531     -1.802413
  C      -2.488612     -1.877206     -0.785339
  C      -7.628824     -6.343254      6.609514
  N      -6.786516     -5.256435      6.098438
  C      -6.983558     -4.761302      4.699819
  C      -8.381560     -5.045344      4.143154
  C      -9.505667     -4.240675      4.763666
  C     -10.748624     -4.212363      4.110415
  C     -11.820109     -3.487489      4.631103
  C     -11.669109     -2.769414      5.821115
  C     -10.441003     -2.789880      6.482330
  C      -9.368513     -3.519417      5.958903
  C      -2.949005     -5.327102      9.005304
  N      -3.320413     -4.821820      7.675597
  C      -2.295136     -4.650751      6.586487
  C      -0.847961     -4.958215      6.985541
  C      -0.255673     -3.952685      7.949974
  C       0.413373     -4.389885      9.101200
  C       0.995688     -3.477680      9.984323
  C       0.917870     -2.107208      9.726602
  C       0.261307     -1.659675      8.577126
  C      -0.318656     -2.573978      7.695037
  H       0.521209     -2.992151      2.900821
  H       0.633612     -2.656772      4.647730
  H       0.344388     -1.326933      3.520514
  H      -1.464298     -3.524101      4.262803
  H      -3.063852     -1.613850      3.234031
  H      -0.889184     -2.356787      1.203866
  H      -1.200701     -0.788226      1.930459
  H      -4.026235     -0.271172      1.790765
  H      -5.656476      0.211773     -0.001572
  H      -5.271800     -0.635403     -2.315909
  H      -3.222192     -1.969246     -2.813534
  H      -1.592700     -2.462738     -1.009142
  H      -7.304939     -6.576575      7.633121
  H      -8.676416     -6.020396      6.661727
  H      -7.578465     -7.271691      6.012763
  H      -5.803926     -5.538216      6.196751
  H      -6.887693     -3.664578      4.728910
  H      -8.331790     -4.801550      3.070091
  H      -8.620337     -6.119936      4.200873
  H     -10.872059     -4.765572      3.175532
  H     -12.776434     -3.480249      4.104719
  H     -12.505018     -2.199127      6.229762
  H     -10.312824     -2.237348      7.415352
  H      -8.421798     -3.552554      6.504453
  H      -2.363731     -4.578950      9.552082
  H      -2.379494     -6.270862      8.979328
  H      -3.885643     -5.504207      9.553326
  H      -3.979396     -5.491845      7.268640
  H      -2.310584     -3.586846      6.306796
  H      -0.254163     -4.939624      6.055916
  H      -0.749171     -5.973782      7.394710
  H       0.473072     -5.461162      9.310359
  H       1.510504     -3.839755     10.876205
  H       1.369889     -1.391019     10.414847
  H       0.204108     -0.591319      8.359766
  H      -0.809744     -2.204446      6.790752
  N      -4.601235     -2.970962      5.128171
  N      -5.017277     -2.922358      6.538268
  H      -5.164698     -1.949600      6.837468
  H      -5.920470     -3.452925      6.628297
  H      -4.329155     -3.458618      7.198569
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.325660345386
  N      -3.053572     -3.601404      2.663808
  C      -2.695817     -4.479800      1.516908
  C      -2.419438     -5.897765      2.016478
  N      -3.498594     -6.314968      2.960302
  C      -4.759382     -6.723723      2.273633
  C      -5.949915     -6.539415      3.220113
  N      -5.886284     -5.192069      3.807227
  Mo     -4.038549     -4.426333      4.138640
  N      -2.788616     -5.369413      5.391108
  C      -2.166027     -6.651292      5.016820
  C      -3.035263     -7.325268      3.951262
  H      -2.070127     -7.331366      5.880037
  H      -1.143557     -6.489495      4.629564
  H      -3.928830     -7.745855      4.432766
  H      -2.494409     -8.146866      3.450521
  H      -6.873330     -6.670490      2.629962
  H      -5.953150     -7.334349      3.991750
  H      -4.885769     -6.069582      1.400841
  H      -4.693488     -7.767711      1.920154
  H      -1.804248     -4.120534      0.987830
  H      -3.514444     -4.468554      0.778280
  H      -1.478304     -5.886298      2.583718
  H      -2.311118     -6.622417      1.189369
  C       0.117137     -2.372331      3.725735
  N      -1.316925     -2.559375      3.979531
  C      -2.311432     -2.339538      2.887492
  C      -1.703680     -1.712797      1.624489
  C      -2.723199     -1.411016      0.551292
  C      -3.875567     -0.659236      0.828840
  C      -4.811029     -0.389674     -0.171522
  C      -4.610286     -0.863597     -1.471065
  C      -3.463586     -1.605119     -1.762595
  C      -2.531823     -1.875485     -0.757319
  C      -7.654368     -6.340647      6.598604
  N      -6.799577     -5.260311      6.094836
  C      -6.981388     -4.762211      4.695082
  C      -8.374681     -5.041379      4.123438
  C      -9.503835     -4.229461      4.724699
  C     -10.735760     -4.195810      4.050903
  C     -11.812480     -3.465958      4.553448
  C     -11.677943     -2.747901      5.745492
  C     -10.460821     -2.773069      6.426580
  C      -9.383231     -3.507831      5.921184
  C      -2.920055     -5.274801      9.035760
  N      -3.311404     -4.850846      7.683251
  C      -2.287469     -4.663261      6.593675
  C      -0.835458     -4.970166      6.980185
  C      -0.232742     -3.962665      7.935724
  C       0.436798     -4.394426      9.088637
  C       1.026309     -3.478305      9.962919
  C       0.955172     -2.109467      9.694471
  C       0.298259     -1.667484      8.542989
  C      -0.288719     -2.585697      7.669634
  H       0.531789     -2.975277      2.895285
  H       0.653256     -2.652213      4.643830
  H       0.344952     -1.316358      3.528726
  H      -1.444037     -3.531060      4.273875
  H      -3.061643     -1.625454      3.264001
  H      -0.900695     -2.338677      1.210869
  H      -1.220869     -0.776339      1.947698
  H      -4.043813     -0.273717      1.836678
  H      -5.700228      0.197902      0.065351
  H      -5.341650     -0.650660     -2.252751
  H      -3.291474     -1.974042     -2.775686
  H      -1.635702     -2.456363     -0.992304
  H      -7.338848     -6.578899      7.623701
  H      -8.699512     -6.008885      6.644771
  H      -7.608224     -7.268230      6.000147
  H      -5.819953     -5.547967      6.201934
  H      -6.881389     -3.666051      4.727047
  H      -8.310972     -4.803211      3.049865
  H      -8.619193     -6.114565      4.184007
  H     -10.846198     -4.749082      3.114359
  H     -12.759947     -3.454656      4.011228
  H     -12.517984     -2.173675      6.140062
  H     -10.345294     -2.220065      7.361020
  H      -8.445336     -3.542437      6.480847
  H      -2.380385     -4.471258      9.549982
  H      -2.297481     -6.184308      9.053295
  H      -3.846652     -5.480828      9.590345
  H      -3.933383     -5.568738      7.299643
  H      -2.307936     -3.596568      6.324643
  H      -0.252651     -4.951355      6.043606
  H      -0.730738     -5.985634      7.388346
  H       0.491502     -5.464323      9.306246
  H       1.541733     -3.835991     10.856297
  H       1.412878     -1.390289     10.375910
  H       0.246483     -0.600529      8.317229
  H      -0.780845     -2.221413      6.763690
  N      -4.600523     -2.981916      5.143548
  N      -5.018875     -2.960678      6.554538
  H      -5.162509     -1.993422      6.872851
  H      -5.927208     -3.487230      6.631655
  H      -4.335188     -3.518204      7.204922
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.327790614170
  N      -3.041838     -3.607977      2.680362
  C      -2.683962     -4.480695      1.533580
  C      -2.414081     -5.900028      2.028583
  N      -3.495129     -6.315929      2.967759
  C      -4.752444     -6.722030      2.278445
  C      -5.942127     -6.540734      3.222983
  N      -5.875543     -5.198113      3.813572
  Mo     -4.032200     -4.431230      4.149793
  N      -2.779475     -5.369611      5.396997
  C      -2.169307     -6.656755      5.027201
  C      -3.038165     -7.325746      3.960007
  H      -2.083683     -7.335906      5.892382
  H      -1.143381     -6.505561      4.644714
  H      -3.934775     -7.742441      4.439249
  H      -2.499611     -8.150427      3.461672
  H      -6.865282     -6.668600      2.631804
  H      -5.947842     -7.338002      3.992200
  H      -4.877345     -6.063791      1.408425
  H      -4.685982     -7.764505      1.920327
  H      -1.788675     -4.121681      1.010213
  H      -3.499515     -4.464366      0.791602
  H      -1.473567     -5.894979      2.596922
  H      -2.308099     -6.622107      1.198866
  C       0.127844     -2.361113      3.721247
  N      -1.302122     -2.562155      3.984502
  C      -2.308575     -2.342236      2.905473
  C      -1.723343     -1.700883      1.638832
  C      -2.760583     -1.407084      0.580858
  C      -3.913723     -0.662973      0.875629
  C      -4.866807     -0.401439     -0.110116
  C      -4.683202     -0.875667     -1.412142
  C      -3.535867     -1.609270     -1.720883
  C      -2.586438     -1.871722     -0.730084
  C      -7.676375     -6.340218      6.587186
  N      -6.809853     -5.265598      6.091349
  C      -6.976267     -4.765291      4.690592
  C      -8.364117     -5.040721      4.103240
  C      -9.498710     -4.220698      4.682439
  C     -10.718597     -4.183671      3.987026
  C     -11.800828     -3.447909      4.468611
  C     -11.684025     -2.726954      5.660846
  C     -10.478845     -2.754840      6.362780
  C      -9.395861     -3.495762      5.878232
  C      -2.901836     -5.198873      9.063429
  N      -3.304876     -4.866943      7.688522
  C      -2.278623     -4.672562      6.601231
  C      -0.825411     -4.988749      6.980847
  C      -0.208107     -3.982403      7.927923
  C       0.455250     -4.412151      9.085031
  C       1.055908     -3.495545      9.951193
  C       1.002237     -2.128354      9.670195
  C       0.351766     -1.688559      8.514159
  C      -0.246283     -2.607290      7.648871
  H       0.540962     -2.954169      2.882825
  H       0.674461     -2.642730      4.632563
  H       0.344616     -1.301661      3.529852
  H      -1.422220     -3.534535      4.281108
  H      -3.061734     -1.637086      3.292949
  H      -0.918126     -2.315306      1.212449
  H      -1.247920     -0.760217      1.960946
  H      -4.068767     -0.277274      1.885572
  H      -5.756340      0.180269      0.139949
  H      -5.428250     -0.668798     -2.182560
  H      -3.376936     -1.977936     -2.736301
  H      -1.689821     -2.446221     -0.978689
  H      -7.369817     -6.582851      7.614012
  H      -8.719358     -6.000653      6.626488
  H      -7.633006     -7.267002      5.987213
  H      -5.833254     -5.558693      6.207827
  H      -6.872979     -3.669589      4.724968
  H      -8.285861     -4.809924      3.029027
  H      -8.614354     -6.112374      4.168063
  H     -10.815046     -4.739192      3.050178
  H     -12.738640     -3.434047      3.909772
  H     -12.528427     -2.148037      6.039108
  H     -10.376967     -2.198997      7.297187
  H      -8.467406     -3.530084      6.452597
  H      -2.409028     -4.341871      9.537078
  H      -2.230634     -6.070387      9.130301
  H      -3.818045     -5.426490      9.626416
  H      -3.890448     -5.629504      7.334508
  H      -2.296051     -3.603564      6.340941
  H      -0.250009     -4.976226      6.039573
  H      -0.724236     -6.004127      7.390396
  H       0.496584     -5.480676      9.312503
  H       1.566548     -3.851484     10.848102
  H       1.468770     -1.408864     10.345416
  H       0.314001     -0.623060      8.278589
  H      -0.733942     -2.245744      6.739293
  N      -4.597942     -2.991634      5.157564
  N      -5.018153     -2.990969      6.568223
  H      -5.159431     -2.028093      6.900874
  H      -5.929724     -3.515447      6.637156
  H      -4.335528     -3.563390      7.210080
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.329675311851
  N      -3.029989     -3.616070      2.695472
  C      -2.670544     -4.483665      1.549079
  C      -2.407387     -5.904364      2.040335
  N      -3.491030     -6.318375      2.974637
  C      -4.745151     -6.721866      2.282213
  C      -5.934983     -6.542937      3.224256
  N      -5.865889     -5.204562      3.818489
  Mo     -4.026248     -4.436919      4.159580
  N      -2.770103     -5.370355      5.402748
  C      -2.171630     -6.662507      5.037093
  C      -3.040625     -7.327321      3.968848
  H      -2.095215     -7.340718      5.904031
  H      -1.142700     -6.521585      4.658621
  H      -3.940225     -7.739687      4.446229
  H      -2.504425     -8.155424      3.473467
  H      -6.857395     -6.667450      2.631271
  H      -5.943964     -7.342575      3.991008
  H      -4.868098     -6.059988      1.414578
  H      -4.678225     -7.763015      1.920069
  H      -1.771085     -4.125031      1.032133
  H      -3.482315     -4.462571      0.803044
  H      -1.467980     -5.905306      2.610483
  H      -2.302882     -6.624158      1.208410
  C       0.138058     -2.351504      3.714996
  N      -1.287604     -2.566099      3.987662
  C      -2.305672     -2.346394      2.921744
  C      -1.742403     -1.690775      1.652136
  C      -2.796928     -1.404326      0.609723
  C      -3.950297     -0.667602      0.921851
  C      -4.920450     -0.413449     -0.049024
  C      -4.754055     -0.887742     -1.353380
  C      -3.606737     -1.613892     -1.679408
  C      -2.640167     -1.869043     -0.703351
  C      -7.698896     -6.340037      6.574308
  N      -6.821140     -5.271017      6.086419
  C      -6.972252     -4.768175      4.684740
  C      -8.354977     -5.038708      4.082508
  C      -9.493581     -4.211089      4.642322
  C     -10.701722     -4.168527      3.926812
  C     -11.788101     -3.427089      4.389874
  C     -11.687390     -2.705701      5.583343
  C     -10.493880     -2.738560      6.304743
  C      -9.406833     -3.485351      5.838588
  C      -2.883809     -5.120424      9.085480
  N      -3.295646     -4.883051      7.693559
  C      -2.268894     -4.680814      6.607535
  C      -0.814109     -5.003725      6.980134
  C      -0.184769     -3.999463      7.921155
  C       0.474065     -4.428841      9.080822
  C       1.083868     -3.513022      9.941372
  C       1.043805     -2.147040      9.652102
  C       0.397928     -1.707715      8.493267
  C      -0.209102     -2.625726      7.633485
  H       0.549371     -2.934874      2.868820
  H       0.695135     -2.634613      4.619437
  H       0.343908     -1.288793      3.529057
  H      -1.401184     -3.538700      4.286520
  H      -3.061466     -1.650069      3.319987
  H      -0.935612     -2.293905      1.212661
  H      -1.274032     -0.746321      1.973672
  H      -4.092106     -0.281967      1.933813
  H      -5.809818      0.162695      0.214341
  H      -5.512372     -0.686449     -2.112309
  H      -3.461093     -1.982195     -2.696997
  H      -1.743585     -2.437547     -0.965586
  H      -7.400996     -6.587063      7.602640
  H      -8.739644     -5.992822      6.607154
  H      -7.658334     -7.265949      5.972727
  H      -5.847540     -5.569456      6.211224
  H      -6.865018     -3.673049      4.721976
  H      -8.263040     -4.813773      3.008154
  H      -8.611389     -6.108729      4.150219
  H     -10.785448     -4.724347      2.988861
  H     -12.716478     -3.408943      3.815533
  H     -12.535077     -2.122318      5.947240
  H     -10.404388     -2.181950      7.239994
  H      -8.487627     -3.521475      6.426876
  H      -2.441191     -4.213711      9.514376
  H      -2.164748     -5.947414      9.199092
  H      -3.787498     -5.369636      9.659145
  H      -3.841599     -5.688623      7.372637
  H      -2.285578     -3.609579      6.355933
  H      -0.245544     -4.994958      6.034698
  H      -0.715070     -6.019503      7.389522
  H       0.504783     -5.496367      9.314879
  H       1.591026     -3.868536     10.840481
  H       1.517462     -1.428206     10.323117
  H       0.370973     -0.643279      8.251300
  H      -0.694163     -2.265305      6.721958
  N      -4.595596     -3.001496      5.168893
  N      -5.017887     -3.021424      6.579075
  H      -5.152336     -2.062941      6.926853
  H      -5.935858     -3.537710      6.637820
  H      -4.340325     -3.614839      7.211378
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.331433872398
  N      -3.017266     -3.624250      2.713594
  C      -2.654376     -4.486288      1.567975
  C      -2.398816     -5.908546      2.055369
  N      -3.485937     -6.320999      2.983676
  C      -4.736084     -6.721647      2.286773
  C      -5.926946     -6.545188      3.225198
  N      -5.855331     -5.211596      3.824289
  Mo     -4.020091     -4.443193      4.171965
  N      -2.761849     -5.371871      5.411554
  C      -2.174871     -6.668918      5.050121
  C      -3.043051     -7.329285      3.979986
  H      -2.108469     -7.346233      5.918722
  H      -1.142699     -6.538453      4.676520
  H      -3.946101     -7.737403      4.454462
  H      -2.508784     -8.160715      3.487904
  H      -6.848126     -6.665383      2.629545
  H      -5.940366     -7.347662      3.988942
  H      -4.856198     -6.055894      1.421626
  H      -4.668251     -7.761291      1.920280
  H      -1.749726     -4.128033      1.059298
  H      -3.460871     -4.460018      0.816366
  H      -1.461066     -5.916077      2.628135
  H      -2.295333     -6.625750      1.221067
  C       0.148869     -2.341818      3.710943
  N      -1.272161     -2.569869      3.993672
  C      -2.302664     -2.350477      2.941778
  C      -1.763764     -1.679042      1.669550
  C      -2.837221     -1.400829      0.644742
  C      -3.990543     -0.672514      0.976275
  C      -4.979505     -0.426946      0.022383
  C      -4.832426     -0.901652     -1.284166
  C      -3.685512     -1.619481     -1.629468
  C      -2.700019     -1.866078     -0.670268
  C      -7.724862     -6.341859      6.557489
  N      -6.835162     -5.278046      6.080149
  C      -6.968594     -4.771997      4.678094
  C      -8.344899     -5.037420      4.058519
  C      -9.487808     -4.201657      4.596583
  C     -10.682421     -4.153184      3.858937
  C     -11.773005     -3.405364      4.301209
  C     -11.690192     -2.683200      5.495597
  C     -10.510087     -2.721407      6.238444
  C      -9.418889     -3.474780      5.792991
  C      -2.873207     -5.043047      9.104373
  N      -3.287966     -4.898279      7.700617
  C      -2.260249     -4.689921      6.617223
  C      -0.804631     -5.022336      6.983592
  C      -0.158842     -4.018118      7.913167
  C       0.500362     -4.444192      9.073687
  C       1.123961     -3.527398      9.923159
  C       1.097475     -2.163693      9.621701
  C       0.451612     -1.727774      8.461573
  C      -0.168964     -2.646894      7.612728
  H       0.557594     -2.915226      2.856647
  H       0.716788     -2.626661      4.608010
  H       0.343971     -1.275986      3.530804
  H      -1.378989     -3.542808      4.294487
  H      -3.061304     -1.664245      3.351981
  H      -0.955834     -2.269544      1.215181
  H      -1.302964     -0.730691      1.990673
  H      -4.117525     -0.286873      1.990250
  H      -5.868441      0.142888      0.300572
  H      -5.605385     -0.706939     -2.029951
  H      -3.554892     -1.987777     -2.649114
  H      -1.803870     -2.428061     -0.947592
  H      -7.437764     -6.593728      7.587718
  H      -8.763405     -5.987267      6.581984
  H      -7.685651     -7.266555      5.953879
  H      -5.865052     -5.582199      6.214922
  H      -6.857522     -3.677444      4.718700
  H      -8.237536     -4.818652      2.984351
  H      -8.607939     -6.105664      4.128637
  H     -10.752007     -4.709504      2.920103
  H     -12.690549     -3.382641      3.709847
  H     -12.541203     -2.094808      5.843347
  H     -10.434418     -2.163787      7.174317
  H      -8.510250     -3.513121      6.396794
  H      -2.478717     -4.093947      9.486760
  H      -2.113107     -5.824498      9.261597
  H      -3.764469     -5.308616      9.689693
  H      -3.795514     -5.741247      7.414458
  H      -2.273992     -3.616404      6.374723
  H      -0.243545     -5.023095      6.033693
  H      -0.710847     -6.037078      7.397294
  H       0.520897     -5.509882      9.317165
  H       1.631364     -3.880253     10.823197
  H       1.581901     -1.444126     10.284209
  H       0.435472     -0.665309      8.210094
  H      -0.655143     -2.289784      6.700414
  N      -4.592251     -3.011355      5.183424
  N      -5.015569     -3.046670      6.592746
  H      -5.144855     -2.091684      6.951906
  H      -5.937399     -3.557738      6.645781
  H      -4.338920     -3.654543      7.216449
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.332959677206
  N      -3.004360     -3.633365      2.731100
  C      -2.636768     -4.490269      1.586640
  C      -2.389392     -5.914391      2.070256
  N      -3.480206     -6.324849      2.992748
  C      -4.726522     -6.723017      2.291360
  C      -5.918642     -6.548468      3.225771
  N      -5.844151     -5.219553      3.830082
  Mo     -4.013279     -4.450266      4.184559
  N      -2.752995     -5.373891      5.421428
  C      -2.177194     -6.675640      5.063581
  C      -3.044723     -7.332035      3.991655
  H      -2.120398     -7.352329      5.933528
  H      -1.141984     -6.555476      4.694693
  H      -3.951216     -7.735827      4.463200
  H      -2.512280     -8.166939      3.503304
  H      -6.838402     -6.663822      2.627155
  H      -5.937163     -7.353797      3.986409
  H      -4.843614     -6.053775      1.428410
  H      -4.657725     -7.761292      1.921010
  H      -1.726419     -4.132336      1.087361
  H      -3.437095     -4.458760      0.828644
  H      -1.453374     -5.928969      2.645640
  H      -2.287252     -6.629031      1.233606
  C       0.159713     -2.332938      3.704067
  N      -1.256283     -2.573754      3.998073
  C      -2.299857     -2.355176      2.961207
  C      -1.786581     -1.667151      1.686991
  C      -2.879431     -1.397409      0.680932
  C      -4.032377     -0.678140      1.032819
  C      -5.040416     -0.441367      0.096950
  C      -4.913255     -0.916112     -1.211677
  C      -3.767100     -1.625056     -1.577167
  C      -2.762423     -1.862904     -0.635852
  C      -7.750385     -6.343766      6.539760
  N      -6.848982     -5.285114      6.073282
  C      -6.964639     -4.776200      4.670861
  C      -8.334352     -5.036113      4.034138
  C      -9.480417     -4.191311      4.550437
  C     -10.661498     -4.136902      3.791642
  C     -11.754994     -3.381406      4.212931
  C     -11.688777     -2.657189      5.407090
  C     -10.522060     -2.700816      6.170446
  C      -9.427990     -3.462027      5.745882
  C      -2.862405     -4.968019      9.117987
  N      -3.278266     -4.910988      7.708299
  C      -2.250421     -4.698156      6.627406
  C      -0.794524     -5.040084      6.989226
  C      -0.133419     -4.035702      7.907631
  C       0.529256     -4.458535      9.067239
  C       1.166194     -3.540802      9.905604
  C       1.149743     -2.179284      9.593773
  C       0.500640     -1.746637      8.434268
  C      -0.133133     -2.666810      7.596431
  H       0.564697     -2.896729      2.841543
  H       0.739064     -2.619333      4.593231
  H       0.344346     -1.264241      3.529381
  H      -1.356848     -3.546632      4.300510
  H      -3.061112     -1.679803      3.384368
  H      -0.978016     -2.244047      1.216444
  H      -1.333679     -0.715011      2.008234
  H      -4.144029     -0.292794      2.048759
  H      -5.928637      0.121743      0.390648
  H      -5.701038     -0.728094     -1.943528
  H      -3.651995     -1.993050     -2.598783
  H      -1.866953     -2.417899     -0.928920
  H      -7.474366     -6.600280      7.571864
  H      -8.786665     -5.981982      6.555679
  H      -7.712206     -7.267310      5.934247
  H      -5.882561     -5.595340      6.217097
  H      -6.849474     -3.682248      4.714597
  H      -8.211803     -4.824038      2.960282
  H      -8.604721     -6.102300      4.106983
  H     -10.717968     -4.694601      2.852744
  H     -12.661688     -3.354057      3.605269
  H     -12.542077     -2.062750      5.738529
  H     -10.459176     -2.141173      7.106038
  H      -8.529827     -3.502493      6.364556
  H      -2.509391     -3.984448      9.451753
  H      -2.068828     -5.705799      9.313365
  H      -3.741087     -5.242566      9.717650
  H      -3.749242     -5.785723      7.457521
  H      -2.261080     -3.622529      6.393758
  H      -0.239578     -5.051261      6.035873
  H      -0.707061     -6.053369      7.408332
  H       0.542933     -5.522560      9.318500
  H       1.676376     -3.891125     10.805052
  H       1.644601     -1.459019     10.247737
  H       0.492389     -0.686022      8.174752
  H      -0.623040     -2.312631      6.684895
  N      -4.589414     -3.022461      5.197664
  N      -5.017671     -3.073317      6.604657
  H      -5.139939     -2.122015      6.975680
  H      -5.944939     -3.575717      6.648882
  H      -4.345464     -3.698496      7.220130
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.334367554792
  N      -2.991001     -3.642435      2.748131
  C      -2.617264     -4.494329      1.605771
  C      -2.378305     -5.920196      2.085937
  N      -3.472655     -6.328815      3.002846
  C      -4.714618     -6.725519      2.297024
  C      -5.908007     -6.552572      3.227127
  N      -5.830161     -5.228551      3.836963
  Mo     -4.004849     -4.457282      4.198170
  N      -2.743855     -5.375083      5.432741
  C      -2.178675     -6.681346      5.079035
  C      -3.044318     -7.334181      4.004878
  H      -2.131931     -7.357310      5.950312
  H      -1.140285     -6.571345      4.715665
  H      -3.954338     -7.734200      4.472772
  H      -2.512864     -8.172349      3.520855
  H      -6.826396     -6.662598      2.625680
  H      -5.932087     -7.360661      3.984696
  H      -4.828771     -6.053274      1.435907
  H      -4.644149     -7.762503      1.923239
  H      -1.700663     -4.136534      1.117172
  H      -3.410289     -4.457867      0.840283
  H      -1.443886     -5.942292      2.663634
  H      -2.278117     -6.632279      1.246903
  C       0.171496     -2.322777      3.690865
  N      -1.238644     -2.575841      3.999227
  C      -2.297767     -2.359194      2.979789
  C      -1.814479     -1.652617      1.703835
  C      -2.929182     -1.392782      0.719741
  C      -4.081288     -0.684208      1.095125
  C      -5.110655     -0.457505      0.180325
  C      -5.006092     -0.931969     -1.130415
  C      -3.861197     -1.630459     -1.519165
  C      -2.835093     -1.858344     -0.598739
  C      -7.774825     -6.345862      6.521052
  N      -6.861572     -5.292322      6.066179
  C      -6.958732     -4.781547      4.663420
  C      -8.320767     -5.037349      4.008466
  C      -9.470124     -4.182528      4.499836
  C     -10.636226     -4.123585      3.718503
  C     -11.732448     -3.359201      4.115737
  C     -11.684098     -2.630363      5.307932
  C     -10.532206     -2.678108      6.093176
  C      -9.435392     -3.448316      5.692587
  C      -2.858305     -4.885402      9.127440
  N      -3.271447     -4.914361      7.716081
  C      -2.241113     -4.704728      6.639393
  C      -0.787277     -5.061873      7.000882
  C      -0.107372     -4.058301      7.906360
  C       0.558014     -4.478729      9.065227
  C       1.211810     -3.561486      9.890919
  C       1.209938     -2.202731      9.566905
  C       0.558537     -1.772583      8.407814
  C      -0.092099     -2.692388      7.582624
  H       0.570502     -2.877369      2.819544
  H       0.763912     -2.610426      4.570918
  H       0.345761     -1.251474      3.520968
  H      -1.332453     -3.548692      4.303472
  H      -3.061599     -1.696689      3.418363
  H      -1.005963     -2.213679      1.214282
  H      -1.370352     -0.696378      2.025246
  H      -4.175397     -0.299432      2.113111
  H      -5.997777      0.097690      0.491836
  H      -5.810401     -0.751572     -1.846015
  H      -3.763763     -1.997859     -2.542824
  H      -1.940657     -2.405076     -0.909877
  H      -7.511244     -6.606292      7.555421
  H      -8.808869     -5.977269      6.526884
  H      -7.736506     -7.268577      5.914223
  H      -5.899121     -5.609036      6.219796
  H      -6.840359     -3.688057      4.709433
  H      -8.182187     -4.834004      2.934899
  H      -8.598598     -6.101280      4.085251
  H     -10.678652     -4.684584      2.780829
  H     -12.627139     -3.328285      3.490717
  H     -12.539552     -2.028936      5.620637
  H     -10.483140     -2.114452      7.027167
  H      -8.548766     -3.489767      6.327244
  H      -2.536666     -3.874506      9.408147
  H      -2.040619     -5.584484      9.360151
  H      -3.726982     -5.156485      9.742771
  H      -3.712086     -5.814472      7.503304
  H      -2.243500     -3.627438      6.412917
  H      -0.236276     -5.089514      6.045675
  H      -0.712647     -6.072533      7.429185
  H       0.561562     -5.540702      9.325622
  H       1.723959     -3.909945     10.789960
  H       1.718032     -1.482883     10.211082
  H       0.561750     -0.714300      8.138865
  H      -0.584718     -2.340421      6.671652
  N      -4.584269     -3.032952      5.213240
  N      -5.016778     -3.092764      6.617349
  H      -5.136495     -2.143777      6.995090
  H      -5.945028     -3.593666      6.658808
  H      -4.341587     -3.724173      7.226579
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.335524493873
  N      -2.977369     -3.652358      2.765425
  C      -2.596517     -4.499293      1.624971
  C      -2.366566     -5.927336      2.101434
  N      -3.465155     -6.333589      3.012436
  C      -4.703047     -6.728369      2.301637
  C      -5.898405     -6.556613      3.227038
  N      -5.817485     -5.237136      3.842833
  Mo     -3.996988     -4.464602      4.211845
  N      -2.735325     -5.378064      5.444995
  C      -2.180298     -6.688382      5.094142
  C      -3.044599     -7.337472      4.017716
  H      -2.142794     -7.364498      5.965928
  H      -1.139093     -6.587936      4.735792
  H      -3.958313     -7.733290      4.481902
  H      -2.514393     -8.179129      3.538192
  H      -6.814917     -6.660944      2.622005
  H      -5.928832     -7.367672      3.981227
  H      -4.813685     -6.053164      1.442266
  H      -4.631201     -7.764129      1.924625
  H      -1.673431     -4.141435      1.147969
  H      -3.381638     -4.457511      0.851547
  H      -1.434127     -5.957287      2.681912
  H      -2.267992     -6.636646      1.259921
  C       0.183397     -2.315296      3.678526
  N      -1.220748     -2.579405      4.000992
  C      -2.294901     -2.364394      2.999128
  C      -1.840388     -1.639283      1.722973
  C      -2.975297     -1.388529      0.760160
  C      -4.126582     -0.691279      1.158249
  C      -5.175569     -0.474047      0.263802
  C      -5.091773     -0.946929     -1.048991
  C      -3.948048     -1.634302     -1.460203
  C      -2.902258     -1.852908     -0.559936
  C      -7.799919     -6.346650      6.501848
  N      -6.875161     -5.298517      6.058045
  C      -6.954282     -4.785921      4.654745
  C      -8.308921     -5.036857      3.982547
  C      -9.460527     -4.172849      4.451710
  C     -10.612008     -4.107847      3.649469
  C     -11.709968     -3.335273      4.025141
  C     -11.678199     -2.604076      5.216399
  C     -10.540833     -2.657575      6.022069
  C      -9.442242     -3.436018      5.642925
  C      -2.854184     -4.811360      9.134097
  N      -3.263360     -4.919719      7.725347
  C      -2.231770     -4.712252      6.651563
  C      -0.779315     -5.081087      7.012460
  C      -0.082132     -4.076169      7.903116
  C       0.586743     -4.491787      9.061643
  C       1.256157     -3.573367      9.873220
  C       1.266826     -2.218117      9.535152
  C       0.612248     -1.792889      8.376115
  C      -0.054125     -2.713962      7.565076
  H       0.576097     -2.861208      2.798805
  H       0.788262     -2.604382      4.549561
  H       0.348155     -1.241661      3.513395
  H      -1.308965     -3.551872      4.306799
  H      -3.060639     -1.714764      3.453348
  H      -1.032260     -2.184041      1.214538
  H      -1.405178     -0.679465      2.045990
  H      -4.204508     -0.308072      2.178239
  H      -6.061696      0.072691      0.592523
  H      -5.911270     -0.773656     -1.748898
  H      -3.866892     -2.000102     -2.485822
  H      -2.008736     -2.390818     -0.888466
  H      -7.548262     -6.610830      7.538217
  H      -8.831487     -5.971039      6.498201
  H      -7.761937     -7.268621      5.893842
  H      -5.916750     -5.622115      6.219647
  H      -6.832323     -3.692986      4.703316
  H      -8.155404     -4.840847      2.909680
  H      -8.594315     -6.098515      4.061910
  H     -10.641495     -4.670398      2.712248
  H     -12.592914     -3.299626      3.383935
  H     -12.535033     -1.996240      5.512355
  H     -10.504596     -2.091823      6.955334
  H      -8.567078     -3.479879      6.292828
  H      -2.558301     -3.779318      9.362540
  H      -2.017682     -5.474953      9.399671
  H      -3.714478     -5.074092      9.764337
  H      -3.673713     -5.841990      7.549798
  H      -2.228495     -3.633466      6.431948
  H      -0.232358     -5.125855      6.055723
  H      -0.715724     -6.087829      7.451934
  H       0.581484     -5.551107      9.332766
  H       1.770785     -3.918087     10.772246
  H       1.787169     -1.497384     10.168399
  H       0.625280     -0.737545      8.096263
  H      -0.549770     -2.365967      6.654174
  N      -4.581112     -3.044234      5.228073
  N      -5.022407     -3.116738      6.628133
  H      -5.134534     -2.171061      7.016020
  H      -5.956158     -3.607925      6.660187
  H      -4.352214     -3.764149      7.229905
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.336552542157
  N      -2.963538     -3.663087      2.782147
  C      -2.574471     -4.504944      1.643937
  C      -2.353544     -5.935008      2.116953
  N      -3.456415     -6.339029      3.022081
  C      -4.689985     -6.732390      2.306127
  C      -5.887750     -6.561505      3.226549
  N      -5.803824     -5.246575      3.848552
  Mo     -3.988577     -4.472373      4.225758
  N      -2.726994     -5.381454      5.457718
  C      -2.181060     -6.695402      5.109895
  C      -3.043384     -7.341108      4.030945
  H      -2.152325     -7.371669      5.982046
  H      -1.137242     -6.603702      4.756547
  H      -3.960737     -7.733101      4.491117
  H      -2.513876     -8.186050      3.556213
  H      -6.802232     -6.659835      2.617799
  H      -5.924923     -7.375532      3.977277
  H      -4.797054     -6.054651      1.448182
  H      -4.616378     -7.767028      1.926300
  H      -1.644553     -4.147124      1.179467
  H      -3.350800     -4.457814      0.861830
  H      -1.423144     -5.972835      2.700191
  H      -2.256563     -6.641556      1.272997
  C       0.196516     -2.308880      3.659797
  N      -1.200886     -2.583145      3.999230
  C      -2.292068     -2.370352      3.017329
  C      -1.868973     -1.625826      1.741582
  C      -3.025323     -1.384400      0.802327
  C      -4.175064     -0.699790      1.225698
  C      -5.245007     -0.492572      0.354098
  C      -5.183974     -0.963007     -0.960828
  C      -4.042082     -1.637759     -1.397125
  C      -2.975242     -1.846585     -0.519504
  C      -7.826356     -6.347536      6.480118
  N      -6.889420     -5.305194      6.048345
  C      -6.949391     -4.790737      4.644760
  C      -8.296025     -5.036508      3.954552
  C      -9.449357     -4.163016      4.401073
  C     -10.585487     -4.091553      3.577799
  C     -11.684656     -3.310607      3.931749
  C     -11.669587     -2.577176      5.121930
  C     -10.547401     -2.636753      5.948086
  C      -9.447574     -3.423641      5.590617
  C      -2.850199     -4.734154      9.138197
  N      -3.255182     -4.920040      7.736144
  C      -2.222774     -4.719151      6.664436
  C      -0.772443     -5.100679      7.026108
  C      -0.057942     -4.095013      7.902020
  C       0.612143     -4.506145      9.061419
  C       1.297497     -3.587406      9.859095
  C       1.323140     -2.236195      9.506088
  C       0.667266     -1.815542      8.346182
  C      -0.015166     -2.737001      7.549090
  H       0.580651     -2.846827      2.771331
  H       0.815190     -2.599240      4.520608
  H       0.352249     -1.233210      3.498698
  H      -1.282926     -3.555117      4.307243
  H      -3.058965     -1.734795      3.489199
  H      -1.062318     -2.153189      1.212732
  H      -1.442712     -0.662626      2.066535
  H      -4.235162     -0.318907      2.247801
  H      -6.129655      0.044527      0.702036
  H      -6.019715     -0.797319     -1.643091
  H      -3.978812     -2.001226     -2.424801
  H      -2.083165     -2.374491     -0.867463
  H      -7.587841     -6.615320      7.518652
  H      -8.855178     -5.964624      6.465941
  H      -7.788311     -7.268859      5.871116
  H      -5.935535     -5.636742      6.218470
  H      -6.823786     -3.698368      4.695876
  H      -8.127183     -4.847836      2.882708
  H      -8.589322     -6.095781      4.035944
  H     -10.602043     -4.655590      2.641175
  H     -12.555354     -3.270035      3.274342
  H     -12.527372     -1.962783      5.400970
  H     -10.524070     -2.068997      6.880505
  H      -8.584317     -3.470105      6.255837
  H      -2.571763     -3.686312      9.311479
  H      -2.001168     -5.366819      9.436148
  H      -3.704476     -4.979099      9.783325
  H      -3.639565     -5.859985      7.600106
  H      -2.212361     -3.639210      6.450523
  H      -0.228460     -5.164040      6.068896
  H      -0.721571     -6.102828      7.477864
  H       0.595767     -5.562351      9.344126
  H       1.812826     -3.928636     10.759008
  H       1.855939     -1.515241     10.128569
  H       0.691725     -0.763519      8.054926
  H      -0.512520     -2.392525      6.637744
  N      -4.576277     -3.055313      5.243577
  N      -5.023633     -3.136169      6.640012
  H      -5.135168     -2.192882      7.033633
  H      -5.956511     -3.628959      6.669704
  H      -4.347503     -3.786003      7.235741
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.337413887662
  N      -2.949237     -3.674837      2.800287
  C      -2.550501     -4.511628      1.664414
  C      -2.339554     -5.944097      2.133609
  N      -3.447540     -6.345472      3.032143
  C      -4.676655     -6.737055      2.310133
  C      -5.877632     -6.566855      3.224769
  N      -5.791383     -5.256160      3.853088
  Mo     -3.981058     -4.480828      4.240432
  N      -2.720265     -5.386738      5.472281
  C      -2.182820     -6.703947      5.126807
  C      -3.043092     -7.346153      4.044840
  H      -2.162593     -7.380866      5.998862
  H      -1.136527     -6.620393      4.778476
  H      -3.964453     -7.733819      4.500576
  H      -2.514451     -8.194622      3.575220
  H      -6.789429     -6.659135      2.611407
  H      -5.922257     -7.383889      3.971847
  H      -4.779380     -6.056847      1.453510
  H      -4.601368     -7.770632      1.927706
  H      -1.613164     -4.153979      1.214021
  H      -3.316870     -4.458442      0.872759
  H      -1.411741     -5.990180      2.720288
  H      -2.243661     -6.647708      1.287158
  C       0.209886     -2.305411      3.643163
  N      -1.180734     -2.588488      3.999415
  C      -2.288287     -2.377710      3.037474
  C      -1.895238     -1.614357      1.763361
  C      -3.071496     -1.380730      0.847099
  C      -4.218787     -0.708097      1.295233
  C      -5.308235     -0.509582      0.446189
  C      -5.269370     -0.976745     -0.870722
  C      -4.130138     -1.639335     -1.331682
  C      -3.043679     -1.839685     -0.476438
  C      -7.855332     -6.348139      6.455626
  N      -6.905866     -5.312019      6.036455
  C      -6.946072     -4.795280      4.632723
  C      -8.284506     -5.034805      3.924612
  C      -9.438530     -4.152556      4.351443
  C     -10.559683     -4.072322      3.508768
  C     -11.659021     -3.283562      3.844097
  C     -11.659221     -2.550837      5.034774
  C     -10.551847     -2.618913      5.879912
  C      -9.451828     -3.413631      5.540998
  C      -2.847483     -4.667555      9.141660
  N      -3.246867     -4.923053      7.748736
  C      -2.214758     -4.726764      6.678066
  C      -0.765578     -5.117472      7.039317
  C      -0.034731     -4.108370      7.897539
  C       0.638330     -4.511617      9.057970
  C       1.339405     -3.590321      9.838728
  C       1.378280     -2.244392      9.467380
  C       0.719654     -1.831811      8.306214
  C       0.021383     -2.755858      7.526078
  H       0.584940     -2.836192      2.746427
  H       0.841838     -2.597096      4.493778
  H       0.357642     -1.228003      3.485762
  H      -1.257484     -3.559723      4.309794
  H      -3.055588     -1.756111      3.526969
  H      -1.091050     -2.125300      1.214957
  H      -1.476951     -0.648612      2.091153
  H      -4.261506     -0.330102      2.319304
  H      -6.190790      0.018216      0.813038
  H      -6.120260     -0.817645     -1.535538
  H      -4.084279     -1.999813     -2.361293
  H      -2.153697     -2.357937     -0.843537
  H      -7.630206     -6.619885      7.496102
  H      -8.881024     -5.957403      6.431034
  H      -7.817593     -7.268622      5.845347
  H      -5.956938     -5.652361      6.213961
  H      -6.816385     -3.703597      4.686964
  H      -8.100929     -4.851485      2.854297
  H      -8.585791     -6.091769      4.005980
  H     -10.564480     -4.635576      2.571575
  H     -12.517802     -3.236247      3.171705
  H     -12.517163     -1.930373      5.299329
  H     -10.540345     -2.051599      6.812769
  H      -8.600288     -3.464926      6.220687
  H      -2.584099     -3.608422      9.264301
  H      -1.988745     -5.271593      9.468769
  H      -3.697708     -4.894256      9.798465
  H      -3.604929     -5.877951      7.649884
  H      -2.200066     -3.645786      6.469469
  H      -0.225507     -5.200325      6.081562
  H      -0.724786     -6.113694      7.505290
  H       0.612082     -5.563712      9.354929
  H       1.856679     -3.925367     10.739794
  H       1.923480     -1.521494     10.076640
  H       0.754310     -0.784141      8.000790
  H      -0.478460     -2.417606      6.613700
  N      -4.574065     -3.067349      5.259178
  N      -5.031928     -3.158562      6.650939
  H      -5.137433     -2.218173      7.052684
  H      -5.968925     -3.643775      6.672127
  H      -4.358558     -3.819422      7.240887
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.338190184273
  N      -2.935520     -3.687887      2.817556
  C      -2.526085     -4.519556      1.684160
  C      -2.324565     -5.954266      2.149639
  N      -3.437641     -6.353099      3.041637
  C      -4.662242     -6.743356      2.313318
  C      -5.867036     -6.573703      3.221678
  N      -5.778944     -5.267200      3.856725
  Mo     -3.973660     -4.490401      4.254841
  N      -2.713648     -5.392982      5.486844
  C      -2.183537     -6.713026      5.143747
  C      -3.041412     -7.352146      4.058524
  H      -2.171185     -7.390654      6.015560
  H      -1.135012     -6.636686      4.800250
  H      -3.966643     -7.735738      4.509792
  H      -2.513262     -8.203975      3.594215
  H      -6.775837     -6.659766      2.603323
  H      -5.919440     -7.393900      3.964818
  H      -4.760543     -6.061043      1.457734
  H      -4.584982     -7.775999      1.928700
  H      -1.581348     -4.161949      1.248398
  H      -3.281947     -4.460426      0.882662
  H      -1.399377     -6.008187      2.739729
  H      -2.229412     -6.654981      1.300786
  C       0.223170     -2.302949      3.619741
  N      -1.159818     -2.594094      3.995676
  C      -2.284938     -2.386354      3.055840
  C      -1.922465     -1.604966      1.783698
  C      -3.118680     -1.377881      0.891857
  C      -4.261295     -0.715119      1.365719
  C      -5.370378     -0.524071      0.540822
  C      -5.356010     -0.988626     -0.777504
  C      -4.221612     -1.640935     -1.264175
  C      -3.115363     -1.834046     -0.432905
  C      -7.885578     -6.350286      6.428414
  N      -6.923034     -5.320811      6.022690
  C      -6.942877     -4.800999      4.619132
  C      -8.272850     -5.032913      3.892888
  C      -9.426211     -4.141405      4.301764
  C     -10.532785     -4.050647      3.441168
  C     -11.630949     -3.253483      3.759961
  C     -11.644535     -2.522549      4.951661
  C     -10.551455     -2.600752      5.814263
  C      -9.452622     -3.403891      5.491868
  C      -2.843323     -4.598121      9.142564
  N      -3.237463     -4.922334      7.762207
  C      -2.206596     -4.733532      6.691158
  C      -0.758925     -5.132797      7.053425
  C      -0.013637     -4.120497      7.895220
  C       0.660160     -4.515872      9.057970
  C       1.375281     -3.592356      9.823164
  C       1.427754     -2.252058      9.433663
  C       0.768233     -1.847492      8.270223
  C       0.055864     -2.773759      7.505651
  H       0.586948     -2.827456      2.714579
  H       0.869835     -2.595442      4.458893
  H       0.363155     -1.224054      3.464992
  H      -1.230647     -3.563934      4.309339
  H      -3.051481     -1.779105      3.564171
  H      -1.122639     -2.101104      1.215698
  H      -1.510374     -0.637413      2.114016
  H      -4.284730     -0.339337      2.391246
  H      -6.249122     -0.004088      0.927393
  H      -6.222161     -0.835140     -1.423636
  H      -4.194960     -1.998882     -2.295323
  H      -2.229188     -2.344073     -0.820004
  H      -7.674265     -6.626471      7.470605
  H      -8.907757     -5.951192      6.393454
  H      -7.848480     -7.269696      5.816478
  H      -5.979314     -5.671174      6.207116
  H      -6.808735     -3.710120      4.677166
  H      -8.074581     -4.853882      2.824492
  H      -8.582777     -6.087433      3.972844
  H     -10.527299     -4.612297      2.503037
  H     -12.478244     -3.198141      3.073785
  H     -12.501577     -1.895555      5.203302
  H     -10.550278     -2.034693      6.747923
  H      -8.612241     -3.461307      6.184791
  H      -2.594132     -3.530591      9.214232
  H      -1.975855     -5.173077      9.497355
  H      -3.689997     -4.804906      9.810305
  H      -3.569623     -5.889847      7.702878
  H      -2.187514     -3.651906      6.485912
  H      -0.221357     -5.235345      6.096334
  H      -0.728442     -6.122529      7.534096
  H       0.623575     -5.563574      9.369075
  H       1.892885     -3.921240     10.726279
  H       1.984042     -1.527478     10.030729
  H       0.813158     -0.804379      7.950918
  H      -0.445102     -2.441568      6.591586
  N      -4.572433     -3.080724      5.274507
  N      -5.039902     -3.182416      6.661639
  H      -5.146375     -2.245056      7.069921
  H      -5.975577     -3.670196      6.677558
  H      -4.360984     -3.844147      7.246649
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5867.583994451393
  N      -2.921434     -3.701931      2.834558
  C      -2.500390     -4.529369      1.704370
  C      -2.308271     -5.966010      2.167155
  N      -3.427142     -6.361809      3.052100
  C      -4.646762     -6.751108      2.316799
  C      -5.855970     -6.581719      3.218328
  N      -5.766985     -5.278791      3.859318
  Mo     -3.966733     -4.500089      4.269057
  N      -2.708687     -5.399785      5.502818
  C      -2.185253     -6.722612      5.162558
  C      -3.040213     -7.359108      4.073848
  H      -2.180861     -7.400704      6.034260
  H      -1.134508     -6.653101      4.824152
  H      -3.969697     -7.738028      4.520255
  H      -2.512607     -8.214642      3.615537
  H      -6.761311     -6.662135      2.594473
  H      -5.916348     -7.404652      3.957873
  H      -4.740086     -6.067298      1.461754
  H      -4.567292     -7.783070      1.930766
  H      -1.548310     -4.172054      1.283622
  H      -3.245154     -4.464884      0.892753
  H      -1.386209     -6.027063      2.761372
  H      -2.212999     -6.664452      1.316527
  C       0.237339     -2.303568      3.595632
  N      -1.137958     -2.600971      3.991804
  C      -2.280415     -2.396352      3.073859
  C      -1.948328     -1.597958      1.804042
  C      -3.164456     -1.374323      0.938575
  C      -4.299112     -0.717981      1.439585
  C      -5.427923     -0.531517      0.640933
  C      -5.441473     -0.993917     -0.678149
  C      -4.315151     -1.639213     -1.192013
  C      -3.188975     -1.827899     -0.386834
  C      -7.917532     -6.351467      6.398992
  N      -6.941469     -5.329419      6.006697
  C      -6.940482     -4.807220      4.603524
  C      -8.261330     -5.032019      3.858921
  C      -9.413937     -4.132097      4.250990
  C     -10.506770     -4.031814      3.374179
  C     -11.603576     -3.226967      3.677888
  C     -11.629471     -2.497610      4.870349
  C     -10.549796     -2.584964      5.748745
  C      -9.452329     -3.395759      5.441417
  C      -2.837859     -4.530206      9.142510
  N      -3.227863     -4.918452      7.777191
  C      -2.199002     -4.739247      6.704413
  C      -0.753070     -5.147179      7.067683
  C       0.006938     -4.131114      7.891516
  C       0.681071     -4.517063      9.057277
  C       1.410120     -3.590747      9.805710
  C       1.476551     -2.257124      9.396065
  C       0.816724     -1.862220      8.229522
  C       0.090397     -2.791276      7.481697
  H       0.588902     -2.823260      2.682785
  H       0.898388     -2.596510      4.423288
  H       0.370772     -1.223576      3.442402
  H      -1.203250     -3.569845      4.309857
  H      -3.045209     -1.803003      3.600833
  H      -1.155570     -2.081822      1.215988
  H      -1.539309     -0.629895      2.136571
  H      -4.300619     -0.343983      2.466046
  H      -6.300299     -0.016840      1.048398
  H      -6.322981     -0.843836     -1.303952
  H      -4.310325     -1.994947     -2.224234
  H      -2.309193     -2.332236     -0.795177
  H      -7.720213     -6.631939      7.442775
  H      -8.935758     -5.943414      6.353698
  H      -7.881603     -7.269869      5.785516
  H      -6.003507     -5.690394      6.197265
  H      -6.802301     -3.717126      4.665086
  H      -8.048465     -4.856441      2.792784
  H      -8.579231     -6.084301      3.936569
  H     -10.491831     -4.592093      2.435365
  H     -12.440102     -3.164370      2.979277
  H     -12.485505     -1.864698      5.110191
  H     -10.558132     -2.020011      6.683005
  H      -8.622311     -3.458755      6.146276
  H      -2.598596     -3.457992      9.164590
  H      -1.964317     -5.079035      9.522265
  H      -3.682144     -4.714162      9.819781
  H      -3.535727     -5.895675      7.757486
  H      -2.175302     -3.657470      6.500327
  H      -0.218294     -5.271089      6.111689
  H      -0.733014     -6.129382      7.564387
  H       0.633701     -5.559520      9.384132
  H       1.927637     -3.912202     10.711512
  H       2.043854     -1.530411      9.979971
  H       0.872287     -0.824507      7.894741
  H      -0.410969     -2.466503      6.565104
  N      -4.572249     -3.093507      5.288471
  N      -5.051441     -3.203825      6.670524
  H      -5.156130     -2.268986      7.084762
  H      -5.988566     -3.689159      6.679084
  H      -4.371484     -3.868825      7.252380
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.339439843874
  N      -2.907178     -3.719136      2.851273
  C      -2.475105     -4.543089      1.724886
  C      -2.293398     -5.981302      2.185852
  N      -3.418149     -6.372678      3.064080
  C      -4.632787     -6.760951      2.322032
  C      -5.846258     -6.590513      3.216428
  N      -5.755882     -5.290923      3.862513
  Mo     -3.960289     -4.510802      4.283696
  N      -2.704752     -5.407354      5.519986
  C      -2.188611     -6.733324      5.183253
  C      -3.040947     -7.367541      4.091402
  H      -2.192434     -7.411413      6.055133
  H      -1.135690     -6.671288      4.849899
  H      -3.974796     -7.741068      4.533176
  H      -2.514259     -8.227304      3.639764
  H      -6.748076     -6.665228      2.587101
  H      -5.915054     -7.415646      3.952832
  H      -4.720695     -6.076274      1.467011
  H      -4.551625     -7.792586      1.935448
  H      -1.515501     -4.187248      1.319222
  H      -3.208441     -4.473057      0.903175
  H      -1.374539     -6.049688      2.784158
  H      -2.198456     -6.678066      1.333900
  C       0.252688     -2.310223      3.569912
  N      -1.114863     -2.612127      3.986511
  C      -2.274133     -2.410109      3.090768
  C      -1.970675     -1.596104      1.823724
  C      -3.206330     -1.368636      0.987258
  C      -4.326647     -0.709788      1.516508
  C      -5.474438     -0.519979      0.746309
  C      -5.521495     -0.980865     -0.572513
  C      -4.409464     -1.627528     -1.114853
  C      -3.264036     -1.819569     -0.338048
  C      -7.949757     -6.351482      6.370370
  N      -6.960601     -5.337128      5.990814
  C      -6.938845     -4.813697      4.587883
  C      -8.249999     -5.033226      3.824968
  C      -9.403194     -4.126615      4.199417
  C     -10.482132     -4.019947      3.306428
  C     -11.579234     -3.209794      3.594425
  C     -11.619290     -2.481233      4.786963
  C     -10.553160     -2.574531      5.681076
  C      -9.455403     -3.390634      5.389447
  C      -2.832560     -4.460368      9.140195
  N      -3.218044     -4.913730      7.793376
  C      -2.191931     -4.744886      6.718198
  C      -0.747472     -5.160655      7.082134
  C       0.027336     -4.139841      7.886018
  C       0.703208     -4.514459      9.054506
  C       1.446035     -3.584332      9.784394
  C       1.524846     -2.258269      9.353087
  C       0.863301     -1.874917      8.183712
  C       0.123191     -2.807769      7.454410
  H       0.591267     -2.826132      2.649934
  H       0.927705     -2.603663      4.385978
  H       0.380714     -1.229407      3.417534
  H      -1.175654     -3.579539      4.309515
  H      -3.035742     -1.829410      3.636122
  H      -1.190062     -2.072883      1.214642
  H      -1.558223     -0.630021      2.157791
  H      -4.301710     -0.336873      2.543073
  H      -6.335418     -0.003907      1.175607
  H      -6.417748     -0.828030     -1.176276
  H      -4.430719     -1.981389     -2.147482
  H      -2.395420     -2.324442     -0.768820
  H      -7.766359     -6.635313      7.415772
  H      -8.963919     -5.934721      6.314563
  H      -7.914848     -7.269326      5.756036
  H      -6.028544     -5.708499      6.187496
  H      -6.797298     -3.724278      4.652135
  H      -8.022592     -4.861402      2.761247
  H      -8.574397     -6.083632      3.900648
  H     -10.456398     -4.579644      2.367535
  H     -12.404884     -3.142506      2.883469
  H     -12.475647     -1.844315      5.014566
  H     -10.572437     -2.010082      6.615441
  H      -8.635946     -3.456777      6.106230
  H      -2.603338     -3.385881      9.110996
  H      -1.953063     -4.981256      9.544183
  H      -3.674446     -4.620147      9.826397
  H      -3.501192     -5.898468      7.814922
  H      -2.163863     -3.663123      6.514443
  H      -0.216276     -5.306892      6.127431
  H      -0.737043     -6.134266      7.596059
  H       0.646252     -5.550954      9.398322
  H       1.964555     -3.896869     10.692702
  H       2.103004     -1.528631      9.922456
  H       0.928212     -0.843294      7.832277
  H      -0.379758     -2.491849      6.535510
  N      -4.571851     -3.106369      5.301869
  N      -5.062768     -3.224107      6.678689
  H      -5.165074     -2.291549      7.098375
  H      -6.001652     -3.706252      6.680082
  H      -4.382163     -3.892470      7.257701
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.339821366360
  N      -2.893256     -3.736206      2.867907
  C      -2.450223     -4.556716      1.745532
  C      -2.278933     -5.996275      2.204768
  N      -3.409468     -6.383062      3.076365
  C      -4.619068     -6.770443      2.327626
  C      -5.836714     -6.598885      3.214762
  N      -5.745018     -5.302641      3.865851
  Mo     -3.954282     -4.520865      4.298600
  N      -2.701115     -5.414064      5.537460
  C      -2.192268     -6.743155      5.204253
  C      -3.041948     -7.375286      4.109335
  H      -2.204244     -7.421107      6.076337
  H      -1.137267     -6.688583      4.875907
  H      -3.980077     -7.743401      4.546513
  H      -2.516225     -8.239282      3.664463
  H      -6.734958     -6.667973      2.580018
  H      -5.913883     -7.426124      3.948019
  H      -4.701545     -6.085007      1.472576
  H      -4.536185     -7.801794      1.940625
  H      -1.483343     -4.202466      1.354971
  H      -3.171989     -4.481236      0.913911
  H      -1.363325     -6.071904      2.807115
  H      -2.184330     -6.691470      1.351586
  C       0.267089     -2.316371      3.543546
  N      -1.092363     -2.622759      3.980554
  C      -2.268135     -2.423636      3.107447
  C      -1.993552     -1.594082      1.843928
  C      -3.248247     -1.363417      1.037066
  C      -4.353720     -0.702489      1.594249
  C      -5.519975     -0.509964      0.853122
  C      -5.600548     -0.969565     -0.464506
  C      -4.503337     -1.617195     -1.035016
  C      -3.339166     -1.811957     -0.287213
  C      -7.981473     -6.351459      6.341176
  N      -6.979541     -5.344743      5.974707
  C      -6.937171     -4.819882      4.572190
  C      -8.238334     -5.034210      3.790999
  C      -9.392101     -4.121160      4.147615
  C     -10.456678     -4.008495      3.238389
  C     -11.554101     -3.193297      3.510332
  C     -11.608829     -2.465397      4.702668
  C     -10.556715     -2.564253      5.612566
  C      -9.458640     -3.385405      5.336968
  C      -2.827465     -4.390679      9.135622
  N      -3.207812     -4.908115      7.810154
  C      -2.184886     -4.749761      6.732250
  C      -0.741947     -5.173608      7.096562
  C       0.047919     -4.148732      7.880323
  C       0.725797     -4.512234      9.051197
  C       1.482598     -3.578938      9.762403
  C       1.573716     -2.260875      9.309635
  C       0.910182     -1.888863      8.137772
  C       0.156092     -2.824872      7.427130
  H       0.592491     -2.828608      2.616685
  H       0.955941     -2.610160      4.347781
  H       0.389717     -1.234766      3.391991
  H      -1.148557     -3.588295      4.308513
  H      -3.026222     -1.855696      3.670839
  H      -1.225511     -2.063462      1.214066
  H      -1.577769     -0.629914      2.179412
  H      -4.302337     -0.330499      2.620178
  H      -6.369167      0.007183      1.304007
  H      -6.511155     -0.814472     -1.045749
  H      -4.550702     -1.969361     -2.067328
  H      -2.482141     -2.317055     -0.740179
  H      -7.811976     -6.638774      7.387962
  H      -8.991424     -5.926089      6.275054
  H      -7.947505     -7.268581      5.725746
  H      -6.053386     -5.726584      6.177351
  H      -6.792416     -3.731140      4.639252
  H      -7.996334     -4.866065      2.729935
  H      -8.569077     -6.082754      3.864503
  H     -10.419752     -4.567704      2.299614
  H     -12.368496     -3.121624      2.786977
  H     -12.465532     -1.824674      4.917765
  H     -10.587323     -2.000200      6.546829
  H      -8.650129     -3.454380      6.065716
  H      -2.607924     -3.316544      9.055103
  H      -1.942510     -4.882797      9.562557
  H      -3.667270     -4.525534      9.829541
  H      -3.466324     -5.897936      7.873268
  H      -2.152331     -3.668032      6.528834
  H      -0.214800     -5.342074      6.143412
  H      -0.740990     -6.138263      7.627492
  H       0.659305     -5.542422      9.411817
  H       2.002331     -3.882709     10.672950
  H       2.162881     -1.528815      9.864362
  H       0.984379     -0.863658      7.769847
  H      -0.348645     -2.517630      6.506186
  N      -4.571974     -3.118494      5.315322
  N      -5.074502     -3.243553      6.686802
  H      -5.174764     -2.313314      7.111845
  H      -6.014909     -3.722835      6.681161
  H      -4.392945     -3.914849      7.263035
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.340319611026
  N      -2.880796     -3.750329      2.880220
  C      -2.427183     -4.566880      1.760468
  C      -2.262195     -6.008255      2.216484
  N      -3.396448     -6.392746      3.083452
  C      -4.601765     -6.781330      2.329297
  C      -5.823477     -6.609507      3.209770
  N      -5.731397     -5.315900      3.866395
  Mo     -3.946567     -4.531152      4.310681
  N      -2.695459     -5.421060      5.550922
  C      -2.190154     -6.751661      5.219987
  C      -3.035800     -7.382598      4.121367
  H      -2.208432     -7.430103      6.091659
  H      -1.133448     -6.701154      4.896447
  H      -3.977250     -7.747517      4.553979
  H      -2.509602     -8.249323      3.682217
  H      -6.718387     -6.673671      2.570207
  H      -5.907868     -7.439001      3.939700
  H      -4.680481     -6.095692      1.473978
  H      -4.516048     -7.812427      1.942138
  H      -1.455123     -4.212021      1.382679
  H      -3.139398     -4.487233      0.920782
  H      -1.348333     -6.089898      2.820707
  H      -2.168653     -6.701269      1.361487
  C       0.278933     -2.315250      3.502838
  N      -1.070157     -2.626458      3.966022
  C      -2.263781     -2.433991      3.118964
  C      -2.020242     -1.591504      1.857791
  C      -3.294865     -1.362621      1.082621
  C      -4.382335     -0.693032      1.664455
  C      -5.568700     -0.504316      0.955097
  C      -5.687957     -0.976964     -0.354962
  C      -4.609155     -1.633363     -0.949993
  C      -3.424444     -1.823797     -0.234028
  C      -8.010341     -6.354418      6.307765
  N      -6.993714     -5.356839      5.956154
  C      -6.931752     -4.827613      4.554643
  C      -8.223381     -5.032542      3.755799
  C      -9.373322     -4.110022      4.099688
  C     -10.426036     -3.985311      3.178479
  C     -11.518860     -3.160566      3.440008
  C     -11.580529     -2.435122      4.633568
  C     -10.539801     -2.545820      5.555157
  C      -9.446329     -3.376385      5.289989
  C      -2.819351     -4.327050      9.127649
  N      -3.197387     -4.895023      7.821723
  C      -2.176175     -4.752183      6.741600
  C      -0.736343     -5.184051      7.110987
  C       0.062507     -4.156849      7.882356
  C       0.732538     -4.511112      9.060616
  C       1.496231     -3.575788      9.761738
  C       1.602017     -2.265005      9.291455
  C       0.945906     -1.902376      8.112512
  C       0.185010     -2.840363      7.411885
  H       0.587757     -2.825292      2.569095
  H       0.984727     -2.607311      4.292831
  H       0.394931     -1.233105      3.349673
  H      -1.119311     -3.588316      4.299870
  H      -3.016436     -1.879735      3.702598
  H      -1.266460     -2.056015      1.207430
  H      -1.600658     -0.628220      2.190658
  H      -4.300830     -0.311802      2.685053
  H      -6.403519      0.019416      1.424763
  H      -6.614324     -0.825122     -0.911602
  H      -4.686874     -1.995461     -1.976990
  H      -2.581917     -2.335565     -0.706313
  H      -7.854718     -6.647893      7.354997
  H      -9.014979     -5.918049      6.233112
  H      -7.979837     -7.269405      5.689028
  H      -6.073598     -5.752752      6.162503
  H      -6.782759     -3.739757      4.626231
  H      -7.967687     -4.865741      2.697760
  H      -8.563214     -6.078520      3.824086
  H     -10.383607     -4.542349      2.238685
  H     -12.324100     -3.079464      2.707490
  H     -12.433733     -1.787097      4.840409
  H     -10.575870     -1.983618      6.490311
  H      -8.646237     -3.453695      6.027478
  H      -2.600815     -3.256680      9.004310
  H      -1.933504     -4.799941      9.574313
  H      -3.659698     -4.435482      9.825652
  H      -3.438013     -5.886246      7.921888
  H      -2.137613     -3.671065      6.535668
  H      -0.208422     -5.372172      6.162125
  H      -0.746914     -6.140596      7.656421
  H       0.654175     -5.535409      9.435232
  H       2.009649     -3.872225     10.678237
  H       2.196555     -1.531392      9.838303
  H       1.031052     -0.882841      7.731457
  H      -0.314359     -2.540081      6.485698
  N      -4.573807     -3.132750      5.327208
  N      -5.089525     -3.266644      6.692600
  H      -5.200126     -2.339029      7.120776
  H      -6.022968     -3.758998      6.682112
  H      -4.397095     -3.924610      7.270035
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.340839842053
  N      -2.867762     -3.762803      2.891798
  C      -2.402855     -4.575994      1.774665
  C      -2.243493     -6.019255      2.228147
  N      -3.382111     -6.402172      3.089960
  C      -4.583062     -6.793282      2.330574
  C      -5.809280     -6.622167      3.205905
  N      -5.718997     -5.329885      3.866531
  Mo     -3.939739     -4.539826      4.320846
  N      -2.691755     -5.428063      5.564038
  C      -2.187604     -6.759462      5.235278
  C      -3.028435     -7.389939      4.132784
  H      -2.211337     -7.438576      6.106380
  H      -1.129315     -6.711117      4.916543
  H      -3.973167     -7.752032      4.560564
  H      -2.501292     -8.259061      3.699408
  H      -6.701015     -6.683341      2.561916
  H      -5.899229     -7.453319      3.933313
  H      -4.658851     -6.108333      1.474366
  H      -4.493873     -7.824385      1.944154
  H      -1.426099     -4.220384      1.409191
  H      -3.105643     -4.492918      0.927191
  H      -1.331807     -6.105696      2.835015
  H      -2.149563     -6.710418      1.371775
  C       0.292068     -2.315725      3.463249
  N      -1.046195     -2.630469      3.953134
  C      -2.258279     -2.443258      3.131419
  C      -2.046169     -1.587508      1.873464
  C      -3.340432     -1.361315      1.131211
  C      -4.408445     -0.681419      1.736667
  C      -5.615017     -0.498286      1.060828
  C      -5.774417     -0.987530     -0.238839
  C      -4.715473     -1.654546     -0.857303
  C      -3.510223     -1.838960     -0.174859
  C      -8.041597     -6.354582      6.274533
  N      -7.009194     -5.368354      5.936130
  C      -6.927917     -4.836313      4.536575
  C      -8.209885     -5.032450      3.720608
  C      -9.355308     -4.099565      4.051460
  C     -10.397229     -3.964678      3.119660
  C     -11.484374     -3.129073      3.370322
  C     -11.550831     -2.402941      4.563239
  C     -10.520493     -2.523674      5.495235
  C      -9.432683     -3.364908      5.240965
  C      -2.812576     -4.273715      9.122657
  N      -3.187836     -4.883835      7.834218
  C      -2.169081     -4.754199      6.750540
  C      -0.731285     -5.191975      7.122618
  C       0.075981     -4.162264      7.881681
  C       0.740244     -4.507203      9.066021
  C       1.510668     -3.569628      9.756726
  C       1.629076     -2.266057      9.269753
  C       0.978844     -1.913048      8.084657
  C       0.211325     -2.853248      7.394370
  H       0.583380     -2.823976      2.522889
  H       1.014526     -2.606617      4.238432
  H       0.402371     -1.233209      3.308484
  H      -1.087080     -3.592590      4.294276
  H      -3.004670     -1.902760      3.735453
  H      -1.307358     -2.046714      1.202342
  H      -1.622882     -0.625168      2.203624
  H      -4.295664     -0.288547      2.749890
  H      -6.434336      0.033402      1.548438
  H      -6.716551     -0.840237     -0.769599
  H      -4.824726     -2.029356     -1.876823
  H      -2.683307     -2.358759     -0.665605
  H      -7.899133     -6.653978      7.321955
  H      -9.039966     -5.905370      6.192502
  H      -8.016952     -7.267525      5.652647
  H      -6.096307     -5.778946      6.143300
  H      -6.775280     -3.749338      4.612158
  H      -7.940313     -4.867891      2.665673
  H      -8.559136     -6.075626      3.784276
  H     -10.350865     -4.522000      2.180263
  H     -12.281296     -3.039988      2.629714
  H     -12.399677     -1.746579      4.761405
  H     -10.560402     -1.960861      6.429841
  H      -8.640209     -3.449300      5.986103
  H      -2.594212     -3.207989      8.963642
  H      -1.926978     -4.730100      9.586742
  H      -3.654701     -4.359240      9.821870
  H      -3.410760     -5.875489      7.966662
  H      -2.126389     -3.673773      6.541467
  H      -0.204029     -5.397326      6.177128
  H      -0.750674     -6.141102      7.680752
  H       0.651790     -5.525694      9.453850
  H       2.019334     -3.858636     10.678211
  H       2.228889     -1.530726      9.808429
  H       1.073658     -0.899228      7.690888
  H      -0.283582     -2.560203      6.463450
  N      -4.576247     -3.144343      5.336056
  N      -5.104600     -3.286238      6.696032
  H      -5.220593     -2.361079      7.128029
  H      -6.035250     -3.784142      6.678695
  H      -4.407563     -3.937094      7.273965
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.341396115987
  N      -2.856798     -3.774616      2.904946
  C      -2.380991     -4.583925      1.789399
  C      -2.224472     -6.028979      2.239331
  N      -3.366544     -6.411389      3.096526
  C      -4.563984     -6.803587      2.331155
  C      -5.796106     -6.632143      3.198883
  N      -5.707780     -5.341436      3.865105
  Mo     -3.933487     -4.549974      4.332799
  N      -2.687704     -5.437345      5.578245
  C      -2.181951     -6.768155      5.249696
  C      -3.018050     -7.398127      4.143055
  H      -2.208742     -7.448927      6.119470
  H      -1.122627     -6.719245      4.934512
  H      -3.965182     -7.759024      4.566448
  H      -2.489259     -8.268326      3.713791
  H      -6.683712     -6.688921      2.548984
  H      -5.893279     -7.465545      3.922766
  H      -4.635633     -6.118692      1.474504
  H      -4.471923     -7.834547      1.945006
  H      -1.401050     -4.226223      1.434129
  H      -3.076289     -4.498360      0.935888
  H      -1.314431     -6.119301      2.848120
  H      -2.129711     -6.717744      1.381209
  C       0.300719     -2.312726      3.418419
  N      -1.024833     -2.630787      3.938637
  C      -2.253781     -2.452063      3.144236
  C      -2.072461     -1.585917      1.888409
  C      -3.385187     -1.364854      1.178169
  C      -4.433658     -0.672712      1.803559
  C      -5.659303     -0.497711      1.160708
  C      -5.857666     -1.008058     -0.125416
  C      -4.818527     -1.687449     -0.763739
  C      -3.593920     -1.863282     -0.114289
  C      -8.074358     -6.353846      6.239977
  N      -7.023786     -5.381698      5.916174
  C      -6.923852     -4.842847      4.517732
  C      -8.195853     -5.026676      3.683739
  C      -9.335899     -4.083423      4.004066
  C     -10.367653     -3.936715      3.062968
  C     -11.448230     -3.090022      3.304922
  C     -11.518003     -2.364735      4.498159
  C     -10.497570     -2.497280      5.439454
  C      -9.416311     -3.349369      5.193899
  C      -2.802446     -4.231243      9.120966
  N      -3.175935     -4.876425      7.848406
  C      -2.160855     -4.757647      6.759988
  C      -0.723532     -5.197427      7.132633
  C       0.088740     -4.164597      7.881955
  C       0.749691     -4.501133      9.070608
  C       1.523933     -3.560585      9.752999
  C       1.649514     -2.262545      9.253249
  C       1.002743     -1.918187      8.063719
  C       0.231549     -2.861327      7.381653
  H       0.572762     -2.821052      2.472274
  H       1.041335     -2.600317      4.177511
  H       0.404200     -1.230109      3.259675
  H      -1.056917     -3.586896      4.286107
  H      -2.992862     -1.924548      3.768184
  H      -1.348605     -2.041070      1.198424
  H      -1.645941     -0.623714      2.213911
  H      -4.290363     -0.264811      2.806994
  H      -6.463078      0.043472      1.663431
  H      -6.814647     -0.867280     -0.630723
  H      -4.958356     -2.078299     -1.773442
  H      -2.782442     -2.392143     -0.620853
  H      -7.945660     -6.661216      7.286847
  H      -9.064878     -5.888749      6.151746
  H      -8.058346     -7.263520      5.613198
  H      -6.117785     -5.811182      6.123856
  H      -6.766846     -3.757047      4.599657
  H      -7.911533     -4.861411      2.632774
  H      -8.555422     -6.066808      3.739234
  H     -10.318455     -4.493254      2.123302
  H     -12.237334     -2.991652      2.557190
  H     -12.361809     -1.699903      4.689353
  H     -10.540263     -1.935193      6.374350
  H      -8.631223     -3.442660      5.945880
  H      -2.584148     -3.170400      8.932117
  H      -1.917184     -4.673366      9.599342
  H      -3.646249     -4.297367      9.820396
  H      -3.381456     -5.867919      8.008490
  H      -2.116564     -3.678062      6.546698
  H      -0.197102     -5.414987      6.189570
  H      -0.747658     -6.140866      7.700257
  H       0.655478     -5.515165      9.468501
  H       2.029887     -3.842951     10.678008
  H       2.252285     -1.524917      9.785396
  H       1.103029     -0.908766      7.660174
  H      -0.260783     -2.574730      6.447322
  N      -4.581216     -3.159228      5.347570
  N      -5.122542     -3.313448      6.701581
  H      -5.248898     -2.392155      7.138870
  H      -6.047624     -3.821976      6.675568
  H      -4.419105     -3.954005      7.280115
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.341990425124
  N      -2.844737     -3.783943      2.914880
  C      -2.358556     -4.590725      1.801320
  C      -2.205228     -6.037590      2.249027
  N      -3.351493     -6.419612      3.101244
  C      -4.545211     -6.813656      2.330482
  C      -5.782270     -6.642811      3.193046
  N      -5.696877     -5.353008      3.863310
  Mo     -3.927105     -4.557329      4.340931
  N      -2.686043     -5.445660      5.590103
  C      -2.178261     -6.776158      5.262437
  C      -3.009139     -7.405763      4.151345
  H      -2.208343     -7.458318      6.131036
  H      -1.117832     -6.726457      4.951207
  H      -3.959057     -7.765220      4.569736
  H      -2.478781     -8.277115      3.726322
  H      -6.666679     -6.696726      2.538701
  H      -5.884301     -7.477915      3.914287
  H      -4.613775     -6.129597      1.472868
  H      -4.450203     -7.844727      1.945356
  H      -1.375700     -4.231580      1.455388
  H      -3.046651     -4.503441      0.942090
  H      -1.297186     -6.131152      2.860356
  H      -2.109034     -6.724625      1.389740
  C       0.312570     -2.313604      3.371311
  N      -0.999660     -2.632399      3.923248
  C      -2.246512     -2.459546      3.155364
  C      -2.095817     -1.582103      1.903011
  C      -3.426284     -1.365520      1.225449
  C      -4.455553     -0.663588      1.871444
  C      -5.699738     -0.496967      1.262783
  C      -5.936120     -1.026126     -0.009253
  C      -4.916355     -1.715203     -0.668193
  C      -3.672956     -1.882229     -0.052953
  C      -8.106234     -6.347782      6.209258
  N      -7.037316     -5.391980      5.895832
  C      -6.920461     -4.850490      4.499438
  C      -8.182914     -5.026388      3.649804
  C      -9.317999     -4.073578      3.959705
  C     -10.341940     -3.919057      3.011536
  C     -11.416181     -3.061919      3.245209
  C     -11.487153     -2.334265      4.436959
  C     -10.474393     -2.474844      5.385444
  C      -9.399429     -3.337126      5.148234
  C      -2.794457     -4.186280      9.115955
  N      -3.167409     -4.861699      7.858423
  C      -2.154280     -4.759001      6.766596
  C      -0.719020     -5.203320      7.142424
  C       0.098583     -4.168398      7.882882
  C       0.753861     -4.496803      9.076990
  C       1.532373     -3.554187      9.751728
  C       1.667964     -2.262335      9.238703
  C       1.026980     -1.926356      8.043628
  C       0.251603     -2.871524      7.369177
  H       0.563656     -2.823021      2.419867
  H       1.071101     -2.598686      4.113474
  H       0.410869     -1.231189      3.208062
  H      -1.021900     -3.587991      4.278537
  H      -2.976963     -1.944740      3.799651
  H      -1.387283     -2.032425      1.194159
  H      -1.665999     -0.620401      2.224731
  H      -4.282391     -0.242573      2.864766
  H      -6.488265      0.051793      1.781160
  H      -6.907565     -0.892103     -0.488097
  H      -5.086055     -2.120220     -1.667699
  H      -2.876595     -2.417959     -0.576037
  H      -7.989900     -6.660598      7.255961
  H      -9.088242     -5.866024      6.115538
  H      -8.100843     -7.255446      5.579562
  H      -6.140105     -5.839561      6.101085
  H      -6.761180     -3.765420      4.585194
  H      -7.885496     -4.862249      2.602254
  H      -8.551168     -6.063804      3.699499
  H     -10.291561     -4.477420      2.073037
  H     -12.199358     -2.957326      2.492116
  H     -12.326126     -1.661484      4.621486
  H     -10.518397     -1.911134      6.319302
  H      -8.620109     -3.436957      5.905687
  H      -2.570561     -3.131786      8.900165
  H      -1.912697     -4.619479      9.608927
  H      -3.641724     -4.230587      9.813221
  H      -3.361464     -5.851138      8.044087
  H      -2.105162     -3.680995      6.546379
  H      -0.192363     -5.434106      6.202790
  H      -0.750318     -6.140800      7.719617
  H       0.651684     -5.505880      9.485302
  H       2.033782     -3.830119     10.681144
  H       2.274058     -1.523108      9.764825
  H       1.135013     -0.921871      7.629883
  H      -0.236114     -2.591244      6.430455
  N      -4.584945     -3.169549      5.354361
  N      -5.138998     -3.331097      6.702718
  H      -5.275457     -2.412239      7.142287
  H      -6.058641     -3.850014      6.669375
  H      -4.430269     -3.958792      7.284607
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.342597745888
  N      -2.832886     -3.794620      2.924355
  C      -2.336439     -4.599609      1.813004
  C      -2.184458     -6.047841      2.259490
  N      -3.334607     -6.430068      3.107001
  C      -4.524924     -6.825960      2.330563
  C      -5.768095     -6.654293      3.186041
  N      -5.686210     -5.364578      3.859681
  Mo     -3.920489     -4.566808      4.348703
  N      -2.684587     -5.455964      5.603016
  C      -2.172217     -6.785227      5.276020
  C      -2.997169     -7.415546      4.160546
  H      -2.204104     -7.468786      6.143466
  H      -1.110914     -6.732744      4.968356
  H      -3.949290     -7.774814      4.574069
  H      -2.464271     -8.287203      3.739342
  H      -6.648367     -6.705547      2.526024
  H      -5.876127     -7.490597      3.905027
  H      -4.589438     -6.143323      1.471498
  H      -4.427203     -7.857477      1.947320
  H      -1.351658     -4.238252      1.474962
  H      -3.018361     -4.512309      0.948864
  H      -1.278417     -6.143111      2.873553
  H      -2.085777     -6.733644      1.399555
  C       0.322337     -2.314817      3.319706
  N      -0.974868     -2.633763      3.905743
  C      -2.238681     -2.468690      3.165119
  C      -2.120383     -1.580675      1.916365
  C      -3.469122     -1.367753      1.274815
  C      -4.479092     -0.661160      1.945671
  C      -5.742319     -0.503156      1.374992
  C      -6.017252     -1.045632      0.116381
  C      -5.016886     -1.738717     -0.567663
  C      -3.754301     -1.897060      0.009699
  C      -8.137586     -6.338431      6.179918
  N      -7.048880     -5.401986      5.875105
  C      -6.916237     -4.857380      4.479490
  C      -8.169436     -5.024130      3.614596
  C      -9.298602     -4.060441      3.913126
  C     -10.315703     -3.900576      2.958667
  C     -11.382907     -3.032047      3.182718
  C     -11.453432     -2.298484      4.370842
  C     -10.447427     -2.444541      5.325735
  C      -9.379498     -3.318014      5.098195
  C      -2.785799     -4.147937      9.113438
  N      -3.159011     -4.849341      7.869718
  C      -2.148177     -4.761567      6.774143
  C      -0.714255     -5.208251      7.152345
  C       0.107191     -4.170177      7.884026
  C       0.758164     -4.489649      9.082924
  C       1.539743     -3.543947      9.749849
  C       1.682882     -2.258084      9.223970
  C       1.046527     -1.931314      8.023855
  C       0.268130     -2.879509      7.357213
  H       0.551835     -2.827369      2.364374
  H       1.099435     -2.595089      4.044303
  H       0.414290     -1.232940      3.149529
  H      -0.986779     -3.585431      4.268746
  H      -2.959633     -1.965948      3.829232
  H      -1.429191     -2.026344      1.187870
  H      -1.686419     -0.619602      2.233542
  H      -4.275636     -0.231332      2.929483
  H      -6.515552      0.048922      1.912497
  H      -7.003603     -0.918505     -0.332942
  H      -5.216925     -2.153567     -1.557489
  H      -2.973271     -2.435320     -0.533508
  H      -8.033406     -6.655919      7.226481
  H      -9.109743     -5.838122      6.081272
  H      -8.145203     -7.244301      5.547900
  H      -6.160872     -5.870512      6.077391
  H      -6.753980     -3.773122      4.568903
  H      -7.858584     -4.861966      2.570596
  H      -8.547710     -6.058188      3.658910
  H     -10.265452     -4.463620      2.022989
  H     -12.160929     -2.923318      2.424898
  H     -12.286985     -1.616970      4.547667
  H     -10.491440     -1.876419      6.256904
  H      -8.605405     -3.422349      5.860524
  H      -2.555311     -3.100013      8.874109
  H      -1.908121     -4.574498      9.619349
  H      -3.636410     -4.171785      9.807869
  H      -3.343111     -5.836357      8.077443
  H      -2.095412     -3.685367      6.545977
  H      -0.187702     -5.450159      6.215584
  H      -0.750353     -6.140347      7.738014
  H       0.649976     -5.493926      9.501319
  H       2.037618     -3.812816     10.683222
  H       2.291360     -1.516473      9.743939
  H       1.160541     -0.931681      7.600095
  H      -0.215607     -2.606250      6.414312
  N      -4.588619     -3.181964      5.359926
  N      -5.154597     -3.351110      6.702853
  H      -5.300828     -2.434850      7.144867
  H      -6.069657     -3.878916      6.661156
  H      -4.442480     -3.968091      7.287525
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.343237683545
  N      -2.819957     -3.804408      2.930974
  C      -2.314192     -4.608897      1.822202
  C      -2.163735     -6.058365      2.268650
  N      -3.317888     -6.440611      3.111706
  C      -4.505031     -6.838236      2.330064
  C      -5.753789     -6.665083      3.179024
  N      -5.675207     -5.374963      3.854776
  Mo     -3.912811     -4.575192      4.353665
  N      -2.683753     -5.466213      5.614137
  C      -2.166351     -6.794274      5.288128
  C      -2.985466     -7.425625      4.168447
  H      -2.199552     -7.478959      6.154616
  H      -1.104308     -6.738723      4.983734
  H      -3.939771     -7.784744      4.577095
  H      -2.450092     -8.297490      3.750875
  H      -6.630260     -6.714190      2.513849
  H      -5.867266     -7.502022      3.896462
  H      -4.565503     -6.157622      1.469111
  H      -4.405243     -7.870503      1.949425
  H      -1.327750     -4.245773      1.491089
  H      -2.990520     -4.522394      0.953583
  H      -1.259778     -6.154722      2.885652
  H      -2.062352     -6.743585      1.408608
  C       0.333335     -2.319155      3.262317
  N      -0.947306     -2.636123      3.884737
  C      -2.228232     -2.478074      3.171763
  C      -2.142914     -1.579625      1.927431
  C      -3.509995     -1.369716      1.324903
  C      -4.501319     -0.665857      2.025768
  C      -5.783769     -0.517651      1.496739
  C      -6.096838     -1.066964      0.250054
  C      -5.115197     -1.756163     -0.464405
  C      -3.833272     -1.904847      0.071469
  C      -8.166283     -6.322096      6.154867
  N      -7.057431     -5.407707      5.854444
  C      -6.911024     -4.863106      4.459107
  C      -8.155567     -5.023740      3.580938
  C      -9.278982     -4.049545      3.867684
  C     -10.290987     -3.887701      2.908322
  C     -11.351297     -3.008173      3.122346
  C     -11.419829     -2.265804      4.305085
  C     -10.418972     -2.414144      5.265092
  C      -9.357916     -3.298421      5.047644
  C      -2.779752     -4.111972      9.109075
  N      -3.152939     -4.833960      7.876838
  C      -2.142577     -4.763151      6.779396
  C      -0.710759     -5.212604      7.162239
  C       0.113502     -4.171573      7.886512
  C       0.758318     -4.482057      9.091087
  C       1.541891     -3.533362      9.751484
  C       1.693364     -2.253613      9.213166
  C       1.063519     -1.936088      8.007135
  C       0.283153     -2.887221      7.347051
  H       0.539494     -2.836785      2.304274
  H       1.129471     -2.593817      3.968161
  H       0.419167     -1.238252      3.083327
  H      -0.948381     -3.584825      4.256202
  H      -2.938115     -1.986565      3.855813
  H      -1.470988     -2.020777      1.178651
  H      -1.703917     -0.619461      2.239691
  H      -4.268020     -0.232748      3.001508
  H      -6.542342      0.031474      2.057619
  H      -7.098361     -0.947824     -0.166685
  H      -5.345299     -2.175685     -1.445694
  H      -3.067239     -2.439674     -0.495942
  H      -8.073113     -6.641353      7.201912
  H      -9.127706     -5.802536      6.051442
  H      -8.188847     -7.227542      5.522851
  H      -6.179932     -5.897499      6.052558
  H      -6.746645     -3.779360      4.549885
  H      -7.832523     -4.865191      2.540016
  H      -8.542956     -6.054560      3.621938
  H     -10.242073     -4.457734      1.976844
  H     -12.125522     -2.897918      2.360889
  H     -12.248073     -1.575865      4.473907
  H     -10.461884     -1.839459      6.192258
  H      -8.587953     -3.405026      5.814094
  H      -2.539508     -3.070852      8.850714
  H      -1.908363     -4.535929      9.627884
  H      -3.635011     -4.115908      9.798468
  H      -3.332111     -5.817860      8.102886
  H      -2.084754     -3.689249      6.541669
  H      -0.183042     -5.465217      6.229101
  H      -0.752444     -6.139412      7.755947
  H       0.643457     -5.481419      9.519274
  H       2.034765     -3.795138     10.689503
  H       2.303354     -1.509676      9.727991
  H       1.184158     -0.941433      7.573629
  H      -0.195030     -2.620983      6.399279
  N      -4.590677     -3.192040      5.361835
  N      -5.168924     -3.365713      6.699178
  H      -5.326345     -2.451211      7.141170
  H      -6.078347     -3.904080      6.649713
  H      -4.453530     -3.969583      7.288872
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.343862189792
  N      -2.807158     -3.814574      2.935524
  C      -2.292881     -4.619000      1.829441
  C      -2.143007     -6.069204      2.276716
  N      -3.300430     -6.451783      3.116200
  C      -4.484783     -6.851673      2.330116
  C      -5.738973     -6.676390      3.172484
  N      -5.663720     -5.385130      3.848947
  Mo     -3.904416     -4.583822      4.357199
  N      -2.682284     -5.476406      5.624487
  C      -2.158572     -6.802720      5.299388
  C      -2.971672     -7.435961      4.175976
  H      -2.192093     -7.488424      6.165050
  H      -1.095960     -6.743136      4.997879
  H      -3.927620     -7.795788      4.580200
  H      -2.433275     -8.307534      3.761762
  H      -6.611608     -6.724219      2.502226
  H      -5.857666     -7.513283      3.889192
  H      -4.541399     -6.173648      1.466862
  H      -4.383128     -7.884955      1.952773
  H      -1.305322     -4.253784      1.504230
  H      -2.964458     -4.534294      0.956925
  H      -1.240851     -6.165620      2.896380
  H      -2.038764     -6.754324      1.416977
  C       0.342282     -2.323727      3.198986
  N      -0.919681     -2.638306      3.859716
  C      -2.217573     -2.488117      3.175616
  C      -2.167126     -1.579601      1.936436
  C      -3.553011     -1.372955      1.377080
  C      -4.524565     -0.676615      2.112356
  C      -5.826310     -0.539439      1.629427
  C      -6.179033     -1.092396      0.394993
  C      -5.217330     -1.772630     -0.354378
  C      -3.915850     -1.910154      0.135404
  C      -8.191739     -6.302226      6.132663
  N      -7.062967     -5.411451      5.834115
  C      -6.904409     -4.867881      4.438094
  C      -8.140771     -5.022844      3.547638
  C      -9.257703     -4.036984      3.820596
  C     -10.264960     -3.875802      2.856278
  C     -11.317799     -2.984357      3.057799
  C     -11.383411     -2.229425      4.232681
  C     -10.387341     -2.377255      5.197769
  C      -9.333759     -3.273312      4.992867
  C      -2.774820     -4.080648      9.105113
  N      -3.147428     -4.820557      7.883062
  C      -2.137207     -4.764891      6.784335
  C      -0.707406     -5.216345      7.172056
  C       0.118479     -4.172335      7.890182
  C       0.756603     -4.474030      9.100522
  C       1.540967     -3.522214      9.755548
  C       1.700119     -2.248241      9.205869
  C       1.077361     -1.939754      7.993820
  C       0.296209     -2.893956      7.339171
  H       0.523840     -2.847926      2.239452
  H       1.158301     -2.591158      3.884613
  H       0.420638     -1.244104      3.009555
  H      -0.909254     -3.582959      4.239836
  H      -2.915183     -2.007472      3.879602
  H      -1.517031     -2.016515      1.166441
  H      -1.722314     -0.620314      2.242534
  H      -4.260401     -0.243203      3.080059
  H      -6.569330      0.002745      2.217214
  H      -7.196026     -0.982809      0.014704
  H      -5.478706     -2.194305     -1.326864
  H      -3.166022     -2.438104     -0.459433
  H      -8.108628     -6.621631      7.180486
  H      -9.141815     -5.763331      6.024733
  H      -8.230255     -7.207773      5.501845
  H      -6.196401     -5.923224      6.027401
  H      -6.737567     -3.784642      4.529256
  H      -7.805623     -4.869843      2.509621
  H      -8.538044     -6.049942      3.587114
  H     -10.218135     -4.455776      1.930877
  H     -12.088497     -2.874809      2.292697
  H     -12.205852     -1.530280      4.391584
  H     -10.428335     -1.792969      6.118975
  H      -8.567634     -3.379527      5.763340
  H      -2.525464     -3.045925      8.830503
  H      -1.909613     -4.502491      9.635831
  H      -3.634515     -4.066870      9.789071
  H      -3.322646     -5.801442      8.124722
  H      -2.074945     -3.693228      6.537564
  H      -0.178110     -5.478039      6.242435
  H      -0.753961     -6.138453      7.772730
  H       0.635598     -5.468742      9.537678
  H       2.028424     -3.777056     10.698278
  H       2.310680     -1.501879      9.716459
  H       1.204186     -0.949846      7.551343
  H      -0.175814     -2.634602      6.386389
  N      -4.591000     -3.201936      5.361975
  N      -5.180044     -3.378975      6.694278
  H      -5.346799     -2.465852      7.135834
  H      -6.085328     -3.925496      6.637227
  H      -4.462912     -3.972666      7.288079
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.344495666932
  N      -2.795104     -3.822612      2.938935
  C      -2.273997     -4.627281      1.834789
  C      -2.123497     -6.078137      2.282894
  N      -3.283381     -6.461791      3.119613
  C      -4.465468     -6.863791      2.329881
  C      -5.724299     -6.686744      3.166751
  N      -5.652453     -5.394047      3.843148
  Mo     -3.895567     -4.591386      4.359540
  N      -2.680859     -5.486806      5.633398
  C      -2.149712     -6.810690      5.308160
  C      -2.957141     -7.445822      4.181273
  H      -2.182130     -7.497862      6.172670
  H      -1.086860     -6.745895      5.008713
  H      -3.914234     -7.807247      4.581433
  H      -2.415490     -8.316400      3.769333
  H      -6.593655     -6.734046      2.492201
  H      -5.846935     -7.523401      3.883146
  H      -4.518965     -6.188265      1.464475
  H      -4.362315     -7.898058      1.955709
  H      -1.286163     -4.259626      1.513660
  H      -2.942420     -4.544952      0.959537
  H      -1.222693     -6.173811      2.904694
  H      -2.016425     -6.763188      1.423485
  C       0.349130     -2.327973      3.130227
  N      -0.891503     -2.639061      3.832108
  C      -2.206412     -2.496951      3.178028
  C      -2.190334     -1.579806      1.943911
  C      -3.593643     -1.377266      1.427773
  C      -4.545033     -0.689358      2.196622
  C      -5.863765     -0.562663      1.759093
  C      -6.254419     -1.118282      0.537316
  C      -5.313278     -1.789295     -0.245789
  C      -3.994477     -1.915928      0.198477
  C      -8.214121     -6.277795      6.115516
  N      -7.065546     -5.412716      5.815422
  C      -6.897345     -4.871969      4.418281
  C      -8.126535     -5.023690      3.517705
  C      -9.236753     -4.026249      3.776758
  C     -10.241126     -3.868405      2.809016
  C     -11.286057     -2.964846      2.997563
  C     -11.346506     -2.194498      4.162636
  C     -10.353505     -2.339288      5.131368
  C      -9.307824     -3.247338      4.939488
  C      -2.772202     -4.056678      9.101815
  N      -3.143556     -4.808097      7.886320
  C      -2.132105     -4.766873      6.787862
  C      -0.704564     -5.219872      7.181580
  C       0.121397     -4.172911      7.895309
  C       0.751495     -4.465988      9.111917
  C       1.535052     -3.510880      9.763172
  C       1.701625     -2.242338      9.203242
  C       1.087371     -1.942723      7.984646
  C       0.307022     -2.900182      7.333868
  H       0.503799     -2.860663      2.170711
  H       1.186225     -2.586658      3.793439
  H       0.418757     -1.250103      2.928378
  H      -0.868318     -3.579962      4.221261
  H      -2.889925     -2.026489      3.902251
  H      -1.562280     -2.012867      1.153697
  H      -1.739928     -0.621027      2.242720
  H      -4.251206     -0.255935      3.155711
  H      -6.590774     -0.027620      2.372850
  H      -7.285177     -1.018182      0.193196
  H      -5.604609     -2.212727     -1.208930
  H      -3.261382     -2.436919     -0.422754
  H      -8.139734     -6.595317      7.164540
  H      -9.152092     -5.719243      6.003415
  H      -8.270140     -7.184142      5.487456
  H      -6.210869     -5.946720      6.002427
  H      -6.728870     -3.789022      4.508445
  H      -7.780744     -4.877746      2.482090
  H      -8.533111     -6.047095      3.557701
  H     -10.198124     -4.460540      1.891195
  H     -12.054640     -2.858078      2.229980
  H     -12.162769     -1.485957      4.311260
  H     -10.390864     -1.743235      6.045127
  H      -8.544212     -3.351054      5.713027
  H      -2.512231     -3.027496      8.816791
  H      -1.914545     -4.479920      9.643498
  H      -3.637163     -4.027861      9.778894
  H      -3.318404     -5.786310      8.138691
  H      -2.065236     -3.697582      6.531892
  H      -0.172696     -5.489105      6.255706
  H      -0.755785     -6.137886      7.788137
  H       0.624528     -5.456314      9.557181
  H       2.016050     -3.758930     10.710992
  H       2.311502     -1.493414      9.710842
  H       1.220272     -0.957349      7.533969
  H      -0.157575     -2.647632      6.375624
  N      -4.590647     -3.210730      5.361291
  N      -5.190529     -3.390225      6.688322
  H      -5.368318     -2.478302      7.128125
  H      -6.090381     -3.947005      6.623676
  H      -4.471333     -3.972352      7.287274
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.345130860198
  N      -2.784286     -3.828420      2.941811
  C      -2.258851     -4.633468      1.838313
  C      -2.105539     -6.084597      2.287100
  N      -3.266503     -6.470450      3.122328
  C      -4.447161     -6.874432      2.329992
  C      -5.710006     -6.695703      3.162299
  N      -5.641696     -5.401004      3.837616
  Mo     -3.886288     -4.598150      4.361456
  N      -2.679173     -5.497840      5.641490
  C      -2.138633     -6.818027      5.314433
  C      -2.940655     -7.455071      4.184417
  H      -2.167947     -7.507422      6.177257
  H      -1.075976     -6.746073      5.016032
  H      -3.898034     -7.819605      4.581160
  H      -2.395184     -8.323545      3.773228
  H      -6.576522     -6.743462      2.484111
  H      -5.835450     -7.531748      3.879014
  H      -4.498323     -6.201310      1.462588
  H      -4.342908     -7.909660      1.958856
  H      -1.272055     -4.262798      1.518257
  H      -2.926744     -4.554315      0.962232
  H      -1.205335     -6.178331      2.910125
  H      -1.995714     -6.769520      1.427966
  C       0.352967     -2.331169      3.056052
  N      -0.863174     -2.637804      3.802106
  C      -2.195034     -2.504236      3.179472
  C      -2.212864     -1.580066      1.949960
  C      -3.631345     -1.382446      1.474500
  C      -4.562283     -0.698829      2.271653
  C      -5.894700     -0.580263      1.875393
  C      -6.320283     -1.140504      0.667452
  C      -5.400112     -1.807226     -0.143784
  C      -4.067240     -1.925031      0.258984
  C      -8.233141     -6.248869      6.104223
  N      -7.064943     -5.411650      5.799128
  C      -6.889985     -4.874448      4.400073
  C      -8.113462     -5.024875      3.491717
  C      -9.217623     -4.016914      3.737391
  C     -10.222593     -3.867310      2.769052
  C     -11.260290     -2.952819      2.944604
  C     -11.312906     -2.163308      4.097104
  C     -10.319664     -2.300209      5.066729
  C      -9.281202     -3.219075      4.887855
  C      -2.770708     -4.043214      9.101623
  N      -3.140669     -4.799937      7.889012
  C      -2.127536     -4.770253      6.791429
  C      -0.701995     -5.223690      7.190945
  C       0.122146     -4.173917      7.902642
  C       0.743959     -4.459503      9.125223
  C       1.524939     -3.501110      9.774787
  C       1.697380     -2.236844      9.207038
  C       1.091909     -1.944932      7.982196
  C       0.314142     -2.905666      7.333228
  H       0.478460     -2.874531      2.098485
  H       1.212398     -2.579163      3.694333
  H       0.411936     -1.255637      2.839605
  H      -0.826001     -3.574330      4.200338
  H      -2.862782     -2.043281      3.924018
  H      -1.605750     -2.009196      1.141298
  H      -1.757821     -0.621145      2.240558
  H      -4.240927     -0.262630      3.220573
  H      -6.605283     -0.048203      2.510573
  H      -7.362084     -1.047690      0.356126
  H      -5.718967     -2.234275     -1.096520
  H      -3.351050     -2.442737     -0.384326
  H      -8.165699     -6.563071      7.154682
  H      -9.158167     -5.670164      5.988880
  H      -8.308613     -7.156277      5.480078
  H      -6.222974     -5.968773      5.978060
  H      -6.720433     -3.791593      4.488245
  H      -7.758909     -4.886846      2.457908
  H      -8.528263     -6.044828      3.534064
  H     -10.185624     -4.474632      1.860977
  H     -12.029417     -2.852741      2.176705
  H     -12.123466     -1.446236      4.235446
  H     -10.351211     -1.689394      5.970868
  H      -8.517404     -3.315896      5.662260
  H      -2.499847     -3.018303      8.811809
  H      -1.921028     -4.470734      9.652405
  H      -3.640937     -4.002619      9.771527
  H      -3.317368     -5.776371      8.146757
  H      -2.056940     -3.703125      6.527242
  H      -0.166965     -5.497518      6.268344
  H      -0.756608     -6.138966      7.801326
  H       0.612297     -5.446377      9.576671
  H       1.999345     -3.743286     10.727408
  H       2.305187     -1.485361      9.713279
  H       1.229753     -0.963221      7.525132
  H      -0.142650     -2.659041      6.369722
  N      -4.588457     -3.219041      5.361276
  N      -5.197487     -3.400361      6.683591
  H      -5.384778     -2.489435      7.121531
  H      -6.093310     -3.965453      6.611069
  H      -4.477622     -3.973939      7.286595
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.346347408867
  N      -2.774657     -3.811464      2.942789
  C      -2.251924     -4.618932      1.835604
  C      -2.088114     -6.070271      2.285834
  N      -3.247491     -6.463664      3.122160
  C      -4.428801     -6.867510      2.328387
  C      -5.694398     -6.688969      3.158779
  N      -5.630470     -5.391870      3.832567
  Mo     -3.871628     -4.591569      4.359403
  N      -2.669090     -5.502882      5.641381
  C      -2.114438     -6.816336      5.306357
  C      -2.915876     -7.454417      4.176641
  H      -2.132938     -7.509973      6.166065
  H      -1.053978     -6.732560      5.003088
  H      -3.870250     -7.826474      4.573928
  H      -2.366757     -8.317047      3.758383
  H      -6.559101     -6.738404      2.478143
  H      -5.819235     -7.525039      3.875773
  H      -4.479489     -6.195425      1.460258
  H      -4.324657     -7.903140      1.958573
  H      -1.270680     -4.242576      1.507110
  H      -2.927339     -4.547213      0.964593
  H      -1.186779     -6.156662      2.908352
  H      -1.973615     -6.755249      1.427340
  C       0.359377     -2.312291      2.974009
  N      -0.832077     -2.607626      3.764983
  C      -2.182563     -2.488148      3.172589
  C      -2.240946     -1.572688      1.936659
  C      -3.673092     -1.408096      1.489710
  C      -4.602836     -0.744543      2.304356
  C      -5.946547     -0.663216      1.938328
  C      -6.385249     -1.241768      0.743859
  C      -5.466862     -1.889318     -0.084616
  C      -4.122595     -1.969915      0.288248
  C      -8.242644     -6.201822      6.110975
  N      -7.054706     -5.397835      5.791618
  C      -6.879052     -4.863585      4.390586
  C      -8.101358     -5.009396      3.479969
  C      -9.197411     -3.990037      3.718390
  C     -10.206699     -3.847002      2.753580
  C     -11.234673     -2.919831      2.919274
  C     -11.273300     -2.110542      4.058332
  C     -10.276157     -2.240765      5.024700
  C      -9.247465     -3.172297      4.855632
  C      -2.786412     -4.078868      9.113227
  N      -3.142289     -4.810966      7.882476
  C      -2.119747     -4.774151      6.793149
  C      -0.696034     -5.225549      7.199661
  C       0.119420     -4.177400      7.923639
  C       0.734597     -4.468056      9.148196
  C       1.508190     -3.510999      9.808292
  C       1.680194     -2.242961      9.249063
  C       1.082198     -1.946015      8.021826
  C       0.311667     -2.905477      7.362550
  H       0.456562     -2.875054      2.024742
  H       1.239843     -2.544389      3.589238
  H       0.406753     -1.241418      2.734390
  H      -0.773878     -3.541487      4.172672
  H      -2.836651     -2.032471      3.932118
  H      -1.640272     -1.991719      1.116765
  H      -1.799816     -0.603273      2.212622
  H      -4.271093     -0.294510      3.243160
  H      -6.655781     -0.145343      2.586453
  H      -7.436090     -1.178354      0.456718
  H      -5.796172     -2.331335     -1.026814
  H      -3.408479     -2.474809     -0.367315
  H      -8.176220     -6.511544      7.162749
  H      -9.152827     -5.600296      5.997246
  H      -8.344195     -7.109955      5.492129
  H      -6.226750     -5.977830      5.960026
  H      -6.707016     -3.781220      4.478797
  H      -7.741667     -4.877417      2.447065
  H      -8.525323     -6.025340      3.524683
  H     -10.180433     -4.469843      1.855797
  H     -12.007180     -2.825489      2.154174
  H     -12.075932     -1.383295      4.188888
  H     -10.296629     -1.614472      5.918406
  H      -8.480368     -3.261677      5.627690
  H      -2.506324     -3.049900      8.848212
  H      -1.948358     -4.522361      9.668729
  H      -3.667444     -4.046719      9.769377
  H      -3.330499     -5.791170      8.116562
  H      -2.048770     -3.707316      6.527672
  H      -0.154175     -5.489370      6.278164
  H      -0.750436     -6.146071      7.802056
  H       0.603506     -5.458021      9.592862
  H       1.977320     -3.757295     10.762372
  H       2.282219     -1.492503      9.763453
  H       1.220398     -0.961767      7.570637
  H      -0.137897     -2.654853      6.396743
  N      -4.579105     -3.222866      5.370587
  N      -5.196995     -3.420723      6.685664
  H      -5.399393     -2.515287      7.127697
  H      -6.088606     -3.994206      6.591426
  H      -4.479811     -3.995718      7.289407
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.347557453024
  N      -2.758628     -3.787720      2.939950
  C      -2.243707     -4.601089      1.829584
  C      -2.070907     -6.050823      2.282910
  N      -3.229071     -6.449985      3.119720
  C      -4.410480     -6.850493      2.322912
  C      -5.677569     -6.671461      3.150781
  N      -5.616212     -5.372948      3.821686
  Mo     -3.851115     -4.577511      4.350267
  N      -2.655582     -5.506311      5.635408
  C      -2.088117     -6.812272      5.290851
  C      -2.891896     -7.449326      4.162608
  H      -2.095809     -7.510035      6.147319
  H      -1.030021     -6.717911      4.982318
  H      -3.842829     -7.828460      4.561711
  H      -2.341424     -8.305718      3.733798
  H      -6.540664     -6.721815      2.467718
  H      -5.801617     -7.507374      3.868219
  H      -4.459228     -6.178538      1.454719
  H      -4.308101     -7.886473      1.953932
  H      -1.268684     -4.221251      1.488951
  H      -2.929196     -4.537362      0.966300
  H      -1.168917     -6.129407      2.905335
  H      -1.952264     -6.736880      1.425849
  C       0.369736     -2.289072      2.882581
  N      -0.798214     -2.565052      3.717291
  C      -2.164260     -2.462848      3.154760
  C      -2.275068     -1.564987      1.908726
  C      -3.723846     -1.454857      1.498266
  C      -4.658674     -0.834566      2.340148
  C      -6.015622     -0.821081      2.016775
  C      -6.462840     -1.422956      0.837198
  C      -5.539859     -2.024727     -0.020151
  C      -4.182471     -2.039638      0.311511
  C      -8.242141     -6.144437      6.119191
  N      -7.035212     -5.376802      5.781406
  C      -6.860682     -4.842573      4.379184
  C      -8.083895     -4.976780      3.468500
  C      -9.165368     -3.940229      3.702258
  C     -10.177646     -3.794944      2.740855
  C     -11.190227     -2.849632      2.898088
  C     -11.210260     -2.023373      4.025205
  C     -10.210189     -2.155221      4.988155
  C      -9.196993     -3.104994      4.827407
  C      -2.805024     -4.170344      9.138529
  N      -3.139005     -4.865169      7.882254
  C      -2.114466     -4.785300      6.796493
  C      -0.685920     -5.220103      7.198734
  C       0.107483     -4.171213      7.945226
  C       0.723546     -4.472536      9.166501
  C       1.477635     -3.513845      9.846282
  C       1.628848     -2.233231      9.310331
  C       1.029955     -1.925005      8.086355
  C       0.278841     -2.886222      7.407668
  H       0.439650     -2.877144      1.946384
  H       1.268589     -2.504054      3.477027
  H       0.406959     -1.224787      2.614093
  H      -0.716581     -3.495614      4.133907
  H      -2.806092     -2.008553      3.925345
  H      -1.678970     -1.967291      1.076437
  H      -1.859202     -0.578712      2.164887
  H      -4.320535     -0.369277      3.269069
  H      -6.728861     -0.338553      2.687385
  H      -7.524277     -1.412775      0.584222
  H      -5.876111     -2.484385     -0.951364
  H      -3.465622     -2.513016     -0.364117
  H      -8.173307     -6.450610      7.171763
  H      -9.135922     -5.518381      6.010357
  H      -8.373483     -7.051697      5.505326
  H      -6.221097     -5.978265      5.941106
  H      -6.681456     -3.761508      4.469800
  H      -7.719631     -4.850889      2.436363
  H      -8.521831     -5.986645      3.515154
  H     -10.165552     -4.431074      1.852158
  H     -11.965217     -2.754420      2.135671
  H     -12.000442     -1.281558      4.149237
  H     -10.215684     -1.515642      5.872560
  H      -8.427136     -3.192337      5.597125
  H      -2.543285     -3.127439      8.912723
  H      -1.963127     -4.618282      9.684728
  H      -3.691931     -4.177438      9.787514
  H      -3.318590     -5.855988      8.074984
  H      -2.058780     -3.714638      6.544118
  H      -0.138141     -5.453234      6.272267
  H      -0.723614     -6.154211      7.780935
  H       0.608695     -5.472508      9.592809
  H       1.947918     -3.768836     10.797456
  H       2.215607     -1.481450      9.840076
  H       1.152398     -0.931011      7.652535
  H      -0.170106     -2.626851      6.444058
  N      -4.564026     -3.217976      5.371246
  N      -5.187672     -3.423711      6.680326
  H      -5.401532     -2.519878      7.119479
  H      -6.078988     -4.003923      6.569284
  H      -4.469898     -4.000026      7.285779
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.348463224994
  N      -2.740451     -3.760755      2.946336
  C      -2.233853     -4.576625      1.832737
  C      -2.054555     -6.024517      2.285714
  N      -3.212795     -6.430519      3.119104
  C      -4.391006     -6.826443      2.315729
  C      -5.659042     -6.650180      3.139362
  N      -5.600028     -5.353508      3.809716
  Mo     -3.831187     -4.562533      4.344982
  N      -2.645660     -5.507036      5.633204
  C      -2.073337     -6.808568      5.284647
  C      -2.875322     -7.439482      4.151675
  H      -2.078985     -7.509343      6.138682
  H      -1.015295     -6.709832      4.977194
  H      -3.825715     -7.823364      4.547590
  H      -2.324263     -8.290873      3.713952
  H      -6.520252     -6.700087      2.453463
  H      -5.782694     -7.487390      3.855403
  H      -4.436486     -6.152103      1.449322
  H      -4.288536     -7.861757      1.945103
  H      -1.263847     -4.194063      1.482302
  H      -2.928260     -4.516854      0.976828
  H      -1.153483     -6.097947      2.909830
  H      -1.931188     -6.709368      1.428360
  C       0.371836     -2.254232      2.805604
  N      -0.772493     -2.515604      3.679884
  C      -2.149551     -2.431275      3.147917
  C      -2.317633     -1.544912      1.899377
  C      -3.782527     -1.491065      1.533975
  C      -4.716329     -0.920143      2.411272
  C      -6.083485     -0.979811      2.140264
  C      -6.542805     -1.602786      0.976489
  C      -5.622013     -2.149356      0.080513
  C      -4.254083     -2.093677      0.361265
  C      -8.239173     -6.095387      6.118692
  N      -7.015559     -5.361155      5.767110
  C      -6.840780     -4.823689      4.364954
  C      -8.061868     -4.951571      3.450364
  C      -9.134785     -3.902539      3.669569
  C     -10.143568     -3.762437      2.703543
  C     -11.146955     -2.804585      2.842192
  C     -11.161558     -1.959649      3.955389
  C     -10.165341     -2.086079      4.922930
  C      -9.161334     -3.048530      4.780352
  C      -2.817163     -4.181023      9.137420
  N      -3.149798     -4.852101      7.869288
  C      -2.110068     -4.787890      6.797013
  C      -0.691881     -5.235749      7.216699
  C       0.102735     -4.189325      7.964655
  C       0.698481     -4.485127      9.197168
  C       1.453706     -3.528024      9.877846
  C       1.626633     -2.254642      9.331353
  C       1.048459     -1.951990      8.096047
  C       0.295989     -2.911774      7.416894
  H       0.418260     -2.863505      1.881365
  H       1.287603     -2.452446      3.379486
  H       0.395716     -1.195939      2.512567
  H      -0.668198     -3.441729      4.101437
  H      -2.780305     -1.981129      3.929930
  H      -1.730782     -1.926184      1.051063
  H      -1.928389     -0.542889      2.139345
  H      -4.368913     -0.442317      3.330137
  H      -6.795647     -0.540519      2.841240
  H      -7.612546     -1.651037      0.765905
  H      -5.968284     -2.623298     -0.839884
  H      -3.539362     -2.528610     -0.341877
  H      -8.169439     -6.400168      7.171555
  H      -9.117070     -5.446624      6.014007
  H      -8.397442     -7.000218      5.507946
  H      -6.213442     -5.981578      5.921005
  H      -6.657206     -3.743542      4.458441
  H      -7.689578     -4.833067      2.420132
  H      -8.509544     -5.957064      3.499587
  H     -10.135505     -4.413223      1.825386
  H     -11.918974     -2.714198      2.076121
  H     -11.944312     -1.207751      4.065284
  H     -10.166261     -1.432258      5.796911
  H      -8.394983     -3.128374      5.553874
  H      -2.534382     -3.139915      8.929109
  H      -1.989500     -4.651455      9.687266
  H      -3.711043     -4.179471      9.776593
  H      -3.359145     -5.840785      8.040561
  H      -2.038606     -3.720367      6.537876
  H      -0.137829     -5.477493      6.295581
  H      -0.743152     -6.166810      7.802464
  H       0.566430     -5.479509      9.631545
  H       1.907983     -3.778679     10.837954
  H       2.214549     -1.504085      9.861629
  H       1.188599     -0.964242      7.653404
  H      -0.134185     -2.658269      6.443376
  N      -4.551173     -3.219154      5.382249
  N      -5.180807     -3.446341      6.683846
  H      -5.404092     -2.548541      7.130311
  H      -6.072794     -4.031447      6.552960
  H      -4.467867     -4.033989      7.283828
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.349414959568
  N      -2.720852     -3.760085      2.948186
  C      -2.221229     -4.578428      1.833159
  C      -2.038398     -6.024191      2.288446
  N      -3.197398     -6.432729      3.120193
  C      -4.374378     -6.826811      2.313453
  C      -5.644238     -6.647010      3.133732
  N      -5.584828     -5.349189      3.801065
  Mo     -3.813591     -4.564142      4.341471
  N      -2.637753     -5.518848      5.633780
  C      -2.058663     -6.815651      5.282045
  C      -2.859094     -7.445390      4.148135
  H      -2.060885     -7.518522      6.134380
  H      -1.001060     -6.711929      4.974303
  H      -3.808862     -7.831891      4.542997
  H      -2.306989     -8.293971      3.706383
  H      -6.504045     -6.697540      2.446049
  H      -5.770318     -7.482900      3.851210
  H      -4.416204     -6.153269      1.446251
  H      -4.272657     -7.862812      1.944279
  H      -1.254381     -4.195968      1.474067
  H      -2.922746     -4.521691      0.982547
  H      -1.138444     -6.093818      2.914771
  H      -1.911390     -6.709703      1.432064
  C       0.365989     -2.237832      2.715627
  N      -0.747754     -2.491360      3.632420
  C      -2.136637     -2.424836      3.135452
  C      -2.349705     -1.540645      1.890417
  C      -3.824707     -1.513378      1.560370
  C      -4.747954     -0.957459      2.458752
  C      -6.120014     -1.046471      2.223145
  C      -6.595978     -1.684115      1.074113
  C      -5.686880     -2.211805      0.154972
  C      -4.313533     -2.125745      0.399754
  C      -8.247934     -6.051357      6.113518
  N      -7.004471     -5.355418      5.753765
  C      -6.824615     -4.815521      4.351220
  C      -8.044323     -4.936982      3.433814
  C      -9.106249     -3.875942      3.646038
  C     -10.116580     -3.734873      2.681707
  C     -11.107763     -2.763281      2.812273
  C     -11.108572     -1.905512      3.915877
  C     -10.111203     -2.033561      4.882078
  C      -9.119357     -3.009765      4.747303
  C      -2.829255     -4.231886      9.151416
  N      -3.151061     -4.890048      7.874252
  C      -2.111108     -4.802528      6.803451
  C      -0.686996     -5.235318      7.220987
  C       0.093113     -4.184058      7.977732
  C       0.687569     -4.478813      9.211163
  C       1.428255     -3.515989      9.899805
  C       1.587836     -2.237822      9.360467
  C       1.011539     -1.936018      8.124062
  C       0.273806     -2.901609      7.437033
  H       0.388464     -2.864202      1.802105
  H       1.301541     -2.416690      3.263183
  H       0.369646     -1.185294      2.401678
  H      -0.624523     -3.408731      4.062562
  H      -2.752446     -1.979900      3.932216
  H      -1.776919     -1.912869      1.028903
  H      -1.971854     -0.531285      2.118612
  H      -4.387711     -0.468219      3.366415
  H      -6.823286     -0.620428      2.941131
  H      -7.669782     -1.757138      0.892721
  H      -6.046466     -2.694061     -0.755984
  H      -3.608050     -2.545991     -0.321487
  H      -8.182788     -6.354881      7.167030
  H      -9.106200     -5.376634      6.009824
  H      -8.435877     -6.952805      5.506190
  H      -6.218280     -5.998840      5.901785
  H      -6.638483     -3.736216      4.447335
  H      -7.667604     -4.824975      2.404464
  H      -8.502348     -5.937624      3.485311
  H     -10.118967     -4.395625      1.810946
  H     -11.880945     -2.672169      2.047442
  H     -11.881638     -1.142782      4.019543
  H     -10.101512     -1.370252      5.748837
  H      -8.351560     -3.089108      5.519705
  H      -2.560006     -3.184441      8.957272
  H      -1.996602     -4.698149      9.697049
  H      -3.724356     -4.249791      9.788769
  H      -3.351199     -5.883123      8.030647
  H      -2.052876     -3.732123      6.552931
  H      -0.129317     -5.461279      6.298211
  H      -0.725553     -6.171951      7.798740
  H       0.565845     -5.476956      9.639936
  H       1.881661     -3.765950     10.860520
  H       2.164306     -1.482813      9.897000
  H       1.141601     -0.944507      7.686774
  H      -0.154598     -2.648531      6.462660
  N      -4.533978     -3.227727      5.387671
  N      -5.167231     -3.457169      6.685688
  H      -5.399242     -2.559830      7.128531
  H      -6.056106     -4.051046      6.550117
  H      -4.452571     -4.038950      7.289853
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.350368999218
  N      -2.701550     -3.759817      2.956685
  C      -2.209504     -4.579144      1.841143
  C      -2.023000     -6.020901      2.298412
  N      -3.184095     -6.434031      3.124786
  C      -4.355955     -6.828060      2.311323
  C      -5.628584     -6.646688      3.125594
  N      -5.568859     -5.349329      3.790103
  Mo     -3.799137     -4.567703      4.339229
  N      -2.635474     -5.529151      5.638529
  C      -2.051410     -6.821380      5.285992
  C      -2.846657     -7.449470      4.148910
  H      -2.053760     -7.525843      6.137091
  H      -0.992786     -6.714481      4.981767
  H      -3.796704     -7.838730      4.540312
  H      -2.292217     -8.294967      3.704186
  H      -6.486203     -6.699265      2.435323
  H      -5.758015     -7.481257      3.844464
  H      -4.392593     -6.154457      1.443918
  H      -4.251531     -7.864117      1.942705
  H      -1.245323     -4.198304      1.472656
  H      -2.918002     -4.524346      0.995523
  H      -1.126284     -6.085799      2.930085
  H      -1.888884     -6.706519      1.443014
  C       0.352333     -2.204782      2.645905
  N      -0.738698     -2.455404      3.591845
  C      -2.133840     -2.412567      3.126640
  C      -2.392612     -1.532305      1.885605
  C      -3.875226     -1.539958      1.583682
  C      -4.796050     -1.006485      2.499124
  C      -6.169703     -1.134841      2.292711
  C      -6.651450     -1.789487      1.155733
  C      -5.746670     -2.290395      0.217167
  C      -4.371233     -2.164597      0.432418
  C      -8.260602     -6.015918      6.098459
  N      -6.996651     -5.359736      5.736647
  C      -6.806740     -4.812556      4.337108
  C      -8.024605     -4.921260      3.415510
  C      -9.069071     -3.843282      3.622162
  C     -10.077859     -3.690240      2.657893
  C     -11.050120     -2.698955      2.782498
  C     -11.033016     -1.833144      3.880105
  C     -10.037102     -1.973651      4.846213
  C      -9.064120     -2.969718      4.717147
  C      -2.831277     -4.288261      9.173743
  N      -3.151187     -4.932082      7.889240
  C      -2.117841     -4.818473      6.814480
  C      -0.684557     -5.235224      7.221967
  C       0.085224     -4.179639      7.983748
  C       0.685975     -4.473828      9.214429
  C       1.415521     -3.505455      9.907353
  C       1.557379     -2.222124      9.375290
  C       0.974999     -1.920485      8.141659
  C       0.248699     -2.891752      7.450448
  H       0.365094     -2.846848      1.743397
  H       1.301672     -2.359359      3.176603
  H       0.332350     -1.158458      2.312249
  H      -0.596996     -3.364495      4.031431
  H      -2.739723     -1.972140      3.933816
  H      -1.828453     -1.894561      1.014758
  H      -2.033482     -0.513462      2.102656
  H      -4.432413     -0.504423      3.398194
  H      -6.870143     -0.729093      3.025288
  H      -7.726619     -1.896006      0.999459
  H      -6.111322     -2.782587     -0.686522
  H      -3.669306     -2.565271     -0.303398
  H      -8.203778     -6.320183      7.152325
  H      -9.096820     -5.313694      5.995154
  H      -8.480186     -6.912024      5.493394
  H      -6.226939     -6.022851      5.884303
  H      -6.616403     -3.734993      4.440839
  H      -7.642859     -4.815537      2.387330
  H      -8.497126     -5.914973      3.467628
  H     -10.093703     -4.356858      1.791674
  H     -11.822231     -2.598423      2.017697
  H     -11.791072     -1.054847      3.979116
  H     -10.013567     -1.304706      5.708426
  H      -8.296159     -3.057015      5.489315
  H      -2.576856     -3.234654      8.992044
  H      -1.989787     -4.749435      9.709732
  H      -3.722933     -4.325215      9.815272
  H      -3.345303     -5.928487      8.031847
  H      -2.075924     -3.744314      6.576973
  H      -0.129320     -5.444252      6.293943
  H      -0.705899     -6.177466      7.791429
  H       0.578123     -5.476073      9.637442
  H       1.874191     -3.755098     10.865700
  H       2.125064     -1.462851      9.915287
  H       1.091304     -0.924716      7.710098
  H      -0.184980     -2.638745      6.478459
  N      -4.523386     -3.239952      5.392745
  N      -5.160815     -3.467414      6.686059
  H      -5.395329     -2.568930      7.125243
  H      -6.051594     -4.062699      6.546996
  H      -4.450502     -4.054021      7.295705
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.351250817361
  N      -2.682339     -3.762549      2.964819
  C      -2.201578     -4.581834      1.845905
  C      -2.014247     -6.022519      2.302662
  N      -3.175500     -6.437584      3.128738
  C      -4.347158     -6.830509      2.314681
  C      -5.618854     -6.644255      3.129273
  N      -5.553305     -5.346692      3.791405
  Mo     -3.782936     -4.571567      4.342720
  N      -2.628656     -5.538589      5.644173
  C      -2.045078     -6.829646      5.290686
  C      -2.838505     -7.454781      4.151310
  H      -2.049245     -7.535818      6.140488
  H      -0.985528     -6.723617      4.988754
  H      -3.789415     -7.843855      4.540942
  H      -2.284401     -8.299550      3.704822
  H      -6.477923     -6.696896      2.440667
  H      -5.750641     -7.477016      3.850040
  H      -4.381773     -6.157572      1.446656
  H      -4.243412     -7.866805      1.946723
  H      -1.239415     -4.205286      1.467139
  H      -2.917448     -4.525076      1.006141
  H      -1.118471     -6.086593      2.935834
  H      -1.878327     -6.707743      1.447148
  C       0.336969     -2.174109      2.570822
  N      -0.726811     -2.426450      3.546664
  C      -2.131174     -2.405208      3.117400
  C      -2.423309     -1.525958      1.882083
  C      -3.908030     -1.548490      1.591934
  C      -4.828522     -1.016001      2.508555
  C      -6.202348     -1.147206      2.304983
  C      -6.685239     -1.805190      1.170350
  C      -5.781152     -2.307200      0.231786
  C      -4.405555     -2.177381      0.443417
  C      -8.261114     -5.977830      6.106729
  N      -6.982303     -5.357191      5.736035
  C      -6.789938     -4.806844      4.337513
  C      -8.007953     -4.916023      3.414841
  C      -9.048997     -3.832554      3.611638
  C     -10.057732     -3.685498      2.646352
  C     -11.025226     -2.688320      2.760350
  C     -11.003869     -1.810677      3.848604
  C     -10.009057     -1.946139      4.816494
  C      -9.040687     -2.948218      4.697984
  C      -2.832315     -4.322793      9.187109
  N      -3.152232     -4.957933      7.898408
  C      -2.118429     -4.834347      6.825845
  C      -0.681947     -5.244662      7.232348
  C       0.080904     -4.187433      7.998569
  C       0.677253     -4.479628      9.231938
  C       1.399067     -3.508252      9.928846
  C       1.537288     -2.223823      9.398361
  C       0.959148     -1.923957      8.162274
  C       0.240670     -2.898291      7.467278
  H       0.338579     -2.828602      1.677413
  H       1.301129     -2.304898      3.080587
  H       0.290982     -1.133490      2.222109
  H      -0.567891     -3.326605      3.997764
  H      -2.723811     -1.969803      3.937438
  H      -1.865306     -1.884755      1.005918
  H      -2.073786     -0.502855      2.093274
  H      -4.465185     -0.508262      3.404605
  H      -6.902734     -0.740523      3.037012
  H      -7.760541     -1.914437      1.017466
  H      -6.146531     -2.800783     -0.670922
  H      -3.704292     -2.575341     -0.294531
  H      -8.205959     -6.281290      7.161045
  H      -9.078039     -5.252585      6.007963
  H      -8.512383     -6.869343      5.506939
  H      -6.228618     -6.038787      5.878474
  H      -6.599610     -3.729822      4.442774
  H      -7.624670     -4.818654      2.386362
  H      -8.484277     -5.907440      3.472293
  H     -10.076974     -4.361090      1.787178
  H     -11.796853     -2.592276      1.994468
  H     -11.758216     -1.027763      3.939177
  H      -9.982958     -1.268821      5.672104
  H      -8.273878     -3.031052      5.471689
  H      -2.579111     -3.267638      9.011810
  H      -1.989648     -4.785485      9.720106
  H      -3.723501     -4.364423      9.828990
  H      -3.349420     -5.954345      8.036181
  H      -2.082772     -3.757724      6.598606
  H      -0.125375     -5.446129      6.303577
  H      -0.697628     -6.189104      7.798316
  H       0.572241     -5.482693      9.653749
  H       1.854618     -3.756334     10.889102
  H       2.098885     -1.462317      9.941613
  H       1.072740     -0.927223      7.732183
  H      -0.190151     -2.646920      6.493646
  N      -4.502088     -3.253548      5.410039
  N      -5.140757     -3.487564      6.698587
  H      -5.381744     -2.592378      7.141052
  H      -6.027239     -4.089839      6.555053
  H      -4.431191     -4.074591      7.310341
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.352053514968
  N      -2.662892     -3.760755      2.979534
  C      -2.189017     -4.579461      1.856595
  C      -2.002525     -6.021579      2.312005
  N      -3.166838     -6.438129      3.134692
  C      -4.338221     -6.826512      2.317201
  C      -5.611757     -6.635656      3.129507
  N      -5.543338     -5.337748      3.792490
  Mo     -3.771168     -4.572300      4.350709
  N      -2.628070     -5.547903      5.655479
  C      -2.043904     -6.838472      5.298964
  C      -2.834312     -7.459395      4.155149
  H      -2.050440     -7.547916      6.146091
  H      -0.983444     -6.732292      5.000154
  H      -3.787163     -7.848386      4.540291
  H      -2.279916     -8.303217      3.707410
  H      -6.469920     -6.686103      2.439602
  H      -5.747741     -7.468265      3.849737
  H      -4.368578     -6.153019      1.449446
  H      -4.236532     -7.862668      1.948732
  H      -1.228056     -4.205728      1.472171
  H      -2.908774     -4.520489      1.020305
  H      -1.109128     -6.085822      2.948525
  H      -1.862944     -6.705743      1.456302
  C       0.326583     -2.144310      2.516412
  N      -0.711968     -2.395673      3.518351
  C      -2.126855     -2.396845      3.118407
  C      -2.444527     -1.524057      1.885540
  C      -3.928430     -1.561749      1.600898
  C      -4.851109     -1.030926      2.515536
  C      -6.224206     -1.164496      2.308852
  C      -6.703783     -1.825496      1.174433
  C      -5.797144     -2.330054      0.240074
  C      -4.422484     -2.196481      0.454026
  C      -8.267915     -5.942026      6.112749
  N      -6.977142     -5.353379      5.732074
  C      -6.781783     -4.797014      4.335533
  C      -7.997795     -4.904013      3.408889
  C      -9.039880     -3.819802      3.601262
  C     -10.047071     -3.676538      2.633932
  C     -11.014677     -2.678860      2.742069
  C     -10.995501     -1.797001      3.826797
  C     -10.003154     -1.929207      4.797506
  C      -9.034651     -2.931746      4.684848
  C      -2.831561     -4.361411      9.208122
  N      -3.149618     -4.985377      7.913632
  C      -2.118089     -4.850124      6.840559
  C      -0.678131     -5.254721      7.240471
  C       0.082068     -4.193958      8.003880
  C       0.680747     -4.480545      9.237328
  C       1.398929     -3.504282      9.931080
  C       1.531312     -2.220612      9.397226
  C       0.951225     -1.926377      8.160704
  C       0.236365     -2.905666      7.469105
  H       0.319821     -2.814258      1.634621
  H       1.303169     -2.250817      3.007796
  H       0.256889     -1.110830      2.150933
  H      -0.535801     -3.285272      3.982855
  H      -2.708721     -1.967324      3.949348
  H      -1.888360     -1.879481      1.006292
  H      -2.105533     -0.496946      2.092730
  H      -4.490538     -0.519205      3.410605
  H      -6.927129     -0.756337      3.037340
  H      -7.778498     -1.936316      1.019773
  H      -6.159658     -2.826742     -0.662078
  H      -3.718913     -2.593732     -0.282079
  H      -8.211619     -6.248480      7.166236
  H      -9.067439     -5.196926      6.022377
  H      -8.547462     -6.826285      5.515025
  H      -6.240216     -6.054559      5.865104
  H      -6.591759     -3.720555      4.445838
  H      -7.611464     -4.808154      2.381442
  H      -8.475486     -5.894781      3.465230
  H     -10.064794     -4.355348      1.777293
  H     -11.784783     -2.585829      1.974322
  H     -11.749896     -1.013635      3.912575
  H      -9.979152     -1.248906      5.650765
  H      -8.270018     -3.011272      5.460783
  H      -2.579934     -3.304248      9.043252
  H      -1.988575     -4.827827      9.737346
  H      -3.723458     -4.410728      9.848402
  H      -3.348115     -5.982541      8.043269
  H      -2.087827     -3.771681      6.621608
  H      -0.124910     -5.451475      6.308681
  H      -0.686550     -6.199984      7.805154
  H       0.580371     -5.482920      9.661811
  H       1.856281     -3.747883     10.891596
  H       2.090097     -1.455422      9.938114
  H       1.060618     -0.930412      7.727865
  H      -0.195997     -2.659224      6.494941
  N      -4.488347     -3.262986      5.428919
  N      -5.135783     -3.505508      6.709284
  H      -5.380480     -2.614409      7.157879
  H      -6.021729     -4.107455      6.551103
  H      -4.434137     -4.100490      7.323050
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.352800868030
  N      -2.640399     -3.756233      2.985025
  C      -2.177052     -4.575625      1.856997
  C      -1.992988     -6.019362      2.311029
  N      -3.158809     -6.434475      3.133248
  C      -4.332221     -6.817520      2.316162
  C      -5.604664     -6.621585      3.129383
  N      -5.531318     -5.323281      3.793016
  Mo     -3.755300     -4.567630      4.353127
  N      -2.621982     -5.550631      5.659818
  C      -2.041033     -6.843106      5.300529
  C      -2.830647     -7.459070      4.152662
  H      -2.051836     -7.555195      6.145457
  H      -0.979596     -6.739457      5.004633
  H      -3.785534     -7.846378      4.534476
  H      -2.277605     -8.303308      3.704220
  H      -6.463347     -6.669220      2.440118
  H      -5.743149     -7.453932      3.849316
  H      -4.360573     -6.143996      1.448372
  H      -4.234906     -7.853839      1.947559
  H      -1.217328     -4.206574      1.465668
  H      -2.901423     -4.513793      1.025251
  H      -1.100463     -6.084685      2.948520
  H      -1.853197     -6.703232      1.455304
  C       0.321680     -2.108459      2.453311
  N      -0.696491     -2.358254      3.474462
  C      -2.122435     -2.384917      3.105998
  C      -2.471196     -1.524313      1.875330
  C      -3.955342     -1.579825      1.606422
  C      -4.873986     -1.056304      2.528401
  C      -6.247632     -1.198657      2.330962
  C      -6.731026     -1.862268      1.199597
  C      -5.828158     -2.364031      0.260387
  C      -4.453122     -2.221800      0.465109
  C      -8.259385     -5.903891      6.131187
  N      -6.961793     -5.343006      5.732304
  C      -6.770272     -4.782931      4.337231
  C      -7.985534     -4.891784      3.409343
  C      -9.028355     -3.805730      3.591451
  C     -10.035753     -3.674387      2.622841
  C     -11.004661     -2.676802      2.719610
  C     -10.986208     -1.782234      3.793616
  C      -9.993015     -1.901427      4.765048
  C      -9.023599     -2.904071      4.663952
  C      -2.838380     -4.397280      9.220349
  N      -3.151334     -5.006855      7.917944
  C      -2.115006     -4.862814      6.851096
  C      -0.675776     -5.266884      7.252563
  C       0.079207     -4.205257      8.019279
  C       0.670477     -4.488734      9.256839
  C       1.382938     -3.510144      9.953127
  C       1.517011     -2.227288      9.417785
  C       0.944192     -1.935977      8.177190
  C       0.234876     -2.917607      7.483415
  H       0.314420     -2.795664      1.584880
  H       1.307053     -2.188213      2.932273
  H       0.229710     -1.083556      2.069372
  H      -0.500185     -3.237377      3.956764
  H      -2.692184     -1.960778      3.948104
  H      -1.921251     -1.875916      0.990121
  H      -2.143032     -0.492705      2.076781
  H      -4.509792     -0.543351      3.421455
  H      -6.948340     -0.794645      3.063761
  H      -7.806070     -1.978701      1.052266
  H      -6.193748     -2.865081     -0.638087
  H      -3.751984     -2.616072     -0.274845
  H      -8.193556     -6.215000      7.182854
  H      -9.044577     -5.142512      6.056090
  H      -8.567553     -6.780248      5.536263
  H      -6.240305     -6.060409      5.853631
  H      -6.580367     -3.706544      4.450463
  H      -7.598025     -4.803706      2.381702
  H      -8.464104     -5.881929      3.471576
  H     -10.053042     -4.363102      1.774159
  H     -11.775221     -2.593942      1.951187
  H     -11.741363     -0.998664      3.870106
  H      -9.968940     -1.210396      5.609597
  H      -8.257503     -2.971535      5.439278
  H      -2.584318     -3.338666      9.069369
  H      -1.998282     -4.871592      9.747643
  H      -3.733303     -4.453226      9.855602
  H      -3.354682     -6.004173      8.037167
  H      -2.085028     -3.782765      6.641333
  H      -0.120712     -5.460253      6.320999
  H      -0.683505     -6.213247      7.815332
  H       0.568995     -5.490421      9.682584
  H       1.834641     -3.751281     10.916908
  H       2.071418     -1.460448      9.960764
  H       1.055067     -0.940723      7.743198
  H      -0.192148     -2.674077      6.506257
  N      -4.464609     -3.264970      5.443147
  N      -5.115980     -3.516824      6.718074
  H      -5.366441     -2.630460      7.172761
  H      -6.000031     -4.123660      6.549209
  H      -4.418437     -4.114599      7.332651
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.353488116853
  N      -2.617492     -3.751051      2.993112
  C      -2.157262     -4.572255      1.864825
  C      -1.978129     -6.016071      2.319806
  N      -3.148843     -6.428465      3.135824
  C      -4.320377     -6.806260      2.314022
  C      -5.595519     -6.605834      3.121585
  N      -5.521419     -5.307324      3.785566
  Mo     -3.744108     -4.560643      4.354902
  N      -2.623431     -5.549356      5.668513
  C      -2.044238     -6.842988      5.308684
  C      -2.829327     -7.455153      4.155682
  H      -2.060942     -7.556677      6.152150
  H      -0.981237     -6.740901      5.018108
  H      -3.787303     -7.840573      4.531446
  H      -2.275818     -8.300070      3.709180
  H      -6.451023     -6.651075      2.428382
  H      -5.739385     -7.437838      3.840823
  H      -4.342721     -6.132951      1.445891
  H      -4.226056     -7.843090      1.946067
  H      -1.196196     -4.207009      1.473246
  H      -2.881244     -4.509115      1.032939
  H      -1.089492     -6.081878      2.962593
  H      -1.834407     -6.700426      1.465210
  C       0.314297     -2.072790      2.403027
  N      -0.686269     -2.319036      3.440836
  C      -2.118183     -2.372364      3.096323
  C      -2.495043     -1.527741      1.863780
  C      -3.980663     -1.603797      1.610328
  C      -4.896402     -1.085705      2.538232
  C      -6.270297     -1.240893      2.351935
  C      -6.756711     -1.912667      1.226780
  C      -5.857048     -2.411259      0.282783
  C      -4.481721     -2.255946      0.476121
  C      -8.258613     -5.861812      6.132422
  N      -6.952090     -5.331835      5.720564
  C      -6.761117     -4.767275      4.327530
  C      -7.974585     -4.875040      3.397479
  C      -9.019489     -3.791023      3.578696
  C     -10.028597     -3.665175      2.611157
  C     -11.000345     -2.670137      2.706369
  C     -10.983248     -1.772736      3.777946
  C      -9.988451     -1.886572      4.748447
  C      -9.016400     -2.886643      4.648736
  C      -2.831994     -4.426991      9.239888
  N      -3.151026     -5.019496      7.931051
  C      -2.115722     -4.869806      6.864108
  C      -0.676860     -5.277321      7.262882
  C       0.078892     -4.216963      8.030594
  C       0.666270     -4.499660      9.270094
  C       1.378605     -3.521287      9.966855
  C       1.516549     -2.239466      9.430127
  C       0.947540     -1.948727      8.187626
  C       0.238249     -2.930144      7.493675
  H       0.309690     -2.777918      1.548911
  H       1.306511     -2.125426      2.871698
  H       0.201052     -1.057557      1.999495
  H      -0.470686     -3.183088      3.940956
  H      -2.679066     -1.951472      3.945766
  H      -1.949745     -1.876788      0.974653
  H      -2.178694     -0.490473      2.056184
  H      -4.529279     -0.566853      3.426563
  H      -6.969092     -0.840343      3.088507
  H      -7.831911     -2.038127      1.088221
  H      -6.225292     -2.919732     -0.610427
  H      -3.782844     -2.646943     -0.267705
  H      -8.187685     -6.181025      7.181335
  H      -9.026038     -5.081320      6.071451
  H      -8.595159     -6.726525      5.536020
  H      -6.246830     -6.067185      5.831807
  H      -6.570354     -3.691419      4.445184
  H      -7.586139     -4.786282      2.370306
  H      -8.452292     -5.865758      3.459596
  H     -10.044900     -4.356174      1.764291
  H     -11.772048     -2.591663      1.938627
  H     -11.740609     -0.991179      3.853266
  H      -9.965201     -1.193140      5.591058
  H      -8.248675     -2.948926      5.422858
  H      -2.571975     -3.368048      9.101933
  H      -1.993547     -4.913102      9.759324
  H      -3.725927     -4.485958      9.876144
  H      -3.361406     -6.016525      8.039151
  H      -2.084160     -3.788581      6.661074
  H      -0.123564     -5.469780      6.330078
  H      -0.684779     -6.224515      7.824218
  H       0.562102     -5.500565      9.697016
  H       1.827309     -3.761837     10.932190
  H       2.070960     -1.472931      9.973538
  H       1.061461     -0.954333      7.752471
  H      -0.186115     -2.687524      6.515241
  N      -4.451719     -3.262041      5.449716
  N      -5.112037     -3.522133      6.717394
  H      -5.366446     -2.639474      7.177073
  H      -5.996674     -4.130128      6.535351
  H      -4.422514     -4.127385      7.333304
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.354113422683
  N      -2.594745     -3.744414      3.000787
  C      -2.135079     -4.566075      1.872519
  C      -1.962322     -6.010560      2.326638
  N      -3.137934     -6.419833      3.135908
  C      -4.307653     -6.790743      2.308944
  C      -5.585582     -6.587482      3.110683
  N      -5.511662     -5.290130      3.777438
  Mo     -3.732821     -4.552229      4.356853
  N      -2.623147     -5.547858      5.675227
  C      -2.046616     -6.842634      5.313624
  C      -2.827739     -7.449510      4.155388
  H      -2.069548     -7.558399      6.155138
  H      -0.982183     -6.742344      5.028050
  H      -3.788827     -7.832909      4.525102
  H      -2.274158     -8.295218      3.710362
  H      -6.437408     -6.628721      2.412710
  H      -5.735087     -7.420611      3.827512
  H      -4.323839     -6.116314      1.441538
  H      -4.217019     -7.827646      1.939928
  H      -1.171559     -4.203585      1.484303
  H      -2.856749     -4.500419      1.038778
  H      -1.077377     -6.078739      2.974224
  H      -1.815718     -6.694381      1.472108
  C       0.303386     -2.033746      2.354506
  N      -0.679320     -2.277584      3.408804
  C      -2.115186     -2.358409      3.086648
  C      -2.524069     -1.530895      1.852930
  C      -4.012684     -1.631482      1.623502
  C      -4.921268     -1.123511      2.564340
  C      -6.295678     -1.297667      2.399434
  C      -6.790051     -1.978271      1.283269
  C      -5.898234     -2.468745      0.327529
  C      -4.522151     -2.294817      0.499579
  C      -8.251981     -5.825344      6.136041
  N      -6.939173     -5.321569      5.710225
  C      -6.751675     -4.751769      4.318388
  C      -7.964060     -4.860742      3.387716
  C      -9.007187     -3.773696      3.559988
  C     -10.024756     -3.665011      2.599129
  C     -10.995763     -2.668281      2.684642
  C     -10.969182     -1.751342      3.739331
  C      -9.965237     -1.847119      4.702417
  C      -8.994255     -2.849080      4.612399
  C      -2.841101     -4.456149      9.255030
  N      -3.155938     -5.033350      7.938551
  C      -2.116652     -4.877281      6.876118
  C      -0.678643     -5.288614      7.275232
  C       0.079357     -4.229382      8.042563
  C       0.665565     -4.511643      9.282666
  C       1.379968     -3.533975      9.978344
  C       1.521444     -2.253313      9.439881
  C       0.953914     -1.962919      8.196600
  C       0.242596     -2.943700      7.503915
  H       0.302498     -2.755186      1.513843
  H       1.302014     -2.059398      2.811861
  H       0.168006     -1.028540      1.932962
  H      -0.442104     -3.124574      3.926158
  H      -2.667656     -1.941002      3.943081
  H      -1.986650     -1.876243      0.957755
  H      -2.220931     -0.487365      2.034115
  H      -4.547060     -0.598194      3.445753
  H      -6.988668     -0.904705      3.145591
  H      -7.865527     -2.116745      1.160651
  H      -6.273261     -2.984976     -0.558381
  H      -3.829485     -2.678783     -0.253688
  H      -8.173261     -6.157079      7.180445
  H      -9.002737     -5.027916      6.093393
  H      -8.614704     -6.675699      5.534766
  H      -6.248999     -6.073530      5.809484
  H      -6.560789     -3.676139      4.438662
  H      -7.574780     -4.779252      2.360290
  H      -8.443621     -5.850242      3.456520
  H     -10.048459     -4.371377      1.765206
  H     -11.774149     -2.603862      1.922360
  H     -11.725813     -0.968386      3.807035
  H      -9.933739     -1.137622      5.531282
  H      -8.217945     -2.894988      5.378988
  H      -2.577236     -3.396559      9.130761
  H      -2.006647     -4.951254      9.772345
  H      -3.737961     -4.520154      9.886656
  H      -3.370184     -6.030788      8.034439
  H      -2.083346     -3.795044      6.678772
  H      -0.126105     -5.482447      6.342390
  H      -0.688093     -6.235829      7.836472
  H       0.559126     -5.511719      9.710966
  H       1.827595     -3.774251     10.944255
  H       2.077563     -1.487408      9.982438
  H       1.070678     -0.969555      7.759874
  H      -0.180976     -2.701691      6.525019
  N      -4.437028     -3.256974      5.457221
  N      -5.104408     -3.527420      6.719411
  H      -5.364427     -2.648629      7.183288
  H      -5.988101     -4.139792      6.525514
  H      -4.420605     -4.136014      7.337355
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.354654006452
  N      -2.569368     -3.745163      3.010773
  C      -2.107826     -4.567657      1.885698
  C      -1.948723     -6.012049      2.339519
  N      -3.132043     -6.413303      3.138925
  C      -4.297958     -6.776365      2.305459
  C      -5.578791     -6.568634      3.098846
  N      -5.503596     -5.273156      3.767723
  Mo     -3.725177     -4.543982      4.360170
  N      -2.629435     -5.541555      5.686893
  C      -2.062237     -6.841190      5.327451
  C      -2.837535     -7.442672      4.162970
  H      -2.097535     -7.556922      6.168586
  H      -0.994982     -6.748337      5.050183
  H      -3.804200     -7.819568      4.524588
  H      -2.285044     -8.292731      3.724588
  H      -6.425806     -6.605898      2.394919
  H      -5.736773     -7.401805      3.813850
  H      -4.305227     -6.101002      1.438600
  H      -4.211718     -7.813479      1.935547
  H      -1.138081     -4.212219      1.506110
  H      -2.821982     -4.496302      1.045722
  H      -1.069756     -6.085700      2.994545
  H      -1.799147     -6.696277      1.485800
  C       0.301940     -1.992940      2.335390
  N      -0.680595     -2.240184      3.387203
  C      -2.113004     -2.348127      3.077634
  C      -2.535382     -1.538376      1.837346
  C      -4.024083     -1.645901      1.610639
  C      -4.933311     -1.133197      2.548892
  C      -6.308219     -1.297294      2.378093
  C      -6.802549     -1.972482      1.258804
  C      -5.910064     -2.473822      0.309345
  C      -4.533321     -2.310352      0.487289
  C      -8.247355     -5.790067      6.139231
  N      -6.928939     -5.309506      5.702626
  C      -6.744598     -4.737924      4.313402
  C      -7.958943     -4.856595      3.387135
  C      -9.011086     -3.778906      3.559889
  C     -10.045782     -3.697475      2.614529
  C     -11.027560     -2.711347      2.700861
  C     -10.994861     -1.777663      3.740728
  C      -9.973556     -1.845957      4.687875
  C      -8.991955     -2.837470      4.597058
  C      -2.837617     -4.471391      9.274216
  N      -3.160814     -5.034987      7.953841
  C      -2.120843     -4.881937      6.892017
  C      -0.684941     -5.304453      7.289269
  C       0.082560     -4.249472      8.053139
  C       0.667917     -4.532864      9.293402
  C       1.391090     -3.559001      9.985460
  C       1.542245     -2.281015      9.443339
  C       0.975062     -1.989274      8.200166
  C       0.254977     -2.966281      7.511297
  H       0.321802     -2.726227      1.505076
  H       1.298543     -1.991037      2.798137
  H       0.149740     -0.997084      1.897541
  H      -0.425081     -3.072356      3.927841
  H      -2.663596     -1.929614      3.934837
  H      -1.997690     -1.887938      0.944351
  H      -2.238340     -0.491222      2.008368
  H      -4.558716     -0.609925      3.431313
  H      -7.001863     -0.898724      3.120673
  H      -7.878484     -2.099210      1.129429
  H      -6.285144     -2.988340     -0.577576
  H      -3.840250     -2.699292     -0.263121
  H      -8.161856     -6.137246      7.178034
  H      -8.981379     -4.976530      6.116703
  H      -8.635612     -6.624047      5.531296
  H      -6.253804     -6.071828      5.792753
  H      -6.555908     -3.662011      4.434608
  H      -7.576115     -4.776881      2.357255
  H      -8.429688     -5.849794      3.463744
  H     -10.074769     -4.417214      1.792258
  H     -11.819085     -2.668384      1.950674
  H     -11.759961     -1.003019      3.809057
  H      -9.936633     -1.122707      5.504582
  H      -8.200940     -2.860818      5.349739
  H      -2.561737     -3.413953      9.157784
  H      -2.007941     -4.980161      9.786137
  H      -3.733984     -4.530625      9.906986
  H      -3.387235     -6.030308      8.043413
  H      -2.080699     -3.798988      6.699993
  H      -0.136087     -5.505295      6.355869
  H      -0.700394     -6.250144      7.852954
  H       0.554394     -5.530887      9.724688
  H       1.837990     -3.800196     10.951503
  H       2.105297     -1.518173      9.983100
  H       1.099003     -0.997943      7.760762
  H      -0.169476     -2.723780      6.532913
  N      -4.422162     -3.245092      5.459430
  N      -5.095848     -3.519136      6.717841
  H      -5.355587     -2.641717      7.184504
  H      -5.982461     -4.130900      6.516257
  H      -4.422476     -4.136526      7.339499
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.355231522542
  N      -2.542524     -3.744968      3.009805
  C      -2.080231     -4.569706      1.886397
  C      -1.931905     -6.015785      2.340481
  N      -3.120940     -6.409389      3.134711
  C      -4.286893     -6.762178      2.296187
  C      -5.570523     -6.546991      3.084147
  N      -5.492836     -5.251976      3.754729
  Mo     -3.709745     -4.536853      4.356070
  N      -2.625719     -5.544776      5.686666
  C      -2.063384     -6.846512      5.326172
  C      -2.838104     -7.441977      4.158640
  H      -2.104480     -7.563348      6.166124
  H      -0.995117     -6.758199      5.051623
  H      -3.808562     -7.813256      4.516010
  H      -2.289095     -8.295262      3.721965
  H      -6.413950     -6.578371      2.375446
  H      -5.736627     -7.380393      3.797213
  H      -4.285988     -6.086070      1.429831
  H      -4.207838     -7.799650      1.925351
  H      -1.106581     -4.218798      1.512875
  H      -2.790007     -4.494321      1.042770
  H      -1.055806     -6.095466      2.998692
  H      -1.783215     -6.700275      1.486782
  C       0.299310     -1.976349      2.275565
  N      -0.660569     -2.215771      3.350463
  C      -2.096331     -2.343914      3.060628
  C      -2.543981     -1.547737      1.819417
  C      -4.035410     -1.665833      1.615177
  C      -4.934062     -1.148592      2.561217
  C      -6.310615     -1.312875      2.406810
  C      -6.817516     -1.993741      1.296652
  C      -5.935750     -2.502708      0.341465
  C      -4.557088     -2.338073      0.502538
  C      -8.233445     -5.733261      6.149256
  N      -6.908857     -5.287423      5.692818
  C      -6.732544     -4.715615      4.300026
  C      -7.950895     -4.840631      3.378998
  C      -9.012644     -3.772008      3.554325
  C     -10.065464     -3.719663      2.626858
  C     -11.057341     -2.743756      2.713171
  C     -11.018063     -1.791742      3.736049
  C      -9.980279     -1.832097      4.666575
  C      -8.988322     -2.813303      4.575501
  C      -2.836753     -4.497067      9.279360
  N      -3.162282     -5.047496      7.954372
  C      -2.119704     -4.889628      6.896173
  C      -0.685842     -5.311753      7.299926
  C       0.074227     -4.257463      8.071843
  C       0.648829     -4.542634      9.316678
  C       1.365198     -3.569514     10.016880
  C       1.519927     -2.290359      9.478607
  C       0.962867     -1.996517      8.231343
  C       0.249540     -2.972742      7.534445
  H       0.314222     -2.724524      1.458447
  H       1.304436     -1.952533      2.718771
  H       0.125277     -0.991329      1.821691
  H      -0.385249     -3.027665      3.905345
  H      -2.638646     -1.925040      3.922938
  H      -2.016755     -1.900264      0.921436
  H      -2.252112     -0.496873      1.975596
  H      -4.549128     -0.619078      3.435393
  H      -6.995652     -0.909056      3.154315
  H      -7.894850     -2.118952      1.178770
  H      -6.320895     -3.022428     -0.538068
  H      -3.872820     -2.730713     -0.254047
  H      -8.139478     -6.092048      7.183204
  H      -8.943065     -4.898069      6.145161
  H      -8.654706     -6.549590      5.539927
  H      -6.252182     -6.070197      5.767813
  H      -6.544316     -3.639552      4.418095
  H      -7.573345     -4.759445      2.347296
  H      -8.414786     -5.836590      3.458141
  H     -10.100398     -4.454516      1.818314
  H     -11.862225     -2.723463      1.976397
  H     -11.791373     -1.025364      3.804790
  H      -9.938668     -1.095183      5.470720
  H      -8.186012     -2.814872      5.315859
  H      -2.559316     -3.439095      9.172361
  H      -2.007224     -5.012429      9.785494
  H      -3.732183     -4.560815      9.912942
  H      -3.388750     -6.043666      8.033734
  H      -2.079643     -3.806165      6.707106
  H      -0.130317     -5.509956      6.370015
  H      -0.703527     -6.258558      7.861623
  H       0.532298     -5.541499      9.745152
  H       1.803808     -3.812278     10.986302
  H       2.077557     -1.528032     10.024656
  H       1.089341     -1.004173      7.794999
  H      -0.166966     -2.728298      6.553142
  N      -4.398438     -3.237302      5.460273
  N      -5.078615     -3.522853      6.713421
  H      -5.342232     -2.649519      7.185319
  H      -5.961957     -4.139417      6.499994
  H      -4.407944     -4.141303      7.334126
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.355770003726
  N      -2.519880     -3.739193      3.022839
  C      -2.054758     -4.563222      1.900150
  C      -1.917260     -6.011512      2.351262
  N      -3.113697     -6.399791      3.136819
  C      -4.277239     -6.740137      2.289413
  C      -5.565089     -6.520504      3.070144
  N      -5.485979     -5.228482      3.746929
  Mo     -3.699507     -4.527795      4.360880
  N      -2.627718     -5.548235      5.693610
  C      -2.071729     -6.851897      5.331326
  C      -2.844566     -7.438201      4.158266
  H      -2.120596     -7.571134      6.168894
  H      -1.001606     -6.769318      5.061804
  H      -3.819635     -7.803623      4.509108
  H      -2.299416     -8.294092      3.721773
  H      -6.403606     -6.544780      2.355264
  H      -5.740750     -7.356308      3.778278
  H      -4.266437     -6.059845      1.426361
  H      -4.203300     -7.776215      1.913558
  H      -1.076594     -4.216303      1.534566
  H      -2.758450     -4.481773      1.051666
  H      -1.045426     -6.098677      3.014212
  H      -1.767456     -6.694125      1.496242
  C       0.293278     -1.943737      2.248986
  N      -0.654623     -2.178960      3.336016
  C      -2.089402     -2.331189      3.058420
  C      -2.554181     -1.553848      1.811505
  C      -4.044570     -1.687167      1.613590
  C      -4.945403     -1.160075      2.551874
  C      -6.321231     -1.327924      2.397172
  C      -6.825328     -2.025526      1.295979
  C      -5.941173     -2.547172      0.350188
  C      -4.563186     -2.376523      0.510194
  C      -8.223333     -5.690529      6.162431
  N      -6.895174     -5.273355      5.688313
  C      -6.725331     -4.695694      4.294706
  C      -7.945355     -4.824888      3.375699
  C      -9.016234     -3.764574      3.551035
  C     -10.086625     -3.744579      2.642514
  C     -11.088033     -2.778322      2.725423
  C     -11.040900     -1.802759      3.725556
  C      -9.985559     -1.810272      4.636786
  C      -8.984330     -2.782465      4.549593
  C      -2.846592     -4.530937      9.293086
  N      -3.167306     -5.068604      7.962217
  C      -2.123001     -4.900792      6.906970
  C      -0.688223     -5.323556      7.307227
  C       0.074505     -4.270977      8.078844
  C       0.656230     -4.559976      9.319500
  C       1.375906     -3.588866     10.019059
  C       1.526905     -2.307786      9.484274
  C       0.962966     -2.010129      8.241044
  C       0.246513     -2.984502      7.544744
  H       0.313526     -2.705425      1.444590
  H       1.301511     -1.896040      2.682842
  H       0.098845     -0.970100      1.779092
  H      -0.360405     -2.970855      3.905437
  H      -2.631939     -1.911273      3.920254
  H      -2.027488     -1.912238      0.915385
  H      -2.272442     -0.497974      1.951006
  H      -4.562889     -0.616877      3.418712
  H      -7.007939     -0.914004      3.137433
  H      -7.902389     -2.154220      1.178040
  H      -6.323987     -3.080698     -0.522069
  H      -3.877202     -2.778445     -0.239957
  H      -8.119856     -6.066880      7.189141
  H      -8.909386     -4.836459      6.182294
  H      -8.676707     -6.486094      5.549183
  H      -6.254976     -6.072899      5.748843
  H      -6.539734     -3.619611      4.415229
  H      -7.569987     -4.740406      2.343434
  H      -8.402898     -5.823810      3.453091
  H     -10.128310     -4.498489      1.852036
  H     -11.906675     -2.784030      2.003717
  H     -11.821559     -1.043637      3.791563
  H      -9.937368     -1.054756      5.423092
  H      -8.168977     -2.757367      5.274821
  H      -2.570785     -3.471522      9.196782
  H      -2.017818     -5.049621      9.796876
  H      -3.743615     -4.601998      9.923559
  H      -3.394483     -6.065512      8.029811
  H      -2.084806     -3.816226      6.724172
  H      -0.134679     -5.519921      6.375553
  H      -0.704261     -6.271544      7.867008
  H       0.542812     -5.560415      9.745093
  H       1.819985     -3.834736     10.985191
  H       2.087129     -1.546953     10.029727
  H       1.086465     -1.016276      7.807312
  H      -0.175481     -2.737055      6.566604
  N      -4.380611     -3.228150      5.470349
  N      -5.065241     -3.519036      6.720393
  H      -5.329977     -2.647111      7.194079
  H      -5.947134     -4.138702      6.498795
  H      -4.399548     -4.139281      7.343962
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.356300568088
  N      -2.495888     -3.739079      3.030186
  C      -2.022807     -4.564422      1.911873
  C      -1.899886     -6.014396      2.362489
  N      -3.105957     -6.394386      3.137462
  C      -4.265573     -6.722336      2.279605
  C      -5.558315     -6.497344      3.050934
  N      -5.478649     -5.207545      3.732266
  Mo     -3.689809     -4.519801      4.360211
  N      -2.632387     -5.551759      5.697644
  C      -2.084020     -6.858784      5.337026
  C      -2.854219     -7.437084      4.158561
  H      -2.142337     -7.578701      6.173481
  H      -1.011775     -6.784062      5.073442
  H      -3.835127     -7.793837      4.501960
  H      -2.314011     -8.297495      3.724792
  H      -6.390637     -6.515660      2.328744
  H      -5.744525     -7.334451      3.754924
  H      -4.243044     -6.038520      1.419533
  H      -4.196653     -7.757266      1.899651
  H      -1.038083     -4.222567      1.559049
  H      -2.715524     -4.478029      1.054894
  H      -1.033865     -6.109974      3.031854
  H      -1.748451     -6.696574      1.507447
  C       0.292756     -1.923682      2.223670
  N      -0.644876     -2.153108      3.321532
  C      -2.077227     -2.325460      3.053663
  C      -2.553993     -1.561606      1.803089
  C      -4.044553     -1.695691      1.613375
  C      -4.940546     -1.148411      2.544394
  C      -6.317642     -1.305220      2.391246
  C      -6.827919     -2.014830      1.300409
  C      -5.948299     -2.558948      0.363297
  C      -4.569005     -2.396808      0.520243
  C      -8.209409     -5.635292      6.176788
  N      -6.878726     -5.252211      5.680619
  C      -6.717811     -4.676896      4.284311
  C      -7.940965     -4.817813      3.371652
  C      -9.026399     -3.772607      3.550569
  C     -10.121920     -3.799354      2.672648
  C     -11.139460     -2.850310      2.755844
  C     -11.083455     -1.844526      3.725144
  C     -10.002883     -1.804983      4.605352
  C      -8.985703     -2.760616      4.518525
  C      -2.852533     -4.546929      9.299819
  N      -3.172563     -5.077601      7.966441
  C      -2.127168     -4.907999      6.912482
  C      -0.693434     -5.334441      7.312115
  C       0.072164     -4.285872      8.086348
  C       0.655640     -4.581211      9.324732
  C       1.378958     -3.614716     10.026874
  C       1.531793     -2.331777      9.497046
  C       0.965956     -2.027743      8.256259
  C       0.245967     -2.997623      7.557267
  H       0.317172     -2.698568      1.432187
  H       1.303243     -1.855218      2.649144
  H       0.081080     -0.961269      1.738431
  H      -0.332301     -2.926702      3.907960
  H      -2.621343     -1.904372      3.914069
  H      -2.031755     -1.928830      0.907817
  H      -2.273695     -0.503540      1.927281
  H      -4.553343     -0.594821      3.402626
  H      -7.000393     -0.872502      3.124284
  H      -7.906212     -2.135135      1.183398
  H      -6.335729     -3.102080     -0.500959
  H      -3.886832     -2.814279     -0.224852
  H      -8.095743     -6.028941      7.195882
  H      -8.867600     -4.760687      6.221265
  H      -8.699040     -6.407854      5.562346
  H      -6.259136     -6.067442      5.725773
  H      -6.536575     -3.599943      4.403181
  H      -7.571505     -4.728239      2.337583
  H      -8.386276     -5.822377      3.448872
  H     -10.171375     -4.578077      1.907052
  H     -11.977978     -2.893275      2.058625
  H     -11.876614     -1.098479      3.791271
  H      -9.947039     -1.025363      5.367242
  H      -8.151076     -2.697331      5.219154
  H      -2.574185     -3.487783      9.207867
  H      -2.025822     -5.069512      9.802997
  H      -3.750810     -4.617999      9.928522
  H      -3.403164     -6.074132      8.027720
  H      -2.087232     -3.823113      6.731954
  H      -0.139779     -5.530208      6.380307
  H      -0.711879     -6.283587      7.869890
  H       0.540664     -5.583137      9.746372
  H       1.824339     -3.865670     10.991093
  H       2.094821     -1.574413     10.044421
  H       1.090594     -1.032306      7.826498
  H      -0.177620     -2.744953      6.581161
  N      -4.363295     -3.215681      5.470160
  N      -5.054762     -3.509484      6.716248
  H      -5.322682     -2.638367      7.189491
  H      -5.932052     -4.135689      6.485962
  H      -4.393033     -4.127776      7.344706
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.356824964047
  N      -2.472672     -3.734698      3.037196
  C      -1.992666     -4.562555      1.923716
  C      -1.884496     -6.013554      2.374243
  N      -3.100686     -6.385351      3.137589
  C      -4.255378     -6.700013      2.268375
  C      -5.552465     -6.469700      3.030059
  N      -5.470896     -5.182797      3.716478
  Mo     -3.679484     -4.508946      4.357586
  N      -2.637163     -5.552820      5.699393
  C      -2.099150     -6.864374      5.341608
  C      -2.867086     -7.433203      4.157198
  H      -2.168822     -7.584568      6.177015
  H      -1.024538     -6.800219      5.084745
  H      -3.854113     -7.780112      4.492915
  H      -2.333159     -8.298266      3.724978
  H      -6.378656     -6.481864      2.300820
  H      -5.749443     -7.308201      3.729520
  H      -4.220464     -6.011614      1.412381
  H      -4.190777     -7.733279      1.883235
  H      -1.001705     -4.226863      1.582532
  H      -2.674428     -4.471905      1.058621
  H      -1.025210     -6.117132      3.050984
  H      -1.730681     -6.695639      1.519585
  C       0.297500     -1.900217      2.206739
  N      -0.638327     -2.123191      3.307914
  C      -2.067291     -2.315029      3.048751
  C      -2.556136     -1.566209      1.794267
  C      -4.046483     -1.705578      1.612093
  C      -4.939644     -1.142118      2.535936
  C      -6.317429     -1.297418      2.386790
  C      -6.831304     -2.023015      1.308152
  C      -5.954316     -2.584471      0.378802
  C      -4.574469     -2.422781      0.530939
  C      -8.195790     -5.574625      6.188123
  N      -6.863110     -5.229398      5.670630
  C      -6.709415     -4.654999      4.273654
  C      -7.933902     -4.807429      3.366063
  C      -9.035780     -3.780625      3.549673
  C     -10.155591     -3.858752      2.706177
  C     -11.191505     -2.930003      2.790033
  C     -11.129820     -1.892860      3.725338
  C     -10.024900     -1.802061      4.570900
  C      -8.989253     -2.737767      4.483798
  C      -2.856458     -4.552550      9.302686
  N      -3.177184     -5.079270      7.968359
  C      -2.130416     -4.913251      6.915484
  C      -0.699109     -5.347627      7.315459
  C       0.071711     -4.305922      8.093698
  C       0.655226     -4.610118      9.329979
  C       1.384342     -3.650775     10.035842
  C       1.542857     -2.366024      9.512042
  C       0.976622     -2.053038      8.273692
  C       0.250906     -3.015926      7.570873
  H       0.331271     -2.688208      1.428861
  H       1.306490     -1.812475      2.632018
  H       0.074198     -0.948902      1.705229
  H      -0.310418     -2.879412      3.909767
  H      -2.615104     -1.892658      3.906364
  H      -2.036775     -1.940552      0.900071
  H      -2.279968     -0.505540      1.904764
  H      -4.550064     -0.575475      3.384603
  H      -6.997786     -0.849904      3.113174
  H      -7.910144     -2.142264      1.194263
  H      -6.344324     -3.140229     -0.476223
  H      -3.894652     -2.852792     -0.209124
  H      -8.074479     -5.989453      7.197940
  H      -8.821751     -4.678403      6.260435
  H      -8.725364     -6.318884      5.571965
  H      -6.264844     -6.059726      5.703376
  H      -6.533048     -3.577363      4.393445
  H      -7.569098     -4.709093      2.330935
  H      -8.364474     -5.818870      3.440155
  H     -10.210095     -4.663186      1.967984
  H     -12.049138     -3.013520      2.120262
  H     -11.937253     -1.162321      3.792061
  H      -9.963715     -0.997318      5.305804
  H      -8.135627     -2.631974      5.156057
  H      -2.572338     -3.494737      9.212149
  H      -2.033330     -5.079752      9.807079
  H      -3.756458     -4.618728      9.929461
  H      -3.416537     -6.073842      8.026269
  H      -2.084951     -3.828163      6.737327
  H      -0.145651     -5.543527      6.383613
  H      -0.723113     -6.298174      7.870623
  H       0.535580     -5.613535      9.746753
  H       1.829764     -3.908711     10.998205
  H       2.110412     -1.614144     10.062295
  H       1.105260     -1.055952      7.848942
  H      -0.173570     -2.756169      6.596999
  N      -4.344603     -3.200394      5.468091
  N      -5.041057     -3.491162      6.711448
  H      -5.308224     -2.619082      7.183211
  H      -5.917645     -4.120709      6.474779
  H      -4.385535     -4.111468      7.343695
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.357341732697
  N      -2.454417     -3.730531      3.046070
  C      -1.964485     -4.560792      1.938675
  C      -1.869565     -6.012336      2.389822
  N      -3.095803     -6.377781      3.140408
  C      -4.244283     -6.681140      2.259194
  C      -5.546270     -6.447116      3.010460
  N      -5.464333     -5.162929      3.701932
  Mo     -3.672651     -4.500090      4.356633
  N      -2.644812     -5.553594      5.703464
  C      -2.115448     -6.869376      5.349778
  C      -2.879369     -7.430134      4.158811
  H      -2.196576     -7.589521      6.184191
  H      -1.038516     -6.814613      5.100548
  H      -3.872155     -7.768254      4.486232
  H      -2.350374     -8.299088      3.728455
  H      -6.365853     -6.454081      2.273867
  H      -5.753164     -7.287108      3.705260
  H      -4.197259     -5.988140      1.407573
  H      -4.181957     -7.712629      1.869030
  H      -0.967542     -4.229844      1.610719
  H      -2.633817     -4.467805      1.064399
  H      -1.017935     -6.122064      3.075095
  H      -1.711380     -6.694580      1.536124
  C       0.299201     -1.881196      2.197855
  N      -0.634178     -2.098249      3.302279
  C      -2.060448     -2.306738      3.050573
  C      -2.555946     -1.567843      1.793043
  C      -4.046542     -1.705725      1.615168
  C      -4.935826     -1.122573      2.530360
  C      -6.314877     -1.270106      2.382670
  C      -6.833838     -2.007686      1.314852
  C      -5.960527     -2.589881      0.394587
  C      -4.579686     -2.435855      0.544958
  C      -8.183867     -5.511635      6.198217
  N      -6.850130     -5.208237      5.658955
  C      -6.703097     -4.636625      4.261033
  C      -7.926960     -4.802381      3.356926
  C      -9.047071     -3.796832      3.544362
  C     -10.190790     -3.933012      2.741334
  C     -11.246728     -3.027100      2.824979
  C     -11.181636     -1.955085      3.719776
  C     -10.052692     -1.806487      4.524630
  C      -8.996552     -2.719139      4.437551
  C      -2.857419     -4.538328      9.304114
  N      -3.181145     -5.068186      7.971903
  C      -2.133415     -4.915372      6.918422
  C      -0.706313     -5.363345      7.318825
  C       0.075285     -4.330478      8.098039
  C       0.658518     -4.643478      9.332310
  C       1.398794     -3.693247     10.038794
  C       1.568889     -2.408836      9.517715
  C       1.002776     -2.087122      8.281560
  C       0.265944     -3.041051      7.577993
  H       0.340208     -2.680725      1.432420
  H       1.306791     -1.777644      2.622823
  H       0.067298     -0.939355      1.682589
  H      -0.294603     -2.838446      3.917862
  H      -2.611576     -1.885068      3.906433
  H      -2.039257     -1.948140      0.899689
  H      -2.279408     -0.506440      1.895630
  H      -4.542532     -0.545263      3.370120
  H      -6.992031     -0.804982      3.101027
  H      -7.913435     -2.120090      1.201637
  H      -6.354257     -3.155403     -0.452285
  H      -3.902983     -2.880595     -0.189232
  H      -8.057606     -5.950279      7.197362
  H      -8.773257     -4.593615      6.300687
  H      -8.756090     -6.222433      5.580640
  H      -6.275717     -6.054890      5.679930
  H      -6.531846     -3.558008      4.380221
  H      -7.565471     -4.694017      2.321391
  H      -8.340265     -5.821439      3.427557
  H     -10.248515     -4.766012      2.035784
  H     -12.123147     -3.156169      2.187518
  H     -12.004842     -1.242389      3.786876
  H      -9.988050     -0.973923      5.227586
  H      -8.124582     -2.566300      5.076677
  H      -2.561327     -3.484161      9.208732
  H      -2.041393     -5.071663      9.813642
  H      -3.760160     -4.590465      9.928360
  H      -3.432937     -6.059335      8.033538
  H      -2.077245     -3.830937      6.738798
  H      -0.154791     -5.564158      6.386918
  H      -0.740291     -6.313877      7.873512
  H       0.529610     -5.646745      9.746672
  H       1.843918     -3.957981     10.999459
  H       2.145286     -1.664042     10.068423
  H       1.140238     -1.090184      7.859204
  H      -0.158764     -2.774677      6.605981
  N      -4.333735     -3.188572      5.466319
  N      -5.038257     -3.477156      6.704216
  H      -5.310365     -2.605440      7.173729
  H      -5.909966     -4.114948      6.458677
  H      -4.387171     -4.096148      7.341138
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.357836718269
  N      -2.437710     -3.723815      3.052140
  C      -1.939959     -4.556731      1.950162
  C      -1.857761     -6.008805      2.402082
  N      -3.093153     -6.367941      3.140898
  C      -4.236236     -6.658962      2.248826
  C      -5.542100     -6.421097      2.991323
  N      -5.458228     -5.140397      3.689247
  Mo     -3.665011     -4.489707      4.354255
  N      -2.650082     -5.552473      5.704487
  C      -2.131575     -6.873479      5.354433
  C      -2.892906     -7.425222      4.157379
  H      -2.225324     -7.593282      6.187778
  H      -1.052609     -6.829924      5.112312
  H      -3.891001     -7.754381      4.477658
  H      -2.369681     -8.297919      3.727653
  H      -6.355853     -6.421493      2.248318
  H      -5.758481     -7.263175      3.680760
  H      -4.177572     -5.960590      1.402440
  H      -4.176856     -7.688327      1.852691
  H      -0.937647     -4.230947      1.633916
  H      -2.598216     -4.461290      1.067835
  H      -1.013547     -6.123988      3.095494
  H      -1.695618     -6.691486      1.549455
  C       0.303952     -1.864239      2.191501
  N      -0.629546     -2.074628      3.296825
  C      -2.053730     -2.296924      3.050890
  C      -2.553605     -1.566960      1.789607
  C      -4.044000     -1.707586      1.613845
  C      -4.932380     -1.111604      2.521519
  C      -6.311796     -1.260472      2.376342
  C      -6.831840     -2.012039      1.319234
  C      -5.959274     -2.607140      0.406218
  C      -4.578414     -2.452199      0.554131
  C      -8.175650     -5.440719      6.206289
  N      -6.840979     -5.184740      5.646701
  C      -6.697489     -4.615049      4.248626
  C      -7.919686     -4.791807      3.345410
  C      -9.059963     -3.811188      3.540294
  C     -10.224708     -4.004279      2.780235
  C     -11.301045     -3.122967      2.867072
  C     -11.236338     -2.019869      3.723210
  C     -10.086813     -1.815297      4.485706
  C      -9.009605     -2.702669      4.394622
  C      -2.854253     -4.521483      9.301946
  N      -3.182216     -5.055219      7.972312
  C      -2.133607     -4.915941      6.918708
  C      -0.711048     -5.377313      7.320817
  C       0.079160     -4.354326      8.104112
  C       0.659286     -4.677737      9.337187
  C       1.408971     -3.737574     10.047139
  C       1.591646     -2.452916      9.530885
  C       1.028262     -2.120777      8.296233
  C       0.282005     -3.064740      7.589138
  H       0.352236     -2.673712      1.437126
  H       1.309398     -1.748239      2.618390
  H       0.067678     -0.930357      1.663906
  H      -0.282401     -2.800852      3.925243
  H      -2.607707     -1.875915      3.905114
  H      -2.037296     -1.950277      0.897299
  H      -2.278481     -0.504799      1.888152
  H      -4.538208     -0.523185      3.353143
  H      -6.988151     -0.784225      3.088145
  H      -7.911418     -2.125412      1.208071
  H      -6.353761     -3.184061     -0.432555
  H      -3.902414     -2.907201     -0.174425
  H      -8.049847     -5.906068      7.193380
  H      -8.722059     -4.500040      6.340299
  H      -8.792716     -6.111050      5.586642
  H      -6.292629     -6.048639      5.659296
  H      -6.530497     -3.535702      4.367951
  H      -7.560048     -4.667739      2.310732
  H      -8.313074     -5.819260      3.407884
  H     -10.282622     -4.862520      2.105629
  H     -12.193669     -3.296102      2.263441
  H     -12.075841     -1.326799      3.793909
  H     -10.022206     -0.958549      5.159002
  H      -8.123173     -2.506850      5.001161
  H      -2.547305     -3.470846      9.201557
  H      -2.044129     -5.060143      9.815454
  H      -3.758552     -4.560526      9.924948
  H      -3.445161     -6.043027      8.039133
  H      -2.066460     -3.832254      6.737891
  H      -0.159874     -5.580905      6.389350
  H      -0.755313     -6.328669      7.873334
  H       0.520279     -5.681334      9.747431
  H       1.851704     -4.010278     11.006678
  H       2.175598     -1.716039     10.084268
  H       1.175416     -1.123506      7.877939
  H      -0.140775     -2.790695      6.618448
  N      -4.320242     -3.176385      5.464907
  N      -5.031811     -3.461555      6.697372
  H      -5.307204     -2.590344      7.165741
  H      -5.900774     -4.105528      6.442705
  H      -4.385421     -4.082069      7.336397
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.358305955625
  N      -2.425013     -3.719199      3.057731
  C      -1.918037     -4.553630      1.961038
  C      -1.845959     -6.006399      2.413588
  N      -3.089175     -6.361125      3.141329
  C      -4.227311     -6.641494      2.239597
  C      -5.537284     -6.402040      2.974497
  N      -5.453559     -5.124985      3.679929
  Mo     -3.659675     -4.483712      4.353665
  N      -2.654482     -5.552773      5.706467
  C      -2.144633     -6.878107      5.359127
  C      -2.902671     -7.422361      4.156359
  H      -2.250101     -7.597595      6.191313
  H      -1.063911     -6.843501      5.123976
  H      -3.905050     -7.744815      4.469997
  H      -2.383231     -8.297773      3.727604
  H      -6.345377     -6.395987      2.225444
  H      -5.761412     -7.247091      3.657876
  H      -4.158854     -5.937688      1.398530
  H      -4.170068     -7.668604      1.837296
  H      -0.910989     -4.231162      1.656912
  H      -2.565478     -4.456326      1.070888
  H      -1.008678     -6.125078      3.114720
  H      -1.678843     -6.689315      1.562074
  C       0.305160     -1.850944      2.187419
  N      -0.627194     -2.055257      3.294392
  C      -2.050410     -2.290011      3.051995
  C      -2.553188     -1.565813      1.787601
  C      -4.043527     -1.707581      1.612675
  C      -4.931353     -1.100520      2.513490
  C      -6.311004     -1.246848      2.367684
  C      -6.831681     -2.007206      1.317485
  C      -5.959574     -2.613863      0.411463
  C      -4.578632     -2.461348      0.559839
  C      -8.168005     -5.377887      6.214603
  N      -6.834075     -5.167684      5.635362
  C      -6.694148     -4.600159      4.236356
  C      -7.915555     -4.786635      3.333754
  C      -9.070938     -3.825692      3.535428
  C     -10.257799     -4.071477      2.826422
  C     -11.348130     -3.207877      2.917459
  C     -11.275813     -2.070796      3.727307
  C     -10.104589     -1.814409      4.439589
  C      -9.013126     -2.683559      4.343759
  C      -2.851930     -4.508658      9.300479
  N      -3.182268     -5.045954      7.972798
  C      -2.133017     -4.916733      6.919163
  C      -0.713827     -5.388000      7.321862
  C       0.082663     -4.373169      8.109166
  C       0.660558     -4.705845      9.340832
  C       1.417280     -3.774131     10.054410
  C       1.609244     -2.488763      9.543332
  C       1.047792     -2.147321      8.310316
  C       0.294518     -3.082893      7.599549
  H       0.359962     -2.668423      1.442147
  H       1.309331     -1.723570      2.614218
  H       0.064241     -0.924225      1.649396
  H      -0.275110     -2.767451      3.934745
  H      -2.605911     -1.870494      3.905738
  H      -2.036908     -1.950503      0.896020
  H      -2.278434     -0.503484      1.884825
  H      -4.536217     -0.504485      3.339218
  H      -6.986897     -0.760739      3.073215
  H      -7.911367     -2.118407      1.205705
  H      -6.354610     -3.197899     -0.422096
  H      -3.902953     -2.924557     -0.163861
  H      -8.045269     -5.868921      7.189551
  H      -8.670839     -4.417489      6.377716
  H      -8.825393     -6.006674      5.593025
  H      -6.312597     -6.048921      5.640502
  H      -6.530997     -3.519880      4.353730
  H      -7.557589     -4.650517      2.299797
  H      -8.292456     -5.820492      3.390871
  H     -10.322145     -4.956811      2.188394
  H     -12.258071     -3.421835      2.354131
  H     -12.126427     -1.391828      3.801886
  H     -10.033928     -0.931153      5.077074
  H      -8.110510     -2.449349      4.911391
  H      -2.538084     -3.460430      9.196490
  H      -2.045805     -5.050498      9.816972
  H      -3.757345     -4.539278      9.922389
  H      -3.450599     -6.031960      8.044518
  H      -2.057765     -3.833912      6.736133
  H      -0.162793     -5.592666      6.390483
  H      -0.765521     -6.340511      7.871750
  H       0.513971     -5.710088      9.746783
  H       1.858281     -4.053892     11.012707
  H       2.198839     -1.758529     10.099513
  H       1.202109     -1.149362      7.896272
  H      -0.126887     -2.802048      6.630247
  N      -4.311324     -3.170599      5.465967
  N      -5.030497     -3.456534      6.692595
  H      -5.312629     -2.587083      7.160015
  H      -5.894781     -4.108495      6.428428
  H      -4.386476     -4.075700      7.334243
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.358783722103
  N      -2.414552     -3.713259      3.060596
  C      -1.898104     -4.548864      1.969542
  C      -1.835685     -6.001976      2.423115
  N      -3.086133     -6.352318      3.140097
  C      -4.219256     -6.621807      2.229059
  C      -5.533165     -6.381853      2.956595
  N      -5.449887     -5.109526      3.671091
  Mo     -3.655198     -4.476518      4.351897
  N      -2.658002     -5.550016      5.706838
  C      -2.157777     -6.880035      5.362377
  C      -2.912590     -7.416913      4.153946
  H      -2.276384     -7.598656      6.193551
  H      -1.075253     -6.855186      5.135019
  H      -3.918894     -7.733033      4.461345
  H      -2.396681     -8.294916      3.726236
  H      -6.335493     -6.368513      2.201520
  H      -5.764727     -7.230645      3.632862
  H      -4.141234     -5.911687      1.394222
  H      -4.163979     -7.646212      1.819600
  H      -0.886384     -4.229740      1.677880
  H      -2.534436     -4.449483      1.071551
  H      -1.005320     -6.123149      3.131946
  H      -1.663235     -6.685475      1.573084
  C       0.309894     -1.839565      2.192770
  N      -0.626302     -2.038071      3.296860
  C      -2.047004     -2.281977      3.052426
  C      -2.546829     -1.562424      1.783292
  C      -4.036280     -1.707564      1.603978
  C      -4.927786     -1.092388      2.495612
  C      -6.306678     -1.241646      2.346372
  C      -6.822781     -2.013826      1.302733
  C      -5.946935     -2.628344      0.405501
  C      -4.566785     -2.472550      0.557011
  C      -8.169107     -5.306968      6.215828
  N      -6.834446     -5.148293      5.622604
  C      -6.692129     -4.584481      4.223805
  C      -7.912660     -4.778154      3.320123
  C      -9.085090     -3.841362      3.535395
  C     -10.292639     -4.139264      2.883604
  C     -11.398071     -3.296218      2.986193
  C     -11.320798     -2.129044      3.751469
  C     -10.129677     -1.821995      4.408712
  C      -9.022996     -2.669900      4.300664
  C      -2.850000     -4.492653      9.297663
  N      -3.182388     -5.034582      7.972068
  C      -2.132194     -4.915100      6.918500
  C      -0.716697     -5.397013      7.321236
  C       0.086492     -4.391830      8.113867
  C       0.662336     -4.736036      9.343346
  C       1.426354     -3.814246     10.061980
  C       1.627704     -2.527415      9.558285
  C       1.068108     -2.174447      8.327635
  C       0.307576     -3.100160      7.611750
  H       0.372450     -2.662566      1.454065
  H       1.311538     -1.704539      2.623327
  H       0.068765     -0.917921      1.646057
  H      -0.274088     -2.739580      3.949278
  H      -2.606110     -1.863108      3.903903
  H      -2.026744     -1.947609      0.894335
  H      -2.273385     -0.499911      1.881536
  H      -4.535564     -0.487347      3.316186
  H      -6.985556     -0.748626      3.044163
  H      -7.901948     -2.127996      1.188862
  H      -6.338549     -3.221590     -0.423141
  H      -3.887975     -2.942148     -0.159629
  H      -8.058494     -5.822680      7.179364
  H      -8.622943     -4.326372      6.403475
  H      -8.864265     -5.889199      5.590298
  H      -6.343030     -6.046420      5.625145
  H      -6.531645     -3.503622      4.339901
  H      -7.556277     -4.623022      2.287981
  H      -8.270436     -5.819202      3.366350
  H     -10.361844     -5.048893      2.281276
  H     -12.324190     -3.550418      2.467747
  H     -12.183380     -1.466477      3.835567
  H     -10.055274     -0.915338      5.012008
  H      -8.105415     -2.399259      4.825799
  H      -2.530767     -3.446496      9.189548
  H      -2.046979     -5.036323      9.817000
  H      -3.755909     -4.515963      9.919165
  H      -3.454109     -6.019265      8.049558
  H      -2.048583     -3.833298      6.733210
  H      -0.165945     -5.601429      6.389465
  H      -0.775864     -6.351488      7.866985
  H       0.507978     -5.741511      9.743283
  H       1.865724     -4.102752     11.018425
  H       2.223127     -1.804950     10.118375
  H       1.229692     -1.175179      7.919563
  H      -0.112557     -2.810882      6.644410
  N      -4.302528     -3.163436      5.465567
  N      -5.028288     -3.448789      6.687086
  H      -5.316417     -2.580471      7.152730
  H      -5.888936     -4.107575      6.414308
  H      -4.385866     -4.066540      7.331005
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.359239393524
  N      -2.404781     -3.710809      3.059341
  C      -1.878630     -4.546614      1.973422
  C      -1.824059     -6.000199      2.427345
  N      -3.080383     -6.347279      3.134854
  C      -4.209613     -6.607070      2.216194
  C      -5.527334     -6.368429      2.938027
  N      -5.445949     -5.101153      3.662166
  Mo     -3.650690     -4.474210      4.348208
  N      -2.659274     -5.550253      5.704799
  C      -2.166388     -6.883738      5.361494
  C      -2.917624     -7.414375      4.147800
  H      -2.296695     -7.602034      6.191257
  H      -1.082307     -6.866242      5.141690
  H      -3.926982     -7.726203      4.449433
  H      -2.403550     -8.294195      3.721535
  H      -6.324592     -6.347786      2.177767
  H      -5.764479     -7.221697      3.606671
  H      -4.124201     -5.890864      1.387299
  H      -4.156213     -7.628733      1.799565
  H      -0.862802     -4.229755      1.693864
  H      -2.504577     -4.444922      1.068326
  H      -0.999618     -6.122752      3.142823
  H      -1.646188     -6.683994      1.578628
  C       0.314319     -1.833321      2.193802
  N      -0.624147     -2.025593      3.296441
  C      -2.043064     -2.277612      3.048613
  C      -2.542208     -1.561361      1.776582
  C      -4.031269     -1.708994      1.596552
  C      -4.924127     -1.086148      2.481554
  C      -6.302554     -1.235406      2.330656
  C      -6.816894     -2.016501      1.292642
  C      -5.939761     -2.639107      0.402363
  C      -4.559799     -2.482186      0.554793
  C      -8.168032     -5.243713      6.216598
  N      -6.833862     -5.136365      5.610015
  C      -6.689078     -4.575399      4.211039
  C      -7.910846     -4.773167      3.307593
  C      -9.093317     -3.852703      3.536876
  C     -10.323084     -4.197280      2.953603
  C     -11.437734     -3.368201      3.071624
  C     -11.347271     -2.168895      3.783710
  C     -10.133914     -1.815471      4.373744
  C      -9.018567     -2.649295      4.250721
  C      -2.852973     -4.489085      9.294305
  N      -3.183033     -5.034016      7.969227
  C      -2.131667     -4.916497      6.916373
  C      -0.717668     -5.401553      7.319162
  C       0.085055     -4.402216      8.119586
  C       0.658445     -4.755782      9.347585
  C       1.422259     -3.840002     10.074083
  C       1.625755     -2.549860      9.579912
  C       1.068480     -2.187440      8.350925
  C       0.308211     -3.107181      7.627151
  H       0.383354     -2.661011      1.460752
  H       1.314635     -1.690759      2.625133
  H       0.071229     -0.916935      1.638984
  H      -0.273121     -2.716287      3.960218
  H      -2.604510     -1.859373      3.898750
  H      -2.020328     -1.947283      0.889199
  H      -2.269790     -0.498604      1.874290
  H      -4.532411     -0.473844      3.296993
  H      -6.982629     -0.735252      3.022089
  H      -7.896036     -2.130772      1.177650
  H      -6.330267     -3.239066     -0.421954
  H      -3.879732     -2.957393     -0.156918
  H      -8.071815     -5.779957      7.170274
  H      -8.572279     -4.245020      6.423132
  H      -8.895460     -5.780169      5.587638
  H      -6.374933     -6.051627      5.609351
  H      -6.529684     -3.494215      4.325171
  H      -7.557234     -4.604629      2.276358
  H      -8.255980     -5.818685      3.346719
  H     -10.403894     -5.133158      2.394509
  H     -12.381618     -3.659152      2.607389
  H     -12.216997     -1.517323      3.879455
  H     -10.049328     -0.883196      4.935206
  H      -8.083101     -2.345033      4.722928
  H      -2.534743     -3.442828      9.184745
  H      -2.050278     -5.031177      9.815714
  H      -3.759699     -4.512454      9.914587
  H      -3.450784     -6.019684      8.049293
  H      -2.045627     -3.835177      6.729850
  H      -0.165076     -5.600892      6.387245
  H      -0.778627     -6.359223      7.859127
  H       0.501920     -5.763847      9.740062
  H       1.859700     -4.135659     11.029221
  H       2.220981     -1.832002     10.146099
  H       1.231588     -1.185355      7.950434
  H      -0.110448     -2.810719      6.661360
  N      -4.294956     -3.161972      5.463474
  N      -5.025854     -3.450516      6.681129
  H      -5.319123     -2.583574      7.145971
  H      -5.884362     -4.113109      6.400149
  H      -4.384170     -4.066904      7.326673
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.359654602064
  N      -2.401474     -3.707565      3.062906
  C      -1.866119     -4.543551      1.981973
  C      -1.816840     -5.997425      2.436217
  N      -3.077693     -6.342645      3.135589
  C      -4.203467     -6.594429      2.210697
  C      -5.524581     -6.358565      2.927846
  N      -5.445916     -5.096689      3.661649
  Mo     -3.650138     -4.472929      4.350462
  N      -2.660953     -5.549932      5.707667
  C      -2.174961     -6.886159      5.365086
  C      -2.923405     -7.411601      4.147422
  H      -2.314844     -7.604184      6.193635
  H      -1.089598     -6.875007      5.151646
  H      -3.935060     -7.720280      4.444380
  H      -2.410559     -8.292778      3.722394
  H      -6.317536     -6.331345      2.163256
  H      -5.766037     -7.216530      3.588815
  H      -4.112696     -5.872404      1.387421
  H      -4.150676     -7.613287      1.787110
  H      -0.847050     -4.228240      1.712599
  H      -2.482892     -4.440368      1.070793
  H      -0.997326     -6.120318      3.157294
  H      -1.633639     -6.681501      1.588847
  C       0.316808     -1.826157      2.207053
  N      -0.628993     -2.012862      3.303832
  C      -2.045100     -2.272058      3.048794
  C      -2.540105     -1.561013      1.772281
  C      -4.028380     -1.706898      1.587202
  C      -4.923157     -1.068388      2.458959
  C      -6.301203     -1.211051      2.300766
  C      -6.813389     -2.003292      1.269799
  C      -5.934350     -2.641863      0.392986
  C      -4.554407     -2.489686      0.551355
  C      -8.177646     -5.196094      6.217181
  N      -6.843139     -5.130510      5.603731
  C      -6.690582     -4.571196      4.205694
  C      -7.909222     -4.769478      3.295756
  C      -9.100814     -3.862745      3.531861
  C     -10.344168     -4.247679      3.006300
  C     -11.467948     -3.432113      3.134398
  C     -11.372828     -2.206546      3.799076
  C     -10.145516     -1.812763      4.332433
  C      -9.021622     -2.632869      4.199669
  C      -2.842203     -4.486760      9.298230
  N      -3.176395     -5.035208      7.975468
  C      -2.128761     -4.918653      6.918343
  C      -0.714720     -5.407161      7.314967
  C       0.090911     -4.413785      8.120004
  C       0.666660     -4.776429      9.344294
  C       1.432996     -3.866530     10.075502
  C       1.636733     -2.573227      9.589813
  C       1.077198     -2.201736      8.364560
  C       0.314402     -3.115650      7.636072
  H       0.394763     -2.658225      1.479773
  H       1.313944     -1.676486      2.643280
  H       0.073709     -0.914968      1.643542
  H      -0.281372     -2.694414      3.977992
  H      -2.611386     -1.852988      3.895407
  H      -2.014822     -1.951363      0.888842
  H      -2.267273     -0.498048      1.866104
  H      -4.532617     -0.446903      3.268052
  H      -6.982793     -0.696482      2.979903
  H      -7.892569     -2.112672      1.149632
  H      -6.323230     -3.249955     -0.426134
  H      -3.872500     -2.976353     -0.150718
  H      -8.095546     -5.742807      7.166073
  H      -8.543570     -4.183969      6.431244
  H      -8.926256     -5.699875      5.586758
  H      -6.412890     -6.059765      5.602443
  H      -6.532404     -3.490014      4.320830
  H      -7.552496     -4.587196      2.267778
  H      -8.244925     -5.818400      3.324307
  H     -10.429707     -5.205305      2.486082
  H     -12.422599     -3.754982      2.715499
  H     -12.249679     -1.565766      3.902537
  H     -10.057649     -0.859590      4.857132
  H      -8.075837     -2.300220      4.629800
  H      -2.525082     -3.440596      9.184615
  H      -2.037567     -5.027010      9.818467
  H      -3.746702     -4.508963      9.921711
  H      -3.441034     -6.021518      8.058673
  H      -2.041429     -3.837524      6.731715
  H      -0.164578     -5.600948      6.380306
  H      -0.774833     -6.368242      7.848976
  H       0.509662     -5.786974      9.730165
  H       1.872191     -4.169161     11.027646
  H       2.233890     -1.859833     10.159610
  H       1.240352     -1.197016      7.970727
  H      -0.106288     -2.812152      6.673340
  N      -4.291920     -3.162558      5.468321
  N      -5.026195     -3.456186      6.682940
  H      -5.327577     -2.590889      7.145633
  H      -5.879110     -4.125596      6.395967
  H      -4.382437     -4.067446      7.331742
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.360039807236
  N      -2.398995     -3.704810      3.063847
  C      -1.853734     -4.540247      1.987387
  C      -1.808507     -5.994719      2.440390
  N      -3.073440     -6.339645      3.131579
  C      -4.195993     -6.583539      2.200667
  C      -5.520317     -6.351783      2.913755
  N      -5.445010     -5.095688      3.657911
  Mo     -3.649333     -4.474542      4.349342
  N      -2.662532     -5.553445      5.706344
  C      -2.182067     -6.891736      5.363866
  C      -2.926854     -7.411444      4.141320
  H      -2.330985     -7.610446      6.190360
  H      -1.095417     -6.886085      5.157358
  H      -3.940647     -7.718055      4.432909
  H      -2.414488     -8.293248      3.716906
  H      -6.309304     -6.318263      2.145370
  H      -5.765120     -7.214976      3.566503
  H      -4.101005     -5.855412      1.383249
  H      -4.143095     -7.599287      1.769637
  H      -0.831905     -4.225493      1.728022
  H      -2.461403     -4.435717      1.070378
  H      -0.993618     -6.118224      3.166574
  H      -1.619748     -6.678206      1.593762
  C       0.318552     -1.821972      2.220089
  N      -0.633664     -2.002141      3.312094
  C      -2.046119     -2.267743      3.048381
  C      -2.535095     -1.562093      1.767395
  C      -4.022555     -1.704811      1.576368
  C      -4.918551     -1.046087      2.431591
  C      -6.296357     -1.182779      2.267251
  C      -6.807151     -1.991194      1.247845
  C      -5.926874     -2.649924      0.387551
  C      -4.546895     -2.501990      0.550624
  C      -8.179705     -5.151706      6.218675
  N      -6.847472     -5.128550      5.595529
  C      -6.690390     -4.570180      4.199176
  C      -7.906943     -4.767010      3.284583
  C      -9.103111     -3.870599      3.532301
  C     -10.361784     -4.292516      3.077562
  C     -11.490868     -3.486411      3.221654
  C     -11.384768     -2.233819      3.831510
  C     -10.140899     -1.802699      4.294048
  C      -9.012421     -2.613035      4.145401
  C      -2.844130     -4.493678      9.298152
  N      -3.175308     -5.045772      7.976304
  C      -2.129483     -4.924113      6.917338
  C      -0.713416     -5.409711      7.309067
  C       0.089518     -4.419195      8.120587
  C       0.668303     -4.788940      9.341356
  C       1.431840     -3.881684     10.078726
  C       1.629846     -2.583870      9.602783
  C       1.067593     -2.205295      8.380971
  C       0.307623     -3.116657      7.646301
  H       0.403611     -2.659481      1.499848
  H       1.312878     -1.665474      2.660193
  H       0.075213     -0.916557      1.647267
  H      -0.289992     -2.676036      3.996687
  H      -2.618465     -1.848227      3.890886
  H      -2.006077     -1.958200      0.888584
  H      -2.261434     -0.498865      1.855714
  H      -4.528698     -0.412056      3.231342
  H      -6.978811     -0.650005      2.931231
  H      -7.886280     -2.096291      1.123589
  H      -6.314633     -3.270323     -0.422834
  H      -3.863726     -3.004192     -0.139102
  H      -8.107494     -5.698985      7.167910
  H      -8.510628     -4.126924      6.430989
  H      -8.947767     -5.631911      5.593735
  H      -6.448502     -6.070951      5.590508
  H      -6.534122     -3.488790      4.317055
  H      -7.549317     -4.571056      2.259306
  H      -8.236748     -5.817987      3.302503
  H     -10.456264     -5.272165      2.601797
  H     -12.457906     -3.838610      2.858486
  H     -12.265565     -1.600577      3.947252
  H     -10.044641     -0.827491      4.775008
  H      -8.053279     -2.252919      4.520631
  H      -2.533192     -3.445886      9.182516
  H      -2.036560     -5.028336      9.819463
  H      -3.748611     -4.519998      9.921571
  H      -3.432661     -6.033941      8.060496
  H      -2.045614     -3.842419      6.732429
  H      -0.163723     -5.593963      6.372146
  H      -0.768388     -6.375128      7.835768
  H       0.515702     -5.803007      9.719708
  H       1.873343     -4.189866     11.028019
  H       2.224724     -1.872382     10.177336
  H       1.226220     -1.196938      7.994646
  H      -0.115471     -2.807313      6.686481
  N      -4.290094     -3.167915      5.471590
  N      -5.025286     -3.469654      6.684841
  H      -5.328165     -2.606503      7.150484
  H      -5.879038     -4.136376      6.392731
  H      -4.381100     -4.082608      7.331331
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.360404708626
  N      -2.399619     -3.699770      3.070460
  C      -1.844968     -4.536159      1.999141
  C      -1.803279     -5.990881      2.451529
  N      -3.072157     -6.335640      3.134759
  C      -4.191311     -6.573312      2.198426
  C      -5.518651     -6.344589      2.907025
  N      -5.446780     -5.093433      3.659783
  Mo     -3.651493     -4.473834      4.353332
  N      -2.666052     -5.554088      5.710484
  C      -2.191731     -6.894668      5.369226
  C      -2.933201     -7.409675      4.142749
  H      -2.348431     -7.613544      6.194272
  H      -1.103953     -6.894756      5.168716
  H      -3.949107     -7.713900      4.429284
  H      -2.421531     -8.292427      3.719386
  H      -6.303703     -6.305952      2.134889
  H      -5.767260     -7.211903      3.552749
  H      -4.092677     -5.840816      1.385334
  H      -4.137632     -7.586647      1.761822
  H      -0.820834     -4.222067      1.748338
  H      -2.444115     -4.431853      1.076694
  H      -0.992870     -6.115087      3.182586
  H      -1.609271     -6.674058      1.605831
  C       0.321636     -1.815627      2.242541
  N      -0.641662     -1.989258      3.325883
  C      -2.051212     -2.261199      3.051507
  C      -2.533780     -1.562701      1.765380
  C      -4.020391     -1.701586      1.567824
  C      -4.916910     -1.022509      2.406244
  C      -6.294653     -1.153209      2.236114
  C      -6.804777     -1.976979      1.228504
  C      -5.923845     -2.656321      0.385234
  C      -4.543885     -2.513399      0.553093
  C      -8.193373     -5.120699      6.213943
  N      -6.861043     -5.128368      5.589342
  C      -6.694851     -4.568813      4.195820
  C      -7.904685     -4.762816      3.270410
  C      -9.106300     -3.876135      3.523254
  C     -10.372388     -4.327301      3.121266
  C     -11.507390     -3.531046      3.276402
  C     -11.398855     -2.259327      3.844284
  C     -10.146418     -1.798641      4.253417
  C      -9.012668     -2.598982      4.093822
  C      -2.830925     -4.499241      9.305059
  N      -3.167939     -5.053620      7.985746
  C      -2.128581     -4.928072      6.920708
  C      -0.709814     -5.413506      7.302096
  C       0.095995     -4.426567      8.115313
  C       0.681344     -4.802189      9.331153
  C       1.447218     -3.897955     10.069777
  C       1.641183     -2.597247      9.600040
  C       1.072528     -2.212812      8.383068
  C       0.310155     -3.121223      7.647158
  H       0.417154     -2.659813      1.531569
  H       1.310697     -1.650985      2.691303
  H       0.080143     -0.917063      1.658316
  H      -0.302947     -2.655394      4.020188
  H      -2.631654     -1.840476      3.888186
  H      -2.000974     -1.965375      0.891602
  H      -2.259559     -0.499054      1.846529
  H      -4.527448     -0.376666      3.196828
  H      -6.977327     -0.602411      2.885012
  H      -7.883814     -2.077569      1.100229
  H      -6.310881     -3.289081     -0.415900
  H      -3.860027     -3.031663     -0.123872
  H      -8.128203     -5.656437      7.170281
  H      -8.505407     -4.087011      6.411598
  H      -8.970633     -5.595885      5.596730
  H      -6.487003     -6.080902      5.582132
  H      -6.542174     -3.487312      4.319692
  H      -7.541271     -4.552347      2.249985
  H      -8.230027     -5.815260      3.274653
  H     -10.468368     -5.322391      2.679099
  H     -12.480421     -3.906556      2.954959
  H     -12.283980     -1.633783      3.968553
  H     -10.048393     -0.807456      4.700227
  H      -8.046713     -2.216102      4.426138
  H      -2.523050     -3.450893      9.185851
  H      -2.019343     -5.031035      9.822990
  H      -3.731851     -4.526358      9.933550
  H      -3.422351     -6.042379      8.071386
  H      -2.047239     -3.845734      6.738665
  H      -0.165182     -5.590682      6.360754
  H      -0.759617     -6.382398      7.822911
  H       0.532166     -5.818522      9.704795
  H       1.893791     -4.210816     11.015162
  H       2.237849     -1.888030     10.175551
  H       1.227886     -1.202170      8.001411
  H      -0.118085     -2.806916      6.691232
  N      -4.292466     -3.171278      5.479991
  N      -5.028852     -3.484410      6.690675
  H      -5.340305     -2.624913      7.157458
  H      -5.876120     -4.154446      6.392605
  H      -4.381852     -4.093111      7.338549
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.360748930571
  N      -2.399830     -3.695541      3.075584
  C      -1.836378     -4.533298      2.009198
  C      -1.799305     -5.988319      2.460593
  N      -3.072465     -6.332343      3.136137
  C      -4.188489     -6.562572      2.194139
  C      -5.518363     -6.334719      2.898004
  N      -5.447710     -5.088637      3.659393
  Mo     -3.652382     -4.472582      4.355236
  N      -2.669421     -5.556892      5.711293
  C      -2.202305     -6.900412      5.372012
  C      -2.941599     -7.409837      4.141521
  H      -2.366676     -7.619214      6.195723
  H      -1.113625     -6.907639      5.176647
  H      -3.959853     -7.710414      4.423412
  H      -2.432218     -8.293778      3.717907
  H      -6.299394     -6.290150      2.122140
  H      -5.772386     -7.205509      3.536906
  H      -4.085044     -5.826100      1.385276
  H      -4.134959     -7.573589      1.752142
  H      -0.810142     -4.219894      1.766653
  H      -2.427142     -4.429677      1.081404
  H      -0.993310     -6.115064      3.196072
  H      -1.601351     -6.670834      1.615249
  C       0.325457     -1.813152      2.263542
  N      -0.647263     -1.979610      3.339961
  C      -2.053377     -2.256150      3.055803
  C      -2.526211     -1.562452      1.764167
  C      -4.011935     -1.696234      1.557677
  C      -4.909188     -1.000239      2.381033
  C      -6.286804     -1.125233      2.204138
  C      -6.795846     -1.959319      1.204639
  C      -5.913871     -2.655467      0.376206
  C      -4.534293     -2.518818      0.551033
  C      -8.198857     -5.088615      6.212141
  N      -6.869193     -5.126820      5.583338
  C      -6.697905     -4.564537      4.192983
  C      -7.902483     -4.756431      3.259632
  C      -9.111648     -3.882662      3.520254
  C     -10.382277     -4.367964      3.177168
  C     -11.525498     -3.585744      3.344801
  C     -11.419936     -2.294082      3.866011
  C     -10.162112     -1.798728      4.214619
  C      -9.020436     -2.584903      4.042433
  C      -2.825120     -4.500347      9.305245
  N      -3.163976     -5.059508      7.988757
  C      -2.128598     -4.932435      6.920532
  C      -0.707764     -5.417323      7.295262
  C       0.099321     -4.433845      8.111329
  C       0.688494     -4.814962      9.323582
  C       1.455696     -3.913729     10.064451
  C       1.647211     -2.610490      9.600677
  C       1.074608     -2.220520      8.387348
  C       0.310871     -3.125983      7.649142
  H       0.429043     -2.664662      1.562694
  H       1.309514     -1.641510      2.720517
  H       0.086737     -0.921093      1.668470
  H      -0.312763     -2.639191      4.042322
  H      -2.642418     -1.834652      3.886264
  H      -1.989026     -1.969777      0.895011
  H      -2.250231     -0.499018      1.841560
  H      -4.520692     -0.345853      3.165123
  H      -6.969656     -0.559838      2.840293
  H      -7.874608     -2.055254      1.071045
  H      -6.299677     -3.297024     -0.418492
  H      -3.849568     -3.050280     -0.114676
  H      -8.136712     -5.607701      7.178029
  H      -8.494895     -4.046968      6.391877
  H      -8.986285     -5.563734      5.607836
  H      -6.520382     -6.088468      5.570329
  H      -6.548713     -3.483355      4.324018
  H      -7.535722     -4.530001      2.243715
  H      -8.221203     -5.810690      3.249449
  H     -10.474939     -5.378972      2.772025
  H     -12.502118     -3.988166      3.070220
  H     -12.311165     -1.679410      4.000391
  H     -10.066367     -0.790685      4.622585
  H      -8.049973     -2.173107      4.322867
  H      -2.519295     -3.451850      9.181691
  H      -2.011435     -5.028634      9.823537
  H      -3.724874     -4.526444      9.935475
  H      -3.417066     -6.048235      8.077514
  H      -2.048944     -3.849591      6.740624
  H      -0.165957     -5.588271      6.351066
  H      -0.754352     -6.389184      7.810815
  H       0.541483     -5.833273      9.692670
  H       1.905294     -4.231011     11.006920
  H       2.244915     -1.903619     10.177976
  H       1.227901     -1.207854      8.010260
  H      -0.120564     -2.806881      6.696245
  N      -4.292114     -3.172595      5.486319
  N      -5.026165     -3.494300      6.697339
  H      -5.337172     -2.637817      7.169965
  H      -5.874231     -4.158544      6.395463
  H      -4.379087     -4.106663      7.340889
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.361037791867
  N      -2.401576     -3.690153      3.081559
  C      -1.830401     -4.528071      2.019084
  C      -1.796110     -5.983667      2.468746
  N      -3.072394     -6.328737      3.137151
  C      -4.185137     -6.553745      2.190191
  C      -5.517817     -6.326785      2.888777
  N      -5.449122     -5.085376      3.658095
  Mo     -3.655552     -4.471424      4.357545
  N      -2.673886     -5.558098      5.712721
  C      -2.212209     -6.903775      5.374933
  C      -2.948011     -7.408836      4.140462
  H      -2.383934     -7.622513      6.197282
  H      -1.122600     -6.916264      5.185111
  H      -3.968094     -7.707532      4.417624
  H      -2.439148     -8.293155      3.717019
  H      -6.294329     -6.276523      2.108738
  H      -5.777511     -7.200563      3.521333
  H      -4.077640     -5.814653      1.384232
  H      -4.131266     -7.563089      1.744303
  H      -0.802642     -4.214344      1.783842
  H      -2.414371     -4.424593      1.086878
  H      -0.993989     -6.112502      3.208079
  H      -1.593943     -6.664680      1.623133
  C       0.327556     -1.806450      2.289672
  N      -0.655714     -1.968540      3.357358
  C      -2.058049     -2.250153      3.061191
  C      -2.521105     -1.560687      1.764196
  C      -4.005556     -1.696809      1.549274
  C      -4.907376     -0.997266      2.364553
  C      -6.284004     -1.125651      2.182270
  C      -6.787334     -1.965707      1.185082
  C      -5.900618     -2.666328      0.365468
  C      -4.522180     -2.526986      0.546105
  C      -8.208520     -5.063654      6.202395
  N      -6.879320     -5.126608      5.574838
  C      -6.701940     -4.561739      4.187932
  C      -7.902484     -4.749747      3.246610
  C      -9.114464     -3.882191      3.514110
  C     -10.390764     -4.390804      3.231218
  C     -11.536022     -3.614831      3.414583
  C     -11.426098     -2.306289      3.890783
  C     -10.162104     -1.786905      4.176955
  C      -9.018648     -2.566756      3.989283
  C      -2.817402     -4.509818      9.309479
  N      -3.159254     -5.070694      7.994559
  C      -2.129843     -4.936811      6.921844
  C      -0.705244     -5.418420      7.286819
  C       0.102394     -4.436610      8.104164
  C       0.697617     -4.821405      9.312247
  C       1.464939     -3.921104     10.054164
  C       1.650529     -2.615136      9.595727
  C       1.071734     -2.221383      8.386550
  C       0.307885     -3.125898      7.647296
  H       0.442686     -2.663529      1.597548
  H       1.305558     -1.626168      2.756275
  H       0.090979     -0.920528      1.684807
  H      -0.326389     -2.622622      4.068202
  H      -2.655708     -1.828367      3.885384
  H      -1.977900     -1.968626      0.899118
  H      -2.247136     -0.496692      1.841033
  H      -4.523397     -0.338081      3.146820
  H      -6.970110     -0.556729      2.811868
  H      -7.865270     -2.063528      1.046469
  H      -6.281772     -3.313623     -0.426803
  H      -3.833706     -3.062327     -0.112587
  H      -8.148359     -5.554428      7.183347
  H      -8.499052     -4.015555      6.351751
  H      -8.998933     -5.552043      5.612966
  H      -6.552200     -6.095555      5.557296
  H      -6.554537     -3.481003      4.325176
  H      -7.532312     -4.512753      2.234308
  H      -8.219218     -5.804156      3.226929
  H     -10.485745     -5.415264      2.862024
  H     -12.517204     -4.035386      3.187562
  H     -12.318699     -1.696482      4.037639
  H     -10.063311     -0.764548      4.546828
  H      -8.042607     -2.134390      4.214544
  H      -2.516206     -3.460126      9.184491
  H      -1.999344     -5.034552      9.824493
  H      -3.714338     -4.539344      9.943551
  H      -3.407791     -6.060430      8.084586
  H      -2.054621     -3.853042      6.745801
  H      -0.167966     -5.582170      6.338652
  H      -0.745637     -6.393336      7.797135
  H       0.555544     -5.841820      9.677425
  H       1.919265     -4.241393     10.993344
  H       2.248331     -1.909085     10.173917
  H       1.220202     -1.206505      8.013501
  H      -0.128683     -2.803402      6.697902
  N      -4.297225     -3.175800      5.493251
  N      -5.028683     -3.512522      6.703657
  H      -5.345641     -2.661639      7.182541
  H      -5.872452     -4.175047      6.397907
  H      -4.378098     -4.124433      7.344567
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.361248860797
  N      -2.403632     -3.686471      3.089687
  C      -1.826496     -4.525664      2.031379
  C      -1.797226     -5.981517      2.480830
  N      -3.077204     -6.324846      3.143011
  C      -4.187420     -6.543634      2.191611
  C      -5.522404     -6.314013      2.885741
  N      -5.453385     -5.076473      3.661723
  Mo     -3.659667     -4.467266      4.363363
  N      -2.679332     -5.557790      5.717446
  C      -2.225348     -6.906499      5.381342
  C      -2.960230     -7.407095      4.144462
  H      -2.404411     -7.624014      6.203249
  H      -1.135265     -6.926016      5.195148
  H      -3.982409     -7.701648      4.418420
  H      -2.454190     -8.292911      3.720827
  H      -6.294788     -6.257213      2.102014
  H      -5.789005     -7.189574      3.512971
  H      -4.074551     -5.803234      1.387581
  H      -4.135410     -7.551962      1.743172
  H      -0.796933     -4.213043      1.802724
  H      -2.404258     -4.421871      1.095294
  H      -0.998877     -6.113259      3.223714
  H      -1.592485     -6.661954      1.635316
  C       0.331398     -1.804897      2.313716
  N      -0.661175     -1.960080      3.374083
  C      -2.060928     -2.245514      3.067557
  C      -2.511586     -1.561357      1.762883
  C      -3.994800     -1.692397      1.537010
  C      -4.898946     -0.976064      2.334765
  C      -6.274406     -1.094535      2.138757
  C      -6.774653     -1.943545      1.147751
  C      -5.885403     -2.661905      0.346366
  C      -4.507848     -2.530439      0.538752
  C      -8.213983     -5.041919      6.206379
  N      -6.888224     -5.125225      5.574130
  C      -6.708565     -4.554063      4.189068
  C      -7.904642     -4.741580      3.239269
  C      -9.126579     -3.887866      3.507682
  C     -10.400094     -4.423733      3.265423
  C     -11.553887     -3.662139      3.455593
  C     -11.455430     -2.340915      3.897955
  C     -10.194462     -1.793806      4.142191
  C      -9.042554     -2.559403      3.947746
  C      -2.794755     -4.519560      9.318868
  N      -3.149056     -5.078849      8.006134
  C      -2.128784     -4.939856      6.925766
  C      -0.700783     -5.420806      7.278657
  C       0.110136     -4.442846      8.097107
  C       0.712908     -4.834130      9.299335
  C       1.482962     -3.937112     10.042444
  C       1.663725     -2.628003      9.591171
  C       1.077261     -2.227699      8.387830
  C       0.310724     -3.128902      7.647345
  H       0.456922     -2.668460      1.631637
  H       1.303964     -1.615502      2.788058
  H       0.096804     -0.926071      1.697981
  H      -0.336809     -2.606148      4.092585
  H      -2.665712     -1.821203      3.885217
  H      -1.963525     -1.975279      0.903892
  H      -2.233975     -0.498161      1.836897
  H      -4.517702     -0.309115      3.111750
  H      -6.961437     -0.510059      2.752885
  H      -7.851860     -2.033986      0.998355
  H      -6.263671     -3.315899     -0.441740
  H      -3.817105     -3.078344     -0.107098
  H      -8.152326     -5.511736      7.197663
  H      -8.497953     -3.989405      6.335107
  H      -9.010185     -5.537662      5.631327
  H      -6.581294     -6.101467      5.547227
  H      -6.563873     -3.473306      4.331188
  H      -7.529837     -4.491028      2.231941
  H      -8.212630     -5.798203      3.208124
  H     -10.485534     -5.458407      2.923347
  H     -12.532666     -4.103636      3.260161
  H     -12.354685     -1.742440      4.050812
  H     -10.104809     -0.761342      4.485350
  H      -8.069577     -2.106555      4.140757
  H      -2.497376     -3.468897      9.192987
  H      -1.969540     -5.043368      9.823322
  H      -3.683597     -4.552803      9.963948
  H      -3.394399     -6.069227      8.097408
  H      -2.056233     -3.855368      6.752998
  H      -0.169400     -5.577690      6.325982
  H      -0.736496     -6.398946      7.783135
  H       0.574698     -5.857002      9.659055
  H       1.943141     -4.262519     10.977005
  H       2.263654     -1.924600     10.170374
  H       1.221717     -1.210212      8.020360
  H      -0.132173     -2.800963      6.702768
  N      -4.299690     -3.172932      5.502566
  N      -5.027062     -3.519590      6.714163
  H      -5.343029     -2.672367      7.200227
  H      -5.872036     -4.175136      6.405525
  H      -4.376109     -4.135340      7.350780
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.361386075232
  N      -2.406231     -3.683356      3.101889
  C      -1.823736     -4.522228      2.046192
  C      -1.798826     -5.979490      2.493698
  N      -3.082884     -6.322123      3.148464
  C      -4.188681     -6.532518      2.190321
  C      -5.526388     -6.300626      2.877518
  N      -5.457104     -5.067948      3.661873
  Mo     -3.663087     -4.466889      4.370780
  N      -2.685287     -5.564073      5.720942
  C      -2.240123     -6.915841      5.386467
  C      -2.974163     -7.408944      4.146035
  H      -2.427936     -7.632276      6.207396
  H      -1.149558     -6.943745      5.204530
  H      -3.998689     -7.698800      4.416263
  H      -2.471849     -8.295707      3.720032
  H      -6.292756     -6.236042      2.088601
  H      -5.801512     -7.178461      3.497853
  H      -4.068336     -5.788812      1.390512
  H      -4.137921     -7.538893      1.737392
  H      -0.792421     -4.210364      1.824265
  H      -2.395531     -4.416671      1.106815
  H      -1.004535     -6.114772      3.240226
  H      -1.590953     -6.658108      1.647421
  C       0.335284     -1.802252      2.352449
  N      -0.671152     -1.954167      3.400145
  C      -2.065172     -2.242299      3.081408
  C      -2.502640     -1.559875      1.770599
  C      -3.983839     -1.689771      1.530679
  C      -4.894934     -0.968722      2.316200
  C      -6.268499     -1.086003      2.106437
  C      -6.760108     -1.938423      1.114111
  C      -5.863754     -2.661138      0.324511
  C      -4.488070     -2.530475      0.530190
  C      -8.223398     -5.009990      6.199674
  N      -6.899951     -5.117995      5.567042
  C      -6.714597     -4.546874      4.185790
  C      -7.906412     -4.737808      3.231145
  C      -9.133532     -3.895434      3.505768
  C     -10.406345     -4.454504      3.319658
  C     -11.563360     -3.699844      3.517793
  C     -11.468314     -2.362864      3.911309
  C     -10.207705     -1.792422      4.097704
  C      -9.052723     -2.551209      3.895256
  C      -2.786905     -4.539538      9.325089
  N      -3.144270     -5.093584      8.011168
  C      -2.129862     -4.946481      6.926751
  C      -0.696612     -5.420872      7.268176
  C       0.116283     -4.442259      8.083767
  C       0.733105     -4.836503      9.277919
  C       1.505442     -3.939100     10.018179
  C       1.674515     -2.626669      9.572077
  C       1.074096     -2.223358      8.376646
  C       0.305335     -3.124940      7.638951
  H       0.473525     -2.669691      1.677773
  H       1.300275     -1.606256      2.839451
  H       0.106415     -0.927883      1.728260
  H      -0.351526     -2.596767      4.126101
  H      -2.679466     -1.817360      3.891471
  H      -1.946842     -1.974586      0.917078
  H      -2.224040     -0.497203      1.847874
  H      -4.520877     -0.298549      3.093903
  H      -6.960350     -0.497341      2.711210
  H      -7.835804     -2.028232      0.953714
  H      -6.234938     -3.317610     -0.464885
  H      -3.791667     -3.080926     -0.107288
  H      -8.166863     -5.464626      7.198435
  H      -8.494314     -3.952089      6.313002
  H      -9.027382     -5.503559      5.633447
  H      -6.610917     -6.098685      5.536392
  H      -6.573238     -3.465493      4.328951
  H      -7.529758     -4.476619      2.227155
  H      -8.205562     -5.796689      3.192718
  H     -10.488610     -5.501396      3.016059
  H     -12.542069     -4.158543      3.366609
  H     -12.370091     -1.769845      4.070581
  H     -10.120682     -0.747660      4.402097
  H      -8.079006     -2.082734      4.044335
  H      -2.498922     -3.485645      9.204485
  H      -1.954209     -5.059630      9.820895
  H      -3.671256     -4.584869      9.975644
  H      -3.385224     -6.085202      8.100076
  H      -2.063495     -3.861286      6.755862
  H      -0.171988     -5.571463      6.310699
  H      -0.724008     -6.401038      7.769218
  H       0.603986     -5.862023      9.633452
  H       1.976568     -4.266788     10.946467
  H       2.276263     -1.923037     10.149107
  H       1.209324     -1.203136      8.013262
  H      -0.148925     -2.794678      6.700642
  N      -4.299174     -3.176818      5.517804
  N      -5.025001     -3.532786      6.728196
  H      -5.343463     -2.689513      7.219565
  H      -5.867242     -4.187117      6.414319
  H      -4.373608     -4.150052      7.362577
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.361490599354
  N      -2.408908     -3.682026      3.109527
  C      -1.819452     -4.520553      2.057685
  C      -1.797188     -5.977711      2.504700
  N      -3.084384     -6.320718      3.152339
  C      -4.186293     -6.528697      2.189664
  C      -5.527026     -6.296109      2.871349
  N      -5.461162     -5.066407      3.661462
  Mo     -3.669709     -4.466606      4.375795
  N      -2.693182     -5.564509      5.726213
  C      -2.251912     -6.917958      5.393324
  C      -2.981523     -7.408341      4.149216
  H      -2.447861     -7.633416      6.213334
  H      -1.160403     -6.949669      5.217864
  H      -4.007685     -7.696884      4.414673
  H      -2.478698     -8.295483      3.724564
  H      -6.288379     -6.226719      2.078159
  H      -5.807303     -7.175821      3.486583
  H      -4.061995     -5.785325      1.390146
  H      -4.135716     -7.534970      1.736453
  H      -0.786670     -4.208750      1.842520
  H      -2.385351     -4.414451      1.114897
  H      -1.006939     -6.113021      3.255432
  H      -1.584325     -6.655557      1.659023
  C       0.335858     -1.801425      2.377984
  N      -0.678035     -1.947972      3.418736
  C      -2.070167     -2.240409      3.088697
  C      -2.498188     -1.559615      1.773835
  C      -3.977509     -1.688421      1.522677
  C      -4.894639     -0.962954      2.297217
  C      -6.266213     -1.077155      2.073810
  C      -6.749993     -1.930810      1.078432
  C      -5.847796     -2.659954      0.301820
  C      -4.473816     -2.531949      0.520758
  C      -8.226492     -4.998662      6.203418
  N      -6.907551     -5.124547      5.563767
  C      -6.721719     -4.547947      4.183949
  C      -7.911992     -4.735989      3.223501
  C      -9.139666     -3.895908      3.500334
  C     -10.414332     -4.463063      3.358024
  C     -11.568716     -3.706469      3.564783
  C     -11.468855     -2.359593      3.921503
  C     -10.206196     -1.780678      4.063334
  C      -9.054282     -2.541612      3.853041
  C      -2.767397     -4.575726      9.341628
  N      -3.139297     -5.113837      8.024520
  C      -2.134788     -4.951010      6.932668
  C      -0.695153     -5.416904      7.258490
  C       0.117480     -4.436547      8.072370
  C       0.750546     -4.833093      9.257256
  C       1.521711     -3.933328      9.995927
  C       1.673283     -2.616161      9.557617
  C       1.056585     -2.210335      8.371382
  C       0.289068     -3.114246      7.635334
  H       0.485615     -2.674299      1.712760
  H       1.296112     -1.594257      2.869833
  H       0.106588     -0.934948      1.743030
  H      -0.364970     -2.581908      4.154471
  H      -2.690051     -1.814587      3.894132
  H      -1.936414     -1.976385      0.925350
  H      -2.218765     -0.497342      1.852523
  H      -4.526676     -0.291053      3.076377
  H      -6.962362     -0.484392      2.669701
  H      -7.824045     -2.017485      0.906117
  H      -6.212794     -3.318420     -0.488802
  H      -3.772571     -3.085802     -0.108329
  H      -8.164828     -5.429251      7.212535
  H      -8.492901     -3.937264      6.293039
  H      -9.035138     -5.502445      5.653709
  H      -6.637516     -6.110598      5.522788
  H      -6.583400     -3.466398      4.330300
  H      -7.532191     -4.468153      2.222590
  H      -8.209137     -5.795083      3.180116
  H     -10.500542     -5.517593      3.083293
  H     -12.549307     -4.171186      3.448043
  H     -12.368764     -1.765191      4.086158
  H     -10.115714     -0.728023      4.338025
  H      -8.078028     -2.069604      3.968421
  H      -2.490236     -3.517675      9.232931
  H      -1.922540     -5.096338      9.815927
  H      -3.639508     -4.640041     10.006769
  H      -3.372650     -6.108039      8.105246
  H      -2.077806     -3.864602      6.767342
  H      -0.178767     -5.557758      6.294979
  H      -0.710444     -6.400328      7.753684
  H       0.635400     -5.862325      9.606837
  H       2.005589     -4.262900     10.916962
  H       2.273926     -1.910700     10.133574
  H       1.177816     -1.186231      8.014027
  H      -0.178746     -2.781699      6.704597
  N      -4.307398     -3.181160      5.527509
  N      -5.029401     -3.552722      6.737414
  H      -5.353151     -2.714822      7.234643
  H      -5.869201     -4.204570      6.418310
  H      -4.375515     -4.167894      7.370121
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.361540819869
  N      -2.409671     -3.679576      3.118464
  C      -1.815158     -4.518973      2.069972
  C      -1.797892     -5.976247      2.516624
  N      -3.089542     -6.316806      3.156679
  C      -4.187081     -6.518203      2.187668
  C      -5.530495     -6.282081      2.862537
  N      -5.464671     -5.055802      3.658375
  Mo     -3.673582     -4.463220      4.380768
  N      -2.700881     -5.566856      5.729253
  C      -2.267742     -6.923351      5.398751
  C      -2.995385     -7.407594      4.150832
  H      -2.472960     -7.637417      6.217792
  H      -1.175636     -6.962989      5.228906
  H      -4.023960     -7.691436      4.411978
  H      -2.495771     -8.296083      3.725283
  H      -6.286451     -6.206282      2.064722
  H      -5.818419     -7.163020      3.472429
  H      -4.055737     -5.773897      1.390163
  H      -4.138202     -7.523733      1.732642
  H      -0.780617     -4.208843      1.860963
  H      -2.375261     -4.411827      1.123935
  H      -1.012081     -6.113528      3.271619
  H      -1.581618     -6.653803      1.671561
  C       0.340346     -1.802389      2.403682
  N      -0.683085     -1.941894      3.435901
  C      -2.071422     -2.237576      3.097549
  C      -2.488909     -1.560773      1.777281
  C      -3.966242     -1.685657      1.515177
  C      -4.886758     -0.947346      2.273215
  C      -6.256649     -1.055856      2.036944
  C      -6.735685     -1.918295      1.046811
  C      -5.830063     -2.660924      0.287218
  C      -4.457587     -2.537134      0.517486
  C      -8.220682     -4.973457      6.211346
  N      -6.909835     -5.120481      5.559951
  C      -6.726557     -4.540531      4.181997
  C      -7.914829     -4.732545      3.218668
  C      -9.147890     -3.902239      3.497939
  C     -10.418270     -4.487999      3.402877
  C     -11.576368     -3.738682      3.615647
  C     -11.484342     -2.380691      3.929628
  C     -10.225738     -1.783088      4.023247
  C      -9.070330     -2.537013      3.807604
  C      -2.755089     -4.607437      9.351967
  N      -3.137403     -5.128182      8.030985
  C      -2.139012     -4.955709      6.935115
  C      -0.694793     -5.415434      7.249976
  C       0.118564     -4.434629      8.062675
  C       0.769071     -4.835856      9.236541
  C       1.541546     -3.935988      9.973646
  C       1.676912     -2.613869      9.544962
  C       1.042543     -2.203108      8.369859
  C       0.273740     -3.107161      7.635330
  H       0.499746     -2.681707      1.749277
  H       1.295017     -1.586422      2.902581
  H       0.114264     -0.943471      1.757461
  H      -0.374665     -2.567096      4.179794
  H      -2.698033     -1.809687      3.896754
  H      -1.922149     -1.982798      0.934699
  H      -2.206444     -0.499189      1.854574
  H      -4.522956     -0.268439      3.048269
  H      -6.954805     -0.451657      2.618858
  H      -7.808402     -2.001107      0.864463
  H      -6.191035     -3.326109     -0.499592
  H      -3.753506     -3.100833     -0.099545
  H      -8.154533     -5.395077      7.224052
  H      -8.472820     -3.907932      6.293718
  H      -9.041274     -5.471653      5.674628
  H      -6.658077     -6.111310      5.508968
  H      -6.593596     -3.458519      4.330717
  H      -7.534635     -4.456246      2.220251
  H      -8.203155     -5.793876      3.169668
  H     -10.498537     -5.551206      3.161730
  H     -12.553951     -4.217511      3.536778
  H     -12.387310     -1.791929      4.097780
  H     -10.141307     -0.721390      4.262787
  H      -8.096683     -2.051869      3.883087
  H      -2.484793     -3.546331      9.256712
  H      -1.902355     -5.130726      9.809206
  H      -3.619178     -4.687626     10.025578
  H      -3.371470     -6.122961      8.102054
  H      -2.088274     -3.868620      6.773376
  H      -0.185040     -5.549032      6.281906
  H      -0.701701     -6.401157      7.740702
  H       0.666842     -5.869039      9.578425
  H       2.039193     -4.269315     10.885953
  H       2.278494     -1.908331     10.119839
  H       1.150786     -1.174941      8.020084
  H      -0.208440     -2.770513      6.713531
  N      -4.308563     -3.181030      5.538314
  N      -5.028283     -3.561569      6.747624
  H      -5.354796     -2.727037      7.248787
  H      -5.865930     -4.212480      6.422440
  H      -4.374783     -4.176239      7.379358
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.361554262173
  N      -2.412233     -3.679704      3.120811
  C      -1.815669     -4.519978      2.074125
  C      -1.798664     -5.976654      2.522183
  N      -3.091545     -6.316879      3.159652
  C      -4.187269     -6.517672      2.188836
  C      -5.531773     -6.280743      2.860935
  N      -5.466642     -5.055422      3.658182
  Mo     -3.676144     -4.463544      4.383572
  N      -2.703142     -5.566947      5.731521
  C      -2.272816     -6.924760      5.402569
  C      -2.999433     -7.407941      4.153580
  H      -2.481856     -7.637949      6.221465
  H      -1.180425     -6.967207      5.235457
  H      -4.028518     -7.691030      4.413529
  H      -2.500080     -8.296701      3.728294
  H      -6.285706     -6.203140      2.061301
  H      -5.822123     -7.162030      3.469171
  H      -4.054107     -5.773802      1.391264
  H      -4.138330     -7.523395      1.734214
  H      -0.780851     -4.210033      1.866249
  H      -2.374291     -4.413801      1.127147
  H      -1.014615     -6.112243      3.279342
  H      -1.579936     -6.655148      1.678490
  C       0.341083     -1.805834      2.414421
  N      -0.686257     -1.942454      3.442768
  C      -2.073572     -2.238122      3.100530
  C      -2.487367     -1.559877      1.779830
  C      -3.964341     -1.681558      1.514255
  C      -4.885136     -0.941574      2.270313
  C      -6.254790     -1.047824      2.031448
  C      -6.733277     -1.909214      1.040122
  C      -5.827384     -2.652755      0.281773
  C      -4.455203     -2.531498      0.514943
  C      -8.225324     -4.962764      6.210662
  N      -6.915544     -5.119934      5.559248
  C      -6.729602     -4.541868      4.181881
  C      -7.916100     -4.737297      3.216008
  C      -9.149523     -3.906861      3.491945
  C     -10.419612     -4.495858      3.417211
  C     -11.576866     -3.745295      3.630948
  C     -11.484059     -2.383092      3.925387
  C     -10.225558     -1.782016      3.997779
  C      -9.071205     -2.537046      3.781188
  C      -2.744509     -4.627606      9.359739
  N      -3.134201     -5.136270      8.036176
  C      -2.139856     -4.957345      6.937462
  C      -0.692760     -5.412444      7.246140
  C       0.120259     -4.430376      8.057808
  C       0.781265     -4.833499      9.225167
  C       1.553899     -3.932895      9.961141
  C       1.679147     -2.608046      9.537811
  C       1.034437     -2.195273      8.369095
  C       0.265327     -3.100054      7.635758
  H       0.503673     -2.687244      1.763594
  H       1.293773     -1.587586      2.916126
  H       0.117219     -0.949292      1.764273
  H      -0.381767     -2.565252      4.190623
  H      -2.701982     -1.809766      3.898123
  H      -1.919354     -1.982303      0.938287
  H      -2.203098     -0.498906      1.858950
  H      -4.521811     -0.263214      3.046071
  H      -6.953107     -0.442365      2.611930
  H      -7.805767     -1.990047      0.855545
  H      -6.187909     -3.316712     -0.506282
  H      -3.750932     -3.095432     -0.101586
  H      -8.160407     -5.377696      7.226225
  H      -8.471751     -3.895251      6.285663
  H      -9.048706     -5.460334      5.677998
  H      -6.670694     -6.111917      5.509250
  H      -6.599897     -3.459323      4.330481
  H      -7.534115     -4.462335      2.217994
  H      -8.202694     -5.799156      3.169077
  H     -10.500867     -5.562383      3.191519
  H     -12.554407     -4.226607      3.568358
  H     -12.386447     -1.793562      4.093938
  H     -10.140768     -0.716674      4.220418
  H      -8.097337     -2.049324      3.836167
  H      -2.478167     -3.564752      9.273761
  H      -1.886963     -5.153191      9.805372
  H      -3.603350     -4.718140     10.038650
  H      -3.369343     -6.131288      8.100232
  H      -2.093699     -3.869825      6.777859
  H      -0.186969     -5.541941      6.275452
  H      -0.693839     -6.399221      7.734730
  H       0.687112     -5.868824      9.562895
  H       2.059640     -4.267739     10.868427
  H       2.280848     -1.901940     10.111869
  H       1.134762     -1.164944      8.023348
  H      -0.224802     -2.761649      6.718824
  N      -4.310291     -3.183117      5.543389
  N      -5.027834     -3.566082      6.753556
  H      -5.353895     -2.732310      7.256310
  H      -5.866920     -4.214571      6.426544
  H      -4.375098     -4.182001      7.383976
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.361561927822
  N      -2.411218     -3.678582      3.121424
  C      -1.814534     -4.519336      2.075096
  C      -1.797916     -5.975754      2.523728
  N      -3.091501     -6.315255      3.160088
  C      -4.186392     -6.516036      2.188315
  C      -5.531479     -6.278096      2.859037
  N      -5.466557     -5.052017      3.655015
  Mo     -3.676407     -4.461533      4.383500
  N      -2.704822     -5.565662      5.731874
  C      -2.275060     -6.923756      5.403488
  C      -3.000739     -7.406514      4.153868
  H      -2.485220     -7.636937      6.222123
  H      -1.182503     -6.966901      5.237592
  H      -4.030125     -7.689341      4.412923
  H      -2.501351     -8.295415      3.728903
  H      -6.284692     -6.200917      2.058703
  H      -5.822652     -7.158813      3.467725
  H      -4.052269     -5.772891      1.390234
  H      -4.137511     -7.522138      1.734519
  H      -0.779680     -4.209640      1.867201
  H      -2.373012     -4.413375      1.127947
  H      -1.014659     -6.110741      3.281829
  H      -1.578413     -6.654921      1.680792
  C       0.343155     -1.806233      2.414449
  N      -0.684616     -1.941073      3.442618
  C      -2.071836     -2.237011      3.100838
  C      -2.486186     -1.560038      1.779843
  C      -3.963187     -1.682293      1.515023
  C      -4.883641     -0.941051      2.270188
  C      -6.253499     -1.048514      2.032913
  C      -6.732445     -1.912313      1.043904
  C      -5.826870     -2.657050      0.286341
  C      -4.454580     -2.534780      0.518106
  C      -8.220871     -4.958129      6.212087
  N      -6.912410     -5.116451      5.558214
  C      -6.729002     -4.539210      4.180082
  C      -7.916837     -4.737216      3.216200
  C      -9.150592     -3.906650      3.490872
  C     -10.420065     -4.496982      3.416009
  C     -11.578268     -3.747838      3.629614
  C     -11.487082     -2.385652      3.924410
  C     -10.229257     -1.783030      3.996031
  C      -9.073933     -2.536547      3.779280
  C      -2.745563     -4.636525      9.362606
  N      -3.136906     -5.137552      8.036766
  C      -2.142073     -4.957345      6.938549
  C      -0.694920     -5.412360      7.247075
  C       0.119002     -4.429587      8.057028
  C       0.783314     -4.832859      9.222471
  C       1.557489     -3.932271      9.956787
  C       1.681180     -2.607205      9.533641
  C       1.033333     -2.194293      8.366734
  C       0.262576     -3.099075      7.635067
  H       0.505746     -2.688915      1.765371
  H       1.295700     -1.587181      2.916048
  H       0.119523     -0.950980      1.762543
  H      -0.380299     -2.562016      4.192109
  H      -2.700161     -1.808119      3.898257
  H      -1.918406     -1.983444      0.938581
  H      -2.202227     -0.498831      1.857067
  H      -4.519997     -0.260892      3.044226
  H      -6.951637     -0.442191      2.612759
  H      -7.805108     -1.994292      0.860797
  H      -6.187802     -3.323013     -0.499837
  H      -3.750665     -3.100139     -0.097555
  H      -8.154862     -5.376126      7.226297
  H      -8.464607     -3.890215      6.290293
  H      -9.046131     -5.452685      5.679643
  H      -6.667565     -6.108791      5.508259
  H      -6.600749     -3.456421      4.328195
  H      -7.536719     -4.465084      2.216756
  H      -8.203032     -5.799305      3.172342
  H     -10.500240     -5.563542      3.190064
  H     -12.555206     -4.230354      3.566911
  H     -12.390173     -1.797279      4.093236
  H     -10.145786     -0.717449      4.218075
  H      -8.100974     -2.046359      3.830480
  H      -2.478504     -3.573439      9.282199
  H      -1.888019     -5.165350      9.804480
  H      -3.603949     -4.730271     10.041667
  H      -3.376013     -6.131922      8.095537
  H      -2.096310     -3.869733      6.779549
  H      -0.190009     -5.543161      6.276088
  H      -0.695722     -6.398505      7.736894
  H       0.690442     -5.868337      9.560098
  H       2.065677     -4.267289     10.862642
  H       2.284115     -1.901087     10.106388
  H       1.132499     -1.163859      8.020969
  H      -0.229483     -2.760377      6.719263
  N      -4.310919     -3.181555      5.543526
  N      -5.029203     -3.564101      6.753412
  H      -5.357138     -2.730089      7.254514
  H      -5.866723     -4.215087      6.425431
  H      -4.376825     -4.177999      7.385541
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.361565444616
  N      -2.410879     -3.679163      3.117497
  C      -1.814810     -4.520091      2.071060
  C      -1.797183     -5.976190      2.520723
  N      -3.090381     -6.315738      3.157796
  C      -4.185686     -6.517429      2.186629
  C      -5.530683     -6.279332      2.857801
  N      -5.465622     -5.052487      3.652456
  Mo     -3.675279     -4.461962      4.381070
  N      -2.702709     -5.564863      5.729245
  C      -2.273084     -6.923176      5.401445
  C      -2.998786     -7.406536      4.152037
  H      -2.483478     -7.636127      6.220243
  H      -1.180492     -6.966526      5.235927
  H      -4.027927     -7.689918      4.411464
  H      -2.499015     -8.295357      3.727337
  H      -6.284372     -6.203103      2.057838
  H      -5.821220     -7.159651      3.467351
  H      -4.052142     -5.774795      1.387993
  H      -4.136720     -7.523814      1.733483
  H      -0.780329     -4.210128      1.861849
  H      -2.374292     -4.414763      1.124389
  H      -1.013772     -6.109708      3.278933
  H      -1.577403     -6.656227      1.678575
  C       0.345413     -1.808398      2.411569
  N      -0.683160     -1.942609      3.438878
  C      -2.070760     -2.237616      3.097297
  C      -2.485093     -1.560321      1.776510
  C      -3.962173     -1.682505      1.512064
  C      -4.882110     -0.940969      2.267520
  C      -6.252137     -1.048589      2.031324
  C      -6.731698     -1.912854      1.042990
  C      -5.826607     -2.657784      0.285014
  C      -4.454176     -2.535442      0.515828
  C      -8.218437     -4.958903      6.211439
  N      -6.909585     -5.116870      5.558024
  C      -6.727096     -4.540008      4.179414
  C      -7.917167     -4.737700      3.218075
  C      -9.149418     -3.905649      3.495292
  C     -10.419672     -4.494398      3.420804
  C     -11.576883     -3.744443      3.637114
  C     -11.483853     -2.382995      3.934628
  C     -10.225281     -1.781801      4.005118
  C      -9.070963     -2.535980      3.785435
  C      -2.750871     -4.641314      9.361129
  N      -3.139523     -5.139358      8.033478
  C      -2.142572     -4.957323      6.937381
  C      -0.695667     -5.410903      7.248675
  C       0.115792     -4.426943      8.059619
  C       0.779426     -4.829822      9.225607
  C       1.551605     -3.928571      9.961182
  C       1.673910     -2.603116      9.538841
  C       1.026611     -2.190544      8.371515
  C       0.257833     -3.096009      7.638558
  H       0.507645     -2.690932      1.762198
  H       1.297851     -1.590423      2.913819
  H       0.122909     -0.952736      1.759794
  H      -0.380149     -2.563506      4.188419
  H      -2.698599     -1.808746      3.895113
  H      -1.917490     -1.983825      0.935152
  H      -2.201144     -0.499099      1.853408
  H      -4.517899     -0.260449      3.040990
  H      -6.949950     -0.442012      2.611327
  H      -7.804543     -1.995060      0.860972
  H      -6.188069     -3.324071     -0.500651
  H      -3.750644     -3.101230     -0.099887
  H      -8.153634     -5.380830      7.224072
  H      -8.460321     -3.890789      6.293167
  H      -9.043974     -5.450312      5.676596
  H      -6.663865     -6.109323      5.510069
  H      -6.598810     -3.457241      4.327677
  H      -7.539625     -4.467661      2.217084
  H      -8.204773     -5.799501      3.176589
  H     -10.501417     -5.560439      3.192984
  H     -12.554356     -4.225887      3.574515
  H     -12.386074     -1.794105      4.106285
  H     -10.140522     -0.716735      4.229176
  H      -8.097647     -2.046146      3.834631
  H      -2.485065     -3.577696      9.283749
  H      -1.893358     -5.170241      9.803011
  H      -3.610423     -4.737896     10.038342
  H      -3.379629     -6.133649      8.089159
  H      -2.097829     -3.869551      6.779039
  H      -0.188937     -5.541875      6.278642
  H      -0.696275     -6.396699      7.739192
  H       0.687514     -5.865544      9.562748
  H       2.059284     -4.263348     10.867413
  H       2.275231     -1.896428     10.112581
  H       1.124587     -1.159786      8.026374
  H      -0.233551     -2.757278      6.722399
  N      -4.310037     -3.182642      5.541235
  N      -5.028257     -3.563948      6.751046
  H      -5.355207     -2.729541      7.252092
  H      -5.866412     -4.214395      6.422171
  H      -4.376722     -4.179091      7.382631
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.361567645143
  N      -2.411641     -3.679357      3.116613
  C      -1.815907     -4.520352      2.070132
  C      -1.797889     -5.976238      2.520211
  N      -3.090815     -6.315798      3.158022
  C      -4.186452     -6.518207      2.187396
  C      -5.531154     -6.279916      2.858945
  N      -5.465900     -5.052301      3.652181
  Mo     -3.675399     -4.461568      4.381158
  N      -2.702212     -5.564107      5.729182
  C      -2.272415     -6.922410      5.401524
  C      -2.998508     -7.406328      4.152491
  H      -2.482107     -7.635292      6.220567
  H      -1.179875     -6.965495      5.235478
  H      -4.027469     -7.689936      4.412400
  H      -2.498683     -8.295103      3.727755
  H      -6.285291     -6.204709      2.059272
  H      -5.821247     -7.159692      3.469493
  H      -4.053308     -5.776012      1.388310
  H      -4.137451     -7.524832      1.734817
  H      -0.781679     -4.210060      1.860232
  H      -2.375935     -4.415572      1.123724
  H      -1.014188     -6.109358      3.278189
  H      -1.578404     -6.656656      1.678300
  C       0.345065     -1.810629      2.409730
  N      -0.682306     -1.944308      3.438326
  C      -2.070332     -2.238277      3.097449
  C      -2.484894     -1.559553      1.777399
  C      -3.962312     -1.680699      1.513869
  C      -4.881140     -0.939346      2.270858
  C      -6.251493     -1.046209      2.036028
  C      -6.732462     -1.909292      1.047381
  C      -5.828457     -2.653987      0.287838
  C      -4.455750     -2.532520      0.517403
  C      -8.217693     -4.958823      6.212796
  N      -6.908631     -5.115177      5.559419
  C      -6.727234     -4.540105      4.179637
  C      -7.917629     -4.740064      3.219340
  C      -9.150132     -3.907494      3.494116
  C     -10.420208     -4.496250      3.415569
  C     -11.578125     -3.746548      3.628740
  C     -11.486035     -2.385240      3.927356
  C     -10.227705     -1.784152      4.002038
  C      -9.072592     -2.538068      3.785293
  C      -2.749245     -4.639438      9.360973
  N      -3.138816     -5.137514      8.033607
  C      -2.141888     -4.956691      6.937338
  C      -0.695526     -5.411470      7.249242
  C       0.116587     -4.427680      8.059700
  C       0.779476     -4.830578      9.226131
  C       1.552308     -3.929709      9.961486
  C       1.675948     -2.604566      9.538537
  C       1.029275     -2.191991      8.370870
  C       0.259863     -3.097085      7.638082
  H       0.505645     -2.693120      1.759924
  H       1.298243     -1.593708      2.911030
  H       0.122498     -0.954503      1.758583
  H      -0.379115     -2.565538      4.188111
  H      -2.697436     -1.809733      3.895967
  H      -1.918123     -1.982757      0.935322
  H      -2.200287     -0.498565      1.854844
  H      -4.515836     -0.259639      3.044532
  H      -6.948400     -0.439826      2.617331
  H      -7.805514     -1.990787      0.866323
  H      -6.191007     -3.319350     -0.498106
  H      -3.753115     -3.098108     -0.099514
  H      -8.152614     -5.381898      7.224944
  H      -8.460466     -3.891022      6.295850
  H      -9.042814     -5.450346      5.677419
  H      -6.661043     -6.106900      5.513271
  H      -6.599537     -3.457114      4.326711
  H      -7.540573     -4.472938      2.217374
  H      -8.205304     -5.802002      3.180778
  H     -10.501171     -5.562177      3.186926
  H     -12.555355     -4.228026      3.562701
  H     -12.388734     -1.796503      4.096998
  H     -10.143627     -0.719336      4.227543
  H      -8.099687     -2.047959      3.838745
  H      -2.482541     -3.576071      9.283045
  H      -1.892001     -5.168923      9.802733
  H      -3.608648     -4.734935     10.038521
  H      -3.380420     -6.131408      8.089423
  H      -2.096269     -3.868971      6.778679
  H      -0.188515     -5.543926      6.279561
  H      -0.697341     -6.396802      7.740703
  H       0.686437     -5.866027      9.563797
  H       2.059428     -4.264541     10.868012
  H       2.277753     -1.898148     10.112099
  H       1.128180     -1.161467      8.025290
  H      -0.230912     -2.758127      6.721674
  N      -4.310240     -3.181636      5.540558
  N      -5.028196     -3.560301      6.751026
  H      -5.354380     -2.724993      7.251046
  H      -5.866710     -4.211387      6.422998
  H      -4.377000     -4.175206      7.383075
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5661749-McsN/orca E -5868.361569209485
  N      -2.412219     -3.678843      3.116405
  C      -1.816746     -4.519811      2.069802
  C      -1.798512     -5.975731      2.519886
  N      -3.091317     -6.315429      3.157923
  C      -4.187194     -6.517657      2.187500
  C      -5.531733     -6.279115      2.859309
  N      -5.466319     -5.051291      3.652222
  Mo     -3.675431     -4.461299      4.381296
  N      -2.701626     -5.563956      5.728713
  C      -2.272298     -6.922363      5.401067
  C      -2.998743     -7.406100      4.152173
  H      -2.481981     -7.635123      6.220219
  H      -1.179778     -6.965732      5.234827
  H      -4.027652     -7.689733      4.412277
  H      -2.499051     -8.294798      3.727120
  H      -6.286044     -6.204118      2.059743
  H      -5.821798     -7.158729      3.470120
  H      -4.054099     -5.775484      1.388377
  H      -4.138409     -7.524278      1.734892
  H      -0.782639     -4.209388      1.859531
  H      -2.377114     -4.415169      1.123580
  H      -1.014699     -6.108867      3.277750
  H      -1.579140     -6.656135      1.677933
  C       0.345518     -1.810704      2.412001
  N      -0.682976     -1.943850      3.439559
  C      -2.070776     -2.237796      3.097579
  C      -2.484458     -1.558973      1.777255
  C      -3.961632     -1.680868      1.512425
  C      -4.881593     -0.940735      2.269259
  C      -6.251659     -1.048188      2.033017
  C      -6.731216     -1.910585      1.043087
  C      -5.826072     -2.654157      0.283819
  C      -4.453650     -2.532071      0.514766
  C      -8.216992     -4.959681      6.213845
  N      -6.908001     -5.115077      5.560086
  C      -6.727547     -4.539777      4.180089
  C      -7.918299     -4.740074      3.220322
  C      -9.150569     -3.907232      3.495261
  C     -10.420831     -4.495837      3.418084
  C     -11.578454     -3.745697      3.631143
  C     -11.485896     -2.383988      3.928013
  C     -10.227408     -1.783190      4.001650
  C      -9.072536     -2.537632      3.785195
  C      -2.749608     -4.641583      9.361015
  N      -3.138680     -5.139303      8.033395
  C      -2.141773     -4.957197      6.937346
  C      -0.695244     -5.411606      7.249080
  C       0.116621     -4.427495      8.059418
  C       0.779658     -4.830082      9.225889
  C       1.552124     -3.928888      9.961235
  C       1.675258     -2.603709      9.538231
  C       1.028469     -2.191471      8.370520
  C       0.259423     -3.096893      7.637735
  H       0.507048     -2.693524      1.762881
  H       1.298052     -1.593292      2.914313
  H       0.123462     -0.954967      1.760164
  H      -0.380340     -2.564648      4.189994
  H      -2.698385     -1.809361      3.895740
  H      -1.916803     -1.981651      0.935509
  H      -2.200401     -0.497874      1.855178
  H      -4.517433     -0.261560      3.043931
  H      -6.949403     -0.442807      2.614350
  H      -7.804021     -1.992433      0.860773
  H      -6.187487     -3.319006     -0.503078
  H      -3.750096     -3.096682     -0.101991
  H      -8.151017     -5.381650      7.226410
  H      -8.461130     -3.892137      6.296059
  H      -9.041693     -5.452776      5.679276
  H      -6.659920     -6.106787      5.514190
  H      -6.600183     -3.456775      4.327318
  H      -7.541692     -4.473584      2.218048
  H      -8.206206     -5.801999      3.182487
  H     -10.502045     -5.562039      3.190813
  H     -12.555809     -4.227050      3.566073
  H     -12.388349     -1.794788      4.097349
  H     -10.142954     -0.718157      4.225983
  H      -8.099552     -2.047742      3.838672
  H      -2.483914     -3.577910      9.283593
  H      -1.891830     -5.170411      9.802507
  H      -3.608825     -4.738212     10.038615
  H      -3.379857     -6.133322      8.088689
  H      -2.096611     -3.869355      6.779430
  H      -0.188170     -5.544138      6.279439
  H      -0.696802     -6.396887      7.740654
  H       0.687031     -5.865551      9.563602
  H       2.059348     -4.263505     10.867782
  H       2.276784     -1.897034     10.111768
  H       1.126940     -1.160923      8.024884
  H      -0.231496     -2.758039      6.721376
  N      -4.310163     -3.181880      5.541299
  N      -5.027529     -3.560570      6.751914
  H      -5.353067     -2.725353      7.252494
  H      -5.866353     -4.211332      6.423807
  H      -4.376548     -4.176290      7.383509
