129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6507.445122551761
  N      -2.566413     -3.625404      2.603618
  C      -1.607397     -4.662167      2.300145
  C      -1.912328     -5.990912      3.036837
  N      -3.331201     -6.125350      3.386828
  C      -4.127177     -6.363334      2.177379
  C      -5.595506     -5.990211      2.386134
  N      -5.768879     -4.598967      2.814471
  Mo     -4.101153     -4.123837      4.032984
  N      -3.782024     -5.115336      5.820868
  C      -3.969259     -6.544007      5.769372
  C      -3.536920     -7.175740      4.400578
  H      -5.039720     -6.748928      5.915526
  H      -3.453099     -7.052526      6.587228
  H      -4.320235     -7.859198      4.067925
  H      -2.626810     -7.767604      4.522859
  H      -6.126648     -6.181569      1.442263
  H      -6.000004     -6.681951      3.142619
  H      -3.722631     -5.712221      1.408566
  H      -4.056690     -7.405462      1.840974
  H      -0.583723     -4.348021      2.596639
  H      -1.567938     -4.851081      1.221962
  H      -1.336258     -5.996376      3.961682
  H      -1.578199     -6.833605      2.418310
  C      -0.879371      2.644788      2.244562
  C      -2.284884      2.793934      1.669337
  C      -3.378589      2.544181      2.704141
  O      -3.394915      1.162970      3.212651
  C      -4.034367      0.252057      2.456676
  O      -4.609328      0.540513      1.417415
  N      -4.092999     -0.992039      3.033230
  C      -4.230244     -2.115296      2.125240
  C      -2.921561     -2.684645      1.534161
  C      -3.280056     -3.302080      0.136388
  C      -2.146193     -3.288007     -0.892901
  C      -1.779681     -1.847616     -1.262029
  C      -1.958780     -0.912028     -0.058677
  C      -1.782693     -1.654286      1.267198
  C      -8.721201     -2.043074     11.454767
  C      -8.868817     -2.491378     10.001245
  C      -7.558810     -3.075504      9.480132
  O      -7.783174     -3.631505      8.140543
  C      -6.861579     -3.638121      7.215070
  O      -5.705690     -3.201951      7.302048
  N      -7.362505     -4.149531      6.054418
  C      -6.618946     -4.763623      4.986509
  C      -7.033233     -4.394805      3.548158
  C      -8.245981     -5.246395      3.086761
  C      -8.855677     -4.703849      1.796069
  C      -9.574914     -3.377846      2.065416
  C      -8.982886     -2.688572      3.299028
  C      -7.467832     -2.898923      3.425313
  C      -2.568296      3.516302      7.050282
  C      -3.344222      2.259101      6.661062
  C      -2.419482      1.187387      6.085877
  O      -3.171018     -0.010597      5.760834
  C      -2.388546     -1.061211      5.219154
  O      -1.487294     -0.855001      4.373117
  N      -2.732730     -2.204159      5.772408
  C      -2.133944     -3.469362      5.454168
  C      -2.532523     -4.606730      6.431611
  C      -2.802785     -4.099818      7.880667
  C      -1.503587     -3.821936      8.635653
  C      -0.741133     -5.119784      8.936322
  C      -1.127074     -6.208751      7.935121
  C      -1.343488     -5.615148      6.538658
  H      -0.701111      3.396291      3.007343
  H      -0.143650      2.765714      1.456644
  H      -0.751572      1.654381      2.694944
  H      -2.436284      2.102604      0.836998
  H      -2.425984      3.810441      1.302139
  H      -4.368512      2.739273      2.283320
  H      -3.219696      3.134651      3.606892
  H      -3.291463     -1.250768      3.596582
  H      -4.982694     -1.862946      1.349181
  H      -4.524323     -3.018659      2.697988
  H      -3.675945     -4.312048      0.275165
  H      -4.104037     -2.713150     -0.277452
  H      -2.475042     -3.825899     -1.781307
  H      -1.272107     -3.803127     -0.494232
  H      -0.745784     -1.818156     -1.599881
  H      -2.412863     -1.496266     -2.074482
  H      -2.957269     -0.461065     -0.056601
  H      -1.235174     -0.098665     -0.103580
  H      -0.833197     -2.197420      1.263515
  H      -1.706452     -0.940759      2.100436
  H      -7.948864     -1.284870     11.546507
  H      -8.464987     -2.885978     12.087902
  H      -9.663201     -1.625848     11.793674
  H      -9.160160     -1.651435      9.368080
  H      -9.636093     -3.261406      9.926308
  H      -7.224860     -3.907348     10.107180
  H      -6.753848     -2.335216      9.408951
  H      -8.314065     -4.456514      6.181127
  H      -6.707588     -5.855756      5.104043
  H      -5.559727     -4.415084      5.017785
  H      -7.961441     -6.287640      2.955938
  H      -8.993472     -5.219346      3.881091
  H      -9.551527     -5.431118      1.384076
  H      -8.046248     -4.558110      1.075863
  H      -9.476554     -2.724912      1.199760
  H     -10.634984     -3.550016      2.239497
  H      -9.453881     -3.055296      4.212463
  H      -9.169009     -1.613518      3.255111
  H      -7.141021     -2.326125      4.299196
  H      -6.978024     -2.458204      2.540852
  H      -3.261276      4.255224      7.439102
  H      -2.056738      3.930314      6.187614
  H      -1.835734      3.282790      7.816238
  H      -3.850684      1.831850      7.530506
  H      -4.108809      2.479610      5.910483
  H      -1.649351      0.900942      6.813208
  H      -1.923609      1.525677      5.170587
  H      -3.774194     -2.409556      5.457375
  H      -1.031015     -3.350775      5.325692
  H      -2.513275     -3.908141      4.490873
  H      -3.416877     -3.191904      7.844010
  H      -3.395336     -4.853086      8.404716
  H      -0.908572     -3.141963      8.012490
  H      -1.732986     -3.289762      9.558147
  H      -0.974126     -5.460954      9.942783
  H       0.328474     -4.925153      8.884586
  H      -2.037691     -6.713424      8.258909
  H      -0.334871     -6.953926      7.876902
  H      -1.475647     -6.432290      5.831675
  H      -0.427604     -5.088637      6.250769
  N      -4.289705     -2.277898      5.078860
  H      -4.582640     -2.401562      6.046980
  H      -4.974762     -1.653369      4.655750
  H      -3.416381     -1.754066      5.114424
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6507.669196436498
  N      -2.571455     -3.614694      2.606866
  C      -1.604916     -4.645867      2.304938
  C      -1.902940     -5.974500      3.042570
  N      -3.323364     -6.117280      3.390562
  C      -4.116293     -6.362691      2.178533
  C      -5.585739     -6.001085      2.385885
  N      -5.767382     -4.610214      2.814088
  Mo     -4.104851     -4.118123      4.036707
  N      -3.780644     -5.112789      5.826254
  C      -3.964678     -6.542382      5.771663
  C      -3.527600     -7.169899      4.403796
  H      -5.035037     -6.751509      5.916181
  H      -3.447648     -7.051410      6.590301
  H      -4.308073     -7.856093      4.067006
  H      -2.614310     -7.758750      4.526414
  H      -6.114788     -6.197346      1.440484
  H      -5.986153     -6.697760      3.141553
  H      -3.714306     -5.709475      1.408477
  H      -4.037026     -7.405916      1.843377
  H      -0.582849     -4.325899      2.601278
  H      -1.563994     -4.836516      1.226071
  H      -1.328845     -5.975907      3.969308
  H      -1.562278     -6.817552      2.426243
  C      -0.955265      2.698323      2.206666
  C      -2.361724      2.833096      1.628387
  C      -3.454674      2.569805      2.659641
  O      -3.453562      1.189550      3.163678
  C      -4.080202      0.268658      2.408124
  O      -4.662422      0.542395      1.367234
  N      -4.119015     -0.972397      2.998088
  C      -4.244531     -2.113476      2.111439
  C      -2.929973     -2.681252      1.529210
  C      -3.280981     -3.311170      0.134887
  C      -2.142877     -3.297650     -0.890107
  C      -1.781833     -1.856920     -1.267902
  C      -1.970952     -0.913248     -0.071125
  C      -1.796368     -1.646537      1.260585
  C      -8.757819     -2.020391     11.437158
  C      -8.905674     -2.484632      9.988123
  C      -7.593034     -3.061934      9.469116
  O      -7.817849     -3.631684      8.137195
  C      -6.888991     -3.634196      7.211050
  O      -5.740021     -3.182280      7.307016
  N      -7.379779     -4.158123      6.049893
  C      -6.625163     -4.771374      4.986100
  C      -7.035093     -4.409651      3.544865
  C      -8.241942     -5.266796      3.080327
  C      -8.847618     -4.727290      1.785965
  C      -9.571543     -3.401191      2.050334
  C      -8.986522     -2.707321      3.285893
  C      -7.471260     -2.914791      3.417668
  C      -2.430406      3.516889      7.098265
  C      -3.232032      2.276593      6.705820
  C      -2.326925      1.185301      6.140916
  O      -3.103716      0.004957      5.813992
  C      -2.336537     -1.054759      5.273953
  O      -1.428607     -0.860238      4.433910
  N      -2.698656     -2.209308      5.819660
  C      -2.119484     -3.473220      5.477404
  C      -2.527436     -4.614989      6.443712
  C      -2.797360     -4.115881      7.894740
  C      -1.497413     -3.851540      8.654469
  C      -0.743671     -5.157494      8.947018
  C      -1.134436     -6.237200      7.936057
  C      -1.344221     -5.631760      6.543482
  H      -0.786119      3.451339      2.972640
  H      -0.217228      2.828814      1.420039
  H      -0.817218      1.708156      2.655739
  H      -2.503504      2.140996      0.793895
  H      -2.513832      3.849504      1.260932
  H      -4.446614      2.754888      2.237531
  H      -3.305197      3.159236      3.566675
  H      -3.311319     -1.206316      3.563031
  H      -4.995124     -1.878200      1.331010
  H      -4.532543     -3.015062      2.689888
  H      -3.671658     -4.323049      0.279221
  H      -4.107707     -2.729925     -0.286692
  H      -2.464984     -3.844582     -1.777189
  H      -1.266707     -3.806125     -0.484406
  H      -0.745290     -1.824357     -1.602434
  H      -2.413421     -1.514539     -2.087474
  H      -2.972249     -0.467351     -0.077238
  H      -1.251293     -0.094713     -0.119150
  H      -0.843219     -2.185345      1.263725
  H      -1.726937     -0.928616      2.090289
  H      -7.990891     -1.253359     11.519713
  H      -8.491652     -2.855621     12.079368
  H      -9.703408     -1.607280     11.776487
  H      -9.206568     -1.652684      9.347065
  H      -9.667977     -3.262338      9.922552
  H      -7.249131     -3.885167     10.103534
  H      -6.794901     -2.314667      9.388202
  H      -8.330597     -4.474932      6.172216
  H      -6.704525     -5.863776      5.106858
  H      -5.569730     -4.416083      5.022972
  H      -7.952860     -6.308482      2.952267
  H      -8.994139     -5.241811      3.872300
  H      -9.540320     -5.458022      1.370753
  H      -8.034893     -4.580786      1.068178
  H      -9.470902     -2.748721      1.182781
  H     -10.633770     -3.575520      2.218979
  H      -9.461597     -3.073806      4.198835
  H      -9.176060     -1.631861      3.239557
  H      -7.146510     -2.339617      4.291820
  H      -6.978748     -2.476765      2.533866
  H      -3.109214      4.274615      7.480378
  H      -1.901759      3.917897      6.237479
  H      -1.707782      3.268987      7.871561
  H      -3.756775      1.863379      7.572475
  H      -3.983440      2.514312      5.945177
  H      -1.566379      0.882932      6.873093
  H      -1.818055      1.511697      5.227740
  H      -3.737316     -2.423533      5.511608
  H      -1.017179     -3.366154      5.348078
  H      -2.505462     -3.904831      4.504756
  H      -3.405809     -3.204334      7.862925
  H      -3.396623     -4.869730      8.412534
  H      -0.895156     -3.171148      8.037685
  H      -1.724322     -3.323424      9.581472
  H      -0.981045     -5.505126      9.951940
  H       0.329011     -4.970178      8.899757
  H      -2.049967     -6.738885      8.254704
  H      -0.346903     -6.989064      7.874282
  H      -1.480231     -6.442913      5.828910
  H      -0.423608     -5.108848      6.260627
  N      -4.320356     -2.272991      5.082927
  H      -4.645630     -2.395839      6.050702
  H      -4.982585     -1.640078      4.633113
  H      -3.386685     -1.746931      5.151548
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6507.820121648772
  N      -2.582016     -3.605458      2.603341
  C      -1.607601     -4.630386      2.299190
  C      -1.895190     -5.958355      3.038032
  N      -3.316484     -6.111010      3.388129
  C      -4.109543     -6.366410      2.174825
  C      -5.579063     -6.019711      2.385672
  N      -5.768162     -4.629057      2.815011
  Mo     -4.109387     -4.113968      4.038811
  N      -3.772782     -5.111126      5.829993
  C      -3.953432     -6.542550      5.771396
  C      -3.515097     -7.165548      4.403428
  H      -5.023296     -6.757364      5.916938
  H      -3.433085     -7.052712      6.589724
  H      -4.293131     -7.855602      4.064113
  H      -2.596836     -7.750439      4.523119
  H      -6.108697     -6.222191      1.439723
  H      -5.972008     -6.723670      3.140984
  H      -3.712792     -5.710943      1.401450
  H      -4.019634     -7.411406      1.841314
  H      -0.585986     -4.304660      2.591496
  H      -1.569151     -4.823025      1.219039
  H      -1.320985     -5.955608      3.965661
  H      -1.548615     -6.802499      2.423500
  C      -0.994969      2.720298      2.192057
  C      -2.401815      2.862670      1.613690
  C      -3.495569      2.591752      2.640454
  O      -3.490181      1.209237      3.127421
  C      -4.115267      0.291465      2.364076
  O      -4.704870      0.561792      1.324873
  N      -4.138637     -0.949143      2.961741
  C      -4.261976     -2.108203      2.095410
  C      -2.944268     -2.677716      1.518478
  C      -3.290443     -3.318467      0.127545
  C      -2.148623     -3.306004     -0.893897
  C      -1.789837     -1.864654     -1.278652
  C      -1.986451     -0.913617     -0.086869
  C      -1.814298     -1.640880      1.249502
  C      -8.792523     -1.990118     11.421126
  C      -8.945336     -2.476933      9.979211
  C      -7.631793     -3.046784      9.459234
  O      -7.862146     -3.635174      8.139430
  C      -6.923026     -3.631250      7.211418
  O      -5.784610     -3.158080      7.322241
  N      -7.401140     -4.171276      6.050309
  C      -6.633253     -4.783224      4.989979
  C      -7.038653     -4.430304      3.545300
  C      -8.239912     -5.291932      3.078363
  C      -8.840772     -4.754114      1.780276
  C      -9.566690     -3.425510      2.039624
  C      -8.987205     -2.727150      3.277144
  C      -7.472097     -2.935407      3.413382
  C      -2.335438      3.529046      7.130447
  C      -3.147240      2.294139      6.740307
  C      -2.249274      1.194885      6.185806
  O      -3.041396      0.024711      5.863686
  C      -2.286929     -1.039031      5.327375
  O      -1.376836     -0.855764      4.493589
  N      -2.667031     -2.208591      5.866344
  C      -2.102934     -3.472862      5.498818
  C      -2.516668     -4.620814      6.454401
  C      -2.787724     -4.131819      7.907467
  C      -1.487795     -3.877182      8.672432
  C      -0.737931     -5.189281      8.955105
  C      -1.129601     -6.260029      7.932669
  C      -1.335251     -5.642226      6.544660
  H      -0.823961      3.467172      2.967632
  H      -0.252877      2.857300      1.406631
  H      -0.857868      1.725144      2.632130
  H      -2.543724      2.177754      0.771547
  H      -2.553154      3.883977      1.252702
  H      -4.488313      2.782464      2.220239
  H      -3.345953      3.171626      3.556071
  H      -3.322055     -1.158764      3.525807
  H      -5.012356     -1.886822      1.314952
  H      -4.547036     -3.008038      2.677759
  H      -3.677473     -4.332016      0.276503
  H      -4.119800     -2.743394     -0.300969
  H      -2.465160     -3.860883     -1.780761
  H      -1.270580     -3.810625     -0.482687
  H      -0.750002     -1.830710     -1.610834
  H      -2.419176     -1.528935     -2.105876
  H      -2.989796     -0.470491     -0.100881
  H      -1.269094     -0.090397     -0.137894
  H      -0.858289     -2.177808      1.258034
  H      -1.749291     -0.920714      2.077345
  H      -8.031802     -1.211885     11.488426
  H      -8.511634     -2.814493     12.075704
  H      -9.741428     -1.581013     11.764399
  H      -9.260229     -1.655957      9.327914
  H      -9.702460     -3.263793      9.929148
  H      -7.273189     -3.858101     10.103101
  H      -6.842530     -2.291096      9.362377
  H      -8.350671     -4.501802      6.167395
  H      -6.699512     -5.875831      5.115083
  H      -5.583194     -4.419977      5.033493
  H      -7.947354     -6.335130      2.953310
  H      -8.997505     -5.268547      3.868444
  H      -9.531980     -5.487523      1.361023
  H      -8.024261     -4.608686      1.064285
  H      -9.462463     -2.773567      1.169269
  H     -10.632480     -3.599658      2.201949
  H      -9.467765     -3.092296      4.190150
  H      -9.178888     -1.650456      3.228290
  H      -7.145623     -2.358309      4.287166
  H      -6.976197     -2.503268      2.529423
  H      -3.008242      4.298643      7.506562
  H      -1.797399      3.922269      6.268329
  H      -1.616084      3.278956      7.909874
  H      -3.681995      1.890675      7.607372
  H      -3.892196      2.537205      5.972294
  H      -1.492056      0.887951      6.921400
  H      -1.735210      1.514276      5.271554
  H      -3.725543     -2.432446      5.554342
  H      -1.003239     -3.374683      5.365991
  H      -2.493065     -3.899177      4.516190
  H      -3.394041     -3.219149      7.881596
  H      -3.391336     -4.889500      8.418213
  H      -0.879567     -3.193747      8.063217
  H      -1.713428     -3.354397      9.605196
  H      -0.978415     -5.545818      9.958824
  H       0.338122     -5.006117      8.913108
  H      -2.048790     -6.762400      8.246241
  H      -0.344437     -7.017195      7.866804
  H      -1.472123     -6.447152      5.821174
  H      -0.411220     -5.119703      6.266729
  N      -4.360509     -2.265814      5.086479
  H      -4.722695     -2.385647      6.052929
  H      -5.004435     -1.628636      4.610536
  H      -3.370956     -1.731122      5.181648
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6507.930188646251
  N      -2.593691     -3.598588      2.598213
  C      -1.612210     -4.617820      2.290659
  C      -1.889463     -5.944845      3.030490
  N      -3.311291     -6.106692      3.383447
  C      -4.105195     -6.372233      2.169389
  C      -5.574259     -6.040195      2.385428
  N      -5.769008     -4.649955      2.816520
  Mo     -4.113692     -4.111214      4.040348
  N      -3.763567     -5.110503      5.833028
  C      -3.942205     -6.543801      5.769760
  C      -3.503915     -7.162657      4.401663
  H      -5.011564     -6.763820      5.916700
  H      -3.418794     -7.055753      6.587390
  H      -4.279841     -7.856209      4.060134
  H      -2.580736     -7.743711      4.517423
  H      -6.105568     -6.248537      1.439559
  H      -5.959471     -6.751697      3.140148
  H      -3.713772     -5.715045      1.392395
  H      -4.004476     -7.418884      1.837830
  H      -0.590521     -4.287322      2.577721
  H      -1.577652     -4.812353      1.209301
  H      -1.315016     -5.938750      3.958950
  H      -1.537818     -6.790430      2.417867
  C      -1.028857      2.738148      2.183708
  C      -2.436012      2.888676      1.605635
  C      -3.530749      2.610914      2.627926
  O      -3.521397      1.226494      3.098218
  C      -4.146054      0.313473      2.325821
  O      -4.742284      0.582469      1.289621
  N      -4.154817     -0.927110      2.929180
  C      -4.277949     -2.101298      2.080203
  C      -2.958158     -2.674306      1.507283
  C      -3.300504     -3.323128      0.118951
  C      -2.155047     -3.311874     -0.898948
  C      -1.795587     -1.869966     -1.287898
  C      -1.997820     -0.913294     -0.099508
  C      -1.829720     -1.637313      1.240113
  C      -8.812781     -1.957120     11.406407
  C      -8.975878     -2.467636      9.973127
  C      -7.664403     -3.032879      9.447924
  O      -7.905310     -3.640267      8.141821
  C      -6.956732     -3.630183      7.210648
  O      -5.829270     -3.137104      7.335819
  N      -7.423871     -4.185211      6.051533
  C      -6.642884     -4.795702      4.994783
  C      -7.042414     -4.451172      3.546529
  C      -8.238510     -5.315712      3.076450
  C      -8.833235     -4.778442      1.774604
  C      -9.559315     -3.446422      2.028971
  C      -8.985257     -2.744491      3.268828
  C      -7.470838     -2.955559      3.410008
  C      -2.259950      3.543286      7.153079
  C      -3.076040      2.309322      6.767295
  C      -2.180552      1.205346      6.224549
  O      -2.983574      0.041623      5.909375
  C      -2.240351     -1.024003      5.378072
  O      -1.329141     -0.852409      4.550362
  N      -2.638635     -2.207020      5.911654
  C      -2.086770     -3.471839      5.520397
  C      -2.505797     -4.626486      6.465455
  C      -2.780903     -4.149055      7.920095
  C      -1.482575     -3.902211      8.692063
  C      -0.734524     -5.219137      8.965032
  C      -1.123817     -6.280979      7.930263
  C      -1.324813     -5.650910      6.546946
  H      -0.855372      3.478582      2.968728
  H      -0.282604      2.881251      1.399743
  H      -0.892802      1.738160      2.614760
  H      -2.578392      2.210955      0.756029
  H      -2.585995      3.914580      1.250339
  H      -4.524148      2.807779      2.209507
  H      -3.381069      3.182204      3.551127
  H      -3.329978     -1.112318      3.493514
  H      -5.028508     -1.890769      1.300884
  H      -4.562940     -2.999355      2.664118
  H      -3.685644     -4.337836      0.270851
  H      -4.131566     -2.752461     -0.315679
  H      -2.466707     -3.872559     -1.786524
  H      -1.276058     -3.815115     -0.483593
  H      -0.752520     -1.836119     -1.617732
  H      -2.421554     -1.538323     -2.122349
  H      -3.002256     -0.470912     -0.121082
  H      -1.281443     -0.086619     -0.152363
  H      -0.872048     -2.174334      1.253065
  H      -1.767294     -0.916637      2.067537
  H      -8.057054     -1.169247     11.455129
  H      -8.516194     -2.769823     12.073036
  H      -9.762691     -1.549907     11.757036
  H      -9.305582     -1.657921      9.312313
  H      -9.729531     -3.261658      9.941882
  H      -7.290275     -3.831866     10.100665
  H      -6.883358     -2.270449      9.332437
  H      -8.371494     -4.529272      6.163836
  H      -6.695347     -5.888288      5.124533
  H      -5.598570     -4.424997      5.046409
  H      -7.943502     -6.360644      2.954592
  H      -9.002037     -5.293583      3.864015
  H      -9.523570     -5.513287      1.350459
  H      -8.012515     -4.635017      1.060802
  H      -9.450251     -2.795028      1.156061
  H     -10.628931     -3.618940      2.183829
  H      -9.472431     -3.107949      4.181329
  H      -9.178240     -1.666482      3.217726
  H      -7.141516     -2.377312      4.283357
  H      -6.970695     -2.530468      2.525936
  H      -2.929608      4.322402      7.522147
  H      -1.714570      3.929998      6.289185
  H      -1.542369      3.296034      7.938676
  H      -3.618608      1.914895      7.635505
  H      -3.816179      2.553137      5.992449
  H      -1.425196      0.898442      6.963791
  H      -1.662721      1.518788      5.308935
  H      -3.717648     -2.440553      5.595457
  H      -0.990004     -3.380802      5.383801
  H      -2.478199     -3.893534      4.527816
  H      -3.387127     -3.236539      7.899776
  H      -3.387813     -4.912213      8.422427
  H      -0.868546     -3.214527      8.091854
  H      -1.708770     -3.385673      9.630490
  H      -0.978596     -5.585528      9.966910
  H       0.344569     -5.038553      8.929948
  H      -2.046116     -6.785514      8.237736
  H      -0.340114     -7.042449      7.861288
  H      -1.460305     -6.449456      5.814176
  H      -0.397814     -5.127642      6.274965
  N      -4.402596     -2.257163      5.088539
  H      -4.803378     -2.372289      6.050062
  H      -5.026126     -1.617083      4.586360
  H      -3.360024     -1.716213      5.209959
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.011103090900
  N      -2.606181     -3.593623      2.591569
  C      -1.618689     -4.607728      2.279320
  C      -1.885306     -5.933548      3.020465
  N      -3.307109     -6.103785      3.377452
  C      -4.102907     -6.379621      2.163745
  C      -5.570965     -6.061667      2.387427
  N      -5.769206     -4.672114      2.820816
  Mo     -4.116426     -4.109239      4.042225
  N      -3.750991     -5.110589      5.835673
  C      -3.929389     -6.545491      5.767550
  C      -3.493010     -7.160706      4.399226
  H      -4.998203     -6.769851      5.916732
  H      -3.402967     -7.059810      6.583886
  H      -4.267253     -7.857375      4.056248
  H      -2.565049     -7.737999      4.509807
  H      -6.105678     -6.275389      1.442734
  H      -5.947896     -6.780605      3.141627
  H      -3.717344     -5.721386      1.382614
  H      -3.991535     -7.427741      1.834565
  H      -0.596303     -4.273245      2.559332
  H      -1.589927     -4.804302      1.196956
  H      -1.310145     -5.924773      3.949447
  H      -1.529656     -6.780882      2.409833
  C      -1.061342      2.756752      2.176119
  C      -2.469014      2.915014      1.599429
  C      -3.564132      2.629867      2.617853
  O      -3.549958      1.243716      3.071982
  C      -4.174896      0.335450      2.290851
  O      -4.778060      0.603962      1.259014
  N      -4.168181     -0.905279      2.898409
  C      -4.292614     -2.092373      2.065420
  C      -2.971975     -2.670935      1.495382
  C      -3.312071     -3.325881      0.109416
  C      -2.163633     -3.316422     -0.905564
  C      -1.801133     -1.874231     -1.296901
  C      -2.006659     -0.913049     -0.110816
  C      -1.843365     -1.635585      1.230975
  C      -8.836732     -1.924131     11.390100
  C      -9.009683     -2.459728      9.966636
  C      -7.700102     -3.020182      9.436068
  O      -7.950803     -3.647463      8.144224
  C      -6.992664     -3.630420      7.210536
  O      -5.877112     -3.117226      7.349616
  N      -7.448126     -4.200435      6.054816
  C      -6.652976     -4.808469      5.002385
  C      -7.045492     -4.471726      3.550540
  C      -8.236878     -5.337881      3.076595
  C      -8.824632     -4.800436      1.771079
  C      -9.549403     -3.464492      2.020476
  C      -8.980703     -2.759742      3.262807
  C      -7.467480     -2.974945      3.409407
  C      -2.191451      3.559091      7.169436
  C      -3.008406      2.323430      6.789559
  C      -2.112689      1.215646      6.261012
  O      -2.923889      0.055670      5.954038
  C      -2.191385     -1.011185      5.428495
  O      -1.278039     -0.851701      4.607328
  N      -2.609488     -2.205682      5.956298
  C      -2.068213     -3.470753      5.542020
  C      -2.492331     -4.632501      6.476471
  C      -2.773189     -4.168003      7.932442
  C      -1.477507     -3.928043      8.712395
  C      -0.729976     -5.248950      8.975249
  C      -1.114919     -6.301573      7.927543
  C      -1.311148     -5.659040      6.549260
  H      -0.885092      3.490194      2.970487
  H      -0.311471      2.906445      1.393647
  H      -0.925462      1.752025      2.597652
  H      -2.612059      2.244720      0.742466
  H      -2.618015      3.945123      1.249632
  H      -4.558357      2.832660      2.201799
  H      -3.414483      3.193323      3.547818
  H      -3.336030     -1.065228      3.463219
  H      -5.043971     -1.890673      1.287968
  H      -4.579805     -2.988629      2.649719
  H      -3.696819     -4.341200      0.263469
  H      -4.144181     -2.758222     -0.330340
  H      -2.471434     -3.881262     -1.794236
  H      -1.284384     -3.820270     -0.487539
  H      -0.755222     -1.841920     -1.624929
  H      -2.423155     -1.544662     -2.137819
  H      -3.011320     -0.469646     -0.139318
  H      -1.290166     -0.084140     -0.165103
  H      -0.885111     -2.174308      1.247245
  H      -1.781773     -0.915464      2.058832
  H      -8.086977     -1.126568     11.419272
  H      -8.523601     -2.723555     12.069090
  H      -9.787262     -1.518960     11.748328
  H      -9.354878     -1.662385      9.296190
  H      -9.759364     -3.260613      9.955126
  H      -7.309819     -3.805503     10.098099
  H      -6.928174     -2.250879      9.301932
  H      -8.392845     -4.558807      6.162080
  H      -6.690923     -5.900862      5.136710
  H      -5.614258     -4.430460      5.063535
  H      -7.940153     -6.384565      2.958205
  H      -9.006644     -5.316818      3.861028
  H      -9.514492     -5.535607      1.341448
  H      -7.999531     -4.659703      1.059777
  H      -9.434695     -2.813802      1.145293
  H     -10.622819     -3.634304      2.167044
  H      -9.475272     -3.121276      4.174200
  H      -9.174469     -1.680501      3.209664
  H      -7.134544     -2.396104      4.282072
  H      -6.962574     -2.557749      2.525197
  H      -2.859532      4.346787      7.529416
  H      -1.639048      3.939097      6.303919
  H      -1.475688      3.318226      7.961912
  H      -3.558536      1.938735      7.659000
  H      -3.743714      2.564964      6.007335
  H      -1.359087      0.911776      7.004756
  H      -1.590797      1.522851      5.344316
  H      -3.711648     -2.447999      5.634819
  H      -0.974424     -3.385706      5.400876
  H      -2.459455     -3.887773      4.539600
  H      -3.380857     -3.256535      7.917610
  H      -3.382413     -4.937804      8.425233
  H      -0.857897     -3.235260      8.122352
  H      -1.705264     -3.418740      9.656461
  H      -0.977694     -5.626001      9.974600
  H       0.351740     -5.070009      8.948035
  H      -2.039804     -6.809165      8.228299
  H      -0.332274     -7.066634      7.855877
  H      -1.444042     -6.450782      5.806855
  H      -0.381536     -5.134471      6.283859
  N      -4.442768     -2.247048      5.090521
  H      -4.881925     -2.356108      6.043115
  H      -5.044491     -1.604626      4.562917
  H      -3.350020     -1.701809      5.236971
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.071140876745
  N      -2.620482     -3.590528      2.582554
  C      -1.628343     -4.599919      2.263518
  C      -1.883223     -5.924289      3.006469
  N      -3.304039     -6.102019      3.369499
  C      -4.103559     -6.388195      2.157994
  C      -5.569982     -6.083558      2.392944
  N      -5.769176     -4.695111      2.829413
  Mo     -4.117268     -4.108001      4.044489
  N      -3.733102     -5.111276      5.837170
  C      -3.912981     -6.547374      5.764431
  C      -3.481372     -7.159473      4.395465
  H      -4.981060     -6.775151      5.917576
  H      -3.382951     -7.064442      6.578446
  H      -4.254420     -7.859095      4.052641
  H      -2.548653     -7.732785      4.498946
  H      -6.110662     -6.301918      1.451087
  H      -5.937591     -6.809637      3.146944
  H      -3.725063     -5.729605      1.372001
  H      -3.982000     -7.437472      1.831520
  H      -0.604498     -4.262065      2.533817
  H      -1.608146     -4.798644      1.180430
  H      -1.306183     -5.913533      3.935196
  H      -1.525069     -6.773484      2.397529
  C      -1.081340      2.768282      2.172306
  C      -2.489226      2.937148      1.597856
  C      -3.584875      2.647228      2.613204
  O      -3.568820      1.259484      3.052501
  C      -4.197577      0.357458      2.263385
  O      -4.807310      0.628225      1.237093
  N      -4.176699     -0.884160      2.872282
  C      -4.306066     -2.080418      2.052174
  C      -2.986772     -2.667068      1.482809
  C      -3.327477     -3.325444      0.098976
  C      -2.177636     -3.318587     -0.914710
  C      -1.809370     -1.876516     -1.306278
  C      -2.014230     -0.912403     -0.120861
  C      -1.855762     -1.635773      1.221570
  C      -8.873062     -1.892685     11.371822
  C      -9.052021     -2.455114      9.959235
  C      -7.742169     -3.008322      9.425312
  O      -7.998578     -3.656938      8.147715
  C      -7.030922     -3.631787      7.212340
  O      -5.928286     -3.097387      7.363357
  N      -7.473642     -4.217708      6.061506
  C      -6.663102     -4.821730      5.014319
  C      -7.048035     -4.491805      3.559099
  C      -8.235289     -5.358497      3.080821
  C      -8.815992     -4.820311      1.772057
  C      -9.538383     -3.480401      2.016944
  C      -8.974804     -2.773692      3.261743
  C      -7.463193     -2.993601      3.413753
  C      -2.139606      3.579348      7.175824
  C      -2.951190      2.336932      6.805616
  C      -2.050531      1.228747      6.291516
  O      -2.864287      0.067239      5.995986
  C      -2.140584     -0.999685      5.476030
  O      -1.224938     -0.852000      4.660432
  N      -2.578722     -2.203585      5.998076
  C      -2.046088     -3.468509      5.561808
  C      -2.474138     -4.638124      6.485842
  C      -2.761853     -4.188388      7.943216
  C      -1.469587     -3.953832      8.731329
  C      -0.720485     -5.277451      8.983012
  C      -1.099307     -6.320629      7.922073
  C      -1.291853     -5.665452      6.549352
  H      -0.900399      3.494008      2.975486
  H      -0.328050      2.922815      1.391450
  H      -0.947328      1.758852      2.584398
  H      -2.634827      2.274600      0.733956
  H      -2.634917      3.971231      1.253096
  H      -4.579550      2.858061      2.200107
  H      -3.433680      3.203733      3.548577
  H      -3.338464     -1.020430      3.437258
  H      -5.059274     -1.883886      1.277816
  H      -4.598449     -2.975053      2.635390
  H      -3.713718     -4.340656      0.254426
  H      -4.160010     -2.758820     -0.343968
  H      -2.483665     -3.885299     -1.804775
  H      -1.298792     -3.825601     -0.496450
  H      -0.761410     -1.847621     -1.633932
  H      -2.427495     -1.546283     -2.152015
  H      -3.017991     -0.465597     -0.154513
  H      -1.296071     -0.083060     -0.176471
  H      -0.898383     -2.178330      1.238976
  H      -1.792108     -0.917587      2.050914
  H      -8.131853     -1.084204     11.381573
  H      -8.542314     -2.676413     12.063894
  H      -9.825063     -1.491440     11.736137
  H      -9.413654     -1.672093      9.278473
  H      -9.795618     -3.263830      9.967255
  H      -7.334898     -3.777749     10.097661
  H      -6.981460     -2.230700      9.273779
  H      -8.414103     -4.591703      6.163800
  H      -6.685803     -5.913801      5.152859
  H      -5.629541     -4.436385      5.086308
  H      -7.937337     -6.406743      2.966015
  H      -9.011196     -5.338555      3.861713
  H      -9.505626     -5.554776      1.336597
  H      -7.986736     -4.682515      1.063322
  H      -9.417868     -2.830457      1.139928
  H     -10.615272     -3.646898      2.154897
  H      -9.476963     -3.133468      4.171431
  H      -9.169273     -1.693459      3.207018
  H      -7.126051     -2.414726      4.285448
  H      -6.953602     -2.584519      2.529297
  H      -2.809256      4.372457      7.526230
  H      -1.583828      3.954030      6.307567
  H      -1.423200      3.350647      7.973990
  H      -3.505177      1.961024      7.677742
  H      -3.684603      2.570711      6.017746
  H      -1.296146      0.933311      7.038951
  H      -1.527561      1.530814      5.372658
  H      -3.705984     -2.454548      5.671685
  H      -0.955169     -3.387837      5.414709
  H      -2.436282     -3.880961      4.550405
  H      -3.373120     -3.279323      7.934366
  H      -3.371414     -4.966452      8.425523
  H      -0.845531     -3.254701      8.152296
  H      -1.699644     -3.453124      9.681107
  H      -0.970996     -5.666114      9.979145
  H       0.363168     -5.098590      8.963839
  H      -2.025706     -6.832606      8.216025
  H      -0.316967     -7.088001      7.847594
  H      -1.421181     -6.449920      5.797073
  H      -0.360426     -5.138698      6.290623
  N      -4.480254     -2.235875      5.092366
  H      -4.956002     -2.337320      6.032312
  H      -5.058898     -1.591848      4.540139
  H      -3.340739     -1.687753      5.261525
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.116110589982
  N      -2.636316     -3.589358      2.571454
  C      -1.640839     -4.594175      2.243527
  C      -1.882621     -5.916884      2.988866
  N      -3.301487     -6.101198      3.359684
  C      -4.106633     -6.397397      2.152317
  C      -5.570889     -6.104970      2.402314
  N      -5.768324     -4.718154      2.842970
  Mo     -4.115592     -4.107689      4.047196
  N      -3.709672     -5.112514      5.836990
  C      -3.892714     -6.549252      5.760232
  C      -3.468387     -7.158833      4.390266
  H      -4.959910     -6.779316      5.918848
  H      -3.358642     -7.069310      6.571025
  H      -4.240532     -7.861460      4.049338
  H      -2.530972     -7.727753      4.485060
  H      -6.120322     -6.326786      1.465123
  H      -5.928170     -6.837737      3.156422
  H      -3.736600     -5.738988      1.360858
  H      -3.975638     -7.447407      1.828607
  H      -0.614915     -4.253222      2.501374
  H      -1.631973     -4.795177      1.160082
  H      -1.302503     -5.904785      3.916497
  H      -1.523346     -6.767845      2.381171
  C      -1.090722      2.774895      2.169072
  C      -2.498564      2.955674      1.597686
  C      -3.594661      2.663489      2.611125
  O      -3.578804      1.274535      3.038336
  C      -4.214438      0.379170      2.243003
  O      -4.830763      0.654231      1.223151
  N      -4.180207     -0.864050      2.850447
  C      -4.317770     -2.065590      2.040252
  C      -3.002098     -2.662901      1.469904
  C      -3.346383     -3.322324      0.088165
  C      -2.196971     -3.319078     -0.926135
  C      -1.820430     -1.877676     -1.316195
  C      -2.020342     -0.912029     -0.129979
  C      -1.866432     -1.638171      1.211671
  C      -8.925478     -1.866632     11.352596
  C      -9.104587     -2.456568      9.951345
  C      -7.791305     -2.998839      9.417115
  O      -8.047413     -3.669407      8.152852
  C      -7.070753     -3.635090      7.216547
  O      -5.981393     -3.079079      7.376442
  N      -7.500021     -4.237705      6.071692
  C      -6.672888     -4.835608      5.030717
  C      -7.049455     -4.510570      3.572531
  C      -8.233645     -5.376069      3.089002
  C      -8.807047     -4.835728      1.777713
  C      -9.525613     -3.491814      2.019310
  C      -8.966712     -2.785025      3.267005
  C      -7.457180     -3.010566      3.424346
  C      -2.100148      3.603377      7.171776
  C      -2.901932      2.350461      6.815506
  C      -1.993141      1.243863      6.316459
  O      -2.804584      0.076249      6.035926
  C      -2.087611     -0.990067      5.521340
  O      -1.168671     -0.853543      4.711377
  N      -2.546423     -2.200975      6.036750
  C      -2.020234     -3.464949      5.579801
  C      -2.451428     -4.643204      6.493264
  C      -2.747948     -4.209835      7.951945
  C      -1.460262     -3.979059      8.748922
  C      -0.707678     -5.304050      8.988984
  C      -1.078246     -6.337819      7.914712
  C      -1.267492     -5.670142      6.547824
  H      -0.903776      3.492887      2.979889
  H      -0.334496      2.932495      1.389750
  H      -0.959643      1.761193      2.572523
  H      -2.648105      2.300445      0.727825
  H      -2.639395      3.993098      1.256928
  H      -4.589485      2.883224      2.201388
  H      -3.440826      3.214874      3.550113
  H      -3.337472     -0.978774      3.415422
  H      -5.073399     -1.870534      1.269575
  H      -4.618581     -2.958679      2.621300
  H      -3.735935     -4.336672      0.244751
  H      -4.178784     -2.754836     -0.355925
  H      -2.503553     -3.885500     -1.817660
  H      -1.319160     -3.831588     -0.510069
  H      -0.771389     -1.854119     -1.645168
  H      -2.435063     -1.544178     -2.164824
  H      -3.022051     -0.459428     -0.166691
  H      -1.298896     -0.084212     -0.187036
  H      -0.911437     -2.186642      1.227859
  H      -1.797668     -0.923161      2.043353
  H      -8.195917     -1.045747     11.344420
  H      -8.576576     -2.632442     12.058107
  H      -9.880459     -1.472147     11.720559
  H      -9.483163     -1.689743      9.259751
  H      -9.839326     -3.274558      9.977323
  H      -7.366741     -3.750281     10.100597
  H      -7.044193     -2.210960      9.250768
  H      -8.434838     -4.628520      6.169303
  H      -6.680066     -5.927338      5.172390
  H      -5.643830     -4.443004      5.115168
  H      -7.935398     -6.425683      2.977391
  H      -9.015483     -5.357261      3.865927
  H      -9.496915     -5.567936      1.335767
  H      -7.973830     -4.700918      1.071754
  H      -9.398973     -2.842195      1.141353
  H     -10.605577     -3.654166      2.148429
  H      -9.476626     -3.143658      4.174140
  H      -9.161400     -1.703982      3.211788
  H      -7.115215     -2.432915      4.295274
  H      -6.943003     -2.609027      2.539809
  H      -2.773550      4.399597      7.511809
  H      -1.544062      3.972924      6.299564
  H      -1.381262      3.391745      7.974415
  H      -3.456718      1.983423      7.691815
  H      -3.635876      2.571802      6.023582
  H      -1.236032      0.961521      7.066839
  H      -1.471602      1.540544      5.394282
  H      -3.699848     -2.460471      5.705977
  H      -0.931791     -3.386979      5.426187
  H      -2.408349     -3.872654      4.560384
  H      -3.365093     -3.304615      7.949145
  H      -3.355886     -4.997724      8.422588
  H      -0.832836     -3.272438      8.181808
  H      -1.693867     -3.488235      9.704204
  H      -0.960517     -5.704968      9.981109
  H       0.377129     -5.123604      8.978313
  H      -2.005167     -6.855403      8.201385
  H      -0.295330     -7.106044      7.837819
  H      -1.392264     -6.446993      5.785616
  H      -0.334913     -5.140525      6.296163
  N      -4.514100     -2.224386      5.094376
  H      -5.023970     -2.317180      6.018001
  H      -5.068080     -1.579205      4.518196
  H      -3.331861     -1.674636      5.283846
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.150191140772
  N      -2.652999     -3.590230      2.559734
  C      -1.655142     -4.590487      2.221743
  C      -1.883015     -5.911338      2.970141
  N      -3.299387     -6.101323      3.349196
  C      -4.111350     -6.406903      2.147402
  C      -5.573044     -6.125016      2.415161
  N      -5.766137     -4.740275      2.861063
  Mo     -4.111526     -4.108524      4.050401
  N      -3.682976     -5.114323      5.835253
  C      -3.870988     -6.551027      5.755426
  C      -3.455017     -7.158829      4.384492
  H      -4.937409     -6.781833      5.919912
  H      -3.333333     -7.074256      6.562731
  H      -4.226188     -7.864680      4.046710
  H      -2.513121     -7.722922      4.470248
  H      -6.133473     -6.348775      1.484166
  H      -5.919665     -6.863750      3.169582
  H      -3.750792     -5.749133      1.350152
  H      -3.971993     -7.457254      1.826414
  H      -0.626882     -4.246402      2.465226
  H      -1.659350     -4.794066      1.138381
  H      -1.299313     -5.898256      3.896234
  H      -1.523320     -6.763856      2.363471
  C      -1.096608      2.782047      2.164746
  C      -2.503991      2.972897      1.595837
  C      -3.600778      2.679931      2.607894
  O      -3.585070      1.290545      3.027301
  C      -4.228171      0.400261      2.228101
  O      -4.850917      0.679715      1.214629
  N      -4.180260     -0.844853      2.832068
  C      -4.327135     -2.048535      2.029230
  C      -3.016635     -2.658669      1.457892
  C      -3.366164     -3.317161      0.077993
  C      -2.218369     -3.317918     -0.938126
  C      -1.831978     -1.877524     -1.324982
  C      -2.024091     -0.911782     -0.136742
  C      -1.874684     -1.642212      1.202939
  C      -8.985787     -1.846359     11.334311
  C      -9.160937     -2.462921      9.944388
  C      -7.842237     -2.991941      9.411674
  O      -8.093860     -3.683637      8.159529
  C      -7.110138     -3.640758      7.222017
  O      -6.032589     -3.065385      7.386230
  N      -7.527323     -4.259950      6.083981
  C      -6.683036     -4.849754      5.050165
  C      -7.049610     -4.526952      3.589313
  C      -8.231709     -5.389484      3.098839
  C      -8.796780     -4.845593      1.785416
  C      -9.510359     -3.497733      2.024559
  C      -8.956424     -2.792866      3.275985
  C      -7.449443     -3.024808      3.439502
  C      -2.069229      3.629505      7.155944
  C      -2.858442      2.363652      6.818153
  C      -1.939540      1.258875      6.336731
  O      -2.744907      0.081816      6.074848
  C      -2.032651     -0.984316      5.566609
  O      -1.107515     -0.858765      4.764972
  N      -2.514402     -2.199034      6.073173
  C      -1.992213     -3.461022      5.597577
  C      -2.426702     -4.648523      6.499717
  C      -2.733609     -4.232953      7.959821
  C      -1.451496     -4.005580      8.766472
  C      -0.694688     -5.331238      8.994362
  C      -1.055691     -6.355234      7.906581
  C      -1.241374     -5.674745      6.545884
  H      -0.904435      3.493415      2.981550
  H      -0.337694      2.941670      1.387205
  H      -0.968120      1.764988      2.561265
  H      -2.656894      2.323430      0.721474
  H      -2.640079      4.012535      1.257208
  H      -4.595464      2.906932      2.200671
  H      -3.445163      3.229187      3.548475
  H      -3.335369     -0.939720      3.398045
  H      -5.084480     -1.851963      1.261463
  H      -4.639665     -2.939863      2.607384
  H      -3.760283     -4.330088      0.235521
  H      -4.197905     -2.747391     -0.365754
  H      -2.526978     -3.882170     -1.831290
  H      -1.342153     -3.837435     -0.525880
  H      -0.782664     -1.860417     -1.656352
  H      -2.443485     -1.538688     -2.174822
  H      -3.022925     -0.451806     -0.174864
  H      -1.298257     -0.086951     -0.194878
  H      -0.923131     -2.197793      1.216278
  H      -1.799226     -0.931325      2.037573
  H      -8.269735     -1.012731     11.309839
  H      -8.619135     -2.593167     12.052697
  H      -9.944550     -1.460505     11.704225
  H      -9.556133     -1.713228      9.242196
  H      -9.885011     -3.290757      9.986657
  H      -7.400960     -3.724491     10.106140
  H      -7.109969     -2.192905      9.232894
  H      -8.455596     -4.667609      6.177802
  H      -6.675321     -5.941243      5.193349
  H      -5.657774     -4.450391      5.149256
  H      -7.934111     -6.440308      2.990111
  H      -9.019636     -5.371661      3.870962
  H      -9.487062     -5.574065      1.336043
  H      -7.959351     -4.713723      1.082977
  H      -9.376779     -2.847947      1.146679
  H     -10.593027     -3.655203      2.144261
  H      -9.474631     -3.151055      4.179461
  H      -9.150655     -1.711152      3.221258
  H      -7.102892     -2.449563      4.310157
  H      -6.930317     -2.629799      2.555448
  H      -2.747923      4.427666      7.483358
  H      -1.514307      3.992320      6.278837
  H      -1.347531      3.439256      7.962757
  H      -3.412626      2.007130      7.699744
  H      -3.593903      2.568343      6.022624
  H      -1.179156      0.993646      7.090270
  H      -1.420475      1.547926      5.410276
  H      -3.693932     -2.466253      5.737636
  H      -0.905544     -3.384288      5.438726
  H      -2.376518     -3.863062      4.570882
  H      -3.357873     -3.332467      7.963447
  H      -3.338781     -5.031533      8.417502
  H      -0.821330     -3.290794      8.212171
  H      -1.689608     -3.525910      9.727071
  H      -0.949739     -5.744906      9.981637
  H       0.390604     -5.148275      8.992577
  H      -1.982521     -6.879072      8.185179
  H      -0.271645     -7.123179      7.827500
  H      -1.361174     -6.443299      5.773459
  H      -0.307920     -5.142098      6.302046
  N      -4.544048     -2.213149      5.096088
  H      -5.086343     -2.295734      5.999747
  H      -5.070497     -1.566777      4.495735
  H      -3.323595     -1.663634      5.304537
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.176369148207
  N      -2.670512     -3.592822      2.548208
  C      -1.671022     -4.588291      2.198880
  C      -1.884039     -5.907166      2.950895
  N      -3.297466     -6.102194      3.338458
  C      -4.117539     -6.416101      2.143621
  C      -5.576155     -6.142976      2.431681
  N      -5.762548     -4.760729      2.884230
  Mo     -4.105051     -4.110750      4.054483
  N      -3.653319     -5.117135      5.832032
  C      -3.847957     -6.553155      5.750238
  C      -3.440985     -7.159595      4.378193
  H      -4.913821     -6.783076      5.920700
  H      -3.307265     -7.079818      6.553884
  H      -4.210913     -7.869151      4.044729
  H      -2.494721     -7.718308      4.454853
  H      -6.149646     -6.366808      1.508260
  H      -5.911838     -6.887041      3.186571
  H      -3.767733     -5.759077      1.340388
  H      -3.971284     -7.466434      1.824882
  H      -0.640366     -4.240781      2.426341
  H      -1.689719     -4.794682      1.115990
  H      -1.296264     -5.893177      3.874944
  H      -1.524259     -6.760801      2.344803
  C      -1.098975      2.790845      2.159423
  C      -2.505714      2.989014      1.592261
  C      -3.603233      2.697119      2.603696
  O      -3.587182      1.308314      3.020459
  C      -4.238169      0.421052      2.220446
  O      -4.867629      0.704380      1.213192
  N      -4.176244     -0.826183      2.819104
  C      -4.333984     -2.028994      2.020445
  C      -3.030272     -2.653828      1.448076
  C      -3.386687     -3.309396      0.069574
  C      -2.241864     -3.313995     -0.949763
  C      -1.844828     -1.874745     -1.331772
  C      -2.026371     -0.910625     -0.140084
  C      -1.880717     -1.646964      1.196401
  C      -9.056136     -1.830566     11.315967
  C      -9.222875     -2.473470      9.937481
  C      -7.896686     -2.986915      9.408763
  O      -8.139366     -3.699473      8.167964
  C      -7.150260     -3.649026      7.229686
  O      -6.083333     -3.056002      7.394551
  N      -7.555857     -4.285121      6.098678
  C      -6.693576     -4.864456      5.072807
  C      -7.048463     -4.540710      3.609586
  C      -8.229218     -5.398825      3.110175
  C      -8.784668     -4.850129      1.794823
  C      -9.492667     -3.498573      2.032096
  C      -8.944520     -2.797593      3.288339
  C      -7.440447     -3.036306      3.459382
  C      -2.045161      3.655982      7.124523
  C      -2.820102      2.375163      6.812021
  C      -1.890298      1.271929      6.350284
  O      -2.686575      0.082831      6.112880
  C      -1.976971     -0.983542      5.611984
  O      -1.042846     -0.868051      4.822062
  N      -2.483136     -2.198619      6.107089
  C      -1.962189     -3.457466      5.615215
  C      -2.399834     -4.654788      6.505072
  C      -2.717142     -4.257685      7.966804
  C      -1.440839     -4.033812      8.782992
  C      -0.679617     -5.359707      8.998248
  C      -1.031043     -6.373760      7.897377
  C      -1.213518     -5.680323      6.543164
  H      -0.902634      3.497475      2.980175
  H      -0.337791      2.951265      1.383547
  H      -0.972361      1.771591      2.551384
  H      -2.661302      2.343061      0.715230
  H      -2.637687      4.029643      1.253481
  H      -4.597664      2.928923      2.197929
  H      -3.446781      3.247745      3.543649
  H      -3.331204     -0.904247      3.387395
  H      -5.091643     -1.827201      1.254579
  H      -4.661821     -2.918084      2.594966
  H      -3.786117     -4.320543      0.227894
  H      -4.217525     -2.736135     -0.372143
  H      -2.554072     -3.874207     -1.844770
  H      -1.367527     -3.841621     -0.542963
  H      -0.796084     -1.864660     -1.666906
  H      -2.454172     -1.528617     -2.180853
  H      -3.021709     -0.442119     -0.177406
  H      -1.295258     -0.089989     -0.198961
  H      -0.933415     -2.210455      1.204949
  H      -1.797186     -0.941093      2.034516
  H      -8.355441     -0.983776     11.276536
  H      -8.672437     -2.557089     12.047125
  H     -10.019786     -1.455252     11.685539
  H      -9.634182     -1.742316      9.224308
  H      -9.934210     -3.312028      9.994691
  H      -7.439465     -3.699422     10.114433
  H      -7.180430     -2.175909      9.219272
  H      -8.476856     -4.709624      6.189394
  H      -6.672197     -5.955972      5.215069
  H      -5.671406     -4.459045      5.188764
  H      -7.933002     -6.450704      3.003883
  H      -9.023538     -5.381879      3.876590
  H      -9.475228     -5.573742      1.337019
  H      -7.942547     -4.720900      1.096898
  H      -9.351169     -2.848017      1.155347
  H     -10.577702     -3.650754      2.141697
  H      -9.471637     -3.156214      4.186993
  H      -9.137635     -1.715280      3.235042
  H      -7.090513     -2.464429      4.330506
  H      -6.915470     -2.646351      2.576881
  H      -2.730132      4.455224      7.437536
  H      -1.494009      4.009414      6.240395
  H      -1.319327      3.491621      7.934157
  H      -3.371113      2.031607      7.701036
  H      -3.559137      2.558604      6.014409
  H      -1.125274      1.028064      7.106291
  H      -1.375815      1.550003      5.417675
  H      -3.687859     -2.472707      5.766821
  H      -0.876579     -3.380433      5.453379
  H      -2.341154     -3.852153      4.582240
  H      -3.348855     -3.362309      7.977304
  H      -3.318939     -5.066919      8.411076
  H      -0.808668     -3.310730      8.241561
  H      -1.683615     -3.566041      9.748712
  H      -0.936304     -5.786095      9.980248
  H       0.405648     -5.173726      9.004773
  H      -1.957215     -6.904158      8.167711
  H      -0.245405     -7.140451      7.815851
  H      -1.328661     -6.440021      5.760511
  H      -0.279433     -5.144680      6.307357
  N      -4.569559     -2.203274      5.098188
  H      -5.141992     -2.274133      5.979620
  H      -5.065601     -1.555349      4.473790
  H      -3.315927     -1.655810      5.324209
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.196946286795
  N      -2.689045     -3.596786      2.537318
  C      -1.688184     -4.586763      2.175228
  C      -1.884974     -5.903744      2.931038
  N      -3.294994     -6.103929      3.327326
  C      -4.124592     -6.424753      2.140663
  C      -5.579610     -6.159101      2.451216
  N      -5.757694     -4.779834      2.912382
  Mo     -4.096515     -4.115218      4.059394
  N      -3.620883     -5.121832      5.827070
  C      -3.823079     -6.556725      5.744330
  C      -3.425216     -7.161676      4.370796
  H      -4.888596     -6.784537      5.920602
  H      -3.279734     -7.087058      6.544154
  H      -4.193262     -7.875824      4.042625
  H      -2.474419     -7.714097      4.438452
  H      -6.167764     -6.380842      1.536427
  H      -5.904021     -6.908264      3.206445
  H      -3.787175     -5.767960      1.331560
  H      -3.972961     -7.474662      1.823046
  H      -0.655381     -4.235097      2.385430
  H      -1.722308     -4.795978      1.093095
  H      -1.292643     -5.888527      3.852510
  H      -1.524886     -6.757712      2.324791
  C      -1.095228      2.799072      2.156219
  C      -2.500994      3.002659      1.589549
  C      -3.599695      2.714394      2.600744
  O      -3.583699      1.327075      3.019637
  C      -4.243417      0.441418      2.221783
  O      -4.880210      0.728290      1.220773
  N      -4.167748     -0.808335      2.813108
  C      -4.338751     -2.007378      2.014986
  C      -3.043340     -2.648007      1.441374
  C      -3.408103     -3.298552      0.063524
  C      -2.267645     -3.305927     -0.960490
  C      -1.860020     -1.867656     -1.335886
  C      -2.028469     -0.907319     -0.139004
  C      -1.885194     -1.651535      1.192943
  C      -9.135281     -1.814975     11.294567
  C      -9.290024     -2.486250      9.928798
  C      -7.954602     -2.981677      9.406247
  O      -8.184515     -3.717006      8.177611
  C      -7.191909     -3.660314      7.238932
  O      -6.135429     -3.049371      7.400430
  N      -7.585459     -4.315204      6.115630
  C      -6.704192     -4.881455      5.098445
  C      -7.046088     -4.552959      3.633470
  C      -8.226551     -5.404607      3.122893
  C      -8.770952     -4.848473      1.806288
  C      -9.472504     -3.493370      2.043581
  C      -8.930706     -2.799652      3.306481
  C      -7.429866     -3.046148      3.486026
  C      -2.030541      3.681411      7.073885
  C      -2.789832      2.383623      6.796373
  C      -1.849135      1.282190      6.354041
  O      -2.633354      0.078743      6.149658
  C      -1.923919     -0.987707      5.656682
  O      -0.978985     -0.880124      4.881052
  N      -2.454047     -2.200316      6.137911
  C      -1.930907     -3.454803      5.632308
  C      -2.370900     -4.662601      6.508843
  C      -2.697847     -4.283880      7.972352
  C      -1.427116     -4.063376      8.797323
  C      -0.661286     -5.389072      8.999838
  C      -1.003681     -6.393427      7.886763
  C      -1.183763     -5.687348      6.539104
  H      -0.895676      3.502896      2.979064
  H      -0.331860      2.958651      1.381947
  H      -0.970535      1.778673      2.546106
  H      -2.658780      2.358055      0.711544
  H      -2.628877      4.043338      1.248583
  H      -4.593614      2.948996      2.195116
  H      -3.443089      3.269431      3.538109
  H      -3.323800     -0.874452      3.384394
  H      -5.094724     -1.795841      1.250026
  H      -4.685542     -2.893455      2.585148
  H      -3.812851     -4.307886      0.222256
  H      -4.238182     -2.720914     -0.374286
  H      -2.584991     -3.860191     -1.857659
  H      -1.395153     -3.842334     -0.560792
  H      -0.812662     -1.864495     -1.676345
  H      -2.468674     -1.512365     -2.182005
  H      -3.019919     -0.429627     -0.172794
  H      -1.291447     -0.091760     -0.198203
  H      -0.942726     -2.223391      1.194396
  H      -1.792179     -0.951715      2.035223
  H      -8.452292     -0.954252     11.239339
  H      -8.734307     -2.518603     12.039269
  H     -10.104965     -1.452215     11.661659
  H      -9.717910     -1.776592      9.203318
  H      -9.985820     -3.336891     10.001778
  H      -7.481232     -3.671625     10.124042
  H      -7.256118     -2.157939      9.205370
  H      -8.498259     -4.757113      6.204336
  H      -6.670686     -5.973386      5.236616
  H      -5.684805     -4.470724      5.233229
  H      -7.932913     -6.457491      3.017477
  H      -9.027371     -5.388533      3.883008
  H      -9.461907     -5.565667      1.338569
  H      -7.923608     -4.721180      1.113931
  H      -9.321843     -2.840556      1.169636
  H     -10.559691     -3.639624      2.142433
  H      -9.467294     -3.160354      4.198941
  H      -9.121519     -1.716588      3.256684
  H      -7.077896     -2.479799      4.359450
  H      -6.897676     -2.658587      2.606994
  H      -2.722367      4.480562      7.372634
  H      -1.488581      4.022450      6.178779
  H      -1.296786      3.547837      7.882552
  H      -3.332215      2.055579      7.696649
  H      -3.536914      2.540462      6.000661
  H      -1.076123      1.064646      7.109782
  H      -1.343803      1.545825      5.412175
  H      -3.682264     -2.481073      5.793484
  H      -0.845709     -3.375539      5.470717
  H      -2.303113     -3.839910      4.594234
  H      -3.336956     -3.393675      7.989910
  H      -3.295924     -5.103174      8.403618
  H      -0.793866     -3.332115      8.268146
  H      -1.674413     -3.607751      9.767889
  H      -0.918735     -5.827712      9.976538
  H       0.423571     -5.199590      9.013496
  H      -1.928615     -6.930631      8.149064
  H      -0.215855     -7.157872      7.802356
  H      -1.294862     -6.438023      5.746604
  H      -0.249377     -5.148654      6.311052
  N      -4.591291     -2.196625      5.101303
  H      -5.191107     -2.254544      5.959880
  H      -5.054580     -1.546676      4.453828
  H      -3.310245     -1.652341      5.343323
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.213660071931
  N      -2.708156     -3.601926      2.527395
  C      -1.705932     -4.585884      2.151944
  C      -1.885881     -5.901035      2.911554
  N      -3.292322     -6.106514      3.316184
  C      -4.132497     -6.432487      2.138431
  C      -5.583488     -6.172939      2.472400
  N      -5.752354     -4.796964      2.943956
  Mo     -4.086863     -4.121959      4.064419
  N      -3.587986     -5.128064      5.820381
  C      -3.798558     -6.561580      5.737707
  C      -3.408963     -7.165005      4.362543
  H      -4.864078     -6.786045      5.918852
  H      -3.253459     -7.095812      6.533981
  H      -4.174379     -7.884557      4.040063
  H      -2.453580     -7.710436      4.422062
  H      -6.186876     -6.390383      1.566662
  H      -5.897067     -6.927008      3.227574
  H      -3.808620     -5.775180      1.323939
  H      -3.977251     -7.481656      1.820576
  H      -0.671471     -4.229407      2.344622
  H      -1.755389     -4.797962      1.070783
  H      -1.289046     -5.883916      3.830283
  H      -1.524852     -6.754620      2.304661
  C      -1.086934      2.806665      2.159765
  C      -2.490772      3.014920      1.590947
  C      -3.592185      2.731689      2.600625
  O      -3.577144      1.346123      3.023926
  C      -4.245340      0.461568      2.229436
  O      -4.889744      0.751866      1.234568
  N      -4.156434     -0.791063      2.811460
  C      -4.341685     -1.984767      2.011424
  C      -3.055001     -2.641483      1.437758
  C      -3.427813     -3.285141      0.059307
  C      -2.291893     -3.293255     -0.969533
  C      -1.874275     -1.855471     -1.336133
  C      -2.028880     -0.901344     -0.132340
  C      -1.887513     -1.655646      1.193772
  C      -9.212447     -1.796073     11.270798
  C      -9.355028     -2.497535      9.919433
  C      -8.010498     -2.974445      9.402851
  O      -8.227072     -3.734244      8.187840
  C      -7.233635     -3.673728      7.248036
  O      -6.186603     -3.045790      7.401743
  N      -7.615704     -4.349260      6.133744
  C      -6.715388     -4.900491      5.125644
  C      -7.043450     -4.563903      3.659466
  C      -8.223726     -5.408400      3.136026
  C      -8.756382     -4.843373      1.818647
  C      -9.452395     -3.485624      2.057492
  C      -8.918260     -2.801449      3.328608
  C      -7.420607     -3.054938      3.517490
  C      -2.027531      3.704859      7.003925
  C      -2.768954      2.388284      6.772174
  C      -1.817176      1.289860      6.347155
  O      -2.585999      0.070177      6.184872
  C      -1.874625     -0.996464      5.700354
  O      -0.917360     -0.894644      4.941132
  N      -2.428273     -2.204448      6.165331
  C      -1.899847     -3.453785      5.648754
  C      -2.342028     -4.672188      6.511061
  C      -2.677508     -4.311009      7.976359
  C      -1.411776     -4.094141      8.809165
  C      -0.641763     -5.419581      8.999238
  C      -0.976330     -6.414608      7.875045
  C      -1.154568     -5.696490      6.533783
  H      -0.885950      3.508601      2.984101
  H      -0.320507      2.964611      1.388020
  H      -0.965019      1.785589      2.548937
  H      -2.649447      2.370729      0.712545
  H      -2.614061      4.055352      1.247226
  H      -4.584954      2.967806      2.193160
  H      -3.436727      3.292321      3.534727
  H      -3.314675     -0.849964      3.385927
  H      -5.093031     -1.759880      1.245598
  H      -4.710466     -2.866454      2.577123
  H      -3.837092     -4.293056      0.217420
  H      -4.257303     -2.702858     -0.373579
  H      -2.614703     -3.839836     -1.869559
  H      -1.421275     -3.838539     -0.577605
  H      -0.828698     -1.858417     -1.682430
  H      -2.483172     -1.489465     -2.177654
  H      -3.016280     -0.414445     -0.160639
  H      -1.285642     -0.091300     -0.190563
  H      -0.950271     -2.235994      1.186566
  H      -1.784365     -0.963223      2.041274
  H      -8.548283     -0.921816     11.197493
  H      -8.793859     -2.474780     12.029088
  H     -10.188154     -1.446449     11.635005
  H      -9.800035     -1.811852      9.181074
  H     -10.033578     -3.360468     10.010467
  H      -7.520707     -3.640002     10.132815
  H      -7.330603     -2.138573      9.188309
  H      -8.519591     -4.808647      6.222309
  H      -6.671727     -5.993175      5.256850
  H      -5.698905     -4.485506      5.280644
  H      -7.932813     -6.462064      3.030147
  H      -9.030995     -5.393576      3.889523
  H      -9.447035     -5.553773      1.340033
  H      -7.903497     -4.716543      1.132753
  H      -9.292112     -2.829114      1.187815
  H     -10.541402     -3.626616      2.145151
  H      -9.464254     -3.166158      4.213794
  H      -9.106763     -1.717661      3.284067
  H      -7.068836     -2.495447      4.394873
  H      -6.880672     -2.666508      2.643690
  H      -2.726911      4.502198      7.290138
  H      -1.502122      4.030607      6.093103
  H      -1.280615      3.607035      7.805927
  H      -3.295439      2.077985      7.688149
  H      -3.529741      2.512709      5.984002
  H      -1.031895      1.103897      7.098479
  H      -1.326890      1.536292      5.392782
  H      -3.677906     -2.491553      5.817170
  H      -0.814366     -3.370855      5.491835
  H      -2.263878     -3.826639      4.606616
  H      -3.323280     -3.425519      8.000710
  H      -3.272134     -5.139167      8.395594
  H      -0.778011     -3.355246      8.291313
  H      -1.663218     -3.650404      9.784221
  H      -0.899324     -5.869600      9.970863
  H       0.442527     -5.226672      9.018681
  H      -1.899798     -6.958310      8.129727
  H      -0.186060     -7.176288      7.787361
  H      -1.262668     -6.438287      5.732109
  H      -0.219958     -5.155095      6.312923
  N      -4.609539     -2.193539      5.105152
  H      -5.234164     -2.237389      5.941533
  H      -5.037792     -1.540743      4.436357
  H      -3.307105     -1.653676      5.361901
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.227726624415
  N      -2.726625     -3.607886      2.517683
  C      -1.723011     -4.585671      2.128924
  C      -1.885977     -5.898872      2.892510
  N      -3.288795     -6.109731      3.304999
  C      -4.140354     -6.439020      2.136561
  C      -5.587085     -6.184435      2.493792
  N      -5.746619     -4.811856      2.977142
  Mo     -4.076195     -4.130692      4.068394
  N      -3.555874     -5.135005      5.811841
  C      -3.775209     -6.567118      5.730160
  C      -3.392214     -7.169149      4.353513
  H      -4.841101     -6.787338      5.914659
  H      -3.229542     -7.105271      6.523548
  H      -4.154174     -7.894829      4.036654
  H      -2.432233     -7.707032      4.406342
  H      -6.205335     -6.395722      1.596973
  H      -5.890676     -6.943278      3.248365
  H      -3.830732     -5.780302      1.317441
  H      -3.983217     -7.487200      1.817037
  H      -0.687445     -4.223890      2.304281
  H      -1.787201     -4.800915      1.048936
  H      -1.284903     -5.878785      3.808506
  H      -1.523273     -6.751589      2.284817
  C      -1.073713      2.810616      2.169870
  C      -2.474954      3.025529      1.597931
  C      -3.579993      2.748109      2.605238
  O      -3.567603      1.363801      3.032314
  C      -4.244374      0.481372      2.240949
  O      -4.896679      0.776053      1.252550
  N      -4.142985     -0.774731      2.811258
  C      -4.342844     -1.962530      2.007672
  C      -3.064793     -2.635073      1.435477
  C      -3.444774     -3.271590      0.055628
  C      -2.313389     -3.278247     -0.978025
  C      -1.888114     -1.840371     -1.335307
  C      -2.029610     -0.893805     -0.123974
  C      -1.888741     -1.658835      1.195793
  C      -9.282618     -1.775099     11.246814
  C      -9.413915     -2.506587      9.910701
  C      -8.061351     -2.966768      9.399683
  O      -8.265463     -3.750765      8.198806
  C      -7.272830     -3.689499      7.257780
  O      -6.233150     -3.047637      7.401798
  N      -7.644759     -4.385566      6.152923
  C      -6.726720     -4.920574      5.153094
  C      -7.040599     -4.573024      3.686224
  C      -8.221178     -5.409563      3.149297
  C      -8.741920     -4.834736      1.831612
  C      -9.432767     -3.474826      2.073208
  C      -8.906648     -2.801829      3.353347
  C      -7.412043     -3.062013      3.551693
  C      -2.038948      3.725329      6.919639
  C      -2.759036      2.388975      6.742596
  C      -1.795178      1.295624      6.332262
  O      -2.544830      0.058796      6.218604
  C      -1.829619     -1.008120      5.743213
  O      -0.858049     -0.909707      5.003470
  N      -2.406585     -2.210118      6.189206
  C      -1.869848     -3.453978      5.664571
  C      -2.314724     -4.682662      6.512003
  C      -2.658575     -4.337516      7.978695
  C      -1.397731     -4.124080      8.819112
  C      -0.623873     -5.449074      8.998118
  C      -0.951018     -6.435625      7.863992
  C      -1.127213     -5.706705      6.528480
  H      -0.871543      3.509888      2.996266
  H      -0.303809      2.966679      1.401159
  H      -0.956364      1.788428      2.557679
  H      -2.634723      2.382560      0.718656
  H      -2.592260      4.066243      1.252867
  H      -4.571108      2.986176      2.195169
  H      -3.425479      3.313390      3.536534
  H      -3.303693     -0.830788      3.388501
  H      -5.086654     -1.721645      1.239293
  H      -4.735560     -2.837816      2.569440
  H      -3.856606     -4.278877      0.212747
  H      -4.274480     -2.685697     -0.371909
  H      -2.641309     -3.816831     -1.881029
  H      -1.444005     -3.831029     -0.593838
  H      -0.844591     -1.847619     -1.687814
  H      -2.498536     -1.463892     -2.171141
  H      -3.013497     -0.399129     -0.145459
  H      -1.280966     -0.088650     -0.180694
  H      -0.956223     -2.246392      1.179270
  H      -1.776272     -0.973932      2.048393
  H      -8.636426     -0.889137     11.154392
  H      -8.847822     -2.428755     12.017999
  H     -10.263743     -1.437506     11.607908
  H      -9.874801     -1.845452      9.159698
  H     -10.075511     -3.380497     10.020792
  H      -7.556574     -3.608191     10.141082
  H      -7.398895     -2.120753      9.170351
  H      -8.539802     -4.861137      6.242811
  H      -6.675240     -6.014278      5.274737
  H      -5.713576     -4.502883      5.328673
  H      -7.933674     -6.463983      3.041893
  H      -9.034408     -5.395621      3.896411
  H      -9.432070     -5.538137      1.342004
  H      -7.883535     -4.707598      1.152481
  H      -9.262598     -2.813701      1.208814
  H     -10.523327     -3.610780      2.149874
  H      -9.461612     -3.171645      4.230782
  H      -9.092433     -1.717282      3.315284
  H      -7.061977     -2.510146      4.434145
  H      -6.864539     -2.670176      2.684122
  H      -2.746886      4.518775      7.195674
  H      -1.537271      4.033304      5.989292
  H      -1.274278      3.667308      7.708826
  H      -3.262829      2.098034      7.677582
  H      -3.538146      2.475763      5.967687
  H      -0.994391      1.145694      7.075059
  H      -1.324829      1.523419      5.363458
  H      -3.675378     -2.503454      5.837091
  H      -0.783388     -3.366269      5.517769
  H      -2.223978     -3.811976      4.618924
  H      -3.310173     -3.456246      8.008595
  H      -3.250394     -5.173182      8.387002
  H      -0.763684     -3.378172      8.311810
  H      -1.653650     -3.691521      9.798006
  H      -0.881550     -5.909266      9.964988
  H       0.459745     -5.252736      9.022668
  H      -1.872995     -6.985421      8.111188
  H      -0.157999     -7.194141      7.773421
  H      -1.232791     -6.440306      5.718675
  H      -0.192347     -5.162974      6.314442
  N      -4.624410     -2.193754      5.108732
  H      -5.271636     -2.222886      5.924157
  H      -5.015607     -1.537087      4.420926
  H      -3.306718     -1.659204      5.379557
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.239970131295
  N      -2.743814     -3.614688      2.507172
  C      -1.738766     -4.586374      2.105532
  C      -1.884662     -5.897248      2.873604
  N      -3.283786     -6.113599      3.293678
  C      -4.147317     -6.444890      2.134884
  C      -5.589776     -6.194767      2.514509
  N      -5.740785     -4.825555      3.010434
  Mo     -4.064942     -4.141293      4.070366
  N      -3.525457     -5.142163      5.801417
  C      -3.753188     -6.573055      5.721507
  C      -3.374485     -7.173882      4.343824
  H      -4.819727     -6.788765      5.907575
  H      -3.208075     -7.114776      6.512933
  H      -4.132020     -7.906440      4.032198
  H      -2.409797     -7.703548      4.391710
  H      -6.221800     -6.398779      1.626092
  H      -5.884272     -6.958255      3.267985
  H      -3.852428     -5.783975      1.311940
  H      -3.989623     -7.491915      1.812555
  H      -0.702679     -4.218790      2.263845
  H      -1.817014     -4.805424      1.026952
  H      -1.279599     -5.872721      3.786943
  H      -1.519582     -6.748895      2.265323
  C      -1.056340      2.812332      2.183502
  C      -2.455721      3.035664      1.610887
  C      -3.563137      2.762786      2.616841
  O      -3.553889      1.378684      3.045083
  C      -4.239998      0.500330      2.256000
  O      -4.901432      0.801474      1.275510
  N      -4.127021     -0.760252      2.811476
  C      -4.342339     -1.941499      2.002650
  C      -3.072815     -2.629485      1.432980
  C      -3.459691     -3.259059      0.051278
  C      -2.333247     -3.262369     -0.987611
  C      -1.902737     -1.823898     -1.335748
  C      -2.031313     -0.885893     -0.116438
  C      -1.889003     -1.662050      1.196536
  C      -9.341386     -1.748224     11.222172
  C      -9.463409     -2.509765      9.902353
  C      -8.104345     -2.955780      9.395843
  O      -8.298041     -3.763932      8.209888
  C      -7.307579     -3.705417      7.267241
  O      -6.273192     -3.052535      7.399917
  N      -7.671446     -4.422132      6.172663
  C      -6.738067     -4.941310      5.179815
  C      -7.037835     -4.581586      3.712532
  C      -8.218665     -5.410353      3.162396
  C      -8.727859     -4.826173      1.844472
  C      -9.414312     -3.464537      2.088887
  C      -8.896478     -2.802818      3.377998
  C      -7.404634     -3.068927      3.585875
  C      -2.062719      3.740824      6.831918
  C      -2.759742      2.386267      6.713247
  C      -1.783722      1.299277      6.314783
  O      -2.511830      0.046553      6.251764
  C      -1.790805     -1.020303      5.786409
  O      -0.801975     -0.922345      5.071209
  N      -2.390749     -2.215897      6.210015
  C      -1.842283     -3.454247      5.680281
  C      -2.290304     -4.693067      6.512062
  C      -2.642925     -4.363154      7.979802
  C      -1.387093     -4.152782      8.827983
  C      -0.609017     -5.476875      8.996799
  C      -0.928318     -6.455409      7.853275
  C      -1.102376     -5.716386      6.523168
  H      -0.851867      3.507260      3.012992
  H      -0.284313      2.967826      1.416825
  H      -0.943706      1.788213      2.567657
  H      -2.618198      2.395738      0.729777
  H      -2.567074      4.077520      1.267267
  H      -4.552967      3.003471      2.205550
  H      -3.407859      3.330530      3.546336
  H      -3.289441     -0.818025      3.390119
  H      -5.076129     -1.682120      1.230658
  H      -4.760279     -2.808106      2.561084
  H      -3.871922     -4.266536      0.207200
  H      -4.290731     -2.670880     -0.370347
  H      -2.666336     -3.793014     -1.893386
  H      -1.464260     -3.821243     -0.611380
  H      -0.861646     -1.833773     -1.695291
  H      -2.516268     -1.437479     -2.164750
  H      -3.012223     -0.384802     -0.129526
  H      -1.278078     -0.084962     -0.171585
  H      -0.960800     -2.255755      1.169758
  H      -1.767370     -0.984558      2.053816
  H      -8.711858     -0.852661     11.109161
  H      -8.891564     -2.376906     12.005448
  H     -10.327010     -1.420982     11.580507
  H      -9.939071     -1.873486      9.139162
  H     -10.108889     -3.392919     10.032902
  H      -7.585824     -3.573556     10.147805
  H      -7.457834     -2.101961      9.150107
  H      -8.558139     -4.911885      6.265795
  H      -6.681019     -6.036127      5.290539
  H      -5.728933     -4.522392      5.375240
  H      -7.934713     -6.465491      3.053125
  H      -9.037239     -5.396807      3.903581
  H      -9.417171     -5.523142      1.344606
  H      -7.864253     -4.698350      1.172005
  H      -9.234356     -2.798670      1.230103
  H     -10.506153     -3.595920      2.155039
  H      -9.459800     -3.177945      4.247741
  H      -9.079426     -1.717565      3.346535
  H      -7.057714     -2.524444      4.473809
  H      -6.849954     -2.672208      2.724976
  H      -2.779038      4.529413      7.100191
  H      -1.588707      4.029088      5.880882
  H      -1.278498      3.722826      7.603678
  H      -3.237087      2.115604      7.668084
  H      -3.558814      2.433918      5.955785
  H      -0.966477      1.186750      7.046001
  H      -1.335864      1.507880      5.331216
  H      -3.676394     -2.515949      5.852792
  H      -0.754328     -3.360434      5.549609
  H      -2.184222     -3.795192      4.631080
  H      -3.299855     -3.485861      8.014272
  H      -3.232366     -5.205494      8.377790
  H      -0.753164     -3.399872      8.331051
  H      -1.648209     -3.731242      9.810265
  H      -0.866850     -5.946719      9.958972
  H       0.473775     -5.276625      9.026249
  H      -1.848621     -7.011424      8.092721
  H      -0.131956     -7.210093      7.760050
  H      -1.205287     -6.442227      5.705850
  H      -0.167459     -5.170085      6.315957
  N      -4.637155     -2.197109      5.111162
  H      -5.305150     -2.211269      5.906721
  H      -4.989552     -1.535337      4.407007
  H      -3.310321     -1.667886      5.396224
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.250902121072
  N      -2.760122     -3.622189      2.494649
  C      -1.753976     -4.587941      2.079794
  C      -1.882062     -5.895994      2.853088
  N      -3.277039     -6.118034      3.281799
  C      -4.153556     -6.450688      2.133499
  C      -5.591588     -6.205347      2.535192
  N      -5.735431     -4.839418      3.043935
  Mo     -4.053212     -4.153453      4.070027
  N      -3.495500     -5.148994      5.789049
  C      -3.730671     -6.578993      5.711747
  C      -3.354646     -7.178876      4.333408
  H      -4.797894     -6.790418      5.898383
  H      -3.186487     -7.123579      6.501881
  H      -4.106900     -7.919105      4.027060
  H      -2.385009     -7.699511      4.377449
  H      -6.236395     -6.401888      1.654835
  H      -5.877088     -6.973373      3.287397
  H      -3.874329     -5.786942      1.307261
  H      -3.996257     -7.496436      1.807488
  H      -0.717835     -4.214084      2.220581
  H      -1.846555     -4.811507      1.002912
  H      -1.272436     -5.865393      3.763299
  H      -1.514502     -6.746543      2.244326
  C      -1.032496      2.811333      2.198246
  C      -2.431189      3.044186      1.628219
  C      -3.539149      2.775001      2.634631
  O      -3.533425      1.390432      3.062424
  C      -4.230422      0.517965      2.275639
  O      -4.902286      0.827576      1.304691
  N      -4.107510     -0.748034      2.813636
  C      -4.340696     -1.921195      1.997225
  C      -3.080452     -2.624553      1.429457
  C      -3.475662     -3.246816      0.045783
  C      -2.355547     -3.245134     -0.999758
  C      -1.921560     -1.805654     -1.338808
  C      -2.035528     -0.877542     -0.110618
  C      -1.889206     -1.665994      1.194537
  C      -9.396591     -1.713527     11.193961
  C      -9.509324     -2.506535      9.892148
  C      -8.144172     -2.938800      9.390046
  O      -8.327491     -3.772642      8.220573
  C      -7.339686     -3.719185      7.276387
  O      -6.310493     -3.055386      7.396257
  N      -7.695610     -4.458315      6.193654
  C      -6.748932     -4.962716      5.206708
  C      -7.035598     -4.591484      3.739047
  C      -8.216042     -5.414206      3.177256
  C      -8.715189     -4.822989      1.858721
  C      -9.398864     -3.460235      2.104661
  C      -8.889374     -2.807818      3.401547
  C      -7.399747     -3.077995      3.618653
  C      -2.091419      3.751127      6.753119
  C      -2.766795      2.382138      6.688491
  C      -1.779971      1.301361      6.299147
  O      -2.486612      0.035699      6.283850
  C      -1.758126     -1.030489      5.828859
  O      -0.749590     -0.929690      5.143205
  N      -2.379868     -2.220177      6.226885
  C      -1.816667     -3.453221      5.694878
  C      -2.267407     -4.702141      6.510575
  C      -2.628688     -4.386960      7.979169
  C      -1.377727     -4.178829      8.834773
  C      -0.594301     -5.501209      8.993767
  C      -0.905298     -6.472175      7.841354
  C      -1.078092     -5.723688      6.516464
  H      -0.824053      3.500696      3.031354
  H      -0.260206      2.967326      1.431984
  H      -0.924137      1.784719      2.576874
  H      -2.598361      2.408532      0.744829
  H      -2.537022      4.087744      1.288029
  H      -4.528278      3.018813      2.223869
  H      -3.381127      3.343630      3.562838
  H      -3.270241     -0.812806      3.391880
  H      -5.062763     -1.640167      1.221787
  H      -4.784786     -2.776851      2.552652
  H      -3.886497     -4.255198      0.200225
  H      -4.309346     -2.657243     -0.368409
  H      -2.695003     -3.767470     -1.907946
  H      -1.486122     -3.809463     -0.632756
  H      -0.883627     -1.817057     -1.707219
  H      -2.540207     -1.409162     -2.159191
  H      -3.013618     -0.370615     -0.112649
  H      -1.278001     -0.080643     -0.164499
  H      -0.965544     -2.265696      1.155271
  H      -1.756818     -0.996514      2.056507
  H      -8.784066     -0.809337     11.058476
  H      -8.931949     -2.315807     11.989240
  H     -10.386582     -1.396495     11.549327
  H      -9.999616     -1.896880      9.116593
  H     -10.138025     -3.398208     10.044951
  H      -7.612147     -3.531705     10.152509
  H      -7.513695     -2.078458      9.125810
  H      -8.574073     -4.961091      6.291989
  H      -6.688004     -6.058573      5.306400
  H      -5.744190     -4.543409      5.420276
  H      -7.934901     -6.469910      3.066756
  H      -9.039112     -5.400631      3.913305
  H      -9.403074     -5.515244      1.350450
  H      -7.847082     -4.694298      1.192177
  H      -9.210091     -2.790436      1.250858
  H     -10.491642     -3.588190      2.161354
  H      -9.459893     -3.187596      4.264454
  H      -9.070105     -1.722055      3.375472
  H      -7.057247     -2.539043      4.511296
  H      -6.838822     -2.676320      2.763976
  H      -2.814801      4.535150      7.015709
  H      -1.643719      4.020064      5.783799
  H      -1.289628      3.768347      7.506573
  H      -3.218535      2.130938      7.661029
  H      -3.583748      2.394498      5.949317
  H      -0.947641      1.223794      7.017570
  H      -1.354389      1.491011      5.301987
  H      -3.680662     -2.528176      5.863870
  H      -0.727142     -3.351838      5.585444
  H      -2.144551     -3.775603      4.642079
  H      -3.290846     -3.513623      8.017645
  H      -3.215657     -5.235540      8.367543
  H      -0.744809     -3.418543      8.347972
  H      -1.644476     -3.768386      9.820187
  H      -0.851716     -5.980496      9.951354
  H       0.487445     -5.296099      9.027613
  H      -1.823414     -7.034939      8.073198
  H      -0.104827     -7.222139      7.745353
  H      -1.178166     -6.442226      5.692229
  H      -0.143662     -5.174169      6.315660
  N      -4.647798     -2.203301      5.112669
  H      -5.334324     -2.202565      5.889867
  H      -4.960506     -1.534874      4.395511
  H      -3.317423     -1.678467      5.411477
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.260859290653
  N      -2.775779     -3.630084      2.479128
  C      -1.769448     -4.590229      2.049809
  C      -1.878344     -5.895013      2.829021
  N      -3.268353     -6.122947      3.268594
  C      -4.159376     -6.456652      2.132133
  C      -5.592598     -6.216850      2.556340
  N      -5.730699     -4.854122      3.077890
  Mo     -4.040518     -4.166860      4.067139
  N      -3.464087     -5.155162      5.774427
  C      -3.705618     -6.584615      5.700607
  C      -3.331668     -7.183866      4.321799
  H      -4.773406     -6.792064      5.887709
  H      -3.162094     -7.131255      6.489774
  H      -4.077987     -7.932509      4.021264
  H      -2.356790     -7.694611      4.362283
  H      -6.249510     -6.406326      1.683967
  H      -5.868465     -6.989411      3.307286
  H      -3.897125     -5.789564      1.302925
  H      -4.003245     -7.501019      1.801685
  H      -0.733599     -4.209803      2.171829
  H      -1.877645     -4.818869      0.975004
  H      -1.262767     -5.856820      3.735060
  H      -1.508878     -6.744521      2.219626
  C      -0.997415      2.803382      2.211624
  C      -2.397094      3.049835      1.650080
  C      -3.502534      2.784599      2.660377
  O      -3.502196      1.398549      3.084734
  C      -4.213566      0.534887      2.300857
  O      -4.897844      0.855756      1.341995
  N      -4.083012     -0.737568      2.818641
  C      -4.337982     -1.900574      1.992308
  C      -3.088888     -2.620136      1.424157
  C      -3.496127     -3.234969      0.039365
  C      -2.385055     -3.228004     -1.015571
  C      -1.948230     -1.787666     -1.346658
  C      -2.043374     -0.870142     -0.109039
  C      -1.889896     -1.671854      1.187275
  C      -9.456654     -1.669685     11.158412
  C      -9.557228     -2.496525      9.876906
  C      -8.185241     -2.914059      9.381044
  O      -8.355881     -3.776125      8.230232
  C      -7.370001     -3.729390      7.285423
  O      -6.346998     -3.053453      7.391559
  N      -7.716364     -4.493645      6.216639
  C      -6.758205     -4.984604      5.234733
  C      -7.033710     -4.603440      3.766763
  C      -8.213400     -5.422220      3.195988
  C      -8.705123     -4.826787      1.876615
  C      -9.387541     -3.463461      2.122827
  C      -8.885414     -2.817732      3.425670
  C      -7.397284     -3.089938      3.650563
  C      -2.129728      3.758096      6.692273
  C      -2.781713      2.376365      6.672392
  C      -1.782532      1.304153      6.289744
  O      -2.466747      0.027020      6.314629
  C      -1.729338     -1.037531      5.868795
  O      -0.700737     -0.930795      5.215036
  N      -2.370844     -2.222503      6.238584
  C      -1.791160     -3.450480      5.706576
  C      -2.243670     -4.709253      6.506315
  C      -2.612960     -4.408047      7.975605
  C      -1.366546     -4.200909      8.837883
  C      -0.576423     -5.520601      8.987467
  C      -0.878968     -6.484778      7.827001
  C      -1.051921     -5.727921      6.506931
  H      -0.780447      3.484950      3.048861
  H      -0.227709      2.959962      1.442945
  H      -0.894162      1.773333      2.582150
  H      -2.573549      2.420709      0.763781
  H      -2.496531      4.096047      1.316178
  H      -4.491790      3.034251      2.253854
  H      -3.337186      3.351253      3.588251
  H      -3.244303     -0.814652      3.393332
  H      -5.047264     -1.594292      1.214706
  H      -4.808827     -2.743127      2.545132
  H      -3.904374     -4.244628      0.193002
  H      -4.333882     -2.644534     -0.365047
  H      -2.733620     -3.741737     -1.925158
  H      -1.514497     -3.797945     -0.660022
  H      -0.914689     -1.800729     -1.727014
  H      -2.574420     -1.380723     -2.156088
  H      -3.018098     -0.356840     -0.096514
  H      -1.281019     -0.077982     -0.163303
  H      -0.971908     -2.278539      1.132132
  H      -1.743062     -1.011272      2.053774
  H      -8.862498     -0.757250     10.998800
  H      -8.977708     -2.242872     11.966574
  H     -10.451708     -1.363773     11.509221
  H     -10.061716     -1.916426      9.087933
  H     -10.167662     -3.396450     10.053542
  H      -7.640079     -3.479487     10.154949
  H      -7.571752     -2.047956      9.096284
  H      -8.586390     -5.008934      6.321936
  H      -6.694687     -6.081350      5.324030
  H      -5.757847     -4.565373      5.464119
  H      -7.934276     -6.478355      3.085138
  H      -9.039672     -5.408121      3.928256
  H      -9.391363     -5.516324      1.362517
  H      -7.833774     -4.697190      1.214481
  H      -9.191685     -2.790826      1.272907
  H     -10.480915     -3.589218      2.171897
  H      -9.461298     -3.201231      4.283252
  H      -9.064769     -1.731673      3.403505
  H      -7.059440     -2.554205      4.546537
  H      -6.831844     -2.683945      2.800793
  H      -2.861419      4.535617      6.951076
  H      -1.705161      4.011945      5.708596
  H      -1.314000      3.806352      7.429197
  H      -3.210724      2.140559      7.659021
  H      -3.612786      2.357080      5.949680
  H      -0.938056      1.258754      6.996417
  H      -1.376434      1.478526      5.281888
  H      -3.686261     -2.540117      5.870152
  H      -0.700414     -3.340378      5.621952
  H      -2.104082     -3.753378      4.650284
  H      -3.280397     -3.538710      8.017530
  H      -3.197080     -5.262507      8.355405
  H      -0.735743     -3.432867      8.360707
  H      -1.639080     -3.801465      9.826179
  H      -0.832461     -6.008944      9.940794
  H       0.504043     -5.309580      9.024880
  H      -1.794293     -7.054750      8.051975
  H      -0.073759     -7.229258      7.728146
  H      -1.149317     -6.439950      5.676655
  H      -0.118592     -5.174634      6.311484
  N      -4.654831     -2.212263      5.114380
  H      -5.357134     -2.197262      5.875293
  H      -4.927885     -1.535051      4.388531
  H      -3.325535     -1.690456      5.425367
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.270132053884
  N      -2.790274     -3.638902      2.460744
  C      -1.785055     -4.594245      2.015934
  C      -1.873541     -5.895274      2.801914
  N      -3.257732     -6.129099      3.254773
  C      -4.164512     -6.463910      2.131439
  C      -5.592487     -6.230058      2.578296
  N      -5.726055     -4.870348      3.112065
  Mo     -4.026295     -4.181639      4.061966
  N      -3.430553     -5.160670      5.758294
  C      -3.677593     -6.589913      5.688989
  C      -3.305584     -7.189257      4.310043
  H      -4.745806     -6.793565      5.876870
  H      -3.134321     -7.137695      6.477512
  H      -4.045527     -7.946862      4.016042
  H      -2.325283     -7.689439      4.347054
  H      -6.260745     -6.413364      1.713777
  H      -5.858179     -7.006999      3.328142
  H      -3.920050     -5.793454      1.299442
  H      -4.010271     -7.506961      1.796344
  H      -0.749784     -4.207284      2.117822
  H      -1.910350     -4.828646      0.943761
  H      -1.250546     -5.848066      3.702618
  H      -1.503039     -6.744052      2.191925
  C      -0.957781      2.793290      2.221031
  C      -2.360612      3.055823      1.675079
  C      -3.459417      2.792127      2.693079
  O      -3.463808      1.403389      3.109840
  C      -4.191864      0.550511      2.329789
  O      -4.891519      0.884333      1.386218
  N      -4.054244     -0.728898      2.825446
  C      -4.334108     -1.880286      1.988152
  C      -3.098223     -2.616901      1.416947
  C      -3.521897     -3.224046      0.032298
  C      -2.423055     -3.211547     -1.035176
  C      -1.983756     -1.770519     -1.359452
  C      -2.055480     -0.864154     -0.112080
  C      -1.891615     -1.679925      1.174312
  C      -9.528043     -1.615822     11.111043
  C      -9.611591     -2.479579      9.852910
  C      -8.231344     -2.880312      9.366286
  O      -8.385275     -3.773888      8.237142
  C      -7.399704     -3.734930      7.293215
  O      -6.384949     -3.044328      7.384861
  N      -7.733324     -4.527691      6.241016
  C      -6.765008     -5.006872      5.263884
  C      -7.031467     -4.617877      3.795678
  C      -8.210252     -5.434569      3.218689
  C      -8.697333     -4.837208      1.898503
  C      -9.379673     -3.473763      2.144371
  C      -8.883505     -2.832532      3.451517
  C      -7.396138     -3.104930      3.682279
  C      -2.167812      3.761756      6.653092
  C      -2.796919      2.369294      6.667629
  C      -1.784992      1.306527      6.290815
  O      -2.448393      0.019906      6.345905
  C      -1.701762     -1.042427      5.907573
  O      -0.653263     -0.927951      5.287661
  N      -2.361682     -2.223545      6.246046
  C      -1.764794     -3.446419      5.715456
  C      -2.218017     -4.714629      6.499543
  C      -2.594033     -4.426699      7.969579
  C      -1.351554     -4.219636      8.837423
  C      -0.553676     -5.535860      8.977615
  C      -0.848225     -6.493851      7.809909
  C      -1.023004     -5.729560      6.494364
  H      -0.728038      3.464305      3.063237
  H      -0.194234      2.952377      1.446813
  H      -0.858836      1.758714      2.579854
  H      -2.550457      2.436027      0.784956
  H      -2.454435      4.105668      1.351116
  H      -4.450179      3.049219      2.295337
  H      -3.282772      3.353245      3.622070
  H      -3.211858     -0.821168      3.392356
  H      -5.029849     -1.546291      1.209813
  H      -4.831358     -2.707836      2.539027
  H      -3.926573     -4.235225      0.186057
  H      -4.365237     -2.633192     -0.359528
  H      -2.783856     -3.716235     -1.945001
  H      -1.550722     -3.787593     -0.693954
  H      -0.956030     -1.785523     -1.755011
  H      -2.619778     -1.352714     -2.155510
  H      -3.026087     -0.343888     -0.081575
  H      -1.287819     -0.077378     -0.168588
  H      -0.980486     -2.294328      1.100007
  H      -1.726824     -1.029129      2.045031
  H      -8.954429     -0.695236     10.925489
  H      -9.035526     -2.155975     11.933623
  H     -10.529325     -1.322781     11.454885
  H     -10.129622     -1.933097      9.048904
  H     -10.201623     -3.387656     10.055175
  H      -7.673517     -3.414313     10.153273
  H      -7.636478     -2.008990      9.058765
  H      -8.594468     -5.055429      6.354642
  H      -6.699856     -6.104310      5.344127
  H      -5.768817     -4.587906      5.506617
  H      -7.932462     -6.491032      3.108147
  H      -9.038399     -5.419600      3.948631
  H      -9.382005     -5.525697      1.380991
  H      -7.824086     -4.706637      1.239097
  H      -9.178601     -2.799119      1.297335
  H     -10.473366     -3.598397      2.187740
  H      -9.462840     -3.219100      4.305294
  H      -9.062372     -1.746365      3.432188
  H      -7.062693     -2.570802      4.580572
  H      -6.828041     -2.694939      2.836058
  H      -2.908327      4.531899      6.908738
  H      -1.761293      4.004418      5.659103
  H      -1.342456      3.836269      7.376980
  H      -3.207975      2.144995      7.664522
  H      -3.637800      2.322848      5.957829
  H      -0.932406      1.288683      6.988745
  H      -1.392992      1.469894      5.275799
  H      -3.692442     -2.552132      5.872116
  H      -0.673455     -3.326800      5.658009
  H      -2.062255     -3.729399      4.655361
  H      -3.266541     -3.561246      8.014786
  H      -3.174950     -5.286659      8.341908
  H      -0.723909     -3.443562      8.369286
  H      -1.629550     -3.831107      9.828496
  H      -0.807197     -6.032934      9.927040
  H       0.525334     -5.318159      9.017544
  H      -1.760250     -7.071243      8.029065
  H      -0.037979     -7.232381      7.707867
  H      -1.118257     -6.435811      5.658846
  H      -0.091313     -5.172159      6.302974
  N      -4.656669     -2.223887      5.117145
  H      -5.372505     -2.195439      5.863534
  H      -4.889873     -1.535513      4.387190
  H      -3.331655     -1.703862      5.439068
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.279040192695
  N      -2.803853     -3.648782      2.439943
  C      -1.801036     -4.600274      1.979215
  C      -1.868310     -5.897047      2.772809
  N      -3.245959     -6.136786      3.241060
  C      -4.169119     -6.473235      2.131771
  C      -5.591560     -6.245388      2.600738
  N      -5.721602     -4.888378      3.145493
  Mo     -4.011174     -4.197559      4.054580
  N      -3.395727     -5.165062      5.741354
  C      -3.647170     -6.594543      5.677754
  C      -3.277183     -7.195027      4.299139
  H      -4.715564     -6.794954      5.867027
  H      -3.103438     -7.142274      6.465954
  H      -4.010370     -7.962078      4.012502
  H      -2.291321     -7.684038      4.332649
  H      -6.270228     -6.423880      1.743801
  H      -5.846753     -7.026343      3.349813
  H      -3.942555     -5.799823      1.297041
  H      -4.017252     -7.515191      1.792418
  H      -0.766671     -4.206975      2.060035
  H      -1.944536     -4.841100      0.910242
  H      -1.236764     -5.839550      3.667136
  H      -1.497547     -6.745532      2.162484
  C      -0.917514      2.780895      2.226036
  C      -2.324625      3.061125      1.700508
  C      -3.413903      2.797155      2.728651
  O      -3.422215      1.405228      3.135541
  C      -4.167992      0.563985      2.360458
  O      -4.884232      0.911172      1.433963
  N      -4.023524     -0.722441      2.833227
  C      -4.329763     -1.861197      1.984575
  C      -3.108712     -2.615323      1.407903
  C      -3.552617     -3.214964      0.024992
  C      -2.468866     -3.197053     -1.057586
  C      -2.027087     -1.755608     -1.376491
  C      -2.071400     -0.860397     -0.119754
  C      -1.894753     -1.690431      1.155935
  C      -9.609993     -1.557213     11.053534
  C      -9.672423     -2.459479      9.821467
  C      -8.282996     -2.840633      9.345504
  O      -8.416603     -3.767647      8.240671
  C      -7.429909     -3.736161      7.298769
  O      -6.425724     -3.028288      7.375592
  N      -7.747194     -4.560094      6.265654
  C      -6.769695     -5.029183      5.293262
  C      -7.028859     -4.634416      3.824821
  C      -8.207091     -5.449638      3.243681
  C      -8.691193     -4.851250      1.922880
  C      -9.373331     -3.487557      2.168382
  C      -8.881651     -2.849848      3.478812
  C      -7.394682     -3.122073      3.713961
  C      -2.199068      3.764000      6.637585
  C      -2.808308      2.363016      6.674569
  C      -1.784345      1.309122      6.303851
  O      -2.430724      0.015337      6.378256
  C      -1.675210     -1.044647      5.946030
  O      -0.607202     -0.921663      5.361927
  N      -2.352765     -2.222355      6.249865
  C      -1.738519     -3.440132      5.721748
  C      -2.191114     -4.717425      6.490718
  C      -2.572355     -4.442065      7.961640
  C      -1.333066     -4.233855      8.833703
  C      -0.526188     -5.545683      8.964584
  C      -0.813273     -6.498287      7.790599
  C      -0.991864     -5.727615      6.479265
  H      -0.672190      3.439100      3.073829
  H      -0.162526      2.944195      1.444408
  H      -0.822450      1.740996      2.570208
  H      -2.530519      2.452603      0.806148
  H      -2.413211      4.115147      1.388882
  H      -4.407050      3.062363      2.342650
  H      -3.223824      3.350523      3.659422
  H      -3.175603     -0.830815      3.388896
  H      -5.011317     -1.498370      1.206667
  H      -4.852336     -2.672420      2.534003
  H      -3.952948     -4.227770      0.180120
  H      -4.402771     -2.624252     -0.351914
  H      -2.844632     -3.692458     -1.966411
  H      -1.594446     -3.779854     -0.733241
  H      -1.006531     -1.773035     -1.789919
  H      -2.674568     -1.326833     -2.157253
  H      -3.036958     -0.332506     -0.068870
  H      -1.297983     -0.079622     -0.180273
  H      -0.991693     -2.313141      1.060066
  H      -1.709065     -1.049858      2.030142
  H      -9.059332     -0.628642     10.840514
  H      -9.104136     -2.060804     11.891022
  H     -10.618255     -1.279309     11.389292
  H     -10.203796     -1.950180      9.001965
  H     -10.239739     -3.375487     10.050976
  H      -7.712620     -3.339659     10.146212
  H      -7.708659     -1.964545      9.013433
  H      -8.598829     -5.100531      6.388635
  H      -6.703461     -6.127097      5.366215
  H      -5.777419     -4.610446      5.546982
  H      -7.930721     -6.506477      3.133631
  H      -9.036161     -5.433286      3.972352
  H      -9.374909     -5.539260      1.403546
  H      -7.816957     -4.720148      1.264953
  H      -9.167975     -2.811405      1.323656
  H     -10.467252     -3.611101      2.207384
  H      -9.463310     -3.238925      4.329777
  H      -9.060104     -1.763607      3.461837
  H      -7.065202     -2.589344      4.614399
  H      -6.824688     -2.708193      2.870759
  H      -2.948180      4.526813      6.890011
  H      -1.803719      3.999992      5.637576
  H      -1.368947      3.858609      7.353620
  H      -3.208157      2.146042      7.677590
  H      -3.654127      2.295367      5.972343
  H      -0.928092      1.312788      6.997398
  H      -1.399721      1.465641      5.285132
  H      -3.700865     -2.563620      5.869427
  H      -0.647409     -3.310366      5.692664
  H      -2.020004     -3.703641      4.657319
  H      -3.249841     -3.580513      8.010123
  H      -3.149419     -5.307333      8.327696
  H      -0.709766     -3.449500      8.373764
  H      -1.615972     -3.855980      9.827459
  H      -0.775817     -6.051082      9.910584
  H       0.551168     -5.320390      9.005823
  H      -1.721369     -7.083422      8.005267
  H       0.002340     -7.230350      7.685011
  H      -1.085437     -6.428906      5.639338
  H      -0.062433     -5.165641      6.290475
  N      -4.653883     -2.237684      5.120523
  H      -5.382048     -2.196632      5.853308
  H      -4.846578     -1.536299      4.390515
  H      -3.334699     -1.717554      5.452953
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.288044333000
  N      -2.816686     -3.659760      2.417532
  C      -1.817212     -4.608481      1.941546
  C      -1.863621     -5.900611      2.743240
  N      -3.234379     -6.146123      3.227885
  C      -4.173551     -6.485072      2.132846
  C      -5.590477     -6.262970      2.622425
  N      -5.717908     -4.908232      3.176330
  Mo     -3.996617     -4.214297      4.044898
  N      -3.362072     -5.167973      5.724126
  C      -3.616487     -6.598196      5.667299
  C      -3.248387     -7.201090      4.289640
  H      -4.684814     -6.796265      5.858374
  H      -3.071620     -7.144517      6.455644
  H      -3.974556     -7.977847      4.011020
  H      -2.256982     -7.678603      4.319840
  H      -6.278353     -6.438280      1.772548
  H      -5.835289     -7.047355      3.371187
  H      -3.964086     -5.809418      1.295420
  H      -4.024174     -7.526254      1.790114
  H      -0.784043     -4.209416      2.001545
  H      -1.978896     -4.856120      0.876207
  H      -1.223222     -5.832098      3.630662
  H      -1.493090     -6.749268      2.133015
  C      -0.880433      2.766891      2.226625
  C      -2.292056      3.064897      1.723691
  C      -3.370341      2.799467      2.762938
  O      -3.381470      1.404373      3.159468
  C      -4.144117      0.574422      2.389927
  O      -4.876817      0.934253      1.480997
  N      -3.993352     -0.718641      2.840551
  C      -4.325590     -1.844344      1.980710
  C      -3.120080     -2.615635      1.397193
  C      -3.586273     -3.208142      0.017366
  C      -2.519414     -3.185045     -1.081583
  C      -2.075350     -1.743410     -1.396585
  C      -2.090485     -0.858795     -0.131563
  C      -1.899750     -1.702453      1.133233
  C      -9.691073     -1.499012     10.992254
  C      -9.732403     -2.438311      9.787258
  C      -8.334632     -2.799884      9.320736
  O      -8.447798     -3.759222      8.241139
  C      -7.459225     -3.735038      7.301545
  O      -6.466209     -3.009921      7.363941
  N      -7.758920     -4.589936      6.288785
  C      -6.773596     -5.050960      5.320822
  C      -7.026556     -4.652652      3.851832
  C      -8.204188     -5.467030      3.267868
  C      -8.685685     -4.868719      1.946059
  C      -9.367364     -3.504407      2.190103
  C      -8.879548     -2.868765      3.502882
  C      -7.392933     -3.140843      3.742158
  C      -2.217113      3.766589      6.647468
  C      -2.812896      2.359962      6.693630
  C      -1.779362      1.312603      6.329488
  O      -2.414564      0.014408      6.412397
  C      -1.651049     -1.043432      5.985103
  O      -0.563910     -0.911625      5.439204
  N      -2.346065     -2.217798      6.250703
  C      -1.714843     -3.430807      5.726085
  C      -2.165819     -4.716726      6.480698
  C      -2.552053     -4.452708      7.952223
  C      -1.315878     -4.241424      8.827952
  C      -0.498712     -5.547761      8.950909
  C      -0.777826     -6.496412      7.771810
  C      -0.961274     -5.721016      6.463895
  H      -0.618549      3.411138      3.080082
  H      -0.135126      2.935618      1.436959
  H      -0.788887      1.721427      2.554553
  H      -2.514861      2.468379      0.825231
  H      -2.375755      4.123121      1.425262
  H      -4.366248      3.072381      2.389830
  H      -3.166574      3.344452      3.695456
  H      -3.139178     -0.842524      3.383367
  H      -4.992330     -1.453103      1.203788
  H      -4.871973     -2.638561      2.528891
  H      -3.981822     -4.222569      0.174806
  H      -4.443823     -2.618017     -0.343287
  H      -2.911642     -3.671337     -1.988351
  H      -1.642877     -3.774911     -0.775623
  H      -1.062877     -1.763401     -1.829142
  H      -2.734931     -1.304233     -2.161184
  H      -3.050381     -0.323245     -0.059569
  H      -1.311417     -0.084070     -0.197283
  H      -1.005306     -2.333156      1.015080
  H      -1.692142     -1.071644      2.009748
  H      -9.163403     -0.563947     10.751455
  H      -9.172546     -1.965575     11.843272
  H     -10.705694     -1.236366     11.320914
  H     -10.276444     -1.966618      8.953740
  H     -10.277003     -3.360694     10.044485
  H      -7.752481     -3.263639     10.133976
  H      -7.780657     -1.920472      8.963799
  H      -8.601086     -5.142328      6.421664
  H      -6.706607     -6.149136      5.388773
  H      -5.785106     -4.632387      5.583474
  H      -7.929196     -6.524322      3.158961
  H      -9.033952     -5.448703      3.995511
  H      -9.368774     -5.556746      1.425995
  H      -7.810695     -4.737975      1.289133
  H      -9.157908     -2.827667      1.346929
  H     -10.461498     -3.626660      2.225271
  H      -9.463219     -3.259255      4.351735
  H      -9.057423     -1.782443      3.487109
  H      -7.067185     -2.608916      4.644307
  H      -6.820817     -2.724263      2.901615
  H      -2.973242      4.523632      6.896171
  H      -1.824400      4.000663      5.646047
  H      -1.387347      3.872995      7.362223
  H      -3.209514      2.146021      7.698543
  H      -3.658652      2.279432      5.992531
  H      -0.923646      1.330160      7.023464
  H      -1.395268      1.465946      5.310135
  H      -3.714610     -2.573875      5.861392
  H      -0.624804     -3.290681      5.725829
  H      -1.979424     -3.676185      4.656878
  H      -3.234877     -3.595310      8.003131
  H      -3.124532     -5.323223      8.313057
  H      -0.697863     -3.448786      8.375276
  H      -1.603808     -3.873347      9.823905
  H      -0.743739     -6.060628      9.894037
  H       0.576721     -5.313813      8.993011
  H      -1.681433     -7.089666      7.982925
  H       0.043638     -7.221439      7.663298
  H      -1.052850     -6.418541      5.620579
  H      -0.034659     -5.153959      6.276725
  N      -4.648291     -2.253174      5.123506
  H      -5.388722     -2.200399      5.842470
  H      -4.799318     -1.537590      4.396923
  H      -3.334783     -1.730127      5.467218
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.297589873158
  N      -2.829243     -3.671679      2.393812
  C      -1.833558     -4.618558      1.903914
  C      -1.860448     -5.905891      2.713695
  N      -3.224315     -6.156580      3.214863
  C      -4.178827     -6.498504      2.133876
  C      -5.590291     -6.281611      2.642475
  N      -5.715788     -4.928764      3.203915
  Mo     -3.983586     -4.231172      4.033091
  N      -3.331072     -5.169110      5.706700
  C      -3.587379     -6.600485      5.657250
  C      -3.221259     -7.207035      4.281057
  H      -4.655491     -6.796815      5.850326
  H      -3.040995     -7.144415      6.446152
  H      -3.940621     -7.993232      4.010948
  H      -2.224628     -7.673371      4.308098
  H      -6.286351     -6.455079      1.799153
  H      -5.825027     -7.068908      3.391276
  H      -3.985301     -5.821184      1.293917
  H      -4.032091     -7.539206      1.788496
  H      -0.801811     -4.214467      1.944406
  H      -2.012394     -4.872982      0.842392
  H      -1.211382     -5.826321      3.594063
  H      -1.490644     -6.755155      2.103940
  C      -0.841244      2.747105      2.228904
  C      -2.256322      3.064246      1.748036
  C      -3.324392      2.798027      2.797499
  O      -3.340523      1.399758      3.182921
  C      -4.119426      0.582045      2.418153
  O      -4.866301      0.954856      1.525928
  N      -3.964876     -0.717553      2.847468
  C      -4.322099     -1.829820      1.976440
  C      -3.132024     -2.617279      1.385264
  C      -3.620324     -3.202162      0.008826
  C      -2.570216     -3.173684     -1.105784
  C      -2.123868     -1.731862     -1.417090
  C      -2.110634     -0.857792     -0.144569
  C      -1.906246     -1.714918      1.109069
  C      -9.765901     -1.446605     10.933265
  C      -9.787783     -2.419042      9.754304
  C      -8.383014     -2.763337      9.296054
  O      -8.477288     -3.751606      8.240640
  C      -7.485905     -3.734221      7.303586
  O      -6.503538     -2.993548      7.353499
  N      -7.768444     -4.616979      6.310492
  C      -6.777054     -5.071578      5.345889
  C      -7.025258     -4.671487      3.876274
  C      -8.202368     -5.485671      3.291052
  C      -8.681937     -4.888544      1.967964
  C      -9.363110     -3.523413      2.209734
  C      -8.878178     -2.888373      3.523826
  C      -7.391744     -3.160161      3.766356
  C      -2.230298      3.771882      6.667236
  C      -2.815662      2.360950      6.718499
  C      -1.774585      1.318803      6.359636
  O      -2.401531      0.017526      6.446863
  C      -1.630637     -1.038009      6.023212
  O      -0.525796     -0.896346      5.516447
  N      -2.342224     -2.209279      6.248136
  C      -1.694937     -3.418348      5.727909
  C      -2.143540     -4.712297      6.469400
  C      -2.534583     -4.457865      7.941176
  C      -1.301465     -4.241783      8.820083
  C      -0.473404     -5.541919      8.936983
  C      -0.744120     -6.488116      7.753965
  C      -0.932864     -5.709728      6.448535
  H      -0.562478      3.376810      3.087794
  H      -0.105118      2.920676      1.431743
  H      -0.754814      1.696155      2.540346
  H      -2.495988      2.480232      0.845596
  H      -2.333673      4.126596      1.462853
  H      -4.322290      3.080109      2.436831
  H      -3.107145      3.333565      3.732162
  H      -3.105040     -0.856957      3.377700
  H      -4.973789     -1.411254      1.201032
  H      -4.890569     -2.606630      2.523570
  H      -4.011291     -4.218174      0.168100
  H      -4.484861     -2.612449     -0.335431
  H      -2.978586     -3.650908     -2.010253
  H      -1.692009     -3.770705     -0.818156
  H      -1.119614     -1.754141     -1.868153
  H      -2.794880     -1.282733     -2.165717
  H      -3.064659     -0.315095     -0.052118
  H      -1.326298     -0.088758     -0.215105
  H      -1.020524     -2.352935      0.969177
  H      -1.677391     -1.093732      1.987308
  H      -9.258826     -0.507196     10.666621
  H      -9.236882     -1.878746     11.795879
  H     -10.785871     -1.197469     11.255732
  H     -10.342406     -1.982307      8.908837
  H     -10.312001     -3.345616     10.037459
  H      -7.791176     -3.194500     10.120093
  H      -7.847091     -1.882435      8.916023
  H      -8.601797     -5.179935      6.452934
  H      -6.709603     -6.169872      5.410622
  H      -5.792213     -4.653228      5.615472
  H      -7.928723     -6.543486      3.183877
  H      -9.032478     -5.464852      4.018074
  H      -9.364663     -5.577170      1.448261
  H      -7.806529     -4.758787      1.311467
  H      -9.150155     -2.846903      1.367310
  H     -10.457421     -3.644412      2.241953
  H      -9.463215     -3.279294      4.371478
  H      -9.055489     -1.801981      3.508210
  H      -7.068975     -2.628065      4.669379
  H      -6.817775     -2.742368      2.927597
  H      -2.992133      4.524078      6.913116
  H      -1.838389      4.005749      5.665518
  H      -1.401682      3.886592      7.382028
  H      -3.210673      2.148577      7.724333
  H      -3.660470      2.271104      6.017125
  H      -0.920172      1.346319      7.054939
  H      -1.389401      1.470739      5.340419
  H      -3.734137     -2.581839      5.847407
  H      -0.606796     -3.268016      5.756241
  H      -1.941828     -3.647374      4.653960
  H      -3.222946     -3.604781      7.993479
  H      -3.101988     -5.333368      8.297979
  H      -0.689245     -3.441330      8.373452
  H      -1.594402     -3.882151      9.817640
  H      -0.713651     -6.061105      9.877847
  H       0.599927     -5.298778      8.979792
  H      -1.642919     -7.089556      7.962325
  H       0.083437     -7.205853      7.643417
  H      -1.021946     -6.404708      5.602806
  H      -0.009472     -5.137223      6.262300
  N      -4.640586     -2.269510      5.125595
  H      -5.393233     -2.205830      5.830499
  H      -4.749647     -1.539211      4.405655
  H      -3.332543     -1.740436      5.480940
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.306442273881
  N      -2.841767     -3.681859      2.372109
  C      -1.849932     -4.626446      1.867600
  C      -1.855927     -5.908739      2.685158
  N      -3.212622     -6.165129      3.202516
  C      -4.182400     -6.509582      2.135913
  C      -5.587873     -6.298221      2.664257
  N      -5.710873     -4.947642      3.234463
  Mo     -3.968885     -4.246776      4.023304
  N      -3.297734     -5.170325      5.689629
  C      -3.556656     -6.602580      5.647137
  C      -3.192292     -7.211801      4.272126
  H      -4.624648     -6.796843      5.841932
  H      -3.009076     -7.144794      6.436342
  H      -3.904332     -8.007455      4.009988
  H      -2.190404     -7.666539      4.295692
  H      -6.292520     -6.468871      1.827815
  H      -5.812497     -7.088848      3.412477
  H      -4.005521     -5.830188      1.293923
  H      -4.038356     -7.549594      1.787338
  H      -0.820171     -4.216850      1.887619
  H      -2.046481     -4.888076      0.810437
  H      -1.198439     -5.817785      3.558338
  H      -1.486235     -6.758264      2.075734
  C      -0.801245      2.728916      2.233641
  C      -2.218802      3.065978      1.774346
  C      -3.277450      2.798092      2.832824
  O      -3.298316      1.396695      3.206849
  C      -4.093936      0.591211      2.447812
  O      -4.856012      0.976930      1.573834
  N      -3.934191     -0.714660      2.854218
  C      -4.317922     -1.813395      1.973645
  C      -3.144744     -2.618279      1.374578
  C      -3.658156     -3.197120      0.003617
  C      -2.628279     -3.162764     -1.129395
  C      -2.180956     -1.720694     -1.438602
  C      -2.135146     -0.857309     -0.159422
  C      -1.914012     -1.727750      1.082214
  C      -9.853447     -1.393451     10.865426
  C      -9.851154     -2.402195      9.717156
  C      -8.438548     -2.723473      9.266599
  O      -8.509394     -3.743200      8.239261
  C      -7.515354     -3.731755      7.305130
  O      -6.546272     -2.972670      7.339926
  N      -7.777407     -4.644972      6.334587
  C      -6.778901     -5.091736      5.373930
  C      -7.021587     -4.689289      3.903610
  C      -8.197869     -5.503311      3.316353
  C      -8.675368     -4.906961      1.992135
  C      -9.356368     -3.541254      2.231992
  C      -8.875058     -2.907423      3.547928
  C      -7.388838     -3.178584      3.794223
  C      -2.241377      3.774275      6.680020
  C      -2.815941      2.359146      6.740224
  C      -1.767627      1.321844      6.387055
  O      -2.385671      0.017491      6.482444
  C      -1.608142     -1.036310      6.062633
  O      -0.487472     -0.885793      5.594339
  N      -2.335941     -2.202785      6.248416
  C      -1.672386     -3.406968      5.731430
  C      -2.118480     -4.709427      6.458634
  C      -2.513744     -4.466266      7.930994
  C      -1.283438     -4.246079      8.812830
  C      -0.444122     -5.539793      8.921859
  C      -0.707118     -6.482542      7.734354
  C      -0.902024     -5.700245      6.432122
  H      -0.506248      3.342605      3.098622
  H      -0.073566      2.908352      1.430089
  H      -0.720844      1.672331      2.527262
  H      -2.474755      2.495719      0.867492
  H      -2.288976      4.132554      1.503443
  H      -4.276962      3.088813      2.483833
  H      -3.047810      3.324003      3.769734
  H      -3.068225     -0.869247      3.370288
  H      -4.953890     -1.367943      1.200216
  H      -4.908402     -2.570799      2.522280
  H      -4.042768     -4.215096      0.166371
  H      -4.531094     -2.609270     -0.322108
  H      -3.055173     -3.631163     -2.029912
  H      -1.747658     -3.766334     -0.862691
  H      -1.186828     -1.744863     -1.911326
  H      -2.865588     -1.261831     -2.168684
  H      -3.082390     -0.307413     -0.043709
  H      -1.345631     -0.094259     -0.237512
  H      -1.038433     -2.373386      0.918013
  H      -1.660890     -1.116394      1.960818
  H      -9.372484     -0.449367     10.568710
  H      -9.311475     -1.784458     11.739502
  H     -10.879332     -1.162431     11.182453
  H     -10.418406     -2.007085      8.859725
  H     -10.349882     -3.333170     10.030287
  H      -7.835059     -3.116031     10.101328
  H      -7.925299     -1.840836      8.860234
  H      -8.600266     -5.220025      6.487904
  H      -6.710473     -6.190159      5.434666
  H      -5.797909     -4.673246      5.651404
  H      -7.925262     -6.561521      3.210544
  H      -9.028481     -5.480529      4.042568
  H      -9.357464     -5.596084      1.472318
  H      -7.799441     -4.777707      1.336298
  H      -9.139699     -2.864530      1.390752
  H     -10.450835     -3.661215      2.260740
  H      -9.461703     -3.299436      4.393892
  H      -9.052085     -1.821002      3.532998
  H      -7.069606     -2.646794      4.698580
  H      -6.812945     -2.758597      2.957797
  H      -3.008607      4.521946      6.922792
  H      -1.851965      4.005864      5.676875
  H      -1.412823      3.898877      7.393202
  H      -3.207768      2.150299      7.747999
  H      -3.660792      2.258412      6.040125
  H      -0.913507      1.361149      7.082182
  H      -1.383090      1.470372      5.367053
  H      -3.748636     -2.590396      5.837516
  H      -0.586936     -3.246807      5.788072
  H      -1.903362     -3.616819      4.653259
  H      -3.207918     -3.617835      7.985802
  H      -3.075678     -5.347220      8.283071
  H      -0.677511     -3.437206      8.372967
  H      -1.580972     -3.896233      9.812479
  H      -0.678611     -6.066111      9.860170
  H       0.626989     -5.287227      8.964758
  H      -1.600851     -7.092375      7.939958
  H       0.126483     -7.192747      7.620757
  H      -0.989390     -6.391992      5.583531
  H       0.018098     -5.122363      6.246566
  N      -4.633144     -2.284608      5.129673
  H      -5.397076     -2.209877      5.820738
  H      -4.700818     -1.541519      4.417277
  H      -3.331380     -1.752174      5.495604
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.318584576071
  N      -2.850271     -3.687125      2.367475
  C      -1.856077     -4.628823      1.864662
  C      -1.859856     -5.910038      2.684355
  N      -3.215729     -6.173853      3.201422
  C      -4.178661     -6.527252      2.131041
  C      -5.589145     -6.324034      2.650740
  N      -5.721938     -4.973819      3.215327
  Mo     -3.984709     -4.256095      4.011432
  N      -3.311986     -5.167818      5.685245
  C      -3.559366     -6.601581      5.646974
  C      -3.188162     -7.214928      4.276229
  H      -4.626522     -6.803239      5.840114
  H      -3.009308     -7.135942      6.439975
  H      -3.892862     -8.017687      4.015767
  H      -2.182168     -7.660693      4.302834
  H      -6.287021     -6.502206      1.809835
  H      -5.812654     -7.116347      3.398246
  H      -3.998273     -5.848695      1.288635
  H      -4.024572     -7.566972      1.785729
  H      -0.826850     -4.217483      1.885693
  H      -2.051657     -4.890001      0.807258
  H      -1.205923     -5.813872      3.559606
  H      -1.484030     -6.759772      2.078697
  C      -0.836425      2.732099      2.229893
  C      -2.256832      3.062605      1.773644
  C      -3.311862      2.785569      2.833509
  O      -3.322777      1.382640      3.204854
  C      -4.114226      0.575942      2.440759
  O      -4.876331      0.962269      1.567904
  N      -3.953096     -0.731355      2.846349
  C      -4.331901     -1.827067      1.963124
  C      -3.154291     -2.627763      1.365769
  C      -3.658636     -3.213982     -0.003920
  C      -2.624529     -3.176073     -1.132663
  C      -2.184377     -1.731915     -1.443507
  C      -2.148170     -0.864354     -0.166908
  C      -1.927477     -1.731180      1.076719
  C      -9.755989     -1.330623     10.852151
  C      -9.789579     -2.346523      9.710776
  C      -8.389552     -2.694220      9.240696
  O      -8.490063     -3.719087      8.222092
  C      -7.505453     -3.728174      7.275261
  O      -6.526629     -2.980981      7.291447
  N      -7.788214     -4.648302      6.316967
  C      -6.795112     -5.106882      5.356647
  C      -7.034778     -4.715562      3.882155
  C      -8.206253     -5.536932      3.296108
  C      -8.680709     -4.950707      1.966280
  C      -9.363636     -3.583999      2.192586
  C      -8.887207     -2.937199      3.503936
  C      -7.402104     -3.205312      3.757137
  C      -2.174220      3.781917      6.818323
  C      -2.783681      2.380647      6.822446
  C      -1.747706      1.330222      6.474012
  O      -2.391781      0.036431      6.518683
  C      -1.616150     -1.014508      6.094367
  O      -0.489123     -0.865246      5.642748
  N      -2.356541     -2.181181      6.248202
  C      -1.697227     -3.386006      5.729024
  C      -2.136981     -4.693921      6.454268
  C      -2.533577     -4.452083      7.926870
  C      -1.303914     -4.222471      8.807557
  C      -0.454459     -5.509635      8.916275
  C      -0.712122     -6.455558      7.729986
  C      -0.913933     -5.676147      6.427284
  H      -0.544212      3.344646      3.096670
  H      -0.110093      2.918404      1.426444
  H      -0.748334      1.675580      2.520618
  H      -2.511987      2.493576      0.865578
  H      -2.333348      4.129436      1.505229
  H      -4.314163      3.070666      2.487486
  H      -3.084486      3.313512      3.770043
  H      -3.083430     -0.879097      3.358539
  H      -4.971747     -1.386951      1.189862
  H      -4.923375     -2.590968      2.506017
  H      -4.037102     -4.234011      0.161559
  H      -4.532874     -2.631316     -0.335157
  H      -3.044298     -3.648969     -2.034383
  H      -1.742169     -3.774619     -0.860555
  H      -1.188685     -1.751258     -1.913520
  H      -2.869115     -1.279393     -2.177604
  H      -3.098492     -0.317705     -0.057806
  H      -1.361928     -0.097925     -0.243782
  H      -1.046946     -2.372466      0.918083
  H      -1.682148     -1.116396      1.954878
  H      -9.263623     -0.396927     10.541469
  H      -9.206639     -1.725003     11.720186
  H     -10.772178     -1.079037     11.184819
  H     -10.363774     -1.946740      8.859937
  H     -10.300162     -3.266391     10.037632
  H      -7.780452     -3.091463     10.069516
  H      -7.868279     -1.821623      8.823116
  H      -8.615412     -5.215221      6.478435
  H      -6.722795     -6.204528      5.429840
  H      -5.813068     -4.684080      5.632459
  H      -7.929486     -6.594838      3.197909
  H      -9.040735     -5.513802      4.018195
  H      -9.360723     -5.644468      1.449660
  H      -7.802665     -4.826245      1.312181
  H      -9.144710     -2.914604      1.345883
  H     -10.458233     -3.704732      2.218117
  H      -9.476515     -3.321626      4.351679
  H      -9.066450     -1.851247      3.477908
  H      -7.083919     -2.664732      4.656309
  H      -6.821588     -2.797618      2.917768
  H      -2.930557      4.542323      7.056256
  H      -1.746542      4.029782      5.834527
  H      -1.366563      3.868059      7.560751
  H      -3.212303      2.155222      7.811643
  H      -3.608095      2.319906      6.094810
  H      -0.912502      1.334191      7.192630
  H      -1.331792      1.494773      5.468649
  H      -3.806455     -2.596800      5.816928
  H      -0.611718     -3.223262      5.783401
  H      -1.919628     -3.603219      4.649018
  H      -3.232265     -3.607625      7.980863
  H      -3.089426     -5.336488      8.279835
  H      -0.704147     -3.409367      8.366961
  H      -1.602490     -3.874144      9.807516
  H      -0.683794     -6.036999      9.855400
  H       0.614936     -5.249173      8.957880
  H      -1.601486     -7.071119      7.938026
  H       0.125813     -7.160859      7.616607
  H      -0.999031     -6.369803      5.579518
  H       0.002216     -5.092850      6.239078
  N      -4.648117     -2.302965      5.128570
  H      -5.429057     -2.234761      5.800116
  H      -4.695234     -1.546861      4.427266
  H      -3.313424     -1.740416      5.520690
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.321429817845
  N      -2.856193     -3.689594      2.359138
  C      -1.864946     -4.630179      1.846380
  C      -1.853679     -5.908024      2.671007
  N      -3.204653     -6.177209      3.197680
  C      -4.177029     -6.533286      2.136978
  C      -5.583434     -6.333293      2.669756
  N      -5.714138     -4.984649      3.241109
  Mo     -3.972005     -4.264173      4.010487
  N      -3.286385     -5.169164      5.677738
  C      -3.539716     -6.602448      5.643200
  C      -3.165211     -7.216437      4.274047
  H      -4.608246     -6.799687      5.832699
  H      -2.993678     -7.137764      6.438280
  H      -3.861997     -8.027297      4.017222
  H      -2.154691     -7.651565      4.300317
  H      -6.287173     -6.508285      1.833359
  H      -5.801004     -7.127929      3.416352
  H      -4.007963     -5.854410      1.292573
  H      -4.024471     -7.572822      1.790543
  H      -0.837275     -4.215169      1.852511
  H      -2.072927     -4.896619      0.792362
  H      -1.195053     -5.803711      3.541883
  H      -1.476278     -6.757300      2.065696
  C      -0.837752      2.730794      2.142468
  C      -2.266167      3.059435      1.710784
  C      -3.301555      2.794425      2.792858
  O      -3.303689      1.395698      3.180888
  C      -4.110185      0.581991      2.441202
  O      -4.893203      0.961836      1.583851
  N      -3.932560     -0.724258      2.841879
  C      -4.330167     -1.816992      1.961204
  C      -3.162973     -2.628582      1.361031
  C      -3.682208     -3.216424     -0.003386
  C      -2.662804     -3.171917     -1.145142
  C      -2.228462     -1.726228     -1.457143
  C      -2.169603     -0.864399     -0.177438
  C      -1.934949     -1.738095      1.058900
  C      -9.834349     -1.259914     10.777430
  C      -9.843909     -2.311435      9.668311
  C      -8.436730     -2.634136      9.201897
  O      -8.513745     -3.691371      8.214495
  C      -7.529872     -3.706431      7.267839
  O      -6.566530     -2.939098      7.262575
  N      -7.791552     -4.660885      6.337592
  C      -6.792286     -5.116005      5.382233
  C      -7.028244     -4.726744      3.905966
  C      -8.197534     -5.551733      3.320261
  C      -8.668337     -4.972935      1.985943
  C      -9.352427     -3.605257      2.203164
  C      -8.884699     -2.954596      3.515689
  C      -7.400169     -3.218135      3.778121
  C      -2.158919      3.758164      6.988504
  C      -2.775338      2.361860      6.913249
  C      -1.736742      1.320888      6.543277
  O      -2.383074      0.027874      6.547572
  C      -1.602625     -1.019053      6.118682
  O      -0.468390     -0.863487      5.687554
  N      -2.348694     -2.182909      6.254038
  C      -1.677349     -3.382180      5.733557
  C      -2.112355     -4.697450      6.447344
  C      -2.503893     -4.468215      7.923201
  C      -1.271796     -4.240482      8.800948
  C      -0.414871     -5.523941      8.894637
  C      -0.674666     -6.463133      7.703534
  C      -0.886806     -5.676438      6.406847
  H      -0.528544      3.348842      2.999328
  H      -0.126899      2.911054      1.323995
  H      -0.745182      1.676086      2.438361
  H      -2.539312      2.482696      0.812836
  H      -2.346226      4.123927      1.434290
  H      -4.310077      3.073741      2.460646
  H      -3.057850      3.334309      3.717912
  H      -3.053095     -0.873054      3.336750
  H      -4.961548     -1.364590      1.188110
  H      -4.933260     -2.567225      2.509758
  H      -4.050993     -4.239236      0.166548
  H      -4.564991     -2.640183     -0.322884
  H      -3.093426     -3.642356     -2.042988
  H      -1.776072     -3.770142     -0.886447
  H      -1.241262     -1.743395     -1.944690
  H      -2.926160     -1.270465     -2.176819
  H      -3.115733     -0.314072     -0.052046
  H      -1.381038     -0.101153     -0.261900
  H      -1.060344     -2.382872      0.884109
  H      -1.673742     -1.128500      1.936271
  H      -9.370026     -0.322819     10.435497
  H      -9.270403     -1.611523     11.654391
  H     -10.855932     -1.027160     11.107132
  H     -10.432785     -1.954937      8.808374
  H     -10.326561     -3.234777     10.026245
  H      -7.813168     -2.989358     10.038899
  H      -7.941566     -1.760676      8.755316
  H      -8.605639     -5.241304      6.515802
  H      -6.718389     -6.213513      5.455295
  H      -5.812855     -4.691352      5.663217
  H      -7.920444     -6.610128      3.228823
  H      -9.033747     -5.524330      4.040042
  H      -9.346523     -5.669803      1.471178
  H      -7.788760     -4.851333      1.333415
  H      -9.127581     -2.938580      1.355932
  H     -10.447159     -3.725588      2.221890
  H      -9.477619     -3.338575      4.361047
  H      -9.065959     -1.869095      3.486320
  H      -7.089816     -2.676042      4.678964
  H      -6.816291     -2.807600      2.942410
  H      -2.917949      4.512039      7.238198
  H      -1.701439      4.046571      6.029577
  H      -1.372674      3.806080      7.756875
  H      -3.228739      2.094503      7.880678
  H      -3.582802      2.338889      6.164895
  H      -0.908388      1.305641      7.269647
  H      -1.311951      1.512962      5.546564
  H      -3.803555     -2.604757      5.821267
  H      -0.593992     -3.212173      5.802902
  H      -1.893696     -3.584240      4.651699
  H      -3.205313     -3.626456      7.985612
  H      -3.055358     -5.356882      8.272348
  H      -0.678096     -3.420095      8.365776
  H      -1.568344     -3.903181      9.805247
  H      -0.634858     -6.059268      9.831448
  H       0.653264     -5.257744      8.930946
  H      -1.559980     -7.084264      7.912145
  H       0.166015     -7.163611      7.581193
  H      -0.975934     -6.364857      5.555293
  H       0.026680     -5.089785      6.216312
  N      -4.644290     -2.311149      5.136202
  H      -5.428909     -2.236902      5.802163
  H      -4.671836     -1.550181      4.438882
  H      -3.317917     -1.750668      5.530337
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.323877301656
  N      -2.857672     -3.696893      2.352641
  C      -1.874996     -4.640767      1.827414
  C      -1.848240     -5.915083      2.657700
  N      -3.192342     -6.191643      3.198733
  C      -4.174450     -6.557363      2.150453
  C      -5.577052     -6.358605      2.695137
  N      -5.705051     -5.008199      3.264264
  Mo     -3.959107     -4.279721      4.008044
  N      -3.261024     -5.175017      5.672797
  C      -3.520760     -6.607266      5.644147
  C      -3.134786     -7.224734      4.280484
  H      -4.592011     -6.798846      5.823278
  H      -2.983956     -7.141721      6.446190
  H      -3.815809     -8.050485      4.028411
  H      -2.116315     -7.640329      4.310027
  H      -6.286252     -6.535948      1.864040
  H      -5.787741     -7.151708      3.445366
  H      -4.016105     -5.883481      1.299983
  H      -4.022115     -7.598576      1.809014
  H      -0.847539     -4.225826      1.813918
  H      -2.100480     -4.912194      0.778104
  H      -1.183418     -5.801425      3.522556
  H      -1.469624     -6.764386      2.053035
  C      -0.896076      2.758421      2.054756
  C      -2.339697      3.077522      1.668690
  C      -3.340007      2.799760      2.780334
  O      -3.312444      1.400327      3.167709
  C      -4.124920      0.577123      2.444645
  O      -4.942790      0.950643      1.617261
  N      -3.921811     -0.728412      2.835098
  C      -4.330071     -1.819891      1.955675
  C      -3.169498     -2.638475      1.354172
  C      -3.699760     -3.234380     -0.003250
  C      -2.694685     -3.182131     -1.157135
  C      -2.272680     -1.733979     -1.474101
  C      -2.190840     -0.874764     -0.193858
  C      -1.942056     -1.752194      1.037046
  C      -9.903235     -1.126212     10.663594
  C      -9.891814     -2.224704      9.600984
  C      -8.480435     -2.522915      9.131029
  O      -8.534899     -3.623317      8.190395
  C      -7.553531     -3.655572      7.242002
  O      -6.608921     -2.866315      7.201394
  N      -7.791136     -4.659053      6.358000
  C      -6.788111     -5.119583      5.408759
  C      -7.019352     -4.741743      3.927221
  C      -8.189935     -5.569660      3.348076
  C      -8.653181     -5.008326      2.003668
  C      -9.328362     -3.632529      2.196863
  C      -8.869382     -2.968498      3.505632
  C      -7.388120     -3.233403      3.784647
  C      -2.121434      3.703335      7.260208
  C      -2.754958      2.329645      7.044810
  C      -1.719466      1.303706      6.626526
  O      -2.374023      0.017363      6.564805
  C      -1.588918     -1.025216      6.131800
  O      -0.450826     -0.865673      5.713094
  N      -2.337530     -2.188188      6.254619
  C      -1.656686     -3.382488      5.731710
  C      -2.082750     -4.705338      6.436271
  C      -2.459181     -4.487951      7.917946
  C      -1.219278     -4.260820      8.784957
  C      -0.351335     -5.538250      8.857076
  C      -0.621998     -6.472663      7.664829
  C      -0.855138     -5.680970      6.374852
  H      -0.566191      3.373535      2.905972
  H      -0.211868      2.950102      1.216338
  H      -0.785553      1.702806      2.340797
  H      -2.635705      2.502991      0.776571
  H      -2.436489      4.142611      1.399782
  H      -4.360991      3.065402      2.476387
  H      -3.075981      3.345252      3.696407
  H      -3.031355     -0.870628      3.311332
  H      -4.957822     -1.362087      1.182970
  H      -4.940282     -2.561772      2.507976
  H      -4.054054     -4.261036      0.173734
  H      -4.592765     -2.668970     -0.313304
  H      -3.132794     -3.654877     -2.050190
  H      -1.801398     -3.775187     -0.908823
  H      -1.295937     -1.745876     -1.982449
  H      -2.987073     -1.279436     -2.178020
  H      -3.132420     -0.319957     -0.054271
  H      -1.399995     -0.115120     -0.288411
  H      -1.072296     -2.399568      0.848363
  H      -1.665948     -1.145442      1.911774
  H      -9.472156     -0.191013     10.276023
  H      -9.319187     -1.421854     11.548036
  H     -10.927988     -0.910875     10.995333
  H     -10.501328     -1.924317      8.733996
  H     -10.340880     -3.146318     10.004231
  H      -7.836361     -2.822325      9.974326
  H      -8.018419     -1.654145      8.641757
  H      -8.587988     -5.253425      6.565286
  H      -6.713588     -6.216302      5.490542
  H      -5.808769     -4.691859      5.691494
  H      -7.917389     -6.630565      3.273343
  H      -9.028643     -5.528133      4.064236
  H      -9.334943     -5.708457      1.498081
  H      -7.771330     -4.903155      1.351385
  H      -9.089527     -2.978382      1.343687
  H     -10.424192     -3.743890      2.205608
  H      -9.471163     -3.340370      4.350197
  H      -9.046603     -1.882788      3.461973
  H      -7.085637     -2.684864      4.683942
  H      -6.795297     -2.830040      2.951724
  H      -2.879801      4.449877      7.532960
  H      -1.613087      4.057532      6.350159
  H      -1.373089      3.674894      8.066461
  H      -3.246315      1.989639      7.970031
  H      -3.537265      2.382834      6.272332
  H      -0.895304      1.249216      7.355906
  H      -1.289098      1.543211      5.642147
  H      -3.798795     -2.619383      5.821834
  H      -0.575102     -3.205034      5.808021
  H      -1.870035     -3.575113      4.648466
  H      -3.161958     -3.648304      7.992847
  H      -3.004311     -5.380441      8.267339
  H      -0.636168     -3.431414      8.352612
  H      -1.507745     -3.936097      9.795755
  H      -0.552035     -6.080905      9.794036
  H       0.715158     -5.263858      8.878179
  H      -1.501001     -7.099877      7.881975
  H       0.220756     -7.167994      7.528048
  H      -0.955491     -6.366060      5.522136
  H       0.054057     -5.091383      6.173110
  N      -4.639080     -2.326495      5.138448
  H      -5.427855     -2.247062      5.798455
  H      -4.651968     -1.563163      4.442843
  H      -3.315404     -1.763817      5.534478
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.324794260006
  N      -2.855277     -3.695036      2.351932
  C      -1.877046     -4.641418      1.821383
  C      -1.845023     -5.914489      2.653346
  N      -3.186581     -6.193202      3.200110
  C      -4.172869     -6.560675      2.156470
  C      -5.573584     -6.362507      2.706464
  N      -5.699722     -5.011910      3.276014
  Mo     -3.951296     -4.281348      4.008674
  N      -3.248929     -5.173837      5.672442
  C      -3.513131     -6.605446      5.645051
  C      -3.122949     -7.224341      4.283434
  H      -4.585842     -6.793093      5.819108
  H      -2.981317     -7.140761      6.449951
  H      -3.798293     -8.055298      4.032722
  H      -2.101906     -7.633122      4.314107
  H      -6.285177     -6.539788      1.877474
  H      -5.781406     -7.155653      3.457469
  H      -4.018601     -5.887489      1.304671
  H      -4.021284     -7.602083      1.815262
  H      -0.849347     -4.227601      1.800204
  H      -2.109580     -4.914421      0.773978
  H      -1.177637     -5.797539      3.515703
  H      -1.466471     -6.763809      2.048599
  C      -0.921937      2.748942      1.938317
  C      -2.377731      3.072862      1.605937
  C      -3.337139      2.805521      2.755737
  O      -3.299399      1.408347      3.151193
  C      -4.126883      0.580933      2.450128
  O      -4.958513      0.949708      1.634241
  N      -3.909037     -0.723901      2.834633
  C      -4.325423     -1.814108      1.956493
  C      -3.169517     -2.637344      1.353366
  C      -3.707268     -3.234793     -0.000834
  C      -2.709163     -3.180808     -1.160515
  C      -2.290217     -1.732287     -1.479480
  C      -2.195446     -0.874573     -0.198914
  C      -1.941616     -1.754170      1.029349
  C      -9.960533     -1.088509     10.618261
  C      -9.933017     -2.203602      9.573377
  C      -8.517574     -2.487686      9.107009
  O      -8.556605     -3.601018      8.180851
  C      -7.568847     -3.637393      7.239541
  O      -6.630821     -2.840579      7.196049
  N      -7.791499     -4.655508      6.368587
  C      -6.785230     -5.115226      5.421652
  C      -7.014495     -4.742973      3.937786
  C      -8.183506     -5.575487      3.362176
  C      -8.646775     -5.023227      2.013974
  C      -9.321841     -3.645924      2.197222
  C      -8.866612     -2.974417      3.503326
  C      -7.385712     -3.235805      3.787483
  C      -2.095323      3.668898      7.412544
  C      -2.737666      2.311524      7.130685
  C      -1.707323      1.295942      6.675323
  O      -2.366693      0.014720      6.578428
  C      -1.580088     -1.025912      6.142335
  O      -0.440248     -0.864752      5.729313
  N      -2.330020     -2.188471      6.258772
  C      -1.645370     -3.380417      5.733854
  C      -2.068477     -4.706433      6.433517
  C      -2.438591     -4.494060      7.917569
  C      -1.195591     -4.267963      8.780488
  C      -0.323084     -5.542775      8.843176
  C      -0.598425     -6.474949      7.650411
  C      -0.840310     -5.681035      6.363436
  H      -0.557462      3.365487      2.774243
  H      -0.269221      2.934959      1.073894
  H      -0.805065      1.693784      2.223416
  H      -2.709832      2.495499      0.728457
  H      -2.479797      4.137060      1.335383
  H      -4.367677      3.072059      2.486955
  H      -3.037654      3.357104      3.657123
  H      -3.010134     -0.862698      3.295515
  H      -4.951587     -1.352886      1.184561
  H      -4.939156     -2.551505      2.510518
  H      -4.057561     -4.262303      0.178701
  H      -4.603524     -2.671693     -0.305625
  H      -3.151885     -3.653576     -2.051297
  H      -1.814030     -3.773298     -0.917235
  H      -1.318792     -1.743517     -1.997913
  H      -3.011692     -1.276853     -2.175566
  H      -3.133571     -0.315616     -0.052494
  H      -1.401983     -0.118219     -0.298122
  H      -1.074817     -2.403625      0.834572
  H      -1.658160     -1.149033      1.902880
  H      -9.543950     -0.153222     10.215357
  H      -9.371611     -1.360969     11.506912
  H     -10.988268     -0.883467     10.947282
  H     -10.547490     -1.926317      8.702204
  H     -10.367757     -3.125377      9.991659
  H      -7.869059     -2.766648      9.953896
  H      -8.068257     -1.618800      8.606211
  H      -8.582850     -5.255154      6.581349
  H      -6.709759     -6.211458      5.506877
  H      -5.806251     -4.685623      5.705182
  H      -7.909520     -6.636558      3.294213
  H      -9.022592     -5.530764      4.077684
  H      -9.328788     -5.726814      1.513530
  H      -7.765179     -4.922817      1.360633
  H      -9.080020     -2.996769      1.341070
  H     -10.417761     -3.756596      2.203253
  H      -9.470165     -3.342177      4.348499
  H      -9.044855     -1.889147      3.453227
  H      -7.086674     -2.682325      4.684645
  H      -6.791633     -2.835340      2.954200
  H      -2.850837      4.410395      7.706194
  H      -1.571186      4.056397      6.525296
  H      -1.358666      3.599271      8.226993
  H      -3.237911      1.933830      8.036341
  H      -3.515339      2.405006      6.357497
  H      -0.880207      1.217536      7.399268
  H      -1.280607      1.564365      5.696655
  H      -3.793814     -2.622276      5.825025
  H      -0.564532     -3.200441      5.813636
  H      -1.857159     -3.568140      4.649664
  H      -3.141005     -3.654507      7.997628
  H      -2.981945     -5.387652      8.266921
  H      -0.616812     -3.434509      8.350132
  H      -1.480987     -3.949089      9.794027
  H      -0.515398     -6.088647      9.780040
  H       0.742609     -5.264856      8.857743
  H      -1.474682     -7.104870      7.871012
  H       0.245157     -7.168022      7.507385
  H      -0.945621     -6.364730      5.510551
  H       0.067194     -5.090493      6.156835
  N      -4.633057     -2.328529      5.142151
  H      -5.423866     -2.246537      5.799508
  H      -4.638858     -1.563948      4.447773
  H      -3.310966     -1.766281      5.539773
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.325556044966
  N      -2.851396     -3.693482      2.353063
  C      -1.876059     -4.641614      1.819292
  C      -1.841148     -5.914169      2.651898
  N      -3.181180     -6.194697      3.202003
  C      -4.169576     -6.563407      2.160883
  C      -5.569332     -6.366258      2.713852
  N      -5.694690     -5.015539      3.283276
  Mo     -3.945047     -4.282724      4.009735
  N      -3.240388     -5.173622      5.673398
  C      -3.507210     -6.604801      5.646392
  C      -3.113628     -7.224561      4.286319
  H      -4.580935     -6.789962      5.816507
  H      -2.979008     -7.140634      6.453435
  H      -3.784843     -8.059127      4.036128
  H      -2.090824     -7.628556      4.317974
  H      -6.282133     -6.544000      1.886043
  H      -5.775042     -7.159516      3.465364
  H      -4.017605     -5.890398      1.308470
  H      -4.017848     -7.604778      1.819592
  H      -0.848085     -4.228804      1.793748
  H      -2.112692     -4.915142      0.772939
  H      -1.172459     -5.795287      3.512916
  H      -1.462324     -6.763318      2.047017
  C      -0.963508      2.743251      1.816687
  C      -2.430844      3.073081      1.547066
  C      -3.342087      2.810163      2.736620
  O      -3.289583      1.414063      3.134730
  C      -4.129134      0.582469      2.453185
  O      -4.977494      0.947054      1.652727
  N      -3.898616     -0.721272      2.833881
  C      -4.320906     -1.811029      1.957734
  C      -3.167955     -2.637178      1.353554
  C      -3.710358     -3.236470      0.001879
  C      -2.716706     -3.181153     -1.161477
  C      -2.300659     -1.732195     -1.482205
  C      -2.197296     -0.875049     -0.201727
  C      -1.940085     -1.755759      1.024851
  C      -9.999255     -1.048555     10.574000
  C      -9.959865     -2.180366      9.547645
  C      -8.542246     -2.452419      9.080790
  O      -8.569774     -3.578418      8.169686
  C      -7.578325     -3.619919      7.232509
  O      -6.646573     -2.816217      7.182128
  N      -7.790444     -4.651081      6.374528
  C      -6.782258     -5.111623      5.429736
  C      -7.009879     -4.744391      3.943940
  C      -8.178028     -5.580085      3.371220
  C      -8.641565     -5.034588      2.020324
  C      -9.315919     -3.655909      2.196101
  C      -8.862616     -2.978584      3.499738
  C      -7.382036     -3.237982      3.787103
  C      -2.066484      3.630357      7.558988
  C      -2.719424      2.292708      7.214578
  C      -1.695185      1.286093      6.726178
  O      -2.361200      0.011942      6.592806
  C      -1.573938     -1.026779      6.152984
  O      -0.432901     -0.864502      5.744031
  N      -2.324708     -2.189333      6.263983
  C      -1.637647     -3.379212      5.736705
  C      -2.058236     -4.707807      6.432591
  C      -2.423732     -4.499659      7.918453
  C      -1.178504     -4.274369      8.778416
  C      -0.302443     -5.547085      8.833738
  C      -0.581144     -6.477278      7.640321
  C      -0.829541     -5.681356      6.355869
  H      -0.561430      3.356574      2.637589
  H      -0.347494      2.928917      0.925634
  H      -0.838548      1.686923      2.093881
  H      -2.802392      2.497010      0.684702
  H      -2.539941      4.137616      1.280548
  H      -4.382400      3.077076      2.509004
  H      -3.004852      3.364853      3.622612
  H      -2.992636     -0.855927      3.281765
  H      -4.946917     -1.348569      1.186426
  H      -4.936442     -2.545975      2.512956
  H      -4.057525     -4.264644      0.183428
  H      -4.608892     -2.675305     -0.299689
  H      -3.161939     -3.654554     -2.050685
  H      -1.820087     -3.772630     -0.921041
  H      -1.333046     -1.742551     -2.007731
  H      -3.027305     -1.276775     -2.172916
  H      -3.133124     -0.313286     -0.051021
  H      -1.402139     -0.120827     -0.304061
  H      -1.075025     -2.406420      0.826381
  H      -1.651986     -1.151426      1.897420
  H      -9.597440     -0.114350     10.153950
  H      -9.403271     -1.297777     11.464773
  H     -11.028548     -0.852492     10.903636
  H     -10.581109     -1.926000      8.674278
  H     -10.380363     -3.100993      9.982684
  H      -7.887642     -2.711491      9.929319
  H      -8.105825     -1.584457      8.567119
  H      -8.577572     -5.254147      6.593068
  H      -6.706083     -6.207416      5.518597
  H      -5.803555     -4.680507      5.713588
  H      -7.903184     -6.641292      3.308283
  H      -9.017308     -5.532899      4.086351
  H      -9.324258     -5.740517      1.524100
  H      -7.760350     -4.938254      1.365877
  H      -9.072017     -3.010830      1.337445
  H     -10.411944     -3.765652      2.200601
  H      -9.467347     -3.342672      4.345726
  H      -9.041195     -1.893607      3.444511
  H      -7.084633     -2.680403      4.682125
  H      -6.787089     -2.840866      2.952922
  H      -2.817924      4.368301      7.871470
  H      -1.525624      4.046765      6.695175
  H      -1.342301      3.519921      8.380075
  H      -3.230505      1.881878      8.099560
  H      -3.490813      2.426151      6.441047
  H      -0.867454      1.182272      7.446268
  H      -1.268421      1.581809      5.755298
  H      -3.791061     -2.625435      5.828257
  H      -0.557256     -3.197419      5.818019
  H      -1.848212     -3.564037      4.651714
  H      -3.125959     -3.660313      8.002605
  H      -2.965590     -5.394300      8.267437
  H      -0.603065     -3.437703      8.349824
  H      -1.461677     -3.960160      9.794045
  H      -0.488444     -6.095624      9.770331
  H       0.762592     -5.266404      8.843569
  H      -1.455291     -7.109383      7.863268
  H       0.263073     -7.168572      7.492460
  H      -0.938382     -6.363806      5.502686
  H       0.076590     -5.089877      6.145869
  N      -4.628172     -2.331007      5.145890
  H      -5.421035     -2.247924      5.800678
  H      -4.629235     -1.565248      4.452664
  H      -3.305789     -1.768028      5.546060
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.326197922025
  N      -2.849729     -3.689963      2.349471
  C      -1.876919     -4.639981      1.813018
  C      -1.836801     -5.910713      2.647965
  N      -3.174278     -6.193828      3.203560
  C      -4.165460     -6.566948      2.166770
  C      -5.563758     -6.372276      2.724257
  N      -5.689592     -5.020556      3.291098
  Mo     -3.939023     -4.281100      4.007766
  N      -3.229596     -5.166574      5.672736
  C      -3.496605     -6.597882      5.648474
  C      -3.100504     -7.220413      4.290541
  H      -4.570829     -6.781884      5.816257
  H      -2.970185     -7.132029      6.457955
  H      -3.766970     -8.059717      4.043003
  H      -2.075574     -7.618605      4.322575
  H      -6.278601     -6.553326      1.898991
  H      -5.764822     -7.164573      3.478072
  H      -4.017964     -5.895110      1.312581
  H      -4.012324     -7.608543      1.826678
  H      -0.849100     -4.227248      1.781620
  H      -2.118182     -4.915840      0.768338
  H      -1.165777     -5.787838      3.506538
  H      -1.457518     -6.760078      2.043588
  C      -0.974378      2.720792      1.731329
  C      -2.444136      3.059401      1.486994
  C      -3.334411      2.812385      2.695856
  O      -3.281825      1.420139      3.107605
  C      -4.130192      0.585241      2.440993
  O      -4.985788      0.946155      1.646518
  N      -3.895970     -0.716913      2.824874
  C      -4.322237     -1.808517      1.952209
  C      -3.172332     -2.638011      1.346846
  C      -3.723117     -3.243908      0.001240
  C      -2.738825     -3.188251     -1.169877
  C      -2.330613     -1.738881     -1.497791
  C      -2.213731     -0.879443     -0.219821
  C      -1.946400     -1.758518      1.005730
  C     -10.048626     -1.015107     10.530704
  C      -9.993048     -2.166683      9.527366
  C      -8.574126     -2.415843      9.051982
  O      -8.586497     -3.555193      8.157344
  C      -7.590978     -3.599415      7.224633
  O      -6.666717     -2.787504      7.168652
  N      -7.788706     -4.645146      6.381276
  C      -6.777816     -5.105458      5.438951
  C      -7.005186     -4.746942      3.950627
  C      -8.172295     -5.588333      3.384050
  C      -8.640114     -5.052251      2.030811
  C      -9.315413     -3.672952      2.198637
  C      -8.861211     -2.986926      3.497231
  C      -7.379844     -3.242149      3.783941
  C      -2.034004      3.578856      7.746927
  C      -2.701318      2.273626      7.316608
  C      -1.685073      1.280363      6.785159
  O      -2.360067      0.017595      6.600763
  C      -1.571611     -1.018666      6.156843
  O      -0.429461     -0.854470      5.752205
  N      -2.321834     -2.182080      6.263552
  C      -1.630477     -3.368969      5.734382
  C      -2.045896     -4.699723      6.428436
  C      -2.406358     -4.494622      7.915998
  C      -1.158954     -4.266749      8.772146
  C      -0.276824     -5.535552      8.821163
  C      -0.557970     -6.465898      7.628566
  C      -0.815083     -5.670226      6.345727
  H      -0.553006      3.335364      2.541545
  H      -0.373627      2.897658      0.828103
  H      -0.851632      1.665077      2.011732
  H      -2.836203      2.479498      0.636485
  H      -2.550651      4.122667      1.214288
  H      -4.377338      3.082972      2.484831
  H      -2.977252      3.374147      3.569352
  H      -2.987317     -0.849348      3.267761
  H      -4.949881     -1.347347      1.181445
  H      -4.937901     -2.540735      2.510330
  H      -4.064189     -4.272992      0.188740
  H      -4.626374     -2.687522     -0.294971
  H      -3.188952     -3.665724     -2.054451
  H      -1.838396     -3.775909     -0.934162
  H      -1.369705     -1.747466     -2.035498
  H      -3.067071     -1.286614     -2.180162
  H      -3.147266     -0.315771     -0.061705
  H      -1.418472     -0.126683     -0.330984
  H      -1.083930     -2.410455      0.800376
  H      -1.649184     -1.153121      1.874484
  H      -9.674005     -0.080510     10.087011
  H      -9.437253     -1.231323     11.419696
  H     -11.078730     -0.836826     10.867854
  H     -10.628223     -1.944558      8.655222
  H     -10.388174     -3.087472      9.985275
  H      -7.906866     -2.648468      9.898311
  H      -8.160755     -1.546373      8.521981
  H      -8.570342     -5.253032      6.605905
  H      -6.698767     -6.200439      5.533527
  H      -5.800309     -4.670493      5.721694
  H      -7.895022     -6.649295      3.326962
  H      -9.010310     -5.539127      4.100558
  H      -9.323687     -5.762274      1.541645
  H      -7.761093     -4.959733      1.372889
  H      -9.072868     -3.033054      1.335705
  H     -10.411364     -3.783405      2.204983
  H      -9.464367     -3.346462      4.346381
  H      -9.041478     -1.902569      3.435400
  H      -7.081700     -2.677407      4.674090
  H      -6.787068     -2.850605      2.945680
  H      -2.779726      4.312110      8.083299
  H      -1.467543      4.031924      6.918703
  H      -1.330022      3.411068      8.575814
  H      -3.229731      1.819650      8.169833
  H      -3.461546      2.463204      6.543819
  H      -0.858155      1.141399      7.500277
  H      -1.255646      1.613054      5.827294
  H      -3.790264     -2.623118      5.826462
  H      -0.550835     -3.183436      5.816397
  H      -1.839952     -3.552561      4.648770
  H      -3.109808     -3.656585      8.003493
  H      -2.944887     -5.390869      8.266014
  H      -0.588729     -3.426198      8.344172
  H      -1.440129     -3.956605      9.789600
  H      -0.454645     -6.085828      9.758343
  H       0.786977     -5.250012      8.825043
  H      -1.428656     -7.101577      7.855221
  H       0.288046     -7.154043      7.476226
  H      -0.926863     -6.352857      5.493413
  H       0.088501     -5.076569      6.130812
  N      -4.625921     -2.329578      5.143560
  H      -5.421347     -2.244960      5.795286
  H      -4.622678     -1.564002      4.450071
  H      -3.303503     -1.763621      5.545803
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.326650297533
  N      -2.848019     -3.682827      2.346842
  C      -1.876401     -4.634114      1.809134
  C      -1.832520     -5.903606      2.645625
  N      -3.168233     -6.189130      3.204727
  C      -4.160745     -6.565314      2.170432
  C      -5.558294     -6.373516      2.730684
  N      -5.685183     -5.021865      3.297235
  Mo     -3.934078     -4.275756      4.006329
  N      -3.220634     -5.157528      5.672570
  C      -3.487547     -6.589007      5.649927
  C      -3.090102     -7.213532      4.293409
  H      -4.562091     -6.772205      5.816295
  H      -2.962136     -7.121921      6.460995
  H      -3.753396     -8.055992      4.047681
  H      -2.063809     -7.607923      4.325331
  H      -6.274098     -6.556144      1.906641
  H      -5.756192     -7.166299      3.484884
  H      -4.016296     -5.893727      1.315477
  H      -4.005810     -7.606760      1.830569
  H      -0.848805     -4.221130      1.774341
  H      -2.120092     -4.911552      0.765453
  H      -1.160179     -5.777547      3.502667
  H      -1.452350     -6.752923      2.041676
  C      -0.976948      2.710011      1.654279
  C      -2.449153      3.048387      1.424826
  C      -3.324427      2.817145      2.647888
  O      -3.270990      1.429531      3.075197
  C      -4.128186      0.590499      2.425068
  O      -4.991395      0.946801      1.636734
  N      -3.890693     -0.709627      2.814073
  C      -4.323793     -1.803451      1.947226
  C      -3.178570     -2.637451      1.339400
  C      -3.740164     -3.252725      0.002275
  C      -2.763687     -3.208150     -1.175540
  C      -2.356736     -1.762199     -1.518338
  C      -2.228837     -0.891970     -0.248428
  C      -1.955194     -1.760388      0.983435
  C     -10.089949     -0.984515     10.495094
  C     -10.019684     -2.154557      9.514335
  C      -8.602271     -2.376277      9.021432
  O      -8.600516     -3.529272      8.144466
  C      -7.601955     -3.576466      7.215121
  O      -6.686529     -2.755223      7.150626
  N      -7.786612     -4.635983      6.386521
  C      -6.773456     -5.096645      5.446714
  C      -7.001508     -4.748314      3.955809
  C      -8.165588     -5.598483      3.396044
  C      -8.639049     -5.073765      2.040322
  C      -9.319262     -3.695853      2.199932
  C      -8.865411     -2.999404      3.492961
  C      -7.382371     -3.246336      3.777968
  C      -2.009183      3.518889      7.938977
  C      -2.688332      2.252304      7.420774
  C      -1.677530      1.273305      6.852849
  O      -2.360979      0.024565      6.613335
  C      -1.571315     -1.008790      6.164437
  O      -0.428432     -0.842311      5.763286
  N      -2.320525     -2.173621      6.266035
  C      -1.625188     -3.356821      5.733061
  C      -2.034820     -4.690360      6.424447
  C      -2.389223     -4.489985      7.914161
  C      -1.139034     -4.259806      8.765642
  C      -0.250730     -5.524604      8.806706
  C      -0.535030     -6.454065      7.614277
  C      -0.801866     -5.657534      6.333997
  H      -0.544349      3.332696      2.452277
  H      -0.387465      2.875826      0.741560
  H      -0.852322      1.657300      1.944877
  H      -2.852960      2.459459      0.586177
  H      -2.557456      4.108633      1.141249
  H      -4.369101      3.089068      2.447314
  H      -2.953689      3.387624      3.509874
  H      -2.977943     -0.839818      3.249106
  H      -4.954405     -1.344056      1.177865
  H      -4.938845     -2.532728      2.509614
  H      -4.081493     -4.279731      0.199952
  H      -4.644404     -2.696945     -0.292028
  H      -3.219641     -3.692813     -2.053206
  H      -1.862391     -3.794569     -0.939914
  H      -1.400401     -1.776125     -2.064020
  H      -3.098351     -1.315101     -2.198555
  H      -3.159708     -0.324102     -0.089495
  H      -1.432534     -0.142315     -0.371850
  H      -1.093460     -2.413737      0.779409
  H      -1.653484     -1.147121      1.845171
  H      -9.749334     -0.049340     10.025918
  H      -9.457427     -1.165250     11.377199
  H     -11.118601     -0.827711     10.847043
  H     -10.673862     -1.966936      8.648154
  H     -10.383382     -3.075746      9.996842
  H      -7.916962     -2.578814      9.861038
  H      -8.218738     -1.505125      8.472001
  H      -8.563559     -5.247667      6.616861
  H      -6.690766     -6.190648      5.548037
  H      -5.797474     -4.657139      5.727644
  H      -7.883388     -6.658523      3.345396
  H      -9.002450     -5.548724      4.113891
  H      -9.321422     -5.789956      1.558494
  H      -7.762442     -4.982812      1.378970
  H      -9.080386     -3.060828      1.332369
  H     -10.414797     -3.810219      2.208760
  H      -9.465394     -3.355879      4.345721
  H      -9.050511     -1.916256      3.424355
  H      -7.084064     -2.672725      4.662220
  H      -6.793458     -2.860064      2.934624
  H      -2.750165      4.247251      8.295863
  H      -1.412877      4.005446      7.151715
  H      -1.330722      3.292202      8.775046
  H      -3.239848      1.758297      8.236373
  H      -3.431532      2.498943      6.647697
  H      -0.856152      1.098398      7.566453
  H      -1.238911      1.642130      5.912371
  H      -3.790735     -2.618977      5.826648
  H      -0.546212     -3.167513      5.814664
  H      -1.833934     -3.539215      4.646797
  H      -3.094315     -3.653819      8.006489
  H      -2.923538     -5.388562      8.264604
  H      -0.574518     -3.415057      8.338350
  H      -1.417411     -3.954417      9.785321
  H      -0.419771     -6.077392      9.744038
  H       0.811761     -5.234144      8.804258
  H      -1.401946     -7.093660      7.844661
  H       0.312734     -7.138784      7.456203
  H      -0.916987     -6.339627      5.481970
  H       0.098863     -5.061319      6.114123
  N      -4.624402     -2.325727      5.143328
  H      -5.422320     -2.240796      5.792185
  H      -4.618290     -1.559863      4.450213
  H      -3.301181     -1.756560      5.548634
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.326902975971
  N      -2.843627     -3.683753      2.342047
  C      -1.876200     -4.639961      1.803667
  C      -1.829871     -5.906170      2.644588
  N      -3.163933     -6.190101      3.209049
  C      -4.159407     -6.571470      2.179489
  C      -5.555556     -6.377651      2.742271
  N      -5.680673     -5.023555      3.303462
  Mo     -3.928146     -4.272783      4.003673
  N      -3.214432     -5.148591      5.674164
  C      -3.481594     -6.580459      5.655538
  C      -3.083071     -7.209914      4.301690
  H      -4.556417     -6.762347      5.821115
  H      -2.957222     -7.110720      6.469112
  H      -3.744371     -8.055042      4.059363
  H      -2.056058     -7.602025      4.334588
  H      -6.272882     -6.563617      1.920384
  H      -5.751501     -7.167422      3.500101
  H      -4.017460     -5.903959      1.321027
  H      -4.005195     -7.614484      1.843913
  H      -0.848081     -4.229036      1.762580
  H      -2.124920     -4.921418      0.762325
  H      -1.154903     -5.776092      3.498932
  H      -1.451166     -6.757432      2.042441
  C      -0.981224      2.688841      1.553085
  C      -2.455829      3.031728      1.347622
  C      -3.309608      2.819642      2.589437
  O      -3.255212      1.437446      3.033718
  C      -4.119916      0.593367      2.400549
  O      -4.989277      0.943519      1.616057
  N      -3.881685     -0.703594      2.799435
  C      -4.318282     -1.801113      1.938218
  C      -3.175768     -2.640150      1.332114
  C      -3.742585     -3.256356     -0.002940
  C      -2.772966     -3.206207     -1.186294
  C      -2.371587     -1.758786     -1.528289
  C      -2.231196     -0.892823     -0.256541
  C      -1.952285     -1.765711      0.970964
  C     -10.125558     -0.999410     10.506911
  C     -10.047360     -2.167232      9.524138
  C      -8.633787     -2.360175      9.009035
  O      -8.623541     -3.514310      8.133573
  C      -7.617771     -3.559446      7.212096
  O      -6.703382     -2.736382      7.157024
  N      -7.790446     -4.622758      6.386376
  C      -6.773390     -5.082768      5.450241
  C      -6.997900     -4.742064      3.957020
  C      -8.164304     -5.592328      3.401988
  C      -8.640708     -5.072477      2.045396
  C      -9.318399     -3.692752      2.201233
  C      -8.858023     -2.991294      3.489122
  C      -7.374355     -3.240357      3.769016
  C      -2.000064      3.469873      8.081744
  C      -2.683115      2.236011      7.494209
  C      -1.672377      1.266261      6.909289
  O      -2.361968      0.031137      6.621631
  C      -1.571155     -1.001663      6.172194
  O      -0.425906     -0.834707      5.778492
  N      -2.321388     -2.166648      6.268055
  C      -1.620959     -3.347218      5.734487
  C      -2.028141     -4.681373      6.424464
  C      -2.380541     -4.482602      7.914833
  C      -1.129800     -4.249297      8.764639
  C      -0.236990     -5.511015      8.803449
  C      -0.521486     -6.441643      7.612096
  C      -0.793625     -5.646660      6.331946
  H      -0.529782      3.319999      2.333785
  H      -0.409166      2.838986      0.626669
  H      -0.856489      1.639391      1.855378
  H      -2.877801      2.435061      0.523584
  H      -2.564480      4.089116      1.053702
  H      -4.356305      3.094380      2.403833
  H      -2.920169      3.398869      3.437061
  H      -2.967396     -0.832139      3.231846
  H      -4.948079     -1.343346      1.167267
  H      -4.934897     -2.525566      2.503433
  H      -4.078031     -4.285078      0.195002
  H      -4.651237     -2.704555     -0.291176
  H      -3.232440     -3.690084     -2.062557
  H      -1.868926     -3.790839     -0.956698
  H      -1.421248     -1.769621     -2.084397
  H      -3.121149     -1.310479     -2.198952
  H      -3.158612     -0.321650     -0.089683
  H      -1.432816     -0.145905     -0.383286
  H      -1.093727     -2.420853      0.759845
  H      -1.643587     -1.155520      1.832516
  H      -9.812276     -0.057154     10.032867
  H      -9.474850     -1.167395     11.378248
  H     -11.151262     -0.864237     10.875992
  H     -10.718543     -1.992342      8.668389
  H     -10.384928     -3.095840     10.011393
  H      -7.930922     -2.546363      9.837776
  H      -8.277706     -1.482142      8.451941
  H      -8.567385     -5.235709      6.613007
  H      -6.690005     -6.176148      5.556045
  H      -5.799054     -4.641857      5.731545
  H      -7.884059     -6.653090      3.355106
  H      -8.999379     -5.538202      4.121607
  H      -9.325824     -5.789731      1.569051
  H      -7.766283     -4.985811      1.380621
  H      -9.081952     -3.061981      1.329906
  H     -10.414057     -3.805326      2.215048
  H      -9.455437     -3.342546      4.345911
  H      -9.040831     -1.908028      3.416279
  H      -7.070013     -2.659931      4.646693
  H      -6.788705     -2.863287      2.919296
  H      -2.739867      4.193273      8.450951
  H      -1.378170      3.980746      7.330561
  H      -1.345543      3.198033      8.923327
  H      -3.259093      1.715011      8.275415
  H      -3.406186      2.525324      6.716879
  H      -0.863422      1.062605      7.629465
  H      -1.215420      1.660717      5.988029
  H      -3.791187     -2.613869      5.823720
  H      -0.542925     -3.154868      5.819566
  H      -1.826345     -3.528774      4.647120
  H      -3.087095     -3.647717      8.008397
  H      -2.912091     -5.382516      8.265982
  H      -0.568870     -3.402080      8.337508
  H      -1.408104     -3.945794      9.784922
  H      -0.401109     -6.064163      9.741433
  H       0.824486     -5.216892      8.797676
  H      -1.385679     -7.084206      7.844763
  H       0.328076     -7.123700      7.452097
  H      -0.910168     -6.329930      5.481419
  H       0.105422     -5.049210      6.108452
  N      -4.621608     -2.320441      5.136522
  H      -5.423312     -2.231648      5.780729
  H      -4.608692     -1.555966      4.442405
  H      -3.300106     -1.751007      5.546684
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.327210879353
  N      -2.839192     -3.680233      2.338369
  C      -1.875367     -4.640287      1.798416
  C      -1.826139     -5.904229      2.642399
  N      -3.158607     -6.187677      3.211610
  C      -4.156088     -6.573313      2.185340
  C      -5.551372     -6.378942      2.749837
  N      -5.675750     -5.023698      3.308643
  Mo     -3.922404     -4.267073      4.001630
  N      -3.208105     -5.139227      5.675744
  C      -3.474000     -6.571919      5.659333
  C      -3.075066     -7.204415      4.306968
  H      -4.548781     -6.753852      5.825013
  H      -2.949376     -7.099936      6.474271
  H      -3.734809     -8.051555      4.067096
  H      -2.047474     -7.594747      4.339928
  H      -6.269486     -6.566492      1.929039
  H      -5.746060     -7.167554      3.509203
  H      -4.016285     -5.908542      1.324374
  H      -4.001729     -7.617299      1.852686
  H      -0.846967     -4.230785      1.751904
  H      -2.128668     -4.924369      0.758861
  H      -1.148806     -5.770764      3.494360
  H      -1.448424     -6.756607      2.041216
  C      -0.976549      2.666619      1.463292
  C      -2.452295      3.015456      1.277514
  C      -3.287575      2.823988      2.535308
  O      -3.235624      1.447217      2.996551
  C      -4.109388      0.600173      2.380084
  O      -4.981131      0.945681      1.596006
  N      -3.873087     -0.694247      2.788650
  C      -4.313710     -1.794894      1.932393
  C      -3.175380     -2.640020      1.325539
  C      -3.751265     -3.261591     -0.003600
  C      -2.791272     -3.211567     -1.194767
  C      -2.394967     -1.764466     -1.542685
  C      -2.238002     -0.897850     -0.273075
  C      -1.951833     -1.770750      0.952759
  C     -10.146560     -1.000508     10.514843
  C     -10.065194     -2.166584      9.530275
  C      -8.659164     -2.330540      8.985713
  O      -8.643147     -3.489696      8.117025
  C      -7.631136     -3.537709      7.202585
  O      -6.719742     -2.711166      7.148920
  N      -7.793760     -4.607534      6.383951
  C      -6.773112     -5.068962      5.452746
  C      -6.994760     -4.738432      3.956877
  C      -8.159448     -5.594372      3.406799
  C      -8.640831     -5.082217      2.049086
  C      -9.323290     -3.704293      2.200895
  C      -8.859034     -2.994657      3.482854
  C      -7.373458     -3.239035      3.756814
  C      -2.004354      3.419399      8.226815
  C      -2.686908      2.217006      7.576779
  C      -1.674048      1.257778      6.977150
  O      -2.367423      0.037366      6.640097
  C      -1.574591     -0.993135      6.187761
  O      -0.427355     -0.823955      5.801424
  N      -2.324533     -2.159510      6.275374
  C      -1.618030     -3.335662      5.738337
  C      -2.021003     -4.672291      6.424527
  C      -2.370246     -4.478820      7.916341
  C      -1.118373     -4.243094      8.763840
  C      -0.220074     -5.501096      8.796959
  C      -0.504718     -6.430340      7.604653
  C      -0.784024     -5.634238      6.326719
  H      -0.507247      3.308438      2.224500
  H      -0.420277      2.796464      0.524276
  H      -0.853346      1.621731      1.781815
  H      -2.890603      2.411226      0.467745
  H      -2.559817      4.069804      0.972421
  H      -4.335111      3.103664      2.362194
  H      -2.880688      3.410857      3.369226
  H      -2.957814     -0.822456      3.219219
  H      -4.944002     -1.338446      1.161158
  H      -4.931263     -2.514900      2.500681
  H      -4.081198     -4.291073      0.199256
  H      -4.664429     -2.714070     -0.285640
  H      -3.256653     -3.697828     -2.066585
  H      -1.884602     -3.794391     -0.970693
  H      -1.452223     -1.775345     -2.111551
  H      -3.153669     -1.316926     -2.203528
  H      -3.160785     -0.321629     -0.098448
  H      -1.437019     -0.155238     -0.408242
  H      -1.097838     -2.429500      0.734665
  H      -1.633067     -1.160832      1.810860
  H      -9.861925     -0.052220     10.034787
  H      -9.474961     -1.155454     11.372645
  H     -11.167023     -0.885836     10.904805
  H     -10.757613     -2.005683      8.688829
  H     -10.373251     -3.101907     10.024186
  H      -7.934211     -2.494643      9.799915
  H      -8.335807     -1.448153      8.415467
  H      -8.571417     -5.220297      6.608416
  H      -6.687932     -6.161472      5.565066
  H      -5.800961     -4.625417      5.734127
  H      -7.876196     -6.654572      3.364190
  H      -8.993180     -5.539405      4.127916
  H      -9.324709     -5.804157      1.578047
  H      -7.768725     -4.995368      1.381280
  H      -9.093438     -3.077061      1.325249
  H     -10.418418     -3.820983      2.220699
  H      -9.451737     -3.342717      4.344247
  H      -9.044547     -1.912200      3.404994
  H      -7.064890     -2.649305      4.626728
  H      -6.793454     -2.870003      2.899787
  H      -2.744707      4.134711      8.610401
  H      -1.363269      3.954284      7.509250
  H      -1.368969      3.106824      9.068841
  H      -3.284163      1.671722      8.324776
  H      -3.391387      2.543993      6.797380
  H      -0.879360      1.025536      7.704629
  H      -1.197072      1.677330      6.077336
  H      -3.793332     -2.608972      5.824805
  H      -0.541099     -3.139237      5.826514
  H      -1.819963     -3.515256      4.649589
  H      -3.079066     -3.646249      8.013765
  H      -2.897716     -5.381454      8.266573
  H      -0.562080     -3.392120      8.338107
  H      -1.395920     -3.943784      9.785590
  H      -0.378365     -6.056888      9.734376
  H       0.840145     -5.202505      8.788009
  H      -1.365290     -7.077340      7.838742
  H       0.347202     -7.108468      7.440415
  H      -0.901934     -6.316916      5.476194
  H       0.112517     -5.034113      6.100249
  N      -4.620264     -2.314708      5.134010
  H      -5.425764     -2.223950      5.773691
  H      -4.601838     -1.550357      4.440249
  H      -3.300275     -1.744237      5.550698
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.327575955118
  N      -2.834754     -3.676767      2.334345
  C      -1.874692     -4.640786      1.792671
  C      -1.822481     -5.902504      2.639683
  N      -3.153235     -6.185342      3.214062
  C      -4.152990     -6.575496      2.191398
  C      -5.547311     -6.380272      2.757813
  N      -5.670744     -5.023743      3.314138
  Mo     -3.916469     -4.261219      3.999449
  N      -3.201411     -5.129600      5.677198
  C      -3.465856     -6.563219      5.663196
  C      -3.066643     -7.198848      4.312293
  H      -4.540544     -6.745329      5.829170
  H      -2.940772     -7.088834      6.479456
  H      -3.724716     -8.048140      4.075125
  H      -2.038401     -7.587214      4.345174
  H      -6.266359     -6.569403      1.938241
  H      -5.740749     -7.167593      3.518841
  H      -4.015477     -5.913756      1.327704
  H      -3.998630     -7.620559      1.861969
  H      -0.846019     -4.232797      1.740551
  H      -2.132766     -4.927458      0.754968
  H      -1.142536     -5.765734      3.489053
  H      -1.446011     -6.756023      2.039344
  C      -0.972189      2.644390      1.375267
  C      -2.448709      2.999771      1.209762
  C      -3.264904      2.827962      2.482982
  O      -3.215212      1.456430      2.959921
  C      -4.098035      0.607132      2.359805
  O      -4.972576      0.948557      1.576882
  N      -3.863859     -0.684823      2.777603
  C      -4.308885     -1.788405      1.926293
  C      -3.174997     -2.639878      1.318676
  C      -3.760240     -3.266696     -0.004374
  C      -2.809897     -3.217421     -1.203260
  C      -2.418141     -1.770871     -1.557290
  C      -2.244488     -0.903357     -0.290204
  C      -1.951401     -1.775979      0.934208
  C     -10.165700     -1.000316     10.522359
  C     -10.081722     -2.164966      9.536338
  C      -8.684687     -2.300425      8.961974
  O      -8.662917     -3.464605      8.100179
  C      -7.644658     -3.515509      7.192904
  O      -6.736224     -2.685550      7.140640
  N      -7.797149     -4.591881      6.381621
  C      -6.772862     -5.054721      5.455440
  C      -6.991566     -4.734544      3.956933
  C      -8.154650     -5.596054      3.411965
  C      -8.640878     -5.091764      2.053083
  C      -9.327903     -3.715550      2.200662
  C      -8.859740     -2.997627      3.476532
  C      -7.372337     -3.237549      3.744617
  C      -2.012259      3.364555      8.370032
  C      -2.692459      2.196074      7.658581
  C      -1.676951      1.248359      7.044144
  O      -2.372782      0.043967      6.658140
  C      -1.577925     -0.984294      6.203060
  O      -0.428692     -0.812945      5.824250
  N      -2.327590     -2.151966      6.282437
  C      -1.614839     -3.323680      5.742130
  C      -2.013573     -4.662776      6.424541
  C      -2.359733     -4.474586      7.917753
  C      -1.106812     -4.236271      8.763010
  C      -0.202914     -5.490416      8.790506
  C      -0.487567     -6.418363      7.597285
  C      -0.774069     -5.621270      6.321539
  H      -0.485091      3.295619      2.117028
  H      -0.432276      2.754749      0.424283
  H      -0.850205      1.603996      1.708843
  H      -2.903394      2.389024      0.414145
  H      -2.555229      4.051236      0.894492
  H      -4.313036      3.113040      2.322730
  H      -2.840526      3.421341      3.303336
  H      -2.947638     -0.813032      3.206304
  H      -4.939542     -1.333040      1.154811
  H      -4.927574     -2.503675      2.497773
  H      -4.085088     -4.296735      0.203460
  H      -4.677602     -2.723063     -0.280215
  H      -3.281323     -3.706032     -2.070508
  H      -1.900874     -3.798760     -0.984601
  H      -1.483087     -1.782285     -2.138676
  H      -3.185589     -1.323955     -2.208401
  H      -3.162393     -0.321793     -0.108119
  H      -1.440792     -0.165324     -0.433949
  H      -1.102040     -2.438438      0.709555
  H      -1.622747     -1.166142      1.788663
  H      -9.910011     -0.046781     10.036434
  H      -9.473467     -1.141578     11.366009
  H     -11.179931     -0.905773     10.933408
  H     -10.795114     -2.018750      8.709875
  H     -10.359851     -3.106185     10.036759
  H      -7.938281     -2.441918      9.760838
  H      -8.394562     -1.414630      8.379049
  H      -8.575462     -5.204507      6.603972
  H      -6.685880     -6.146311      5.574370
  H      -5.802918     -4.608476      5.736913
  H      -7.868580     -6.655719      3.373824
  H      -8.987041     -5.539942      4.134544
  H      -9.323577     -5.818334      1.587463
  H      -7.771073     -5.004981      1.382262
  H      -9.104537     -3.092082      1.320652
  H     -10.422475     -3.836148      2.226469
  H      -9.447796     -3.342227      4.342528
  H      -9.047794     -1.915995      3.393493
  H      -7.059564     -2.638509      4.606582
  H      -6.797920     -2.876820      2.880376
  H      -2.753724      4.070889      8.767840
  H      -1.352620      3.922246      7.687527
  H      -1.396261      3.011444      9.210363
  H      -3.310236      1.627652      8.371935
  H      -3.378156      2.560629      6.879142
  H      -0.896534      0.987601      7.777493
  H      -1.180605      1.692467      6.166833
  H      -3.795315     -2.603659      5.825714
  H      -0.539068     -3.123105      5.833612
  H      -1.813222     -3.501228      4.652006
  H      -3.070897     -3.644417      8.018966
  H      -2.883042     -5.379965      8.267059
  H      -0.555245     -3.381510      8.338717
  H      -1.383672     -3.941177      9.786195
  H      -0.355328     -6.048802      9.727348
  H       0.855980     -5.187228      8.778409
  H      -1.344430     -7.069867      7.832770
  H       0.366762     -7.092455      7.428876
  H      -0.893258     -6.303418      5.471051
  H       0.119897     -5.018403      6.092099
  N      -4.618853     -2.308565      5.131250
  H      -5.428117     -2.215641      5.766350
  H      -4.594725     -1.544405      4.437809
  H      -3.300557     -1.737172      5.554355
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.328203153395
  N      -2.832089     -3.683894      2.325085
  C      -1.872742     -4.655013      1.789374
  C      -1.824287     -5.912729      2.642651
  N      -3.157249     -6.189313      3.218202
  C      -4.159774     -6.581945      2.197828
  C      -5.553165     -6.381311      2.765219
  N      -5.673175     -5.020255      3.313729
  Mo     -3.915589     -4.256641      3.994558
  N      -3.204238     -5.120769      5.679530
  C      -3.474500     -6.555147      5.670227
  C      -3.074877     -7.198398      4.321990
  H      -4.550339     -6.731844      5.834133
  H      -2.953512     -7.079596      6.490016
  H      -3.735341     -8.046897      4.087840
  H      -2.048283     -7.590351      4.357604
  H      -6.273357     -6.574113      1.947405
  H      -5.746649     -7.163825      3.531106
  H      -4.022148     -5.924102      1.331197
  H      -4.008587     -7.628854      1.872321
  H      -0.842985     -4.249849      1.737557
  H      -2.129166     -4.946974      0.752732
  H      -1.143795     -5.772314      3.491029
  H      -1.449782     -6.769935      2.046398
  C      -0.943934      2.705445      1.421468
  C      -2.423495      3.034755      1.232416
  C      -3.260691      2.834311      2.487882
  O      -3.201739      1.458173      2.948846
  C      -4.078905      0.609471      2.339604
  O      -4.956865      0.952920      1.560923
  N      -3.850493     -0.681795      2.762348
  C      -4.300302     -1.787697      1.914306
  C      -3.172491     -2.649263      1.305601
  C      -3.771171     -3.279444     -0.010291
  C      -2.822222     -3.263653     -1.210825
  C      -2.405404     -1.830257     -1.585728
  C      -2.224603     -0.944028     -0.332458
  C      -1.944163     -1.795842      0.909974
  C     -10.183760     -1.077011     10.589589
  C     -10.103312     -2.212011      9.569292
  C      -8.706537     -2.335341      8.992180
  O      -8.689769     -3.475762      8.098824
  C      -7.660403     -3.514513      7.203911
  O      -6.742298     -2.694128      7.189180
  N      -7.807577     -4.574759      6.371866
  C      -6.779421     -5.037085      5.449231
  C      -6.994021     -4.720191      3.950243
  C      -8.161733     -5.575109      3.405687
  C      -8.643257     -5.071874      2.045085
  C      -9.326925     -3.693721      2.191343
  C      -8.853746     -2.975055      3.464972
  C      -7.367279     -3.222119      3.732780
  C      -2.009495      3.392649      8.335896
  C      -2.688301      2.212876      7.641643
  C      -1.673872      1.261955      7.028536
  O      -2.369122      0.052521      6.656093
  C      -1.576512     -0.979295      6.203421
  O      -0.425654     -0.810983      5.828851
  N      -2.329404     -2.146298      6.280894
  C      -1.615038     -3.318936      5.741595
  C      -2.014658     -4.656209      6.425251
  C      -2.359312     -4.466509      7.918526
  C      -1.105901     -4.227309      8.762633
  C      -0.202313     -5.481590      8.792237
  C      -0.487223     -6.410710      7.600194
  C      -0.775043     -5.615522      6.323405
  H      -0.481796      3.360627      2.175641
  H      -0.390122      2.831879      0.480560
  H      -0.808838      1.665115      1.750699
  H      -2.851337      2.424197      0.421964
  H      -2.544119      4.087446      0.926379
  H      -4.309391      3.107141      2.311061
  H      -2.859686      3.421386      3.324344
  H      -2.935778     -0.814031      3.193040
  H      -4.930258     -1.331877      1.142571
  H      -4.920520     -2.495851      2.489054
  H      -4.115439     -4.300596      0.209389
  H      -4.678764     -2.721982     -0.290952
  H      -3.303792     -3.755798     -2.070426
  H      -1.923308     -3.858105     -0.985055
  H      -1.467459     -1.866508     -2.161352
  H      -3.161838     -1.382133     -2.248823
  H      -3.135460     -0.347940     -0.162928
  H      -1.412175     -0.217944     -0.487593
  H      -1.095571     -2.464811      0.703250
  H      -1.617273     -1.171159      1.754312
  H      -9.915798     -0.111673     10.134502
  H      -9.498976     -1.250284     11.433402
  H     -11.200109     -0.985593     10.996075
  H     -10.815479     -2.038833      8.747047
  H     -10.385017     -3.166797     10.041195
  H      -7.960687     -2.500006      9.786957
  H      -8.414208     -1.434958      8.432945
  H      -8.592326     -5.184885      6.577167
  H      -6.695617     -6.128526      5.569304
  H      -5.810436     -4.593886      5.731374
  H      -7.882562     -6.637064      3.371733
  H      -8.994156     -5.510563      4.127527
  H      -9.327137     -5.797134      1.579135
  H      -7.772185     -4.987889      1.375549
  H      -9.104384     -3.072236      1.309714
  H     -10.421673     -3.811711      2.220276
  H      -9.443093     -3.314473      4.332298
  H      -9.035803     -1.892588      3.379514
  H      -7.050869     -2.620909      4.591795
  H      -6.792967     -2.867686      2.866382
  H      -2.752027      4.096420      8.736256
  H      -1.362179      3.950228      7.641602
  H      -1.380748      3.050707      9.171283
  H      -3.296921      1.647581      8.365189
  H      -3.383382      2.565609      6.864539
  H      -0.889017      1.009175      7.760140
  H      -1.181102      1.700260      6.146428
  H      -3.794742     -2.594839      5.819908
  H      -0.539814     -3.118480      5.835704
  H      -1.810802     -3.497568      4.650332
  H      -3.070144     -3.635816      8.019713
  H      -2.882344     -5.371411      8.269410
  H      -0.554408     -3.373419      8.336490
  H      -1.382749     -3.930099      9.785244
  H      -0.354876     -6.038738      9.729794
  H       0.856695     -5.178803      8.779688
  H      -1.343453     -7.062823      7.836735
  H       0.367505     -7.084292      7.431718
  H      -0.894972     -6.299409      5.475111
  H       0.118906     -5.013436      6.091595
  N      -4.615465     -2.298052      5.119750
  H      -5.427469     -2.200081      5.752040
  H      -4.585915     -1.536481      4.425042
  H      -3.297536     -1.730104      5.547374
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.328964265144
  N      -2.824393     -3.685946      2.316199
  C      -1.864858     -4.666138      1.791116
  C      -1.821856     -5.917529      2.654238
  N      -3.158286     -6.187264      3.228714
  C      -4.161982     -6.584193      2.210042
  C      -5.555036     -6.378346      2.776734
  N      -5.672123     -5.012021      3.314556
  Mo     -3.911822     -4.243884      3.988738
  N      -3.208169     -5.099957      5.685629
  C      -3.488442     -6.534263      5.682848
  C      -3.082848     -7.188836      4.340944
  H      -4.566879     -6.701897      5.838910
  H      -2.977591     -7.056967      6.510231
  H      -3.743865     -8.037965      4.109739
  H      -2.057661     -7.583135      4.383925
  H      -6.275218     -6.576427      1.960090
  H      -5.748813     -7.154917      3.548534
  H      -4.023664     -5.931161      1.339875
  H      -4.012926     -7.633189      1.889748
  H      -0.833941     -4.263933      1.741100
  H      -2.117051     -4.965965      0.755620
  H      -1.142983     -5.770164      3.502812
  H      -1.447211     -6.779705      2.065359
  C      -0.943207      2.742458      1.341539
  C      -2.427294      3.065295      1.181527
  C      -3.244119      2.846529      2.447674
  O      -3.167114      1.468373      2.898376
  C      -4.049501      0.617539      2.300169
  O      -4.946234      0.959989      1.542077
  N      -3.824320     -0.670231      2.735144
  C      -4.284664     -1.781076      1.896538
  C      -3.166679     -2.658658      1.288252
  C      -3.784154     -3.298030     -0.015085
  C      -2.836089     -3.334946     -1.215191
  C      -2.383001     -1.923236     -1.624597
  C      -2.191622     -1.005061     -0.395349
  C      -1.932306     -1.820461      0.876359
  C     -10.202193     -1.176752     10.684844
  C     -10.130794     -2.269584      9.618861
  C      -8.741905     -2.362257      9.018296
  O      -8.734407     -3.469493      8.083770
  C      -7.688770     -3.495885      7.207907
  O      -6.755704     -2.693755      7.246443
  N      -7.825496     -4.538493      6.353673
  C      -6.789880     -5.002161      5.439385
  C      -6.994515     -4.694779      3.937888
  C      -8.168240     -5.541481      3.394148
  C      -8.640429     -5.043690      2.028767
  C      -9.318130     -3.661700      2.167448
  C      -8.839096     -2.938034      3.436202
  C      -7.354573     -3.195788      3.706182
  C      -2.008629      3.366912      8.436553
  C      -2.689993      2.207191      7.711399
  C      -1.679865      1.271719      7.065827
  O      -2.376108      0.068961      6.672442
  C      -1.583868     -0.964045      6.219130
  O      -0.429662     -0.796803      5.855674
  N      -2.339514     -2.131627      6.287025
  C      -1.618078     -3.301791      5.747263
  C      -2.015476     -4.639582      6.428390
  C      -2.354571     -4.453697      7.923329
  C      -1.098859     -4.212738      8.763422
  C      -0.191436     -5.464313      8.788406
  C      -0.478389     -6.392657      7.596491
  C      -0.774465     -5.597649      6.321303
  H      -0.470997      3.391611      2.094717
  H      -0.407369      2.882267      0.392182
  H      -0.797583      1.698522      1.655498
  H      -2.864190      2.461163      0.371287
  H      -2.559022      4.120653      0.889445
  H      -4.297378      3.111448      2.286656
  H      -2.836114      3.429623      3.283458
  H      -2.907781     -0.804901      3.161415
  H      -4.913633     -1.326230      1.123540
  H      -4.907861     -2.477514      2.477603
  H      -4.156054     -4.304736      0.224629
  H      -4.676802     -2.722100     -0.306354
  H      -3.330420     -3.835159     -2.062773
  H      -1.952748     -3.946859     -0.974148
  H      -1.441710     -1.997454     -2.190959
  H      -3.123304     -1.476989     -2.306920
  H      -3.090966     -0.386107     -0.249233
  H      -1.365119     -0.298833     -0.567702
  H      -1.083361     -2.497569      0.701147
  H      -1.611826     -1.170674      1.704087
  H      -9.933213     -0.194568     10.267938
  H      -9.513755     -1.386581     11.517348
  H     -11.216262     -1.098770     11.099721
  H     -10.855417     -2.067890      8.814237
  H     -10.400650     -3.244071     10.056105
  H      -7.983390     -2.549530      9.795698
  H      -8.463846     -1.440241      8.487259
  H      -8.618441     -5.144778      6.536775
  H      -6.709124     -6.092913      5.564941
  H      -5.823174     -4.560851      5.723741
  H      -7.899820     -6.606767      3.370010
  H      -9.002167     -5.462081      4.112785
  H      -9.325996     -5.767938      1.563685
  H      -7.766476     -4.966777      1.362124
  H      -9.094715     -3.046344      1.281738
  H     -10.413277     -3.774872      2.199311
  H      -9.431486     -3.266769      4.305717
  H      -9.011775     -1.854643      3.343431
  H      -7.032549     -2.588067      4.558306
  H      -6.778932     -2.855440      2.835528
  H      -2.749708      4.056400      8.863574
  H      -1.367693      3.947469      7.755299
  H      -1.372629      2.999873      9.255489
  H      -3.293782      1.619424      8.420925
  H      -3.391195      2.581939      6.949825
  H      -0.888930      1.003783      7.785760
  H      -1.192301      1.731217      6.191746
  H      -3.800855     -2.578535      5.814131
  H      -0.544405     -3.097972      5.847089
  H      -1.807132     -3.480613      4.654068
  H      -3.066701     -3.624419      8.029030
  H      -2.873840     -5.360529      8.274680
  H      -0.551401     -3.356470      8.336844
  H      -1.373883     -3.917716      9.787211
  H      -0.338476     -6.022945      9.725957
  H       0.866668     -5.158544      8.771833
  H      -1.331027     -7.048655      7.835802
  H       0.378096     -7.062815      7.423187
  H      -0.897601     -6.282205      5.474857
  H       0.117421     -4.994512      6.084058
  N      -4.613827     -2.279817      5.104454
  H      -5.432353     -2.175564      5.729169
  H      -4.574371     -1.521273      4.408742
  H      -3.297770     -1.714014      5.543960
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.329330368997
  N      -2.820708     -3.693477      2.307623
  C      -1.861924     -4.681178      1.790797
  C      -1.822810     -5.927006      2.662497
  N      -3.161038     -6.190695      3.238222
  C      -4.165426     -6.594969      2.222101
  C      -5.558356     -6.381801      2.786478
  N      -5.672925     -5.010302      3.312352
  Mo     -3.911301     -4.236968      3.984387
  N      -3.213403     -5.085689      5.692060
  C      -3.497361     -6.520472      5.695861
  C      -3.088197     -7.184381      4.358781
  H      -4.576903     -6.684103      5.848269
  H      -2.991407     -7.039579      6.528680
  H      -3.749053     -8.034938      4.132030
  H      -2.063508     -7.579164      4.406650
  H      -6.278370     -6.585588      1.970930
  H      -5.753979     -7.151647      3.564516
  H      -4.025397     -5.949971      1.346362
  H      -4.018171     -7.647094      1.910968
  H      -0.829916     -4.281955      1.740218
  H      -2.113173     -4.988006      0.757545
  H      -1.144010     -5.774228      3.510008
  H      -1.449307     -6.793750      2.079655
  C      -0.939043      2.796170      1.328379
  C      -2.428179      3.092206      1.164968
  C      -3.246535      2.849593      2.425888
  O      -3.154300      1.468942      2.865268
  C      -4.036023      0.615558      2.269410
  O      -4.939291      0.956254      1.517975
  N      -3.815491     -0.669636      2.715444
  C      -4.278070     -1.785597      1.883327
  C      -3.164733     -2.670353      1.273875
  C      -3.794656     -3.312782     -0.021770
  C      -2.851337     -3.380881     -1.224180
  C      -2.374105     -1.983612     -1.652358
  C      -2.175454     -1.047307     -0.437976
  C      -1.928785     -1.838161      0.851895
  C     -10.209251     -1.236813     10.739147
  C     -10.145311     -2.300538      9.643570
  C      -8.759450     -2.380044      9.034536
  O      -8.759929     -3.463451      8.072392
  C      -7.698979     -3.488202      7.214899
  O      -6.761318     -2.693800      7.282219
  N      -7.834684     -4.512210      6.339101
  C      -6.795800     -4.979721      5.429860
  C      -6.995688     -4.681149      3.926764
  C      -8.172464     -5.523668      3.383891
  C      -8.635304     -5.032219      2.013393
  C      -9.311200     -3.648586      2.143646
  C      -8.829882     -2.917404      3.407526
  C      -7.347319     -3.182028      3.682863
  C      -1.979703      3.344159      8.503433
  C      -2.676114      2.195346      7.775052
  C      -1.681760      1.283369      7.072755
  O      -2.380292      0.081487      6.678878
  C      -1.589968     -0.950983      6.220622
  O      -0.435345     -0.784433      5.859218
  N      -2.346395     -2.119948      6.285481
  C      -1.622785     -3.289772      5.745728
  C      -2.018226     -4.625574      6.430556
  C      -2.354182     -4.436629      7.925722
  C      -1.097167     -4.191913      8.762810
  C      -0.188594     -5.442486      8.790451
  C      -0.476626     -6.374133      7.601507
  C      -0.776433     -5.583518      6.324374
  H      -0.481898      3.446448      2.089885
  H      -0.402499      2.955310      0.382436
  H      -0.775417      1.751760      1.631871
  H      -2.850138      2.485408      0.348946
  H      -2.578795      4.146913      0.879618
  H      -4.302518      3.102433      2.262907
  H      -2.849235      3.429112      3.269314
  H      -2.899973     -0.804918      3.144105
  H      -4.909977     -1.334937      1.110230
  H      -4.899661     -2.477407      2.468855
  H      -4.183512     -4.310218      0.229287
  H      -4.678461     -2.725134     -0.316899
  H      -3.357712     -3.882090     -2.064047
  H      -1.978529     -4.006017     -0.979174
  H      -1.430874     -2.081654     -2.211881
  H      -3.103335     -1.537333     -2.346538
  H      -3.066901     -0.413817     -0.306387
  H      -1.340078     -0.354375     -0.621131
  H      -1.076816     -2.516523      0.698374
  H      -1.615847     -1.170962      1.668410
  H      -9.927596     -0.246450     10.350791
  H      -9.526697     -1.477532     11.568134
  H     -11.224212     -1.159014     11.151929
  H     -10.873626     -2.075884      8.848433
  H     -10.414761     -3.285987     10.055775
  H      -7.997362     -2.587364      9.803165
  H      -8.482700     -1.445148      8.525408
  H      -8.638522     -5.110093      6.501031
  H      -6.716782     -6.069907      5.560880
  H      -5.829335     -4.539285      5.712976
  H      -7.910939     -6.591068      3.369207
  H      -9.008911     -5.433104      4.098304
  H      -9.319544     -5.757192      1.547455
  H      -7.757482     -4.959445      1.351344
  H      -9.088435     -3.039248      1.253590
  H     -10.406418     -3.760545      2.177546
  H      -9.426038     -3.235438      4.278505
  H      -8.995691     -1.833769      3.305652
  H      -7.023492     -2.568950      4.530408
  H      -6.768701     -2.852035      2.810471
  H      -2.711240      4.016089      8.972820
  H      -1.368284      3.946979      7.814404
  H      -1.311843      2.963208      9.290025
  H      -3.249505      1.584994      8.490701
  H      -3.407379      2.582039      7.048243
  H      -0.863798      1.007771      7.758997
  H      -1.228280      1.766162      6.193000
  H      -3.804791     -2.565713      5.806051
  H      -0.549576     -3.084144      5.844652
  H      -1.809671     -3.473591      4.652179
  H      -3.067404     -3.608162      8.031268
  H      -2.871112     -5.343567      8.280176
  H      -0.551282     -3.336498      8.332483
  H      -1.371128     -3.893657      9.785987
  H      -0.334135     -5.998581      9.729755
  H       0.869313     -5.136092      8.771676
  H      -1.327846     -7.030851      7.844177
  H       0.380389     -7.043631      7.428096
  H      -0.901065     -6.271666      5.481617
  H       0.114529     -4.980832      6.082268
  N      -4.612285     -2.267119      5.090090
  H      -5.433733     -2.159362      5.711208
  H      -4.571095     -1.511978      4.392074
  H      -3.293910     -1.700430      5.536603
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.329970090675
  N      -2.823005     -3.708801      2.296473
  C      -1.867464     -4.700607      1.782476
  C      -1.825479     -5.940189      2.662981
  N      -3.161702     -6.200931      3.243468
  C      -4.165147     -6.615594      2.231239
  C      -5.557873     -6.397402      2.792796
  N      -5.672816     -5.022824      3.308325
  Mo     -3.912936     -4.240824      3.977160
  N      -3.218572     -5.080212      5.694027
  C      -3.496115     -6.515921      5.704384
  C      -3.086416     -7.186254      4.371048
  H      -4.574677     -6.683188      5.859620
  H      -2.986959     -7.028197      6.539466
  H      -3.746141     -8.039109      4.150209
  H      -2.060949     -7.578951      4.420866
  H      -6.277420     -6.606658      1.978286
  H      -5.755195     -7.161521      3.576021
  H      -4.024795     -5.979584      1.349031
  H      -4.017000     -7.670675      1.931069
  H      -0.835519     -4.302569      1.724241
  H      -2.125080     -5.014272      0.753359
  H      -1.144870     -5.781231      3.507734
  H      -1.452933     -6.810619      2.085149
  C      -0.927716      2.865727      1.395448
  C      -2.421067      3.114811      1.195884
  C      -3.261231      2.841424      2.435530
  O      -3.159668      1.455844      2.857705
  C      -4.033005      0.602468      2.249162
  O      -4.921710      0.942861      1.480612
  N      -3.822703     -0.682957      2.701274
  C      -4.280057     -1.801848      1.870051
  C      -3.167397     -2.687022      1.260606
  C      -3.800042     -3.330592     -0.032317
  C      -2.865081     -3.394198     -1.241777
  C      -2.389755     -1.995969     -1.668426
  C      -2.183394     -1.062489     -0.453657
  C      -1.934270     -1.852609      0.835890
  C     -10.162346     -1.225823     10.759284
  C     -10.117688     -2.283158      9.656407
  C      -8.745646     -2.351987      9.015366
  O      -8.761540     -3.433501      8.051421
  C      -7.697577     -3.471436      7.197107
  O      -6.759273     -2.676953      7.254946
  N      -7.840995     -4.494425      6.321427
  C      -6.800973     -4.972986      5.420216
  C      -6.997488     -4.689126      3.914529
  C      -8.171769     -5.537085      3.374202
  C      -8.630493     -5.054333      1.999337
  C      -9.313043     -3.673427      2.121106
  C      -8.830503     -2.928919      3.377237
  C      -7.348061     -3.192553      3.654938
  C      -1.948416      3.320690      8.545080
  C      -2.665733      2.180405      7.823754
  C      -1.691854      1.287830      7.070415
  O      -2.394963      0.087203      6.679708
  C      -1.604813     -0.941976      6.216085
  O      -0.450759     -0.773096      5.854637
  N      -2.359013     -2.113670      6.277957
  C      -1.631596     -3.281702      5.739671
  C      -2.024913     -4.614768      6.430753
  C      -2.363893     -4.419774      7.924427
  C      -1.108609     -4.170201      8.762993
  C      -0.200130     -5.420546      8.798825
  C      -0.483946     -6.356504      7.612122
  C      -0.781337     -5.571161      6.331256
  H      -0.509503      3.529813      2.167335
  H      -0.373629      3.041315      0.462529
  H      -0.739123      1.827237      1.703639
  H      -2.803935      2.497996      0.368152
  H      -2.598513      4.165317      0.910409
  H      -4.317295      3.082086      2.255135
  H      -2.889563      3.413069      3.296048
  H      -2.913756     -0.820189      3.143996
  H      -4.914786     -1.355504      1.096691
  H      -4.899809     -2.493462      2.458053
  H      -4.183019     -4.330237      0.219811
  H      -4.688817     -2.747199     -0.321147
  H      -3.378263     -3.891849     -2.079701
  H      -1.991149     -4.021096     -1.006812
  H      -1.449922     -2.092856     -2.233997
  H      -3.122929     -1.547204     -2.356845
  H      -3.071596     -0.424849     -0.318414
  H      -1.345643     -0.373626     -0.640347
  H      -1.079931     -2.528130      0.682498
  H      -1.624285     -1.183189      1.651616
  H      -9.889351     -0.232589     10.371857
  H      -9.463753     -1.470814     11.573442
  H     -11.169361     -1.151875     11.191870
  H     -10.866218     -2.058526      8.880232
  H     -10.371334     -3.272355     10.069675
  H      -7.964202     -2.554900      9.765447
  H      -8.487255     -1.413875      8.502241
  H      -8.652434     -5.083667      6.478633
  H      -6.720365     -6.062127      5.562106
  H      -5.835051     -4.529006      5.700691
  H      -7.908886     -6.604107      3.367575
  H      -9.011076     -5.443123      4.084842
  H      -9.309119     -5.784256      1.532920
  H      -7.749811     -4.980064      1.341184
  H      -9.097868     -3.070547      1.224773
  H     -10.407471     -3.791545      2.160604
  H      -9.426740     -3.236480      4.251763
  H      -8.994983     -1.846300      3.263516
  H      -7.022964     -2.570584      4.495921
  H      -6.769265     -2.872363      2.778643
  H      -2.665357      3.978787      9.054830
  H      -1.367656      3.939790      7.844101
  H      -1.248656      2.929905      9.298649
  H      -3.209036      1.554738      8.549697
  H      -3.424417      2.577102      7.131209
  H      -0.849001      1.005422      7.722862
  H      -1.272931      1.789218      6.183993
  H      -3.813023     -2.561536      5.793702
  H      -0.558858     -3.072468      5.837552
  H      -1.816310     -3.471909      4.647053
  H      -3.079073     -3.592604      8.025308
  H      -2.879798     -5.326342      8.281335
  H      -0.561844     -3.316949      8.329444
  H      -1.384881     -3.866748      9.784029
  H      -0.349711     -5.973106      9.739587
  H       0.857932     -5.114433      8.783256
  H      -1.335159     -7.013196      7.854770
  H       0.374054     -7.025940      7.443189
  H      -0.902754     -6.263311      5.491064
  H       0.109251     -4.967988      6.088905
  N      -4.617610     -2.265376      5.071349
  H      -5.440270     -2.155281      5.689414
  H      -4.578094     -1.513610      4.369427
  H      -3.297655     -1.694357      5.523340
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.330353202503
  N      -2.822460     -3.716008      2.288917
  C      -1.868442     -4.709019      1.776217
  C      -1.823556     -5.944766      2.661796
  N      -3.158233     -6.204299      3.244570
  C      -4.160207     -6.624255      2.234006
  C      -5.552778     -6.404629      2.793981
  N      -5.668840     -5.029553      3.306132
  Mo     -3.910856     -4.241773      3.971673
  N      -3.219484     -5.075560      5.693597
  C      -3.492926     -6.511445      5.706782
  C      -3.082342     -7.184939      4.375728
  H      -4.570974     -6.681057      5.863277
  H      -2.982242     -7.020081      6.543089
  H      -3.741422     -8.038928      4.157787
  H      -2.056422     -7.576376      4.427215
  H      -6.271918     -6.615873      1.979734
  H      -5.751149     -7.166810      3.578842
  H      -4.020140     -5.992200      1.348906
  H      -4.010746     -7.680495      1.938901
  H      -0.836951     -4.310786      1.713059
  H      -2.130080     -5.026532      0.749403
  H      -1.142065     -5.781920      3.505065
  H      -1.451008     -6.817013      2.086711
  C      -0.909422      2.923467      1.446187
  C      -2.404726      3.131697      1.216037
  C      -3.260801      2.837048      2.439383
  O      -3.152065      1.448370      2.850753
  C      -4.021169      0.595596      2.235492
  O      -4.901561      0.936855      1.458008
  N      -3.818249     -0.690534      2.690052
  C      -4.278131     -1.809644      1.860832
  C      -3.170710     -2.699343      1.249603
  C      -3.811705     -3.350895     -0.034492
  C      -2.889613     -3.412408     -1.254041
  C      -2.425452     -2.012633     -1.688007
  C      -2.203702     -1.079119     -0.476406
  C      -1.940613     -1.868590      0.810412
  C     -10.122466     -1.202040     10.763733
  C     -10.092649     -2.260737      9.661524
  C      -8.734732     -2.317967      8.989845
  O      -8.761175     -3.403786      8.031100
  C      -7.697807     -3.452524      7.175921
  O      -6.758044     -2.658875      7.223135
  N      -7.845137     -4.481123      6.307329
  C      -6.802992     -4.967551      5.413689
  C      -6.996312     -4.696360      3.905744
  C      -8.165602     -5.553552      3.368319
  C      -8.625970     -5.078475      1.991212
  C      -9.318688     -3.702481      2.108035
  C      -8.835792     -2.946627      3.357533
  C      -7.351716     -3.203536      3.632951
  C      -1.938105      3.297546      8.594556
  C      -2.666817      2.162865      7.875641
  C      -1.705162      1.287935      7.087118
  O      -2.409430      0.089419      6.690610
  C      -1.617307     -0.935332      6.221929
  O      -0.463209     -0.762365      5.862678
  N      -2.369034     -2.109422      6.276770
  C      -1.636384     -3.274141      5.738798
  C      -2.028181     -4.607004      6.431187
  C      -2.370711     -4.411110      7.923940
  C      -1.117559     -4.158471      8.764986
  C      -0.207839     -5.407773      8.804475
  C      -0.487025     -6.344869      7.617445
  C      -0.782647     -5.561086      6.335277
  H      -0.523751      3.604465      2.220204
  H      -0.341863      3.105771      0.522649
  H      -0.699940      1.893196      1.767396
  H      -2.754972      2.503883      0.382151
  H      -2.604964      4.176751      0.925699
  H      -4.316617      3.068281      2.245604
  H      -2.908614      3.403822      3.311238
  H      -2.913421     -0.831231      3.140480
  H      -4.914220     -1.363531      1.088424
  H      -4.898352     -2.498473      2.452859
  H      -4.185465     -4.352443      0.224583
  H      -4.707594     -2.774620     -0.315585
  H      -3.409900     -3.913965     -2.085260
  H      -2.010284     -4.034904     -1.028181
  H      -1.494109     -2.106284     -2.268041
  H      -3.170739     -1.565795     -2.364548
  H      -3.089287     -0.439892     -0.330883
  H      -1.366658     -0.392596     -0.673706
  H      -1.089198     -2.545711      0.647380
  H      -1.621433     -1.198476      1.621891
  H      -9.869126     -0.206474     10.368925
  H      -9.402219     -1.438700     11.561237
  H     -11.119657     -1.138022     11.220019
  H     -10.861217     -2.044621      8.902720
  H     -10.326878     -3.251591     10.082205
  H      -7.934073     -2.508684      9.722557
  H      -8.498198     -1.379159      8.467267
  H      -8.658864     -5.066898      6.466560
  H      -6.719627     -6.055580      5.564695
  H      -5.838649     -4.519201      5.693006
  H      -7.896817     -6.618942      3.366361
  H      -9.006418     -5.461697      4.077480
  H      -9.298381     -5.814616      1.525601
  H      -7.744773     -4.999386      1.334256
  H      -9.113021     -3.103570      1.206820
  H     -10.411912     -3.829445      2.153741
  H      -9.428679     -3.249214      4.235937
  H      -9.004027     -1.865490      3.235827
  H      -7.025422     -2.572375      4.466859
  H      -6.776572     -2.890276      2.751453
  H      -2.645944      3.943514      9.131793
  H      -1.378968      3.930113      7.888157
  H      -1.217480      2.900640      9.325085
  H      -3.187994      1.524183      8.606424
  H      -3.444103      2.565927      7.207914
  H      -0.847833      0.999180      7.717249
  H      -1.307799      1.806225      6.200500
  H      -3.818440     -2.558717      5.787098
  H      -0.564426     -3.061239      5.838820
  H      -1.818038     -3.466065      4.646470
  H      -3.088333     -3.585963      8.022465
  H      -2.885134     -5.318724      8.280370
  H      -0.570777     -3.305221      8.331416
  H      -1.396449     -3.853940      9.784978
  H      -0.360064     -5.959824      9.745103
  H       0.849957     -5.100609      8.792251
  H      -1.337644     -7.002892      7.858350
  H       0.372484     -7.013012      7.450998
  H      -0.900586     -6.254385      5.495276
  H       0.107252     -4.956240      6.094612
  N      -4.621016     -2.263586      5.059573
  H      -5.444921     -2.152095      5.674832
  H      -4.581195     -1.513192      4.355755
  H      -3.302346     -1.690010      5.517212
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.330866139120
  N      -2.823923     -3.725443      2.280257
  C      -1.869954     -4.716824      1.767002
  C      -1.819546     -5.950081      2.656158
  N      -3.151225     -6.210904      3.243448
  C      -4.152416     -6.638725      2.236411
  C      -5.544558     -6.418915      2.796166
  N      -5.662688     -5.043309      3.304948
  Mo     -3.907710     -4.247415      3.965683
  N      -3.218140     -5.075652      5.691842
  C      -3.485003     -6.511913      5.706888
  C      -3.070840     -7.186614      4.378100
  H      -4.562407     -6.686071      5.863618
  H      -2.972665     -7.016606      6.544459
  H      -3.725908     -8.044278      4.163153
  H      -2.042771     -7.572405      4.431398
  H      -6.263903     -6.633073      1.983010
  H      -5.742592     -7.179179      3.583021
  H      -4.014748     -6.011593      1.347534
  H      -4.000416     -7.696214      1.947469
  H      -0.839776     -4.316310      1.699007
  H      -2.135555     -5.036823      0.741946
  H      -1.135888     -5.783760      3.497053
  H      -1.446914     -6.822978      2.082070
  C      -0.895308      2.973322      1.516918
  C      -2.389890      3.145293      1.253651
  C      -3.263051      2.827174      2.458198
  O      -3.147048      1.434400      2.855315
  C      -4.012382      0.583760      2.232208
  O      -4.880036      0.926609      1.441397
  N      -3.815320     -0.704552      2.683919
  C      -4.279667     -1.821348      1.855123
  C      -3.178317     -2.713214      1.239348
  C      -3.827405     -3.371077     -0.036646
  C      -2.918483     -3.425608     -1.266363
  C      -2.471239     -2.021710     -1.705027
  C      -2.235377     -1.090533     -0.494543
  C      -1.953839     -1.882364      0.786662
  C     -10.069685     -1.142852     10.743941
  C     -10.054776     -2.218244      9.657550
  C      -8.715702     -2.265779      8.948161
  O      -8.752712     -3.366451      8.006933
  C      -7.693273     -3.431314      7.147246
  O      -6.755465     -2.633997      7.169782
  N      -7.846592     -4.471738      6.293456
  C      -6.802968     -4.967773      5.407932
  C      -6.992909     -4.709392      3.897723
  C      -8.159903     -5.572644      3.363627
  C      -8.620839     -5.103371      1.984520
  C      -9.319913     -3.730672      2.097139
  C      -8.833774     -2.964872      3.339738
  C      -7.348660     -3.219532      3.611798
  C      -1.942711      3.279465      8.636851
  C      -2.680249      2.141926      7.931151
  C      -1.730390      1.285751      7.109260
  O      -2.432941      0.086135      6.710984
  C      -1.636879     -0.930796      6.233868
  O      -0.483448     -0.749828      5.876186
  N      -2.383254     -2.109146      6.277242
  C      -1.642500     -3.268018      5.738456
  C      -2.029722     -4.602827      6.430281
  C      -2.374461     -4.409821      7.922966
  C      -1.122852     -4.153936      8.765565
  C      -0.210014     -5.400962      8.804852
  C      -0.484210     -6.336890      7.615556
  C      -0.780679     -5.552025      6.334321
  H      -0.542634      3.668335      2.294094
  H      -0.311675      3.162357      0.604780
  H      -0.669351      1.950843      1.851025
  H      -2.707591      2.510490      0.412023
  H      -2.609465      4.185712      0.960775
  H      -4.318100      3.049042      2.250198
  H      -2.931872      3.386940      3.342781
  H      -2.914231     -0.850232      3.140678
  H      -4.918085     -1.373615      1.085498
  H      -4.899508     -2.508648      2.451506
  H      -4.189993     -4.375625      0.226979
  H      -4.731415     -2.802858     -0.308270
  H      -3.443972     -3.931991     -2.091388
  H      -2.031355     -4.040477     -1.050608
  H      -1.549445     -2.107448     -2.301323
  H      -3.231275     -1.577833     -2.366906
  H      -3.120158     -0.453357     -0.335370
  H      -1.401587     -0.403232     -0.701759
  H      -1.104195     -2.558619      0.610726
  H      -1.626833     -1.212991      1.595519
  H      -9.848136     -0.148966     10.326422
  H      -9.319840     -1.353779     11.521049
  H     -11.052778     -1.090269     11.231201
  H     -10.848691     -2.025973      8.918724
  H     -10.260537     -3.205731     10.100430
  H      -7.891371     -2.432510      9.659997
  H      -8.508659     -1.331338      8.405286
  H      -8.660606     -5.054978      6.461154
  H      -6.716149     -6.054524      5.568619
  H      -5.840364     -4.514182      5.685585
  H      -7.888689     -6.637092      3.366152
  H      -9.001957     -5.480393      4.071315
  H      -9.288934     -5.843575      1.519186
  H      -7.738873     -5.021334      1.328880
  H      -9.122970     -3.136428      1.190916
  H     -10.412130     -3.863736      2.149937
  H      -9.423567     -3.260647      4.222337
  H      -9.002679     -1.884797      3.210128
  H      -7.018438     -2.580152      4.438272
  H      -6.776612     -2.915321      2.724644
  H      -2.641635      3.913568      9.199294
  H      -1.410872      3.922873      7.919389
  H      -1.197551      2.885442      9.344145
  H      -3.172467      1.492592      8.672457
  H      -3.479955      2.543290      7.289550
  H      -0.856840      0.995714      7.715482
  H      -1.358657      1.819465      6.220615
  H      -3.825794     -2.560926      5.781062
  H      -0.571825     -3.048909      5.841031
  H      -1.820842     -3.460744      4.646374
  H      -3.096090     -3.588465      8.021679
  H      -2.885284     -5.320273      8.277395
  H      -0.577813     -3.298985      8.333119
  H      -1.403451     -3.850984      9.785537
  H      -0.363296     -5.954957      9.744151
  H       0.847010     -5.091110      8.795804
  H      -1.332893     -6.998136      7.854074
  H       0.377735     -7.001922      7.449201
  H      -0.894489     -6.244492      5.492610
  H       0.107115     -4.943124      6.096271
  N      -4.626407     -2.267706      5.048638
  H      -5.451068     -2.156566      5.662035
  H      -4.588192     -1.517966      4.343454
  H      -3.310693     -1.689728      5.512819
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.331318271780
  N      -2.825126     -3.727675      2.269112
  C      -1.871107     -4.716237      1.753973
  C      -1.813025     -5.946300      2.647169
  N      -3.141459     -6.208553      3.237983
  C      -4.141463     -6.640780      2.233303
  C      -5.532604     -6.422147      2.793915
  N      -5.652509     -5.048735      3.306367
  Mo     -3.900288     -4.245896      3.958697
  N      -3.212699     -5.070113      5.687133
  C      -3.475322     -6.506113      5.702058
  C      -3.058151     -7.180828      4.374787
  H      -4.552416     -6.683236      5.858323
  H      -2.962632     -7.009119      6.540341
  H      -3.710051     -8.041258      4.161844
  H      -2.028372     -7.561903      4.429910
  H      -6.252615     -6.634604      1.981038
  H      -5.731396     -7.183990      3.579108
  H      -4.006690     -6.015690      1.342614
  H      -3.987171     -7.698573      1.947188
  H      -0.842774     -4.312581      1.679323
  H      -2.142261     -5.039368      0.731351
  H      -1.127697     -5.775380      3.485803
  H      -1.439322     -6.819685      2.074462
  C      -0.854119      2.997020      1.580487
  C      -2.347409      3.159860      1.303432
  C      -3.227197      2.820095      2.496375
  O      -3.110944      1.420211      2.870171
  C      -3.979864      0.580546      2.237862
  O      -4.841546      0.935832      1.446055
  N      -3.796874     -0.712831      2.681197
  C      -4.276783     -1.822237      1.852230
  C      -3.189815     -2.722104      1.226400
  C      -3.859707     -3.389324     -0.033077
  C      -2.975565     -3.443536     -1.280841
  C      -2.546824     -2.038041     -1.732979
  C      -2.282882     -1.106068     -0.529188
  C      -1.972206     -1.897496      0.745405
  C     -10.024974     -1.076331     10.718246
  C     -10.021115     -2.172193      9.652224
  C      -8.704651     -2.205097      8.900781
  O      -8.748969     -3.322292      7.979467
  C      -7.693737     -3.401482      7.115324
  O      -6.757126     -2.602139      7.115987
  N      -7.848937     -4.456797      6.279577
  C      -6.800789     -4.961605      5.405047
  C      -6.987884     -4.723318      3.891575
  C      -8.141500     -5.609110      3.364134
  C      -8.608006     -5.157473      1.980728
  C      -9.330668     -3.796753      2.082867
  C      -8.851126     -3.009406      3.314998
  C      -7.361945     -3.242625      3.584507
  C      -1.958973      3.267951      8.687114
  C      -2.700267      2.121379      7.999499
  C      -1.759200      1.284754      7.148864
  O      -2.457280      0.082616      6.747843
  C      -1.655857     -0.923340      6.258625
  O      -0.502508     -0.731721      5.905733
  N      -2.396839     -2.105662      6.282079
  C      -1.645282     -3.256116      5.741232
  C      -2.028042     -4.594850      6.428398
  C      -2.376099     -4.408349      7.921116
  C      -1.126747     -4.151457      8.767030
  C      -0.210837     -5.396339      8.803553
  C      -0.478469     -6.327770      7.609042
  C      -0.774848     -5.538152      6.330814
  H      -0.514582      3.691211      2.364117
  H      -0.261838      3.193837      0.675568
  H      -0.624934      1.975121      1.913642
  H      -2.652977      2.531986      0.452186
  H      -2.572855      4.201793      1.020760
  H      -4.281726      3.042401      2.286663
  H      -2.902902      3.365124      3.392678
  H      -2.901956     -0.872232      3.145740
  H      -4.916810     -1.366482      1.088601
  H      -4.898604     -2.503911      2.455766
  H      -4.211002     -4.394976      0.241892
  H      -4.772847     -2.828197     -0.288936
  H      -3.514533     -3.956888     -2.092787
  H      -2.080153     -4.051649     -1.081397
  H      -1.641303     -2.119756     -2.354247
  H      -3.326976     -1.597629     -2.373364
  H      -3.163564     -0.468787     -0.349300
  H      -1.453086     -0.420623     -0.756572
  H      -1.129331     -2.576672      0.549259
  H      -1.626648     -1.227733      1.545960
  H      -9.847226     -0.085004     10.274530
  H      -9.240544     -1.251884     11.469502
  H     -10.989966     -1.041063     11.241851
  H     -10.843201     -2.011665      8.937064
  H     -10.189514     -3.154982     10.120594
  H      -7.854277     -2.341914      9.587637
  H      -8.534731     -1.275824      8.336147
  H      -8.660201     -5.040696      6.458617
  H      -6.706975     -6.046065      5.579299
  H      -5.841440     -4.498656      5.680496
  H      -7.854599     -6.669133      3.375735
  H      -8.986199     -5.523965      4.069557
  H      -9.261970     -5.911983      1.518384
  H      -7.725974     -5.064105      1.326563
  H      -9.149871     -3.209167      1.168997
  H     -10.419951     -3.949497      2.143464
  H      -9.434271     -3.301175      4.203081
  H      -9.033693     -1.933247      3.172353
  H      -7.035240     -2.586634      4.399389
  H      -6.797282     -2.945741      2.689751
  H      -2.650760      3.889544      9.271893
  H      -1.457671      3.921036      7.956708
  H      -1.188342      2.883485      9.372251
  H      -3.161028      1.463459      8.753237
  H      -3.522416      2.515225      7.382263
  H      -0.871158      0.996189      7.733547
  H      -1.412047      1.833062      6.259079
  H      -3.830123     -2.557509      5.776654
  H      -0.576493     -3.029815      5.849911
  H      -1.819202     -3.445368      4.649033
  H      -3.102046     -3.591193      8.021105
  H      -2.883604     -5.322513      8.270844
  H      -0.583035     -3.293670      8.338518
  H      -1.409804     -3.852918      9.787588
  H      -0.366324     -5.954947      9.739733
  H       0.845371     -5.083708      8.799897
  H      -1.325098     -6.993283      7.842446
  H       0.386391     -6.988777      7.441777
  H      -0.883026     -6.226978      5.485003
  H       0.110690     -4.923827      6.098489
  N      -4.628694     -2.264407      5.037892
  H      -5.454231     -2.152524      5.648920
  H      -4.588945     -1.514543      4.332328
  H      -3.318454     -1.684571      5.511176
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.331902957952
  N      -2.827653     -3.726986      2.257391
  C      -1.872118     -4.710609      1.738681
  C      -1.803001     -5.938463      2.634618
  N      -3.126676     -6.205850      3.231505
  C      -4.126656     -6.646230      2.231639
  C      -5.516871     -6.431374      2.794942
  N      -5.640458     -5.058819      3.308389
  Mo     -3.892248     -4.245600      3.951350
  N      -3.204135     -5.065039      5.681656
  C      -3.458306     -6.501688      5.696174
  C      -3.035172     -7.174443      4.370428
  H      -4.534634     -6.685064      5.851216
  H      -2.944188     -7.001763      6.535267
  H      -3.679525     -8.040978      4.159710
  H      -2.001783     -7.545469      4.427058
  H      -6.237946     -6.645779      1.983817
  H      -5.712749     -7.193703      3.580436
  H      -3.997658     -6.024171      1.338107
  H      -3.968032     -7.704303      1.949388
  H      -0.846496     -4.301830      1.657037
  H      -2.148824     -5.036184      0.718210
  H      -1.114889     -5.762145      3.469911
  H      -1.427257     -6.811016      2.061910
  C      -0.793405      2.988870      1.645745
  C      -2.283276      3.157053      1.352655
  C      -3.174713      2.805529      2.532872
  O      -3.068927      1.399250      2.887476
  C      -3.946545      0.574818      2.247615
  O      -4.796768      0.945165      1.450321
  N      -3.780174     -0.724357      2.679990
  C      -4.279243     -1.824352      1.850918
  C      -3.207839     -2.730933      1.212448
  C      -3.900909     -3.411232     -0.026588
  C      -3.043295     -3.471247     -1.292471
  C      -2.633559     -2.066521     -1.764328
  C      -2.343028     -1.127207     -0.572584
  C      -2.000594     -1.911064      0.698626
  C      -9.988832     -1.022827     10.691885
  C      -9.989783     -2.141101      9.649247
  C      -8.697018     -2.157107      8.857145
  O      -8.744377     -3.290334      7.955656
  C      -7.693075     -3.380555      7.087528
  O      -6.760324     -2.576746      7.066814
  N      -7.849058     -4.448479      6.267337
  C      -6.796640     -4.958973      5.401761
  C      -6.979690     -4.734286      3.886084
  C      -8.130794     -5.626847      3.362853
  C      -8.599728     -5.180726      1.978098
  C      -9.329392     -3.823979      2.077213
  C      -8.845189     -3.026083      3.301161
  C      -7.354662     -3.257135      3.565486
  C      -2.009020      3.267104      8.730026
  C      -2.745077      2.104934      8.062556
  C      -1.805906      1.286250      7.193556
  O      -2.494252      0.078494      6.790621
  C      -1.684295     -0.912726      6.287693
  O      -0.531708     -0.706545      5.939964
  N      -2.416283     -2.100891      6.288165
  C      -1.650366     -3.240038      5.744465
  C      -2.023717     -4.584891      6.425223
  C      -2.372990     -4.408608      7.918930
  C      -1.125155     -4.148876      8.766408
  C      -0.202718     -5.389121      8.796458
  C      -0.463076     -6.314429      7.595405
  C      -0.763717     -5.518254      6.322334
  H      -0.461660      3.679000      2.436188
  H      -0.189320      3.187705      0.749109
  H      -0.571260      1.965486      1.978474
  H      -2.581572      2.538428      0.492114
  H      -2.504035      4.202269      1.078730
  H      -4.226732      3.035362      2.318893
  H      -2.855214      3.335682      3.439810
  H      -2.890699     -0.900245      3.149210
  H      -4.922666     -1.359575      1.095574
  H      -4.901283     -2.501340      2.462342
  H      -4.241522     -4.416289      0.263809
  H      -4.822257     -2.856717     -0.267629
  H      -3.596218     -3.995063     -2.088212
  H      -2.140011     -4.072025     -1.107408
  H      -1.744526     -2.147198     -2.409068
  H      -3.432884     -1.633259     -2.385607
  H      -3.220399     -0.490787     -0.374740
  H      -1.519546     -0.442857     -0.824128
  H      -1.162902     -2.591561      0.485587
  H      -1.638470     -1.235784      1.487032
  H      -9.860802     -0.036110     10.221595
  H      -9.170845     -1.157013     11.415314
  H     -10.933729     -1.007101     11.251785
  H     -10.838468     -2.017148      8.958351
  H     -10.116738     -3.117401     10.143542
  H      -7.822330     -2.262222      9.518301
  H      -8.566522     -1.233627      8.272495
  H      -8.656739     -5.034175      6.456912
  H      -6.696381     -6.041606      5.585466
  H      -5.840549     -4.487781      5.675821
  H      -7.841130     -6.685673      3.378325
  H      -8.976035     -5.541900      4.067666
  H      -9.249239     -5.939402      1.516356
  H      -7.717855     -5.083454      1.324216
  H      -9.159290     -3.241534      1.158048
  H     -10.417195     -3.983466      2.146994
  H      -9.424229     -3.310216      4.194154
  H      -9.028477     -1.951231      3.150103
  H      -7.022801     -2.592525      4.371776
  H      -6.794195     -2.970318      2.664313
  H      -2.698629      3.877004      9.329495
  H      -1.537013      3.927081      7.986566
  H      -1.216054      2.899369      9.398831
  H      -3.176467      1.441690      8.828809
  H      -3.586629      2.484289      7.462799
  H      -0.906585      1.004135      7.763190
  H      -1.479101      1.845471      6.302778
  H      -3.838873     -2.555933      5.772384
  H      -0.584274     -3.003257      5.859081
  H      -1.819510     -3.425612      4.651768
  H      -3.105166     -3.597755      8.022937
  H      -2.874066     -5.328436      8.263151
  H      -0.585884     -3.286061      8.342374
  H      -1.409647     -3.857285      9.788540
  H      -0.357433     -5.954522      9.728656
  H       0.851771     -5.070824      8.797175
  H      -1.305305     -6.987083      7.823766
  H       0.406328     -6.968516      7.424557
  H      -0.865539     -6.201744      5.471091
  H       0.117316     -4.895392      6.095832
  N      -4.634887     -2.264672      5.027832
  H      -5.461929     -2.154634      5.636438
  H      -4.595064     -1.513969      4.322633
  H      -3.331604     -1.679684      5.511361
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.332586306527
  N      -2.832624     -3.722788      2.242849
  C      -1.876783     -4.701599      1.718614
  C      -1.793911     -5.926295      2.618267
  N      -3.111711     -6.199494      3.223363
  C      -4.112972     -6.648564      2.230032
  C      -5.501420     -6.437295      2.797666
  N      -5.627458     -5.066521      3.314861
  Mo     -3.882483     -4.242164      3.943255
  N      -3.191890     -5.056786      5.674155
  C      -3.439657     -6.493637      5.688135
  C      -3.009629     -7.164154      4.364299
  H      -4.515650     -6.681952      5.840613
  H      -2.925725     -6.991687      6.528441
  H      -3.644341     -8.038326      4.156124
  H      -1.971849     -7.522509      4.422264
  H      -6.224583     -6.651579      1.988588
  H      -5.694408     -7.201370      3.582256
  H      -3.991146     -6.030348      1.333142
  H      -3.950350     -7.707046      1.952006
  H      -0.854279     -4.287703      1.626653
  H      -2.161863     -5.030605      0.701446
  H      -1.102072     -5.742837      3.449068
  H      -1.415900     -6.798161      2.045918
  C      -0.708024      2.960127      1.716542
  C      -2.194064      3.149623      1.415889
  C      -3.095190      2.786564      2.584724
  O      -3.006797      1.372108      2.912293
  C      -3.898046      0.570739      2.262655
  O      -4.740752      0.964707      1.468604
  N      -3.754839     -0.735412      2.680246
  C      -4.282146     -1.821312      1.851914
  C      -3.231357     -2.736131      1.196953
  C      -3.953747     -3.426105     -0.019076
  C      -3.127955     -3.492758     -1.305849
  C      -2.735870     -2.089427     -1.796850
  C      -2.414804     -1.143915     -0.617954
  C      -2.036659     -1.921296      0.647209
  C      -9.969264     -0.951280     10.651517
  C      -9.966971     -2.097338      9.639432
  C      -8.698652     -2.096650      8.808639
  O      -8.743825     -3.248628      7.930908
  C      -7.695457     -3.349387      7.060330
  O      -6.767364     -2.540810      7.019535
  N      -7.848302     -4.432887      6.259408
  C      -6.790275     -4.949932      5.404678
  C      -6.971289     -4.747347      3.885671
  C      -8.112903     -5.658530      3.372762
  C      -8.587397     -5.230960      1.983714
  C      -9.334677     -3.883537      2.070943
  C      -8.852619     -3.063552      3.281562
  C      -7.359073     -3.278940      3.542602
  C      -2.075721      3.269303      8.777096
  C      -2.799597      2.087104      8.131012
  C      -1.857745      1.286829      7.249000
  O      -2.532658      0.071739      6.843835
  C      -1.713070     -0.901047      6.323170
  O      -0.561681     -0.677829      5.981424
  N      -2.435007     -2.094933      6.295105
  C      -1.652921     -3.220298      5.746794
  C      -2.013908     -4.573199      6.418246
  C      -2.359432     -4.411677      7.914509
  C      -1.110434     -4.150467      8.759927
  C      -0.180525     -5.385395      8.777101
  C      -0.436714     -6.301288      7.567725
  C      -0.746628     -5.495011      6.303315
  H      -0.374101      3.637251      2.517203
  H      -0.094662      3.161969      0.826927
  H      -0.500686      1.930775      2.039941
  H      -2.494541      2.549285      0.543192
  H      -2.401702      4.201801      1.159079
  H      -4.143925      3.031535      2.371541
  H      -2.774108      3.295239      3.503420
  H      -2.871678     -0.934440      3.152235
  H      -4.929203     -1.343410      1.107878
  H      -4.904488     -2.492124      2.472519
  H      -4.285101     -4.429501      0.286819
  H      -4.882163     -2.874974     -0.241158
  H      -3.698623     -4.024595     -2.083575
  H      -2.218119     -4.088932     -1.139602
  H      -1.865622     -2.170404     -2.466660
  H      -3.554285     -1.661420     -2.396515
  H      -3.287542     -0.508330     -0.398746
  H      -1.599099     -0.460331     -0.895327
  H      -1.205613     -2.603290      0.414280
  H      -1.655570     -1.240865      1.422197
  H      -9.897705      0.026236     10.151049
  H      -9.119577     -1.034527     11.345464
  H     -10.891973     -0.955637     11.247443
  H     -10.839991     -2.018026      8.972747
  H     -10.048065     -3.062989     10.163436
  H      -7.801726     -2.165138      9.443989
  H      -8.610054     -1.182030      8.202210
  H      -8.650050     -5.022250      6.462595
  H      -6.680896     -6.029301      5.603230
  H      -5.838304     -4.466948      5.674622
  H      -7.812422     -6.713863      3.399138
  H      -8.959262     -5.575222      4.076443
  H      -9.226360     -6.001854      1.527569
  H      -7.706452     -5.127216      1.329442
  H      -9.179475     -3.311095      1.142931
  H     -10.419579     -4.057728      2.150677
  H      -9.425687     -3.338794      4.180936
  H      -9.045141     -1.992606      3.115186
  H      -7.027771     -2.598434      4.335917
  H      -6.804808     -3.003440      2.633711
  H      -2.766469      3.866800      9.387640
  H      -1.634030      3.935049      8.020402
  H      -1.261451      2.923757      9.432120
  H      -3.201754      1.420333      8.909924
  H      -3.659224      2.446735      7.544979
  H      -0.948698      1.014216      7.807037
  H      -1.549550      1.855593      6.357517
  H      -3.845871     -2.552027      5.767995
  H      -0.590065     -2.971553      5.867329
  H      -1.818073     -3.400134      4.653443
  H      -3.098131     -3.608127      8.027251
  H      -2.852004     -5.338541      8.252226
  H      -0.577675     -3.281205      8.340809
  H      -1.392916     -3.868708      9.785341
  H      -0.331112     -5.960274      9.704149
  H       0.871974     -5.060685      8.779850
  H      -1.272965     -6.982621      7.791888
  H       0.437313     -6.946941      7.388593
  H      -0.844224     -6.170138      5.444662
  H       0.128499     -4.862076      6.082037
  N      -4.639003     -2.261832      5.017459
  H      -5.467580     -2.152983      5.623665
  H      -4.597645     -1.510114      4.313143
  H      -3.343514     -1.672564      5.512149
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.333249401042
  N      -2.836502     -3.714560      2.229308
  C      -1.880588     -4.688935      1.698893
  C      -1.783764     -5.910924      2.601082
  N      -3.095507     -6.190574      3.214960
  C      -4.099099     -6.647948      2.228812
  C      -5.485491     -6.441786      2.802622
  N      -5.614336     -5.071961      3.321743
  Mo     -3.872200     -4.236911      3.935735
  N      -3.177049     -5.046827      5.666387
  C      -3.417926     -6.484249      5.679800
  C      -2.981852     -7.152023      4.357246
  H      -4.493363     -6.677746      5.830302
  H      -2.903400     -6.980269      6.520905
  H      -3.606773     -8.033790      4.151454
  H      -1.939888     -7.497818      4.415419
  H      -6.211399     -6.658076      1.996806
  H      -5.672810     -7.206796      3.587705
  H      -3.985668     -6.032497      1.329100
  H      -3.932238     -7.706409      1.953537
  H      -0.861183     -4.270117      1.596856
  H      -2.173685     -5.020948      0.684840
  H      -1.087875     -5.720696      3.427034
  H      -1.403660     -6.781647      2.028316
  C      -0.614833      2.917842      1.774718
  C      -2.095754      3.132002      1.464717
  C      -3.009693      2.767404      2.622791
  O      -2.944923      1.347025      2.930512
  C      -3.851430      0.568919      2.273989
  O      -4.686266      0.985606      1.483089
  N      -3.731476     -0.742857      2.678986
  C      -4.286196     -1.815449      1.852487
  C      -3.255825     -2.739218      1.181804
  C      -4.008433     -3.442131     -0.007733
  C      -3.215211     -3.522198     -1.314305
  C      -2.838437     -2.123345     -1.829788
  C      -2.486868     -1.166673     -0.668715
  C      -2.074372     -1.932452      0.592938
  C      -9.972942     -0.906084     10.617369
  C      -9.960530     -2.073061      9.629549
  C      -8.709980     -2.056860      8.772462
  O      -8.747628     -3.222623      7.912557
  C      -7.698875     -3.328597      7.043197
  O      -6.775827     -2.514840      6.990825
  N      -7.845572     -4.422787      6.255260
  C      -6.782216     -4.941655      5.408201
  C      -6.961435     -4.754447      3.887036
  C      -8.099062     -5.675505      3.382108
  C      -8.578812     -5.258642      1.991287
  C      -9.334903     -3.916124      2.072490
  C      -8.849654     -3.082141      3.272561
  C      -7.354311     -3.291276      3.528780
  C      -2.148170      3.267972      8.827143
  C      -2.857054      2.071624      8.189963
  C      -1.907936      1.288564      7.301142
  O      -2.568611      0.067504      6.889719
  C      -1.739101     -0.887678      6.354052
  O      -0.589034     -0.648217      6.018524
  N      -2.450900     -2.086767      6.300820
  C      -1.653370     -3.198649      5.748012
  C      -2.001348     -4.559016      6.410650
  C      -2.343297     -4.410940      7.909118
  C      -1.093473     -4.146691      8.752424
  C      -0.155333     -5.375479      8.758279
  C      -0.406837     -6.283314      7.541691
  C      -0.726323     -5.468642      6.285110
  H      -0.277086      3.584769      2.582265
  H       0.008659      3.116073      0.891382
  H      -0.425658      1.883663      2.093656
  H      -2.398879      2.546451      0.582894
  H      -2.286481      4.190007      1.219114
  H      -4.053480      3.030985      2.407644
  H      -2.686400      3.257897      3.550673
  H      -2.854062     -0.963819      3.151879
  H      -4.936815     -1.325313      1.119621
  H      -4.908058     -2.480238      2.481811
  H      -4.331590     -4.441982      0.317560
  H      -4.942498     -2.893556     -0.212708
  H      -3.804216     -4.063709     -2.071435
  H      -2.300498     -4.115149     -1.164592
  H      -1.986973     -2.209404     -2.522679
  H      -3.673830     -1.701899     -2.410369
  H      -3.353875     -0.529805     -0.431750
  H      -1.679156     -0.485662     -0.974212
  H      -1.251125     -2.617876      0.343261
  H      -1.672992     -1.244429      1.350812
  H      -9.946954      0.062237     10.095130
  H      -9.102676     -0.947007     11.289253
  H     -10.878732     -0.927204     11.238353
  H     -10.849137     -2.031150      8.980297
  H     -10.004433     -3.029070     10.175225
  H      -7.798540     -2.094924      9.389157
  H      -8.654825     -1.149783      8.150614
  H      -8.642121     -5.016253      6.466888
  H      -6.664863     -6.018444      5.616712
  H      -5.834148     -4.449064      5.675194
  H      -7.793585     -6.729006      3.414804
  H      -8.944873     -5.591841      4.086406
  H      -9.213045     -6.036084      1.539701
  H      -7.699647     -5.152028      1.335040
  H      -9.190942     -3.351075      1.138181
  H     -10.417827     -4.097869      2.161889
  H      -9.417934     -3.349036      4.177307
  H      -9.045512     -2.013507      3.095641
  H      -7.020015     -2.600689      4.312261
  H      -6.804806     -3.025614      2.613827
  H      -2.843627      3.853445      9.443949
  H      -1.726550      3.940292      8.064929
  H      -1.321309      2.938832      9.474858
  H      -3.240504      1.400056      8.974126
  H      -3.727216      2.416222      7.610488
  H      -0.993510      1.024161      7.853935
  H      -1.611070      1.866245      6.411475
  H      -3.851728     -2.547369      5.764098
  H      -0.593819     -2.938333      5.873707
  H      -1.815219     -3.372951      4.653934
  H      -3.088439     -3.614579      8.029704
  H      -2.827195     -5.344388      8.241303
  H      -0.567795     -3.271105      8.337513
  H      -1.374363     -3.873858      9.780665
  H      -0.301257     -5.958787      9.680777
  H       0.894929     -5.043694      8.762667
  H      -1.236713     -6.973500      7.762173
  H       0.472104     -6.920127      7.355132
  H      -0.819474     -6.136231      5.420068
  H       0.142635     -4.825705      6.068433
  N      -4.642455     -2.258620      5.008781
  H      -5.472974     -2.151324      5.612391
  H      -4.599187     -1.505747      4.305749
  H      -3.354490     -1.664643      5.513026
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.334070047270
  N      -2.841282     -3.704973      2.215625
  C      -1.885801     -4.675215      1.678186
  C      -1.774033     -5.894241      2.582860
  N      -3.079251     -6.180877      3.206495
  C      -4.085715     -6.647179      2.228286
  C      -5.469775     -6.446313      2.808987
  N      -5.601330     -5.077282      3.329749
  Mo     -3.861836     -4.231179      3.928684
  N      -3.160532     -5.036439      5.658497
  C      -3.394752     -6.474476      5.671300
  C      -2.952368     -7.139101      4.349945
  H      -4.469658     -6.673086      5.819535
  H      -2.879811     -6.968628      6.513251
  H      -3.566274     -8.029175      4.146584
  H      -1.905952     -7.471032      4.407799
  H      -6.198739     -6.664997      2.006794
  H      -5.650725     -7.212170      3.594778
  H      -3.981215     -6.035011      1.325440
  H      -3.914514     -7.705686      1.956041
  H      -0.869691     -4.251535      1.565018
  H      -2.187612     -5.010610      0.667721
  H      -1.073692     -5.696704      3.403408
  H      -1.391782     -6.763755      2.009621
  C      -0.512122      2.865709      1.839973
  C      -1.986083      3.108250      1.517438
  C      -2.917019      2.744886      2.662125
  O      -2.879709      1.319420      2.950296
  C      -3.801991      0.566616      2.286306
  O      -4.628151      1.007385      1.499217
  N      -3.707236     -0.750202      2.678839
  C      -4.291278     -1.807997      1.854911
  C      -3.282783     -2.740595      1.167586
  C      -4.067762     -3.453779      0.005866
  C      -3.310523     -3.545586     -1.321397
  C      -2.948533     -2.150904     -1.858773
  C      -2.563434     -1.185549     -0.715475
  C      -2.115996     -1.942343      0.539843
  C      -9.985603     -0.857889     10.577013
  C      -9.959130     -2.046311      9.615409
  C      -8.724479     -2.016956      8.735993
  O      -8.751846     -3.196934      7.895129
  C      -7.702508     -3.307022      7.027144
  O      -6.784870     -2.487869      6.964014
  N      -7.841209     -4.412734      6.253637
  C      -6.772708     -4.933037      5.413855
  C      -6.951280     -4.761958      3.890573
  C      -8.084061     -5.694343      3.395146
  C      -8.569298     -5.291313      2.001917
  C      -9.334849     -3.954007      2.074586
  C      -8.848360     -3.104270      3.263369
  C      -7.351242     -3.304880      3.516312
  C      -2.227529      3.267682      8.873622
  C      -2.918715      2.058180      8.241402
  C      -1.958817      1.290450      7.351489
  O      -2.603836      0.063011      6.933816
  C      -1.764117     -0.874002      6.383670
  O      -0.615886     -0.618002      6.053899
  N      -2.465108     -2.078258      6.306036
  C      -1.652591     -3.176343      5.748074
  C      -1.986183     -4.544348      6.401664
  C      -2.322395     -4.410559      7.902810
  C      -1.070629     -4.143370      8.742305
  C      -0.124220     -5.365769      8.735117
  C      -0.372704     -6.264843      7.511244
  C      -0.703482     -5.441238      6.263479
  H      -0.171161      3.520623      2.655933
  H       0.123837      3.059762      0.964658
  H      -0.344129      1.826143      2.153203
  H      -2.290511      2.538391      0.625782
  H      -2.156563      4.172116      1.282580
  H      -3.954223      3.029403      2.441901
  H      -2.593638      3.216811      3.599714
  H      -2.835524     -0.994282      3.150835
  H      -4.945630     -1.304873      1.134290
  H      -4.911974     -2.467340      2.492393
  H      -4.382228     -4.450007      0.349628
  H      -5.007199     -2.906727     -0.178943
  H      -3.919717     -4.093930     -2.057366
  H      -2.392012     -4.137257     -1.191732
  H      -2.117862     -2.242223     -2.575792
  H      -3.800659     -1.733648     -2.417660
  H      -3.422624     -0.545931     -0.458668
  H      -1.763901     -0.508006     -1.048907
  H      -1.302102     -2.631812      0.271619
  H      -1.692708     -1.248770      1.280715
  H     -10.002774      0.098499     10.032944
  H      -9.099112     -0.856001     11.228628
  H     -10.875635     -0.893057     11.219764
  H     -10.859797     -2.042490      8.981613
  H      -9.967809     -2.990483     10.182949
  H      -7.801479     -2.024383      9.336141
  H      -8.700594     -1.119178      8.098564
  H      -8.631739     -5.010845      6.474571
  H      -6.647177     -6.006917      5.632757
  H      -5.828589     -4.430809      5.677138
  H      -7.772671     -6.745689      3.436063
  H      -8.929343     -5.609629      4.099960
  H      -9.198517     -6.076490      1.556744
  H      -7.692167     -5.182898      1.343223
  H      -9.201237     -3.397645      1.133568
  H     -10.415709     -4.143445      2.172695
  H      -9.412293     -3.362536      4.173195
  H      -9.048874     -2.038518      3.074698
  H      -7.015949     -2.603652      4.289886
  H      -6.805867     -3.048516      2.596084
  H      -2.930508      3.842440      9.491983
  H      -1.820302      3.945268      8.108307
  H      -1.392958      2.954208      9.519235
  H      -3.289014      1.382761      9.028541
  H      -3.795396      2.388075      7.663155
  H      -1.041428      1.035209      7.903448
  H      -1.669347      1.875044      6.463814
  H      -3.856759     -2.543022      5.760571
  H      -0.596408     -2.904433      5.877666
  H      -1.812131     -3.345274      4.653284
  H      -3.073748     -3.621587      8.032805
  H      -2.796942     -5.350709      8.229656
  H      -0.552763     -3.261355      8.331156
  H      -1.348425     -3.879776      9.773781
  H      -0.264155     -5.957860      9.652922
  H       0.923749     -5.026867      8.739957
  H      -1.195872     -6.963926      7.728657
  H       0.510804     -6.892624      7.315847
  H      -0.793326     -6.100571      5.391788
  H       0.158879     -4.788153      6.050808
  N      -4.645089     -2.255928      5.001400
  H      -5.477571     -2.150428      5.602613
  H      -4.600125     -1.501782      4.299953
  H      -3.364049     -1.656704      5.514469
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.334975351663
  N      -2.845538     -3.696451      2.201422
  C      -1.892127     -4.663439      1.655671
  C      -1.764677     -5.879017      2.562928
  N      -3.062807     -6.171983      3.197630
  C      -4.073021     -6.647041      2.228269
  C      -5.454194     -6.450955      2.816854
  N      -5.587586     -5.082362      3.338523
  Mo     -3.850207     -4.226186      3.921518
  N      -3.142084     -5.026528      5.650207
  C      -3.369965     -6.465178      5.662530
  C      -2.921997     -7.126769      4.342204
  H      -4.444287     -6.668601      5.808902
  H      -2.854424     -6.957624      6.505151
  H      -3.524732     -8.025142      4.141606
  H      -1.871308     -7.444777      4.399116
  H      -6.186794     -6.672388      2.018968
  H      -5.628166     -7.217125      3.603944
  H      -3.977954     -6.038452      1.322071
  H      -3.898027     -7.705661      1.959056
  H      -0.879387     -4.235583      1.529468
  H      -2.204455     -5.002623      0.649511
  H      -1.059102     -5.673996      3.377204
  H      -1.381071     -6.747594      1.989110
  C      -0.412685      2.815401      1.904670
  C      -1.879626      3.084329      1.570964
  C      -2.826641      2.720805      2.702228
  O      -2.814473      1.291012      2.969792
  C      -3.751908      0.563082      2.299288
  O      -4.571527      1.027445      1.518796
  N      -3.680163     -0.758265      2.678298
  C      -4.294392     -1.800192      1.857655
  C      -3.308968     -2.742514      1.153979
  C      -4.126504     -3.464967      0.021432
  C      -3.406683     -3.567322     -1.325860
  C      -3.059477     -2.176586     -1.883367
  C      -2.636889     -1.204696     -0.758632
  C      -2.156530     -1.954956      0.488567
  C     -10.006656     -0.812586     10.534537
  C      -9.963833     -2.020352      9.597974
  C      -8.743214     -1.978937      8.699733
  O      -8.757724     -3.172570      7.877884
  C      -7.706226     -3.286099      7.013200
  O      -6.794558     -2.461018      6.940769
  N      -7.835799     -4.402387      6.253170
  C      -6.762148     -4.923406      5.420257
  C      -6.940000     -4.767736      3.895045
  C      -8.069101     -5.709963      3.409536
  C      -8.561421     -5.319484      2.014982
  C      -9.334772     -3.986606      2.080911
  C      -8.844480     -3.122243      3.257783
  C      -7.345603     -3.316329      3.505505
  C      -2.309151      3.267685      8.914453
  C      -2.980904      2.045632      8.285099
  C      -2.007315      1.290575      7.399836
  O      -2.636235      0.056947      6.975700
  C      -1.786285     -0.861870      6.412169
  O      -0.639899     -0.589727      6.088866
  N      -2.476668     -2.070634      6.310292
  C      -1.649634     -3.154925      5.747366
  C      -1.968865     -4.530137      6.392012
  C      -2.299021     -4.410097      7.895721
  C      -1.045093     -4.140649      8.731270
  C      -0.091470     -5.357247      8.711350
  C      -0.337300     -6.247085      7.480047
  C      -0.678676     -5.414195      6.241403
  H      -0.069267      3.457697      2.729556
  H       0.234669      3.007152      1.037254
  H      -0.263978      1.770607      2.210262
  H      -2.184393      2.530237      0.669462
  H      -2.031510      4.153455      1.347560
  H      -3.857266      3.024916      2.477340
  H      -2.504166      3.174268      3.649351
  H      -2.813154     -1.025250      3.146494
  H      -4.951448     -1.283396      1.149328
  H      -4.914267     -2.453770      2.502867
  H      -4.430814     -4.457823      0.383097
  H      -5.071294     -2.919747     -0.141590
  H      -4.036075     -4.121177     -2.040418
  H      -2.485100     -4.158407     -1.217346
  H      -2.252401     -2.273560     -2.626124
  H      -3.928462     -1.761326     -2.417227
  H      -3.484920     -0.558922     -0.481367
  H      -1.844044     -0.533608     -1.119930
  H      -1.354174     -2.650243      0.201375
  H      -1.710176     -1.258048      1.212880
  H     -10.064434      0.130726      9.970846
  H      -9.107403     -0.769750     11.166961
  H     -10.881801     -0.860487     11.196617
  H     -10.873476     -2.052735      8.977964
  H      -9.940019     -2.952069     10.185306
  H      -7.811270     -1.956156      9.285241
  H      -8.748605     -1.091423      8.047397
  H      -8.620890     -5.004736      6.481793
  H      -6.629054     -5.994386      5.648895
  H      -5.821830     -4.412333      5.679970
  H      -7.752434     -6.759333      3.457420
  H      -8.912836     -5.624198      4.116070
  H      -9.187221     -6.111404      1.576987
  H      -7.687366     -5.210102      1.352405
  H      -9.212209     -3.438827      1.133392
  H     -10.413528     -4.182312      2.189348
  H      -9.403268     -3.371362      4.173212
  H      -9.048554     -2.059197      3.058005
  H      -7.007602     -2.605173      4.268786
  H      -6.805100     -3.069730      2.579600
  H      -3.021862      3.833543      9.529880
  H      -1.911214      3.948717      8.147355
  H      -1.471066      2.969426      9.562722
  H      -3.343108      1.367986      9.074065
  H      -3.860492      2.361075      7.703158
  H      -1.089777      1.044461      7.955558
  H      -1.720569      1.879979      6.514383
  H      -3.859705     -2.539388      5.756355
  H      -0.596858     -2.871857      5.880719
  H      -1.807263     -3.318420      4.651882
  H      -3.055831     -3.627969      8.035041
  H      -2.764899     -5.356364      8.217454
  H      -0.534401     -3.252807      8.323658
  H      -1.319470     -3.885761      9.765838
  H      -0.226185     -5.958018      9.624271
  H       0.954439     -5.012099      8.717130
  H      -1.154245     -6.954460      7.693892
  H       0.550306     -6.866250      7.275935
  H      -0.765139     -6.064679      5.362821
  H       0.177259     -4.751170      6.033469
  N      -4.645319     -2.253776      4.993476
  H      -5.479989     -2.149161      5.591871
  H      -4.597457     -1.498490      4.293663
  H      -3.370954     -1.649764      5.515087
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.336035920323
  N      -2.850621     -3.690796      2.186229
  C      -1.900905     -4.655972      1.631826
  C      -1.757291     -5.867060      2.542687
  N      -3.047917     -6.165493      3.189729
  C      -4.062206     -6.650428      2.230163
  C      -5.440214     -6.458082      2.826702
  N      -5.574798     -5.089275      3.347577
  Mo     -3.839323     -4.222617      3.913792
  N      -3.124356     -5.016722      5.642242
  C      -3.346332     -6.455952      5.655037
  C      -2.892384     -7.115488      4.336370
  H      -4.420186     -6.663762      5.799184
  H      -2.830756     -6.946312      6.498919
  H      -3.483054     -8.022717      4.139349
  H      -1.837377     -7.418671      4.392518
  H      -6.176631     -6.683075      2.033538
  H      -5.607155     -7.223609      3.615987
  H      -3.976639     -6.046838      1.319744
  H      -3.883581     -7.709518      1.965338
  H      -0.891574     -4.224921      1.490478
  H      -2.225562     -5.000123      0.631068
  H      -1.045967     -5.653702      3.349853
  H      -1.372833     -6.735378      1.968982
  C      -0.319755      2.768541      1.973553
  C      -1.779107      3.059220      1.624912
  C      -2.744118      2.694562      2.740427
  O      -2.754325      1.261341      2.988085
  C      -3.704873      0.556655      2.311056
  O      -4.517675      1.042815      1.536564
  N      -3.654225     -0.768578      2.676683
  C      -4.297272     -1.794435      1.859599
  C      -3.334036     -2.745562      1.140443
  C      -4.181055     -3.474255      0.034743
  C      -3.496475     -3.583288     -1.330180
  C      -3.164031     -2.195155     -1.902962
  C      -2.704025     -1.220156     -0.795201
  C      -2.195100     -1.967229      0.442818
  C     -10.020605     -0.761049     10.492735
  C      -9.964376     -1.986238      9.579820
  C      -8.758938     -1.935299      8.661851
  O      -8.762973     -3.141541      7.858410
  C      -7.709887     -3.259682      6.996454
  O      -6.802696     -2.430480      6.914964
  N      -7.830974     -4.387241      6.251650
  C      -6.752400     -4.911070      5.426750
  C      -6.929546     -4.773929      3.899378
  C      -8.055134     -5.726802      3.426253
  C      -8.554698     -5.352434      2.029703
  C      -9.335666     -4.023875      2.085971
  C      -8.841382     -3.142099      3.248480
  C      -7.340819     -3.329236      3.491457
  C      -2.393072      3.263085      8.958317
  C      -3.045037      2.030160      8.329125
  C      -2.057052      1.288191      7.449326
  O      -2.669728      0.049193      7.016981
  C      -1.809535     -0.850358      6.439649
  O      -0.665284     -0.561893      6.123081
  N      -2.488847     -2.063405      6.312899
  C      -1.647495     -3.133638      5.745064
  C      -1.951395     -4.515777      6.381295
  C      -2.273403     -4.409235      7.887871
  C      -1.016080     -4.138186      8.717803
  C      -0.056295     -5.349558      8.684212
  C      -0.301130     -6.229456      7.445411
  C      -0.653982     -5.386686      6.216801
  H       0.021794      3.399663      2.807768
  H       0.340535      2.959163      1.115688
  H      -0.187905      1.719460      2.272179
  H      -2.079844      2.518920      0.713633
  H      -1.914944      4.132508      1.411355
  H      -3.767929      3.015702      2.508189
  H      -2.426507      3.131105      3.697251
  H      -2.791798     -1.057528      3.140443
  H      -4.956537     -1.264630      1.163035
  H      -4.916230     -2.443064      2.511602
  H      -4.474617     -4.464817      0.410675
  H      -5.130653     -2.930830     -0.106219
  H      -4.143621     -4.141006     -2.025645
  H      -2.572121     -4.173492     -1.242323
  H      -2.381559     -2.296143     -2.671095
  H      -4.048947     -1.779929     -2.410041
  H      -3.539123     -0.566314     -0.498578
  H      -1.916307     -0.557093     -1.181644
  H      -1.403887     -2.667717      0.137946
  H      -1.728641     -1.269145      1.153535
  H     -10.116468      0.168484      9.911654
  H      -9.109730     -0.680777     11.104526
  H     -10.879982     -0.818969     11.174390
  H     -10.882523     -2.051740      8.975141
  H      -9.909899     -2.905172     10.184971
  H      -7.818392     -1.884600      9.231397
  H      -8.792387     -1.058479      7.995750
  H      -8.610779     -4.992988      6.489162
  H      -6.612034     -5.978516      5.667420
  H      -5.815732     -4.391016      5.681804
  H      -7.733373     -6.774046      3.483734
  H      -8.897250     -5.638007      4.134354
  H      -9.177290     -6.152024      1.601146
  H      -7.683965     -5.243995      1.362656
  H      -9.224427     -3.487205      1.130739
  H     -10.412178     -4.225351      2.205596
  H      -9.395025     -3.379585      4.170005
  H      -9.049005     -2.082410      3.034984
  H      -7.000201     -2.606783      4.242828
  H      -6.805033     -3.094375      2.559647
  H      -3.116120      3.819985      9.569859
  H      -2.002059      3.947852      8.191009
  H      -1.553435      2.978475      9.610700
  H      -3.401227      1.349680      9.118375
  H      -3.925997      2.332465      7.742292
  H      -1.140412      1.050130      8.009973
  H      -1.771414      1.882976      6.567051
  H      -3.863563     -2.536291      5.750062
  H      -0.598191     -2.839237      5.881137
  H      -1.803617     -3.292739      4.648937
  H      -3.034888     -3.633579      8.037488
  H      -2.730730     -5.361219      8.205094
  H      -0.512407     -3.245091      8.312873
  H      -1.285417     -3.891493      9.755673
  H      -0.185646     -5.959096      9.592079
  H       0.987812     -4.999030      8.690415
  H      -1.112018     -6.944667      7.656009
  H       0.589949     -6.840288      7.231542
  H      -0.737953     -6.027530      5.330991
  H       0.195361     -4.713763      6.013491
  N      -4.645340     -2.252416      4.983431
  H      -5.482519     -2.147955      5.578478
  H      -4.594102     -1.496362      4.284973
  H      -3.376748     -1.643009      5.514119
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.337039568390
  N      -2.856172     -3.687350      2.170399
  C      -1.911333     -4.651805      1.607318
  C      -1.751560     -5.857680      2.522182
  N      -3.034461     -6.160221      3.182335
  C      -4.053509     -6.654526      2.233203
  C      -5.427782     -6.465668      2.838739
  N      -5.562865     -5.096262      3.357776
  Mo     -3.828722     -4.219705      3.905858
  N      -3.106195     -5.006413      5.634224
  C      -3.323096     -6.446161      5.648389
  C      -2.864494     -7.104749      4.331426
  H      -4.396504     -6.657522      5.791064
  H      -2.807308     -6.934377      6.493474
  H      -3.443890     -8.020250      4.138757
  H      -1.805668     -7.394110      4.386312
  H      -6.168666     -6.694864      2.051162
  H      -5.586829     -7.229846      3.630991
  H      -3.977939     -6.055624      1.318771
  H      -3.871667     -7.713997      1.972241
  H      -0.905482     -4.218368      1.449718
  H      -2.249187     -5.001576      0.612617
  H      -1.033994     -5.635921      3.321573
  H      -1.367168     -6.726308      1.948849
  C      -0.235138      2.726523      2.043459
  C      -1.686109      3.034625      1.675121
  C      -2.671506      2.669082      2.772324
  O      -2.701503      1.233321      3.002151
  C      -3.662327      0.549177      2.318319
  O      -4.468744      1.054534      1.549279
  N      -3.630859     -0.778969      2.672386
  C      -4.300028     -1.790083      1.859410
  C      -3.357160     -2.749603      1.126729
  C      -4.229446     -3.483752      0.045365
  C      -3.575760     -3.598403     -1.333885
  C      -3.257722     -2.212564     -1.919778
  C      -2.763482     -1.235153     -0.828421
  C      -2.230412     -1.979616      0.401252
  C     -10.038821     -0.709789     10.450533
  C      -9.968938     -1.950602      9.559929
  C      -8.777433     -1.891607      8.624476
  O      -8.769861     -3.109979      7.839471
  C      -7.714182     -3.232570      6.981531
  O      -6.812816     -2.398018      6.890339
  N      -7.826136     -4.370852      6.251639
  C      -6.742801     -4.897273      5.434417
  C      -6.919571     -4.779073      3.905141
  C      -8.042437     -5.741866      3.445406
  C      -8.550850     -5.383202      2.047781
  C      -9.338556     -4.058566      2.095648
  C      -8.838253     -3.159859      3.242797
  C      -7.335894     -3.341181      3.479057
  C      -2.472647      3.252839      9.005951
  C      -3.105457      2.011554      8.373454
  C      -2.103464      1.283693      7.498170
  O      -2.700630      0.040785      7.055229
  C      -1.830823     -0.839569      6.464232
  O      -0.688785     -0.535433      6.154597
  N      -2.499463     -2.056168      6.313293
  C      -1.644379     -3.112507      5.740751
  C      -1.932791     -4.500927      6.369380
  C      -2.245225     -4.406715      7.878880
  C      -0.983527     -4.135597      8.702169
  C      -0.019507     -5.343050      8.654721
  C      -0.264789     -6.212287      7.408350
  C      -0.628754     -5.358976      6.190434
  H       0.100302      3.349263      2.886383
  H       0.439964      2.915337      1.196794
  H      -0.118409      1.674439      2.337835
  H      -1.978309      2.505537      0.754425
  H      -1.808006      4.111041      1.469056
  H      -3.688147      3.004584      2.529270
  H      -2.362967      3.091148      3.738709
  H      -2.773607     -1.087909      3.133169
  H      -4.960650     -1.248793      1.173017
  H      -4.918192     -2.433648      2.518007
  H      -4.512781     -4.472531      0.433237
  H      -5.182855     -2.941976     -0.075830
  H      -4.237234     -4.160199     -2.012396
  H      -2.648677     -4.186843     -1.263607
  H      -2.498982     -2.317016     -2.710929
  H      -4.156819     -1.797328     -2.401325
  H      -3.585692     -0.572759     -0.515547
  H      -1.979991     -0.580735     -1.237515
  H      -1.449300     -2.684798      0.081516
  H      -1.747109     -1.280843      1.100088
  H     -10.169106      0.205617      9.853969
  H      -9.118970     -0.595130     11.043095
  H     -10.883630     -0.775763     11.149452
  H     -10.893691     -2.046837      8.969591
  H      -9.886447     -2.856662     10.181101
  H      -7.830071     -1.813931      9.179268
  H      -8.837018     -1.026182      7.945180
  H      -8.601112     -4.979563      6.497145
  H      -6.595425     -5.960985      5.687177
  H      -5.809701     -4.368565      5.684309
  H      -7.715799     -6.786999      3.511804
  H      -8.882020     -5.649955      4.156112
  H      -9.171327     -6.189937      1.629645
  H      -7.684397     -5.276393      1.374974
  H      -9.239758     -3.533213      1.132796
  H     -10.412629     -4.264926      2.228158
  H      -9.385712     -3.385194      4.170954
  H      -9.048996     -2.103576      3.015886
  H      -6.991260     -2.607749      4.217827
  H      -6.805895     -3.118644      2.540853
  H      -3.205704      3.799826      9.614528
  H      -2.087453      3.942837      8.240415
  H      -1.632291      2.979338      9.662137
  H      -3.456895      1.326707      9.161039
  H      -3.986915      2.302837      7.781819
  H      -1.188359      1.051840      8.063894
  H      -1.817946      1.885298      6.620456
  H      -3.866442     -2.532953      5.742298
  H      -0.598537     -2.807060      5.878950
  H      -1.799661     -3.267636      4.644093
  H      -3.009867     -3.636256      8.038944
  H      -2.695358     -5.363374      8.192420
  H      -0.485793     -3.238226      8.299274
  H      -1.246656     -3.896263      9.743344
  H      -0.144333     -5.961260      9.557343
  H       1.023309     -4.988737      8.661412
  H      -1.070355     -6.934387      7.615551
  H       0.628920     -6.815551      7.184248
  H      -0.710856     -5.989454      5.297135
  H       0.214298     -4.676633      5.992144
  N      -4.644411     -2.250787      4.972022
  H      -5.484051     -2.145399      5.563617
  H      -4.589058     -1.494323      4.274617
  H      -3.381044     -1.636306      5.511048
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.338023855679
  N      -2.862543     -3.685439      2.154453
  C      -1.922446     -4.650075      1.584297
  C      -1.747969     -5.850354      2.503561
  N      -3.023642     -6.155783      3.176378
  C      -4.047010     -6.659751      2.237440
  C      -5.417721     -6.473788      2.851279
  N      -5.553376     -5.103270      3.366927
  Mo     -3.820589     -4.216443      3.897656
  N      -3.090932     -4.994741      5.627003
  C      -3.303129     -6.435064      5.643499
  C      -2.840174     -7.093964      4.328661
  H      -4.376138     -6.649496      5.784835
  H      -2.787309     -6.920715      6.490152
  H      -3.408925     -8.017223      4.140857
  H      -1.777970     -7.370408      4.382513
  H      -6.162787     -6.708046      2.069323
  H      -5.569037     -7.235806      3.647159
  H      -3.980655     -6.065990      1.318880
  H      -3.861929     -7.719738      1.980930
  H      -0.919895     -4.214883      1.411397
  H      -2.272340     -5.005815      0.595688
  H      -1.024483     -5.620406      3.295278
  H      -1.364042     -6.719849      1.931190
  C      -0.158221      2.686574      2.119642
  C      -1.598453      3.009433      1.722613
  C      -2.609836      2.644771      2.796164
  O      -2.658569      1.207411      3.011440
  C      -3.626777      0.541071      2.320002
  O      -4.424476      1.062380      1.552361
  N      -3.612914     -0.789058      2.664989
  C      -4.304022     -1.787641      1.856330
  C      -3.378568     -2.754396      1.112401
  C      -4.271612     -3.492978      0.051922
  C      -3.643426     -3.613776     -1.338307
  C      -3.337131     -2.230612     -1.935874
  C      -2.814782     -1.250286     -0.859791
  C      -2.262536     -1.991028      0.363852
  C     -10.045830     -0.661963     10.418142
  C      -9.966843     -1.914911      9.545455
  C      -8.790466     -1.849034      8.591541
  O      -8.775202     -3.076739      7.821262
  C      -7.718837     -3.203107      6.964827
  O      -6.821632     -2.365055      6.864976
  N      -7.822897     -4.351626      6.249922
  C      -6.735288     -4.881761      5.440644
  C      -6.911797     -4.783616      3.909682
  C      -8.031978     -5.756178      3.463816
  C      -8.547794     -5.414856      2.064480
  C      -9.341662     -4.093823      2.101806
  C      -8.836585     -3.177494      3.233107
  C      -7.332774     -3.353008      3.464481
  C      -2.547731      3.238001      9.058011
  C      -3.163304      1.991474      8.418718
  C      -2.148994      1.278979      7.545332
  O      -2.731915      0.033724      7.089845
  C      -1.853380     -0.827708      6.485402
  O      -0.713843     -0.508672      6.181961
  N      -2.511472     -2.047584      6.311709
  C      -1.643605     -3.090617      5.734733
  C      -1.916487     -4.484492      6.357150
  C      -2.218249     -4.401007      7.869537
  C      -0.951434     -4.130380      8.685145
  C       0.015314     -5.334922      8.624475
  C      -0.231668     -6.193721      7.371086
  C      -0.606480     -5.330179      6.163851
  H       0.165069      3.303368      2.971617
  H       0.536187      2.872246      1.288021
  H      -0.056931      1.632533      2.412762
  H      -1.875745      2.488917      0.792365
  H      -1.706654      4.088149      1.520999
  H      -3.617998      2.992454      2.535718
  H      -2.317045      3.055464      3.772444
  H      -2.761307     -1.115217      3.124738
  H      -4.966048     -1.237405      1.178412
  H      -4.920989     -2.426941      2.520915
  H      -4.547376     -4.479763      0.449926
  H      -5.227159     -2.951471     -0.053324
  H      -4.316342     -4.179327     -2.002306
  H      -2.714420     -4.200853     -1.281890
  H      -2.598549     -2.339011     -2.745370
  H      -4.247244     -1.815641     -2.396611
  H      -3.625740     -0.579879     -0.535125
  H      -2.034797     -0.604184     -1.288327
  H      -1.488923     -2.699622      0.033559
  H      -1.767052     -1.290615      1.052416
  H     -10.206381      0.241026      9.810174
  H      -9.117662     -0.519155     10.991297
  H     -10.875969     -0.734145     11.133832
  H     -10.898391     -2.036611      8.970693
  H      -9.858746     -2.809813     10.178746
  H      -7.836186     -1.749119      9.130492
  H      -8.874256     -0.993307      7.902376
  H      -8.592895     -4.962909      6.504477
  H      -6.581315     -5.941377      5.706349
  H      -5.805587     -4.344767      5.684690
  H      -7.700925     -6.799151      3.540737
  H      -8.869590     -5.659833      4.176264
  H      -9.166207     -6.228833      1.657427
  H      -7.685039     -5.311141      1.386465
  H      -9.253943     -3.580907      1.131207
  H     -10.413425     -4.304221      2.246141
  H      -9.378915     -3.389808      4.167245
  H      -9.050207     -2.124984      2.991788
  H      -6.985146     -2.608578      4.190686
  H      -6.807372     -3.143267      2.520681
  H      -3.289550      3.774109      9.665657
  H      -2.167865      3.935032      8.296208
  H      -1.706769      2.972328      9.716618
  H      -3.510508      1.300281      9.202615
  H      -4.045071      2.274689      7.823651
  H      -1.235112      1.051345      8.114732
  H      -1.864039      1.889103      6.673325
  H      -3.871303     -2.528340      5.732905
  H      -0.601083     -2.774465      5.873755
  H      -1.798494     -3.243265      4.637661
  H      -2.984943     -3.634779      8.039834
  H      -2.662068     -5.361482      8.180499
  H      -0.458828     -3.229750      8.283127
  H      -1.207441     -3.897030      9.729448
  H      -0.105627     -5.961141      9.522101
  H       1.057261     -4.978079      8.631407
  H      -1.032548     -6.921765      7.575308
  H       0.663935     -6.790226      7.136723
  H      -0.687424     -5.950431      5.263409
  H       0.230593     -4.639081      5.970280
  N      -4.645069     -2.248154      4.959126
  H      -5.487188     -2.141613      5.547209
  H      -4.586127     -1.491601      4.262414
  H      -3.385683     -1.628044      5.506355
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.338909557374
  N      -2.869839     -3.684201      2.137858
  C      -1.934724     -4.649147      1.560591
  C      -1.745287     -5.843553      2.484055
  N      -3.013423     -6.151122      3.169977
  C      -4.041766     -6.663974      2.241795
  C      -5.408261     -6.481228      2.865306
  N      -5.544220     -5.109658      3.377690
  Mo     -3.812377     -4.213097      3.889412
  N      -3.074099     -4.982423      5.619019
  C      -3.282266     -6.423246      5.638240
  C      -2.816466     -7.082902      4.325231
  H      -4.354850     -6.640128      5.779166
  H      -2.765957     -6.906567      6.486022
  H      -3.375429     -8.013284      4.142752
  H      -1.751265     -7.347392      4.377230
  H      -6.158195     -6.720699      2.089804
  H      -5.550770     -7.240973      3.664992
  H      -3.985328     -6.074582      1.319665
  H      -3.853716     -7.724261      1.988754
  H      -0.935736     -4.212270      1.372151
  H      -2.296616     -5.011048      0.578335
  H      -1.015514     -5.605681      3.267625
  H      -1.362498     -6.714110      1.912523
  C      -0.083552      2.642537      2.206506
  C      -1.509742      2.983082      1.774778
  C      -2.552053      2.620585      2.819023
  O      -2.619995      1.182081      3.019891
  C      -3.593789      0.533033      2.319378
  O      -4.382913      1.069795      1.553383
  N      -3.597027     -0.798619      2.655727
  C      -4.308863     -1.785343      1.851834
  C      -3.400116     -2.759347      1.097788
  C      -4.312191     -3.502308      0.057236
  C      -3.707528     -3.629341     -1.342557
  C      -3.412738     -2.248869     -1.951319
  C      -2.865180     -1.265425     -0.890235
  C      -2.294595     -2.002472      0.327305
  C     -10.061886     -0.614028     10.381438
  C      -9.969907     -1.880151      9.529272
  C      -8.808147     -1.807546      8.558117
  O      -8.781187     -3.046058      7.805553
  C      -7.723737     -3.175277      6.951067
  O      -6.834206     -2.330599      6.839007
  N      -7.818566     -4.334002      6.251477
  C      -6.726891     -4.866446      5.448956
  C      -6.903947     -4.787621      3.916736
  C      -8.021667     -5.769454      3.484903
  C      -8.545841     -5.444528      2.084669
  C      -9.345503     -4.126975      2.112826
  C      -8.835140     -3.194346      3.228551
  C      -7.329776     -3.364280      3.453765
  C      -2.620691      3.223125      9.105969
  C      -3.218742      1.972164      8.458655
  C      -2.190938      1.273349      7.590293
  O      -2.759952      0.026332      7.121918
  C      -1.873337     -0.816376      6.504225
  O      -0.736457     -0.482827      6.206833
  N      -2.521262     -2.038870      6.308345
  C      -1.641033     -3.068548      5.726783
  C      -1.898148     -4.467504      6.343293
  C      -2.187996     -4.394076      7.858600
  C      -0.915276     -4.124900      8.665511
  C       0.052913     -5.327356      8.591231
  C      -0.196932     -6.175153      7.330809
  C      -0.582673     -5.300895      6.134916
  H       0.224408      3.252198      3.069212
  H       0.633877      2.824267      1.393777
  H      -0.000927      1.586304      2.497653
  H      -1.768293      2.472364      0.833654
  H      -1.601524      4.064287      1.578476
  H      -3.549848      2.980188      2.536069
  H      -2.280422      3.020792      3.805864
  H      -2.751718     -1.141068      3.115540
  H      -4.971727     -1.226847      1.181498
  H      -4.924581     -2.419871      2.522707
  H      -4.581110     -4.487066      0.464728
  H      -5.269236     -2.960713     -0.033481
  H      -4.390469     -4.198849     -1.992799
  H      -2.776689     -4.214807     -1.298566
  H      -2.692954     -2.361114     -2.777052
  H      -4.332621     -1.834603     -2.393000
  H      -3.665932     -0.588260     -0.554779
  H      -2.089386     -0.626572     -1.336887
  H      -1.528381     -2.714410     -0.012890
  H      -1.787491     -1.300490      1.005685
  H     -10.253314      0.274193      9.760824
  H      -9.127389     -0.440503     10.935516
  H     -10.877757     -0.691826     11.112776
  H     -10.906626     -2.030126      8.969789
  H      -9.835207     -2.761747     10.175960
  H      -7.848422     -1.682255      9.081687
  H      -8.917238     -0.963957      7.857466
  H      -8.583081     -4.948260      6.515116
  H      -6.566047     -5.921910      5.726707
  H      -5.800691     -4.321256      5.686804
  H      -7.686040     -6.810189      3.571275
  H      -8.856750     -5.669204      4.199767
  H      -9.162735     -6.265221      1.688915
  H      -7.687349     -5.343941      1.400784
  H      -9.269058     -3.625865      1.135131
  H     -10.414850     -4.340941      2.269287
  H      -9.371655     -3.394644      4.168611
  H      -9.051928     -2.145562      2.974162
  H      -6.978779     -2.609583      4.167609
  H      -6.809633     -3.166720      2.504345
  H      -3.372024      3.749209      9.710673
  H      -2.243619      3.926584      8.348726
  H      -1.781088      2.964421      9.769043
  H      -3.564642      1.275311      9.238085
  H      -4.098726      2.248068      7.857534
  H      -1.280001      1.049282      8.165808
  H      -1.903781      1.891033      6.724370
  H      -3.874380     -2.523249      5.722955
  H      -0.601851     -2.741869      5.866220
  H      -1.796462     -3.218433      4.629458
  H      -2.955699     -3.631230      8.039374
  H      -2.626317     -5.357715      8.167657
  H      -0.427196     -3.221613      8.263842
  H      -1.163156     -3.897030      9.712974
  H      -0.064525     -5.961590      9.483695
  H       1.094329     -4.968992      8.598242
  H      -0.993527     -6.908574      7.532070
  H       0.699995     -6.765253      7.085629
  H      -0.663099     -5.910317      5.227141
  H       0.248553     -4.601326      5.946262
  N      -4.644770     -2.244911      4.945974
  H      -5.489004     -2.136432      5.530892
  H      -4.581828     -1.488349      4.249904
  H      -3.389160     -1.619756      5.500146
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.339786165790
  N      -2.876849     -3.683441      2.121504
  C      -1.946070     -4.649222      1.538909
  C      -1.743660     -5.837887      2.466643
  N      -3.005033     -6.146784      3.164517
  C      -4.037551     -6.668606      2.246348
  C      -5.400293     -6.488416      2.878262
  N      -5.536854     -5.115491      3.386434
  Mo     -3.806122     -4.209133      3.880756
  N      -3.060258     -4.969192      5.611562
  C      -3.264554     -6.410559      5.633989
  C      -2.795813     -7.071752      4.323172
  H      -4.336758     -6.629666      5.774377
  H      -2.748010     -6.891264      6.483204
  H      -3.345599     -8.008719      4.146083
  H      -1.727976     -7.325157      4.373767
  H      -6.154435     -6.733463      2.108777
  H      -5.534710     -7.245426      3.681956
  H      -3.989742     -6.083983      1.320617
  H      -3.846515     -7.729335      1.997400
  H      -0.950304     -4.211126      1.336775
  H      -2.318158     -5.017141      0.562569
  H      -1.008322     -5.592689      3.242693
  H      -1.362048     -6.709811      1.896401
  C      -0.016351      2.598941      2.300593
  C      -1.425206      2.956791      1.827611
  C      -2.502376      2.597888      2.837068
  O      -2.588599      1.158830      3.025297
  C      -3.566170      0.525158      2.315313
  O      -4.345198      1.075054      1.548211
  N      -3.584567     -0.807622      2.643999
  C      -4.313932     -1.784207      1.844775
  C      -3.419826     -2.764824      1.082526
  C      -4.348380     -3.512216      0.060306
  C      -3.764338     -3.647067     -1.347283
  C      -3.478825     -2.270092     -1.967580
  C      -2.910648     -1.282270     -0.921164
  C      -2.324139     -2.013788      0.292186
  C     -10.064058     -0.570986     10.355989
  C      -9.963410     -1.847402      9.520312
  C      -8.819372     -1.767871      8.528882
  O      -8.784687     -3.014692      7.790449
  C      -7.728613     -3.145970      6.934667
  O      -6.844539     -2.297044      6.811955
  N      -7.815740     -4.314306      6.250233
  C      -6.720410     -4.849948      5.454689
  C      -6.897782     -4.790789      3.921449
  C      -8.012919     -5.781520      3.503223
  C      -8.543762     -5.473465      2.101626
  C      -9.348985     -4.159315      2.119393
  C      -8.834652     -3.210523      3.219754
  C      -7.328012     -3.374973      3.440216
  C      -2.690621      3.206370      9.154471
  C      -3.272950      1.953741      8.496114
  C      -2.232122      1.267690      7.633339
  O      -2.788531      0.020268      7.150839
  C      -1.894533     -0.804296      6.520706
  O      -0.760392     -0.457134      6.228939
  N      -2.532533     -2.029135      6.303848
  C      -1.640842     -3.046189      5.718144
  C      -1.882777     -4.449496      6.329803
  C      -2.161003     -4.384640      7.847743
  C      -0.882551     -4.116521      8.645957
  C       0.086570     -5.317213      8.559487
  C      -0.166236     -6.155007      7.292856
  C      -0.562325     -5.271164      6.107551
  H       0.271716      3.202250      3.174561
  H       0.727366      2.775770      1.510739
  H       0.046192      1.540997      2.590516
  H      -1.660082      2.454813      0.875536
  H      -1.499863      4.040094      1.635691
  H      -3.487995      2.967927      2.526454
  H      -2.257509      2.989919      3.834286
  H      -2.745212     -1.163939      3.104365
  H      -4.977731     -1.219251      1.180773
  H      -4.928225     -2.414681      2.521216
  H      -4.612179     -4.494400      0.477197
  H      -5.306049     -2.969747     -0.018573
  H      -4.456159     -4.220397     -1.984663
  H      -2.832484     -4.231758     -1.313385
  H      -2.774698     -2.387260     -2.806023
  H      -4.406287     -1.856997     -2.394356
  H      -3.702848     -0.599113     -0.577909
  H      -2.139079     -0.650020     -1.384223
  H      -1.563577     -2.728403     -0.055025
  H      -1.807934     -1.308882      0.960517
  H     -10.285247      0.304022      9.726586
  H      -9.122651     -0.370939     10.889038
  H     -10.863948     -0.653961     11.104217
  H     -10.906450     -2.022096      8.978899
  H      -9.801907     -2.717178     10.176767
  H      -7.853167     -1.620591      9.034317
  H      -8.954276     -0.934776      7.820080
  H      -8.574353     -4.931282      6.524312
  H      -6.553120     -5.901004      5.744925
  H      -5.797558     -4.296898      5.686079
  H      -7.673077     -6.819973      3.599796
  H      -8.846174     -5.676785      4.219568
  H      -9.158834     -6.300760      1.716888
  H      -7.688734     -5.376509      1.412846
  H      -9.282460     -3.670338      1.134846
  H     -10.416073     -4.376345      2.286694
  H      -9.366285     -3.398793      4.165003
  H      -9.054480     -2.165664      2.952140
  H      -6.974381     -2.610073      4.141736
  H      -6.812223     -3.190048      2.485777
  H      -3.451073      3.723107      9.755818
  H      -2.313534      3.916657      8.403645
  H      -1.854123      2.951416      9.822879
  H      -3.620337      1.250624      9.269223
  H      -4.149481      2.225450      7.888084
  H      -1.325077      1.045286      8.215641
  H      -1.941038      1.893090      6.774329
  H      -3.879350     -2.517003      5.711739
  H      -0.604854     -2.709443      5.857171
  H      -1.796835     -3.194516      4.620633
  H      -2.929335     -3.624741      8.038094
  H      -2.594252     -5.350959      8.155658
  H      -0.398593     -3.211146      8.243906
  H      -1.122468     -3.893000      9.696205
  H      -0.027858     -5.958553      9.447271
  H       1.127607     -4.957754      8.566523
  H      -0.958890     -6.893240      7.491608
  H       0.731743     -6.739180      7.037637
  H      -0.642402     -5.870600      5.193179
  H       0.263356     -4.563765      5.923383
  N      -4.645867     -2.240589      4.931484
  H      -5.492384     -2.130137      5.512953
  H      -4.579298     -1.484172      4.235849
  H      -3.393011     -1.610064      5.492942
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.340581795220
  N      -2.884379     -3.682981      2.104694
  C      -1.957993     -4.649326      1.516423
  C      -1.742317     -5.832338      2.447910
  N      -2.996563     -6.142185      3.158098
  C      -4.033928     -6.672000      2.250445
  C      -5.392247     -6.494645      2.892069
  N      -5.529045     -5.120704      3.397023
  Mo     -3.799017     -4.205390      3.872141
  N      -3.044055     -4.956151      5.603007
  C      -3.245198     -6.397920      5.628653
  C      -2.774881     -7.060639      4.319605
  H      -4.317016     -6.618710      5.769332
  H      -2.727986     -6.876454      6.478734
  H      -3.316140     -8.003688      4.148110
  H      -1.704642     -7.303620      4.367956
  H      -6.151195     -6.744724      2.129165
  H      -5.517832     -7.249275      3.699412
  H      -3.995392     -6.091332      1.321717
  H      -3.840298     -7.732972      2.004541
  H      -0.965727     -4.209845      1.300626
  H      -2.340115     -5.023132      0.546032
  H      -1.001062     -5.580308      3.216094
  H      -1.362447     -6.705613      1.878582
  C       0.048161      2.550473      2.403933
  C      -1.339950      2.929016      1.887427
  C      -2.453947      2.574931      2.857760
  O      -2.558931      1.135580      3.032049
  C      -3.539569      0.517634      2.311786
  O      -4.309837      1.081154      1.545652
  N      -3.572302     -0.816257      2.631727
  C      -4.319121     -1.782575      1.837379
  C      -3.439854     -2.770034      1.067457
  C      -4.384758     -3.521493      0.063609
  C      -3.821578     -3.663585     -1.351574
  C      -3.545534     -2.289833     -1.982741
  C      -2.957290     -1.298241     -0.950792
  C      -2.354261     -2.025230      0.257162
  C     -10.077049     -0.525264     10.322624
  C      -9.961884     -1.814328      9.508520
  C      -8.836560     -1.727730      8.496460
  O      -8.788662     -2.985369      7.777280
  C      -7.733368     -3.118252      6.920965
  O      -6.858771     -2.261855      6.783077
  N      -7.811107     -4.296625      6.252779
  C      -6.712255     -4.833952      5.462987
  C      -6.890831     -4.793781      3.929093
  C      -8.003498     -5.793192      3.524826
  C      -8.541914     -5.501436      2.122550
  C      -9.352565     -4.190692      2.130946
  C      -8.834141     -3.226807      3.216326
  C      -7.326070     -3.385548      3.430840
  C      -2.759596      3.191283      9.195902
  C      -3.325394      1.936808      8.526725
  C      -2.269651      1.260490      7.674651
  O      -2.813481      0.012683      7.178788
  C      -1.912538     -0.793816      6.536432
  O      -0.781150     -0.433307      6.250612
  N      -2.541036     -2.020234      6.298375
  C      -1.638118     -3.024446      5.708278
  C      -1.864825     -4.431994      6.314820
  C      -2.130754     -4.375649      7.835358
  C      -0.846236     -4.109249      8.624406
  C       0.123260     -5.308443      8.525091
  C      -0.133100     -6.135693      7.252120
  C      -0.539793     -5.241878      6.078035
  H       0.314988      3.145918      3.289960
  H       0.819586      2.721485      1.639808
  H       0.087722      1.490598      2.690803
  H      -1.549155      2.437321      0.923979
  H      -1.395170      4.014580      1.701839
  H      -3.425291      2.955894      2.517051
  H      -2.238889      2.958848      3.865106
  H      -2.739020     -1.186136      3.092472
  H      -4.983154     -1.210953      1.179314
  H      -4.932148     -2.408463      2.519555
  H      -4.643234     -4.501249      0.489438
  H      -5.342934     -2.978143     -0.003112
  H      -4.522198     -4.240366     -1.976102
  H      -2.888890     -4.247655     -1.328103
  H      -2.856985     -2.411549     -2.833365
  H      -4.480197     -1.877673     -2.394520
  H      -3.741110     -0.609913     -0.599006
  H      -2.190744     -0.671718     -1.429738
  H      -1.600324     -2.742904     -0.098055
  H      -1.827763     -1.318163      0.915071
  H     -10.331607      0.332200      9.681820
  H      -9.130594     -0.292820     10.833124
  H     -10.860061     -0.613152     11.087943
  H     -10.909683     -2.019720      8.986542
  H      -9.769824     -2.668203     10.177466
  H      -7.865201     -1.552591      8.982550
  H      -9.000879     -0.909321      7.776734
  H      -8.562975     -4.916822      6.537852
  H      -6.537952     -5.880511      5.764861
  H      -5.793010     -4.272784      5.687554
  H      -7.659234     -6.829250      3.630777
  H      -8.834434     -5.684391      4.243235
  H      -9.155482     -6.335017      1.749102
  H      -7.690862     -5.408064      1.428321
  H      -9.295935     -3.713279      1.140119
  H     -10.417326     -4.410530      2.309054
  H      -9.360203     -3.404225      4.166717
  H      -9.057601     -2.185853      2.936756
  H      -6.969625     -2.610934      4.120127
  H      -6.815359     -3.212602      2.471302
  H      -3.530480      3.700599      9.790238
  H      -2.379092      3.906651      8.451673
  H      -1.928936      2.940046      9.872915
  H      -3.677935      1.229248      9.293414
  H      -4.195737      2.204392      7.908056
  H      -1.368913      1.039559      8.267287
  H      -1.970910      1.891536      6.822481
  H      -3.881821     -2.510901      5.700427
  H      -0.605391     -2.677760      5.846864
  H      -1.795508     -3.170390      4.610699
  H      -2.899118     -3.618272      8.035511
  H      -2.559401     -5.344341      8.142314
  H      -0.366226     -3.201846      8.222112
  H      -1.077697     -3.890296      9.677506
  H       0.011822     -5.957118      9.407935
  H       1.164044     -4.948264      8.532044
  H      -0.921827     -6.878662      7.448283
  H       0.765714     -6.713810      6.986390
  H      -0.619953     -5.830776      5.156874
  H       0.280354     -4.526764      5.898587
  N      -4.645214     -2.236033      4.917083
  H      -5.493702     -2.122710      5.495326
  H      -4.574209     -1.479712      4.221995
  H      -3.395136     -1.601097      5.484826
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.341389970622
  N      -2.890470     -3.683007      2.088703
  C      -1.967875     -4.650281      1.496277
  C      -1.741070     -5.828105      2.431371
  N      -2.988938     -6.138199      3.152750
  C      -4.030386     -6.675897      2.254802
  C      -5.384818     -6.500556      2.904696
  N      -5.521881     -5.125459      3.405964
  Mo     -3.792694     -4.201484      3.863461
  N      -3.030015     -4.942994      5.595208
  C      -3.228224     -6.385121      5.624332
  C      -2.756013     -7.049894      4.317410
  H      -4.299736     -6.607395      5.765010
  H      -2.710711     -6.861270      6.475607
  H      -3.289191     -7.998603      4.151409
  H      -1.683627     -7.283094      4.364074
  H      -6.147831     -6.755483      2.147664
  H      -5.502717     -7.252638      3.715558
  H      -3.999726     -6.099575      1.323020
  H      -3.834289     -7.737266      2.012539
  H      -0.978634     -4.209864      1.268853
  H      -2.358278     -5.029431      0.531136
  H      -0.994517     -5.570108      3.192374
  H      -1.363056     -6.702921      1.863176
  C       0.102459      2.509882      2.503346
  C      -1.263771      2.903704      1.941565
  C      -2.413289      2.554693      2.871381
  O      -2.533891      1.115387      3.034039
  C      -3.516801      0.510382      2.305103
  O      -4.278984      1.084858      1.538991
  N      -3.560948     -0.824380      2.617360
  C      -4.323042     -1.781984      1.828190
  C      -3.457371     -2.776174      1.052288
  C      -4.417274     -3.532044      0.066383
  C      -3.874010     -3.682403     -1.355598
  C      -3.605982     -2.312462     -1.998016
  C      -2.999610     -1.316461     -0.980706
  C      -2.381444     -2.037842      0.222922
  C     -10.079076     -0.480175     10.295189
  C      -9.952355     -1.780109      9.500322
  C      -8.849051     -1.686897      8.464839
  O      -8.791067     -2.953717      7.762712
  C      -7.737706     -3.088691      6.904450
  O      -6.870053     -2.227460      6.753363
  N      -7.807447     -4.276626      6.252503
  C      -6.705298     -4.816575      5.468929
  C      -6.884552     -4.795850      3.934534
  C      -7.994820     -5.803511      3.543990
  C      -8.540001     -5.528175      2.140931
  C      -9.355631     -4.220643      2.139317
  C      -8.833395     -3.241757      3.209478
  C      -7.324077     -3.395419      3.418550
  C      -2.824667      3.169432      9.245728
  C      -3.375984      1.916840      8.561142
  C      -2.306355      1.251035      7.718295
  O      -2.838917      0.004891      7.206085
  C      -1.931370     -0.783716      6.552104
  O      -0.802637     -0.410613      6.272497
  N      -2.550548     -2.011312      6.293104
  C      -1.636992     -3.003157      5.698993
  C      -1.849220     -4.414513      6.300884
  C      -2.103701     -4.365903      7.823707
  C      -0.813661     -4.101080      8.604272
  C       0.156116     -5.298811      8.493081
  C      -0.103344     -6.116118      7.214179
  C      -0.519991     -5.213118      6.050747
  H       0.345109      3.100957      3.399209
  H       0.900975      2.674572      1.766142
  H       0.121677      1.449304      2.789585
  H      -1.444454      2.418670      0.968948
  H      -1.302664      3.990607      1.759715
  H      -3.369758      2.943961      2.499512
  H      -2.229913      2.933339      3.887075
  H      -2.732617     -1.205436      3.077905
  H      -4.987328     -1.205058      1.175008
  H      -4.934908     -2.403734      2.515508
  H      -4.670792     -4.509074      0.501364
  H      -5.375724     -2.987750      0.010666
  H      -4.583268     -4.262261     -1.967408
  H      -2.941250     -4.266801     -1.341634
  H      -2.931611     -2.439611     -2.859124
  H      -4.546687     -1.901187     -2.396775
  H      -3.775592     -0.622887     -0.622106
  H      -2.237959     -0.695776     -1.474843
  H      -1.633466     -2.758545     -0.138682
  H      -1.845578     -1.327930      0.870082
  H     -10.367031      0.360168      9.645921
  H      -9.127335     -0.217777     10.780741
  H     -10.843137     -0.572339     11.078939
  H     -10.905579     -2.014180      9.000776
  H      -9.728851     -2.618419     10.179086
  H      -7.871888     -1.486043      8.928617
  H      -9.043763     -0.882535      7.736794
  H      -8.552601     -4.899409      6.549284
  H      -6.524304     -5.858326      5.783025
  H      -5.789604     -4.247391      5.686523
  H      -7.646441     -6.837151      3.659574
  H      -8.823772     -5.690348      4.263999
  H      -9.152117     -6.367788      1.778729
  H      -7.692570     -5.438914      1.441707
  H      -9.308178     -3.755169      1.142333
  H     -10.418173     -4.442653      2.327723
  H      -9.354353     -3.407870      4.164660
  H      -9.060095     -2.204873      2.917650
  H      -6.964721     -2.610996      4.095058
  H      -6.818097     -3.235472      2.454120
  H      -3.605208      3.670905      9.834084
  H      -2.438735      3.891642      8.510969
  H      -2.001024      2.917627      9.931028
  H      -3.735466      1.202848      9.318598
  H      -4.239157      2.184354      7.932524
  H      -1.412493      1.028744      8.320841
  H      -1.999030      1.889449      6.874769
  H      -3.885566     -2.504484      5.688518
  H      -0.607459     -2.646871      5.836829
  H      -1.795441     -3.147429      4.601308
  H      -2.871945     -3.610814      8.032828
  H      -2.528167     -5.336717      8.129801
  H      -0.337324     -3.191757      8.201874
  H      -1.037323     -3.886415      9.659937
  H       0.047246     -5.954350      9.371187
  H       1.196682     -4.938009      8.500223
  H      -0.888212     -6.863715      7.407750
  H       0.796336     -6.688237      6.938699
  H      -0.600129     -5.792107      5.123339
  H       0.294894     -4.490777      5.875920
  N      -4.644945     -2.230989      4.901874
  H      -5.495782     -2.114712      5.476237
  H      -4.569336     -1.474816      4.207285
  H      -3.396906     -1.591533      5.476873
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.342153302650
  N      -2.895845     -3.683892      2.073465
  C      -1.976916     -4.652081      1.477192
  C      -1.739788     -5.825068      2.415504
  N      -2.981373     -6.134824      3.147865
  C      -4.027019     -6.679657      2.259529
  C      -5.377454     -6.505968      2.917663
  N      -5.514323     -5.129902      3.415849
  Mo     -3.785739     -4.198116      3.855375
  N      -3.015207     -4.930521      5.587652
  C      -3.211121     -6.372855      5.620373
  C      -2.737716     -7.039898      4.315455
  H      -4.282377     -6.596162      5.761454
  H      -2.693203     -6.846757      6.472673
  H      -3.263465     -7.993781      4.155000
  H      -1.663407     -7.264035      4.360191
  H      -6.144513     -6.764998      2.166326
  H      -5.488074     -7.255805      3.731596
  H      -4.003959     -6.107396      1.324982
  H      -3.828880     -7.741403      2.020550
  H      -0.990578     -4.210856      1.239050
  H      -2.374876     -5.036087      0.516915
  H      -0.987896     -5.561812      3.169382
  H      -1.364092     -6.701498      1.848261
  C       0.148631      2.478064      2.598680
  C      -1.194541      2.881189      1.989554
  C      -2.378350      2.537169      2.877207
  O      -2.511459      1.098106      3.030829
  C      -3.496147      0.503279      2.295181
  O      -4.252651      1.086517      1.530034
  N      -3.549569     -0.831891      2.601652
  C      -4.326102     -1.781994      1.818650
  C      -3.473592     -2.783050      1.037919
  C      -4.447759     -3.543242      0.069644
  C      -3.924468     -3.700748     -1.358952
  C      -3.664326     -2.334188     -2.011520
  C      -3.040165     -1.334651     -1.008347
  C      -2.407113     -2.051537      0.190155
  C     -10.086280     -0.430481     10.261012
  C      -9.945681     -1.742037      9.487884
  C      -8.863794     -1.644454      8.430385
  O      -8.793888     -2.921276      7.747708
  C      -7.741227     -3.059384      6.889198
  O      -6.881478     -2.192908      6.723577
  N      -7.802767     -4.256714      6.253798
  C      -6.697528     -4.798972      5.475947
  C      -6.877726     -4.797499      3.941295
  C      -7.985933     -5.812942      3.564776
  C      -8.538314     -5.553727      2.161383
  C      -9.358409     -4.249169      2.150148
  C      -8.831941     -3.255848      3.204965
  C      -7.321363     -3.404942      3.407925
  C      -2.884711      3.140718      9.302477
  C      -3.422256      1.891686      8.600669
  C      -2.340090      1.238326      7.764189
  O      -2.861912     -0.004894      7.233924
  C      -1.948139     -0.775483      6.568294
  O      -0.822010     -0.390198      6.295256
  N      -2.558371     -2.003585      6.288220
  C      -1.634563     -2.983134      5.690009
  C      -1.832689     -4.398168      6.287078
  C      -2.075555     -4.357282      7.812090
  C      -0.779949     -4.094814      8.584209
  C       0.189653     -5.291304      8.460657
  C      -0.073202     -6.098208      7.175695
  C      -0.499761     -5.185781      6.023349
  H       0.363608      3.067855      3.502434
  H       0.973695      2.637172      1.890044
  H       0.150689      1.417640      2.886031
  H      -1.343624      2.399093      1.010089
  H      -1.220266      3.968623      1.808544
  H      -3.319213      2.931856      2.472743
  H      -2.228927      2.913547      3.899390
  H      -2.725546     -1.222415      3.061881
  H      -4.990423     -1.200475      1.169583
  H      -4.936865     -2.399305      2.511217
  H      -4.695378     -4.517992      0.513039
  H      -5.406814     -2.998721      0.025387
  H      -4.642320     -4.282997     -1.958355
  H      -2.991960     -4.285855     -1.354888
  H      -3.004134     -2.466244     -2.882798
  H      -4.610730     -1.923305     -2.397019
  H      -3.808329     -0.636210     -0.642598
  H      -2.283614     -0.719332     -1.516872
  H      -1.665772     -2.775596     -0.178310
  H      -1.861148     -1.339590      0.826604
  H     -10.407374      0.390420      9.602504
  H      -9.131139     -0.136931     10.721415
  H     -10.831598     -0.525260     11.062301
  H     -10.902553     -2.005954      9.010694
  H      -9.691249     -2.562544     10.177406
  H      -7.882402     -1.416798      8.872067
  H      -9.088296     -0.856358      7.693074
  H      -8.541539     -4.881604      6.561840
  H      -6.509721     -5.835749      5.802016
  H      -5.785491     -4.221739      5.686288
  H      -7.633648     -6.844163      3.689598
  H      -8.812616     -5.695337      4.286665
  H      -9.149408     -6.398993      1.810734
  H      -7.694790     -5.468980      1.456860
  H      -9.319974     -3.795591      1.147296
  H     -10.418745     -4.472749      2.348888
  H      -9.347517     -3.410722      4.164885
  H      -9.061787     -2.223076      2.901248
  H      -6.958623     -2.610929      4.071270
  H      -6.820529     -3.258267      2.438552
  H      -3.674025      3.632958      9.886896
  H      -2.494589      3.871397      8.578393
  H      -2.067191      2.886769      9.994270
  H      -3.787171      1.169540      9.347738
  H      -4.279281      2.160445      7.964284
  H      -1.452443      1.013267      8.374943
  H      -2.025482      1.885918      6.930471
  H      -3.887948     -2.498672      5.677060
  H      -0.608236     -2.617480      5.827123
  H      -1.794313     -3.125373      4.592227
  H      -2.843172     -3.604093      8.030242
  H      -2.496431     -5.329976      8.117186
  H      -0.307010     -3.183528      8.182187
  H      -0.995733     -3.884854      9.642458
  H       0.083225     -5.953907      9.333773
  H       1.230115     -4.930216      8.468032
  H      -0.854151     -6.850512      7.366432
  H       0.827249     -6.664135      6.890237
  H      -0.580252     -5.754612      5.089711
  H       0.310031     -4.456517      5.853291
  N      -4.643261     -2.226159      4.887240
  H      -5.496414     -2.106434      5.457587
  H      -4.562438     -1.470136      4.193229
  H      -3.397053     -1.582810      5.469404
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.356239030459
  N      -2.913927     -3.685424      2.045551
  C      -2.006373     -4.662531      1.437256
  C      -1.752752     -5.831596      2.378337
  N      -2.984144     -6.141031      3.135727
  C      -4.043179     -6.698420      2.265836
  C      -5.387025     -6.523267      2.940032
  N      -5.520945     -5.141044      3.431084
  Mo     -3.787240     -4.196060      3.840830
  N      -2.988411     -4.915624      5.571521
  C      -3.179472     -6.362438      5.615017
  C      -2.716182     -7.036782      4.308386
  H      -4.248892     -6.587574      5.766572
  H      -2.652533     -6.830840      6.465049
  H      -3.234707     -7.997192      4.161125
  H      -1.639700     -7.251238      4.340624
  H      -6.161574     -6.790609      2.199336
  H      -5.484075     -7.268223      3.760154
  H      -4.031964     -6.134060      1.326121
  H      -3.844785     -7.761831      2.033191
  H      -1.023451     -4.224953      1.178612
  H      -2.420504     -5.052144      0.485631
  H      -0.989339     -5.560674      3.117736
  H      -1.383717     -6.710671      1.810732
  C       0.246600      2.336679      2.642769
  C      -1.076075      2.803110      2.034673
  C      -2.278790      2.497115      2.911424
  O      -2.463319      1.063164      3.045226
  C      -3.467557      0.505701      2.304794
  O      -4.209745      1.115500      1.546157
  N      -3.539576     -0.831778      2.588666
  C      -4.333003     -1.762703      1.801620
  C      -3.494192     -2.773799      1.015598
  C      -4.484216     -3.518262      0.050701
  C      -3.973938     -3.669171     -1.383317
  C      -3.698798     -2.301399     -2.027783
  C      -3.052022     -1.316469     -1.023503
  C      -2.423214     -2.049421      0.166771
  C     -10.231495     -0.485477     10.249479
  C     -10.047403     -1.794128      9.480874
  C      -8.952952     -1.671141      8.439157
  O      -8.842547     -2.945958      7.758149
  C      -7.775798     -3.063924      6.914884
  O      -6.934341     -2.178316      6.759446
  N      -7.809254     -4.261901      6.279298
  C      -6.699803     -4.791765      5.495648
  C      -6.884197     -4.801814      3.961060
  C      -7.994475     -5.819262      3.598005
  C      -8.556834     -5.572965      2.196441
  C      -9.376139     -4.267795      2.178845
  C      -8.843412     -3.266584      3.222685
  C      -7.331825     -3.413042      3.418865
  C      -2.902806      3.199913      9.282999
  C      -3.416370      1.929518      8.602438
  C      -2.324877      1.277512      7.777053
  O      -2.835274      0.023129      7.263044
  C      -1.919653     -0.748482      6.603600
  O      -0.786965     -0.371959      6.347825
  N      -2.531755     -1.970252      6.283541
  C      -1.611892     -2.951684      5.678297
  C      -1.804269     -4.371629      6.268740
  C      -2.041772     -4.333480      7.794876
  C      -0.746082     -4.061487      8.563198
  C       0.234178     -5.248256      8.435184
  C      -0.025628     -6.056996      7.150728
  C      -0.465463     -5.147818      6.000713
  H       0.478882      2.900721      3.558799
  H       1.081207      2.477485      1.941479
  H       0.206218      1.271092      2.909087
  H      -1.238605      2.340464      1.047740
  H      -1.055285      3.892922      1.867510
  H      -3.200869      2.931056      2.504318
  H      -2.122199      2.859141      3.938707
  H      -2.717447     -1.241414      3.034337
  H      -4.991434     -1.170212      1.156585
  H      -4.950515     -2.373751      2.489449
  H      -4.735340     -4.494248      0.488814
  H      -5.439124     -2.965003      0.020588
  H      -4.704165     -4.235737     -1.982820
  H      -3.049691     -4.268128     -1.390398
  H      -3.047365     -2.436904     -2.905078
  H      -4.642353     -1.875305     -2.403907
  H      -3.805883     -0.606869     -0.649840
  H      -2.288733     -0.708616     -1.532019
  H      -1.692035     -2.779691     -0.209436
  H      -1.862731     -1.349158      0.803977
  H     -10.559190      0.326903      9.583664
  H      -9.292078     -0.169144     10.727218
  H     -10.989114     -0.596092     11.037148
  H     -10.989888     -2.081762      8.988923
  H      -9.784382     -2.608051     10.175028
  H      -7.984020     -1.420095      8.895248
  H      -9.186382     -0.889552      7.697764
  H      -8.542117     -4.896421      6.580849
  H      -6.502493     -5.824636      5.825963
  H      -5.792291     -4.207858      5.699965
  H      -7.640883     -6.849705      3.729556
  H      -8.816398     -5.695716      4.324450
  H      -9.171926     -6.421199      1.859861
  H      -7.719739     -5.496716      1.483373
  H      -9.342353     -3.822022      1.172223
  H     -10.435793     -4.488409      2.384549
  H      -9.353934     -3.414996      4.186616
  H      -9.075975     -2.236159      2.912818
  H      -6.965292     -2.613887      4.073392
  H      -6.836371     -3.274706      2.445975
  H      -3.701012      3.687643      9.859118
  H      -2.527743      3.925672      8.545755
  H      -2.079466      2.973503      9.977206
  H      -3.769980      1.213125      9.360466
  H      -4.277757      2.168256      7.959428
  H      -1.434287      1.070033      8.390489
  H      -2.015321      1.917936      6.935744
  H      -3.895885     -2.491538      5.658948
  H      -0.584426     -2.588266      5.809464
  H      -1.775382     -3.090680      4.580185
  H      -2.812442     -3.583467      8.014765
  H      -2.455794     -5.308116      8.102993
  H      -0.282369     -3.145273      8.161519
  H      -0.960364     -3.855050      9.622539
  H       0.137990     -5.912380      9.308497
  H       1.271066     -4.876815      8.438739
  H      -0.798479     -6.817071      7.343766
  H       0.879247     -6.613921      6.861720
  H      -0.545980     -5.716558      5.067641
  H       0.337820     -4.412018      5.826787
  N      -4.635641     -2.220309      4.881457
  H      -5.497782     -2.095853      5.439613
  H      -4.534854     -1.457347      4.199447
  H      -3.348600     -1.552639      5.493175
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.371375952969
  N      -2.930903     -3.681232      2.026177
  C      -2.027289     -4.663334      1.413612
  C      -1.762984     -5.827969      2.358110
  N      -2.988659     -6.140789      3.128936
  C      -4.053894     -6.708107      2.269061
  C      -5.394741     -6.537419      2.951967
  N      -5.531352     -5.151834      3.436992
  Mo     -3.796099     -4.191853      3.827734
  N      -2.973950     -4.895683      5.557227
  C      -3.158951     -6.345785      5.611020
  C      -2.702239     -7.027416      4.305109
  H      -4.226557     -6.573259      5.770746
  H      -2.624248     -6.807303      6.460046
  H      -3.213959     -7.993338      4.168063
  H      -1.623974     -7.233252      4.328159
  H      -6.171973     -6.813174      2.217195
  H      -5.480251     -7.279191      3.776153
  H      -4.050383     -6.146760      1.326984
  H      -3.851873     -7.771490      2.038795
  H      -1.046729     -4.226619      1.144888
  H      -2.447665     -5.058538      0.466499
  H      -0.995480     -5.548526      3.090384
  H      -1.393773     -6.708186      1.792703
  C       0.323363      2.207498      2.679977
  C      -0.984422      2.730438      2.086759
  C      -2.195872      2.451361      2.961424
  O      -2.424277      1.023409      3.069530
  C      -3.443882      0.504132      2.320143
  O      -4.173302      1.142803      1.573074
  N      -3.537138     -0.834719      2.582927
  C      -4.343156     -1.748641      1.789694
  C      -3.512585     -2.765907      0.999216
  C      -4.511594     -3.504185      0.038941
  C      -4.006810     -3.653686     -1.396965
  C      -3.722801     -2.287053     -2.040344
  C      -3.063822     -1.307258     -1.038034
  C      -2.438569     -2.047282      0.149433
  C     -10.307991     -0.512881     10.232356
  C     -10.100238     -1.821238      9.469756
  C      -9.000326     -1.685974      8.435514
  O      -8.867218     -2.960519      7.758827
  C      -7.795789     -3.068650      6.920468
  O      -6.965141     -2.173207      6.765365
  N      -7.813367     -4.269648      6.291807
  C      -6.703542     -4.793191      5.504644
  C      -6.893234     -4.811311      3.971249
  C      -8.002397     -5.832166      3.617774
  C      -8.572848     -5.595538      2.218291
  C      -9.394800     -4.291533      2.197807
  C      -8.859045     -3.284590      3.234152
  C      -7.346503     -3.425469      3.424796
  C      -2.927133      3.235332      9.289923
  C      -3.416234      1.953136      8.614719
  C      -2.316083      1.312532      7.791599
  O      -2.816450      0.053367      7.281354
  C      -1.901719     -0.715883      6.623291
  O      -0.764661     -0.345616      6.380416
  N      -2.521785     -1.931386      6.273784
  C      -1.607974     -2.917112      5.662367
  C      -1.790394     -4.340610      6.249751
  C      -2.020394     -4.304372      7.776992
  C      -0.722680     -4.022977      8.538090
  C       0.266779     -5.201425      8.404239
  C       0.005930     -6.012890      7.121647
  C      -0.447784     -5.107722      5.973753
  H       0.577137      2.744043      3.606964
  H       1.159733      2.335755      1.978418
  H       0.248768      1.137887      2.923322
  H      -1.164614      2.291237      1.091952
  H      -0.925423      3.821637      1.938131
  H      -3.102975      2.922956      2.562567
  H      -2.025329      2.792678      3.994201
  H      -2.718747     -1.262222      3.018175
  H      -4.995885     -1.146929      1.147547
  H      -4.967220     -2.354696      2.471848
  H      -4.763705     -4.480405      0.476496
  H      -5.463946     -2.946227      0.015419
  H      -4.742858     -4.212760     -1.996331
  H      -3.086792     -4.260067     -1.407014
  H      -3.075608     -2.427111     -2.920045
  H      -4.664413     -1.854024     -2.413642
  H      -3.809668     -0.590358     -0.662379
  H      -2.296600     -0.704140     -1.547156
  H      -1.713120     -2.782173     -0.228828
  H      -1.868946     -1.353592      0.786046
  H     -10.639638      0.292698      9.560217
  H      -9.377524     -0.182234     10.718173
  H     -11.071683     -0.630248     11.013228
  H     -11.034430     -2.123324      8.970547
  H      -9.832714     -2.630073     10.168172
  H      -8.038332     -1.420515      8.898348
  H      -9.239997     -0.910344      7.690064
  H      -8.540732     -4.909548      6.594459
  H      -6.500503     -5.823090      5.839011
  H      -5.799807     -4.205123      5.704724
  H      -7.645017     -6.861339      3.753258
  H      -8.820471     -5.706678      4.348289
  H      -9.188782     -6.447206      1.891725
  H      -7.740911     -5.523101      1.498884
  H      -9.365869     -3.850092      1.189033
  H     -10.453362     -4.512036      2.409061
  H      -9.365214     -3.430500      4.201143
  H      -9.096240     -2.256071      2.921185
  H      -6.979151     -2.622855      4.074296
  H      -6.855137     -3.290767      2.449819
  H      -3.734195      3.711315      9.863492
  H      -2.566717      3.964942      8.548760
  H      -2.098607      3.027736      9.983521
  H      -3.758135      1.232603      9.374305
  H      -4.282020      2.168778      7.968903
  H      -1.421338      1.116781      8.403276
  H      -2.013413      1.954792      6.948743
  H      -3.920153     -2.487434      5.636427
  H      -0.580068     -2.554465      5.787215
  H      -1.774896     -3.055905      4.565285
  H      -2.793595     -3.557548      8.000439
  H      -2.426927     -5.280845      8.088999
  H      -0.268294     -3.102764      8.134771
  H      -0.932934     -3.818712      9.598734
  H       0.182304     -5.866174      9.278406
  H       1.300473     -4.821014      8.401016
  H      -0.759954     -6.778863      7.319447
  H       0.913448     -6.562925      6.827826
  H      -0.532114     -5.677699      5.041792
  H       0.350081     -4.367609      5.792990
  N      -4.638343     -2.224595      4.880906
  H      -5.511854     -2.103136      5.422464
  H      -4.516083     -1.450153      4.218037
  H      -3.312490     -1.529982      5.523117
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.385585850096
  N      -2.948463     -3.677739      2.013064
  C      -2.048281     -4.662461      1.397162
  C      -1.774482     -5.823199      2.343380
  N      -2.993599     -6.140243      3.124522
  C      -4.061800     -6.717097      2.273281
  C      -5.400566     -6.552080      2.962218
  N      -5.542563     -5.165230      3.441570
  Mo     -3.807819     -4.190197      3.817510
  N      -2.964159     -4.877125      5.544423
  C      -3.141253     -6.329181      5.607386
  C      -2.689619     -7.016816      4.302980
  H      -4.206815     -6.560000      5.774718
  H      -2.598671     -6.782767      6.455481
  H      -3.193573     -7.988228      4.175666
  H      -1.609360     -7.212883      4.317834
  H      -6.178969     -6.835608      2.231797
  H      -5.476419     -7.290913      3.789858
  H      -4.065273     -6.158414      1.329230
  H      -3.855006     -7.780102      2.045698
  H      -1.070047     -4.225783      1.120811
  H      -2.473941     -5.061472      0.453765
  H      -1.004239     -5.536880      3.070307
  H      -1.404668     -6.703565      1.779031
  C       0.374153      2.119068      2.707440
  C      -0.923598      2.678623      2.126382
  C      -2.139325      2.415368      3.000847
  O      -2.396215      0.992812      3.093340
  C      -3.426703      0.501327      2.337736
  O      -4.145138      1.163117      1.600940
  N      -3.537725     -0.838775      2.582608
  C      -4.353754     -1.737381      1.782327
  C      -3.528881     -2.758997      0.989043
  C      -4.532379     -3.493394      0.031117
  C      -4.030094     -3.640056     -1.405747
  C      -3.741096     -2.273361     -2.046870
  C      -3.074902     -1.297766     -1.045010
  C      -2.452554     -2.043877      0.140009
  C     -10.348050     -0.514398     10.203523
  C     -10.129081     -1.827248      9.452276
  C      -9.027431     -1.692360      8.419849
  O      -8.883877     -2.970537      7.753422
  C      -7.811010     -3.078687      6.916487
  O      -6.985187     -2.180103      6.753978
  N      -7.820730     -4.284480      6.298568
  C      -6.710690     -4.803277      5.510681
  C      -6.903312     -4.827112      3.977872
  C      -8.009157     -5.852620      3.629652
  C      -8.583786     -5.622857      2.231196
  C      -9.409401     -4.320702      2.207950
  C      -8.874492     -3.309148      3.240045
  C      -7.361328     -3.443788      3.428287
  C      -2.935683      3.256213      9.307056
  C      -3.406029      1.967654      8.632458
  C      -2.298602      1.336754      7.810997
  O      -2.792336      0.076205      7.299489
  C      -1.879844     -0.690028      6.642222
  O      -0.738280     -0.326909      6.413555
  N      -2.514864     -1.895872      6.268559
  C      -1.609255     -2.885814      5.650670
  C      -1.783405     -4.312878      6.233991
  C      -2.009003     -4.280009      7.761656
  C      -0.710334     -3.991894      8.518592
  C       0.286230     -5.163937      8.379139
  C       0.025213     -5.975976      7.096883
  C      -0.438069     -5.072997      5.951033
  H       0.641750      2.635078      3.642197
  H       1.210704      2.241542      2.005091
  H       0.278352      1.047285      2.933334
  H      -1.115730      2.256160      1.126496
  H      -0.840072      3.770034      1.990957
  H      -3.036288      2.911313      2.607952
  H      -1.959383      2.743221      4.036313
  H      -2.723173     -1.281787      3.009809
  H      -4.998837     -1.126695      1.140790
  H      -4.986354     -2.339454      2.458925
  H      -4.783812     -4.470644      0.467677
  H      -5.483496     -2.933363      0.011910
  H      -4.769092     -4.193920     -2.006266
  H      -3.112550     -4.250464     -1.417420
  H      -3.096360     -2.415169     -2.928096
  H      -4.681534     -1.835985     -2.418039
  H      -3.815747     -0.576510     -0.667576
  H      -2.305200     -0.697258     -1.553614
  H      -1.730996     -2.781553     -0.240240
  H      -1.876891     -1.355759      0.777450
  H     -10.681315      0.283472      9.523013
  H      -9.422096     -0.173726     10.691045
  H     -11.114635     -0.629815     10.981864
  H     -11.059294     -2.139753      8.951885
  H      -9.859208     -2.629219     10.157655
  H      -8.068479     -1.417108      8.883640
  H      -9.270858     -0.924339      7.667897
  H      -8.544344     -4.927011      6.604492
  H      -6.502400     -5.830987      5.848704
  H      -5.810853     -4.209993      5.709072
  H      -7.647163     -6.880046      3.767438
  H      -8.825641     -5.728125      4.362092
  H      -9.198537     -6.477704      1.910662
  H      -7.754512     -5.551687      1.508658
  H      -9.382968     -3.881932      1.197921
  H     -10.467153     -4.542488      2.421568
  H      -9.378400     -3.454367      4.208475
  H      -9.116203     -2.282279      2.925024
  H      -6.995423     -2.638294      4.075018
  H      -6.871446     -3.310548      2.452324
  H      -3.749774      3.722096      9.878798
  H      -2.585015      3.990194      8.565332
  H      -2.104485      3.060695     10.000794
  H      -3.740445      1.242273      9.390956
  H      -4.273694      2.167467      7.983922
  H      -1.402095      1.147172      8.421912
  H      -1.999148      1.981699      6.968658
  H      -3.946041     -2.487120      5.620396
  H      -0.580724     -2.524606      5.771978
  H      -1.779379     -3.022957      4.554809
  H      -2.784692     -3.536454      7.988071
  H      -2.409650     -5.258365      8.075030
  H      -0.262690     -3.068090      8.115893
  H      -0.918404     -3.790922      9.580316
  H       0.210233     -5.830243      9.252897
  H       1.317438     -4.776847      8.371753
  H      -0.735701     -6.746233      7.296976
  H       0.934710     -6.520737      6.799427
  H      -0.525470     -5.643409      5.019273
  H       0.356145     -4.330085      5.765927
  N      -4.645439     -2.234159      4.885157
  H      -5.529759     -2.119531      5.407736
  H      -4.500274     -1.444059      4.247663
  H      -3.277780     -1.515342      5.559558
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.397647982041
  N      -2.966492     -3.675165      2.004050
  C      -2.070025     -4.660201      1.384618
  C      -1.784941     -5.815917      2.332358
  N      -2.996342     -6.138032      3.121968
  C      -4.065148     -6.723868      2.278951
  C      -5.401994     -6.566299      2.973005
  N      -5.551772     -5.179952      3.446697
  Mo     -3.819873     -4.190875      3.808825
  N      -2.955991     -4.858641      5.532332
  C      -3.127880     -6.310561      5.604040
  C      -2.679172     -7.004165      4.302686
  H      -4.192289     -6.542829      5.776388
  H      -2.580650     -6.756986      6.452620
  H      -3.176246     -7.980304      4.184464
  H      -1.597333     -7.191822      4.312306
  H      -6.180632     -6.857843      2.246144
  H      -5.468757     -7.302551      3.803773
  H      -4.076168     -6.167240      1.333496
  H      -3.852437     -7.786095      2.053277
  H      -1.094923     -4.222395      1.099723
  H      -2.502196     -5.063155      0.445788
  H      -1.012724     -5.521974      3.054209
  H      -1.413118     -6.695888      1.768881
  C       0.414091      2.049325      2.726607
  C      -0.876458      2.636145      2.156758
  C      -2.093160      2.384740      3.033778
  O      -2.371064      0.966567      3.118119
  C      -3.410066      0.496043      2.358627
  O      -4.120082      1.176714      1.631441
  N      -3.537384     -0.844831      2.587992
  C      -4.363282     -1.726505      1.779375
  C      -3.545157     -2.752342      0.983497
  C      -4.553177     -3.482623      0.027871
  C      -4.055385     -3.625919     -1.410829
  C      -3.762759     -2.258529     -2.048866
  C      -3.088319     -1.288112     -1.047594
  C      -2.467473     -2.040197      0.134212
  C     -10.386124     -0.514934     10.170793
  C     -10.158948     -1.833216      9.431827
  C      -9.055366     -1.702100      8.400846
  O      -8.904704     -2.984809      7.745637
  C      -7.830529     -3.094243      6.910075
  O      -7.008020     -2.193808      6.740589
  N      -7.831924     -4.305608      6.303461
  C      -6.719632     -4.818131      5.515793
  C      -6.912096     -4.845134      3.982814
  C      -8.015447     -5.873903      3.636751
  C      -8.590864     -5.648097      2.238179
  C      -9.417853     -4.346692      2.211588
  C      -8.885385     -3.332328      3.242194
  C      -7.372101     -3.463138      3.431311
  C      -2.925217      3.280606      9.318514
  C      -3.384273      1.985637      8.649941
  C      -2.273486      1.359564      7.828812
  O      -2.763114      0.097041      7.318423
  C      -1.852406     -0.667792      6.662322
  O      -0.704734     -0.316217      6.451065
  N      -2.501695     -1.862341      6.267233
  C      -1.607651     -2.857609      5.643345
  C      -1.777627     -4.288024      6.221021
  C      -2.000609     -4.259506      7.748965
  C      -0.701553     -3.967680      8.504155
  C       0.300692     -5.134349      8.358878
  C       0.040207     -5.945232      7.075854
  C      -0.430211     -5.042930      5.932281
  H       0.692543      2.548834      3.667078
  H       1.249967      2.168407      2.022840
  H       0.302793      0.976226      2.938471
  H      -1.079365      2.226229      1.153771
  H      -0.774781      3.727188      2.031012
  H      -2.983018      2.897603      2.646104
  H      -1.904673      2.704366      4.070125
  H      -2.727683     -1.303377      3.008455
  H      -4.998331     -1.105141      1.137953
  H      -5.006368     -2.324837      2.449276
  H      -4.802912     -4.461163      0.463284
  H      -5.503560     -2.921255      0.014027
  H      -4.798019     -4.174413     -2.011777
  H      -3.140361     -4.239949     -1.426266
  H      -3.121885     -2.401079     -2.932806
  H      -4.702666     -1.816437     -2.415696
  H      -3.823674     -0.562766     -0.667126
  H      -2.316548     -0.690766     -1.556643
  H      -1.749787     -2.779915     -0.249361
  H      -1.886751     -1.357168      0.772579
  H     -10.719069      0.275666      9.481687
  H      -9.463817     -0.166450     10.659635
  H     -11.155823     -0.626258     10.946648
  H     -11.086129     -2.154397      8.931190
  H      -9.887842     -2.628090     10.144701
  H      -8.098770     -1.418940      8.864953
  H      -9.300588     -0.941337      7.642123
  H      -8.551816     -4.951073      6.611963
  H      -6.505384     -5.844278      5.855562
  H      -5.824052     -4.218679      5.714672
  H      -7.650695     -6.900061      3.776118
  H      -8.832036     -5.750399      4.369248
  H      -9.205073     -6.504551      1.920905
  H      -7.762208     -5.578412      1.514810
  H      -9.390538     -3.909632      1.200854
  H     -10.475655     -4.568800      2.424399
  H      -9.389464     -3.477298      4.210580
  H      -9.129524     -2.306495      2.925646
  H      -7.008365     -2.656100      4.077388
  H      -6.881097     -3.330084      2.455695
  H      -3.742563      3.740767      9.890117
  H      -2.583904      4.015443      8.573244
  H      -2.090184      3.095948     10.010591
  H      -3.711286      1.259256      9.410868
  H      -4.254585      2.172663      8.001159
  H      -1.375028      1.174698      8.437997
  H      -1.977409      2.004472      6.985092
  H      -3.967283     -2.491176      5.609307
  H      -0.577563     -2.500612      5.762487
  H      -1.782585     -2.990698      4.548633
  H      -2.777916     -3.518362      7.977916
  H      -2.397479     -5.239393      8.061994
  H      -0.258601     -3.040517      8.104070
  H      -0.908572     -3.771265      9.566936
  H       0.231207     -5.803060      9.231301
  H       1.329837     -4.741866      8.349107
  H      -0.716741     -6.719090      7.276542
  H       0.951448     -6.485409      6.775359
  H      -0.520192     -5.612977      5.000310
  H       0.361468     -4.298050      5.744428
  N      -4.656203     -2.248008      4.886257
  H      -5.550593     -2.143183      5.390192
  H      -4.490414     -1.440481      4.277403
  H      -3.241751     -1.502281      5.595628
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.407417793825
  N      -2.985803     -3.670981      1.998518
  C      -2.093324     -4.654479      1.373624
  C      -1.794067     -5.804677      2.322221
  N      -2.996757     -6.133132      3.119879
  C      -4.065636     -6.728325      2.285395
  C      -5.400217     -6.579677      2.985229
  N      -5.559283     -5.194548      3.453453
  Mo     -3.832240     -4.192330      3.801820
  N      -2.946772     -4.839253      5.520679
  C      -3.115529     -6.290134      5.600739
  C      -2.668463     -6.989188      4.302769
  H      -4.179253     -6.523094      5.776677
  H      -2.565492     -6.730517      6.450513
  H      -3.158992     -7.969671      4.193226
  H      -1.585185     -7.169124      4.308694
  H      -6.178963     -6.879702      2.261870
  H      -5.457763     -7.313795      3.818752
  H      -4.085979     -6.173600      1.338832
  H      -3.846317     -7.789537      2.060800
  H      -1.122463     -4.214335      1.078467
  H      -2.533510     -5.061434      0.440147
  H      -1.019836     -5.502329      3.038525
  H      -1.419098     -6.683457      1.758888
  C       0.450622      1.985216      2.742660
  C      -0.833502      2.596628      2.184199
  C      -2.049242      2.357450      3.066090
  O      -2.346377      0.943279      3.146776
  C      -3.392880      0.491047      2.385019
  O      -4.096067      1.188272      1.666933
  N      -3.536224     -0.850093      2.600220
  C      -4.372591     -1.712482      1.781845
  C      -3.563083     -2.742565      0.982630
  C      -4.577226     -3.467700      0.030205
  C      -4.087519     -3.606754     -1.411703
  C      -3.792047     -2.238105     -2.045917
  C      -3.106132     -1.274772     -1.045886
  C      -2.484949     -2.033758      0.131064
  C     -10.433214     -0.513243     10.126120
  C     -10.195915     -1.838754      9.403549
  C      -9.089092     -1.713697      8.375105
  O      -8.929891     -3.002833      7.735052
  C      -7.853811     -3.114335      6.901922
  O      -7.036283     -2.211251      6.722548
  N      -7.844757     -4.332713      6.309360
  C      -6.728990     -4.837342      5.522269
  C      -6.919807     -4.865493      3.988557
  C      -8.018203     -5.899646      3.642491
  C      -8.592909     -5.677920      2.243007
  C      -9.423768     -4.379088      2.212559
  C      -8.898121     -3.361648      3.243613
  C      -7.384691     -3.485547      3.435721
  C      -2.896077      3.312357      9.322385
  C      -3.350340      2.009641      8.666565
  C      -2.240769      1.384817      7.842650
  O      -2.728620      0.119140      7.337366
  C      -1.819078     -0.645542      6.681810
  O      -0.663965     -0.309392      6.490371
  N      -2.477239     -1.829235      6.269237
  C      -1.598903     -2.831493      5.639075
  C      -1.769393     -4.265199      6.209753
  C      -1.990964     -4.241882      7.737911
  C      -0.691624     -3.950659      8.493151
  C       0.313673     -5.113994      8.341572
  C       0.052818     -5.922060      7.056977
  C      -0.421689     -5.018574      5.915964
  H       0.739423      2.469664      3.687802
  H       1.285434      2.100877      2.037010
  H       0.324927      0.911412      2.942108
  H      -1.048003      2.197362      1.179360
  H      -0.715283      3.686836      2.066152
  H      -2.933283      2.884394      2.683869
  H      -1.851317      2.671246      4.102286
  H      -2.732554     -1.325035      3.014370
  H      -4.995328     -1.078136      1.141062
  H      -5.027785     -2.307107      2.443288
  H      -4.824199     -4.447950      0.464022
  H      -5.527129     -2.905304      0.024218
  H      -4.835612     -4.148933     -2.011595
  H      -3.175544     -4.224987     -1.434151
  H      -3.157666     -2.380686     -2.934536
  H      -4.732065     -1.789931     -2.404891
  H      -3.834296     -0.544904     -0.660214
  H      -2.332547     -0.681586     -1.556868
  H      -1.772439     -2.775517     -0.258076
  H      -1.898033     -1.356126      0.769537
  H     -10.764954      0.268090      9.425954
  H      -9.515502     -0.155432     10.616793
  H     -11.207287     -0.618924     10.898396
  H     -11.119308     -2.170649      8.902848
  H      -9.923545     -2.623986     10.126540
  H      -8.135658     -1.420745      8.839707
  H      -9.335299     -0.962420      7.607281
  H      -8.560524     -4.981486      6.620401
  H      -6.507938     -5.862237      5.862016
  H      -5.838247     -4.231044      5.723330
  H      -7.648550     -6.923877      3.782900
  H      -8.836259     -5.779631      4.373881
  H      -9.204485     -6.536829      1.927320
  H      -7.763697     -5.607494      1.520324
  H      -9.394432     -3.942934      1.201512
  H     -10.481564     -4.604149      2.422198
  H      -9.403523     -3.508401      4.211005
  H      -9.146489     -2.337186      2.925951
  H      -7.026401     -2.676507      4.082144
  H      -6.891592     -3.350419      2.461298
  H      -3.712627      3.770175      9.896950
  H      -2.566505      4.044796      8.569555
  H      -2.054263      3.139086     10.009203
  H      -3.667384      1.285967      9.434335
  H      -4.225965      2.185084      8.021775
  H      -1.338740      1.204611      8.447629
  H      -1.950645      2.027293      6.994982
  H      -3.983989     -2.496876      5.602326
  H      -0.566006     -2.482227      5.755630
  H      -1.781938     -2.957194      4.545820
  H      -2.768129     -3.501318      7.969360
  H      -2.387058     -5.222532      8.049146
  H      -0.250724     -3.020733      8.097423
  H      -0.898254     -3.759812      9.557005
  H       0.248671     -5.785733      9.211983
  H       1.341572     -4.718325      8.330447
  H      -0.702093     -6.698008      7.257011
  H       0.964783     -6.459479      6.753709
  H      -0.515064     -5.587883      4.983735
  H       0.369411     -4.273695      5.726165
  N      -4.671068     -2.264383      4.885825
  H      -5.573075     -2.172818      5.375484
  H      -4.491366     -1.438198      4.307025
  H      -3.208569     -1.485407      5.625682
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.415527803694
  N      -3.005423     -3.666231      1.995213
  C      -2.116861     -4.647360      1.363341
  C      -1.801824     -5.791968      2.312326
  N      -2.995679     -6.127378      3.117605
  C      -4.064612     -6.732335      2.291631
  C      -5.396780     -6.592989      2.997610
  N      -5.565894     -5.208940      3.460848
  Mo     -3.844789     -4.195059      3.795469
  N      -2.936149     -4.818978      5.509017
  C      -3.103460     -6.268842      5.597375
  C      -2.657421     -6.973627      4.302906
  H      -4.166756     -6.502051      5.776054
  H      -2.551969     -6.704066      6.448790
  H      -3.141852     -7.958095      4.202067
  H      -1.572900     -7.146631      4.305878
  H      -6.175273     -6.901776      2.277609
  H      -5.445399     -7.325302      3.833464
  H      -4.095345     -6.179734      1.344002
  H      -3.838543     -7.792440      2.067828
  H      -1.151013     -4.204213      1.056943
  H      -2.565691     -5.058220      0.435566
  H      -1.025664     -5.480830      3.022886
  H      -1.422968     -6.668989      1.748711
  C       0.489941      1.915202      2.758957
  C      -0.786251      2.552280      2.210916
  C      -2.000868      2.329017      3.098457
  O      -2.319305      0.919344      3.178634
  C      -3.372666      0.485285      2.415150
  O      -4.068459      1.198019      1.704757
  N      -3.533397     -0.855500      2.617381
  C      -4.380702     -1.696420      1.788017
  C      -3.581345     -2.730800      0.984827
  C      -4.603124     -3.449426      0.036185
  C      -4.124287     -3.583173     -1.409899
  C      -3.826198     -2.212778     -2.039389
  C      -3.125992     -1.258477     -1.040902
  C      -2.503279     -2.025617      0.129715
  C     -10.484961     -0.520489     10.083266
  C     -10.236978     -1.852040      9.375555
  C      -9.125794     -1.731802      8.351080
  O      -8.957747     -3.026563      7.724717
  C      -7.879542     -3.138944      6.894460
  O      -7.067003     -2.233050      6.706793
  N      -7.858601     -4.364112      6.315920
  C      -6.738831     -4.859592      5.529167
  C      -6.927094     -4.885908      3.994455
  C      -8.021599     -5.923949      3.646484
  C      -8.593956     -5.704238      2.245670
  C      -9.427232     -4.407125      2.211879
  C      -8.909134     -3.388689      3.245695
  C      -7.395850     -3.506890      3.442327
  C      -2.862784      3.351726      9.312767
  C      -3.315270      2.039685      8.674782
  C      -2.209260      1.414048      7.846752
  O      -2.696067      0.143974      7.349929
  C      -1.785990     -0.621781      6.696503
  O      -0.622936     -0.302226      6.526841
  N      -2.446108     -1.796122      6.270855
  C      -1.585190     -2.806259      5.635494
  C      -1.759311     -4.242758      6.199453
  C      -1.981089     -4.223899      7.727645
  C      -0.682067     -3.934779      8.484489
  C       0.325440     -5.095602      8.327841
  C       0.064821     -5.901072      7.041737
  C      -0.411869     -4.996391      5.902531
  H       0.789049      2.385011      3.708200
  H       1.324246      2.025253      2.051769
  H       0.347807      0.841536      2.947264
  H      -1.013102      2.162631      1.205062
  H      -0.649879      3.640969      2.098866
  H      -2.878533      2.870019      2.721186
  H      -1.792715      2.638159      4.133851
  H      -2.737483     -1.348122      3.025989
  H      -4.988675     -1.046892      1.148353
  H      -5.049642     -2.286908      2.439362
  H      -4.846970     -4.431772      0.467645
  H      -5.552447     -2.885847      0.040146
  H      -4.879392     -4.117998     -2.007593
  H      -3.215978     -4.206298     -1.441962
  H      -3.200528     -2.354649     -2.934267
  H      -4.766672     -1.757155     -2.387486
  H      -3.845319     -0.523639     -0.648188
  H      -2.350623     -0.670264     -1.554771
  H      -1.797156     -2.769395     -0.266877
  H      -1.908953     -1.353895      0.767665
  H     -10.814111      0.252743      9.372971
  H      -9.572425     -0.154557     10.577527
  H     -11.264538     -0.621664     10.850580
  H     -11.156155     -2.193807      8.873733
  H      -9.964007     -2.628391     10.107838
  H      -8.175978     -1.429871      8.817348
  H      -9.371804     -0.989034      7.574948
  H      -8.570071     -5.016637      6.628763
  H      -6.511067     -5.883827      5.866719
  H      -5.853068     -4.246802      5.734057
  H      -7.648453     -6.946757      3.787246
  H      -8.841683     -5.807019      4.376040
  H      -9.203511     -6.564507      1.929848
  H      -7.763213     -5.633061      1.524784
  H      -9.393848     -3.970490      1.201189
  H     -10.485555     -4.634517      2.416271
  H      -9.417018     -3.538557      4.211274
  H      -9.160701     -2.364968      2.928259
  H      -7.043873     -2.696979      4.090950
  H      -6.899519     -3.367862      2.469938
  H      -3.676259      3.809219      9.891946
  H      -2.546955      4.079293      8.549488
  H      -2.012322      3.191172      9.992038
  H      -3.620142      1.321617      9.452685
  H      -4.198109      2.203488      8.036878
  H      -1.302910      1.239370      8.446581
  H      -1.926949      2.052326      6.993318
  H      -3.999015     -2.502586      5.596229
  H      -0.548772     -2.466559      5.748823
  H      -1.778659     -2.922408      4.544240
  H      -2.757386     -3.482816      7.960580
  H      -2.378075     -5.204681      8.036881
  H      -0.242016     -3.002492      8.093690
  H      -0.889476     -3.749399      9.549134
  H       0.263681     -5.770052      9.196373
  H       1.352366     -4.697462      8.316152
  H      -0.688735     -6.678624      7.240591
  H       0.977426     -6.436415      6.736679
  H      -0.507996     -5.565371      4.970378
  H       0.379432     -4.252251      5.711321
  N      -4.689508     -2.282682      4.883020
  H      -5.596657     -2.206785      5.363700
  H      -4.503582     -1.437558      4.333675
  H      -3.182980     -1.464095      5.645332
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.422367675549
  N      -3.025757     -3.659168      1.993220
  C      -2.141404     -4.637869      1.352518
  C      -1.810261     -5.777754      2.300828
  N      -2.995444     -6.120361      3.113807
  C      -4.065096     -6.735426      2.296701
  C      -5.394437     -6.604699      3.009585
  N      -5.573241     -5.221179      3.468149
  Mo     -3.858066     -4.197330      3.789080
  N      -2.924074     -4.796418      5.496483
  C      -3.090974     -6.245884      5.592943
  C      -2.646701     -6.956944      4.301653
  H      -4.153799     -6.479251      5.774681
  H      -2.538189     -6.676642      6.445792
  H      -3.125475     -7.945116      4.210121
  H      -1.561090     -7.123633      4.301010
  H      -6.172948     -6.922215      2.293233
  H      -5.434517     -7.335168      3.847643
  H      -4.107064     -6.185583      1.347797
  H      -3.832747     -7.794538      2.073962
  H      -1.180927     -4.191639      1.034549
  H      -2.599338     -5.051615      0.430337
  H      -1.032010     -5.458290      3.005532
  H      -1.427609     -6.652514      1.736180
  C       0.540032      1.828370      2.777988
  C      -0.724708      2.496844      2.240743
  C      -1.938367      2.295813      3.134751
  O      -2.284325      0.892314      3.215293
  C      -3.345109      0.480113      2.449984
  O      -4.030812      1.209762      1.746436
  N      -3.527202     -0.859469      2.639354
  C      -4.386878     -1.675756      1.798182
  C      -3.600022     -2.714839      0.989488
  C      -4.631729     -3.424517      0.045367
  C      -4.166428     -3.552092     -1.405668
  C      -3.864817     -2.179780     -2.029529
  C      -3.146836     -1.236931     -1.032961
  C      -2.522131     -2.014232      0.129762
  C     -10.542630     -0.538217     10.044896
  C     -10.282735     -1.874094      9.349689
  C      -9.165672     -1.756353      8.331240
  O      -8.987566     -3.055490      7.716480
  C      -7.906371     -3.167169      6.890317
  O      -7.099976     -2.257318      6.695382
  N      -7.872781     -4.397961      6.324022
  C      -6.749267     -4.883196      5.536499
  C      -6.935327     -4.906019      4.000696
  C      -8.023520     -5.950233      3.650356
  C      -8.593127     -5.734128      2.247815
  C      -9.432051     -4.440835      2.210170
  C      -8.924945     -3.420655      3.247501
  C      -7.411631     -3.529110      3.449449
  C      -2.829763      3.398765      9.288945
  C      -3.281683      2.076523      8.671651
  C      -2.180290      1.448670      7.839265
  O      -2.666638      0.173683      7.352937
  C      -1.754749     -0.595559      6.704732
  O      -0.583929     -0.292185      6.557246
  N      -2.412930     -1.761276      6.269879
  C      -1.569257     -2.779621      5.630305
  C      -1.748239     -4.218417      6.188664
  C      -1.971401     -4.202657      7.716734
  C      -0.673217     -3.915483      8.475939
  C       0.336419     -5.074078      8.315907
  C       0.076695     -5.878198      7.028924
  C      -0.401135     -4.973216      5.890403
  H       0.851240      2.281744      3.731262
  H       1.374282      1.928856      2.069286
  H       0.376178      0.756002      2.955231
  H      -0.966069      2.117927      1.234203
  H      -0.565172      3.582929      2.134297
  H      -2.807371      2.854289      2.763010
  H      -1.717737      2.599074      4.169095
  H      -2.741252     -1.372359      3.042246
  H      -4.977171     -1.008257      1.160578
  H      -5.071375     -2.260833      2.438079
  H      -4.873302     -4.409070      0.473623
  H      -5.579586     -2.858430      0.061295
  H      -4.930340     -4.077988     -2.000089
  H      -3.262850     -4.181353     -1.449585
  H      -3.250157     -2.320640     -2.932130
  H      -4.805647     -1.714793     -2.363883
  H      -3.854985     -0.496107     -0.631454
  H      -2.369294     -0.655007     -1.550589
  H      -1.824243     -2.760513     -0.276232
  H      -1.918476     -1.349675      0.766592
  H     -10.867822      0.228457      9.325744
  H      -9.636201     -0.165281     10.545086
  H     -11.329035     -0.636803     10.805538
  H     -11.196870     -2.224883      8.844912
  H     -10.010112     -2.642849     10.090067
  H      -8.220282     -1.446165      8.801059
  H      -9.410260     -1.020820      7.547825
  H      -8.580528     -5.054427      6.636756
  H      -6.514877     -5.907122      5.870366
  H      -5.868419     -4.264505      5.746296
  H      -7.644524     -6.970800      3.791740
  H      -8.846111     -5.837996      4.377711
  H      -9.198259     -6.597248      1.931366
  H      -7.760422     -5.660070      1.529436
  H      -9.394763     -4.003292      1.200028
  H     -10.490484     -4.673294      2.408242
  H      -9.435373     -3.575544      4.210937
  H      -9.182248     -2.398216      2.930646
  H      -7.069160     -2.717410      4.100454
  H      -6.912032     -3.384443      2.479482
  H      -3.638994      3.857169      9.873385
  H      -2.528633      4.119831      8.513745
  H      -1.969890      3.251746      9.959441
  H      -3.573190      1.366025      9.461497
  H      -4.172772      2.228664      8.042435
  H      -1.269696      1.279997      8.434078
  H      -1.906473      2.081727      6.979222
  H      -4.012251     -2.507019      5.592711
  H      -0.529198     -2.449768      5.739493
  H      -1.774635     -2.885028      4.541680
  H      -2.746705     -3.460577      7.950178
  H      -2.369851     -5.183183      8.024434
  H      -0.233771     -2.981137      8.089723
  H      -0.882312     -3.734806      9.541038
  H       0.277412     -5.750360      9.183198
  H       1.362388     -4.673516      8.303791
  H      -0.675632     -6.657217      7.226798
  H       0.990088     -6.411779      6.723072
  H      -0.499139     -5.542631      4.958744
  H       0.390632     -4.230114      5.697885
  N      -4.709252     -2.301037      4.880860
  H      -5.619000     -2.242531      5.358128
  H      -4.524559     -1.436479      4.361016
  H      -3.162608     -1.439114      5.659156
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.428116003898
  N      -3.045855     -3.651866      1.991156
  C      -2.165458     -4.628504      1.341037
  C      -1.818575     -5.764147      2.288334
  N      -2.995643     -6.114382      3.108704
  C      -4.065694     -6.740605      2.300392
  C      -5.392598     -6.617768      3.019575
  N      -5.581395     -5.233954      3.473463
  Mo     -3.872106     -4.200796      3.781287
  N      -2.911624     -4.772343      5.482808
  C      -3.077881     -6.222072      5.587855
  C      -2.635471     -6.940372      4.299934
  H      -4.140058     -6.456002      5.772909
  H      -2.523574     -6.647981      6.442182
  H      -3.108392     -7.932291      4.218767
  H      -1.548811     -7.100574      4.295146
  H      -6.170491     -6.944457      2.306682
  H      -5.424635     -7.345968      3.859998
  H      -4.118618     -6.194564      1.349696
  H      -3.826894     -7.798832      2.079870
  H      -1.210507     -4.179107      1.011827
  H      -2.632248     -5.044602      0.424248
  H      -1.038798     -5.436267      2.987607
  H      -1.431675     -6.636359      1.722670
  C       0.599036      1.718859      2.801091
  C      -0.649476      2.426163      2.275754
  C      -1.862484      2.253297      3.176394
  O      -2.243008      0.858344      3.256049
  C      -3.310859      0.473042      2.486851
  O      -3.982453      1.222185      1.789667
  N      -3.519158     -0.864222      2.662877
  C      -4.391348     -1.653595      1.809158
  C      -3.618169     -2.697900      0.994321
  C      -4.660980     -3.397292      0.055260
  C      -4.210147     -3.518493     -1.400811
  C      -3.904259     -2.144398     -2.018791
  C      -3.166567     -1.214258     -1.024660
  C      -2.540291     -2.002765      0.129657
  C     -10.595967     -0.575292     10.024426
  C     -10.326642     -1.911573      9.333553
  C      -9.202950     -1.792284      8.322588
  O      -9.016997     -3.092379      7.711794
  C      -7.932920     -3.200931      6.889425
  O      -7.130592     -2.287744      6.692990
  N      -7.887538     -4.435094      6.331115
  C      -6.760852     -4.909425      5.541724
  C      -6.944556     -4.925064      4.005010
  C      -8.030418     -5.970638      3.650106
  C      -8.595441     -5.753411      2.245856
  C      -9.435036     -4.460553      2.206403
  C      -8.936193     -3.443212      3.250312
  C      -7.423382     -3.547128      3.458638
  C      -2.808951      3.454844      9.247623
  C      -3.258160      2.120857      8.653435
  C      -2.160572      1.490699      7.817774
  O      -2.645269      0.210009      7.343678
  C      -1.729796     -0.565704      6.705966
  O      -0.551828     -0.276941      6.581804
  N      -2.384403     -1.724069      6.264397
  C      -1.555246     -2.750382      5.622463
  C      -1.738443     -4.190921      6.177225
  C      -1.964458     -4.175974      7.704979
  C      -0.668157     -3.887899      8.467246
  C       0.345191     -5.043257      8.306734
  C       0.088274     -5.848811      7.020202
  C      -0.390615     -4.946097      5.880299
  H       0.924155      2.152105      3.759033
  H       1.433715      1.806138      2.091139
  H       0.407260      0.649203      2.965790
  H      -0.907322      2.060960      1.268248
  H      -0.460710      3.508196      2.175978
  H      -2.719640      2.833868      2.811146
  H      -1.627319      2.547738      4.209881
  H      -2.745855     -1.399556      3.060960
  H      -4.961245     -0.966560      1.173770
  H      -5.093013     -2.231555      2.436545
  H      -4.901304     -4.383872      0.480050
  H      -5.606523     -2.827579      0.083708
  H      -4.983526     -4.034804     -1.991394
  H      -3.311891     -4.154396     -1.457114
  H      -3.301912     -2.284182     -2.929771
  H      -4.845176     -1.669108     -2.338003
  H      -3.861872     -0.466527     -0.613912
  H      -2.386348     -0.639832     -1.546558
  H      -1.851836     -2.751996     -0.286470
  H      -1.926216     -1.346184      0.764964
  H     -10.914844      0.190117      9.301122
  H      -9.695304     -0.200519     10.533558
  H     -11.389955     -0.674504     10.777051
  H     -11.236131     -2.266386      8.823253
  H     -10.056483     -2.677856     10.077395
  H      -8.261671     -1.478585      8.798303
  H      -9.444091     -1.058933      7.536114
  H      -8.592353     -5.095660      6.641557
  H      -6.520824     -5.933897      5.869692
  H      -5.884653     -4.286206      5.757972
  H      -7.650028     -6.990659      3.790912
  H      -8.855368     -5.860506      4.375015
  H      -9.199076     -6.616495      1.926554
  H      -7.759985     -5.678096      1.530792
  H      -9.391011     -4.019745      1.197970
  H     -10.494652     -4.694463      2.396306
  H      -9.450286     -3.604183      4.210837
  H      -9.195696     -2.420350      2.936749
  H      -7.088792     -2.736700      4.115265
  H      -6.918951     -3.395176      2.492233
  H      -3.614312      3.914052      9.836818
  H      -2.523890      4.168192      8.459393
  H      -1.939437      3.323754      9.908992
  H      -3.534880      1.419387      9.456509
  H      -4.157998      2.259216      8.033568
  H      -1.246134      1.329752      8.408531
  H      -1.895700      2.117897      6.950640
  H      -4.027558     -2.511272      5.589873
  H      -0.512261     -2.428629      5.727238
  H      -1.772084     -2.845583      4.536661
  H      -2.739846     -3.433497      7.937301
  H      -2.363445     -5.156275      8.012263
  H      -0.230382     -2.951469      8.084475
  H      -0.880237     -3.710463      9.532281
  H       0.289264     -5.719717      9.174080
  H       1.369668     -4.638927      8.294061
  H      -0.661987     -6.629886      7.217925
  H       1.003326     -6.380103      6.715252
  H      -0.488764     -5.517547      4.949882
  H       0.401003     -4.203457      5.686091
  N      -4.731040     -2.320759      4.878205
  H      -5.641518     -2.280744      5.355984
  H      -4.554337     -1.437308      4.387145
  H      -3.148999     -1.412173      5.668724
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.432981904350
  N      -3.067381     -3.640081      1.989452
  C      -2.191871     -4.615179      1.328550
  C      -1.829517     -5.747545      2.273686
  N      -2.998325     -6.106043      3.101905
  C      -4.068777     -6.744148      2.303057
  C      -5.392926     -6.628639      3.029052
  N      -5.591193     -5.244261      3.477791
  Mo     -3.887474     -4.201667      3.773254
  N      -2.899002     -4.745648      5.468135
  C      -3.064354     -6.195860      5.581485
  C      -2.624979     -6.921187      4.296369
  H      -4.125638     -6.430549      5.770836
  H      -2.507409     -6.617007      6.436508
  H      -3.091994     -7.916761      4.226131
  H      -1.537307     -7.074625      4.285886
  H      -6.170854     -6.964568      2.320289
  H      -5.416671     -7.353843      3.872357
  H      -4.132810     -6.202765      1.350195
  H      -3.823495     -7.801548      2.085613
  H      -1.242560     -4.162888      0.988013
  H      -2.668310     -5.032588      0.417279
  H      -1.048255     -5.411762      2.967677
  H      -1.438718     -6.616827      1.706337
  C       0.666673      1.583333      2.830949
  C      -0.558873      2.339588      2.320068
  C      -1.770937      2.202110      3.227978
  O      -2.195126      0.819415      3.304766
  C      -3.269985      0.467951      2.529343
  O      -3.921484      1.240282      1.837981
  N      -3.510441     -0.865499      2.690332
  C      -4.395398     -1.625208      1.823392
  C      -3.637838     -2.675181      1.000720
  C      -4.693359     -3.362325      0.067443
  C      -4.258115     -3.476392     -1.393849
  C      -3.947067     -2.100498     -2.005195
  C      -3.187403     -1.184801     -1.014026
  C      -2.560033     -1.986125      0.130961
  C     -10.653848     -0.617373     10.005371
  C     -10.374278     -1.953340      9.317932
  C      -9.242229     -1.831658      8.316670
  O      -9.047354     -3.132103      7.709111
  C      -7.959060     -3.237021      6.892271
  O      -7.162207     -2.319331      6.694070
  N      -7.902180     -4.473389      6.339855
  C      -6.773124     -4.936452      5.547462
  C      -6.955409     -4.944989      4.009794
  C      -8.033077     -5.997320      3.650127
  C      -8.593348     -5.782882      2.243573
  C      -9.440412     -4.494864      2.200727
  C      -8.956189     -3.477601      3.251227
  C      -7.443614     -3.568827      3.467235
  C      -2.788986      3.518810      9.194152
  C      -3.234377      2.172118      8.625631
  C      -2.141082      1.539044      7.786464
  O      -2.624319      0.252645      7.326335
  C      -1.705187     -0.532681      6.703099
  O      -0.520887     -0.258024      6.602137
  N      -2.357476     -1.684457      6.256496
  C      -1.541704     -2.718262      5.611978
  C      -1.728676     -4.160330      6.164058
  C      -1.956878     -4.145136      7.691584
  C      -0.662190     -3.855203      8.456091
  C       0.355037     -5.007204      8.295547
  C       0.100071     -5.815580      7.010504
  C      -0.380320     -4.916303      5.868485
  H       1.008677      1.990925      3.794256
  H       1.501761      1.652626      2.119504
  H       0.438759      0.518643      2.980927
  H      -0.836073      1.992808      1.311173
  H      -0.332682      3.415206      2.228814
  H      -2.611692      2.811046      2.870929
  H      -1.518647      2.483497      4.260903
  H      -2.752509     -1.425528      3.084057
  H      -4.943260     -0.917655      1.190974
  H      -5.115047     -2.194249      2.437776
  H      -4.933529     -4.350839      0.488257
  H      -5.635564     -2.787727      0.109415
  H      -5.041648     -3.982092     -1.980223
  H      -3.365827     -4.119362     -1.463348
  H      -3.358472     -2.238917     -2.925271
  H      -4.887677     -1.613856     -2.307812
  H      -3.867968     -0.429240     -0.593387
  H      -2.404110     -0.619089     -1.540762
  H      -1.882438     -2.738739     -0.296332
  H      -1.934323     -1.338866      0.764647
  H     -10.964665      0.147725      9.278248
  H      -9.759951     -0.241616     10.525568
  H     -11.456834     -0.717816     10.748207
  H     -11.278215     -2.311456      8.800147
  H     -10.108246     -2.718037     10.064899
  H      -8.305933     -1.515008      8.800256
  H      -9.478383     -1.099831      7.527336
  H      -8.605285     -5.137754      6.645790
  H      -6.527404     -5.961434      5.869452
  H      -5.901474     -4.309085      5.770541
  H      -7.645718     -7.014818      3.791152
  H      -8.861202     -5.893249      4.372154
  H      -9.190516     -6.649347      1.921391
  H      -7.754834     -5.702393      1.532625
  H      -9.390758     -4.050879      1.193969
  H     -10.500129     -4.735548      2.381379
  H      -9.473741     -3.647154      4.208469
  H      -9.223104     -2.455796      2.940520
  H      -7.122040     -2.757898      4.129213
  H      -6.934408     -3.407405      2.504926
  H      -3.590077      3.978970      9.788440
  H      -2.521921      4.223210      8.391748
  H      -1.909022      3.405472      9.844960
  H      -3.494642      1.480977      9.443004
  H      -4.143678      2.294884      8.016345
  H      -1.222367      1.386807      8.372583
  H      -1.886119      2.159875      6.911709
  H      -4.043282     -2.513187      5.590640
  H      -0.496291     -2.403312      5.711399
  H      -1.769949     -2.803680      4.529124
  H      -2.732501     -3.402444      7.922849
  H      -2.355941     -5.125239      7.999082
  H      -0.226639     -2.916783      8.075908
  H      -0.876867     -3.680294      9.521009
  H       0.303028     -5.682851      9.163752
  H       1.377908     -4.598898      8.281028
  H      -0.648079     -6.598402      7.209372
  H       1.016524     -6.345064      6.706532
  H      -0.479225     -5.490665      4.939810
  H       0.411195     -4.174451      5.671407
  N      -4.752677     -2.337810      4.879502
  H      -5.661380     -2.316147      5.362111
  H      -4.589571     -1.436987      4.415181
  H      -3.138174     -1.382241      5.678331
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.437128467396
  N      -3.088016     -3.629606      1.987122
  C      -2.216873     -4.603441      1.316059
  C      -1.838836     -5.732169      2.259221
  N      -2.999435     -6.099996      3.095151
  C      -4.068810     -6.751768      2.305606
  C      -5.391123     -6.643928      3.036924
  N      -5.600006     -5.258637      3.480281
  Mo     -3.902574     -4.204952      3.764136
  N      -2.886322     -4.719412      5.453011
  C      -3.048772     -6.170313      5.575427
  C      -2.611872     -6.902989      4.293481
  H      -4.108846     -6.406869      5.769406
  H      -2.488354     -6.585491      6.431128
  H      -3.072147     -7.902478      4.234800
  H      -1.523189     -7.048712      4.276966
  H      -6.167736     -6.989862      2.331779
  H      -5.406522     -7.365731      3.883319
  H      -4.143219     -6.216191      1.349979
  H      -3.815723     -7.808208      2.092550
  H      -1.273426     -4.147996      0.964407
  H      -2.702699     -5.022662      0.410570
  H      -1.056876     -5.387720      2.948299
  H      -1.443364     -6.598319      1.690494
  C       0.731884      1.424346      2.865289
  C      -0.462858      2.237151      2.368547
  C      -1.675100      2.140539      3.281468
  O      -2.148994      0.773887      3.353492
  C      -3.228219      0.459540      2.568211
  O      -3.855106      1.256330      1.881585
  N      -3.504385     -0.868254      2.715154
  C      -4.400256     -1.599131      1.835587
  C      -3.657479     -2.654987      1.005870
  C      -4.724537     -3.331258      0.078452
  C      -4.303070     -3.438752     -1.387298
  C      -3.987680     -2.061337     -1.992839
  C      -3.207573     -1.158664     -1.005316
  C      -2.579905     -1.971313      0.131668
  C     -10.700614     -0.679768     10.008146
  C     -10.415890     -2.011295      9.314219
  C      -9.274627     -1.884154      8.324240
  O      -9.075564     -3.180956      7.710061
  C      -7.983406     -3.280170      6.898055
  O      -7.186833     -2.360402      6.707904
  N      -7.917043     -4.516277      6.346134
  C      -6.785920     -4.967920      5.550336
  C      -6.965454     -4.963484      4.012055
  C      -8.045765     -6.009898      3.642641
  C      -8.597235     -5.786077      2.234079
  C      -9.437730     -4.493457      2.192496
  C      -8.959434     -3.486625      3.255468
  C      -7.448462     -3.581027      3.481403
  C      -2.787894      3.589326      9.124490
  C      -3.226033      2.228886      8.583172
  C      -2.134407      1.592005      7.744633
  O      -2.614288      0.299509      7.299262
  C      -1.689548     -0.497205      6.696319
  O      -0.499999     -0.235128      6.619968
  N      -2.338511     -1.644322      6.245586
  C      -1.532324     -2.683822      5.599844
  C      -1.720512     -4.127165      6.150660
  C      -1.952180     -4.110261      7.677747
  C      -0.660486     -3.814652      8.445338
  C       0.363302     -4.961194      8.287099
  C       0.112964     -5.774672      7.004501
  C      -0.369706     -4.881402      5.858684
  H       1.090296      1.800980      3.835257
  H       1.568614      1.472096      2.154019
  H       0.461210      0.367325      2.997919
  H      -0.758796      1.913163      1.357356
  H      -0.192540      3.303413      2.287860
  H      -2.494571      2.781895      2.931730
  H      -1.406859      2.405951      4.314574
  H      -2.763998     -1.452413      3.107464
  H      -4.926134     -0.873183      1.205030
  H      -5.137781     -2.157824      2.437489
  H      -4.964447     -4.321498      0.495791
  H      -5.663554     -2.752297      0.132487
  H      -5.095230     -3.935304     -1.969870
  H      -3.415877     -4.087400     -1.468144
  H      -3.412198     -2.198352     -2.921338
  H      -4.927969     -1.564811     -2.280162
  H      -3.873955     -0.395234     -0.576662
  H      -2.421209     -0.601965     -1.537024
  H      -1.912161     -2.726817     -0.305513
  H      -1.944002     -1.332472      0.763943
  H     -10.999803      0.091804      9.282986
  H      -9.812434     -0.310633     10.542665
  H     -11.513326     -0.783724     10.739819
  H     -11.315352     -2.365071      8.785769
  H     -10.157595     -2.781218     10.058536
  H      -8.342401     -1.571895      8.818487
  H      -9.502574     -1.146966      7.537548
  H      -8.619424     -5.184400      6.645305
  H      -6.536297     -5.994656      5.863552
  H      -5.918342     -4.338223      5.782231
  H      -7.663335     -7.029460      3.780766
  H      -8.876810     -5.905199      4.361187
  H      -9.196674     -6.648085      1.904321
  H      -7.754022     -5.706090      1.528654
  H      -9.375632     -4.041910      1.189814
  H     -10.500396     -4.730225      2.360498
  H      -9.483502     -3.664661      4.207705
  H      -9.223304     -2.461667      2.952678
  H      -7.133008     -2.777321      4.155446
  H      -6.930704     -3.408670      2.525571
  H      -3.586649      4.050826      9.720898
  H      -2.537784      4.283102      8.307533
  H      -1.899215      3.495865      9.766603
  H      -3.471523      1.549686      9.414992
  H      -4.142737      2.333849      7.981619
  H      -1.212638      1.450146      8.328310
  H      -1.887590      2.205428      6.862218
  H      -4.063527     -2.516565      5.591695
  H      -0.485574     -2.372430      5.694450
  H      -1.769620     -2.761495      4.519332
  H      -2.729919     -3.368831      7.906351
  H      -2.349478     -5.090713      7.986183
  H      -0.228939     -2.873692      8.067126
  H      -0.879138     -3.641535      9.509732
  H       0.316072     -5.634873      9.157090
  H       1.383665     -4.546736      8.270855
  H      -0.631758     -6.560321      7.205058
  H       1.032058     -6.301093      6.703102
  H      -0.467423     -5.459965      4.932412
  H       0.420370     -4.138944      5.658473
  N      -4.777235     -2.356683      4.879702
  H      -5.683524     -2.352856      5.368234
  H      -4.631799     -1.441515      4.437406
  H      -3.135742     -1.352195      5.685623
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.440675610487
  N      -3.109731     -3.610674      1.990167
  C      -2.245920     -4.583933      1.306088
  C      -1.852712     -5.711498      2.244041
  N      -3.004243     -6.089008      3.088648
  C      -4.073640     -6.752722      2.309055
  C      -5.392486     -6.652292      3.048103
  N      -5.609681     -5.266872      3.486865
  Mo     -3.917277     -4.202454      3.760577
  N      -2.871280     -4.693552      5.439992
  C      -3.032498     -6.144883      5.569098
  C      -2.601252     -6.882671      4.288253
  H      -4.091351     -6.382150      5.769276
  H      -2.467411     -6.556397      6.423502
  H      -3.056264     -7.885134      4.239761
  H      -1.511841     -7.021980      4.263218
  H      -6.170212     -7.006627      2.348006
  H      -5.398689     -7.371012      3.897306
  H      -4.159419     -6.221972      1.351417
  H      -3.813773     -7.808038      2.098840
  H      -1.308084     -4.126564      0.942865
  H      -2.743430     -5.002350      0.406630
  H      -1.068695     -5.361134      2.927977
  H      -1.454896     -6.573843      1.671367
  C       0.792218      1.286264      2.882214
  C      -0.373955      2.149276      2.402425
  C      -1.581570      2.092638      3.325121
  O      -2.102105      0.743424      3.398800
  C      -3.186353      0.462313      2.607540
  O      -3.788900      1.280193      1.923844
  N      -3.496928     -0.858729      2.745010
  C      -4.404638     -1.562628      1.856659
  C      -3.679592     -2.625568      1.018153
  C      -4.760359     -3.290758      0.099222
  C      -4.355131     -3.393291     -1.371360
  C      -4.036057     -2.015343     -1.973155
  C      -3.233143     -1.125122     -0.992402
  C      -2.603885     -1.948148      0.136700
  C     -10.773790     -0.714741      9.970785
  C     -10.476106     -2.048005      9.285693
  C      -9.319572     -1.922264      8.313533
  O      -9.108921     -3.220697      7.706567
  C      -8.007867     -3.318405      6.906762
  O      -7.217156     -2.393699      6.715525
  N      -7.930807     -4.555731      6.359011
  C      -6.797920     -4.997307      5.560358
  C      -6.976034     -4.984553      4.021088
  C      -8.042147     -6.041901      3.644192
  C      -8.584816     -5.823223      2.231454
  C      -9.438598     -4.539351      2.183332
  C      -8.984334     -3.531583      3.255334
  C      -7.474366     -3.605608      3.494674
  C      -2.760154      3.649294      9.073609
  C      -3.196399      2.280796      8.551109
  C      -2.104427      1.634703      7.720088
  O      -2.586789      0.341542      7.281290
  C      -1.659377     -0.469550      6.699226
  O      -0.464744     -0.223311      6.646993
  N      -2.309926     -1.609361      6.243153
  C      -1.516352     -2.653276      5.591312
  C      -1.707333     -4.098615      6.137816
  C      -1.939293     -4.083231      7.664940
  C      -0.648386     -3.786964      8.433697
  C       0.378770     -4.930224      8.272719
  C       0.127867     -5.745299      6.991377
  C      -0.356937     -4.854318      5.844585
  H       1.167941      1.634465      3.856291
  H       1.627220      1.313849      2.167870
  H       0.483648      0.238034      3.001226
  H      -0.690496      1.845423      1.391172
  H      -0.063068      3.204889      2.327822
  H      -2.381094      2.763292      2.984023
  H      -1.295139      2.345025      4.356510
  H      -2.772424     -1.464282      3.134906
  H      -4.910051     -0.820427      1.227934
  H      -5.158835     -2.108598      2.448708
  H      -5.000149     -4.282260      0.514141
  H      -5.695417     -2.706701      0.166310
  H      -5.156759     -3.881123     -1.948278
  H      -3.473286     -4.047571     -1.464127
  H      -3.475799     -2.152091     -2.910939
  H      -4.976117     -1.509136     -2.244074
  H      -3.883849     -0.352643     -0.556354
  H      -2.444674     -0.579174     -1.532008
  H      -1.947226     -2.707149     -0.310747
  H      -1.956704     -1.317603      0.765940
  H     -11.058412      0.055255      9.238111
  H      -9.896048     -0.344610     10.521593
  H     -11.600597     -0.816795     10.686748
  H     -11.366523     -2.404826      8.744120
  H     -10.228791     -2.815176     10.036555
  H      -8.395603     -1.607243      8.821455
  H      -9.535974     -1.187821      7.521099
  H      -8.634989     -5.225918      6.649012
  H      -6.544440     -6.024913      5.867550
  H      -5.934013     -4.365205      5.800511
  H      -7.648457     -7.057316      3.783755
  H      -8.878719     -5.946952      4.357506
  H      -9.172278     -6.691376      1.896429
  H      -7.736266     -5.733887      1.533483
  H      -9.368285     -4.083459      1.183176
  H     -10.500801     -4.787580      2.337034
  H      -9.514268     -3.721865      4.202048
  H      -9.260016     -2.508879      2.955420
  H      -7.179015     -2.801904      4.176726
  H      -6.949190     -3.419183      2.545692
  H      -3.558100      4.116087      9.666982
  H      -2.515068      4.333141      8.246833
  H      -1.868974      3.566688      9.713764
  H      -3.439909      1.612558      9.392350
  H      -4.113812      2.376972      7.949108
  H      -1.184680      1.494825      8.307210
  H      -1.854569      2.241989      6.834333
  H      -4.076203     -2.518411      5.606059
  H      -0.467763     -2.347177      5.680421
  H      -1.763156     -2.720546      4.512815
  H      -2.717052     -3.341921      7.894300
  H      -2.336498     -5.063948      7.972488
  H      -0.219232     -2.843586      8.059066
  H      -0.868435     -3.617868      9.498450
  H       0.336706     -5.603737      9.143089
  H       1.397629     -4.512233      8.253190
  H      -0.615463     -6.531811      7.193694
  H       1.047299     -6.270957      6.689567
  H      -0.457678     -5.435012      4.919765
  H       0.433447     -4.113281      5.640744
  N      -4.793744     -2.369284      4.895123
  H      -5.695337     -2.381347      5.392566
  H      -4.666421     -1.441848      4.472741
  H      -3.124292     -1.323249      5.706214
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.443751564010
  N      -3.126994     -3.602224      1.993077
  C      -2.269370     -4.576041      1.299108
  C      -1.861181     -5.700481      2.234155
  N      -3.004288     -6.087366      3.086756
  C      -4.071631     -6.765048      2.316510
  C      -5.388779     -6.671563      3.060186
  N      -5.615221     -5.285233      3.493106
  Mo     -3.929026     -4.208571      3.756990
  N      -2.856727     -4.672978      5.429224
  C      -3.015283     -6.124716      5.567118
  C      -2.587165     -6.869480      4.289350
  H      -4.073034     -6.363235      5.772263
  H      -2.446678     -6.530731      6.421753
  H      -3.036238     -7.875102      4.251742
  H      -1.497086     -7.001904      4.257655
  H      -6.164980     -7.035385      2.363814
  H      -5.386871     -7.386493      3.912643
  H      -4.167068     -6.240860      1.355928
  H      -3.803563     -7.819229      2.111167
  H      -1.337134     -4.117198      0.924101
  H      -2.777737     -4.995957      0.406553
  H      -1.076137     -5.342667      2.913188
  H      -1.459916     -6.559657      1.659254
  C       0.836101      1.162662      2.887253
  C      -0.303318      2.065092      2.415958
  C      -1.507484      2.047438      3.345067
  O      -2.067863      0.715204      3.427639
  C      -3.152850      0.457565      2.628980
  O      -3.732642      1.289524      1.942608
  N      -3.493788     -0.855895      2.765163
  C      -4.409467     -1.539933      1.870815
  C      -3.698741     -2.610374      1.027486
  C      -4.790038     -3.268551      0.116399
  C      -4.397329     -3.368280     -1.357742
  C      -4.077016     -1.990289     -1.958131
  C      -3.256021     -1.108236     -0.984676
  C      -2.625465     -1.937207      0.139680
  C     -10.822184     -0.777415      9.971204
  C     -10.523643     -2.104892      9.275345
  C      -9.349829     -1.977125      8.324518
  O      -9.139609     -3.269617      7.704710
  C      -8.030935     -3.363662      6.915306
  O      -7.231148     -2.442170      6.746865
  N      -7.947573     -4.598740      6.363472
  C      -6.811914     -5.031809      5.564107
  C      -6.982934     -5.000546      4.024308
  C      -8.059705     -6.040312      3.629307
  C      -8.583736     -5.801449      2.212705
  C      -9.418234     -4.504570      2.166097
  C      -8.967602     -3.516358      3.257443
  C      -7.461733     -3.608138      3.515361
  C      -2.757586      3.703832      9.021708
  C      -3.191444      2.330650      8.509550
  C      -2.091407      1.671776      7.699611
  O      -2.576160      0.380833      7.259222
  C      -1.643657     -0.445094      6.704223
  O      -0.444855     -0.213720      6.681012
  N      -2.292920     -1.578754      6.240531
  C      -1.506196     -2.624736      5.585730
  C      -1.697216     -4.071819      6.128978
  C      -1.932344     -4.056895      7.655803
  C      -0.644726     -3.755121      8.428012
  C       0.389765     -4.891931      8.267437
  C       0.143463     -5.710663      6.987695
  C      -0.344084     -4.824615      5.838167
  H       1.222805      1.489947      3.864312
  H       1.671001      1.171221      2.172333
  H       0.496101      0.123251      2.997625
  H      -0.634963      1.774306      1.405662
  H       0.042318      3.109862      2.341714
  H      -2.288278      2.740836      3.005893
  H      -1.208001      2.294619      4.373920
  H      -2.784863     -1.477185      3.158913
  H      -4.896892     -0.786875      1.240500
  H      -5.178672     -2.071826      2.455462
  H      -5.028924     -4.260844      0.530207
  H      -5.722260     -2.681058      0.193149
  H      -5.205505     -3.850921     -1.929829
  H      -3.518779     -4.025713     -1.458886
  H      -3.529741     -2.127078     -2.903553
  H      -5.017416     -1.477777     -2.215946
  H      -3.894233     -0.327553     -0.545122
  H      -2.465951     -0.572170     -1.531795
  H      -1.976336     -2.698287     -0.314749
  H      -1.970921     -1.311546      0.766222
  H     -11.084273      0.004555      9.242779
  H      -9.952287     -0.422938     10.544277
  H     -11.664327     -0.880207     10.668937
  H     -11.407506     -2.447712      8.714323
  H     -10.295842     -2.883028     10.021077
  H      -8.431936     -1.676106      8.851618
  H      -9.546726     -1.231184      7.537773
  H      -8.655310     -5.270278      6.641333
  H      -6.559248     -6.062594      5.861105
  H      -5.950467     -4.401063      5.816526
  H      -7.681927     -7.062043      3.764504
  H      -8.901871     -5.938926      4.335165
  H      -9.179435     -6.658132      1.863079
  H      -7.725710     -5.717613      1.525716
  H      -9.324300     -4.037650      1.172999
  H     -10.486402     -4.738779      2.298933
  H      -9.511289     -3.714502      4.194834
  H      -9.229672     -2.486882      2.968639
  H      -7.169372     -2.819208      4.216513
  H      -6.920549     -3.409811      2.577774
  H      -3.560472      4.178589      9.601962
  H      -2.502987      4.378014      8.189910
  H      -1.873065      3.626527      9.671695
  H      -3.448395      1.673022      9.355170
  H      -4.100020      2.423404      7.893733
  H      -1.181479      1.528888      8.301108
  H      -1.824292      2.273407      6.815146
  H      -4.095043     -2.525651      5.617460
  H      -0.456942     -2.320766      5.672938
  H      -1.757088     -2.683768      4.507980
  H      -2.712927     -3.317911      7.883386
  H      -2.326998     -5.038694      7.962916
  H      -0.220223     -2.808373      8.056905
  H      -0.868733     -3.589754      9.492534
  H       0.353307     -5.564545      9.138756
  H       1.405785     -4.467193      8.246237
  H      -0.596454     -6.500075      7.191177
  H       1.065450     -6.233042      6.687914
  H      -0.443962     -5.408277      4.915095
  H       0.444453     -4.082348      5.631827
  N      -4.813056     -2.387624      4.903546
  H      -5.712879     -2.412753      5.404933
  H      -4.702199     -1.452223      4.494042
  H      -3.123009     -1.299022      5.724398
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.446442376885
  N      -3.151012     -3.583726      2.000811
  C      -2.302471     -4.556210      1.291425
  C      -1.875655     -5.679626      2.218910
  N      -3.006607     -6.078229      3.083042
  C      -4.073709     -6.769584      2.325294
  C      -5.385474     -6.684952      3.079742
  N      -5.620533     -5.298849      3.507641
  Mo     -3.940605     -4.208251      3.760144
  N      -2.836474     -4.652010      5.418978
  C      -2.991287     -6.104258      5.562388
  C      -2.570283     -6.851832      4.284334
  H      -4.047060     -6.345109      5.775767
  H      -2.415946     -6.506827      6.414098
  H      -3.012686     -7.860709      4.256176
  H      -1.479610     -6.976316      4.241604
  H      -6.163716     -7.058625      2.390823
  H      -5.370877     -7.396143      3.935297
  H      -4.183341     -6.251057      1.363012
  H      -3.797230     -7.822002      2.122322
  H      -1.377446     -4.095172      0.901924
  H      -2.825316     -4.975602      0.407195
  H      -1.086853     -5.316320      2.890760
  H      -1.473409     -6.534070      1.637761
  C       0.876420      1.039037      2.893086
  C      -0.234233      1.979601      2.428126
  C      -1.430992      2.007296      3.366552
  O      -2.033874      0.695265      3.464731
  C      -3.121927      0.461402      2.662394
  O      -3.676334      1.305217      1.969551
  N      -3.494416     -0.843179      2.799548
  C      -4.420482     -1.506217      1.901220
  C      -3.727637     -2.581819      1.047380
  C      -4.832947     -3.228050      0.145293
  C      -4.456828     -3.321084     -1.333646
  C      -4.134948     -1.941696     -1.929378
  C      -3.292070     -1.071999     -0.963155
  C      -2.658751     -1.910652      0.152487
  C     -10.916675     -0.792842      9.894338
  C     -10.600398     -2.126188      9.217821
  C      -9.401215     -2.006808      8.298211
  O      -9.175831     -3.303963      7.693659
  C      -8.052281     -3.401265      6.926016
  O      -7.256651     -2.476043      6.757521
  N      -7.958774     -4.638291      6.380323
  C      -6.820816     -5.064595      5.580952
  C      -6.988912     -5.024638      4.040702
  C      -8.054811     -6.070893      3.636095
  C      -8.563220     -5.835113      2.213230
  C      -9.405668     -4.543663      2.156256
  C      -8.981238     -3.557044      3.258974
  C      -7.478260     -3.633316      3.537083
  C      -2.716158      3.747608      8.993831
  C      -3.155052      2.374932      8.484779
  C      -2.050156      1.700937      7.694119
  O      -2.543700      0.416682      7.246078
  C      -1.610779     -0.425611      6.714614
  O      -0.408246     -0.211546      6.715948
  N      -2.263015     -1.550786      6.243268
  C      -1.487306     -2.597773      5.579967
  C      -1.677518     -4.047943      6.116638
  C      -1.908179     -4.037964      7.644413
  C      -0.619597     -3.734900      8.414527
  C       0.419733     -4.866248      8.245476
  C       0.170065     -5.684532      6.966235
  C      -0.324491     -4.799272      5.819077
  H       1.275884      1.349880      3.870389
  H       1.709175      1.023362      2.175795
  H       0.503596      0.010651      3.000992
  H      -0.583387      1.698331      1.421008
  H       0.147486      3.011332      2.348575
  H      -2.191257      2.723800      3.028631
  H      -1.115351      2.252018      4.391076
  H      -2.800540     -1.480011      3.195022
  H      -4.893624     -0.741900      1.273434
  H      -5.201685     -2.024188      2.481525
  H      -5.072193     -4.221750      0.555439
  H      -5.760769     -2.635539      0.235935
  H      -5.273686     -3.795633     -1.900113
  H      -3.582953     -3.982596     -1.447671
  H      -3.603793     -2.076220     -2.884302
  H      -5.075443     -1.420805     -2.169667
  H      -3.915417     -0.283291     -0.516878
  H      -2.500922     -0.545707     -1.518125
  H      -2.018491     -2.672817     -0.312317
  H      -1.995212     -1.292225      0.776727
  H     -11.155195     -0.015926      9.152482
  H     -10.063546     -0.435557     10.490390
  H     -11.779483     -0.888668     10.567370
  H     -11.468939     -2.472854      8.635619
  H     -10.394175     -2.898404      9.975898
  H      -8.497391     -1.702522      8.847324
  H      -9.576072     -1.266578      7.500937
  H      -8.672883     -5.308806      6.643904
  H      -6.566741     -6.096445      5.872977
  H      -5.962172     -4.433147      5.842104
  H      -7.671342     -7.090211      3.775080
  H      -8.904759     -5.974824      4.333243
  H      -9.148303     -6.695709      1.855515
  H      -7.696519     -5.744393      1.537959
  H      -9.296304     -4.072007      1.166982
  H     -10.474600     -4.784967      2.268569
  H      -9.535624     -3.766456      4.187769
  H      -9.250940     -2.528882      2.972431
  H      -7.206424     -2.847433      4.249245
  H      -6.925797     -3.420436      2.609365
  H      -3.521841      4.232158      9.562010
  H      -2.446772      4.414595      8.160916
  H      -1.839844      3.667331      9.654521
  H      -3.430752      1.725517      9.330852
  H      -4.053056      2.472164      7.854275
  H      -1.151439      1.547334      8.309717
  H      -1.761428      2.299418      6.814179
  H      -4.103024     -2.530375      5.641998
  H      -0.436741     -2.297468      5.662995
  H      -1.744556     -2.645740      4.503866
  H      -2.689652     -3.301241      7.876495
  H      -2.299872     -5.021336      7.949953
  H      -0.200240     -2.784266      8.047827
  H      -0.841925     -3.576410      9.480458
  H       0.392561     -5.540479      9.115886
  H       1.433356     -4.436162      8.218465
  H      -0.566899     -6.476036      7.172376
  H       1.092113     -6.204477      6.662350
  H      -0.429579     -5.383206      4.896642
  H       0.462418     -4.056633      5.608124
  N      -4.822815     -2.399936      4.928097
  H      -5.718805     -2.436455      5.435867
  H      -4.727534     -1.458273      4.528945
  H      -3.109478     -1.274570      5.754031
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.448753309429
  N      -3.171298     -3.572699      2.007373
  C      -2.332328     -4.546162      1.285892
  C      -1.888725     -5.666730      2.208570
  N      -3.008508     -6.074532      3.083507
  C      -4.074262     -6.781087      2.338405
  C      -5.381869     -6.701956      3.101065
  N      -5.624875     -5.314600      3.519025
  Mo     -3.951326     -4.211057      3.762510
  N      -2.821264     -4.632957      5.410849
  C      -2.972176     -6.085424      5.561506
  C      -2.555341     -6.837633      4.285283
  H      -4.026273     -6.328675      5.781347
  H      -2.392058     -6.483154      6.412209
  H      -2.990777     -7.849750      4.267012
  H      -1.464139     -6.954218      4.234105
  H      -6.160893     -7.087248      2.419602
  H      -5.356447     -7.406482      3.961958
  H      -4.196084     -6.271471      1.372742
  H      -3.789513     -7.832400      2.141506
  H      -1.413871     -4.084970      0.881697
  H      -2.869066     -4.966658      0.410626
  H      -1.096547     -5.297341      2.873215
  H      -1.485590     -6.517864      1.623243
  C       0.910155      0.940284      2.887837
  C      -0.177948      1.912046      2.433876
  C      -1.365240      1.971243      3.382694
  O      -2.000227      0.675450      3.490298
  C      -3.087811      0.460626      2.681544
  O      -3.623845      1.315132      1.987405
  N      -3.490257     -0.834522      2.823373
  C      -4.426416     -1.479912      1.923324
  C      -3.751677     -2.563376      1.063151
  C      -4.871398     -3.198962      0.172269
  C      -4.510618     -3.293048     -1.310385
  C      -4.185628     -1.915216     -1.907571
  C      -3.321004     -1.054579     -0.952130
  C      -2.686454     -1.898533      0.158630
  C     -10.978163     -0.831426      9.869998
  C     -10.662428     -2.159407      9.182760
  C      -9.435378     -2.045188      8.300165
  O      -9.212760     -3.336155      7.681568
  C      -8.076743     -3.434659      6.932652
  O      -7.264880     -2.517981      6.797563
  N      -7.979308     -4.669525      6.382842
  C      -6.836990     -5.092693      5.587935
  C      -6.994818     -5.041758      4.046823
  C      -8.058378     -6.083176      3.625878
  C      -8.543034     -5.841847      2.195511
  C      -9.379487     -4.546766      2.127336
  C      -8.975549     -3.568015      3.244273
  C      -7.477878     -3.645578      3.548451
  C      -2.688785      3.789279      8.965644
  C      -3.132663      2.419140      8.454310
  C      -2.020142      1.728979      7.688470
  O      -2.522316      0.452949      7.228138
  C      -1.588644     -0.407195      6.725346
  O      -0.383016     -0.211371      6.755302
  N      -2.242457     -1.524110      6.244558
  C      -1.474337     -2.572324      5.576811
  C      -1.664514     -4.024735      6.108312
  C      -1.894222     -4.017143      7.636433
  C      -0.606595     -3.711396      8.407114
  C       0.438373     -4.837100      8.233529
  C       0.188916     -5.656717      6.955227
  C      -0.310297     -4.773848      5.808289
  H       1.319739      1.233498      3.866379
  H       1.740151      0.909547      2.167832
  H       0.512146     -0.079227      2.989123
  H      -0.542940      1.642989      1.429042
  H       0.231580      2.933003      2.353572
  H      -2.110031      2.706377      3.050226
  H      -1.034336      2.210291      4.403690
  H      -2.811255     -1.484495      3.222972
  H      -4.885042     -0.706653      1.295722
  H      -5.219672     -1.980979      2.501683
  H      -5.114797     -4.191054      0.583561
  H      -5.792940     -2.598285      0.272754
  H      -5.335986     -3.761461     -1.869557
  H      -3.642029     -3.959907     -1.433247
  H      -3.670387     -2.051903     -2.870886
  H      -5.125304     -1.386126     -2.132807
  H      -3.929040     -0.255670     -0.503083
  H      -2.528078     -0.541020     -1.516431
  H      -2.055535     -2.664271     -0.312765
  H      -2.013457     -1.285411      0.777990
  H     -11.181449     -0.039409      9.133576
  H     -10.138287     -0.497168     10.497387
  H     -11.862646     -0.923403     10.514848
  H     -11.518683     -2.483564      8.570187
  H     -10.490985     -2.945922      9.934805
  H      -8.543159     -1.763514      8.879538
  H      -9.575622     -1.290156      7.509993
  H      -8.702685     -5.337128      6.627789
  H      -6.586145     -6.126596      5.875441
  H      -5.980102     -4.463477      5.860843
  H      -7.680223     -7.104221      3.768094
  H      -8.918005     -5.985863      4.310785
  H      -9.124645     -6.699462      1.825333
  H      -7.664196     -5.751315      1.536073
  H      -9.245662     -4.069718      1.143652
  H     -10.451721     -4.783883      2.214162
  H      -9.546760     -3.783913      4.161474
  H      -9.240547     -2.537925      2.960168
  H      -7.219741     -2.866598      4.272985
  H      -6.909341     -3.423941      2.632519
  H      -3.499404      4.284394      9.517482
  H      -2.397715      4.449906      8.134986
  H      -1.825328      3.702868      9.642336
  H      -3.433565      1.777254      9.297521
  H      -4.015972      2.523433      7.804411
  H      -1.137164      1.561918      8.323086
  H      -1.703197      2.324580      6.816100
  H      -4.116649     -2.534630      5.661463
  H      -0.422978     -2.275034      5.660056
  H      -1.732143     -2.611397      4.501106
  H      -2.677340     -3.282459      7.869830
  H      -2.283561     -5.001590      7.941205
  H      -0.191788     -2.757232      8.044675
  H      -0.829784     -3.558596      9.473704
  H       0.418694     -5.511819      9.103764
  H       1.449408     -4.401239      8.202643
  H      -0.545215     -6.450388      7.163112
  H       1.112038     -6.174079      6.650136
  H      -0.417737     -5.359022      4.886858
  H       0.474916     -4.030406      5.594087
  N      -4.834247     -2.411783      4.943576
  H      -5.730271     -2.455788      5.451041
  H      -4.749200     -1.467258      4.548693
  H      -3.103252     -1.251019      5.779176
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.450689880132
  N      -3.196951     -3.559565      2.018540
  C      -2.368218     -4.529009      1.278007
  C      -1.898776     -5.647424      2.190260
  N      -3.000806     -6.071020      3.080761
  C      -4.065941     -6.794584      2.351567
  C      -5.365773     -6.727459      3.129133
  N      -5.619784     -5.340551      3.541805
  Mo     -3.955641     -4.219027      3.772160
  N      -2.792133     -4.620912      5.403201
  C      -2.931702     -6.074768      5.557039
  C      -2.521833     -6.825536      4.278108
  H      -3.981762     -6.326135      5.787908
  H      -2.340989     -6.467644      6.402646
  H      -2.945652     -7.842684      4.268243
  H      -1.430094     -6.929320      4.212946
  H      -6.146811     -7.126082      2.458248
  H      -5.322342     -7.427111      3.993347
  H      -4.206530     -6.291876      1.384731
  H      -3.769817     -7.842987      2.156292
  H      -1.460409     -4.063736      0.855188
  H      -2.921909     -4.950547      0.413938
  H      -1.101052     -5.270881      2.844234
  H      -1.494764     -6.492053      1.596157
  C       0.925187      0.821042      2.882710
  C      -0.136279      1.828015      2.442693
  C      -1.307433      1.925893      3.408126
  O      -1.979147      0.650458      3.531489
  C      -3.072471      0.457723      2.724854
  O      -3.583243      1.318671      2.019750
  N      -3.499835     -0.829442      2.866790
  C      -4.445984     -1.456742      1.965132
  C      -3.789873     -2.541419      1.090742
  C      -4.926622     -3.166654      0.215102
  C      -4.589544     -3.254377     -1.273489
  C      -4.270817     -1.874069     -1.867862
  C      -3.382318     -1.023311     -0.925020
  C      -2.736665     -1.874413      0.173533
  C     -11.084539     -0.821794      9.735004
  C     -10.747666     -2.161377      9.081101
  C      -9.485705     -2.065828      8.247021
  O      -9.245041     -3.366702      7.656787
  C      -8.089305     -3.475692      6.939911
  O      -7.283391     -2.554935      6.796571
  N      -7.982864     -4.714735      6.401519
  C      -6.837847     -5.135012      5.609898
  C      -6.990013     -5.069536      4.069416
  C      -8.058909     -6.098810      3.633212
  C      -8.522805     -5.844710      2.198101
  C      -9.346143     -4.541169      2.126529
  C      -8.955338     -3.577089      3.260631
  C      -7.462733     -3.664080      3.586111
  C      -2.650627      3.817141      8.956560
  C      -3.101435      2.452167      8.437775
  C      -1.983035      1.747008      7.694759
  O      -2.494626      0.480791      7.219011
  C      -1.561756     -0.394210      6.739935
  O      -0.354129     -0.213487      6.792581
  N      -2.215998     -1.503892      6.250232
  C      -1.454276     -2.548984      5.573008
  C      -1.636372     -4.005765      6.096385
  C      -1.857317     -4.005836      7.626046
  C      -0.568063     -3.694012      8.391598
  C       0.486431     -4.808939      8.204968
  C       0.234170     -5.627488      6.926657
  C      -0.279327     -4.745991      5.785012
  H       1.350952      1.096827      3.859406
  H       1.748091      0.768478      2.155867
  H       0.496362     -0.186105      2.982106
  H      -0.523404      1.571160      1.442979
  H       0.305403      2.835042      2.356869
  H      -2.034545      2.682155      3.083866
  H      -0.955293      2.158724      4.423558
  H      -2.829872     -1.491997      3.260887
  H      -4.896956     -0.673563      1.344244
  H      -5.245625     -1.946356      2.543766
  H      -5.168927     -4.159291      0.625445
  H      -5.843123     -2.561347      0.332899
  H      -5.424752     -3.717591     -1.822284
  H      -3.724522     -3.922459     -1.413400
  H      -3.777338     -2.006092     -2.843154
  H      -5.212914     -1.339654     -2.069197
  H      -3.975399     -0.218606     -0.466395
  H      -2.593049     -0.517003     -1.500861
  H      -2.114436     -2.639004     -0.310687
  H      -2.053422     -1.266342      0.786671
  H     -11.253111     -0.039662      8.979478
  H     -10.269704     -0.482179     10.391875
  H     -11.995388     -0.900179     10.343974
  H     -11.580035     -2.490942      8.439172
  H     -10.611303     -2.937073      9.851367
  H      -8.615879     -1.779398      8.857423
  H      -9.590349     -1.321910      7.441041
  H      -8.718122     -5.376722      6.625504
  H      -6.589411     -6.171419      5.890536
  H      -5.982481     -4.508091      5.892793
  H      -7.692688     -7.124128      3.775027
  H      -8.925531     -5.996301      4.308508
  H      -9.106490     -6.694791      1.814222
  H      -7.633722     -5.756529      1.552221
  H      -9.187686     -4.055478      1.150708
  H     -10.422159     -4.768442      2.189217
  H      -9.541857     -3.800769      4.166365
  H      -9.211844     -2.542716      2.984273
  H      -7.212407     -2.896977      4.326662
  H      -6.880567     -3.431102      2.681610
  H      -3.465217      4.322291      9.493270
  H      -2.336250      4.473665      8.131168
  H      -1.800978      3.720900      9.649262
  H      -3.428688      1.815479      9.275078
  H      -3.968958      2.567053      7.768674
  H      -1.116091      1.564346      8.346892
  H      -1.638299      2.340918      6.831708
  H      -4.121479     -2.548821      5.693339
  H      -0.402980     -2.250949      5.653896
  H      -1.714947     -2.578052      4.498284
  H      -2.644183     -3.277477      7.866915
  H      -2.238359     -4.993927      7.929268
  H      -0.163825     -2.733596      8.034071
  H      -0.787267     -3.550953      9.460373
  H       0.481749     -5.486498      9.073206
  H       1.492679     -4.362760      8.166147
  H      -0.492587     -6.427054      7.137809
  H       1.159004     -6.137398      6.614220
  H      -0.391106     -5.330174      4.863484
  H       0.499835     -3.997713      5.565794
  N      -4.839102     -2.433833      4.973939
  H      -5.733887     -2.488352      5.482594
  H      -4.766734     -1.486861      4.582293
  H      -3.092792     -1.235413      5.813673
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.452353638274
  N      -3.219899     -3.543161      2.024868
  C      -2.400160     -4.511630      1.271739
  C      -1.910492     -5.625355      2.178428
  N      -2.999002     -6.059866      3.080470
  C      -4.062171     -6.798728      2.364265
  C      -5.355554     -6.740180      3.153585
  N      -5.620482     -5.352465      3.554340
  Mo     -3.964671     -4.215887      3.776960
  N      -2.776848     -4.598200      5.395770
  C      -2.908745     -6.052583      5.554807
  C      -2.501711     -6.804796      4.276319
  H      -3.956069     -6.309608      5.792875
  H      -2.311955     -6.440216      6.398503
  H      -2.915893     -7.825959      4.274416
  H      -1.409603     -6.898300      4.202425
  H      -6.137883     -7.154458      2.493758
  H      -5.295987     -7.430744      4.024091
  H      -4.217902     -6.302847      1.396091
  H      -3.756154     -7.844703      2.171726
  H      -1.500908     -4.044984      0.832579
  H      -2.967291     -4.936421      0.418033
  H      -1.109505     -5.241180      2.823959
  H      -1.504616     -6.465869      1.579710
  C       0.944445      0.690711      2.887060
  C      -0.078811      1.741766      2.459418
  C      -1.238755      1.877756      3.433630
  O      -1.949178      0.624181      3.561706
  C      -3.039312      0.455341      2.745853
  O      -3.529154      1.328183      2.040598
  N      -3.500208     -0.819824      2.892654
  C      -4.457276     -1.428467      1.990293
  C      -3.820096     -2.518913      1.108222
  C      -4.971679     -3.135797      0.246529
  C      -4.653317     -3.224029     -1.246075
  C      -4.337391     -1.843782     -1.841739
  C      -3.426863     -1.000837     -0.912451
  C      -2.774911     -1.855926      0.178994
  C     -11.142719     -0.845511      9.706526
  C     -10.812692     -2.176200      9.031257
  C      -9.519158     -2.090397      8.246013
  O      -9.286564     -3.382323      7.633422
  C      -8.117147     -3.495418      6.939636
  O      -7.289337     -2.588219      6.841382
  N      -8.008404     -4.732337      6.396835
  C      -6.856371     -5.154259      5.616026
  C      -6.994141     -5.087151      4.074102
  C      -8.051724     -6.122482      3.626303
  C      -8.487489     -5.878812      2.180610
  C      -9.314403     -4.578934      2.084619
  C      -8.958400     -3.611656      3.227100
  C      -7.472511     -3.684627      3.585038
  C      -2.611637      3.853460      8.946099
  C      -3.071225      2.496772      8.413662
  C      -1.946695      1.774789      7.696507
  O      -2.469065      0.520915      7.200665
  C      -1.539304     -0.372260      6.749051
  O      -0.329967     -0.210392      6.828667
  N      -2.196176     -1.473481      6.249909
  C      -1.441510     -2.519099      5.568760
  C      -1.622317     -3.978264      6.086896
  C      -1.840090     -3.981328      7.617137
  C      -0.550966     -3.667330      8.382085
  C       0.509340     -4.775791      8.188449
  C       0.256289     -5.594691      6.910633
  C      -0.263995     -4.714938      5.770689
  H       1.379339      0.938939      3.867122
  H       1.765132      0.615834      2.159710
  H       0.477206     -0.300576      2.974116
  H      -0.481816      1.506565      1.460698
  H       0.401218      2.731427      2.377655
  H      -1.943362      2.657685      3.115642
  H      -0.872052      2.097936      4.446716
  H      -2.846605     -1.496830      3.289873
  H      -4.895996     -0.636081      1.372226
  H      -5.265766     -1.902350      2.569402
  H      -5.216230     -4.126710      0.659943
  H      -5.882379     -2.523908      0.375328
  H      -5.497059     -3.683171     -1.785148
  H      -3.792539     -3.895047     -1.397594
  H      -3.863387     -1.974946     -2.826749
  H      -5.280149     -1.303462     -2.023147
  H      -4.004930     -0.188116     -0.448770
  H      -2.639062     -0.504830     -1.499204
  H      -2.161850     -2.622962     -0.312692
  H      -2.081555     -1.251868      0.784896
  H     -11.264368     -0.040588      8.966097
  H     -10.345741     -0.542476     10.402090
  H     -12.077474     -0.917184     10.279018
  H     -11.628049     -2.469768      8.351129
  H     -10.723225     -2.973612      9.786038
  H      -8.666166     -1.839061      8.894653
  H      -9.577216     -1.325291      7.455548
  H      -8.756681     -5.387617      6.596021
  H      -6.612595     -6.191185      5.898668
  H      -6.003160     -4.529094      5.909494
  H      -7.684637     -7.145773      3.781629
  H      -8.931276     -6.018827      4.284409
  H      -9.059075     -6.733561      1.789179
  H      -7.585018     -5.789062      1.553693
  H      -9.130768     -4.093628      1.112952
  H     -10.390897     -4.810045      2.117873
  H      -9.563789     -3.840402      4.119143
  H      -9.218025     -2.579685      2.944642
  H      -7.245634     -2.916981      4.331693
  H      -6.875175     -3.444206      2.692595
  H      -3.430531      4.370002      9.465136
  H      -2.267823      4.506818      8.129990
  H      -1.780018      3.742681      9.658280
  H      -3.429859      1.864214      9.241172
  H      -3.919518      2.626620      7.722972
  H      -1.100070      1.572921      8.369266
  H      -1.569206      2.366812      6.845968
  H      -4.132198     -2.546885      5.715851
  H      -0.389785     -2.223407      5.651861
  H      -1.699836     -2.540060      4.493856
  H      -2.628473     -3.255323      7.860583
  H      -2.218431     -4.970628      7.919660
  H      -0.151995     -2.702935      8.029767
  H      -0.769784     -3.531540      9.451903
  H       0.513760     -5.454451      9.055822
  H       1.512496     -4.323153      8.144799
  H      -0.466585     -6.397249      7.123631
  H       1.182223     -6.100855      6.595304
  H      -0.378511     -5.299527      4.849727
  H       0.512567     -3.965006      5.548113
  N      -4.845365     -2.438766      4.990739
  H      -5.742533     -2.498010      5.494401
  H      -4.777317     -1.491486      4.599109
  H      -3.085373     -1.208045      5.838279
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.453650490264
  N      -3.244074     -3.531531      2.034209
  C      -2.433395     -4.496299      1.265553
  C      -1.920390     -5.606497      2.163197
  N      -2.992236     -6.054765      3.078931
  C      -4.055503     -6.808084      2.377351
  C      -5.339727     -6.761145      3.183047
  N      -5.616297     -5.372959      3.573228
  Mo     -3.969351     -4.220850      3.786844
  N      -2.754259     -4.585190      5.390061
  C      -2.873431     -6.041035      5.551465
  C      -2.472051     -6.791437      4.270167
  H      -3.916109     -6.307374      5.800388
  H      -2.266235     -6.423149      6.390179
  H      -2.874579     -7.817241      4.275172
  H      -1.379870     -6.872685      4.183826
  H      -6.124465     -7.192842      2.537620
  H      -5.258928     -7.442056      4.059317
  H      -4.230180     -6.315709      1.410530
  H      -3.739434     -7.850663      2.182959
  H      -1.544583     -4.026106      0.809259
  H      -3.014197     -4.923921      0.422431
  H      -1.114996     -5.215067      2.798844
  H      -1.513457     -6.441347      1.557286
  C       0.944051      0.577405      2.887925
  C      -0.047940      1.662315      2.470209
  C      -1.193436      1.834208      3.456259
  O      -1.937738      0.601630      3.595257
  C      -3.025155      0.449783      2.772958
  O      -3.494840      1.328756      2.061778
  N      -3.511998     -0.815783      2.924716
  C      -4.477461     -1.410053      2.021891
  C      -3.854172     -2.501894      1.130373
  C      -5.015584     -3.115501      0.279680
  C      -4.714245     -3.198581     -1.216612
  C      -4.408747     -1.815025     -1.809347
  C      -3.479602     -0.978621     -0.892282
  C      -2.818816     -1.837640      0.190891
  C     -11.212793     -0.845960      9.620725
  C     -10.881721     -2.176281      8.945204
  C      -9.554691     -2.109526      8.215913
  O      -9.320891     -3.401683      7.604462
  C      -8.135334     -3.525322      6.940368
  O      -7.300012     -2.623447      6.857530
  N      -8.023774     -4.763626      6.401489
  C      -6.866587     -5.188180      5.630424
  C      -6.991571     -5.109005      4.088233
  C      -8.049194     -6.135561      3.621752
  C      -8.462837     -5.880965      2.171392
  C      -9.278596     -4.573844      2.069909
  C      -8.940578     -3.618953      3.227993
  C      -7.461273     -3.698791      3.611274
  C      -2.577088      3.876765      8.944683
  C      -3.042740      2.529188      8.394836
  C      -1.912180      1.794760      7.699898
  O      -2.441952      0.552606      7.183137
  C      -1.515339     -0.356521      6.756779
  O      -0.305213     -0.209845      6.858608
  N      -2.173685     -1.451002      6.250845
  C      -1.424982     -2.495808      5.563657
  C      -1.600562     -3.957958      6.076879
  C      -1.812410     -3.964940      7.608024
  C      -0.523054     -3.645629      8.370482
  C       0.546101     -4.744144      8.167254
  C       0.291788     -5.564319      6.890690
  C      -0.239942     -4.688109      5.753247
  H       1.389231      0.806204      3.868096
  H       1.759635      0.481073      2.157395
  H       0.445961     -0.399102      2.970813
  H      -0.468277      1.441176      1.475437
  H       0.463205      2.635898      2.384399
  H      -1.878743      2.633890      3.144821
  H      -0.810427      2.044613      4.465242
  H      -2.868249     -1.504254      3.319009
  H      -4.908425     -0.610119      1.408171
  H      -5.291221     -1.873441      2.601993
  H      -5.255693     -4.107580      0.693480
  H      -5.924562     -2.503545      0.419863
  H      -5.563537     -3.656961     -1.747563
  H      -3.854051     -3.867293     -1.381266
  H      -3.954918     -1.939500     -2.804649
  H      -5.354619     -1.272893     -1.967556
  H      -4.045240     -0.160972     -0.422009
  H      -2.695475     -0.489106     -1.489297
  H      -2.212298     -2.604510     -0.308984
  H      -2.117562     -1.236564      0.790670
  H     -11.283586     -0.030439      8.885382
  H     -10.441414     -0.568443     10.354753
  H     -12.173524     -0.903213     10.150227
  H     -11.673181     -2.445917      8.227914
  H     -10.840762     -2.983034      9.694168
  H      -8.725591     -1.879643      8.902705
  H      -9.564484     -1.337656      7.430280
  H      -8.787765     -5.408806      6.572045
  H      -6.630408     -6.227908      5.909318
  H      -6.013750     -4.568118      5.935585
  H      -7.690153     -7.162004      3.776951
  H      -8.936940     -6.030558      4.268339
  H      -9.034522     -6.729417      1.766782
  H      -7.550447     -5.793722      1.558849
  H      -9.070405     -4.080913      1.107054
  H     -10.357257     -4.796796      2.077841
  H      -9.563065     -3.854163      4.106478
  H      -9.192270     -2.583577      2.950717
  H      -7.246574     -2.941933      4.372823
  H      -6.849711     -3.446055      2.732310
  H      -3.400371      4.401803      9.448018
  H      -2.205880      4.529532      8.140161
  H      -1.763443      3.751166      9.674961
  H      -3.429401      1.897667      9.210401
  H      -3.872700      2.674086      7.685159
  H      -1.084769      1.575601      8.390801
  H      -1.506160      2.386454      6.862343
  H      -4.138975     -2.557142      5.747576
  H      -0.373279     -2.200592      5.647941
  H      -1.681107     -2.509629      4.488359
  H      -2.603703     -3.243344      7.855627
  H      -2.185087     -4.956516      7.910004
  H      -0.132857     -2.675787      8.023719
  H      -0.740159     -3.518730      9.441760
  H       0.564049     -5.423676      9.033743
  H       1.544472     -4.281805      8.116159
  H      -0.424445     -6.371844      7.107292
  H       1.219511     -6.064272      6.570627
  H      -0.357328     -5.273854      4.833398
  H       0.531712     -3.934769      5.525413
  N      -4.848756     -2.456891      5.018236
  H      -5.747580     -2.524918      5.517648
  H      -4.787711     -1.508529      4.628038
  H      -3.077778     -1.191171      5.868051
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.454635785366
  N      -3.265207     -3.521167      2.045779
  C      -2.462504     -4.482649      1.264119
  C      -1.929233     -5.589133      2.153756
  N      -2.987141     -6.049733      3.079513
  C      -4.050379     -6.812492      2.388069
  C      -5.326117     -6.777245      3.208204
  N      -5.614097     -5.389494      3.590919
  Mo     -3.974220     -4.225372      3.799485
  N      -2.737490     -4.577196      5.389267
  C      -2.845674     -6.034345      5.550273
  C      -2.448881     -6.781276      4.265552
  H      -3.884088     -6.309241      5.808365
  H      -2.229649     -6.412853      6.384081
  H      -2.841444     -7.810938      4.274451
  H      -1.356850     -6.852088      4.169154
  H      -6.112240     -7.223932      2.575165
  H      -5.226116     -7.450225      4.088351
  H      -4.240993     -6.318955      1.424832
  H      -3.726028     -7.851465      2.188367
  H      -1.583234     -4.009631      0.792649
  H      -3.054681     -4.913709      0.430551
  H      -1.121227     -5.191022      2.781849
  H      -1.520329     -6.418712      1.541928
  C       0.943786      0.498286      2.866788
  C      -0.034138      1.601216      2.462234
  C      -1.158247      1.800097      3.468224
  O      -1.928848      0.585476      3.623790
  C      -3.018044      0.445902      2.802250
  O      -3.468000      1.325579      2.079373
  N      -3.524048     -0.812479      2.958058
  C      -4.495242     -1.394169      2.052788
  C      -3.882977     -2.486173      1.152960
  C      -5.051766     -3.097365      0.310394
  C      -4.766840     -3.169958     -1.189465
  C      -4.474644     -1.780612     -1.774167
  C      -3.526859     -0.952809     -0.867964
  C      -2.857050     -1.817929      0.205240
  C     -11.268188     -0.846352      9.561881
  C     -10.942693     -2.172326      8.875175
  C      -9.588221     -2.123924      8.196215
  O      -9.359069     -3.412703      7.576034
  C      -8.159409     -3.547304      6.940021
  O      -7.309871     -2.656545      6.886176
  N      -8.048747     -4.785166      6.399933
  C      -6.885070     -5.216041      5.642433
  C      -6.992601     -5.128514      4.098991
  C      -8.047169     -6.150194      3.615927
  C      -8.426885     -5.898783      2.156179
  C      -9.231108     -4.586169      2.032380
  C      -8.926278     -3.636895      3.204242
  C      -7.457574     -3.714536      3.627913
  C      -2.531052      3.897568      8.941313
  C      -3.006294      2.561538      8.371924
  C      -1.871345      1.809812      7.702901
  O      -2.410405      0.580811      7.165052
  C      -1.489970     -0.346895      6.765469
  O      -0.279397     -0.217922      6.889055
  N      -2.151809     -1.434035      6.253684
  C      -1.410020     -2.480447      5.563659
  C      -1.584459     -3.944559      6.073347
  C      -1.793162     -3.953932      7.604987
  C      -0.504983     -3.629522      8.367386
  C       0.573200     -4.718089      8.156900
  C       0.318563     -5.541649      6.882789
  C      -0.222409     -4.670825      5.745473
  H       1.405375      0.718694      3.841319
  H       1.748025      0.387472      2.125858
  H       0.429822     -0.469144      2.956389
  H      -0.477291      1.384694      1.476398
  H       0.494637      2.563923      2.362287
  H      -1.830762      2.615143      3.168750
  H      -0.753212      2.001581      4.470355
  H      -2.886311     -1.510663      3.346095
  H      -4.918188     -0.587205      1.442668
  H      -5.314011     -1.849068      2.631947
  H      -5.283971     -4.092698      0.721157
  H      -5.961030     -2.488714      0.463263
  H      -5.620685     -3.627625     -1.713761
  H      -3.906167     -3.834112     -1.369628
  H      -4.042679     -1.893619     -2.780467
  H      -5.424250     -1.237780     -1.905370
  H      -4.079622     -0.131456     -0.388965
  H      -2.747206     -0.468324     -1.474874
  H      -2.256606     -2.583185     -0.303890
  H      -2.148586     -1.220591      0.800240
  H     -11.289859     -0.016674      8.839478
  H     -10.519707     -0.601218     10.330293
  H     -12.250092     -0.888962     10.052447
  H     -11.712789     -2.411577      8.124623
  H     -10.947189     -2.992537      9.610441
  H      -8.781120     -1.922073      8.917446
  H      -9.552263     -1.340941      7.422656
  H      -8.829580     -5.417720      6.538762
  H      -6.659920     -6.258403      5.920519
  H      -6.031966     -4.603011      5.960292
  H      -7.698884     -7.178285      3.783864
  H      -8.948114     -6.036166      4.242471
  H      -8.995275     -6.744792      1.742019
  H      -7.500310     -5.819906      1.564243
  H      -8.988666     -4.091292      1.078631
  H     -10.310752     -4.802412      2.004329
  H      -9.572591     -3.877527      4.063797
  H      -9.172399     -2.600585      2.925328
  H      -7.269079     -2.967058      4.405447
  H      -6.823956     -3.445314      2.769864
  H      -3.357640      4.435019      9.425772
  H      -2.126764      4.547565      8.150594
  H      -1.739504      3.753485      9.692183
  H      -3.425641      1.932817      9.173371
  H      -3.814319      2.725265      7.641366
  H      -1.066695      1.571615      8.414036
  H      -1.432988      2.397956      6.879318
  H      -4.145991     -2.568244      5.783573
  H      -0.357883     -2.188069      5.652066
  H      -1.660377     -2.488130      4.487127
  H      -2.587224     -3.235899      7.854594
  H      -2.161512     -4.947306      7.906346
  H      -0.122771     -2.654425      8.026926
  H      -0.722407     -3.511348      9.439631
  H       0.604352     -5.396885      9.023557
  H       1.566530     -4.245914      8.098104
  H      -0.391748     -6.353184      7.103756
  H       1.248027     -6.036707      6.560053
  H      -0.341985     -5.259461      4.827783
  H       0.545508     -3.915506      5.511734
  N      -4.849817     -2.474442      5.047118
  H      -5.752121     -2.549277      5.538946
  H      -4.791749     -1.524997      4.658908
  H      -3.068251     -1.178906      5.899059
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.455371863707
  N      -3.285991     -3.519612      2.056669
  C      -2.492910     -4.478356      1.261481
  C      -1.941209     -5.583497      2.141358
  N      -2.983883     -6.053672      3.080121
  C      -4.050638     -6.825049      2.402629
  C      -5.315529     -6.797308      3.240177
  N      -5.611768     -5.408486      3.612917
  Mo     -3.976260     -4.236108      3.814966
  N      -2.718631     -4.579900      5.390575
  C      -2.813751     -6.038740      5.549370
  C      -2.424859     -6.780744      4.259117
  H      -3.846537     -6.323576      5.819557
  H      -2.185702     -6.413838      6.375772
  H      -2.807030     -7.814331      4.271761
  H      -1.333402     -6.840722      4.149931
  H      -6.105345     -7.259213      2.623021
  H      -5.195015     -7.459958      4.125248
  H      -4.257997     -6.331893      1.442777
  H      -3.720875     -7.861605      2.199155
  H      -1.622920     -4.002943      0.775291
  H      -3.096691     -4.911056      0.436884
  H      -1.127801     -5.181424      2.759848
  H      -1.534666     -6.408932      1.522292
  C       0.938987      0.485426      2.834270
  C      -0.045315      1.591823      2.455035
  C      -1.150486      1.785401      3.482543
  O      -1.925251      0.573168      3.639957
  C      -3.012574      0.436468      2.816151
  O      -3.469733      1.324296      2.107822
  N      -3.533558     -0.815221      2.982419
  C      -4.513701     -1.388511      2.080257
  C      -3.911797     -2.480756      1.173536
  C      -5.087928     -3.090175      0.339603
  C      -4.819237     -3.155804     -1.163308
  C      -4.538051     -1.762541     -1.742656
  C      -3.571426     -0.941924     -0.849342
  C      -2.894172     -1.810199      0.217305
  C     -11.321434     -0.824090      9.474434
  C     -10.996422     -2.154236      8.795629
  C      -9.619361     -2.127642      8.161866
  O      -9.390329     -3.420139      7.549561
  C      -8.177095     -3.569909      6.943364
  O      -7.318452     -2.687146      6.904038
  N      -8.069712     -4.808361      6.403883
  C      -6.901585     -5.247707      5.658612
  C      -6.992002     -5.146877      4.114366
  C      -8.045829     -6.158425      3.609652
  C      -8.393738     -5.901543      2.142985
  C      -9.176291     -4.576956      2.001619
  C      -8.900203     -3.638477      3.188845
  C      -7.445069     -3.724448      3.656190
  C      -2.480712      3.899492      8.956698
  C      -2.965629      2.576895      8.364534
  C      -1.829598      1.813561      7.710108
  O      -2.376959      0.598453      7.149675
  C      -1.463653     -0.345372      6.771098
  O      -0.253060     -0.232502      6.912836
  N      -2.128980     -1.426269      6.254574
  C      -1.393306     -2.475386      5.562808
  C      -1.566219     -3.940913      6.071126
  C      -1.772116     -3.951337      7.603223
  C      -0.485966     -3.619479      8.365919
  C       0.603213     -4.696055      8.148892
  C       0.348132     -5.526256      6.879468
  C      -0.202922     -4.664073      5.740369
  H       1.415555      0.697418      3.803529
  H       1.731712      0.381696      2.080068
  H       0.428018     -0.483553      2.924210
  H      -0.507218      1.382975      1.476209
  H       0.482729      2.554536      2.351767
  H      -1.824248      2.606856      3.204244
  H      -0.727049      1.973089      4.479728
  H      -2.901818     -1.519790      3.369607
  H      -4.931958     -0.576839      1.473237
  H      -5.334720     -1.836545      2.661070
  H      -5.312859     -4.087721      0.748756
  H      -5.996982     -2.483924      0.503615
  H      -5.678353     -3.612517     -1.679897
  H      -3.959558     -3.817499     -1.357440
  H      -4.127846     -1.866595     -2.758945
  H      -5.490257     -1.218674     -1.848696
  H      -4.110302     -0.114823     -0.364617
  H      -2.795855     -0.465033     -1.467503
  H      -2.298395     -2.575022     -0.297845
  H      -2.179664     -1.214366      0.806653
  H     -11.303404      0.006947      8.753476
  H     -10.594731     -0.594074     10.267967
  H     -12.319890     -0.849777      9.931567
  H     -11.745272     -2.379343      8.019678
  H     -11.038277     -2.975668      9.528374
  H      -8.834217     -1.939257      8.910582
  H      -9.544861     -1.345119      7.390654
  H      -8.867945     -5.425428      6.509902
  H      -6.691174     -6.294108      5.932813
  H      -6.045965     -4.645362      5.989665
  H      -7.709639     -7.189903      3.783297
  H      -8.958080     -6.037809      4.218159
  H      -8.966166     -6.739473      1.718094
  H      -7.454770     -5.837498      1.569582
  H      -8.895952     -4.079272      1.059926
  H     -10.257108     -4.778585      1.936289
  H      -9.572652     -3.882350      4.027079
  H      -9.133490     -2.598915      2.910752
  H      -7.284560     -2.992703      4.455251
  H      -6.784738     -3.434669      2.825578
  H      -3.308155      4.445534      9.429979
  H      -2.050286      4.550573      8.180783
  H      -1.706869      3.735357      9.721776
  H      -3.409756      1.946601      9.151239
  H      -3.757027      2.760845      7.620681
  H      -1.043290      1.555999      8.434932
  H      -1.365973      2.402140      6.900894
  H      -4.151698     -2.587298      5.823111
  H      -0.340822     -2.185497      5.655298
  H      -1.636708     -2.479171      4.484583
  H      -2.569802     -3.237530      7.854023
  H      -2.135138     -4.946722      7.904442
  H      -0.113513     -2.638618      8.031720
  H      -0.704298     -3.510168      9.438964
  H       0.650474     -5.371966      9.017036
  H       1.590142     -4.212009      8.079691
  H      -0.355585     -6.341693      7.107325
  H       1.279424     -6.016687      6.554804
  H      -0.324636     -5.258353      4.826696
  H       0.560941     -3.907324      5.498206
  N      -4.848395     -2.499624      5.078757
  H      -5.754880     -2.581105      5.561594
  H      -4.792696     -1.548934      4.692746
  H      -3.057910     -1.176459      5.928668
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.456052885284
  N      -3.306337     -3.511985      2.068192
  C      -2.520335     -4.466187      1.261483
  C      -1.951843     -5.569341      2.132613
  N      -2.981210     -6.049512      3.080808
  C      -4.049709     -6.828490      2.414661
  C      -5.305007     -6.809288      3.266990
  N      -5.610867     -5.420610      3.631099
  Mo     -3.980732     -4.240889      3.829285
  N      -2.708551     -4.577933      5.394037
  C      -2.789576     -6.037940      5.548175
  C      -2.404147     -6.772368      4.252826
  H      -3.816951     -6.333921      5.827092
  H      -2.151185     -6.410070      6.367980
  H      -2.773636     -7.810592      4.266537
  H      -1.313072     -6.818905      4.134011
  H      -6.096850     -7.285181      2.663531
  H      -5.166126     -7.462484      4.156022
  H      -4.271679     -6.335128      1.458208
  H      -3.714197     -7.862409      2.207412
  H      -1.659293     -3.987006      0.763170
  H      -3.133204     -4.901045      0.444430
  H      -1.135388     -5.162738      2.744209
  H      -1.545473     -6.390258      1.507462
  C       0.927352      0.409976      2.808238
  C      -0.044688      1.528746      2.435034
  C      -1.127878      1.751652      3.479230
  O      -1.924491      0.556854      3.660094
  C      -3.019740      0.430145      2.846343
  O      -3.456724      1.312828      2.118857
  N      -3.552089     -0.816531      3.015690
  C      -4.534491     -1.379822      2.109236
  C      -3.937954     -2.468890      1.194881
  C      -5.117230     -3.076651      0.364334
  C      -4.858319     -3.129481     -1.140711
  C      -4.588892     -1.729655     -1.708616
  C      -3.607416     -0.918279     -0.822518
  C      -2.925787     -1.792796      0.236289
  C     -11.343243     -0.832392      9.462517
  C     -11.031815     -2.155847      8.764560
  C      -9.638979     -2.147784      8.165220
  O      -9.422027     -3.433402      7.534404
  C      -8.199325     -3.595608      6.950872
  O      -7.320892     -2.731552      6.951546
  N      -8.101249     -4.828300      6.396412
  C      -6.927434     -5.274851      5.664997
  C      -6.994873     -5.159290      4.119603
  C      -8.043849     -6.161256      3.587491
  C      -8.342358     -5.905813      2.109624
  C      -9.094035     -4.566734      1.934580
  C      -8.867000     -3.637856      3.139026
  C      -7.435215     -3.728998      3.672792
  C      -2.442761      3.921838      8.938180
  C      -2.939555      2.611418      8.328993
  C      -1.801758      1.823458      7.708383
  O      -2.358256      0.621267      7.129581
  C      -1.452695     -0.338573      6.774896
  O      -0.242777     -0.240629      6.935329
  N      -2.121354     -1.413981      6.254047
  C      -1.388741     -2.465822      5.565962
  C      -1.559528     -3.932202      6.073695
  C      -1.765621     -3.943445      7.605796
  C      -0.483427     -3.602023      8.371155
  C       0.619086     -4.664346      8.149172
  C       0.365772     -5.503299      6.885491
  C      -0.194298     -4.651941      5.742673
  H       1.426700      0.624893      3.765415
  H       1.703194      0.283838      2.040063
  H       0.402604     -0.549423      2.920525
  H      -0.527706      1.318629      1.466785
  H       0.498047      2.481007      2.312732
  H      -1.789577      2.584619      3.206295
  H      -0.685076      1.937168      4.468512
  H      -2.923878     -1.528131      3.396294
  H      -4.947224     -0.562244      1.506432
  H      -5.358514     -1.824905      2.687462
  H      -5.334371     -4.078325      0.767441
  H      -6.027694     -2.475157      0.537990
  H      -5.719353     -3.585708     -1.654670
  H      -3.997299     -3.785918     -1.347165
  H      -4.197531     -1.819849     -2.733582
  H      -5.543986     -1.186486     -1.790160
  H      -4.134707     -0.087719     -0.331071
  H      -2.833985     -0.446350     -1.447123
  H      -2.332769     -2.555294     -0.285413
  H      -2.207871     -1.199959      0.824590
  H     -11.288936      0.011783      8.758795
  H     -10.630319     -0.634992     10.277010
  H     -12.352597     -0.843870      9.895565
  H     -11.766200     -2.348534      7.966440
  H     -11.109091     -2.990689      9.479078
  H      -8.869541     -1.990682      8.937088
  H      -9.528303     -1.352945      7.411062
  H      -8.916053     -5.428691      6.466626
  H      -6.732554     -6.325473      5.934465
  H      -6.070461     -4.683620      6.012697
  H      -7.723953     -7.195766      3.775020
  H      -8.973096     -6.028763      4.166910
  H      -8.917978     -6.735256      1.672512
  H      -7.385347     -5.865728      1.565094
  H      -8.756377     -4.069828      1.011671
  H     -10.173158     -4.749393      1.811600
  H      -9.576742     -3.886170      3.944513
  H      -9.085553     -2.595683      2.858515
  H      -7.322619     -3.016455      4.497620
  H      -6.735420     -3.411637      2.885778
  H      -3.271583      4.486331      9.386732
  H      -1.974001      4.563609      8.176906
  H      -1.696796      3.739068      9.726364
  H      -3.421647      1.990170      9.100382
  H      -3.702491      2.814698      7.560864
  H      -1.043526      1.548097      8.456223
  H      -1.300911      2.401683      6.914130
  H      -4.169580     -2.601127      5.859774
  H      -0.336622     -2.176940      5.665969
  H      -1.622414     -2.466596      4.485957
  H      -2.568443     -3.235073      7.856236
  H      -2.122388     -4.941366      7.906154
  H      -0.122005     -2.614804      8.044133
  H      -0.704672     -3.502294      9.444566
  H       0.683822     -5.335874      9.019523
  H       1.598231     -4.166401      8.068992
  H      -0.331206     -6.322412      7.120917
  H       1.299485     -5.989184      6.560830
  H      -0.316621     -5.253221      4.833585
  H       0.565367     -3.893799      5.491946
  N      -4.855081     -2.520723      5.103966
  H      -5.767635     -2.608400      5.573359
  H      -4.799805     -1.567996      4.722377
  H      -3.059620     -1.171107      5.952355
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.456536439115
  N      -3.321472     -3.511751      2.079370
  C      -2.542876     -4.464475      1.264031
  C      -1.962153     -5.566140      2.128417
  N      -2.981593     -6.051617      3.084082
  C      -4.053015     -6.833796      2.426508
  C      -5.300381     -6.818459      3.290476
  N      -5.611456     -5.429231      3.649000
  Mo     -3.982782     -4.247802      3.845134
  N      -2.701000     -4.585417      5.401107
  C      -2.771547     -6.046297      5.550556
  C      -2.391977     -6.774008      4.249774
  H      -3.794070     -6.350590      5.838135
  H      -2.123301     -6.417002      6.363238
  H      -2.753799     -7.815028      4.263386
  H      -1.301611     -6.812444      4.122764
  H      -6.094196     -7.303064      2.697268
  H      -5.149205     -7.465433      4.181745
  H      -4.284888     -6.339796      1.472663
  H      -3.715440     -7.866449      2.216314
  H      -1.688514     -3.984076      0.755679
  H      -3.163893     -4.901055      0.453859
  H      -1.142817     -5.156527      2.734200
  H      -1.557221     -6.384502      1.499017
  C       0.918527      0.393047      2.769051
  C      -0.055204      1.518189      2.421307
  C      -1.121063      1.735578      3.483876
  O      -1.919534      0.542218      3.667580
  C      -3.022155      0.421534      2.863781
  O      -3.463180      1.308307      2.143407
  N      -3.560296     -0.822301      3.037042
  C      -4.548858     -1.378122      2.132216
  C      -3.961416     -2.467717      1.212696
  C      -5.148998     -3.075730      0.394136
  C      -4.910239     -3.117904     -1.114686
  C      -4.653863     -1.712872     -1.674841
  C      -3.651532     -0.910367     -0.803830
  C      -2.959723     -1.790426      0.243750
  C     -11.355163     -0.835406      9.459842
  C     -11.060528     -2.150211      8.738617
  C      -9.651355     -2.166654      8.178885
  O      -9.449113     -3.443935      7.526559
  C      -8.218236     -3.620753      6.964897
  O      -7.322477     -2.775312      6.998878
  N      -8.133594     -4.844655      6.388721
  C      -6.955852     -5.298888      5.668845
  C      -6.999793     -5.164833      4.123410
  C      -8.047037     -6.151335      3.560985
  C      -8.277853     -5.905007      2.069280
  C      -8.977878     -4.544730      1.845827
  C      -8.820587     -3.628659      3.069975
  C      -7.424740     -3.725884      3.689516
  C      -2.399119      3.937920      8.916987
  C      -2.908787      2.636426      8.299191
  C      -1.773203      1.824421      7.706570
  O      -2.339132      0.632590      7.115154
  C      -1.441835     -0.340973      6.777929
  O      -0.232504     -0.256764      6.952337
  N      -2.114068     -1.411765      6.254204
  C      -1.384297     -2.468409      5.571927
  C      -1.555181     -3.934260      6.081097
  C      -1.763587     -3.943835      7.612946
  C      -0.487310     -3.588033      8.382009
  C       0.632517     -4.631998      8.157270
  C       0.382065     -5.486132      6.903748
  C      -0.188070     -4.652018      5.753269
  H       1.436633      0.599300      3.718223
  H       1.679673      0.269180      1.985926
  H       0.392799     -0.565507      2.884903
  H      -0.553874      1.319156      1.458707
  H       0.489468      2.469451      2.299622
  H      -1.783617      2.573432      3.228550
  H      -0.663149      1.910643      4.468242
  H      -2.932607     -1.538428      3.410266
  H      -4.958472     -0.556583      1.532721
  H      -5.373614     -1.819438      2.711356
  H      -5.356015     -4.080926      0.793880
  H      -6.059906     -2.479457      0.583076
  H      -5.777253     -3.573017     -1.619641
  H      -4.050560     -3.770635     -1.338055
  H      -4.287405     -1.791583     -2.709879
  H      -5.611172     -1.169893     -1.727730
  H      -4.163387     -0.075415     -0.303467
  H      -2.883989     -0.444810     -1.440373
  H      -2.374989     -2.552541     -0.287328
  H      -2.232908     -1.201111      0.824607
  H     -11.257106      0.023226      8.778680
  H     -10.660567     -0.677905     10.298555
  H     -12.376485     -0.828203      9.863901
  H     -11.776863     -2.303296      7.915933
  H     -11.180510     -2.999326      9.430085
  H      -8.900884     -2.046070      8.975559
  H      -9.498243     -1.359589      7.445378
  H      -8.964844     -5.425493      6.421761
  H      -6.778547     -6.354680      5.930256
  H      -6.096388     -4.721799      6.034018
  H      -7.755324     -7.189931      3.770307
  H      -8.996113     -5.994850      4.101073
  H      -8.862073     -6.721759      1.619721
  H      -7.298793     -5.905432      1.563972
  H      -8.556210     -4.052782      0.955430
  H     -10.048799     -4.696496      1.638435
  H      -9.577239     -3.885435      3.829011
  H      -9.021983     -2.583325      2.788135
  H      -7.375716     -3.035452      4.539955
  H      -6.677706     -3.378911      2.961213
  H      -3.226150      4.520403      9.345416
  H      -1.900476      4.567999      8.165038
  H      -1.674995      3.741833      9.722149
  H      -3.420857      2.026930      9.060539
  H      -3.649272      2.853763      7.513126
  H      -1.038592      1.535010      8.472563
  H      -1.241088      2.390879      6.924288
  H      -4.186750     -2.616758      5.895942
  H      -0.332274     -2.181243      5.678783
  H      -1.608301     -2.468472      4.489813
  H      -2.573530     -3.242483      7.860840
  H      -2.112060     -4.944638      7.913543
  H      -0.140229     -2.593725      8.061515
  H      -0.712799     -3.497658      9.455399
  H       0.719729     -5.294626      9.032406
  H       1.601070     -4.116410      8.061428
  H      -0.306900     -6.308559      7.151257
  H       1.318791     -5.967789      6.581331
  H      -0.311035     -5.265302      4.852455
  H       0.566859     -3.893574      5.489345
  N      -4.859463     -2.541283      5.127454
  H      -5.778511     -2.632966      5.582532
  H      -4.802980     -1.586620      4.749966
  H      -3.059352     -1.173919      5.972070
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.456903199909
  N      -3.334283     -3.515974      2.082287
  C      -2.564918     -4.467326      1.257393
  C      -1.972382     -5.568208      2.114222
  N      -2.979890     -6.055996      3.080912
  C      -4.055810     -6.842968      2.437436
  C      -5.291506     -6.828190      3.317405
  N      -5.607540     -5.437114      3.664211
  Mo     -3.979228     -4.255475      3.854339
  N      -2.689196     -4.595213      5.401216
  C      -2.748016     -6.056571      5.545851
  C      -2.374726     -6.776402      4.239369
  H      -3.765115     -6.369904      5.842792
  H      -2.088265     -6.425454      6.350206
  H      -2.726156     -7.821041      4.253120
  H      -1.285247     -6.803796      4.102649
  H      -6.089152     -7.325173      2.740355
  H      -5.124334     -7.463918      4.213612
  H      -4.300491     -6.352401      1.484960
  H      -3.717315     -7.875235      2.226828
  H      -1.717434     -3.985829      0.738706
  H      -3.195415     -4.904562      0.454757
  H      -1.147546     -5.156833      2.711429
  H      -1.572579     -6.385398      1.480083
  C       0.919602      0.380721      2.761946
  C      -0.051035      1.515172      2.437676
  C      -1.113006      1.717802      3.506894
  O      -1.909368      0.521491      3.679078
  C      -3.019415      0.410993      2.884796
  O      -3.464427      1.305190      2.175860
  N      -3.561611     -0.831448      3.054955
  C      -4.556493     -1.377643      2.151500
  C      -3.978461     -2.466551      1.225036
  C      -5.174100     -3.067066      0.412566
  C      -4.949760     -3.093640     -1.099063
  C      -4.697818     -1.682426     -1.645154
  C      -3.675225     -0.895833     -0.782954
  C      -2.981299     -1.787965      0.252723
  C     -11.377217     -0.839858      9.434920
  C     -11.090027     -2.150240      8.702715
  C      -9.667726     -2.186827      8.178652
  O      -9.472789     -3.459015      7.514077
  C      -8.235968     -3.645936      6.969046
  O      -7.328927     -2.813856      7.025787
  N      -8.158367     -4.864391      6.379811
  C      -6.975239     -5.323524      5.672687
  C      -6.999851     -5.174694      4.128551
  C      -8.039954     -6.155684      3.542386
  C      -8.261553     -5.897249      2.049990
  C      -8.928493     -4.520478      1.820126
  C      -8.796522     -3.621436      3.057132
  C      -7.416918     -3.729782      3.707232
  C      -2.359178      3.957991      8.872748
  C      -2.881580      2.663743      8.250218
  C      -1.748262      1.819856      7.700373
  O      -2.322988      0.637265      7.098419
  C      -1.432871     -0.345995      6.771843
  O      -0.224038     -0.272783      6.956273
  N      -2.108076     -1.412709      6.244388
  C      -1.378940     -2.473719      5.569423
  C      -1.548580     -3.937951      6.082305
  C      -1.762124     -3.944111      7.613561
  C      -0.494197     -3.570930      8.388722
  C       0.646887     -4.591636      8.161361
  C       0.399327     -5.466865      6.922626
  C      -0.179766     -4.655191      5.760887
  H       1.444842      0.569448      3.710899
  H       1.675502      0.266171      1.972313
  H       0.390580     -0.577511      2.865256
  H      -0.552646      1.335361      1.472876
  H       0.497212      2.466297      2.331692
  H      -1.777040      2.558308      3.264288
  H      -0.652430      1.881719      4.492027
  H      -2.935518     -1.552843      3.420914
  H      -4.963668     -0.551314      1.557028
  H      -5.381478     -1.816709      2.731637
  H      -5.378652     -4.076141      0.804147
  H      -6.082943     -2.472284      0.615784
  H      -5.822511     -3.542000     -1.600286
  H      -4.093435     -3.745427     -1.337904
  H      -4.352303     -1.747534     -2.688282
  H      -5.654423     -1.136179     -1.671896
  H      -4.170090     -0.056206     -0.273373
  H      -2.908739     -0.437725     -1.426156
  H      -2.405310     -2.549573     -0.288369
  H      -2.246261     -1.206980      0.831758
  H     -11.244932      0.026097      8.768986
  H     -10.701693     -0.707960     10.293461
  H     -12.408374     -0.817694      9.812622
  H     -11.787960     -2.277407      7.860024
  H     -11.244496     -3.006209      9.378713
  H      -8.935464     -2.090759      8.995352
  H      -9.480267     -1.373696      7.460013
  H      -8.999250     -5.432267      6.386228
  H      -6.809972     -6.382947      5.927632
  H      -6.116562     -4.755727      6.052613
  H      -7.743922     -7.195545      3.739881
  H      -8.992967     -6.013413      4.079317
  H      -8.863904     -6.700004      1.599003
  H      -7.282023     -5.922677      1.546705
  H      -8.465516     -4.025920      0.951789
  H      -9.994127     -4.647399      1.573201
  H      -9.570231     -3.887705      3.795958
  H      -8.989997     -2.571965      2.784950
  H      -7.390310     -3.048870      4.567606
  H      -6.653078     -3.375209      3.001694
  H      -3.184339      4.563898      9.271266
  H      -1.823421      4.569134      8.130835
  H      -1.664325      3.751644      9.700812
  H      -3.432484      2.074305      9.000182
  H      -3.590767      2.892263      7.438854
  H      -1.045300      1.518585      8.491240
  H      -1.176514      2.366990      6.932430
  H      -4.203879     -2.631198      5.922607
  H      -0.327433     -2.186279      5.681307
  H      -1.595728     -2.475092      4.485858
  H      -2.580798     -3.251023      7.856551
  H      -2.101444     -4.947875      7.914900
  H      -0.164581     -2.568244      8.076793
  H      -0.725702     -3.492529      9.461800
  H       0.763125     -5.240604      9.043268
  H       1.601199     -4.054439      8.043762
  H      -0.282421     -6.290493      7.186464
  H       1.338746     -5.946556      6.605039
  H      -0.303632     -5.284621      4.871536
  H       0.570594     -3.898129      5.480397
  N      -4.861574     -2.561087      5.139665
  H      -5.787256     -2.655488      5.579696
  H      -4.803887     -1.604227      4.766994
  H      -3.058293     -1.179867      5.976650
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.457235283409
  N      -3.344987     -3.516590      2.086325
  C      -2.581131     -4.463511      1.252242
  C      -1.980523     -5.565784      2.101199
  N      -2.980620     -6.056980      3.073349
  C      -4.060201     -6.841573      2.434331
  C      -5.289848     -6.829036      3.322043
  N      -5.607401     -5.439108      3.675799
  Mo     -3.976017     -4.260386      3.863208
  N      -2.680341     -4.612111      5.400053
  C      -2.729944     -6.074039      5.537689
  C      -2.366601     -6.783667      4.223041
  H      -3.741531     -6.394897      5.845509
  H      -2.056978     -6.443237      6.331204
  H      -2.714342     -7.829629      4.232623
  H      -1.278136     -6.806674      4.077681
  H      -6.089519     -7.325362      2.747943
  H      -5.118488     -7.468238      4.214768
  H      -4.310468     -6.349231      1.484253
  H      -3.723015     -7.873383      2.219141
  H      -1.738293     -3.978780      0.728939
  H      -3.217597     -4.899042      0.453141
  H      -1.152145     -5.154509      2.693825
  H      -1.584110     -6.380674      1.462059
  C       0.924603      0.402244      2.746008
  C      -0.053964      1.536003      2.443832
  C      -1.111796      1.717165      3.521051
  O      -1.897868      0.512934      3.681763
  C      -3.019195      0.408985      2.902987
  O      -3.474887      1.309443      2.208792
  N      -3.561054     -0.833840      3.072690
  C      -4.561814     -1.374363      2.172473
  C      -3.989128     -2.460229      1.238814
  C      -5.188164     -3.051800      0.424982
  C      -4.969798     -3.061222     -1.087854
  C      -4.718375     -1.643633     -1.617188
  C      -3.680618     -0.874069     -0.757848
  C      -2.991045     -1.780075      0.268986
  C     -11.394663     -0.831537      9.398612
  C     -11.108511     -2.145775      8.672953
  C      -9.677207     -2.199372      8.176444
  O      -9.484977     -3.473103      7.513816
  C      -8.246221     -3.666267      6.975661
  O      -7.334228     -2.840126      7.037652
  N      -8.173106     -4.883109      6.381822
  C      -6.986783     -5.345230      5.682647
  C      -7.003010     -5.185212      4.140412
  C      -8.041057     -6.164507      3.547592
  C      -8.255462     -5.914254      2.053076
  C      -8.895370     -4.526724      1.807358
  C      -8.795164     -3.638716      3.053538
  C      -7.426194     -3.740853      3.726349
  C      -2.321616      3.972964      8.818821
  C      -2.853525      2.682125      8.197127
  C      -1.722392      1.804953      7.697775
  O      -2.303492      0.628560      7.089215
  C      -1.418661     -0.360306      6.765244
  O      -0.209679     -0.293972      6.952974
  N      -2.097871     -1.423527      6.236459
  C      -1.372090     -2.490715      5.567419
  C      -1.544631     -3.952332      6.084834
  C      -1.767612     -3.954947      7.614916
  C      -0.510568     -3.565464      8.400327
  C       0.654469     -4.558813      8.168779
  C       0.408976     -5.459730      6.949343
  C      -0.175942     -4.674055      5.773220
  H       1.456676      0.580759      3.693101
  H       1.674917      0.302093      1.949072
  H       0.400790     -0.559735      2.839792
  H      -0.558671      1.367616      1.478620
  H       0.488552      2.491675      2.349518
  H      -1.782864      2.555985      3.292038
  H      -0.647104      1.872561      4.505431
  H      -2.933175     -1.557826      3.430588
  H      -4.970191     -0.544737      1.583658
  H      -5.385241     -1.814753      2.754131
  H      -5.393288     -4.064963      0.805579
  H      -6.095719     -2.458756      0.638256
  H      -5.845641     -3.501728     -1.590688
  H      -4.115760     -3.712153     -1.337566
  H      -4.387471     -1.694757     -2.665806
  H      -5.673560     -1.094250     -1.623263
  H      -4.160959     -0.030369     -0.241187
  H      -2.911648     -0.423180     -1.403228
  H      -2.421720     -2.541147     -0.280014
  H      -2.250226     -1.209209      0.850841
  H     -11.240508      0.032611      8.735032
  H     -10.734463     -0.706268     10.269991
  H     -12.432586     -0.797613      9.756514
  H     -11.791401     -2.265050      7.816837
  H     -11.287094     -2.999113      9.346325
  H      -8.959136     -2.112844      9.006843
  H      -9.465543     -1.388034      7.462667
  H      -9.017886     -5.445174      6.376726
  H      -6.828202     -6.407072      5.932186
  H      -6.129477     -4.783446      6.072149
  H      -7.748087     -7.204357      3.748072
  H      -8.996229     -6.021299      4.080601
  H      -8.873118     -6.710712      1.611689
  H      -7.276318     -5.963672      1.550969
  H      -8.392182     -4.031807      0.961681
  H      -9.952527     -4.635304      1.519446
  H      -9.579351     -3.920480      3.776166
  H      -8.994106     -2.588518      2.788047
  H      -7.418448     -3.062807      4.589852
  H      -6.654856     -3.380906      3.032208
  H      -3.144979      4.602864      9.182319
  H      -1.748757      4.561116      8.086125
  H      -1.658307      3.762847      9.671430
  H      -3.443858      2.117635      8.936275
  H      -3.529599      2.915223      7.359244
  H      -1.054543      1.497058      8.516310
  H      -1.109737      2.328836      6.945331
  H      -4.217740     -2.644420      5.949309
  H      -0.320233     -2.205096      5.680950
  H      -1.585776     -2.494432      4.482796
  H      -2.595062     -3.269745      7.850903
  H      -2.099764     -4.961302      7.915740
  H      -0.200164     -2.553004      8.101749
  H      -0.750500     -3.504183      9.472699
  H       0.806194     -5.189515      9.058415
  H       1.590876     -3.997472      8.022977
  H      -0.267826     -6.281444      7.232800
  H       1.350275     -5.940853      6.639403
  H      -0.301911     -5.323260      4.898808
  H       0.571836     -3.921948      5.473238
  N      -4.859676     -2.575616      5.153963
  H      -5.791490     -2.671775      5.580103
  H      -4.799428     -1.615632      4.788854
  H      -3.051442     -1.193719      5.978415
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.457552653708
  N      -3.344562     -3.520599      2.088604
  C      -2.587278     -4.466167      1.247362
  C      -1.983375     -5.571698      2.090093
  N      -2.978911     -6.062927      3.066797
  C      -4.063812     -6.842968      2.431185
  C      -5.288779     -6.829315      3.324507
  N      -5.603127     -5.439383      3.683751
  Mo     -3.966270     -4.266661      3.869148
  N      -2.671872     -4.634361      5.399166
  C      -2.715191     -6.096802      5.531520
  C      -2.360187     -6.797098      4.209462
  H      -3.722357     -6.423376      5.848138
  H      -2.030684     -6.466350      6.315384
  H      -2.706559     -7.843538      4.213582
  H      -1.272415     -6.818030      4.057848
  H      -6.091508     -7.323037      2.752249
  H      -5.116233     -7.471623      4.214831
  H      -4.317097     -6.349193      1.482699
  H      -3.730890     -7.875364      2.211878
  H      -1.746302     -3.981321      0.721590
  H      -3.229109     -4.897935      0.450311
  H      -1.150801     -5.162643      2.678571
  H      -1.592145     -6.385955      1.447020
  C       0.944290      0.442052      2.714168
  C      -0.051438      1.566966      2.435519
  C      -1.105397      1.718156      3.521537
  O      -1.873911      0.501531      3.667548
  C      -3.011799      0.403900      2.912838
  O      -3.482253      1.309790      2.235805
  N      -3.549455     -0.840936      3.082140
  C      -4.557381     -1.377511      2.187917
  C      -3.991368     -2.461086      1.248105
  C      -5.195908     -3.048045      0.439640
  C      -4.997176     -3.028967     -1.075986
  C      -4.754495     -1.601015     -1.581053
  C      -3.691167     -0.853678     -0.733408
  C      -2.998767     -1.779144      0.274211
  C     -11.395448     -0.828998      9.384784
  C     -11.110417     -2.146929      8.665355
  C      -9.674231     -2.212418      8.185709
  O      -9.485061     -3.487173      7.523769
  C      -8.246542     -3.683500      6.986745
  O      -7.330603     -2.862332      7.053649
  N      -8.179855     -4.895552      6.381696
  C      -6.991824     -5.358624      5.685311
  C      -7.001099     -5.187096      4.143925
  C      -8.040451     -6.161091      3.544674
  C      -8.255040     -5.916274      2.050043
  C      -8.861707     -4.514726      1.792234
  C      -8.780331     -3.633206      3.043367
  C      -7.419219     -3.740333      3.732601
  C      -2.311801      3.983393      8.757563
  C      -2.847187      2.692744      8.138254
  C      -1.716819      1.783204      7.700329
  O      -2.300246      0.609205      7.089357
  C      -1.415928     -0.379275      6.763003
  O      -0.206974     -0.313772      6.952052
  N      -2.094048     -1.440560      6.230187
  C      -1.367252     -2.513318      5.569811
  C      -1.544247     -3.971538      6.093254
  C      -1.785044     -3.970193      7.620889
  C      -0.544148     -3.567417      8.425546
  C       0.648767     -4.527861      8.190102
  C       0.412124     -5.455229      6.990496
  C      -0.173578     -4.696486      5.798023
  H       1.480454      0.612776      3.660277
  H       1.690507      0.364768      1.910831
  H       0.433104     -0.527743      2.794752
  H      -0.559078      1.405393      1.470658
  H       0.477216      2.531396      2.351962
  H      -1.788417      2.551293      3.307712
  H      -0.636520      1.866132      4.505078
  H      -2.917076     -1.566371      3.429159
  H      -4.968931     -0.545898      1.604184
  H      -5.377663     -1.819924      2.772448
  H      -5.389553     -4.069122      0.804151
  H      -6.105409     -2.466610      0.675656
  H      -5.879419     -3.460300     -1.575553
  H      -4.146194     -3.674796     -1.348671
  H      -4.452363     -1.630068     -2.639159
  H      -5.708398     -1.050307     -1.549224
  H      -4.149082     -0.006704     -0.201974
  H      -2.924973     -0.410352     -1.387286
  H      -2.444106     -2.538784     -0.291148
  H      -2.244928     -1.223636      0.854176
  H     -11.229784      0.032893      8.721048
  H     -10.743701     -0.705312     10.262691
  H     -12.436774     -0.788007      9.732076
  H     -11.783978     -2.262505      7.801335
  H     -11.304804     -2.997081      9.338374
  H      -8.964541     -2.132834      9.024130
  H      -9.446934     -1.402175      7.475619
  H      -9.026052     -5.455179      6.372261
  H      -6.837817     -6.422540      5.928396
  H      -6.135526     -4.802437      6.084792
  H      -7.752815     -7.202748      3.744867
  H      -8.994993     -6.015277      4.077755
  H      -8.894863     -6.702604      1.622443
  H      -7.280572     -5.993922      1.542798
  H      -8.322253     -4.024145      0.966547
  H      -9.911002     -4.599985      1.470254
  H      -9.575709     -3.916209      3.753471
  H      -8.973258     -2.581604      2.778968
  H      -7.417922     -3.063376      4.596082
  H      -6.640848     -3.384190      3.043037
  H      -3.134781      4.636596      9.078236
  H      -1.699046      4.545967      8.037142
  H      -1.685950      3.775250      9.638508
  H      -3.480269      2.156389      8.862913
  H      -3.483593      2.924578      7.269537
  H      -1.088790      1.475234      8.550260
  H      -1.062511      2.280875      6.965648
  H      -4.237053     -2.658216      5.972238
  H      -0.315423     -2.227811      5.685020
  H      -1.577947     -2.522713      4.484045
  H      -2.621240     -3.291507      7.845018
  H      -2.114481     -4.978322      7.918714
  H      -0.254337     -2.543125      8.148935
  H      -0.798485     -3.531647      9.495788
  H       0.838044     -5.137817      9.086813
  H       1.563820     -3.939596      8.016485
  H      -0.260368     -6.275338      7.290472
  H       1.357428     -5.936429      6.692840
  H      -0.296224     -5.365316      4.938609
  H       0.572024     -3.948606      5.482471
  N      -4.858228     -2.589250      5.159708
  H      -5.798502     -2.686901      5.567178
  H      -4.794140     -1.625890      4.803324
  H      -3.048434     -1.214142      5.972986
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.457859995015
  N      -3.340673     -3.529124      2.089562
  C      -2.584951     -4.472406      1.244432
  C      -1.985288     -5.584217      2.082737
  N      -2.981214     -6.074757      3.059979
  C      -4.072121     -6.847981      2.424868
  C      -5.294751     -6.832242      3.321788
  N      -5.604564     -5.441763      3.685386
  Mo     -3.960289     -4.276572      3.871006
  N      -2.668909     -4.662337      5.394544
  C      -2.709675     -6.125030      5.525095
  C      -2.362537     -6.818242      4.197007
  H      -3.713644     -6.454368      5.848954
  H      -2.016159     -6.494332      6.301383
  H      -2.712469     -7.863414      4.195194
  H      -1.275102     -6.841932      4.041389
  H      -6.100413     -7.323014      2.750590
  H      -5.121744     -7.476759      4.210613
  H      -4.326296     -6.350994      1.478329
  H      -3.745135     -7.881206      2.200332
  H      -1.741378     -3.987223      0.723020
  H      -3.226735     -4.897703      0.443842
  H      -1.149904     -5.180667      2.671174
  H      -1.598655     -6.398089      1.436416
  C       0.953387      0.509454      2.695984
  C      -0.070254      1.616891      2.449412
  C      -1.116082      1.724277      3.549077
  O      -1.863724      0.492560      3.671890
  C      -3.012314      0.399387      2.933030
  O      -3.495791      1.310937      2.273148
  N      -3.543936     -0.849229      3.096292
  C      -4.550710     -1.386338      2.200115
  C      -3.981635     -2.463349      1.254265
  C      -5.183323     -3.043342      0.436150
  C      -4.994475     -2.982298     -1.079510
  C      -4.755327     -1.540819     -1.545923
  C      -3.667570     -0.825548     -0.701223
  C      -2.984029     -1.778163      0.287750
  C     -11.386646     -0.824569      9.374397
  C     -11.099408     -2.150011      8.669721
  C      -9.663030     -2.219334      8.191838
  O      -9.472967     -3.500170      7.541681
  C      -8.239638     -3.693221      6.991877
  O      -7.326201     -2.868684      7.047698
  N      -8.174341     -4.907117      6.390329
  C      -6.987702     -5.370165      5.690194
  C      -7.001567     -5.189919      4.149517
  C      -8.045598     -6.159483      3.552670
  C      -8.269914     -5.918707      2.059718
  C      -8.854617     -4.507533      1.798647
  C      -8.782493     -3.631727      3.054458
  C      -7.421588     -3.740861      3.746386
  C      -2.316118      3.988594      8.671109
  C      -2.844763      2.688974      8.064784
  C      -1.710219      1.770031      7.658140
  O      -2.290974      0.586751      7.063387
  C      -1.403162     -0.398761      6.735922
  O      -0.193605     -0.325380      6.918380
  N      -2.080935     -1.462964      6.211645
  C      -1.358971     -2.545899      5.562674
  C      -1.547244     -3.998283      6.097696
  C      -1.808811     -3.987370      7.621690
  C      -0.584856     -3.572942      8.445995
  C       0.631489     -4.505639      8.212242
  C       0.403973     -5.462462      7.035556
  C      -0.177465     -4.733250      5.823258
  H       1.496140      0.674349      3.639246
  H       1.691856      0.464288      1.883099
  H       0.463608     -0.472211      2.762716
  H      -0.584376      1.461083      1.487017
  H       0.435128      2.594691      2.378130
  H      -1.813866      2.551268      3.361054
  H      -0.638595      1.856146      4.530824
  H      -2.906378     -1.573529      3.436171
  H      -4.968013     -0.554106      1.621470
  H      -5.368260     -1.835313      2.783037
  H      -5.363057     -4.075900      0.773650
  H      -6.098968     -2.480821      0.693297
  H      -5.880425     -3.398902     -1.584944
  H      -4.145738     -3.620732     -1.375597
  H      -4.479322     -1.538717     -2.611504
  H      -5.705604     -0.987882     -1.472838
  H      -4.100941      0.024481     -0.154541
  H      -2.898615     -0.391717     -1.358199
  H      -2.442981     -2.536023     -0.293081
  H      -2.219380     -1.244811      0.874319
  H     -11.222444      0.030429      8.701457
  H     -10.735605     -0.689818     10.251157
  H     -12.428157     -0.781720      9.721015
  H     -11.771909     -2.275501      7.806221
  H     -11.294823     -2.992586      9.351888
  H      -8.953602     -2.132167      9.029891
  H      -9.435462     -1.415199      7.475033
  H      -9.016115     -5.473151      6.395876
  H      -6.835319     -6.435554      5.926764
  H      -6.129942     -4.817988      6.093647
  H      -7.763216     -7.203173      3.752164
  H      -8.996150     -6.007967      4.091113
  H      -8.928367     -6.697428      1.647066
  H      -7.303037     -6.015428      1.541698
  H      -8.293143     -4.018256      0.987246
  H      -9.898376     -4.576837      1.455718
  H      -9.582341     -3.915009      3.759228
  H      -8.972520     -2.579178      2.791569
  H      -7.420516     -3.069143      4.613225
  H      -6.644678     -3.381545      3.056189
  H      -3.142421      4.648411      8.968788
  H      -1.691002      4.538127      7.951177
  H      -1.704145      3.793656      9.564743
  H      -3.490711      2.166495      8.788168
  H      -3.467705      2.907602      7.182986
  H      -1.094277      1.476364      8.522307
  H      -1.045974      2.253834      6.923559
  H      -4.246563     -2.670271      5.986871
  H      -0.305696     -2.264351      5.674823
  H      -1.571417     -2.565860      4.477263
  H      -2.651824     -3.312008      7.830096
  H      -2.138866     -4.995378      7.919068
  H      -0.311969     -2.539393      8.188050
  H      -0.854979     -3.558585      9.512876
  H       0.852132     -5.090877      9.118053
  H       1.527628     -3.896915      8.011550
  H      -0.267487     -6.277870      7.351842
  H       1.352796     -5.946705      6.754177
  H      -0.298339     -5.424639      4.981663
  H       0.569547     -3.994454      5.490403
  N      -4.851017     -2.599417      5.163029
  H      -5.797301     -2.697776      5.556533
  H      -4.783073     -1.633672      4.813413
  H      -3.035435     -1.240208      5.952634
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.458187460692
  N      -3.336918     -3.534576      2.086785
  C      -2.584770     -4.476280      1.237031
  C      -1.985047     -5.591527      2.072049
  N      -2.977974     -6.081702      3.053169
  C      -4.074972     -6.849790      2.422281
  C      -5.291950     -6.834400      3.327085
  N      -5.597544     -5.444065      3.695070
  Mo     -3.948261     -4.281719      3.870467
  N      -2.657697     -4.681004      5.385401
  C      -2.698823     -6.143597      5.516613
  C      -2.355460     -6.830693      4.184702
  H      -3.701376     -6.473755      5.843612
  H      -2.000829     -6.512975      6.288929
  H      -2.704313     -7.876155      4.177559
  H      -1.268203     -6.851847      4.025822
  H      -6.101774     -7.324092      2.760733
  H      -5.112673     -7.479299      4.214450
  H      -4.334316     -6.349088      1.479046
  H      -3.752437     -7.882909      2.190743
  H      -1.741267     -3.990730      0.715406
  H      -3.228622     -4.897649      0.435821
  H      -1.146729     -5.190587      2.658009
  H      -1.602522     -6.405459      1.423372
  C       0.994741      0.526105      2.666039
  C      -0.039427      1.625337      2.426065
  C      -1.086554      1.715375      3.526498
  O      -1.821550      0.475370      3.640292
  C      -2.987729      0.390157      2.928738
  O      -3.482830      1.306484      2.284486
  N      -3.519144     -0.858295      3.094767
  C      -4.537660     -1.390543      2.209262
  C      -3.979248     -2.466593      1.256972
  C      -5.189363     -3.039418      0.445543
  C      -5.041225     -2.917881     -1.070660
  C      -4.808662     -1.459640     -1.484282
  C      -3.664607     -0.795956     -0.670800
  C      -2.984884     -1.786060      0.283919
  C     -11.399315     -0.800744      9.340370
  C     -11.099616     -2.137770      8.663159
  C      -9.666477     -2.198445      8.174335
  O      -9.465048     -3.490149      7.549279
  C      -8.234944     -3.677544      6.990082
  O      -7.330028     -2.842689      7.027429
  N      -8.162544     -4.898166      6.403549
  C      -6.974778     -5.360246      5.702313
  C      -6.993759     -5.190805      4.159635
  C      -8.038828     -6.166944      3.577222
  C      -8.273716     -5.948249      2.083030
  C      -8.841664     -4.533396      1.802703
  C      -8.780868     -3.646090      3.051736
  C      -7.419636     -3.745589      3.746670
  C      -2.361018      3.965988      8.658864
  C      -2.872541      2.666449      8.037749
  C      -1.728655      1.739634      7.676439
  O      -2.298427      0.554529      7.075847
  C      -1.402022     -0.420098      6.736519
  O      -0.192985     -0.337182      6.917546
  N      -2.072530     -1.482928      6.202420
  C      -1.348287     -2.565683      5.557412
  C      -1.541177     -4.015173      6.097091
  C      -1.817752     -4.001147      7.617635
  C      -0.611119     -3.570069      8.458237
  C       0.632482     -4.465478      8.217579
  C       0.416223     -5.450658      7.063377
  C      -0.170154     -4.752272      5.835554
  H       1.533423      0.689303      3.611802
  H       1.735124      0.494696      1.854284
  H       0.513176     -0.460189      2.723608
  H      -0.552480      1.469192      1.463133
  H       0.455710      2.608682      2.360109
  H      -1.792648      2.535965      3.342330
  H      -0.609019      1.846849      4.508362
  H      -2.877794     -1.585912      3.420190
  H      -4.959395     -0.556982      1.635719
  H      -5.351446     -1.840285      2.798120
  H      -5.340997     -4.087266      0.746757
  H      -6.109441     -2.507647      0.748502
  H      -5.942737     -3.310069     -1.568075
  H      -4.204067     -3.546835     -1.415858
  H      -4.595073     -1.411182     -2.562868
  H      -5.746164     -0.902035     -1.328551
  H      -4.043737      0.064063     -0.100545
  H      -2.901593     -0.386785     -1.350228
  H      -2.476199     -2.546005     -0.323161
  H      -2.194800     -1.285949      0.866194
  H     -11.254448      0.040934      8.646549
  H     -10.741718     -0.636359     10.207086
  H     -12.437819     -0.765309      9.696697
  H     -11.777384     -2.291818      7.808435
  H     -11.278339     -2.967104      9.365797
  H      -8.951013     -2.085013      9.004006
  H      -9.456059     -1.406206      7.439227
  H      -8.995104     -5.476777      6.433120
  H      -6.816895     -6.423277      5.944142
  H      -6.119093     -4.802951      6.104476
  H      -7.759564     -7.209255      3.790025
  H      -8.986443     -6.003716      4.117431
  H      -8.948477     -6.725237      1.694491
  H      -7.315430     -6.067623      1.554236
  H      -8.261998     -4.054026      0.998651
  H      -9.879564     -4.596277      1.441259
  H      -9.584902     -3.919992      3.754696
  H      -8.968575     -2.596498      2.775252
  H      -7.420010     -3.071015      4.610969
  H      -6.646029     -3.385679      3.052648
  H      -3.194651      4.630850      8.922840
  H      -1.705644      4.509647      7.961728
  H      -1.784668      3.771321      9.575978
  H      -3.548724      2.150391      8.737557
  H      -3.459717      2.884250      7.131527
  H      -1.143852      1.450532      8.563764
  H      -1.039917      2.215533      6.960308
  H      -4.264287     -2.677894      6.003172
  H      -0.294922     -2.282258      5.665268
  H      -1.566923     -2.593282      4.473228
  H      -2.671205     -3.335533      7.815103
  H      -2.140008     -5.012366      7.912477
  H      -0.363527     -2.524974      8.222077
  H      -0.892588     -3.584207      9.522155
  H       0.891347     -5.024174      9.129893
  H       1.503897     -3.831820      7.986759
  H      -0.248006     -6.265968      7.395581
  H       1.370822     -5.930431      6.793936
  H      -0.288947     -5.464438      5.010823
  H       0.572772     -4.018208      5.483965
  N      -4.844016     -2.602592      5.159548
  H      -5.799843     -2.700409      5.529487
  H      -4.768612     -1.634105      4.818568
  H      -3.025319     -1.263429      5.935735
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.458513285226
  N      -3.328411     -3.542845      2.086546
  C      -2.571516     -4.483130      1.239659
  C      -1.983554     -5.604351      2.075913
  N      -2.984300     -6.095092      3.048998
  C      -4.082867     -6.854539      2.410759
  C      -5.302241     -6.839448      3.313457
  N      -5.603985     -5.449567      3.683760
  Mo     -3.949763     -4.291442      3.864823
  N      -2.666104     -4.703276      5.378288
  C      -2.712537     -6.165487      5.511598
  C      -2.369219     -6.851492      4.179291
  H      -3.716390     -6.492510      5.836805
  H      -2.017107     -6.535679      6.285726
  H      -2.724661     -7.894686      4.166504
  H      -1.281585     -6.878155      4.023949
  H      -6.112452     -7.326223      2.745646
  H      -5.123636     -7.485523      4.199995
  H      -4.338412     -6.345680      1.470708
  H      -3.764039     -7.887395      2.172841
  H      -1.721414     -3.998070      0.727957
  H      -3.208335     -4.898890      0.429671
  H      -1.148479     -5.209274      2.670340
  H      -1.599100     -6.417457      1.427328
  C       1.003643      0.553749      2.646455
  C      -0.039653      1.650611      2.437060
  C      -1.075918      1.711087      3.549653
  O      -1.801395      0.463635      3.647540
  C      -2.972876      0.385008      2.944459
  O      -3.473846      1.307635      2.313963
  N      -3.502427     -0.865900      3.101180
  C      -4.519082     -1.395680      2.210961
  C      -3.960369     -2.469325      1.256445
  C      -5.171094     -3.031073      0.436643
  C      -5.042633     -2.856645     -1.075516
  C      -4.800735     -1.387365     -1.439432
  C      -3.610697     -0.776332     -0.649357
  C      -2.953945     -1.796091      0.290750
  C     -11.368673     -0.828468      9.411448
  C     -11.080295     -2.151300      8.702142
  C      -9.643569     -2.217371      8.223571
  O      -9.450369     -3.498609      7.575108
  C      -8.220778     -3.683537      7.012864
  O      -7.313111     -2.852116      7.062176
  N      -8.155352     -4.893573      6.405147
  C      -6.971697     -5.352684      5.693407
  C      -6.996611     -5.188840      4.149217
  C      -8.046081     -6.163962      3.574125
  C      -8.285502     -5.952716      2.078836
  C      -8.836011     -4.532672      1.790204
  C      -8.777601     -3.639924      3.035708
  C      -7.418222     -3.742721      3.733057
  C      -2.396244      3.972546      8.564107
  C      -2.893566      2.665439      7.947799
  C      -1.742953      1.733039      7.621431
  O      -2.303738      0.537324      7.035409
  C      -1.400384     -0.436679      6.709480
  O      -0.192582     -0.343018      6.892053
  N      -2.065762     -1.504532      6.183786
  C      -1.344843     -2.594379      5.552017
  C      -1.553818     -4.038415      6.101443
  C      -1.851947     -4.011897      7.616398
  C      -0.665794     -3.551679      8.470565
  C       0.602003     -4.414965      8.239636
  C       0.399662     -5.441143      7.119644
  C      -0.185092     -4.788109      5.865503
  H       1.549340      0.703366      3.590479
  H       1.736536      0.541859      1.827484
  H       0.528316     -0.436402      2.691133
  H      -0.562401      1.509301      1.477076
  H       0.447917      2.638489      2.385618
  H      -1.790020      2.529467      3.388645
  H      -0.589204      1.826345      4.529229
  H      -2.855536     -1.594530      3.413502
  H      -4.941927     -0.560871      1.639839
  H      -5.334024     -1.847265      2.796905
  H      -5.305709     -4.090568      0.702935
  H      -6.094489     -2.523918      0.768861
  H      -5.955314     -3.221579     -1.573401
  H      -4.216809     -3.479888     -1.456384
  H      -4.633557     -1.297045     -2.523228
  H      -5.720426     -0.821779     -1.218029
  H      -3.938745      0.099385     -0.071958
  H      -2.844934     -0.402962     -1.346235
  H      -2.466155     -2.561423     -0.326805
  H      -2.150970     -1.323978      0.878859
  H     -11.204413      0.028696      8.741310
  H     -10.717414     -0.696556     10.288452
  H     -12.410093     -0.787712      9.758404
  H     -11.752504     -2.274893      7.838174
  H     -11.274702     -2.996278      9.381611
  H      -8.934448     -2.128612      9.061561
  H      -9.419472     -1.412706      7.506222
  H      -8.988782     -5.470990      6.435377
  H      -6.812133     -6.415205      5.935725
  H      -6.113767     -4.795777      6.092985
  H      -7.772886     -7.206479      3.793955
  H      -8.992012     -5.989492      4.113986
  H      -8.974626     -6.722533      1.701286
  H      -7.334058     -6.091956      1.542923
  H      -8.244146     -4.061519      0.990458
  H      -9.870868     -4.587214      1.418716
  H      -9.586517     -3.902972      3.736404
  H      -8.956285     -2.590724      2.751243
  H      -7.419247     -3.071633      4.600334
  H      -6.644510     -3.378280      3.042108
  H      -3.235394      4.640729      8.800748
  H      -1.724222      4.507722      7.876331
  H      -1.841505      3.788645      9.496684
  H      -3.584323      2.156551      8.638444
  H      -3.459483      2.871171      7.025273
  H      -1.173077      1.461076      8.523627
  H      -1.044656      2.197185      6.907163
  H      -4.284119     -2.686956      6.009815
  H      -0.289834     -2.316543      5.659085
  H      -1.565037     -2.632866      4.469156
  H      -2.719236     -3.358860      7.794926
  H      -2.160446     -5.025898      7.916329
  H      -0.442119     -2.499803      8.240390
  H      -0.959981     -3.577806      9.530748
  H       0.891108     -4.934744      9.165802
  H       1.450303     -3.763761      7.974389
  H      -0.261063     -6.249839      7.474235
  H       1.359758     -5.921654      6.871905
  H      -0.303586     -5.531717      5.068442
  H       0.558781     -4.069254      5.486071
  N      -4.843654     -2.607506      5.153489
  H      -5.806967     -2.705801      5.502213
  H      -4.760452     -1.637979      4.817143
  H      -3.017100     -1.288922      5.909452
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.458881953445
  N      -3.328894     -3.545959      2.089967
  C      -2.569847     -4.484540      1.243201
  C      -1.987496     -5.610003      2.077213
  N      -2.990612     -6.102230      3.046633
  C      -4.090524     -6.856497      2.405820
  C      -5.308260     -6.843279      3.311193
  N      -5.608981     -5.454340      3.683826
  Mo     -3.952531     -4.297366      3.865590
  N      -2.668571     -4.716770      5.373989
  C      -2.716083     -6.178621      5.507427
  C      -2.376377     -6.863272      4.173674
  H      -3.719161     -6.505245      5.835090
  H      -2.019413     -6.548925      6.280749
  H      -2.734467     -7.905595      4.157893
  H      -1.289084     -6.891631      4.017538
  H      -6.119967     -7.329651      2.745878
  H      -5.125867     -7.489973      4.196345
  H      -4.346501     -6.341200      1.469305
  H      -3.773180     -7.888700      2.162945
  H      -1.716552     -3.999302      0.737293
  H      -3.202656     -4.896196      0.427441
  H      -1.153345     -5.219516      2.676092
  H      -1.603138     -6.421709      1.426698
  C       1.023606      0.546894      2.608991
  C      -0.020342      1.646509      2.418300
  C      -1.044216      1.699206      3.542338
  O      -1.771997      0.452099      3.637489
  C      -2.952359      0.383086      2.948911
  O      -3.457063      1.311521      2.329820
  N      -3.485677     -0.866706      3.104751
  C      -4.506893     -1.391163      2.215853
  C      -3.953579     -2.466718      1.260846
  C      -5.165849     -3.019431      0.436038
  C      -5.054242     -2.797365     -1.070954
  C      -4.807805     -1.318639     -1.387412
  C      -3.572543     -0.757785     -0.630067
  C      -2.938161     -1.800825      0.300086
  C     -11.376729     -0.867185      9.457316
  C     -11.088669     -2.180936      8.731240
  C      -9.654963     -2.235388      8.241265
  O      -9.459343     -3.510693      7.582495
  C      -8.233035     -3.684347      7.008411
  O      -7.331636     -2.845801      7.051174
  N      -8.160108     -4.895959      6.405378
  C      -6.975019     -5.351391      5.694707
  C      -6.999481     -5.190550      4.150560
  C      -8.049128     -6.164414      3.573733
  C      -8.283394     -5.955102      2.075994
  C      -8.808635     -4.527648      1.777622
  C      -8.770096     -3.639271      3.025631
  C      -7.421798     -3.742614      3.741765
  C      -2.405647      3.978327      8.505980
  C      -2.898264      2.673318      7.882282
  C      -1.749399      1.723314      7.600581
  O      -2.305224      0.528069      7.009998
  C      -1.398758     -0.448132      6.695572
  O      -0.192491     -0.351986      6.886451
  N      -2.060271     -1.517968      6.170074
  C      -1.339488     -2.612696      5.549942
  C      -1.560015     -4.053327      6.105473
  C      -1.873594     -4.019190      7.616541
  C      -0.704768     -3.531592      8.480704
  C       0.589755     -4.352467      8.243835
  C       0.396964     -5.419607      7.162276
  C      -0.194813     -4.814364      5.886926
  H       1.578909      0.690090      3.548527
  H       1.748068      0.538994      1.782556
  H       0.548073     -0.443202      2.653563
  H      -0.553973      1.513977      1.463114
  H       0.468190      2.633991      2.370198
  H      -1.758698      2.520153      3.396985
  H      -0.547107      1.803547      4.517860
  H      -2.836811     -1.598611      3.405458
  H      -4.928275     -0.554316      1.645992
  H      -5.322560     -1.839847      2.802823
  H      -5.286331     -4.088274      0.670646
  H      -6.090640     -2.532873      0.792840
  H      -5.975112     -3.140913     -1.569086
  H      -4.235588     -3.410785     -1.482799
  H      -4.689863     -1.184233     -2.472868
  H      -5.707872     -0.750029     -1.100148
  H      -3.847295      0.136253     -0.053002
  H      -2.807982     -0.426735     -1.349544
  H      -2.469357     -2.571849     -0.324659
  H      -2.124761     -1.350801      0.891303
  H     -11.219307     -0.002382      8.795383
  H     -10.719389     -0.743367     10.331016
  H     -12.415774     -0.833545      9.811912
  H     -11.766904     -2.298372      7.871183
  H     -11.273074     -3.034370      9.402930
  H      -8.940986     -2.148843      9.075344
  H      -9.440995     -1.424486      7.527999
  H      -8.989392     -5.479210      6.442134
  H      -6.813639     -6.413752      5.938254
  H      -6.118344     -4.792218      6.093478
  H      -7.777728     -7.206652      3.796166
  H      -8.997092     -5.987122      4.109347
  H      -8.987279     -6.713689      1.702377
  H      -7.336427     -6.118507      1.539102
  H      -8.190772     -4.062077      0.994281
  H      -9.834484     -4.568668      1.380479
  H      -9.588766     -3.906258      3.713426
  H      -8.946037     -2.589342      2.741761
  H      -7.444410     -3.083117      4.619113
  H      -6.639388     -3.360238      3.071567
  H      -3.243701      4.658690      8.709436
  H      -1.703789      4.500292      7.838190
  H      -1.885222      3.793559      9.457978
  H      -3.617068      2.176699      8.552984
  H      -3.429894      2.878300      6.939369
  H      -1.211541      1.455006      8.523339
  H      -1.023684      2.171729      6.903755
  H      -4.311826     -2.691450      6.028550
  H      -0.283434     -2.339594      5.659615
  H      -1.558415     -2.658515      4.467369
  H      -2.754115     -3.380424      7.781608
  H      -2.166547     -5.036431      7.920968
  H      -0.512661     -2.470860      8.265709
  H      -1.002991     -3.581615      9.538892
  H       0.924340     -4.828338      9.178256
  H       1.403741     -3.678977      7.931212
  H      -0.256917     -6.221569      7.544481
  H       1.361599     -5.898780      6.930153
  H      -0.318339     -5.590061      5.121972
  H       0.547309     -4.113224      5.472397
  N      -4.845780     -2.611543      5.156276
  H      -5.817997     -2.709090      5.477445
  H      -4.752726     -1.641280      4.824403
  H      -3.011861     -1.306927      5.893184
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.459329773204
  N      -3.326099     -3.548555      2.094259
  C      -2.562666     -4.490274      1.254857
  C      -1.989873     -5.616537      2.093006
  N      -3.000538     -6.106320      3.055060
  C      -4.097398     -6.858227      2.408506
  C      -5.317348     -6.843715      3.310777
  N      -5.618353     -5.454822      3.680348
  Mo     -3.962381     -4.297243      3.865388
  N      -2.679872     -4.713668      5.376472
  C      -2.738591     -6.173828      5.515385
  C      -2.394502     -6.866287      4.186926
  H      -3.746514     -6.492138      5.836898
  H      -2.052344     -6.545826      6.297787
  H      -2.756640     -7.907274      4.173034
  H      -1.306645     -6.898704      4.037044
  H      -6.128311     -7.330656      2.745778
  H      -5.135684     -7.489651      4.196589
  H      -4.348771     -6.339739      1.472491
  H      -3.779379     -7.890683      2.167629
  H      -1.703962     -4.008297      0.755570
  H      -3.188964     -4.901123      0.433057
  H      -1.159407     -5.229152      2.699249
  H      -1.602685     -6.428983      1.444850
  C       1.047188      0.530207      2.583736
  C       0.008911      1.637216      2.407121
  C      -1.006411      1.688563      3.538182
  O      -1.742645      0.444997      3.630299
  C      -2.923543      0.384580      2.942545
  O      -3.425722      1.318458      2.329266
  N      -3.463285     -0.862943      3.095460
  C      -4.486907     -1.380751      2.205167
  C      -3.939832     -2.466112      1.258499
  C      -5.150838     -3.014713      0.429212
  C      -5.054714     -2.742844     -1.071289
  C      -4.807065     -1.254696     -1.334588
  C      -3.524245     -0.748412     -0.621149
  C      -2.914339     -1.811622      0.302192
  C     -11.396160     -0.944768      9.549291
  C     -11.106881     -2.240104      8.791463
  C      -9.681088     -2.267678      8.275514
  O      -9.481275     -3.528288      7.591270
  C      -8.256538     -3.684273      7.007613
  O      -7.363962     -2.836371      7.048052
  N      -8.172940     -4.893020      6.400223
  C      -6.985078     -5.339020      5.691557
  C      -7.007608     -5.186420      4.147450
  C      -8.055745     -6.161427      3.568423
  C      -8.274374     -5.956769      2.065689
  C      -8.776631     -4.525563      1.750804
  C      -8.762547     -3.638287      2.997790
  C      -7.432862     -3.738146      3.744879
  C      -2.399795      4.010507      8.428343
  C      -2.898417      2.709236      7.802814
  C      -1.760079      1.733171      7.569742
  O      -2.314998      0.539981      6.974774
  C      -1.408449     -0.444180      6.683766
  O      -0.204753     -0.352065      6.891621
  N      -2.064323     -1.518714      6.158373
  C      -1.338838     -2.618023      5.553762
  C      -1.570071     -4.056817      6.112175
  C      -1.891359     -4.018969      7.621925
  C      -0.726746     -3.536509      8.497326
  C       0.579853     -4.331698      8.241135
  C       0.389991     -5.413868      7.175169
  C      -0.210776     -4.828159      5.894558
  H       1.608016      0.664070      3.521557
  H       1.767762      0.523078      1.753935
  H       0.567992     -0.458261      2.625650
  H      -0.531900      1.517036      1.454443
  H       0.504617      2.621343      2.364370
  H      -1.717558      2.514664      3.405367
  H      -0.504039      1.781188      4.512125
  H      -2.817363     -1.598540      3.393604
  H      -4.899870     -0.542513      1.630103
  H      -5.306794     -1.819912      2.792607
  H      -5.254853     -4.092311      0.631311
  H      -6.077444     -2.549951      0.808453
  H      -5.981711     -3.067924     -1.570472
  H      -4.239828     -3.340855     -1.513327
  H      -4.745288     -1.067027     -2.416719
  H      -5.682099     -0.688345     -0.973194
  H      -3.739666      0.166464     -0.051189
  H      -2.765716     -0.468903     -1.368662
  H      -2.465487     -2.590357     -0.326985
  H      -2.091332     -1.381000      0.894517
  H     -11.258654     -0.065500      8.902119
  H     -10.724330     -0.832314     10.413551
  H     -12.429063     -0.928953      9.922407
  H     -11.799308     -2.348875      7.941717
  H     -11.266930     -3.109522      9.448817
  H      -8.955178     -2.186763      9.099822
  H      -9.489481     -1.442084      7.572972
  H      -8.998603     -5.481900      6.434486
  H      -6.815618     -6.399551      5.940823
  H      -6.132470     -4.770377      6.083877
  H      -7.783268     -7.201535      3.796509
  H      -9.009254     -5.984269      4.094173
  H      -8.986531     -6.706544      1.688668
  H      -7.326992     -6.143013      1.536719
  H      -8.134142     -4.068973      0.981724
  H      -9.792761     -4.557694      1.328896
  H      -9.592796     -3.913406      3.669092
  H      -8.939464     -2.588601      2.713670
  H      -7.494418     -3.092869      4.632995
  H      -6.634713     -3.330212      3.110035
  H      -3.229943      4.709878      8.596754
  H      -1.666394      4.511101      7.778382
  H      -1.914268      3.825190      9.398475
  H      -3.646847      2.232757      8.455712
  H      -3.394630      2.912833      6.840452
  H      -1.257415      1.468020      8.513124
  H      -1.002161      2.157615      6.891976
  H      -4.347465     -2.681893      6.036621
  H      -0.282177     -2.350565      5.671651
  H      -1.551262     -2.669645      4.470362
  H      -2.770747     -3.376983      7.780163
  H      -2.190349     -5.034131      7.926766
  H      -0.549272     -2.468472      8.312719
  H      -1.023538     -3.619550      9.553945
  H       0.946757     -4.786435      9.173832
  H       1.369570     -3.643293      7.899665
  H      -0.259622     -6.214821      7.567187
  H       1.356235     -5.890214      6.944218
  H      -0.344234     -5.620421      5.149048
  H       0.530768     -4.141528      5.454541
  N      -4.854788     -2.601244      5.149899
  H      -5.836714     -2.692585      5.439096
  H      -4.745868     -1.633157      4.816514
  H      -3.013645     -1.310950      5.872483
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.459727463302
  N      -3.317073     -3.550349      2.102768
  C      -2.551835     -4.493159      1.266520
  C      -1.988750     -5.623383      2.105215
  N      -3.007052     -6.111101      3.060409
  C      -4.102858     -6.858964      2.407496
  C      -5.325194     -6.841803      3.306092
  N      -5.624695     -5.452269      3.674021
  Mo     -3.966536     -4.299440      3.868813
  N      -2.687795     -4.720441      5.383029
  C      -2.755166     -6.179893      5.521962
  C      -2.411202     -6.875393      4.194840
  H      -3.765824     -6.492764      5.841146
  H      -2.073714     -6.555438      6.307403
  H      -2.781002     -7.913578      4.180163
  H      -1.323064     -6.916172      4.048755
  H      -6.135618     -7.327899      2.739578
  H      -5.147244     -7.488676      4.192136
  H      -4.348946     -6.338554      1.471237
  H      -3.786751     -7.892275      2.167962
  H      -1.687734     -4.013424      0.774314
  H      -3.174087     -4.899455      0.439186
  H      -1.160014     -5.241261      2.717242
  H      -1.601295     -6.435726      1.456996
  C       1.068466      0.540664      2.515176
  C       0.024954      1.647824      2.376245
  C      -0.967001      1.682028      3.528204
  O      -1.702652      0.437401      3.616161
  C      -2.890349      0.384011      2.940635
  O      -3.396452      1.322964      2.338293
  N      -3.433107     -0.862521      3.092397
  C      -4.461941     -1.372919      2.203712
  C      -3.924529     -2.467652      1.262591
  C      -5.138971     -3.015169      0.438612
  C      -5.077941     -2.684392     -1.053027
  C      -4.831743     -1.186955     -1.255032
  C      -3.498485     -0.736416     -0.601429
  C      -2.898869     -1.824469      0.300107
  C     -11.415561     -1.015712      9.604327
  C     -11.121427     -2.300672      8.830960
  C      -9.700194     -2.310054      8.301831
  O      -9.496436     -3.560359      7.600580
  C      -8.271878     -3.703621      7.013195
  O      -7.383897     -2.851563      7.057724
  N      -8.183717     -4.906041      6.392717
  C      -6.993293     -5.341565      5.684434
  C      -7.013874     -5.181673      4.141346
  C      -8.063570     -6.150437      3.554053
  C      -8.267921     -5.945711      2.048955
  C      -8.739786     -4.506903      1.722274
  C      -8.746749     -3.624173      2.970733
  C      -7.436224     -3.729971      3.749660
  C      -2.378023      4.035378      8.340041
  C      -2.884214      2.733579      7.722128
  C      -1.758841      1.731814      7.543600
  O      -2.315131      0.538649      6.949524
  C      -1.410864     -0.453680      6.681373
  O      -0.209644     -0.367852      6.906231
  N      -2.063585     -1.530629      6.155510
  C      -1.334934     -2.635552      5.565751
  C      -1.580643     -4.069693      6.127081
  C      -1.918890     -4.022194      7.632759
  C      -0.767391     -3.529664      8.521017
  C       0.556417     -4.294231      8.260163
  C       0.378272     -5.402382      7.220709
  C      -0.224666     -4.850139      5.926249
  H       1.647691      0.661535      3.443551
  H       1.772827      0.547540      1.671554
  H       0.592978     -0.449783      2.551149
  H      -0.534269      1.541788      1.432672
  H       0.519144      2.633029      2.338350
  H      -1.680376      2.510375      3.423239
  H      -0.446446      1.758979      4.493747
  H      -2.788827     -1.600731      3.387227
  H      -4.866910     -0.532909      1.625381
  H      -5.284984     -1.803097      2.792838
  H      -5.217847     -4.101215      0.601929
  H      -6.066543     -2.583365      0.852623
  H      -6.017544     -2.987896     -1.541942
  H      -4.274390     -3.263897     -1.538589
  H      -4.838417     -0.937435     -2.326481
  H      -5.674147     -0.634219     -0.805564
  H      -3.649454      0.190590     -0.030192
  H      -2.760026     -0.498140     -1.382686
  H      -2.478727     -2.606695     -0.344343
  H      -2.057536     -1.418388      0.883836
  H     -11.291735     -0.128880      8.964758
  H     -10.737087     -0.905764     10.463732
  H     -12.445227     -1.012702      9.986621
  H     -11.820853     -2.407650      7.986743
  H     -11.266527     -3.178218      9.480945
  H      -8.968091     -2.232908      9.121167
  H      -9.521151     -1.474429      7.607923
  H      -9.006748     -5.498874      6.420881
  H      -6.817292     -6.402164      5.930311
  H      -6.143952     -4.767863      6.075985
  H      -7.794680     -7.191486      3.782016
  H      -9.020500     -5.973043      4.072874
  H      -8.991335     -6.683637      1.669335
  H      -7.320856     -6.153914      1.527764
  H      -8.069492     -4.059398      0.971705
  H      -9.744475     -4.522574      1.273221
  H      -9.590709     -3.903676      3.623746
  H      -8.918266     -2.573034      2.689096
  H      -7.530339     -3.098644      4.645465
  H      -6.621363     -3.306309      3.146363
  H      -3.198213      4.754496      8.469613
  H      -1.614934      4.509033      7.704180
  H      -1.926456      3.857801      9.327802
  H      -3.661981      2.284143      8.359914
  H      -3.346323      2.928916      6.741285
  H      -1.292512      1.474096      8.507855
  H      -0.968897      2.128589      6.885885
  H      -4.378268     -2.677413      6.049063
  H      -0.278076     -2.374930      5.695403
  H      -1.536856     -2.691939      4.480217
  H      -2.802562     -3.382603      7.775940
  H      -2.217851     -5.035997      7.941830
  H      -0.609664     -2.455486      8.355263
  H      -1.068147     -3.636384      9.574523
  H       0.952251     -4.716634      9.195971
  H       1.320114     -3.591895      7.888142
  H      -0.267771     -6.199027      7.628161
  H       1.348306     -5.876595      7.001652
  H      -0.362128     -5.664859      5.206918
  H       0.516866     -4.179966      5.460995
  N      -4.858654     -2.595479      5.148251
  H      -5.849487     -2.678680      5.406068
  H      -4.732847     -1.629170      4.815642
  H      -3.010057     -1.324361      5.860889
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.460158296912
  N      -3.301985     -3.554756      2.111935
  C      -2.533361     -4.500363      1.282164
  C      -1.985726     -5.635515      2.124809
  N      -3.017223     -6.116619      3.070440
  C      -4.110694     -6.861047      2.408171
  C      -5.338895     -6.836231      3.297530
  N      -5.633974     -5.444381      3.661313
  Mo     -3.973094     -4.300070      3.870871
  N      -2.700830     -4.721975      5.395183
  C      -2.789421     -6.180064      5.535480
  C      -2.439758     -6.883543      4.213818
  H      -3.807976     -6.479402      5.843864
  H      -2.122614     -6.564244      6.329627
  H      -2.820932     -7.917363      4.200708
  H      -1.350582     -6.937558      4.076908
  H      -6.147819     -7.319910      2.725776
  H      -5.171663     -7.484352      4.185085
  H      -4.346687     -6.343289      1.468017
  H      -3.798070     -7.896676      2.174780
  H      -1.661306     -4.023612      0.800346
  H      -3.149648     -4.900948      0.448055
  H      -1.159098     -5.260261      2.743798
  H      -1.598652     -6.449776      1.478911
  C       1.090955      0.593728      2.436530
  C       0.032503      1.692889      2.362307
  C      -0.927528      1.682210      3.541330
  O      -1.651790      0.429835      3.611020
  C      -2.845368      0.382554      2.945974
  O      -3.358747      1.329103      2.361932
  N      -3.385530     -0.866477      3.084400
  C      -4.421869     -1.364400      2.197648
  C      -3.899031     -2.473007      1.263790
  C      -5.119910     -3.018662      0.450556
  C      -5.111381     -2.628864     -1.030591
  C      -4.842887     -1.129374     -1.180587
  C      -3.461678     -0.739830     -0.595707
  C      -2.871863     -1.846895      0.292249
  C     -11.439982     -1.092367      9.651287
  C     -11.130568     -2.374450      8.879224
  C      -9.720617     -2.354463      8.321707
  O      -9.506524     -3.599122      7.613677
  C      -8.282003     -3.727665      7.023733
  O      -7.400592     -2.869872      7.071038
  N      -8.188907     -4.923005      6.387307
  C      -6.996196     -5.342261      5.675418
  C      -7.022858     -5.173103      4.133046
  C      -8.077867     -6.135730      3.544363
  C      -8.279410     -5.935735      2.039275
  C      -8.727905     -4.492205      1.700028
  C      -8.735807     -3.604611      2.944268
  C      -7.438489     -3.719349      3.745653
  C      -2.353236      4.067261      8.232131
  C      -2.870773      2.759682      7.635401
  C      -1.760620      1.734403      7.515568
  O      -2.319545      0.537404      6.929776
  C      -1.419350     -0.463402      6.688799
  O      -0.221668     -0.387768      6.936211
  N      -2.067267     -1.544103      6.161081
  C      -1.330963     -2.653058      5.585250
  C      -1.592034     -4.083191      6.144413
  C      -1.941198     -4.028811      7.647560
  C      -0.796237     -3.540823      8.547051
  C       0.536665     -4.286034      8.278978
  C       0.366088     -5.405744      7.251591
  C      -0.241007     -4.871690      5.951589
  H       1.693176      0.689341      3.352994
  H       1.773655      0.637772      1.576293
  H       0.628033     -0.403145      2.448581
  H      -0.550108      1.611350      1.430730
  H       0.516565      2.683899      2.341719
  H      -1.649952      2.507548      3.482556
  H      -0.382973      1.734648      4.494985
  H      -2.742642     -1.606804      3.375378
  H      -4.813071     -0.521270      1.615920
  H      -5.250859     -1.780670      2.788714
  H      -5.169668     -4.110974      0.571498
  H      -6.045379     -2.627975      0.908180
  H      -6.075461     -2.897038     -1.491222
  H      -4.340347     -3.202875     -1.571536
  H      -4.911115     -0.823931     -2.235601
  H      -5.643093     -0.582922     -0.653259
  H      -3.542628      0.200900     -0.032652
  H      -2.748830     -0.548679     -1.412998
  H      -2.475453     -2.633877     -0.362037
  H      -2.014271     -1.460600      0.865844
  H     -11.351166     -0.206377      9.004789
  H     -10.748070     -0.960174     10.496703
  H     -12.461745     -1.111825     10.053961
  H     -11.844251     -2.502356      8.049918
  H     -11.242439     -3.251506      9.536333
  H      -8.973624     -2.263166      9.126133
  H      -9.571463     -1.513978      7.626341
  H      -9.005412     -5.524537      6.413089
  H      -6.804069     -6.400979      5.916769
  H      -6.152104     -4.756831      6.060421
  H      -7.810643     -7.177986      3.771021
  H      -9.033840     -5.959177      4.064109
  H      -9.011980     -6.666714      1.663691
  H      -7.333394     -6.158955      1.522659
  H      -8.044382     -4.058764      0.953316
  H      -9.728222     -4.495154      1.241285
  H      -9.588227     -3.878707      3.589551
  H      -8.898646     -2.552808      2.660975
  H      -7.550429     -3.091885      4.641442
  H      -6.608422     -3.297097      3.159674
  H      -3.161065      4.806487      8.319500
  H      -1.564316      4.507124      7.603444
  H      -1.931441      3.908192      9.235959
  H      -3.674991      2.344882      8.263937
  H      -3.303842      2.938072      6.638308
  H      -1.328128      1.490120      8.499384
  H      -0.941203      2.099530      6.876219
  H      -4.407421     -2.669454      6.049442
  H      -0.275404     -2.398300      5.733220
  H      -1.515723     -2.710791      4.496050
  H      -2.822329     -3.383628      7.779905
  H      -2.249706     -5.039142      7.958664
  H      -0.647738     -2.461750      8.401581
  H      -1.099177     -3.670068      9.597616
  H       0.948553     -4.692324      9.214688
  H       1.285393     -3.573940      7.893715
  H      -0.277432     -6.201479      7.665302
  H       1.337887     -5.877833      7.036021
  H      -0.386933     -5.700137      5.250259
  H       0.499948     -4.214063      5.467616
  N      -4.864635     -2.580451      5.137196
  H      -5.863561     -2.648743      5.365418
  H      -4.716225     -1.618019      4.802948
  H      -3.007922     -1.336570      5.848740
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.460490896196
  N      -3.291618     -3.564153      2.119076
  C      -2.517687     -4.510072      1.294266
  C      -1.984098     -5.650831      2.139509
  N      -3.026027     -6.127003      3.076366
  C      -4.119763     -6.865152      2.406377
  C      -5.352656     -6.834747      3.289330
  N      -5.643285     -5.441093      3.651258
  Mo     -3.976680     -4.306558      3.873130
  N      -2.711796     -4.736298      5.400879
  C      -2.811883     -6.193536      5.542774
  C      -2.460127     -6.898729      4.222850
  H      -3.833410     -6.486350      5.846962
  H      -2.149917     -6.581503      6.339446
  H      -2.848951     -7.929601      4.207358
  H      -1.370477     -6.960660      4.090935
  H      -6.160871     -7.316016      2.714041
  H      -5.192289     -7.482778      4.178177
  H      -4.348327     -6.346316      1.464851
  H      -3.811878     -7.902125      2.172762
  H      -1.638900     -4.034138      0.823886
  H      -3.126425     -4.905191      0.452441
  H      -1.159925     -5.282050      2.765579
  H      -1.597230     -6.466652      1.495757
  C       1.105998      0.652867      2.364631
  C       0.029441      1.736896      2.348026
  C      -0.898831      1.679957      3.551022
  O      -1.607156      0.418134      3.604389
  C      -2.810613      0.375690      2.957537
  O      -3.333801      1.327935      2.391745
  N      -3.346627     -0.875921      3.086492
  C      -4.389504     -1.364302      2.202169
  C      -3.875354     -2.477674      1.268523
  C      -5.098153     -3.009105      0.449890
  C      -5.123156     -2.552058     -1.012886
  C      -4.829467     -1.053232     -1.100997
  C      -3.412552     -0.727097     -0.568702
  C      -2.840912     -1.863234      0.297387
  C     -11.430312     -1.131233      9.693122
  C     -11.121224     -2.408834      8.913586
  C      -9.715237     -2.382207      8.346927
  O      -9.502107     -3.623309      7.632087
  C      -8.279356     -3.746865      7.037660
  O      -7.396793     -2.891181      7.092546
  N      -8.190231     -4.935231      6.386770
  C      -6.997736     -5.347113      5.668830
  C      -7.031385     -5.170143      4.126693
  C      -8.089642     -6.129073      3.539690
  C      -8.294759     -5.935916      2.035115
  C      -8.720264     -4.486928      1.687414
  C      -8.737348     -3.597520      2.930965
  C      -7.445920     -3.714927      3.743875
  C      -2.373436      4.077356      8.130801
  C      -2.879666      2.760588      7.543394
  C      -1.772036      1.728471      7.476305
  O      -2.323356      0.523624      6.898777
  C      -1.421295     -0.478986      6.677246
  O      -0.226281     -0.401416      6.937443
  N      -2.065665     -1.563210      6.153622
  C      -1.326858     -2.678703      5.594760
  C      -1.605272     -4.103822      6.157375
  C      -1.967962     -4.043273      7.656890
  C      -0.836246     -3.544049      8.566528
  C       0.512747     -4.256457      8.289532
  C       0.350028     -5.403702      7.292682
  C      -0.260304     -4.905680      5.979622
  H       1.733596      0.735388      3.265106
  H       1.762221      0.728917      1.486191
  H       0.657410     -0.350829      2.363929
  H      -0.576192      1.669586      1.430244
  H       0.497164      2.735920      2.340624
  H      -1.631150      2.498499      3.534182
  H      -0.329545      1.712714      4.491027
  H      -2.701209     -1.617810      3.367042
  H      -4.773674     -0.517290      1.622202
  H      -5.222819     -1.773409      2.792998
  H      -5.124559     -4.106537      0.518084
  H      -6.022729     -2.662092      0.942244
  H      -6.104445     -2.782676     -1.457129
  H      -4.378446     -3.114007     -1.601516
  H      -4.943112     -0.689717     -2.133396
  H      -5.589767     -0.519709     -0.505426
  H      -3.430199      0.215935     -0.003886
  H      -2.722826     -0.568927     -1.412453
  H      -2.471172     -2.650515     -0.372454
  H      -1.967448     -1.508886      0.868056
  H     -11.348368     -0.241804      9.050468
  H     -10.734648     -1.000056     10.535563
  H     -12.449779     -1.156160     10.101382
  H     -11.839675     -2.534936      8.088061
  H     -11.227509     -3.289063      9.567323
  H      -8.962424     -2.291685      9.145899
  H      -9.573466     -1.538004      7.654289
  H      -9.003111     -5.541274      6.415467
  H      -6.798185     -6.405313      5.903600
  H      -6.155238     -4.758139      6.053248
  H      -7.828472     -7.173064      3.768570
  H      -9.043034     -5.945212      4.061713
  H      -9.040906     -6.658438      1.670881
  H      -7.354584     -6.175299      1.515448
  H      -8.019226     -4.061810      0.952529
  H      -9.712387     -4.477259      1.211282
  H      -9.596861     -3.866036      3.568917
  H      -8.892449     -2.545363      2.644605
  H      -7.564318     -3.091825      4.641661
  H      -6.611950     -3.292881      3.163009
  H      -3.179181      4.822478      8.178411
  H      -1.562607      4.500264      7.518530
  H      -1.984226      3.936360      9.150349
  H      -3.706134      2.363266      8.153928
  H      -3.281011      2.922613      6.530347
  H      -1.369745      1.500466      8.476731
  H      -0.932962      2.076902      6.854117
  H      -4.435597     -2.667795      6.055423
  H      -0.272336     -2.427317      5.755809
  H      -1.497976     -2.742424      4.503928
  H      -2.854529     -3.403329      7.778123
  H      -2.273630     -5.054320      7.968691
  H      -0.709577     -2.460003      8.438779
  H      -1.140257     -3.697976      9.613439
  H       0.955308     -4.627358      9.226004
  H       1.233403     -3.533855      7.871679
  H      -0.289770     -6.191971      7.726169
  H       1.324478     -5.875551      7.088790
  H      -0.414909     -5.755350      5.305356
  H       0.480376     -4.266223      5.471951
  N      -4.868252     -2.578160      5.130158
  H      -5.873020     -2.638172      5.331994
  H      -4.704095     -1.617128      4.799276
  H      -3.002794     -1.359432      5.830207
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.460787432071
  N      -3.279097     -3.573789      2.127927
  C      -2.498612     -4.522110      1.310981
  C      -1.983981     -5.668820      2.161659
  N      -3.041828     -6.137374      3.083966
  C      -4.134367     -6.864129      2.398785
  C      -5.376814     -6.826752      3.268517
  N      -5.660832     -5.431051      3.630118
  Mo     -3.986137     -4.312386      3.874298
  N      -2.731983     -4.750600      5.409355
  C      -2.852965     -6.206675      5.552798
  C      -2.497082     -6.916643      4.236499
  H      -3.880744     -6.486089      5.846924
  H      -2.203152     -6.602990      6.355233
  H      -2.900555     -7.941866      4.217529
  H      -1.407197     -6.993997      4.114249
  H      -6.182700     -7.301806      2.684350
  H      -5.229485     -7.476331      4.158331
  H      -4.349228     -6.340940      1.456130
  H      -3.833134     -7.902415      2.162396
  H      -1.611852     -4.047917      0.854071
  H      -3.098304     -4.912202      0.461169
  H      -1.164931     -5.307210      2.798263
  H      -1.595543     -6.487420      1.522792
  C       1.096956      0.713835      2.292264
  C       0.012074      1.788422      2.353719
  C      -0.872949      1.677409      3.585343
  O      -1.566214      0.407137      3.620742
  C      -2.776679      0.369130      2.985663
  O      -3.308707      1.327803      2.439056
  N      -3.304553     -0.887461      3.094020
  C      -4.351080     -1.365017      2.207367
  C      -3.843619     -2.482034      1.273140
  C      -5.062541     -3.001508      0.443440
  C      -5.108057     -2.505113     -1.007690
  C      -4.781162     -1.012963     -1.072450
  C      -3.349879     -0.732241     -0.561179
  C      -2.796821     -1.881023      0.305694
  C     -11.397701     -1.170276      9.749995
  C     -11.095717     -2.442520      8.959070
  C      -9.694119     -2.414739      8.382539
  O      -9.488754     -3.651274      7.656902
  C      -8.269184     -3.773305      7.055711
  O      -7.380838     -2.924962      7.123046
  N      -8.191032     -4.951391      6.384502
  C      -7.001678     -5.356343      5.654457
  C      -7.047451     -5.163142      4.113604
  C      -8.109750     -6.115389      3.525822
  C      -8.324738     -5.920562      2.023869
  C      -8.729799     -4.464347      1.679532
  C      -8.751500     -3.579137      2.927609
  C      -7.460723     -3.704176      3.743438
  C      -2.409532      4.081313      8.035346
  C      -2.897581      2.752240      7.458317
  C      -1.787267      1.721541      7.436305
  O      -2.327573      0.507198      6.867143
  C      -1.424407     -0.498333      6.669115
  O      -0.232740     -0.419484      6.944633
  N      -2.066349     -1.585695      6.152070
  C      -1.324875     -2.706977      5.609020
  C      -1.623383     -4.126822      6.170786
  C      -1.991563     -4.059511      7.668443
  C      -0.871164     -3.535953      8.578007
  C       0.496361     -4.204005      8.284118
  C       0.346638     -5.385033      7.325354
  C      -0.281626     -4.936461      6.002840
  H       1.764857      0.777135      3.164783
  H       1.711005      0.820265      1.386919
  H       0.655031     -0.292944      2.284004
  H      -0.625496      1.747048      1.456427
  H       0.469885      2.791878      2.366133
  H      -1.612664      2.488637      3.621239
  H      -0.270452      1.685033      4.505072
  H      -2.656390     -1.629524      3.366416
  H      -4.724939     -0.511789      1.630868
  H      -5.191877     -1.766158      2.794032
  H      -5.069179     -4.101269      0.474289
  H      -5.987957     -2.688309      0.955177
  H      -6.103623     -2.704663     -1.434773
  H      -4.389840     -3.069747     -1.626181
  H      -4.903267     -0.626761     -2.095580
  H      -5.517942     -0.473773     -0.453640
  H      -3.329181      0.213706     -0.000652
  H      -2.670207     -0.598650     -1.417310
  H      -2.436985     -2.672683     -0.365232
  H      -1.917429     -1.543841      0.877987
  H     -11.317212     -0.275646      9.114414
  H     -10.698417     -1.046616     10.590542
  H     -12.415292     -1.196575     10.162946
  H     -11.819935     -2.560374      8.137266
  H     -11.201516     -3.327162      9.606854
  H      -8.933650     -2.330878      9.174710
  H      -9.556483     -1.565515      7.694853
  H      -9.002105     -5.559525      6.415434
  H      -6.796252     -6.415541      5.875217
  H      -6.158707     -4.767584      6.039966
  H      -7.856366     -7.162856      3.750982
  H      -9.058059     -5.924131      4.054939
  H      -9.085239     -6.632624      1.670328
  H      -7.392311     -6.169904      1.495661
  H      -8.015129     -4.042348      0.956377
  H      -9.715249     -4.439676      1.190055
  H      -9.616256     -3.841212      3.560291
  H      -8.896194     -2.525019      2.642706
  H      -7.575618     -3.089098      4.646883
  H      -6.627382     -3.283724      3.160803
  H      -3.217227      4.825782      8.047560
  H      -1.582656      4.493860      7.437636
  H      -2.048415      3.961019      9.067858
  H      -3.740673      2.365817      8.052521
  H      -3.272630      2.897520      6.432677
  H      -1.409824      1.508884      8.449425
  H      -0.935120      2.060805      6.827903
  H      -4.460164     -2.670670      6.052718
  H      -0.272709     -2.458545      5.790860
  H      -1.472431     -2.773638      4.515235
  H      -2.888454     -3.432338      7.781897
  H      -2.283467     -5.073264      7.984633
  H      -0.777299     -2.446886      8.462376
  H      -1.165282     -3.712885      9.624094
  H       0.977811     -4.529794      9.218452
  H       1.177998     -3.468071      7.826551
  H      -0.276945     -6.168693      7.788618
  H       1.326902     -5.847552      7.127879
  H      -0.445809     -5.809200      5.360794
  H       0.450299     -4.312020      5.465196
  N      -4.875672     -2.575152      5.119963
  H      -5.884114     -2.625413      5.303570
  H      -4.695169     -1.615540      4.793390
  H      -3.000491     -1.384442      5.815197
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.461042727750
  N      -3.272890     -3.577991      2.136601
  C      -2.486636     -4.526403      1.324584
  C      -1.983696     -5.677016      2.177399
  N      -3.050144     -6.142497      3.090680
  C      -4.141014     -6.861879      2.396265
  C      -5.389286     -6.822017      3.257977
  N      -5.671152     -5.425921      3.620621
  Mo     -3.992021     -4.315980      3.878144
  N      -2.746182     -4.761530      5.416277
  C      -2.877962     -6.216457      5.559309
  C      -2.516048     -6.926610      4.244980
  H      -3.909949     -6.488712      5.844775
  H      -2.237271     -6.617568      6.366932
  H      -2.924011     -7.950051      4.220989
  H      -1.425728     -7.007743      4.130182
  H      -6.193334     -7.293087      2.668611
  H      -5.248400     -7.472873      4.147772
  H      -4.347772     -6.334336      1.454151
  H      -3.842410     -7.900436      2.157339
  H      -1.595036     -4.052222      0.877753
  H      -3.078660     -4.913191      0.467761
  H      -1.168094     -5.320220      2.821110
  H      -1.593905     -6.496621      1.540601
  C       1.085226      0.724869      2.235089
  C       0.011285      1.805298      2.355933
  C      -0.844460      1.663985      3.605520
  O      -1.535796      0.392332      3.629227
  C      -2.753203      0.362347      3.006789
  O      -3.290406      1.327382      2.476307
  N      -3.279555     -0.895346      3.104015
  C      -4.329216     -1.364244      2.216755
  C      -3.826238     -2.481083      1.281007
  C      -5.041913     -2.990916      0.441362
  C      -5.098303     -2.457707     -0.996927
  C      -4.754621     -0.968885     -1.032415
  C      -3.312433     -0.720850     -0.537914
  C      -2.771772     -1.882731      0.319944
  C     -11.391049     -1.205413      9.790177
  C     -11.089959     -2.473576      8.992384
  C      -9.693022     -2.438063      8.405132
  O      -9.488689     -3.670445      7.671985
  C      -8.272750     -3.785254      7.061058
  O      -7.386664     -2.934557      7.127970
  N      -8.195356     -4.959269      6.383322
  C      -7.006963     -5.358922      5.647453
  C      -7.057116     -5.159812      4.107273
  C      -8.120517     -6.109418      3.518118
  C      -8.338321     -5.915314      2.015789
  C      -8.714287     -4.451984      1.668468
  C      -8.754797     -3.571304      2.918792
  C      -7.471324     -3.698867      3.745263
  C      -2.419970      4.091384      7.950974
  C      -2.901753      2.756732      7.381571
  C      -1.802428      1.714307      7.412197
  O      -2.338233      0.496348      6.847086
  C      -1.434234     -0.512315      6.667381
  O      -0.245531     -0.431526      6.954605
  N      -2.071490     -1.602467      6.150621
  C      -1.325182     -2.726754      5.622387
  C      -1.636802     -4.144285      6.181665
  C      -2.006575     -4.076495      7.678731
  C      -0.893779     -3.534173      8.587671
  C       0.490158     -4.149995      8.262605
  C       0.354613     -5.361838      7.340902
  C      -0.298979     -4.961835      6.014847
  H       1.781540      0.761732      3.086823
  H       1.670566      0.849029      1.313192
  H       0.634120     -0.277662      2.216736
  H      -0.649438      1.793838      1.474733
  H       0.476682      2.804686      2.385946
  H      -1.583079      2.473943      3.676016
  H      -0.220650      1.651414      4.511059
  H      -2.632208     -1.639472      3.371760
  H      -4.697543     -0.505863      1.643904
  H      -5.173705     -1.761857      2.800032
  H      -5.033450     -4.091291      0.439544
  H      -5.967934     -2.703804      0.966802
  H      -6.100367     -2.637560     -1.417548
  H      -4.391975     -3.014404     -1.636183
  H      -4.886287     -0.558323     -2.044631
  H      -5.474789     -0.434170     -0.390607
  H      -3.264403      0.222862      0.025182
  H      -2.641626     -0.598826     -1.402927
  H      -2.420829     -2.673705     -0.356494
  H      -1.888634     -1.559362      0.894488
  H     -11.317518     -0.308015      9.157624
  H     -10.686902     -1.082568     10.626846
  H     -12.405885     -1.236926     10.209476
  H     -11.819947     -2.591237      8.175661
  H     -11.187664     -3.360831      9.637891
  H      -8.925995     -2.354762      9.190834
  H      -9.564816     -1.585323      7.719918
  H      -9.003377     -5.571368      6.418570
  H      -6.798692     -6.418922      5.861564
  H      -6.165051     -4.770275      6.035268
  H      -7.872801     -7.157871      3.744048
  H      -9.067557     -5.911962      4.047837
  H      -9.117400     -6.611589      1.671445
  H      -7.416383     -6.187462      1.480822
  H      -7.974793     -4.035918      0.967055
  H      -9.685858     -4.411008      1.152986
  H      -9.627990     -3.832626      3.539552
  H      -8.892927     -2.516198      2.633712
  H      -7.595425     -3.093614      4.654772
  H      -6.636051     -3.269920      3.172259
  H      -3.220373      4.843294      7.924121
  H      -1.569916      4.485574      7.373810
  H      -2.094069      3.986469      8.996889
  H      -3.768175      2.388947      7.953532
  H      -3.239954      2.887928      6.341165
  H      -1.459835      1.513848      8.440000
  H      -0.928912      2.034835      6.824526
  H      -4.489368     -2.670838      6.057753
  H      -0.275556     -2.479702      5.821424
  H      -1.453812     -2.795963      4.526500
  H      -2.913139     -3.462705      7.789975
  H      -2.283822     -5.093972      7.996083
  H      -0.836680     -2.440679      8.496784
  H      -1.169631     -3.746026      9.632316
  H       1.019211     -4.426822      9.187007
  H       1.121031     -3.399158      7.758885
  H      -0.247028     -6.143602      7.834819
  H       1.341692     -5.809585      7.143426
  H      -0.475845     -5.856810      5.407809
  H       0.421143     -4.355807      5.441363
  N      -4.883895     -2.574943      5.114827
  H      -5.895743     -2.619142      5.277949
  H      -4.691580     -1.615996      4.792671
  H      -3.002062     -1.405453      5.803738
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.461374532436
  N      -3.263302     -3.570385      2.146085
  C      -2.469418     -4.517837      1.339364
  C      -1.978982     -5.672659      2.193456
  N      -3.054875     -6.136295      3.095360
  C      -4.140742     -6.847398      2.387446
  C      -5.398579     -6.807193      3.235180
  N      -5.680278     -5.412066      3.602430
  Mo     -3.997902     -4.311583      3.880282
  N      -2.764530     -4.762920      5.425885
  C      -2.906298     -6.217009      5.562885
  C      -2.533537     -6.925987      4.251031
  H      -3.944045     -6.481550      5.833933
  H      -2.279377     -6.625037      6.378250
  H      -2.944611     -7.948176      4.219071
  H      -1.442692     -7.009203      4.147346
  H      -6.198475     -7.270746      2.635332
  H      -5.268076     -7.462355      4.123341
  H      -4.335635     -6.314011      1.446114
  H      -3.842751     -7.885690      2.145878
  H      -1.573208     -4.042172      0.904585
  H      -3.051900     -4.901310      0.474101
  H      -1.167528     -5.321219      2.845415
  H      -1.586957     -6.492600      1.558229
  C       1.085274      0.695524      2.214324
  C       0.037755      1.795127      2.382812
  C      -0.802274      1.638415      3.642279
  O      -1.505537      0.373088      3.655701
  C      -2.724495      0.356934      3.034107
  O      -3.258357      1.330984      2.516345
  N      -3.254466     -0.899273      3.116216
  C      -4.308185     -1.356045      2.228540
  C      -3.811937     -2.470875      1.289828
  C      -5.025612     -2.980503      0.449690
  C      -5.090107     -2.444562     -0.987591
  C      -4.739195     -0.957963     -1.037981
  C      -3.302314     -0.710270     -0.528900
  C      -2.758410     -1.870192      0.328439
  C     -11.377157     -1.242783      9.833525
  C     -11.074841     -2.508909      9.032884
  C      -9.687658     -2.458881      8.423975
  O      -9.482607     -3.687917      7.685318
  C      -8.272548     -3.792141      7.059155
  O      -7.392953     -2.933849      7.117576
  N      -8.193100     -4.963982      6.379678
  C      -7.007507     -5.356204      5.634385
  C      -7.065611     -5.152775      4.095509
  C      -8.129385     -6.104676      3.510218
  C      -8.365293     -5.909694      2.008938
  C      -8.711736     -4.439174      1.663292
  C      -8.769078     -3.564929      2.916300
  C      -7.486376     -3.691507      3.741988
  C      -2.439140      4.113083      7.856171
  C      -2.916675      2.770117      7.304208
  C      -1.834243      1.713207      7.399924
  O      -2.364361      0.490484      6.840683
  C      -1.458105     -0.520375      6.680758
  O      -0.273364     -0.436491      6.982053
  N      -2.086528     -1.614859      6.160853
  C      -1.328125     -2.737610      5.647244
  C      -1.652098     -4.156506      6.193418
  C      -2.015952     -4.098016      7.692164
  C      -0.904082     -3.545596      8.598653
  C       0.492137     -4.099137      8.229304
  C       0.379547     -5.331805      7.330676
  C      -0.320126     -4.982199      6.013147
  H       1.802574      0.697013      3.049618
  H       1.651503      0.829074      1.281909
  H       0.611534     -0.295890      2.184240
  H      -0.638468      1.820095      1.513784
  H       0.524358      2.783297      2.431305
  H      -1.531016      2.455149      3.736237
  H      -0.166684      1.602990      4.539051
  H      -2.614290     -1.648090      3.386489
  H      -4.669566     -0.489952      1.661932
  H      -5.156607     -1.750800      2.807047
  H      -5.004694     -4.080754      0.438386
  H      -5.950229     -2.703955      0.983330
  H      -6.095132     -2.623321     -1.401506
  H      -4.388036     -3.005204     -1.628315
  H      -4.851603     -0.566657     -2.059921
  H      -5.465572     -0.405905     -0.418325
  H      -3.262491      0.229474      0.042238
  H      -2.626707     -0.575274     -1.388417
  H      -2.406710     -2.661723     -0.346884
  H      -1.875282     -1.542137      0.899907
  H     -11.320891     -0.345533      9.198939
  H     -10.662580     -1.112155     10.660225
  H     -12.385699     -1.283908     10.266864
  H     -11.816000     -2.635521      8.227684
  H     -11.152899     -3.396016      9.681327
  H      -8.908230     -2.368631      9.196320
  H      -9.580463     -1.604524      7.737142
  H      -8.996825     -5.581566      6.422588
  H      -6.795805     -6.417438      5.840773
  H      -6.167124     -4.768103      6.024773
  H      -7.881293     -7.152615      3.734394
  H      -9.072286     -5.905470      4.047557
  H      -9.170644     -6.584926      1.682973
  H      -7.464370     -6.211148      1.454532
  H      -7.947748     -4.028148      0.985150
  H      -9.668565     -4.381088      1.122389
  H      -9.646333     -3.828912      3.529597
  H      -8.905473     -2.509202      2.631848
  H      -7.610545     -3.095036      4.658337
  H      -6.656117     -3.252739      3.170150
  H      -3.229127      4.872823      7.782743
  H      -1.564536      4.482826      7.300022
  H      -2.151473      4.031760      8.915473
  H      -3.808636      2.427434      7.851974
  H      -3.211769      2.878577      6.247919
  H      -1.534329      1.528946      8.443872
  H      -0.935747      2.009445      6.837535
  H      -4.514726     -2.675499      6.052796
  H      -0.284751     -2.490305      5.877463
  H      -1.421758     -2.801965      4.547318
  H      -2.930690     -3.497116      7.808134
  H      -2.278705     -5.120831      8.004853
  H      -0.886893     -2.448951      8.545918
  H      -1.150351     -3.803542      9.640545
  H       1.067664     -4.333565      9.137575
  H       1.065955     -3.326706      7.690969
  H      -0.179773     -6.123990      7.856391
  H       1.376983     -5.747586      7.116650
  H      -0.519263     -5.898641      5.447164
  H       0.377464     -4.397446      5.391252
  N      -4.896308     -2.572085      5.106493
  H      -5.909782     -2.610082      5.259498
  H      -4.694649     -1.612257      4.792749
  H      -3.010633     -1.423375      5.797485
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.461674671565
  N      -3.254459     -3.570022      2.153040
  C      -2.457683     -4.518215      1.350681
  C      -1.980926     -5.678095      2.205107
  N      -3.067313     -6.139008      3.095966
  C      -4.150665     -6.838754      2.374397
  C      -5.414542     -6.797374      3.212012
  N      -5.691828     -5.403647      3.586138
  Mo     -4.005224     -4.312136      3.879673
  N      -2.782667     -4.772287      5.430634
  C      -2.939406     -6.225095      5.563353
  C      -2.563054     -6.936981      4.253209
  H      -3.983124     -6.477999      5.823124
  H      -2.326596     -6.640470      6.385873
  H      -2.984690     -7.954595      4.215076
  H      -1.472504     -7.031291      4.158449
  H      -6.213374     -7.251496      2.603641
  H      -5.293142     -7.459377      4.096677
  H      -4.334804     -6.297157      1.435644
  H      -3.856153     -7.877182      2.129127
  H      -1.555763     -4.044317      0.925528
  H      -3.033538     -4.896438      0.478252
  H      -1.173032     -5.333919      2.865498
  H      -1.587937     -6.497915      1.570099
  C       1.093647      0.704141      2.187830
  C       0.050078      1.801792      2.388268
  C      -0.771516      1.628535      3.658055
  O      -1.479047      0.365428      3.664190
  C      -2.699636      0.356635      3.045827
  O      -3.234028      1.336497      2.539610
  N      -3.230597     -0.899346      3.119816
  C      -4.285418     -1.349550      2.231215
  C      -3.790069     -2.465371      1.294937
  C      -4.998236     -2.967048      0.443443
  C      -5.056533     -2.403023     -0.983210
  C      -4.696924     -0.917492     -1.004030
  C      -3.252699     -0.695557     -0.500570
  C      -2.725392     -1.871070      0.342853
  C     -11.359605     -1.292131      9.898124
  C     -11.057036     -2.550598      9.085492
  C      -9.681551     -2.480412      8.452075
  O      -9.475770     -3.702300      7.702383
  C      -8.272708     -3.792188      7.059552
  O      -7.402123     -2.923947      7.106372
  N      -8.189111     -4.962582      6.378860
  C      -7.007316     -5.346982      5.625294
  C      -7.074120     -5.145326      4.087220
  C      -8.141165     -6.100857      3.511884
  C      -8.399461     -5.909984      2.012146
  C      -8.715640     -4.435053      1.659688
  C      -8.780994     -3.560125      2.910233
  C      -7.500579     -3.684849      3.737857
  C      -2.456854      4.125634      7.745547
  C      -2.933519      2.774729      7.214709
  C      -1.867835      1.707290      7.372521
  O      -2.390773      0.476701      6.824470
  C      -1.479296     -0.533167      6.681129
  O      -0.297944     -0.443422      6.992951
  N      -2.097611     -1.635371      6.164453
  C      -1.329425     -2.758920      5.665774
  C      -1.667989     -4.175943      6.204222
  C      -2.036717     -4.117436      7.701947
  C      -0.931313     -3.554031      8.612709
  C       0.476568     -4.047939      8.212250
  C       0.396472     -5.299960      7.338083
  C      -0.338205     -5.004697      6.025512
  H       1.820899      0.689258      3.014312
  H       1.649381      0.853881      1.251543
  H       0.618419     -0.285997      2.145104
  H      -0.639428      1.840520      1.530272
  H       0.538586      2.788590      2.444334
  H      -1.495781      2.446470      3.775651
  H      -0.123823      1.575428      4.544950
  H      -2.591409     -1.650522      3.385730
  H      -4.641688     -0.480450      1.665144
  H      -5.136988     -1.742014      2.806969
  H      -4.970771     -4.066443      0.409657
  H      -5.924337     -2.703773      0.980968
  H      -6.060050     -2.570902     -1.405042
  H      -4.351303     -2.952775     -1.629926
  H      -4.812020     -0.505208     -2.017411
  H      -5.413683     -0.370462     -0.368631
  H      -3.196441      0.238274      0.078949
  H      -2.578873     -0.563592     -1.361966
  H      -2.385987     -2.662901     -0.338725
  H      -1.839102     -1.558240      0.917554
  H     -11.323857     -0.391333      9.267100
  H     -10.631852     -1.158129     10.712722
  H     -12.359896     -1.346591     10.348681
  H     -11.811001     -2.682401      8.293208
  H     -11.111433     -3.441863      9.730671
  H      -8.889821     -2.385835      9.211336
  H      -9.597339     -1.621029      7.768455
  H      -8.987696     -5.586301      6.430432
  H      -6.791317     -6.408299      5.829904
  H      -6.166923     -4.757073      6.012090
  H      -7.886624     -7.147106      3.734852
  H      -9.079092     -5.904538      4.058686
  H      -9.231275     -6.564242      1.709049
  H      -7.523122     -6.246140      1.438644
  H      -7.931183     -4.036400      0.997398
  H      -9.660299     -4.363185      1.099552
  H      -9.660236     -3.826289      3.520150
  H      -8.918660     -2.505079      2.623760
  H      -7.629937     -3.094093      4.657814
  H      -6.671591     -3.235747      3.172036
  H      -3.235222      4.891793      7.628176
  H      -1.561399      4.470965      7.207189
  H      -2.202304      4.068817      8.814908
  H      -3.845808      2.455970      7.743316
  H      -3.193046      2.856895      6.146803
  H      -1.605818      1.545532      8.430550
  H      -0.947113      1.979305      6.834185
  H      -4.540585     -2.683365      6.051981
  H      -0.290398     -2.516268      5.919911
  H      -1.396508     -2.822069      4.563072
  H      -2.957901     -3.525600      7.812377
  H      -2.290441     -5.142128      8.015784
  H      -0.950690     -2.456404      8.595349
  H      -1.154375     -3.853045      9.649049
  H       1.086649     -4.237660      9.108065
  H       0.998495     -3.259161      7.645135
  H      -0.124057     -6.101729      7.889782
  H       1.404848     -5.682875      7.114693
  H      -0.547502     -5.945153      5.506724
  H       0.338178     -4.445751      5.357209
  N      -4.907312     -2.572076      5.101305
  H      -5.922998     -2.604693      5.240415
  H      -4.696764     -1.612002      4.794288
  H      -3.017323     -1.449217      5.786130
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.461964322044
  N      -3.248173     -3.558340      2.163526
  C      -2.452804     -4.503015      1.357280
  C      -1.982065     -5.670173      2.204270
  N      -3.072626     -6.132663      3.089919
  C      -4.156549     -6.824835      2.360160
  C      -5.423922     -6.783068      3.191860
  N      -5.697456     -5.391115      3.574728
  Mo     -4.007540     -4.308016      3.883910
  N      -2.793907     -4.782186      5.436794
  C      -2.957392     -6.235107      5.557140
  C      -2.575786     -6.939637      4.243951
  H      -4.004816     -6.484490      5.806712
  H      -2.352969     -6.658047      6.381863
  H      -2.998723     -7.956041      4.197335
  H      -1.484477     -7.035038      4.154066
  H      -6.222988     -7.227961      2.576282
  H      -5.310750     -7.453354      4.071875
  H      -4.334316     -6.278710      1.422988
  H      -3.865573     -7.863730      2.112848
  H      -1.548079     -4.028877      0.937482
  H      -3.027532     -4.873060      0.480609
  H      -1.173276     -5.334639      2.867989
  H      -1.591807     -6.486842      1.563497
  C       1.101439      0.706959      2.167081
  C       0.060247      1.801617      2.393096
  C      -0.740836      1.617814      3.674241
  O      -1.455822      0.359199      3.677613
  C      -2.681187      0.361140      3.068844
  O      -3.214216      1.348094      2.575303
  N      -3.216669     -0.893417      3.136711
  C      -4.274132     -1.336364      2.247312
  C      -3.780988     -2.450760      1.308085
  C      -4.991698     -2.948884      0.458256
  C      -5.040084     -2.391730     -0.971243
  C      -4.676996     -0.906165     -0.999383
  C      -3.235816     -0.681325     -0.481566
  C      -2.713520     -1.861346      0.356323
  C     -11.348332     -1.331103      9.939469
  C     -11.044769     -2.583719      9.118050
  C      -9.672082     -2.504459      8.479422
  O      -9.466280     -3.719807      7.719510
  C      -8.266524     -3.800693      7.069574
  O      -7.399633     -2.928683      7.114327
  N      -8.183160     -4.966005      6.379767
  C      -7.005435     -5.343116      5.618145
  C      -7.077251     -5.132873      4.081423
  C      -8.150828     -6.085802      3.511545
  C      -8.428633     -5.900808      2.013863
  C      -8.691390     -4.419298      1.647385
  C      -8.775657     -3.545181      2.895931
  C      -7.504893     -3.671349      3.737994
  C      -2.471145      4.133241      7.627184
  C      -2.947065      2.772348      7.123488
  C      -1.897660      1.700236      7.348483
  O      -2.412005      0.457722      6.819334
  C      -1.493445     -0.547781      6.687158
  O      -0.314327     -0.451055      7.005308
  N      -2.102978     -1.656791      6.175178
  C      -1.326679     -2.780690      5.688251
  C      -1.678977     -4.196481      6.217118
  C      -2.054824     -4.141839      7.713858
  C      -0.956138     -3.573824      8.633030
  C       0.461834     -4.008609      8.205554
  C       0.413393     -5.272721      7.349553
  C      -0.353934     -5.029410      6.043137
  H       1.831657      0.676033      2.990182
  H       1.654193      0.874013      1.231858
  H       0.626103     -0.282297      2.106701
  H      -0.641833      1.848994      1.545868
  H       0.549575      2.788129      2.451545
  H      -1.458093      2.438344      3.815162
  H      -0.079050      1.548275      4.549328
  H      -2.578008     -1.648465      3.394016
  H      -4.629298     -0.464920      1.684818
  H      -5.125740     -1.730698      2.822158
  H      -4.973545     -4.048327      0.431004
  H      -5.916433     -2.674875      0.993085
  H      -6.040405     -2.560561     -1.399895
  H      -4.330224     -2.946091     -1.608697
  H      -4.779952     -0.503924     -2.018326
  H      -5.398991     -0.350719     -0.377935
  H      -3.188462      0.247793      0.105872
  H      -2.553885     -0.540110     -1.334829
  H      -2.379530     -2.654363     -0.326711
  H      -1.825643     -1.551770      0.930035
  H     -11.318354     -0.426708      9.313348
  H     -10.617238     -1.199545     10.751388
  H     -12.346411     -1.391515     10.394134
  H     -11.801428     -2.713642      8.328093
  H     -11.092525     -3.479040      9.758104
  H      -8.878154     -2.414058      9.237092
  H      -9.592681     -1.639440      7.802500
  H      -8.980548     -5.591113      6.431622
  H      -6.789693     -6.405948      5.816420
  H      -6.162560     -4.757090      6.006356
  H      -7.894358     -7.132210      3.733064
  H      -9.083804     -5.890007      4.066061
  H      -9.295234     -6.522259      1.738823
  H      -7.584124     -6.286688      1.423955
  H      -7.871030     -4.041806      1.016357
  H      -9.611617     -4.323899      1.051640
  H      -9.661774     -3.817195      3.494313
  H      -8.914154     -2.490370      2.609552
  H      -7.644842     -3.083870      4.658205
  H      -6.670333     -3.216904      3.183581
  H      -3.237276      4.903171      7.463268
  H      -1.556460      4.452902      7.105455
  H      -2.248458      4.106008      8.704721
  H      -3.878184      2.479087      7.633995
  H      -3.173774      2.822238      6.046384
  H      -1.673259      1.569602      8.419849
  H      -0.955806      1.947242      6.835529
  H      -4.554195     -2.696477      6.064517
  H      -0.292840     -2.544385      5.966231
  H      -1.365133     -2.837467      4.583127
  H      -2.980155     -3.556141      7.819572
  H      -2.303593     -5.168524      8.025641
  H      -1.008951     -2.476871      8.653593
  H      -1.157420     -3.914478      9.661010
  H       1.098940     -4.161032      9.089431
  H       0.937034     -3.204665      7.619208
  H      -0.068663     -6.083642      7.923925
  H       1.430893     -5.623880      7.116058
  H      -0.573358     -5.993981      5.575780
  H       0.300301     -4.500883      5.328906
  N      -4.914218     -2.576443      5.111146
  H      -5.931109     -2.606191      5.245435
  H      -4.701174     -1.613568      4.814975
  H      -3.019452     -1.475630      5.786869
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.462158316845
  N      -3.250477     -3.548106      2.166208
  C      -2.463591     -4.489423      1.349364
  C      -1.986971     -5.661538      2.185501
  N      -3.071828     -6.127931      3.076912
  C      -4.159751     -6.819879      2.349968
  C      -5.424208     -6.779382      3.185643
  N      -5.693875     -5.389912      3.577351
  Mo     -4.004150     -4.306129      3.885621
  N      -2.790250     -4.790059      5.435087
  C      -2.958530     -6.243552      5.543140
  C      -2.569208     -6.937733      4.226709
  H      -4.009040     -6.492218      5.781004
  H      -2.362881     -6.673831      6.369718
  H      -2.982657     -7.957609      4.175113
  H      -1.476401     -7.022204      4.137789
  H      -6.226741     -7.218071      2.569106
  H      -5.312443     -7.456861      4.060671
  H      -4.340049     -6.273758      1.413477
  H      -3.870622     -7.859117      2.102637
  H      -1.560579     -4.016171      0.924328
  H      -3.046298     -4.853180      0.475487
  H      -1.172159     -5.331255      2.844046
  H      -1.602979     -6.474203      1.536045
  C       1.082817      0.716065      2.173017
  C       0.042107      1.810343      2.401869
  C      -0.750903      1.628246      3.687287
  O      -1.465862      0.369743      3.694283
  C      -2.693322      0.372235      3.090775
  O      -3.228279      1.360787      2.603069
  N      -3.228077     -0.883229      3.156825
  C      -4.283522     -1.325769      2.264185
  C      -3.785430     -2.434172      1.319106
  C      -4.999668     -2.922520      0.466420
  C      -5.019561     -2.382133     -0.969337
  C      -4.665671     -0.893440     -1.001146
  C      -3.237363     -0.649077     -0.450311
  C      -2.716394     -1.837539      0.374110
  C     -11.342184     -1.323077      9.938244
  C     -11.034085     -2.577875      9.121775
  C      -9.662596     -2.494883      8.480523
  O      -9.452664     -3.712578      7.725781
  C      -8.255215     -3.790516      7.072699
  O      -7.392226     -2.914369      7.108541
  N      -8.167295     -4.961005      6.390959
  C      -6.992605     -5.337011      5.626059
  C      -7.069733     -5.129388      4.088938
  C      -8.147941     -6.085256      3.531415
  C      -8.440064     -5.917973      2.034676
  C      -8.659702     -4.437206      1.641309
  C      -8.757926     -3.549143      2.879165
  C      -7.498953     -3.670006      3.740614
  C      -2.480285      4.133419      7.532068
  C      -2.954914      2.762238      7.056008
  C      -1.909055      1.696017      7.321331
  O      -2.417673      0.439317      6.820965
  C      -1.491927     -0.559088      6.688582
  O      -0.311827     -0.455096      7.001004
  N      -2.097258     -1.673367      6.182814
  C      -1.318330     -2.794744      5.695753
  C      -1.675032     -4.210669      6.219767
  C      -2.061835     -4.159404      7.714815
  C      -0.966024     -3.617968      8.655231
  C       0.457145     -4.048291      8.241297
  C       0.420242     -5.290334      7.354900
  C      -0.352667     -5.041831      6.050114
  H       1.801119      0.673230      3.005776
  H       1.648935      0.893544      1.247665
  H       0.607309     -0.272016      2.092332
  H      -0.662541      1.859214      1.556954
  H       0.532910      2.796611      2.458701
  H      -1.467697      2.448072      3.834320
  H      -0.083788      1.558682      4.558340
  H      -2.584871     -1.639073      3.402557
  H      -4.644160     -0.455616      1.703698
  H      -5.131361     -1.728428      2.838888
  H      -5.009138     -4.022309      0.459182
  H      -5.924566     -2.619032      0.985189
  H      -6.008997     -2.559243     -1.419289
  H      -4.293454     -2.939075     -1.585600
  H      -4.750313     -0.500112     -2.025422
  H      -5.405177     -0.339518     -0.399606
  H      -3.219402      0.269452      0.154347
  H      -2.538246     -0.481515     -1.284383
  H      -2.381729     -2.622588     -0.317033
  H      -1.830124     -1.533327      0.953329
  H     -11.319667     -0.421785      9.307407
  H     -10.608790     -1.183562     10.746659
  H     -12.338262     -1.386685     10.396837
  H     -11.791359     -2.715089      8.333659
  H     -11.075742     -3.470804      9.765530
  H      -8.869376     -2.398529      9.238421
  H      -9.586511     -1.631980      7.800650
  H      -8.961750     -5.589033      6.450443
  H      -6.776348     -6.399127      5.827200
  H      -6.146449     -4.751651      6.009004
  H      -7.886735     -7.129768      3.759670
  H      -9.077489     -5.888304      4.090120
  H      -9.331778     -6.515268      1.786225
  H      -7.620720     -6.347171      1.438406
  H      -7.812960     -4.085326      1.030490
  H      -9.559968     -4.331940      1.017756
  H      -9.650431     -3.820184      3.469471
  H      -8.896695     -2.497249      2.583410
  H      -7.652771     -3.078122      4.655372
  H      -6.656172     -3.214911      3.197649
  H      -3.242633      4.901049      7.341732
  H      -1.559763      4.438481      7.011688
  H      -2.267778      4.130302      8.611847
  H      -3.891659      2.483434      7.564578
  H      -3.171894      2.784130      5.976148
  H      -1.696912      1.597498      8.398968
  H      -0.959987      1.927161      6.814844
  H      -4.539006     -2.714226      6.077187
  H      -0.286107     -2.563908      5.980064
  H      -1.346484     -2.841732      4.590029
  H      -2.977335     -3.557911      7.813975
  H      -2.332470     -5.183229      8.018212
  H      -1.014820     -2.520463      8.697840
  H      -1.179223     -3.976685      9.674528
  H       1.074243     -4.229277      9.134035
  H       0.950332     -3.230823      7.690650
  H      -0.052376     -6.117876      7.913394
  H       1.440974     -5.627969      7.115831
  H      -0.572058     -6.010943      5.590961
  H       0.296359     -4.517355      5.328103
  N      -4.911158     -2.584861      5.129529
  H      -5.926589     -2.616292      5.277745
  H      -4.705448     -1.617999      4.841305
  H      -3.012865     -1.493819      5.791334
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.462308614748
  N      -3.245334     -3.543388      2.176252
  C      -2.463203     -4.483765      1.353475
  C      -1.990844     -5.663242      2.182686
  N      -3.077268     -6.129118      3.071983
  C      -4.168075     -6.815285      2.342564
  C      -5.432768     -6.772481      3.178436
  N      -5.698254     -5.382838      3.572155
  Mo     -4.004392     -4.307548      3.890552
  N      -2.796089     -4.808095      5.438308
  C      -2.978248     -6.260623      5.536753
  C      -2.577698     -6.945050      4.219450
  H      -4.033258     -6.503111      5.759048
  H      -2.395492     -6.701288      6.367055
  H      -2.986228     -7.966700      4.159586
  H      -1.483866     -7.022714      4.136584
  H      -6.236417     -7.208520      2.561426
  H      -5.323402     -7.451425      4.052589
  H      -4.346189     -6.266772      1.406954
  H      -3.883353     -7.854828      2.091803
  H      -1.557982     -4.012940      0.930705
  H      -3.048669     -4.839408      0.478467
  H      -1.174065     -5.340126      2.842097
  H      -1.611009     -6.474047      1.528776
  C       1.058544      0.765005      2.121814
  C       0.022167      1.849419      2.410866
  C      -0.732256      1.628213      3.713034
  O      -1.438578      0.364618      3.709378
  C      -2.676650      0.372535      3.127795
  O      -3.221312      1.366722      2.662786
  N      -3.209035     -0.884712      3.183069
  C      -4.268195     -1.318186      2.288663
  C      -3.776049     -2.423083      1.335139
  C      -4.996562     -2.898360      0.483427
  C      -5.016373     -2.358087     -0.952648
  C      -4.651518     -0.872572     -0.986157
  C      -3.223778     -0.633749     -0.434177
  C      -2.706416     -1.826158      0.389897
  C     -11.334518     -1.336427      9.955864
  C     -11.026391     -2.588836      9.135848
  C      -9.653590     -2.506359      8.497493
  O      -9.444074     -3.722480      7.739740
  C      -8.247147     -3.798850      7.086553
  O      -7.382167     -2.925289      7.128735
  N      -8.162497     -4.964811      6.395655
  C      -6.989142     -5.336487      5.624957
  C      -7.072269     -5.122094      4.087684
  C      -8.154704     -6.075246      3.535053
  C      -8.454481     -5.920678      2.039175
  C      -8.617991     -4.439202      1.623904
  C      -8.739568     -3.538517      2.851549
  C      -7.499153     -3.661652      3.741670
  C      -2.490177      4.119294      7.428925
  C      -2.950575      2.737103      6.968738
  C      -1.915539      1.677537      7.294495
  O      -2.414098      0.409417      6.813456
  C      -1.484181     -0.585613      6.691891
  O      -0.305775     -0.476475      7.009204
  N      -2.087534     -1.702882      6.189316
  C      -1.309150     -2.826572      5.710189
  C      -1.681178     -4.239247      6.230674
  C      -2.078957     -4.185718      7.722475
  C      -0.996107     -3.627186      8.667157
  C       0.435334     -4.011003      8.236344
  C       0.420800     -5.276464      7.383270
  C      -0.363858     -5.078721      6.075755
  H       1.797214      0.698680      2.935115
  H       1.600917      0.971966      1.188418
  H       0.582664     -0.221240      2.022424
  H      -0.706045      1.919887      1.587930
  H       0.512329      2.835153      2.481712
  H      -1.449509      2.438995      3.902064
  H      -0.038525      1.542923      4.561806
  H      -2.561986     -1.642094      3.413723
  H      -4.627851     -0.444359      1.733963
  H      -5.116236     -1.722313      2.861987
  H      -5.018699     -3.998209      0.477383
  H      -5.918187     -2.586917      1.002980
  H      -6.009405     -2.525168     -1.398638
  H      -4.300041     -2.922424     -1.573523
  H      -4.734784     -0.478409     -2.010134
  H      -5.388198     -0.315534     -0.384081
  H      -3.202648      0.284511      0.170643
  H      -2.523696     -0.468643     -1.267926
  H      -2.372731     -2.609054     -0.303831
  H      -1.818829     -1.527326      0.970355
  H     -11.310610     -0.432932      9.328238
  H     -10.602616     -1.199839     10.766123
  H     -12.331368     -1.400819     10.412723
  H     -11.782273     -2.721870      8.345588
  H     -11.071919     -3.483914      9.776301
  H      -8.861629     -2.413485      9.257097
  H      -9.574104     -1.641290      7.820650
  H      -8.954800     -5.595273      6.456877
  H      -6.769838     -6.398426      5.820169
  H      -6.141455     -4.752099      6.007084
  H      -7.899378     -7.120572      3.769233
  H      -9.080543     -5.868478      4.096459
  H      -9.372416     -6.486167      1.813446
  H      -7.659618     -6.389799      1.439856
  H      -7.737676     -4.115670      1.046364
  H      -9.488566     -4.316387      0.962570
  H      -9.647378     -3.797108      3.423599
  H      -8.862190     -2.487898      2.544527
  H      -7.671686     -3.074645      4.655925
  H      -6.646012     -3.205101      3.216180
  H      -3.244106      4.883242      7.195086
  H      -1.551952      4.411056      6.933025
  H      -2.314347      4.141068      8.515037
  H      -3.905090      2.472161      7.450786
  H      -3.131898      2.734396      5.882008
  H      -1.737964      1.607918      8.380623
  H      -0.950796      1.893250      6.812493
  H      -4.547085     -2.721462      6.092295
  H      -0.278721     -2.601247      6.006130
  H      -1.323059     -2.871202      4.604187
  H      -3.002424     -3.595245      7.814697
  H      -2.338086     -5.212203      8.026863
  H      -1.075677     -2.532122      8.729223
  H      -1.193618     -4.010662      9.680553
  H       1.075399     -4.147849      9.120967
  H       0.887993     -3.189203      7.657862
  H      -0.035429     -6.097374      7.964013
  H       1.446438     -5.602131      7.148358
  H      -0.586770     -6.067208      5.660009
  H       0.275506     -4.581574      5.326878
  N      -4.908221     -2.586802      5.141591
  H      -5.925107     -2.612005      5.280660
  H      -4.695266     -1.618327      4.863392
  H      -2.999962     -1.525475      5.790793
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.462388116831
  N      -3.251239     -3.539365      2.168816
  C      -2.476278     -4.481238      1.340568
  C      -1.993082     -5.657073      2.169242
  N      -3.070342     -6.124497      3.068288
  C      -4.162898     -6.819559      2.350777
  C      -5.421966     -6.777723      3.195950
  N      -5.691017     -5.386408      3.580492
  Mo     -4.000364     -4.303466      3.886842
  N      -2.787391     -4.799328      5.432950
  C      -2.965698     -6.252284      5.531078
  C      -2.557784     -6.932896      4.215305
  H      -4.020178     -6.498998      5.749454
  H      -2.383806     -6.692060      6.362725
  H      -2.952236     -7.960593      4.156833
  H      -1.463569     -6.994486      4.131320
  H      -6.226929     -7.223788      2.588705
  H      -5.301945     -7.448319      4.074932
  H      -4.350221     -6.276694      1.413534
  H      -3.874789     -7.858773      2.102441
  H      -1.576047     -4.011182      0.906589
  H      -3.071044     -4.840634      0.473408
  H      -1.172846     -5.328018      2.821482
  H      -1.614726     -6.468280      1.515070
  C       1.072013      0.720723      2.106881
  C       0.044162      1.818611      2.376605
  C      -0.718707      1.620167      3.677599
  O      -1.433103      0.360692      3.688122
  C      -2.674050      0.371410      3.112111
  O      -3.216283      1.365030      2.642744
  N      -3.213496     -0.882340      3.178237
  C      -4.276323     -1.315947      2.287503
  C      -3.787546     -2.420174      1.330836
  C      -5.011317     -2.896036      0.483413
  C      -5.028773     -2.371964     -0.958156
  C      -4.668993     -0.886117     -1.003774
  C      -3.245036     -0.635886     -0.450586
  C      -2.722126     -1.820838      0.381991
  C     -11.337373     -1.316763      9.946044
  C     -11.028710     -2.570432      9.128365
  C      -9.656654     -2.488145      8.488556
  O      -9.445670     -3.706793      7.735071
  C      -8.246466     -3.786600      7.086962
  O      -7.380902     -2.913638      7.130567
  N      -8.160709     -4.953919      6.398597
  C      -6.985279     -5.327458      5.630638
  C      -7.066630     -5.121822      4.091246
  C      -8.149224     -6.075676      3.541519
  C      -8.445739     -5.929187      2.043945
  C      -8.598453     -4.450557      1.617228
  C      -8.721685     -3.537951      2.836595
  C      -7.489715     -3.661990      3.739035
  C      -2.529003      4.107220      7.516195
  C      -2.974721      2.728874      7.029035
  C      -1.931913      1.672318      7.339696
  O      -2.420570      0.407939      6.839259
  C      -1.485436     -0.580158      6.704370
  O      -0.307918     -0.469201      7.023719
  N      -2.085925     -1.695095      6.191140
  C      -1.306568     -2.814308      5.704401
  C      -1.673381     -4.229032      6.224848
  C      -2.069975     -4.176487      7.716445
  C      -0.986608     -3.619084      8.659660
  C       0.443548     -4.021144      8.239269
  C       0.419095     -5.282137      7.378061
  C      -0.357225     -5.070174      6.067717
  H       1.808281      0.661237      2.923128
  H       1.617634      0.907555      1.171233
  H       0.587734     -0.262686      2.023330
  H      -0.679143      1.885021      1.549021
  H       0.543157      2.800448      2.437215
  H      -1.431834      2.437767      3.851577
  H      -0.028853      1.543953      4.530562
  H      -2.570073     -1.641763      3.412068
  H      -4.638390     -0.442852      1.732887
  H      -5.122250     -1.720400      2.863840
  H      -5.041856     -3.995986      0.491498
  H      -5.932203     -2.571985      0.996606
  H      -6.021339     -2.543788     -1.403772
  H      -4.312519     -2.941808     -1.574107
  H      -4.753700     -0.498757     -2.030050
  H      -5.409612     -0.329665     -0.405280
  H      -3.229631      0.286799      0.147619
  H      -2.544427     -0.473073     -1.284461
  H      -2.382718     -2.603868     -0.308885
  H      -1.836483     -1.516204      0.962513
  H     -11.316496     -0.414528      9.316488
  H     -10.604357     -1.176849     10.754774
  H     -12.333253     -1.382018     10.404907
  H     -11.785390     -2.705908      8.339225
  H     -11.072996     -3.464260      9.770650
  H      -8.863946     -2.391082      9.246759
  H      -9.579063     -1.625438      7.808410
  H      -8.952624     -5.584902      6.459704
  H      -6.762445     -6.387463      5.831125
  H      -6.139185     -4.738548      6.009422
  H      -7.898522     -7.120397      3.783006
  H      -9.074957     -5.860459      4.100658
  H      -9.366422     -6.490543      1.820074
  H      -7.650521     -6.403519      1.449510
  H      -7.714090     -4.137432      1.040491
  H      -9.465420     -4.328442      0.950813
  H      -9.636814     -3.781844      3.402943
  H      -8.830568     -2.488657      2.519773
  H      -7.670577     -3.075564      4.651719
  H      -6.631736     -3.207124      3.221279
  H      -3.288192      4.868884      7.292174
  H      -1.590780      4.415772      7.030595
  H      -2.359305      4.111303      8.603539
  H      -3.929065      2.447545      7.501853
  H      -3.152636      2.745944      5.941883
  H      -1.756991      1.586673      8.424935
  H      -0.967986      1.902965      6.863082
  H      -4.542209     -2.714405      6.089615
  H      -0.274276     -2.585781      5.993106
  H      -1.329743     -2.856996      4.598951
  H      -2.992722     -3.585037      7.810897
  H      -2.329361     -5.203415      8.018984
  H      -1.056726     -2.522965      8.709563
  H      -1.193207     -3.989485      9.676098
  H       1.072275     -4.174770      9.129408
  H       0.914381     -3.201631      7.672348
  H      -0.049582     -6.101326      7.950615
  H       1.442093     -5.618034      7.145910
  H      -0.580095     -6.053830      5.639885
  H       0.289089     -4.566248      5.329762
  N      -4.905292     -2.580655      5.139976
  H      -5.921849     -2.607146      5.281443
  H      -4.694657     -1.611410      4.862208
  H      -2.997141     -1.516707      5.791646
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.462460223067
  N      -3.255800     -3.542905      2.166819
  C      -2.487626     -4.486249      1.333213
  C      -1.999623     -5.661909      2.159620
  N      -3.072003     -6.130878      3.063453
  C      -4.166400     -6.826096      2.350173
  C      -5.421967     -6.785659      3.200472
  N      -5.689666     -5.394591      3.585313
  Mo     -3.999299     -4.309736      3.886150
  N      -2.783584     -4.807669      5.430248
  C      -2.960721     -6.261106      5.525146
  C      -2.552925     -6.938630      4.207925
  H      -4.014892     -6.508843      5.743071
  H      -2.378745     -6.702901      6.355856
  H      -2.942060     -7.968584      4.148038
  H      -1.459084     -6.993733      4.121726
  H      -6.229207     -7.232861      2.597474
  H      -5.296401     -7.455044      4.079297
  H      -4.357886     -6.281701      1.414560
  H      -3.877639     -7.864507      2.098926
  H      -1.589993     -4.017882      0.892482
  H      -3.089075     -4.845953      0.470650
  H      -1.177401     -5.330944      2.808546
  H      -1.622566     -6.472663      1.504108
  C       1.055035      0.750871      2.132335
  C       0.021423      1.842461      2.405709
  C      -0.744873      1.632341      3.703104
  O      -1.449126      0.367122      3.706279
  C      -2.687329      0.371077      3.125264
  O      -3.234576      1.361946      2.655678
  N      -3.220494     -0.885399      3.188338
  C      -4.281223     -1.319348      2.296017
  C      -3.792558     -2.419218      1.335018
  C      -5.015967     -2.889938      0.484127
  C      -5.027596     -2.364500     -0.956648
  C      -4.672086     -0.877379     -0.995921
  C      -3.252295     -0.624545     -0.435127
  C      -2.727644     -1.812446      0.391125
  C     -11.340797     -1.309456      9.939510
  C     -11.029957     -2.565388      9.126299
  C      -9.660072     -2.480873      8.482239
  O      -9.446681     -3.701995      7.733408
  C      -8.248293     -3.781697      7.083414
  O      -7.384793     -2.906314      7.122409
  N      -8.159629     -4.952637      6.402307
  C      -6.983901     -5.328371      5.635792
  C      -7.065102     -5.127856      4.095530
  C      -8.148051     -6.081045      3.546097
  C      -8.440676     -5.937675      2.046504
  C      -8.574735     -4.459856      1.612764
  C      -8.706966     -3.541781      2.826385
  C      -7.485332     -3.667973      3.741875
  C      -2.499414      4.111241      7.471483
  C      -2.952883      2.730106      6.999317
  C      -1.913318      1.671429      7.312145
  O      -2.409426      0.405289      6.824451
  C      -1.477347     -0.586186      6.694263
  O      -0.299360     -0.475622      7.010870
  N      -2.078503     -1.702272      6.185713
  C      -1.301293     -2.823359      5.701302
  C      -1.671125     -4.236840      6.225101
  C      -2.071285     -4.180036      7.715620
  C      -0.989306     -3.620993      8.659395
  C       0.440502     -4.035350      8.249850
  C       0.413403     -5.296079      7.387618
  C      -0.355819     -5.080926      6.073370
  H       1.792021      0.692325      2.948138
  H       1.598957      0.943485      1.196959
  H       0.575214     -0.234480      2.046033
  H      -0.699692      1.909974      1.576279
  H       0.515632      2.826065      2.473542
  H      -1.465119      2.443554      3.877495
  H      -0.058441      1.558909      4.559087
  H      -2.573559     -1.642474      3.419471
  H      -4.645090     -0.445191      1.743550
  H      -5.125784     -1.726261      2.871230
  H      -5.050734     -3.989998      0.492689
  H      -5.937876     -2.561534      0.993220
  H      -6.018264     -2.536775     -1.406596
  H      -4.308348     -2.931834     -1.571628
  H      -4.753957     -0.485775     -2.020708
  H      -5.417715     -0.326626     -0.397834
  H      -3.243656      0.294020      0.169876
  H      -2.548315     -0.452402     -1.264422
  H      -2.386182     -2.590127     -0.304743
  H      -1.842811     -1.510936      0.974421
  H     -11.324759     -0.409723      9.306204
  H     -10.606241     -1.163553     10.745847
  H     -12.335279     -1.376349     10.401166
  H     -11.788558     -2.707121      8.340102
  H     -11.068936     -3.456611      9.772590
  H      -8.865284     -2.377257      9.237296
  H      -9.587991     -1.621212      7.797678
  H      -8.950367     -5.584936      6.466332
  H      -6.760454     -6.388038      5.838407
  H      -6.138181     -4.738314      6.011877
  H      -7.902063     -7.125509      3.792069
  H      -9.074081     -5.858820      4.102745
  H      -9.367966     -6.488193      1.823273
  H      -7.649598     -6.422400      1.455129
  H      -7.680362     -4.156680      1.046058
  H      -9.432109     -4.332873      0.934786
  H      -9.630097     -3.777401      3.383076
  H      -8.804467     -2.492895      2.504128
  H      -7.676560     -3.085898      4.655763
  H      -6.622950     -3.210793      3.234694
  H      -3.256962      4.873804      7.245106
  H      -1.562949      4.411888      6.977699
  H      -2.323636      4.124524      8.557841
  H      -3.905692      2.456657      7.479780
  H      -3.135816      2.738957      5.912758
  H      -1.732585      1.592206      8.396852
  H      -0.951397      1.894373      6.827412
  H      -4.534388     -2.718617      6.093152
  H      -0.267728     -2.595687      5.987245
  H      -1.327050     -2.868571      4.595998
  H      -2.993426     -3.587051      7.806705
  H      -2.332846     -5.206213      8.019028
  H      -1.053847     -2.524531      8.699406
  H      -1.203217     -3.980894      9.678141
  H       1.060418     -4.195666      9.145019
  H       0.922441     -3.219117      7.687969
  H      -0.062359     -6.112562      7.957942
  H       1.435568     -5.637289      7.159811
  H      -0.578640     -6.062665      5.642344
  H       0.296672     -4.576732      5.340897
  N      -4.902565     -2.586239      5.144291
  H      -5.918441     -2.614075      5.290959
  H      -4.694499     -1.617191      4.863873
  H      -2.990362     -1.523657      5.786162
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.462515689378
  N      -3.253367     -3.538229      2.171722
  C      -2.486654     -4.481075      1.336041
  C      -2.001138     -5.659669      2.159433
  N      -3.074293     -6.129919      3.061746
  C      -4.169081     -6.822052      2.346161
  C      -5.425135     -6.781731      3.195532
  N      -5.690272     -5.391388      3.583857
  Mo     -3.998854     -4.308732      3.888816
  N      -2.785607     -4.813661      5.433588
  C      -2.968107     -6.266719      5.522845
  C      -2.556710     -6.940769      4.204865
  H      -4.024427     -6.511118      5.734533
  H      -2.392462     -6.713549      6.355210
  H      -2.943815     -7.971192      4.140457
  H      -1.462527     -6.993073      4.121175
  H      -6.233527     -7.225565      2.591482
  H      -5.300717     -7.453677      4.072547
  H      -4.359468     -6.275079      1.411826
  H      -3.880949     -7.860107      2.092607
  H      -1.587806     -4.013468      0.897074
  H      -3.088104     -4.837426      0.472149
  H      -1.178945     -5.330802      2.809576
  H      -1.624657     -6.469129      1.501975
  C       1.046747      0.770733      2.092991
  C       0.013267      1.856902      2.387624
  C      -0.732047      1.637830      3.695774
  O      -1.435151      0.371995      3.702956
  C      -2.677241      0.376135      3.130747
  O      -3.228010      1.367273      2.665814
  N      -3.209928     -0.880764      3.195781
  C      -4.273628     -1.312776      2.306111
  C      -3.789416     -2.412275      1.342764
  C      -5.015709     -2.879191      0.494086
  C      -5.025301     -2.357031     -0.947582
  C      -4.669686     -0.869655     -0.986569
  C      -3.249510     -0.617693     -0.426494
  C      -2.725263     -1.806836      0.397430
  C     -11.337314     -1.322153      9.955626
  C     -11.026061     -2.575822      9.139127
  C      -9.659099     -2.486173      8.489748
  O      -9.445519     -3.705083      7.737504
  C      -8.248642     -3.781029      7.083988
  O      -7.387089     -2.903584      7.121602
  N      -8.158776     -4.950877      6.401601
  C      -6.983269     -5.324267      5.634776
  C      -7.065496     -5.124264      4.094622
  C      -8.149524     -6.077188      3.546999
  C      -8.443177     -5.939095      2.046359
  C      -8.542277     -4.462486      1.600957
  C      -8.692275     -3.538050      2.806561
  C      -7.485588     -3.664487      3.741439
  C      -2.502846      4.109294      7.433502
  C      -2.957213      2.723637      6.976390
  C      -1.917597      1.667709      7.298225
  O      -2.411814      0.397437      6.819474
  C      -1.477806     -0.593153      6.695148
  O      -0.300698     -0.479444      7.013802
  N      -2.076198     -1.712211      6.191123
  C      -1.297865     -2.835258      5.712836
  C      -1.675094     -4.247483      6.235226
  C      -2.082310     -4.191757      7.724253
  C      -1.004283     -3.634140      8.674104
  C       0.427719     -4.042609      8.266853
  C       0.407567     -5.303203      7.405077
  C      -0.360173     -5.092801      6.088790
  H       1.798542      0.713090      2.895147
  H       1.572820      0.968450      1.148525
  H       0.569598     -0.216409      2.012594
  H      -0.720867      1.925221      1.569760
  H       0.504550      2.842146      2.452479
  H      -1.449862      2.447476      3.886814
  H      -0.032380      1.559313      4.540293
  H      -2.560769     -1.637462      3.421828
  H      -4.636947     -0.437377      1.755130
  H      -5.117862     -1.718760      2.882744
  H      -5.056657     -3.978948      0.506567
  H      -5.935863     -2.543040      1.001416
  H      -6.015676     -2.529395     -1.398198
  H      -4.305598     -2.925295     -1.561103
  H      -4.752356     -0.476929     -2.010882
  H      -5.415219     -0.319786     -0.387431
  H      -3.240289      0.300088      0.179795
  H      -2.545657     -0.444623     -1.255697
  H      -2.387158     -2.584331     -0.300381
  H      -1.838362     -1.508064      0.978830
  H     -11.326204     -0.421265      9.323848
  H     -10.600193     -1.175525     10.759476
  H     -12.329888     -1.392645     10.420864
  H     -11.787490     -2.718615      8.355890
  H     -11.059609     -3.468156      9.784222
  H      -8.861322     -2.381729      9.241549
  H      -9.592349     -1.625082      7.806436
  H      -8.948262     -5.584771      6.465504
  H      -6.757871     -6.383948      5.836449
  H      -6.138072     -4.733005      6.009420
  H      -7.906588     -7.121383      3.796849
  H      -9.074681     -5.849565      4.103025
  H      -9.385276     -6.467450      1.831498
  H      -7.667191     -6.448173      1.455449
  H      -7.628279     -4.176144      1.057255
  H      -9.379215     -4.326074      0.899629
  H      -9.625543     -3.768624      3.348616
  H      -8.779991     -2.490124      2.478269
  H      -7.692974     -3.088273      4.655868
  H      -6.617281     -3.202047      3.249764
  H      -3.260634      4.869507      7.200252
  H      -1.567089      4.404542      6.935130
  H      -2.325539      4.133976      8.519415
  H      -3.909331      2.455297      7.461195
  H      -3.141834      2.721793      5.890077
  H      -1.738265      1.596484      8.383799
  H      -0.955268      1.887309      6.812698
  H      -4.535392     -2.721318      6.100315
  H      -0.265618     -2.610202      6.004648
  H      -1.316878     -2.881569      4.607231
  H      -3.004612     -3.598585      7.811507
  H      -2.346317     -5.218353      8.024553
  H      -1.072475     -2.538248      8.719453
  H      -1.219696     -3.999694      9.690563
  H       1.046876     -4.200641      9.162886
  H       0.906648     -3.224093      7.705813
  H      -0.066492     -6.120687      7.975559
  H       1.431301     -5.640845      7.179331
  H      -0.582654     -6.076153      5.662502
  H       0.293332     -4.591710      5.354843
  N      -4.903025     -2.586419      5.152652
  H      -5.919002     -2.614433      5.298732
  H      -4.694266     -1.616707      4.875482
  H      -2.986625     -1.535513      5.786154
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.462618430917
  N      -3.263617     -3.531208      2.167084
  C      -2.506352     -4.473924      1.323091
  C      -2.015546     -5.654077      2.140347
  N      -3.081370     -6.126761      3.050342
  C      -4.179487     -6.820545      2.342116
  C      -5.430167     -6.780886      3.198970
  N      -5.692093     -5.390954      3.589481
  Mo     -4.000493     -4.306506      3.885704
  N      -2.784284     -4.816998      5.428679
  C      -2.974137     -6.269210      5.509061
  C      -2.555376     -6.936572      4.190482
  H      -4.033777     -6.509223      5.710404
  H      -2.408732     -6.723885      6.344115
  H      -2.929478     -7.971374      4.121015
  H      -1.460395     -6.973670      4.107958
  H      -6.243777     -7.223431      2.601303
  H      -5.299226     -7.453227      4.074871
  H      -4.376898     -6.274310      1.408788
  H      -3.890174     -7.857955      2.087277
  H      -1.610569     -4.007225      0.876979
  H      -3.115756     -4.827834      0.463751
  H      -1.188919     -5.324628      2.784743
  H      -1.643595     -6.462145      1.478590
  C       1.072113      0.768789      2.090896
  C       0.034647      1.849987      2.390102
  C      -0.703401      1.629681      3.702292
  O      -1.411129      0.366527      3.710945
  C      -2.655857      0.377386      3.145284
  O      -3.205994      1.373093      2.689312
  N      -3.193137     -0.878008      3.206479
  C      -4.265488     -1.298311      2.322398
  C      -3.795662     -2.395410      1.349537
  C      -5.029317     -2.846637      0.503561
  C      -5.034543     -2.323061     -0.937222
  C      -4.673782     -0.836277     -0.967767
  C      -3.250666     -0.594572     -0.410217
  C      -2.731134     -1.791863      0.403318
  C     -11.329868     -1.322241      9.981974
  C     -11.012110     -2.580457      9.174989
  C      -9.662206     -2.472659      8.493802
  O      -9.443729     -3.694612      7.747996
  C      -8.251448     -3.763770      7.084910
  O      -7.397914     -2.877851      7.108673
  N      -8.155934     -4.936592      6.409072
  C      -6.980329     -5.305774      5.642626
  C      -7.067731     -5.122497      4.100491
  C      -8.153705     -6.083923      3.571162
  C      -8.454619     -5.978617      2.067772
  C      -8.460015     -4.515718      1.574439
  C      -8.657680     -3.556425      2.743740
  C      -7.492528     -3.668228      3.732031
  C      -2.531489      4.100739      7.383562
  C      -2.982634      2.709676      6.941463
  C      -1.946283      1.657692      7.285548
  O      -2.431300      0.382323      6.810229
  C      -1.489586     -0.601863      6.692715
  O      -0.315613     -0.480857      7.020489
  N      -2.077072     -1.726831      6.186303
  C      -1.289540     -2.848628      5.720582
  C      -1.676150     -4.259181      6.238639
  C      -2.090145     -4.206736      7.726197
  C      -1.016459     -3.648116      8.681649
  C       0.418722     -4.038133      8.269448
  C       0.411782     -5.300932      7.412179
  C      -0.361855     -5.105566      6.096252
  H       1.836597      0.723576      2.881595
  H       1.582304      0.962156      1.136867
  H       0.600827     -0.222405      2.026563
  H      -0.704277      1.912561      1.576178
  H       0.520805      2.838042      2.450578
  H      -1.416999      2.441671      3.899669
  H      -0.000080      1.546077      4.542969
  H      -2.547264     -1.638867      3.427986
  H      -4.625085     -0.417177      1.777995
  H      -5.109758     -1.700912      2.902351
  H      -5.084174     -3.945507      0.516980
  H      -5.944488     -2.495942      1.010191
  H      -6.025049     -2.490371     -1.389449
  H      -4.315828     -2.891923     -1.551165
  H      -4.758371     -0.435126     -1.988719
  H      -5.416410     -0.289230     -0.362477
  H      -3.234766      0.319276      0.201943
  H      -2.547849     -0.419395     -1.239699
  H      -2.402901     -2.566876     -0.302076
  H      -1.838984     -1.503771      0.981745
  H     -11.352786     -0.430082      9.338238
  H     -10.577146     -1.149247     10.765814
  H     -12.309437     -1.406732     10.471840
  H     -11.788097     -2.748741      8.411431
  H     -11.013001     -3.464407      9.832422
  H      -8.849009     -2.345979      9.225276
  H      -9.627311     -1.617542      7.800482
  H      -8.939266     -5.577296      6.480394
  H      -6.743957     -6.361892      5.852076
  H      -6.139407     -4.703257      6.007856
  H      -7.916266     -7.123764      3.843397
  H      -9.075928     -5.837794      4.124153
  H      -9.434755     -6.446134      1.883323
  H      -7.725253     -6.559701      1.484009
  H      -7.497777     -4.281878      1.092780
  H      -9.237979     -4.368656      0.810042
  H      -9.616508     -3.767574      3.248390
  H      -8.720208     -2.516596      2.385148
  H      -7.745591     -3.098787      4.639611
  H      -6.610439     -3.193252      3.278686
  H      -3.287598      4.857477      7.134250
  H      -1.591987      4.389021      6.888161
  H      -2.362587      4.140584      8.470389
  H      -3.939170      2.448335      7.421595
  H      -3.157124      2.694442      5.853642
  H      -1.781669      1.594527      8.374082
  H      -0.978127      1.874333      6.810501
  H      -4.546407     -2.719225      6.105093
  H      -0.261878     -2.623895      6.026542
  H      -1.293471     -2.897374      4.614927
  H      -3.014377     -3.616195      7.810103
  H      -2.354160     -5.234887      8.021782
  H      -1.096270     -2.553531      8.738564
  H      -1.226586     -4.026540      9.694576
  H       1.044134     -4.185637      9.162779
  H       0.882801     -3.214204      7.703746
  H      -0.052022     -6.120368      7.988736
  H       1.438430     -5.628113      7.184997
  H      -0.586224     -6.093698      5.683432
  H       0.287779     -4.612252      5.353339
  N      -4.909430     -2.583415      5.155682
  H      -5.926262     -2.609681      5.296938
  H      -4.697924     -1.612745      4.884941
  H      -2.980354     -1.558017      5.768071
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.462743025658
  N      -3.268707     -3.522725      2.170837
  C      -2.516681     -4.465153      1.322292
  C      -2.023807     -5.646572      2.135715
  N      -3.087356     -6.122596      3.046510
  C      -4.186629     -6.815805      2.338959
  C      -5.434989     -6.777904      3.199247
  N      -5.695154     -5.388281      3.592551
  Mo     -4.003485     -4.303519      3.888837
  N      -2.785425     -4.821801      5.431673
  C      -2.980309     -6.273544      5.504705
  C      -2.559367     -6.935251      4.184130
  H      -4.041472     -6.511245      5.702252
  H      -2.419256     -6.734085      6.339471
  H      -2.928776     -7.971182      4.109431
  H      -1.463896     -6.966509      4.102496
  H      -6.251637     -7.218539      2.604630
  H      -5.300811     -7.451744      4.073670
  H      -4.387431     -6.267650      1.407398
  H      -3.896201     -7.852131      2.081324
  H      -1.621912     -3.999158      0.873373
  H      -3.129885     -4.816991      0.464793
  H      -1.196944     -5.316481      2.779729
  H      -1.652067     -6.452668      1.471465
  C       1.051097      0.795612      2.027589
  C       0.017727      1.870581      2.361261
  C      -0.683565      1.640835      3.691775
  O      -1.391528      0.377797      3.710930
  C      -2.641286      0.388609      3.156882
  O      -3.196786      1.385062      2.709177
  N      -3.176171     -0.868402      3.217268
  C      -4.254619     -1.283598      2.338432
  C      -3.793320     -2.379018      1.360177
  C      -5.029488     -2.818129      0.512081
  C      -5.030326     -2.291869     -0.927894
  C      -4.662909     -0.806062     -0.951105
  C      -3.238584     -0.574636     -0.392330
  C      -2.725477     -1.778437      0.415526
  C     -11.321498     -1.325405     10.005003
  C     -11.000439     -2.587129      9.204714
  C      -9.663347     -2.468403      8.500813
  O      -9.442738     -3.692584      7.759173
  C      -8.254393     -3.756600      7.088295
  O      -7.405836     -2.865687      7.103998
  N      -8.156383     -4.929753      6.413556
  C      -6.980592     -5.294807      5.647084
  C      -7.071737     -5.120687      4.103758
  C      -8.159578     -6.087857      3.587241
  C      -8.465221     -6.006792      2.081998
  C      -8.378060     -4.562401      1.550296
  C      -8.617614     -3.568705      2.681882
  C      -7.499864     -3.670222      3.725618
  C      -2.547672      4.092616      7.345308
  C      -2.994428      2.698083      6.910658
  C      -1.958019      1.650186      7.266859
  O      -2.435672      0.371080      6.792319
  C      -1.490779     -0.612329      6.690235
  O      -0.319475     -0.486566      7.026621
  N      -2.071544     -1.742349      6.189278
  C      -1.279587     -2.866308      5.735170
  C      -1.679347     -4.273650      6.250171
  C      -2.102890     -4.219696      7.734813
  C      -1.031091     -3.667059      8.696020
  C       0.404075     -4.067478      8.293645
  C       0.395131     -5.329566      7.436054
  C      -0.369602     -5.129235      6.115591
  H       1.845687      0.757732      2.788223
  H       1.523350      0.989904      1.054372
  H       0.584155     -0.198835      1.983838
  H      -0.744134      1.932718      1.568768
  H       0.500303      2.860933      2.412558
  H      -1.390929      2.452005      3.913845
  H       0.041637      1.549995      4.512688
  H      -2.526141     -1.628070      3.429912
  H      -4.611312     -0.398843      1.798123
  H      -5.099365     -1.682173      2.921126
  H      -5.091727     -3.916274      0.524178
  H      -5.942596     -2.458999      1.016515
  H      -6.021228     -2.453959     -1.380912
  H      -4.313286     -2.861678     -1.542618
  H      -4.745086     -0.398256     -1.969740
  H      -5.404024     -0.259868     -0.343603
  H      -3.217691      0.336390      0.224034
  H      -2.535119     -0.398985     -1.221147
  H      -2.404096     -2.552537     -0.294062
  H      -1.829960     -1.499118      0.992859
  H     -11.368452     -0.440007      9.353262
  H     -10.557594     -1.134072     10.773545
  H     -12.290967     -1.418633     10.513086
  H     -11.786505     -2.772638      8.455661
  H     -10.979234     -3.464535      9.870551
  H      -8.839385     -2.326902      9.217294
  H      -9.650213     -1.617654      7.801184
  H      -8.935735     -5.574887      6.487898
  H      -6.736312     -6.348565      5.859830
  H      -6.142697     -4.684833      6.005933
  H      -7.927031     -7.124403      3.876528
  H      -9.079350     -5.827373      4.137459
  H      -9.477513     -6.409600      1.918651
  H      -7.784087     -6.652554      1.507956
  H      -7.375986     -4.380337      1.132728
  H      -9.095123     -4.408922      0.729463
  H      -9.601605     -3.758708      3.145210
  H      -8.650181     -2.537250      2.296315
  H      -7.802387     -3.113047      4.625777
  H      -6.604136     -3.179544      3.318343
  H      -3.304228      4.845879      7.086857
  H      -1.606437      4.379004      6.852026
  H      -2.383970      4.141417      8.432580
  H      -3.953116      2.438411      7.387437
  H      -3.163055      2.676408      5.822131
  H      -1.800886      1.591194      8.356641
  H      -0.987215      1.867325      6.797592
  H      -4.549569     -2.717989      6.116908
  H      -0.255559     -2.644387      6.053471
  H      -1.271472     -2.920208      4.629390
  H      -3.024185     -3.623770      7.812934
  H      -2.376013     -5.246409      8.027261
  H      -1.104495     -2.571629      8.749905
  H      -1.249786     -4.041674      9.708567
  H       1.023062     -4.219607      9.190509
  H       0.876583     -3.246450      7.730449
  H      -0.076421     -6.145871      8.011086
  H       1.421143     -5.662218      7.214333
  H      -0.599718     -6.115847      5.701826
  H       0.288120     -4.640956      5.376571
  N      -4.913935     -2.579448      5.168857
  H      -5.931021     -2.606634      5.308968
  H      -4.700830     -1.608275      4.901935
  H      -2.972674     -1.578907      5.759972
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.462845443060
  N      -3.277740     -3.514049      2.169482
  C      -2.527467     -4.455440      1.318931
  C      -2.029513     -5.635606      2.131119
  N      -3.090737     -6.114715      3.042788
  C      -4.190456     -6.808980      2.335636
  C      -5.436495     -6.775134      3.199753
  N      -5.696067     -5.386967      3.599939
  Mo     -4.006192     -4.298172      3.889539
  N      -2.782016     -4.818542      5.430086
  C      -2.978316     -6.270528      5.501260
  C      -2.561139     -6.929630      4.178326
  H      -4.038616     -6.508752      5.702990
  H      -2.414270     -6.732755      6.333020
  H      -2.931094     -7.965187      4.102210
  H      -1.465719     -6.961221      4.094508
  H      -6.255474     -7.212038      2.606088
  H      -5.300498     -7.452969      4.070851
  H      -4.394748     -6.259246      1.405730
  H      -3.898167     -7.844013      2.075462
  H      -1.634728     -3.988367      0.867077
  H      -3.142671     -4.808403      0.463111
  H      -1.203074     -5.303464      2.774667
  H      -1.656742     -6.440354      1.465829
  C       1.056849      0.783917      2.019793
  C       0.029615      1.864521      2.353665
  C      -0.668978      1.643835      3.687129
  O      -1.381110      0.383032      3.713929
  C      -2.633047      0.395939      3.164680
  O      -3.190275      1.394460      2.723929
  N      -3.166283     -0.861873      3.218914
  C      -4.251022     -1.271143      2.345179
  C      -3.799184     -2.366266      1.362453
  C      -5.040937     -2.797878      0.518825
  C      -5.051558     -2.262899     -0.918586
  C      -4.674235     -0.779409     -0.938492
  C      -3.244023     -0.560020     -0.388728
  C      -2.733130     -1.769934      0.412108
  C     -11.314724     -1.315457     10.019966
  C     -10.986703     -2.585122      9.235001
  C      -9.670495     -2.451352      8.495390
  O      -9.442628     -3.683311      7.768501
  C      -8.260928     -3.741076      7.085791
  O      -7.421364     -2.841691      7.085025
  N      -8.156543     -4.919511      6.420727
  C      -6.979532     -5.281096      5.653915
  C      -7.073817     -5.119803      4.108507
  C      -8.162439     -6.094900      3.605414
  C      -8.471682     -6.039575      2.098125
  C      -8.298092     -4.621109      1.529047
  C      -8.573513     -3.588517      2.617441
  C      -7.504717     -3.674776      3.714975
  C      -2.576689      4.086498      7.338889
  C      -3.015171      2.690523      6.899880
  C      -1.974460      1.647594      7.258122
  O      -2.444771      0.367200      6.778190
  C      -1.496982     -0.614574      6.688765
  O      -0.328377     -0.484814      7.033715
  N      -2.070243     -1.748010      6.187098
  C      -1.270510     -2.869759      5.741296
  C      -1.675444     -4.276466      6.251259
  C      -2.101591     -4.223291      7.734689
  C      -1.028207     -3.678038      8.697264
  C       0.404351     -4.099626      8.305781
  C       0.384142     -5.357515      7.441565
  C      -0.368071     -5.137326      6.118089
  H       1.858020      0.747740      2.773555
  H       1.521998      0.970877      1.041647
  H       0.585939     -0.209068      1.985007
  H      -0.735426      1.926039      1.564214
  H       0.515958      2.853393      2.398018
  H      -1.373694      2.458448      3.904969
  H       0.056502      1.555180      4.508114
  H      -2.515211     -1.621751      3.426225
  H      -4.605568     -0.382985      1.809076
  H      -5.095443     -1.664835      2.931239
  H      -5.101084     -3.895967      0.522595
  H      -5.950326     -2.442328      1.032264
  H      -6.047274     -2.417661     -1.363126
  H      -4.342888     -2.833477     -1.542122
  H      -4.759335     -0.367664     -1.955337
  H      -5.407702     -0.229767     -0.325208
  H      -3.212068      0.349030      0.229933
  H      -2.546232     -0.386542     -1.222772
  H      -2.422931     -2.544741     -0.301442
  H      -1.831161     -1.497380      0.982622
  H     -11.401602     -0.444566      9.352940
  H     -10.533647     -1.091153     10.761846
  H     -12.266591     -1.421086     10.558005
  H     -11.787114     -2.801170      8.509712
  H     -10.930228     -3.449061      9.916208
  H      -8.831988     -2.280402      9.187922
  H      -9.692980     -1.612496      7.781538
  H      -8.927474     -5.572958      6.508372
  H      -6.726914     -6.331282      5.872853
  H      -6.145377     -4.662902      6.007207
  H      -7.931436     -7.126695      3.913468
  H      -9.080933     -5.822811      4.151739
  H      -9.509905     -6.377936      1.950018
  H      -7.840026     -6.745335      1.537910
  H      -7.264657     -4.488530      1.175379
  H      -8.955117     -4.471727      0.658537
  H      -9.579431     -3.757289      3.039914
  H      -8.578434     -2.568287      2.202473
  H      -7.854614     -3.124107      4.601535
  H      -6.596951     -3.171133      3.352525
  H      -3.336628      4.836116      7.079364
  H      -1.635549      4.378825      6.848888
  H      -2.416262      4.134944      8.426665
  H      -3.974417      2.425003      7.372092
  H      -3.178854      2.670015      5.810624
  H      -1.819678      1.586839      8.347945
  H      -1.003376      1.870647      6.792318
  H      -4.551461     -2.712902      6.122347
  H      -0.250133     -2.646020      6.070104
  H      -1.254224     -2.927100      4.636188
  H      -3.019429     -3.621803      7.811778
  H      -2.381866     -5.248360      8.025751
  H      -1.087469     -2.581019      8.741022
  H      -1.257563     -4.040891      9.711654
  H       1.013446     -4.264760      9.207071
  H       0.894887     -3.284203      7.749500
  H      -0.100824     -6.171092      8.009324
  H       1.407611     -5.701438      7.224954
  H      -0.600131     -6.117239      5.688528
  H       0.299038     -4.643901      5.391312
  N      -4.919700     -2.573439      5.175973
  H      -5.936507     -2.603603      5.318026
  H      -4.707871     -1.601653      4.910590
  H      -2.968598     -1.590949      5.748056
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.462903800463
  N      -3.274983     -3.518530      2.169948
  C      -2.513061     -4.459965      1.330061
  C      -2.017442     -5.635711      2.150930
  N      -3.085959     -6.112876      3.054713
  C      -4.181615     -6.807457      2.339790
  C      -5.432083     -6.776015      3.198173
  N      -5.694326     -5.388738      3.602959
  Mo     -4.006930     -4.296517      3.891983
  N      -2.779012     -4.809281      5.432912
  C      -2.969462     -6.262221      5.516340
  C      -2.565987     -6.929934      4.193098
  H      -4.025060     -6.504720      5.735761
  H      -2.390053     -6.715500      6.342364
  H      -2.954160     -7.959185      4.123835
  H      -1.471503     -6.982717      4.105277
  H      -6.247236     -7.209459      2.596835
  H      -5.303396     -7.457681      4.067355
  H      -4.380664     -6.256998      1.409307
  H      -3.888479     -7.842320      2.080386
  H      -1.618069     -3.990796      0.884733
  H      -3.118840     -4.818434      0.469708
  H      -1.196704     -5.301748      2.800527
  H      -1.638472     -6.442210      1.491242
  C       1.032732      0.780919      2.016632
  C       0.015437      1.870764      2.349642
  C      -0.689823      1.654824      3.680285
  O      -1.398678      0.392045      3.706660
  C      -2.648806      0.398906      3.151851
  O      -3.209183      1.394793      2.709383
  N      -3.173633     -0.861902      3.201365
  C      -4.254816     -1.278789      2.326366
  C      -3.795130     -2.377655      1.351783
  C      -5.031082     -2.820104      0.505284
  C      -5.057193     -2.268081     -0.926851
  C      -4.674870     -0.786382     -0.945280
  C      -3.240916     -0.573086     -0.401796
  C      -2.729160     -1.784056      0.399140
  C     -11.314764     -1.292426     10.001246
  C     -10.988014     -2.566682      9.223029
  C      -9.674206     -2.436068      8.478397
  O      -9.443996     -3.674475      7.762694
  C      -8.264635     -3.734177      7.077029
  O      -7.426733     -2.833597      7.068719
  N      -8.159762     -4.917073      6.418877
  C      -6.981353     -5.281537      5.652290
  C      -7.073588     -5.122779      4.106151
  C      -8.158981     -6.104069      3.606088
  C      -8.478768     -6.050194      2.100525
  C      -8.337653     -4.632171      1.525154
  C      -8.581797     -3.591834      2.616993
  C      -7.504381     -3.679472      3.708537
  C      -2.580690      4.085982      7.420889
  C      -3.014037      2.696630      6.954565
  C      -1.958556      1.655362      7.272555
  O      -2.432022      0.382208      6.776067
  C      -1.490256     -0.605335      6.689251
  O      -0.321210     -0.481577      7.035527
  N      -2.068211     -1.734507      6.186168
  C      -1.269342     -2.855148      5.735394
  C      -1.667636     -4.263502      6.245050
  C      -2.083776     -4.208151      7.730411
  C      -1.000874     -3.666744      8.681291
  C       0.421631     -4.137777      8.304919
  C       0.368583     -5.389672      7.431197
  C      -0.360348     -5.126213      6.105394
  H       1.825801      0.728109      2.778059
  H       1.510651      0.971250      1.045190
  H       0.550157     -0.205729      1.966279
  H      -0.747168      1.940916      1.558367
  H       0.510698      2.855137      2.396041
  H      -1.398661      2.468295      3.888331
  H       0.031016      1.572491      4.506373
  H      -2.518810     -1.617288      3.411911
  H      -4.610552     -0.393740      1.786081
  H      -5.099946     -1.669922      2.911740
  H      -5.065971     -3.919174      0.490023
  H      -5.944614     -2.495115      1.031082
  H      -6.057463     -2.419111     -1.361883
  H      -4.355247     -2.834762     -1.561582
  H      -4.760598     -0.375572     -1.962441
  H      -5.402393     -0.231514     -0.330126
  H      -3.202979      0.335996      0.216290
  H      -2.547913     -0.402486     -1.240519
  H      -2.421556     -2.561667     -0.312205
  H      -1.825715     -1.509797      0.966840
  H     -11.406125     -0.426101      9.328919
  H     -10.530371     -1.062288     10.737876
  H     -12.263846     -1.396113     10.544502
  H     -11.790377     -2.787827      8.501336
  H     -10.929420     -3.426361      9.909374
  H      -8.834845     -2.256170      9.167457
  H      -9.700897     -1.603684      7.757110
  H      -8.927275     -5.572900      6.517235
  H      -6.731353     -6.331114      5.873716
  H      -6.146949     -4.665299      6.008907
  H      -7.914148     -7.133527      3.911856
  H      -9.076447     -5.844261      4.159638
  H      -9.511524     -6.406377      1.954638
  H      -7.838660     -6.747339      1.538571
  H      -7.318876     -4.493778      1.134005
  H      -9.027090     -4.492816      0.678444
  H      -9.583739     -3.750427      3.051914
  H      -8.588587     -2.573830      2.197480
  H      -7.845022     -3.121055      4.592910
  H      -6.595705     -3.181386      3.339772
  H      -3.350782      4.835005      7.190784
  H      -1.649465      4.398684      6.924570
  H      -2.404042      4.109832      8.506934
  H      -3.963485      2.410890      7.434292
  H      -3.194238      2.699266      5.867711
  H      -1.779736      1.575230      8.357128
  H      -0.998598      1.895191      6.792148
  H      -4.536296     -2.706689      6.116027
  H      -0.247554     -2.627646      6.059233
  H      -1.263213     -2.913883      4.630871
  H      -2.997590     -3.601127      7.813630
  H      -2.366225     -5.230340      8.028415
  H      -1.028803     -2.567425      8.692379
  H      -1.244360     -3.993604      9.704367
  H       1.014485     -4.327049      9.212384
  H       0.948780     -3.339424      7.756842
  H      -0.145946     -6.194481      7.984778
  H       1.383825     -5.762237      7.222004
  H      -0.588903     -6.089656      5.636327
  H       0.322107     -4.613192      5.407532
  N      -4.917549     -2.568406      5.174268
  H      -5.932506     -2.604453      5.327621
  H      -4.712036     -1.597615      4.900377
  H      -2.968722     -1.574233      5.748028
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.463020974134
  N      -3.276078     -3.519215      2.172360
  C      -2.519537     -4.460467      1.327087
  C      -2.022753     -5.639443      2.143183
  N      -3.087732     -6.115949      3.051802
  C      -4.186639     -6.809932      2.341588
  C      -5.433345     -6.777675      3.205144
  N      -5.693368     -5.390025      3.607775
  Mo     -4.004826     -4.299358      3.894510
  N      -2.777079     -4.817221      5.431986
  C      -2.969476     -6.270298      5.511392
  C      -2.562802     -6.933484      4.187199
  H      -4.026017     -6.512239      5.725788
  H      -2.393009     -6.726589      6.337802
  H      -2.945850     -7.964783      4.115939
  H      -1.468411     -6.980085      4.098653
  H      -6.250696     -7.212933      2.608074
  H      -5.300563     -7.456775      4.075568
  H      -4.388686     -6.259463      1.411864
  H      -3.895385     -7.845088      2.080916
  H      -1.625420     -3.992630      0.878512
  H      -3.129983     -4.815808      0.468789
  H      -1.197657     -5.308922      2.788868
  H      -1.648962     -6.445499      1.479982
  C       1.010362      0.801460      1.986902
  C      -0.001200      1.886376      2.351928
  C      -0.687279      1.649124      3.689067
  O      -1.391304      0.383703      3.707716
  C      -2.646414      0.393518      3.164662
  O      -3.210689      1.391984      2.732649
  N      -3.172333     -0.866621      3.212614
  C      -4.254960     -1.279733      2.337271
  C      -3.796781     -2.375629      1.358819
  C      -5.034099     -2.813077      0.511385
  C      -5.055547     -2.259082     -0.919590
  C      -4.672569     -0.777863     -0.935402
  C      -3.240840     -0.564397     -0.386197
  C      -2.730515     -1.779083      0.409117
  C     -11.314084     -1.286697     10.003428
  C     -10.988983     -2.558732      9.221077
  C      -9.670609     -2.430602      8.484160
  O      -9.440878     -3.667855      7.766365
  C      -8.261597     -3.728336      7.081006
  O      -7.423254     -2.828041      7.072216
  N      -8.157785     -4.911232      6.422951
  C      -6.980334     -5.277584      5.655194
  C      -7.071653     -5.119070      4.108736
  C      -8.159844     -6.096796      3.609151
  C      -8.476179     -6.047713      2.102558
  C      -8.291605     -4.638361      1.518914
  C      -8.556019     -3.590405      2.597353
  C      -7.497930     -3.675622      3.707547
  C      -2.589051      4.079746      7.390887
  C      -3.020512      2.686345      6.934619
  C      -1.964623      1.648257      7.261156
  O      -2.435936      0.371455      6.773749
  C      -1.490863     -0.612346      6.686139
  O      -0.323147     -0.484725      7.034662
  N      -2.065894     -1.743467      6.181706
  C      -1.264992     -2.864237      5.736256
  C      -1.666653     -4.271903      6.246558
  C      -2.086599     -4.214747      7.731290
  C      -1.006638     -3.674248      8.686217
  C       0.417651     -4.141846      8.312380
  C       0.368764     -5.393412      7.437859
  C      -0.359676     -5.134321      6.110581
  H       1.808769      0.730477      2.741372
  H       1.481261      1.011081      1.016040
  H       0.524778     -0.182569      1.919102
  H      -0.774394      1.970442      1.572295
  H       0.495962      2.869233      2.407914
  H      -1.395809      2.457002      3.918823
  H       0.045532      1.558625      4.503577
  H      -2.518096     -1.624100      3.418478
  H      -4.612228     -0.393567      1.799563
  H      -5.099052     -1.673429      2.922033
  H      -5.074143     -3.912311      0.495329
  H      -5.947236     -2.485923      1.036593
  H      -6.054891     -2.407289     -1.358088
  H      -4.353280     -2.826299     -1.553671
  H      -4.755862     -0.366323     -1.952344
  H      -5.401726     -0.223660     -0.321030
  H      -3.206502      0.341200      0.237189
  H      -2.544329     -0.388534     -1.220907
  H      -2.423374     -2.553451     -0.306120
  H      -1.827255     -1.508508      0.978890
  H     -11.396746     -0.416594      9.334881
  H     -10.533285     -1.064384     10.746307
  H     -12.267209     -1.388181     10.539976
  H     -11.788569     -2.773085      8.494214
  H     -10.937827     -3.421849      9.903698
  H      -8.834553     -2.255801      9.178574
  H      -9.690031     -1.596276      7.765029
  H      -8.924760     -5.567230      6.524791
  H      -6.733160     -6.328082      5.876207
  H      -6.144085     -4.664817      6.013140
  H      -7.921532     -7.126052      3.920473
  H      -9.076840     -5.827872      4.159638
  H      -9.519041     -6.374816      1.960152
  H      -7.856139     -6.766403      1.545595
  H      -7.257817     -4.517891      1.161145
  H      -8.950981     -4.494590      0.649574
  H      -9.566852     -3.742876      3.014533
  H      -8.550450     -2.575091      2.171083
  H      -7.853490     -3.116542      4.585845
  H      -6.583909     -3.177984      3.352539
  H      -3.359184      4.826682      7.154547
  H      -1.657489      4.389400      6.893368
  H      -2.413697      4.111104      8.476944
  H      -3.970078      2.403661      7.416001
  H      -3.200263      2.680214      5.847621
  H      -1.788082      1.576033      8.346852
  H      -1.003810      1.885550      6.781073
  H      -4.536695     -2.709780      6.122485
  H      -0.244450     -2.636892      6.064370
  H      -1.252868     -2.922216      4.631669
  H      -2.999600     -3.606176      7.811894
  H      -2.371105     -5.236642      8.028825
  H      -1.036317     -2.575333      8.700510
  H      -1.252216     -4.004519      9.707719
  H       1.007893     -4.331326      9.221602
  H       0.945979     -3.342049      7.768049
  H      -0.144793     -6.199461      7.990389
  H       1.384999     -5.764185      7.230241
  H      -0.585848     -6.099754      5.645756
  H       0.322329     -4.622633      5.410893
  N      -4.916687     -2.574029      5.178863
  H      -5.931722     -2.610437      5.333406
  H      -4.713627     -1.602185      4.906857
  H      -2.963516     -1.586532      5.742467
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.463088678311
  N      -3.275791     -3.520209      2.175183
  C      -2.519967     -4.461247      1.328534
  C      -2.026137     -5.643080      2.142352
  N      -3.091548     -6.118150      3.051411
  C      -4.191708     -6.808830      2.340634
  C      -5.437384     -6.777158      3.205196
  N      -5.693955     -5.390963      3.612235
  Mo     -4.004902     -4.300830      3.896540
  N      -2.776734     -4.821868      5.431421
  C      -2.973397     -6.274441      5.509283
  C      -2.566510     -6.937394      4.185195
  H      -4.031250     -6.512981      5.720321
  H      -2.400218     -6.733034      6.336711
  H      -2.950481     -7.968436      4.113319
  H      -1.472377     -6.984819      4.096408
  H      -6.256227     -7.209012      2.607484
  H      -5.304563     -7.458528      4.073666
  H      -4.393455     -6.255455      1.412609
  H      -3.901938     -7.843729      2.076936
  H      -1.624775     -3.994230      0.881296
  H      -3.130166     -4.814060      0.469123
  H      -1.199179     -5.316393      2.787551
  H      -1.655216     -6.449106      1.477480
  C       0.982105      0.831249      1.953509
  C      -0.019251      1.911541      2.358131
  C      -0.685500      1.647683      3.700576
  O      -1.383504      0.378809      3.709088
  C      -2.643396      0.390496      3.177220
  O      -3.213518      1.391607      2.758682
  N      -3.167185     -0.870433      3.218994
  C      -4.251241     -1.279735      2.343476
  C      -3.794758     -2.374488      1.363462
  C      -5.032741     -2.807670      0.515597
  C      -5.054825     -2.245949     -0.911969
  C      -4.667453     -0.766145     -0.923022
  C      -3.234420     -0.558989     -0.374819
  C      -2.727458     -1.778057      0.415140
  C     -11.310247     -1.266595     10.001840
  C     -10.983941     -2.540236      9.222722
  C      -9.668748     -2.410227      8.480442
  O      -9.437003     -3.649821      7.767594
  C      -8.260911     -3.709822      7.076910
  O      -7.427205     -2.805182      7.056575
  N      -8.154274     -4.897266      6.428233
  C      -6.978038     -5.265854      5.659611
  C      -7.071255     -5.117256      4.112439
  C      -8.159334     -6.099932      3.622767
  C      -8.476900     -6.065348      2.115419
  C      -8.249554     -4.671519      1.512142
  C      -8.531228     -3.603789      2.566000
  C      -7.498538     -3.677824      3.700424
  C      -2.607486      4.070798      7.383493
  C      -3.035805      2.674910      6.932356
  C      -1.973980      1.641163      7.253572
  O      -2.442132      0.362103      6.770659
  C      -1.494024     -0.618782      6.685459
  O      -0.328738     -0.488080      7.039972
  N      -2.063968     -1.752027      6.177686
  C      -1.258679     -2.871969      5.738115
  C      -1.664446     -4.279778      6.246168
  C      -2.082663     -4.222947      7.731490
  C      -1.000229     -3.683293      8.683997
  C       0.421094     -4.162450      8.313425
  C       0.365269     -5.411295      7.435244
  C      -0.359452     -5.144175      6.107714
  H       1.788903      0.737427      2.696646
  H       1.442318      1.062331      0.982472
  H       0.490819     -0.148448      1.867572
  H      -0.803632      2.016292      1.592456
  H       0.483227      2.890736      2.428686
  H      -1.394292      2.448262      3.954299
  H       0.059110      1.547633      4.503021
  H      -2.512183     -1.629018      3.418570
  H      -4.608561     -0.392541      1.807376
  H      -5.095609     -1.674449      2.927480
  H      -5.072270     -3.906917      0.492664
  H      -5.945187     -2.485119      1.044874
  H      -6.055195     -2.388489     -1.350322
  H      -4.355417     -2.812697     -1.549704
  H      -4.751389     -0.351460     -1.938545
  H      -5.393176     -0.211084     -0.305037
  H      -3.196749      0.344102      0.252040
  H      -2.537605     -0.382460     -1.209112
  H      -2.423890     -2.550706     -0.303643
  H      -1.822836     -1.512530      0.984984
  H     -11.396537     -0.398781      9.330786
  H     -10.528262     -1.040308     10.742273
  H     -12.261938     -1.368722     10.540792
  H     -11.785691     -2.760199      8.499944
  H     -10.926710     -3.400719      9.908204
  H      -8.830970     -2.229252      9.171264
  H      -9.693887     -1.579497      7.757458
  H      -8.916300     -5.556979      6.542975
  H      -6.731041     -6.315665      5.885263
  H      -6.140852     -4.652974      6.014778
  H      -7.921125     -7.125456      3.945636
  H      -9.075141     -5.822601      4.171305
  H      -9.529903     -6.361479      1.979740
  H      -7.880471     -6.810500      1.567437
  H      -7.203442     -4.573695      1.184295
  H      -8.880774     -4.532740      0.621378
  H      -9.552640     -3.741831      2.962498
  H      -8.507621     -2.595590      2.123286
  H      -7.877293     -3.118513      4.569425
  H      -6.580414     -3.175080      3.364310
  H      -3.381672      4.814518      7.150670
  H      -1.680027      4.383304      6.880154
  H      -2.426028      4.103819      8.468506
  H      -3.980884      2.389144      7.420873
  H      -3.222951      2.665768      5.846588
  H      -1.791456      1.570814      8.338523
  H      -1.016597      1.881836      6.768092
  H      -4.534075     -2.710071      6.123218
  H      -0.240578     -2.644690      6.073799
  H      -1.238982     -2.928595      4.633462
  H      -2.994667     -3.613176      7.813770
  H      -2.366926     -5.244820      8.029755
  H      -1.022641     -2.584334      8.690882
  H      -1.248462     -4.005383      9.707442
  H       1.005989     -4.359478      9.224575
  H       0.959238     -3.366118      7.773716
  H      -0.154621     -6.215851      7.983927
  H       1.379288     -5.788374      7.228226
  H      -0.585425     -6.106514      5.637269
  H       0.325193     -4.629837      5.412154
  N      -4.916855     -2.574859      5.180923
  H      -5.931367     -2.611520      5.340376
  H      -4.716900     -1.602496      4.908841
  H      -2.957887     -1.598366      5.732274
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.463148436857
  N      -3.270346     -3.522631      2.179880
  C      -2.512229     -4.462294      1.333471
  C      -2.023689     -5.647279      2.145660
  N      -3.092207     -6.120906      3.051919
  C      -4.192685     -6.805941      2.337034
  C      -5.439082     -6.776124      3.200159
  N      -5.692668     -5.392242      3.614702
  Mo     -4.002735     -4.303604      3.899379
  N      -2.774615     -4.827564      5.431458
  C      -2.972746     -6.279900      5.508945
  C      -2.570594     -6.944235      4.183906
  H      -4.030775     -6.516138      5.721364
  H      -2.398434     -6.739053      6.335375
  H      -2.961239     -7.972788      4.112107
  H      -1.477038     -6.999192      4.093388
  H      -6.257901     -7.202380      2.598580
  H      -5.308724     -7.462535      4.065062
  H      -4.392267     -6.247397      1.411597
  H      -3.904641     -7.840160      2.068449
  H      -1.614980     -3.994884      0.890820
  H      -3.119428     -4.812263      0.470833
  H      -1.196391     -5.325212      2.792716
  H      -1.654185     -6.453094      1.479735
  C       0.943107      0.874519      1.909112
  C      -0.043701      1.947771      2.364828
  C      -0.686045      1.648580      3.711772
  O      -1.375824      0.375189      3.706058
  C      -2.641261      0.387314      3.187445
  O      -3.219177      1.390344      2.784034
  N      -3.160608     -0.875432      3.222569
  C      -4.245683     -1.282706      2.347202
  C      -3.788537     -2.377121      1.367526
  C      -5.025080     -2.810775      0.518854
  C      -5.052227     -2.236558     -0.903527
  C      -4.661678     -0.757704     -0.907439
  C      -3.225464     -0.557711     -0.364632
  C      -2.720717     -1.781110      0.419754
  C     -11.305878     -1.241089      9.990644
  C     -10.978960     -2.517175      9.215851
  C      -9.663367     -2.389366      8.473835
  O      -9.430402     -3.632017      7.767072
  C      -8.257450     -3.692890      7.071340
  O      -7.428349     -2.784170      7.038182
  N      -8.148495     -4.885303      6.432882
  C      -6.973973     -5.256873      5.663100
  C      -7.069263     -5.116691      4.115604
  C      -8.159011     -6.103834      3.637319
  C      -8.489822     -6.077766      2.132171
  C      -8.231356     -4.697751      1.511307
  C      -8.512709     -3.612102      2.546263
  C      -7.496107     -3.680474      3.695293
  C      -2.628698      4.059152      7.383990
  C      -3.051349      2.661946      6.932359
  C      -1.982614      1.633038      7.246356
  O      -2.446046      0.352627      6.763819
  C      -1.495280     -0.626067      6.683502
  O      -0.332877     -0.493213      7.046066
  N      -2.059693     -1.760815      6.171916
  C      -1.250032     -2.880543      5.739883
  C      -1.660895     -4.287810      6.245973
  C      -2.078901     -4.229453      7.731406
  C      -0.993952     -3.691072      8.681549
  C       0.423202     -4.189738      8.319181
  C       0.357580     -5.435025      7.436862
  C      -0.357836     -5.155090      6.107357
  H       1.760704      0.750788      2.636048
  H       1.389418      1.133610      0.938757
  H       0.443635     -0.098699      1.799948
  H      -0.841062      2.080748      1.617416
  H       0.466804      2.921130      2.456017
  H      -1.395168      2.438977      3.995306
  H       0.072722      1.536165      4.499031
  H      -2.503359     -1.634171      3.414413
  H      -4.603763     -0.395420      1.811934
  H      -5.090250     -1.679382      2.930010
  H      -5.056502     -3.909999      0.484203
  H      -5.938194     -2.501613      1.054888
  H      -6.054288     -2.373625     -1.339944
  H      -4.356266     -2.800120     -1.547885
  H      -4.749554     -0.337838     -1.920452
  H      -5.382093     -0.203339     -0.282646
  H      -3.181964      0.343316      0.264920
  H      -2.530555     -0.381567     -1.200575
  H      -2.421105     -2.552399     -0.302318
  H      -1.814281     -1.520192      0.988738
  H     -11.389689     -0.375047      9.316993
  H     -10.525445     -1.013694     10.732346
  H     -12.258991     -1.340845     10.527530
  H     -11.780369     -2.739994      8.493609
  H     -10.921395     -3.375373      9.904188
  H      -8.826328     -2.204890      9.164772
  H      -9.688414     -1.562136      7.746982
  H      -8.905426     -5.548290      6.561857
  H      -6.728960     -6.306486      5.892734
  H      -6.135030     -4.645599      6.016564
  H      -7.915630     -7.126509      3.964763
  H      -9.070202     -5.823948      4.192237
  H      -9.551975     -6.345544      2.009747
  H      -7.920082     -6.845198      1.586307
  H      -7.179603     -4.620638      1.196169
  H      -8.849282     -4.562356      0.610697
  H      -9.541093     -3.731571      2.930956
  H      -8.470610     -2.610673      2.089362
  H      -7.888846     -3.119769      4.557174
  H      -6.574949     -3.175843      3.370706
  H      -3.407667      4.799378      7.156359
  H      -1.705125      4.377680      6.877265
  H      -2.442627      4.090034      8.468297
  H      -3.992131      2.370019      7.425687
  H      -3.244559      2.653207      5.847617
  H      -1.794735      1.562216      8.330446
  H      -1.028628      1.879618      6.756970
  H      -4.527266     -2.709742      6.122091
  H      -0.235210     -2.653871      6.085708
  H      -1.220140     -2.935562      4.635108
  H      -2.988976     -3.616894      7.813776
  H      -2.364830     -5.250304      8.031631
  H      -1.004388     -2.592071      8.675972
  H      -1.248561     -3.999300      9.707635
  H       0.999112     -4.396981      9.233820
  H       0.976768     -3.400035      7.785242
  H      -0.173838     -6.236184      7.979469
  H       1.368376     -5.822546      7.233303
  H      -0.583071     -6.112680      5.627380
  H       0.332903     -4.637185      5.420255
  N      -4.914199     -2.576512      5.181502
  H      -5.927929     -2.613082      5.347705
  H      -4.718369     -1.603799      4.907808
  H      -2.949804     -1.610107      5.719542
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.463205917940
  N      -3.265305     -3.521353      2.182199
  C      -2.502202     -4.458163      1.337075
  C      -2.018901     -5.645739      2.148292
  N      -3.091779     -6.119795      3.049164
  C      -4.191584     -6.798837      2.328038
  C      -5.440446     -6.772076      3.187797
  N      -5.691800     -5.391125      3.612271
  Mo     -4.001357     -4.303769      3.899251
  N      -2.772978     -4.829634      5.428406
  C      -2.971526     -6.281774      5.506298
  C      -2.575336     -6.947957      4.180015
  H      -4.029376     -6.516403      5.721878
  H      -2.394935     -6.740876      6.331168
  H      -2.974231     -7.973183      4.108134
  H      -1.482252     -7.012312      4.087991
  H      -6.258609     -7.191166      2.580031
  H      -5.314464     -7.465950      4.047603
  H      -4.388248     -6.234356      1.405516
  H      -3.904532     -7.831922      2.053872
  H      -1.602851     -3.988541      0.901138
  H      -3.104328     -4.805615      0.469910
  H      -1.193375     -5.326914      2.799264
  H      -1.648139     -6.450670      1.482025
  C       0.949169      0.892532      1.913412
  C      -0.038086      1.960852      2.379807
  C      -0.684010      1.646461      3.721700
  O      -1.371996      0.372182      3.704865
  C      -2.638297      0.386022      3.188452
  O      -3.217260      1.390265      2.789625
  N      -3.157560     -0.876936      3.221482
  C      -4.243764     -1.283463      2.347036
  C      -3.786198     -2.378331      1.367966
  C      -5.022669     -2.816789      0.522222
  C      -5.061209     -2.233505     -0.896368
  C      -4.669356     -0.754874     -0.896764
  C      -3.227926     -0.559198     -0.366395
  C      -2.720950     -1.782735      0.416951
  C     -11.290130     -1.226482      9.993314
  C     -10.966784     -2.502491      9.216892
  C      -9.649888     -2.378320      8.476473
  O      -9.420056     -3.621428      7.769783
  C      -8.250281     -3.683040      7.068819
  O      -7.422559     -2.773182      7.029046
  N      -8.141583     -4.877974      6.435359
  C      -6.969191     -5.251715      5.663754
  C      -7.067586     -5.116641      4.116242
  C      -8.156565     -6.109078      3.645796
  C      -8.496811     -6.087884      2.142345
  C      -8.232201     -4.713630      1.511476
  C      -8.508673     -3.618955      2.538089
  C      -7.497177     -3.683172      3.691984
  C      -2.655760      4.053577      7.377123
  C      -3.070904      2.655434      6.922096
  C      -1.995991      1.631672      7.232042
  O      -2.452950      0.350027      6.746905
  C      -1.499763     -0.627103      6.674248
  O      -0.340599     -0.492731      7.046637
  N      -2.058752     -1.763061      6.161660
  C      -1.245075     -2.883759      5.739091
  C      -1.660032     -4.290309      6.243944
  C      -2.080608     -4.230240      7.728604
  C      -0.995619     -3.691710      8.678380
  C       0.418186     -4.209002      8.327201
  C       0.345339     -5.451279      7.441651
  C      -0.357331     -5.159133      6.108277
  H       1.763399      0.757337      2.642066
  H       1.399828      1.164530      0.948684
  H       0.449325     -0.078725      1.789124
  H      -0.832568      2.105012      1.631627
  H       0.473654      2.932121      2.485877
  H      -1.394346      2.433508      4.011720
  H       0.073383      1.527012      4.509270
  H      -2.500381     -1.636649      3.410040
  H      -4.603192     -0.396494      1.812558
  H      -5.087720     -1.682553      2.929565
  H      -5.044294     -3.915864      0.478845
  H      -5.935386     -2.520905      1.066198
  H      -6.066476     -2.367598     -1.326258
  H      -4.370523     -2.793857     -1.549099
  H      -4.766035     -0.330603     -1.907164
  H      -5.383102     -0.202091     -0.263226
  H      -3.176290      0.343190      0.260698
  H      -2.538955     -0.387194     -1.208107
  H      -2.423733     -2.554464     -0.305733
  H      -1.812652     -1.521938      0.982932
  H     -11.368969     -0.358886      9.321063
  H     -10.510312     -1.003637     10.736994
  H     -12.244728     -1.323356     10.528099
  H     -11.768117     -2.721511      8.493454
  H     -10.912745     -3.361975      9.903930
  H      -8.813241     -2.196931      9.168845
  H      -9.671275     -1.550744      7.749982
  H      -8.895415     -5.542593      6.573721
  H      -6.725490     -6.301182      5.895854
  H      -6.128556     -4.641512      6.015058
  H      -7.906070     -7.129565      3.974482
  H      -9.064944     -5.831225      4.206062
  H      -9.561971     -6.346745      2.027471
  H      -7.937295     -6.863462      1.597073
  H      -7.180618     -4.643855      1.194009
  H      -8.851065     -4.581511      0.610885
  H      -9.539273     -3.728707      2.919614
  H      -8.458446     -2.621278      2.073711
  H      -7.896290     -3.122780      4.550969
  H      -6.576019     -3.176000      3.371534
  H      -3.439251      4.789999      7.152763
  H      -1.734678      4.379047      6.870226
  H      -2.468528      4.081826      8.461316
  H      -4.009098      2.356551      7.416271
  H      -3.266120      2.648404      5.837704
  H      -1.806334      1.559785      8.315727
  H      -1.044073      1.884764      6.741910
  H      -4.517892     -2.706983      6.117450
  H      -0.233676     -2.657724      6.095305
  H      -1.203853     -2.938121      4.634496
  H      -2.989770     -3.616112      7.808991
  H      -2.368115     -5.250172      8.030177
  H      -0.995355     -2.592771      8.660332
  H      -1.258323     -3.986016      9.706472
  H       0.984337     -4.425041      9.245856
  H       0.986017     -3.425664      7.798582
  H      -0.198834     -6.248459      7.977627
  H       1.353387     -5.848920      7.244071
  H      -0.580254     -6.112164      5.617958
  H       0.340985     -4.637258      5.432001
  N      -4.911592     -2.576672      5.179843
  H      -5.924179     -2.614120      5.354131
  H      -4.721006     -1.603465      4.903956
  H      -2.946248     -1.615296      5.701114
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.463216278174
  N      -3.252823     -3.511055      2.191723
  C      -2.483228     -4.442399      1.346444
  C      -2.004959     -5.633964      2.154379
  N      -3.082437     -6.111676      3.047692
  C      -4.180655     -6.784774      2.319141
  C      -5.433050     -6.763200      3.174618
  N      -5.683944     -5.385640      3.609466
  Mo     -3.993935     -4.299575      3.903953
  N      -2.766803     -4.830182      5.429141
  C      -2.964883     -6.282212      5.504238
  C      -2.570936     -6.946401      4.176164
  H      -4.023005     -6.516638      5.719765
  H      -2.387747     -6.742562      6.327953
  H      -2.975908     -7.968761      4.101157
  H      -1.477904     -7.017549      4.084294
  H      -6.249273     -7.175838      2.559703
  H      -5.311264     -7.465265      4.028772
  H      -4.374695     -6.213456      1.400241
  H      -3.893538     -7.816047      2.038094
  H      -1.582061     -3.968231      0.919326
  H      -3.079285     -4.785707      0.473489
  H      -1.182244     -5.318873      2.810789
  H      -1.631437     -6.436226      1.486477
  C       0.960904      0.877642      1.851488
  C      -0.016196      1.951145      2.327397
  C      -0.650725      1.640344      3.675323
  O      -1.346465      0.370324      3.669618
  C      -2.620631      0.389840      3.173549
  O      -3.196259      1.393822      2.769638
  N      -3.145297     -0.870952      3.217761
  C      -4.238597     -1.277194      2.352387
  C      -3.784113     -2.374291      1.374062
  C      -5.023533     -2.823703      0.539021
  C      -5.086218     -2.232203     -0.875653
  C      -4.696191     -0.752874     -0.875615
  C      -3.245822     -0.558534     -0.370796
  C      -2.728616     -1.778809      0.412265
  C     -11.282786     -1.219535      9.985552
  C     -10.958415     -2.496025      9.210374
  C      -9.637065     -2.375403      8.477182
  O      -9.406686     -3.619546      7.772786
  C      -8.238506     -3.680416      7.069103
  O      -7.416679     -2.765614      7.018796
  N      -8.128599     -4.876379      6.438057
  C      -6.958232     -5.249357      5.663693
  C      -7.059141     -5.111854      4.116775
  C      -8.150524     -6.103607      3.647676
  C      -8.503331     -6.074413      2.146562
  C      -8.226465     -4.703193      1.514600
  C      -8.493326     -3.605294      2.539947
  C      -7.486676     -3.676719      3.698207
  C      -2.712808      4.039832      7.399152
  C      -3.111644      2.641835      6.929855
  C      -2.032127      1.624475      7.245015
  O      -2.473555      0.342749      6.745900
  C      -1.514805     -0.630262      6.686086
  O      -0.362034     -0.491912      7.077077
  N      -2.061065     -1.765941      6.163680
  C      -1.237893     -2.885017      5.753965
  C      -1.658236     -4.292472      6.250757
  C      -2.086910     -4.236017      7.733223
  C      -1.005571     -3.700837      8.688625
  C       0.405555     -4.237540      8.353130
  C       0.328656     -5.472550      7.458298
  C      -0.354936     -5.161834      6.119383
  H       1.779793      0.736058      2.573570
  H       1.405462      1.148972      0.883801
  H       0.454922     -0.090886      1.730165
  H      -0.815505      2.102158      1.585845
  H       0.502841      2.918799      2.431905
  H      -1.352449      2.432293      3.972853
  H       0.114954      1.515868      4.454213
  H      -2.487946     -1.633053      3.396634
  H      -4.601545     -0.391351      1.819021
  H      -5.078952     -1.679156      2.938940
  H      -5.030544     -3.922503      0.487271
  H      -5.933421     -2.545601      1.096683
  H      -6.097743     -2.365524     -1.290723
  H      -4.405170     -2.787791     -1.542370
  H      -4.811609     -0.323565     -1.881987
  H      -5.399213     -0.204022     -0.227176
  H      -3.181850      0.347884      0.249464
  H      -2.570265     -0.393301     -1.224679
  H      -2.435668     -2.552090     -0.310614
  H      -1.815994     -1.514489      0.969567
  H     -11.355076     -0.351351      9.313322
  H     -10.506820     -0.999189     10.733954
  H     -12.240776     -1.314033     10.514672
  H     -11.756180     -2.712676      8.482343
  H     -10.910287     -3.355992      9.897272
  H      -8.804003     -2.196164      9.174605
  H      -9.651920     -1.548017      7.750432
  H      -8.879996     -5.542653      6.581588
  H      -6.716098     -6.299699      5.893788
  H      -6.115628     -4.641638      6.014829
  H      -7.894175     -7.125196      3.968237
  H      -9.054330     -5.831076      4.217530
  H      -9.572985     -6.317438      2.039263
  H      -7.959583     -6.857135      1.595469
  H      -7.174914     -4.643630      1.195042
  H      -8.845640     -4.565332      0.614911
  H      -9.526282     -3.704152      2.917689
  H      -8.431121     -2.608645      2.074737
  H      -7.890338     -3.121699      4.558425
  H      -6.563915     -3.167924      3.385460
  H      -3.500036      4.771364      7.171826
  H      -1.789223      4.376707      6.904361
  H      -2.537286      4.061433      8.485479
  H      -4.052521      2.331780      7.411957
  H      -3.295562      2.640848      5.843486
  H      -1.854263      1.547374      8.330263
  H      -1.076947      1.888308      6.767205
  H      -4.505806     -2.704636      6.118776
  H      -0.233698     -2.659671      6.130673
  H      -1.173963     -2.934561      4.649942
  H      -2.995557     -3.620689      7.810479
  H      -2.377608     -5.256082      8.030840
  H      -0.993902     -2.602055      8.661272
  H      -1.281115     -3.983543      9.716602
  H       0.957450     -4.467482      9.276989
  H       0.990322     -3.458704      7.836004
  H      -0.231355     -6.267485      7.981385
  H       1.334366     -5.879987      7.269081
  H      -0.573393     -6.107942      5.613002
  H       0.354112     -4.633002      5.460192
  N      -4.907706     -2.577135      5.184678
  H      -5.919002     -2.617327      5.367923
  H      -4.725095     -1.601962      4.909587
  H      -2.942030     -1.621608      5.686396
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.463293807697
  N      -3.250274     -3.514731      2.188550
  C      -2.480671     -4.444885      1.342186
  C      -2.005705     -5.638788      2.148530
  N      -3.084425     -6.116590      3.040324
  C      -4.183689     -6.788073      2.312051
  C      -5.436737     -6.765585      3.167459
  N      -5.686408     -5.387858      3.602944
  Mo     -3.994617     -4.304545      3.899336
  N      -2.767428     -4.836936      5.421399
  C      -2.965927     -6.288725      5.497034
  C      -2.573681     -6.952897      4.168470
  H      -4.024093     -6.522955      5.713540
  H      -2.388285     -6.749103      6.320283
  H      -2.980887     -7.974138      4.093148
  H      -1.480526     -7.026396      4.076092
  H      -6.252979     -7.177048      2.551744
  H      -5.316147     -7.469263      4.020793
  H      -4.377955     -6.216132      1.393625
  H      -3.897868     -7.819443      2.030086
  H      -1.578724     -3.969678      0.917822
  H      -3.076095     -4.785358      0.467678
  H      -1.183069     -5.326083      2.806222
  H      -1.632951     -6.440736      1.479845
  C       0.976567      0.916933      1.918135
  C      -0.016339      1.975515      2.394686
  C      -0.667111      1.640531      3.728461
  O      -1.355756      0.367318      3.693894
  C      -2.624050      0.387189      3.183707
  O      -3.201168      1.393757      2.789084
  N      -3.147699     -0.874661      3.221085
  C      -4.238098     -1.280086      2.352187
  C      -3.778299     -2.374370      1.372052
  C      -5.011088     -2.822581      0.527135
  C      -5.074784     -2.215232     -0.881328
  C      -4.683570     -0.736082     -0.864676
  C      -3.232406     -0.549337     -0.361162
  C      -2.718397     -1.774069      0.418351
  C     -11.249436     -1.224079     10.014789
  C     -10.932105     -2.498306      9.233024
  C      -9.611512     -2.380530      8.497878
  O      -9.388719     -3.622453      7.787131
  C      -8.224800     -3.682922      7.076350
  O      -7.401497     -2.769515      7.025142
  N      -8.119475     -4.877631      6.442037
  C      -6.952670     -5.251872      5.663275
  C      -7.059991     -5.114024      4.116549
  C      -8.153706     -6.106524      3.652260
  C      -8.519318     -6.073861      2.153812
  C      -8.248146     -4.702205      1.521004
  C      -8.503999     -3.604600      2.549498
  C      -7.489376     -3.678264      3.701638
  C      -2.727663      4.047199      7.294480
  C      -3.122256      2.642050      6.843157
  C      -2.042947      1.631021      7.178873
  O      -2.479722      0.341954      6.694138
  C      -1.521591     -0.633499      6.661412
  O      -0.372156     -0.489099      7.060946
  N      -2.060354     -1.771802      6.141212
  C      -1.233115     -2.895063      5.750372
  C      -1.662864     -4.299146      6.247436
  C      -2.101502     -4.236545      7.726624
  C      -1.024002     -3.704854      8.687805
  C       0.385032     -4.257714      8.367879
  C       0.305708     -5.491932      7.472237
  C      -0.361868     -5.174385      6.126860
  H       1.786426      0.772163      2.649571
  H       1.432187      1.205929      0.960743
  H       0.480888     -0.054305      1.776479
  H      -0.805283      2.131618      1.643035
  H       0.493294      2.945457      2.522298
  H      -1.376703      2.424276      4.028706
  H       0.089400      1.507108      4.515127
  H      -2.489863     -1.637191      3.397393
  H      -4.601950     -0.393459      1.821177
  H      -5.077851     -1.687224      2.935700
  H      -5.009296     -3.920563      0.461828
  H      -5.924543     -2.558716      1.085593
  H      -6.086625     -2.343469     -1.296967
  H      -4.394560     -2.763153     -1.555145
  H      -4.800539     -0.293989     -1.865428
  H      -5.385743     -0.194995     -0.209088
  H      -3.164787      0.355295      0.261383
  H      -2.557313     -0.383799     -1.215380
  H      -2.422213     -2.543736     -0.307105
  H      -1.808097     -1.513271      0.981180
  H     -11.320218     -0.352629      9.346635
  H     -10.470576     -1.009800     10.761949
  H     -12.206228     -1.317307     10.546286
  H     -11.731973     -2.707768      8.505207
  H     -10.886792     -3.361768      9.915720
  H      -8.776389     -2.209081      9.194868
  H      -9.623381     -1.549261      7.775568
  H      -8.870978     -5.543296      6.587763
  H      -6.710901     -6.302368      5.892676
  H      -6.107438     -4.645065      6.009940
  H      -7.891739     -7.128669      3.966650
  H      -9.053299     -5.839042      4.230845
  H      -9.589954     -6.315852      2.053951
  H      -7.980415     -6.856083      1.597438
  H      -7.200219     -4.643851      1.190305
  H      -8.876355     -4.562510      0.627768
  H      -9.534297     -3.702202      2.934170
  H      -8.443263     -2.607710      2.084764
  H      -7.887453     -3.124942      4.565347
  H      -6.568352     -3.169633      3.384054
  H      -3.515437      4.773813      7.053395
  H      -1.802720      4.378899      6.798744
  H      -2.556786      4.084876      8.381123
  H      -4.065078      2.337398      7.324854
  H      -3.300806      2.625607      5.756054
  H      -1.871470      1.569344      8.266010
  H      -1.085577      1.889669      6.702610
  H      -4.490674     -2.703025      6.109473
  H      -0.234685     -2.671496      6.143435
  H      -1.149091     -2.947512      4.647982
  H      -3.007396     -3.616071      7.795911
  H      -2.400894     -5.253966      8.024224
  H      -1.002736     -2.606257      8.653137
  H      -1.311656     -3.977622      9.715185
  H       0.925431     -4.493662      9.296902
  H       0.982153     -3.484565      7.856006
  H      -0.266744     -6.281860      7.989491
  H       1.309649     -5.907780      7.292350
  H      -0.580544     -6.118001      5.614862
  H       0.357462     -4.647907      5.477422
  N      -4.904215     -2.581229      5.179549
  H      -5.913471     -2.622035      5.374694
  H      -4.727885     -1.605516      4.901473
  H      -2.935419     -1.632036      5.648786
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.463364047581
  N      -3.250810     -3.508055      2.183015
  C      -2.484203     -4.440483      1.336394
  C      -2.008145     -5.633375      2.143997
  N      -3.086773     -6.110582      3.036089
  C      -4.185956     -6.782744      2.308235
  C      -5.439180     -6.757955      3.163389
  N      -5.689006     -5.379243      3.596035
  Mo     -3.996426     -4.296881      3.894482
  N      -2.771866     -4.831893      5.417926
  C      -2.974924     -6.283435      5.492793
  C      -2.577147     -6.946233      4.165477
  H      -4.034333     -6.516030      5.704412
  H      -2.402392     -6.746001      6.318355
  H      -2.980947     -7.968844      4.087957
  H      -1.483646     -7.015515      4.076790
  H      -6.255694     -7.170620      2.548576
  H      -5.319511     -7.460082      4.017953
  H      -4.379504     -6.212540      1.388577
  H      -3.900760     -7.814778      2.028344
  H      -1.582706     -3.967024      0.909006
  H      -3.082332     -4.781800      0.464053
  H      -1.186071     -5.319112      2.801564
  H      -1.634874     -6.435850      1.476231
  C       0.986217      0.892407      1.906331
  C       0.000265      1.958579      2.380231
  C      -0.647010      1.633933      3.718047
  O      -1.342360      0.364216      3.688924
  C      -2.611114      0.389683      3.180492
  O      -3.185178      1.399196      2.789167
  N      -3.140280     -0.869967      3.218644
  C      -4.231912     -1.270932      2.349106
  C      -3.776258     -2.365858      1.367230
  C      -5.010976     -2.810403      0.523355
  C      -5.069929     -2.211397     -0.889052
  C      -4.676916     -0.732737     -0.878104
  C      -3.227965     -0.544780     -0.369796
  C      -2.715497     -1.768225      0.412853
  C     -11.223255     -1.245963     10.065399
  C     -10.915746     -2.511075      9.265186
  C      -9.598786     -2.389187      8.524239
  O      -9.385865     -3.622016      7.794520
  C      -8.224719     -3.678658      7.078961
  O      -7.389902     -2.774923      7.049376
  N      -8.124102     -4.868420      6.434353
  C      -6.956319     -5.243167      5.656782
  C      -7.063214     -5.108561      4.108819
  C      -8.149941     -6.108017      3.645298
  C      -8.500752     -6.090120      2.143581
  C      -8.238320     -4.718869      1.506779
  C      -8.514253     -3.620300      2.529365
  C      -7.501613     -3.677680      3.684577
  C      -2.736587      4.049181      7.292854
  C      -3.128589      2.644160      6.838054
  C      -2.053053      1.632313      7.183182
  O      -2.485129      0.344659      6.690245
  C      -1.525674     -0.629777      6.660626
  O      -0.381482     -0.488186      7.076184
  N      -2.061825     -1.768376      6.136918
  C      -1.234005     -2.893885      5.755051
  C      -1.671598     -4.295417      6.251176
  C      -2.122140     -4.228547      7.726673
  C      -1.051940     -3.701328      8.698326
  C       0.360781     -4.248620      8.386283
  C       0.290061     -5.485002      7.492444
  C      -0.371672     -5.173694      6.142459
  H       1.799133      0.749354      2.634749
  H       1.438484      1.172789      0.944730
  H       0.485142     -0.077274      1.773416
  H      -0.791076      2.113172      1.630642
  H       0.514489      2.927168      2.499354
  H      -1.351938      2.422368      4.016610
  H       0.111401      1.500544      4.502879
  H      -2.484424     -1.634842      3.393063
  H      -4.592929     -0.382474      1.819095
  H      -5.071857     -1.675553      2.933236
  H      -5.016806     -3.908928      0.465631
  H      -5.923593     -2.536056      1.078213
  H      -6.081252     -2.340397     -1.305613
  H      -4.389220     -2.763725     -1.558837
  H      -4.789345     -0.294395     -1.881041
  H      -5.382104     -0.188625     -0.228082
  H      -3.162821      0.360750      0.251626
  H      -2.550551     -0.380078     -1.222335
  H      -2.419380     -2.539527     -0.310905
  H      -1.805216     -1.507180      0.975682
  H     -11.295714     -0.365774      9.408987
  H     -10.438550     -1.043742     10.809865
  H     -12.176662     -1.342802     10.602293
  H     -11.720490     -2.707293      8.538992
  H     -10.870741     -3.383671      9.936162
  H      -8.758874     -2.231476      9.218590
  H      -9.610812     -1.547619      7.813915
  H      -8.876869     -5.533532      6.576047
  H      -6.712513     -6.292545      5.888529
  H      -6.111901     -4.634023      6.001174
  H      -7.888828     -7.126950      3.970830
  H      -9.055972     -5.837830      4.212660
  H      -9.567343     -6.345882      2.034768
  H      -7.945982     -6.868749      1.597990
  H      -7.187721     -4.651205      1.186224
  H      -8.859102     -4.589860      0.606894
  H      -9.544210     -3.731718      2.911364
  H      -8.466085     -2.624329      2.061432
  H      -7.904106     -3.121345      4.544039
  H      -6.583644     -3.165498      3.364167
  H      -3.522061      4.776180      7.045333
  H      -1.807597      4.380241      6.804351
  H      -2.574306      4.087547      8.380781
  H      -4.076054      2.340493      7.311085
  H      -3.297305      2.628330      5.749364
  H      -1.893413      1.567545      8.271923
  H      -1.090576      1.891753      6.717780
  H      -4.489890     -2.693115      6.106484
  H      -0.238244     -2.671999      6.156000
  H      -1.139603     -2.948538      4.653893
  H      -3.025968     -3.603996      7.787212
  H      -2.430059     -5.244228      8.021665
  H      -1.033166     -2.602468      8.671110
  H      -1.346540     -3.980828      9.721980
  H       0.896988     -4.481595      9.318460
  H       0.957281     -3.473568      7.876862
  H      -0.282411     -6.275155      8.009047
  H       1.296288     -5.897962      7.318840
  H      -0.589977     -6.119512      5.634961
  H       0.351331     -4.651998      5.493179
  N      -4.904733     -2.572276      5.176010
  H      -5.913746     -2.612209      5.371975
  H      -4.727337     -1.596488      4.898838
  H      -2.930529     -1.628083      5.636308
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.463483605194
  N      -3.253903     -3.501364      2.180710
  C      -2.491620     -4.433173      1.329318
  C      -2.009088     -5.625929      2.133905
  N      -3.083419     -6.106103      3.029407
  C      -4.184839     -6.778463      2.304596
  C      -5.435174     -6.755008      3.164304
  N      -5.684582     -5.376910      3.599797
  Mo     -3.991652     -4.294217      3.894729
  N      -2.761507     -4.833061      5.412640
  C      -2.968221     -6.284679      5.485248
  C      -2.569545     -6.942942      4.156265
  H      -4.027691     -6.516914      5.695988
  H      -2.397137     -6.750511      6.309897
  H      -2.969358     -7.967143      4.076076
  H      -1.476070     -7.006800      4.066845
  H      -6.253764     -7.167402      2.551973
  H      -5.312932     -7.458139      4.017346
  H      -4.381615     -6.208050      1.385730
  H      -3.900402     -7.810228      2.023278
  H      -1.592955     -3.959204      0.896530
  H      -3.094749     -4.774815      0.460594
  H      -1.185475     -5.310437      2.788862
  H      -1.636737     -6.426890      1.463822
  C       0.989610      0.875310      1.903653
  C       0.009556      1.946276      2.378918
  C      -0.633075      1.627322      3.720529
  O      -1.331935      0.359224      3.694704
  C      -2.603907      0.389190      3.194647
  O      -3.179090      1.401619      2.812726
  N      -3.133493     -0.870520      3.226034
  C      -4.229976     -1.264821      2.358944
  C      -3.783592     -2.357531      1.370221
  C      -5.026480     -2.799147      0.537340
  C      -5.094811     -2.204430     -0.876634
  C      -4.701133     -0.726085     -0.872049
  C      -3.249849     -0.536818     -0.371575
  C      -2.730706     -1.760009      0.406948
  C     -11.247471     -1.243971     10.030408
  C     -10.922254     -2.520014      9.255008
  C      -9.607600     -2.393779      8.510734
  O      -9.378620     -3.636551      7.802646
  C      -8.214880     -3.692087      7.091331
  O      -7.393611     -2.777015      7.042494
  N      -8.110482     -4.882290      6.447895
  C      -6.943980     -5.251429      5.665311
  C      -7.056470     -5.108091      4.118106
  C      -8.145133     -6.102074      3.649895
  C      -8.488726     -6.078731      2.146913
  C      -8.224312     -4.704128      1.518891
  C      -8.505778     -3.611324      2.547050
  C      -7.493867     -3.674078      3.702758
  C      -2.740420      4.047779      7.266787
  C      -3.129945      2.639450      6.819174
  C      -2.054005      1.630791      7.172353
  O      -2.482076      0.341326      6.680488
  C      -1.521393     -0.632243      6.660652
  O      -0.382992     -0.490387      7.091651
  N      -2.051641     -1.772082      6.131771
  C      -1.220326     -2.897829      5.759631
  C      -1.664100     -4.298430      6.251911
  C      -2.123182     -4.230886      7.724686
  C      -1.058244     -3.708974      8.704398
  C       0.355768     -4.256264      8.400083
  C       0.288256     -5.492120      7.504329
  C      -0.364576     -5.178141      6.150826
  H       1.805800      0.731978      2.628460
  H       1.438314      1.151123      0.939001
  H       0.484041     -0.092563      1.775439
  H      -0.785212      2.100008      1.632781
  H       0.526896      2.914053      2.490973
  H      -1.335513      2.417914      4.019104
  H       0.127390      1.494839      4.503367
  H      -2.475689     -1.636431      3.388954
  H      -4.591499     -0.373068      1.834518
  H      -5.066765     -1.668816      2.947021
  H      -5.036959     -3.897968      0.483312
  H      -5.933870     -2.519113      1.098143
  H      -6.109430     -2.334521     -1.284657
  H      -4.419171     -2.758770     -1.549950
  H      -4.818027     -0.290001     -1.875454
  H      -5.403697     -0.180198     -0.220392
  H      -3.182239      0.368267      0.250155
  H      -2.578247     -0.370626     -1.228406
  H      -2.440787     -2.531489     -0.319106
  H      -1.815522     -1.498606      0.961623
  H     -11.334697     -0.378366      9.356633
  H     -10.464590     -1.014751     10.769031
  H     -12.198290     -1.344521     10.571180
  H     -11.724463     -2.741742      8.533293
  H     -10.864804     -3.378520      9.942961
  H      -8.769250     -2.212483      9.201036
  H      -9.631563     -1.565144      7.785601
  H      -8.863526     -5.548095      6.584852
  H      -6.696261     -6.301141      5.890618
  H      -6.099686     -4.641114      6.007708
  H      -7.889845     -7.123080      3.973664
  H      -9.052844     -5.829957      4.213867
  H      -9.554363     -6.335850      2.031614
  H      -7.929545     -6.854031      1.601072
  H      -7.171567     -4.634196      1.205269
  H      -8.839792     -4.571452      0.616049
  H      -9.535561     -3.729592      2.927716
  H      -8.461396     -2.612356      2.085488
  H      -7.895355     -3.122226      4.565683
  H      -6.575382     -3.160702      3.385192
  H      -3.526686      4.772136      7.013933
  H      -1.811360      4.377303      6.777416
  H      -2.579494      4.093553      8.354616
  H      -4.078344      2.337601      7.291381
  H      -3.295732      2.617494      5.730119
  H      -1.898875      1.568786      8.261860
  H      -1.089929      1.890503      6.710228
  H      -4.472139     -2.692606      6.112299
  H      -0.228484     -2.675883      6.170661
  H      -1.113925     -2.953438      4.660011
  H      -3.025426     -3.603411      7.780156
  H      -2.437622     -5.245768      8.015931
  H      -1.037975     -2.610014      8.681115
  H      -1.359876     -3.991023      9.725336
  H       0.885718     -4.491158      9.335355
  H       0.956136     -3.481159      7.895596
  H      -0.288341     -6.281615      8.016998
  H       1.295007     -5.906270      7.336642
  H      -0.580442     -6.121955      5.639332
  H       0.363268     -4.655425      5.507623
  N      -4.896577     -2.572656      5.185357
  H      -5.903507     -2.615839      5.390584
  H      -4.723675     -1.595912      4.909035
  H      -2.912740     -1.633083      5.619822
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.463687193361
  N      -3.247168     -3.490973      2.179341
  C      -2.486653     -4.422834      1.326309
  C      -2.001308     -5.615746      2.129457
  N      -3.074415     -6.098478      3.024758
  C      -4.176092     -6.771330      2.300488
  C      -5.426514     -6.747477      3.160390
  N      -5.677356     -5.368979      3.594042
  Mo     -3.984568     -4.287912      3.893805
  N      -2.755142     -4.832353      5.409806
  C      -2.969295     -6.283340      5.478772
  C      -2.559753     -6.935678      4.151092
  H      -4.030835     -6.513690      5.680015
  H      -2.407215     -6.753643      6.306939
  H      -2.951769     -7.962642      4.065173
  H      -1.465496     -6.989823      4.067696
  H      -6.244457     -7.161807      2.548845
  H      -5.304205     -7.449069      4.014358
  H      -4.372754     -6.201996      1.380955
  H      -3.892330     -7.803463      2.020103
  H      -1.589014     -3.948814      0.891410
  H      -3.091425     -4.764744      0.458915
  H      -1.178092     -5.299738      2.784649
  H      -1.628221     -6.415323      1.458162
  C       1.010012      0.855827      1.871290
  C       0.038583      1.931402      2.353948
  C      -0.593429      1.617063      3.702241
  O      -1.297214      0.351167      3.682208
  C      -2.577257      0.388589      3.203515
  O      -3.154634      1.405060      2.836032
  N      -3.107874     -0.871143      3.226508
  C      -4.213374     -1.254268      2.364931
  C      -3.779499     -2.346582      1.371119
  C      -5.031029     -2.784059      0.550427
  C      -5.113859     -2.185420     -0.861213
  C      -4.715532     -0.708561     -0.856388
  C      -3.258158     -0.525993     -0.372038
  C      -2.734473     -1.752541      0.397529
  C     -11.230142     -1.306028     10.078165
  C     -10.900561     -2.576300      9.295300
  C      -9.595915     -2.434102      8.536511
  O      -9.363309     -3.671702      7.820194
  C      -8.205635     -3.714828      7.098350
  O      -7.386177     -2.797921      7.055057
  N      -8.099099     -4.900379      6.446856
  C      -6.932518     -5.260370      5.660248
  C      -7.047154     -5.097665      4.115340
  C      -8.146362     -6.072484      3.633597
  C      -8.491348     -6.020670      2.131578
  C      -8.207810     -4.640385      1.525350
  C      -8.478643     -3.559522      2.569639
  C      -7.468218     -3.651937      3.724228
  C      -2.784662      4.053631      7.146825
  C      -3.163618      2.634179      6.725267
  C      -2.093064      1.635750      7.121508
  O      -2.507485      0.336800      6.643090
  C      -1.546417     -0.636373      6.670628
  O      -0.423943     -0.486588      7.138665
  N      -2.052617     -1.779142      6.125152
  C      -1.206777     -2.904946      5.788463
  C      -1.669589     -4.303104      6.268558
  C      -2.155116     -4.234952      7.732711
  C      -1.105108     -3.724241      8.733144
  C       0.308290     -4.287300      8.458225
  C       0.244448     -5.519279      7.555479
  C      -0.372923     -5.189171      6.189899
  H       1.832543      0.710557      2.588613
  H       1.451142      1.128405      0.902185
  H       0.498749     -0.109510      1.748251
  H      -0.763115      2.085249      1.615376
  H       0.559777      2.898123      2.456846
  H      -1.291332      2.410100      4.004922
  H       0.172365      1.484405      4.479487
  H      -2.446076     -1.638756      3.364833
  H      -4.572803     -0.358126      1.845961
  H      -5.047445     -1.655742      2.958282
  H      -5.042375     -3.882766      0.492923
  H      -5.932370     -2.505136      1.121599
  H      -6.133957     -2.312233     -1.256317
  H      -4.447554     -2.739506     -1.544001
  H      -4.841855     -0.267941     -1.856664
  H      -5.409637     -0.162878     -0.195156
  H      -3.179959      0.377296      0.251136
  H      -2.596608     -0.360523     -1.236756
  H      -2.456854     -2.524260     -0.333132
  H      -1.811394     -1.495458      0.941030
  H     -11.335533     -0.439742      9.407876
  H     -10.440790     -1.069834     10.807702
  H     -12.173003     -1.418590     10.630382
  H     -11.708561     -2.803986      8.581877
  H     -10.826800     -3.436207      9.979900
  H      -8.751214     -2.247611      9.217465
  H      -9.636518     -1.602766      7.815172
  H      -8.847138     -5.571825      6.583888
  H      -6.681719     -6.311900      5.872748
  H      -6.088617     -4.650688      6.004273
  H      -7.901887     -7.101536      3.939908
  H      -9.050990     -5.801184      4.203173
  H      -9.560591     -6.261189      2.013401
  H      -7.943975     -6.795438      1.573241
  H      -7.152665     -4.579382      1.217468
  H      -8.817761     -4.487366      0.622098
  H      -9.509582     -3.674431      2.948682
  H      -8.425027     -2.553930      2.124040
  H      -7.862688     -3.110175      4.597066
  H      -6.543541     -3.143419      3.415872
  H      -3.568132      4.769781      6.863619
  H      -1.848252      4.373877      6.665391
  H      -2.642233      4.126476      8.235756
  H      -4.120445      2.341774      7.186220
  H      -3.308382      2.586863      5.633981
  H      -1.961307      1.593470      8.214939
  H      -1.119711      1.889418      6.675381
  H      -4.452520     -2.684251      6.110179
  H      -0.231417     -2.681655      6.237230
  H      -1.056925     -2.963418      4.694157
  H      -3.053810     -3.601067      7.773349
  H      -2.484159     -5.248176      8.014267
  H      -1.072075     -2.625506      8.708985
  H      -1.431149     -4.000662      9.748145
  H       0.813700     -4.533022      9.404217
  H       0.929656     -3.518064      7.970726
  H      -0.353816     -6.303040      8.051550
  H       1.249459     -5.945429      7.408786
  H      -0.580987     -6.124889      5.661093
  H       0.373704     -4.662779      5.571369
  N      -4.892747     -2.569642      5.189668
  H      -5.896288     -2.618810      5.410561
  H      -4.729370     -1.591478      4.913333
  H      -2.889517     -1.647052      5.573090
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.463894058949
  N      -3.244690     -3.477976      2.177050
  C      -2.489179     -4.408962      1.319294
  C      -1.999820     -5.602646      2.118422
  N      -3.068850     -6.087903      3.016996
  C      -4.172079     -6.761282      2.296459
  C      -5.419051     -6.738142      3.160428
  N      -5.672483     -5.359262      3.590298
  Mo     -3.978968     -4.278937      3.893371
  N      -2.747221     -4.829965      5.404714
  C      -2.965400     -6.280399      5.468005
  C      -2.548869     -6.925589      4.140074
  H      -4.028256     -6.510441      5.662882
  H      -2.408516     -6.754898      6.297315
  H      -2.931868     -7.955522      4.048965
  H      -1.453839     -6.968626      4.059050
  H      -6.237999     -7.156907      2.553195
  H      -5.291788     -7.436525      4.016407
  H      -4.372178     -6.192591      1.377397
  H      -3.888970     -7.793458      2.015498
  H      -1.593726     -3.934708      0.879905
  H      -3.098537     -4.750145      0.454730
  H      -1.174324     -5.286988      2.770986
  H      -1.628762     -6.400598      1.444083
  C       1.042975      0.860691      1.842364
  C       0.069230      1.931213      2.331812
  C      -0.553655      1.612566      3.683494
  O      -1.259909      0.348027      3.661715
  C      -2.546458      0.392455      3.201233
  O      -3.127527      1.413666      2.853291
  N      -3.080764     -0.866099      3.222720
  C      -4.198521     -1.238415      2.371836
  C      -3.775893     -2.329647      1.373413
  C      -5.031087     -2.758329      0.554398
  C      -5.119050     -2.146031     -0.851016
  C      -4.713944     -0.671189     -0.832612
  C      -3.251601     -0.502170     -0.358328
  C      -2.731608     -1.737676      0.398656
  C     -11.229632     -1.327772     10.081366
  C     -10.891652     -2.598538      9.302957
  C      -9.583231     -2.453828      8.551316
  O      -9.343876     -3.691668      7.837611
  C      -8.184453     -3.731792      7.118438
  O      -7.368534     -2.811693      7.074188
  N      -8.079471     -4.912494      6.458122
  C      -6.916106     -5.265687      5.664529
  C      -7.040418     -5.096726      4.121242
  C      -8.136173     -6.076653      3.643677
  C      -8.496873     -6.018620      2.145892
  C      -8.242464     -4.628980      1.546799
  C      -8.505803     -3.560404      2.605001
  C      -7.473453     -3.651824      3.739246
  C      -2.822746      4.048565      7.058259
  C      -3.188120      2.623108      6.645388
  C      -2.129230      1.630960      7.086094
  O      -2.526718      0.326614      6.607656
  C      -1.565270     -0.644380      6.673796
  O      -0.459937     -0.490026      7.179367
  N      -2.047953     -1.787564      6.112253
  C      -1.189880     -2.913541      5.809407
  C      -1.670736     -4.308651      6.279046
  C      -2.177215     -4.240870      7.736373
  C      -1.137504     -3.745594      8.754761
  C       0.273059     -4.325209      8.500178
  C       0.208365     -5.551663      7.589567
  C      -0.379700     -5.204112      6.215809
  H       1.871109      0.719936      2.553994
  H       1.476284      1.135653      0.870396
  H       0.535587     -0.106979      1.722365
  H      -0.738039      2.081102      1.598300
  H       0.585909      2.900631      2.431114
  H      -1.248279      2.405234      3.994266
  H       0.216972      1.475538      4.455064
  H      -2.417654     -1.636609      3.338049
  H      -4.556566     -0.338361      1.858419
  H      -5.029484     -1.638163      2.971440
  H      -5.043067     -3.856393      0.486396
  H      -5.929900     -2.484184      1.131390
  H      -6.142183     -2.264975     -1.240675
  H      -4.459016     -2.696159     -1.542951
  H      -4.846198     -0.217645     -1.826331
  H      -5.400124     -0.130471     -0.159033
  H      -3.162091      0.396015      0.270886
  H      -2.595538     -0.335481     -1.226954
  H      -2.464420     -2.506788     -0.338797
  H      -1.803155     -1.490716      0.937763
  H     -11.333470     -0.463069      9.408795
  H     -10.445641     -1.087828     10.815411
  H     -12.175649     -1.442019     10.627852
  H     -11.694825     -2.829877      8.585265
  H     -10.819435     -3.456957      9.989571
  H      -8.742374     -2.264300      9.236154
  H      -9.622260     -1.623677      7.828460
  H      -8.828463     -5.584150      6.588564
  H      -6.660188     -6.317153      5.871003
  H      -6.072303     -4.653787      6.004398
  H      -7.880711     -7.106080      3.939948
  H      -9.037424     -5.817818      4.224364
  H      -9.562897     -6.276977      2.037059
  H      -7.942295     -6.779903      1.576361
  H      -7.194255     -4.551935      1.219908
  H      -8.870998     -4.475626      0.656474
  H      -9.528366     -3.689589      3.002151
  H      -8.471127     -2.550649      2.167035
  H      -7.852769     -3.112623      4.620273
  H      -6.556433     -3.140119      3.414244
  H      -3.598707      4.759549      6.743144
  H      -1.873524      4.363404      6.598793
  H      -2.711114      4.137260      8.149630
  H      -4.158097      2.336118      7.081660
  H      -3.299971      2.561177      5.550943
  H      -2.031164      1.599816      8.183371
  H      -1.142825      1.881527      6.667633
  H      -4.425813     -2.673548      6.110527
  H      -0.231373     -2.689193      6.292848
  H      -0.999549     -2.974763      4.721152
  H      -3.070173     -3.598334      7.766752
  H      -2.522164     -5.251774      8.007395
  H      -1.091234     -2.647155      8.734884
  H      -1.483232     -4.020719      9.763621
  H       0.759719     -4.582406      9.452883
  H       0.911938     -3.561695      8.026667
  H      -0.409733     -6.329384      8.070558
  H       1.209953     -5.990665      7.458247
  H      -0.584878     -6.132094      5.671980
  H       0.383081     -4.676882      5.617922
  N      -4.884120     -2.564322      5.198288
  H      -5.883297     -2.618282      5.437704
  H      -4.730039     -1.584940      4.921677
  H      -2.860401     -1.662813      5.521761
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.464111627391
  N      -3.245471     -3.473410      2.169010
  C      -2.496171     -4.407069      1.309897
  C      -2.001422     -5.597592      2.109649
  N      -3.066314     -6.081511      3.013576
  C      -4.171601     -6.755433      2.296792
  C      -5.416186     -6.730391      3.162851
  N      -5.668931     -5.350897      3.591444
  Mo     -3.974241     -4.271232      3.891387
  N      -2.737774     -4.823242      5.400609
  C      -2.958190     -6.273568      5.463024
  C      -2.542226     -6.917779      4.135024
  H      -4.020954     -6.503391      5.659228
  H      -2.400738     -6.748756      6.291589
  H      -2.920996     -7.949214      4.043675
  H      -1.446948     -6.955790      4.053121
  H      -6.236748     -7.149487      2.557853
  H      -5.287545     -7.427377      4.019941
  H      -4.372999     -6.188581      1.376985
  H      -3.889747     -7.788430      2.017350
  H      -1.603364     -3.935236      0.862331
  H      -3.111102     -4.751796      0.450396
  H      -1.173377     -5.279539      2.757850
  H      -1.632485     -6.396490      1.435243
  C       1.069427      0.877805      1.833923
  C       0.090438      1.939571      2.331865
  C      -0.528181      1.609006      3.682386
  O      -1.232125      0.343639      3.648837
  C      -2.520536      0.391429      3.193220
  O      -3.105848      1.416123      2.862717
  N      -3.053999     -0.867368      3.205784
  C      -4.183439     -1.229463      2.365440
  C      -3.775227     -2.324578      1.366075
  C      -5.037010     -2.748266      0.554022
  C      -5.128906     -2.137229     -0.852039
  C      -4.714696     -0.664971     -0.839739
  C      -3.248214     -0.504643     -0.373207
  C      -2.732581     -1.742175      0.383500
  C     -11.224133     -1.348053     10.096930
  C     -10.886326     -2.615299      9.312576
  C      -9.570221     -2.472871      8.574217
  O      -9.331747     -3.706643      7.853302
  C      -8.170306     -3.745712      7.137535
  O      -7.346888     -2.831566      7.109059
  N      -8.068648     -4.921421      6.467722
  C      -6.907351     -5.269959      5.669421
  C      -7.035524     -5.091197      4.127384
  C      -8.131152     -6.067933      3.644340
  C      -8.489705     -6.000796      2.146935
  C      -8.264242     -4.599266      1.561350
  C      -8.517391     -3.545117      2.636412
  C      -7.469671     -3.643820      3.755025
  C      -2.864289      4.042563      7.015836
  C      -3.210766      2.617088      6.587723
  C      -2.162396      1.627548      7.058178
  O      -2.540450      0.322795      6.564216
  C      -1.580194     -0.646547      6.662162
  O      -0.495869     -0.493914      7.211881
  N      -2.041905     -1.790575      6.087376
  C      -1.173380     -2.917366      5.820232
  C      -1.667821     -4.308215      6.286188
  C      -2.190754     -4.235540      7.737821
  C      -1.157559     -3.755482      8.769844
  C       0.246990     -4.358740      8.534738
  C       0.175609     -5.580444      7.618192
  C      -0.381079     -5.211885      6.237787
  H       1.900754      0.739357      2.542095
  H       1.497985      1.160112      0.861935
  H       0.567630     -0.092492      1.710626
  H      -0.720506      2.087908      1.601599
  H       0.600903      2.911782      2.434182
  H      -1.223826      2.397483      4.000744
  H       0.243835      1.466636      4.451868
  H      -2.390074     -1.639798      3.301350
  H      -4.538166     -0.326444      1.855385
  H      -5.012632     -1.622051      2.972341
  H      -5.053541     -3.846351      0.486926
  H      -5.931599     -2.469854      1.135171
  H      -6.154826     -2.251418     -1.235698
  H      -4.475948     -2.692944     -1.546047
  H      -4.848700     -0.213807     -1.834274
  H      -5.392893     -0.117275     -0.164074
  H      -3.149390      0.393747      0.254295
  H      -2.595483     -0.343317     -1.245371
  H      -2.475694     -2.515755     -0.352967
  H      -1.798624     -1.499542      0.915074
  H     -11.315039     -0.477682      9.429802
  H     -10.446478     -1.119122     10.841042
  H     -12.176783     -1.459911     10.632332
  H     -11.684094     -2.836586      8.585772
  H     -10.825824     -3.479103      9.993540
  H      -8.734175     -2.292856      9.267464
  H      -9.598213     -1.637587      7.856653
  H      -8.818942     -5.592503      6.593001
  H      -6.650115     -6.322383      5.868859
  H      -6.063166     -4.658822      6.010233
  H      -7.876479     -7.099351      3.934440
  H      -9.033041     -5.813218      4.225713
  H      -9.549233     -6.282453      2.033058
  H      -7.917255     -6.743967      1.571032
  H      -7.223872     -4.505350      1.214822
  H      -8.911953     -4.442278      0.685512
  H      -9.533800     -3.682716      3.046223
  H      -8.493924     -2.530486      2.208946
  H      -7.835615     -3.105929      4.642048
  H      -6.555292     -3.133137      3.420684
  H      -3.632644      4.751514      6.678282
  H      -1.902239      4.362162      6.587240
  H      -2.787252      4.128742      8.110433
  H      -4.192927      2.325089      6.992294
  H      -3.286850      2.557758      5.490186
  H      -2.096469      1.593731      8.157726
  H      -1.164703      1.883079      6.670313
  H      -4.395511     -2.658039      6.105075
  H      -0.229406     -2.688143      6.329551
  H      -0.952702     -2.986632      4.738404
  H      -3.075648     -3.581756      7.759117
  H      -2.552505     -5.241841      8.003312
  H      -1.092951     -2.657834      8.750026
  H      -1.521548     -4.024073      9.773960
  H       0.715406     -4.626138      9.493789
  H       0.906232     -3.605871      8.071966
  H      -0.464941     -6.349193      8.083944
  H       1.171334     -6.036863      7.502041
  H      -0.579555     -6.130461      5.675014
  H       0.398001     -4.681060      5.664765
  N      -4.873970     -2.556676      5.203009
  H      -5.867917     -2.617808      5.461858
  H      -4.730771     -1.577759      4.920405
  H      -2.830143     -1.672278      5.460228
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.464378861697
  N      -3.252755     -3.471383      2.158257
  C      -2.512243     -4.409169      1.297527
  C      -2.007949     -5.593770      2.098466
  N      -3.064793     -6.074275      3.013286
  C      -4.173530     -6.749957      2.303675
  C      -5.412191     -6.724096      3.175607
  N      -5.663283     -5.343978      3.603243
  Mo     -3.968324     -4.261770      3.891876
  N      -2.721521     -4.812064      5.398804
  C      -2.942815     -6.262632      5.460614
  C      -2.533190     -6.907946      4.131616
  H      -4.004905     -6.491799      5.662339
  H      -2.381109     -6.737791      6.286220
  H      -2.908023     -7.941000      4.043141
  H      -1.438050     -6.941893      4.044542
  H      -6.236517     -7.143615      2.576119
  H      -5.277941     -7.418523      4.034114
  H      -4.379184     -6.185019      1.383752
  H      -3.891904     -7.783394      2.025139
  H      -1.623903     -3.941699      0.836700
  H      -3.135189     -4.760520      0.446056
  H      -1.174605     -5.271227      2.737653
  H      -1.643398     -6.395000      1.424376
  C       1.100912      0.877776      1.822816
  C       0.122539      1.938182      2.324762
  C      -0.496814      1.602956      3.673584
  O      -1.201088      0.338173      3.634360
  C      -2.490658      0.389006      3.180905
  O      -3.077030      1.415850      2.857830
  N      -3.022309     -0.869722      3.181503
  C      -4.167265     -1.219231      2.356360
  C      -3.779879     -2.320928      1.357460
  C      -5.052371     -2.734394      0.555455
  C      -5.145077     -2.126495     -0.851856
  C      -4.719057     -0.657684     -0.849340
  C      -3.248294     -0.507592     -0.388240
  C      -2.740171     -1.750722      0.363499
  C     -11.239429     -1.332585     10.070799
  C     -10.900407     -2.601380      9.289115
  C      -9.568925     -2.470961      8.576850
  O      -9.329518     -3.704884      7.857041
  C      -8.162131     -3.749539      7.151588
  O      -7.329986     -2.842706      7.137658
  N      -8.059770     -4.926260      6.483674
  C      -6.899810     -5.272437      5.683174
  C      -7.029704     -5.088548      4.142095
  C      -8.121593     -6.068106      3.656605
  C      -8.476033     -6.001060      2.159212
  C      -8.295445     -4.587338      1.583234
  C      -8.540073     -3.547566      2.673533
  C      -7.471599     -3.642848      3.771257
  C      -2.930679      4.028549      7.035520
  C      -3.247934      2.608420      6.570345
  C      -2.205809      1.620063      7.056706
  O      -2.559474      0.318224      6.536829
  C      -1.600154     -0.648449      6.660228
  O      -0.534133     -0.495603      7.244845
  N      -2.037372     -1.793356      6.062885
  C      -1.155076     -2.915683      5.824773
  C      -1.651732     -4.305380      6.288875
  C      -2.177878     -4.235324      7.740064
  C      -1.142874     -3.774681      8.779938
  C       0.254958     -4.395790      8.546969
  C       0.173890     -5.606733      7.617831
  C      -0.364296     -5.209128      6.239121
  H       1.932878      0.738166      2.529897
  H       1.528459      1.161701      0.850914
  H       0.599252     -0.092686      1.698448
  H      -0.690115      2.088665      1.596524
  H       0.633334      2.909835      2.428950
  H      -1.192012      2.390723      3.993992
  H       0.273565      1.457126      4.444370
  H      -2.360498     -1.645831      3.258861
  H      -4.517198     -0.313119      1.848849
  H      -4.995893     -1.599188      2.972749
  H      -5.080766     -3.832428      0.492395
  H      -5.939950     -2.444166      1.141233
  H      -6.173130     -2.233764     -1.232090
  H      -4.499737     -2.691332     -1.545440
  H      -4.853115     -0.213344     -1.846804
  H      -5.386775     -0.098548     -0.173230
  H      -3.140723      0.387857      0.241996
  H      -2.596309     -0.347736     -1.261255
  H      -2.500307     -2.527984     -0.374598
  H      -1.797625     -1.517623      0.884013
  H     -11.304390     -0.458722      9.405172
  H     -10.475426     -1.117044     10.832626
  H     -12.205160     -1.434020     10.584454
  H     -11.686455     -2.811997      8.546643
  H     -10.862335     -3.467809      9.968409
  H      -8.744112     -2.300429      9.285918
  H      -9.575082     -1.634322      7.860265
  H      -8.812948     -5.594772      6.604818
  H      -6.643349     -6.325914      5.878380
  H      -6.055850     -4.663398      6.028847
  H      -7.866290     -7.099060      3.947676
  H      -9.025395     -5.814879      4.235540
  H      -9.524370     -6.319687      2.040417
  H      -7.876481     -6.719561      1.579317
  H      -7.267492     -4.467346      1.209835
  H      -8.969670     -4.434565      0.726814
  H      -9.547692     -3.695803      3.100619
  H      -8.534042     -2.529539      2.252782
  H      -7.822794     -3.100522      4.661190
  H      -6.563427     -3.132036      3.420393
  H      -3.692392      4.737199      6.682832
  H      -1.956343      4.363954      6.648527
  H      -2.894349      4.094353      8.133684
  H      -4.239730      2.299662      6.937347
  H      -3.286735      2.567392      5.470269
  H      -2.169763      1.572622      8.157259
  H      -1.199441      1.888879      6.700962
  H      -4.365755     -2.641881      6.105742
  H      -0.221663     -2.676806      6.348730
  H      -0.918235     -2.991699      4.747505
  H      -3.054282     -3.570789      7.763692
  H      -2.551743     -5.238313      7.999952
  H      -1.062745     -2.677957      8.768539
  H      -1.514148     -4.046726      9.780282
  H       0.715539     -4.675164      9.506519
  H       0.927732     -3.649773      8.092031
  H      -0.481103     -6.372783      8.067864
  H       1.164091     -6.075881      7.504419
  H      -0.551511     -6.114617      5.651252
  H       0.423196     -4.664354      5.691363
  N      -4.863700     -2.549197      5.215194
  H      -5.851869     -2.624364      5.491112
  H      -4.736162     -1.571322      4.924268
  H      -2.799959     -1.674419      5.403044
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.464671643159
  N      -3.250385     -3.479030      2.145937
  C      -2.519607     -4.421696      1.283057
  C      -2.010784     -5.603421      2.084651
  N      -3.061946     -6.078450      3.008766
  C      -4.176477     -6.753704      2.307129
  C      -5.410476     -6.722741      3.184953
  N      -5.654555     -5.340730      3.611528
  Mo     -3.956398     -4.261753      3.888452
  N      -2.702109     -4.812094      5.392903
  C      -2.925895     -6.262937      5.455544
  C      -2.524641     -6.910543      4.125169
  H      -3.987469     -6.490206      5.662987
  H      -2.360113     -6.738458      6.277928
  H      -2.899284     -7.943935      4.040608
  H      -1.429913     -6.944905      4.032177
  H      -6.239513     -7.139714      2.590632
  H      -5.273844     -7.415751      4.044220
  H      -4.385453     -6.190615      1.386823
  H      -3.897679     -7.788249      2.029833
  H      -1.634135     -3.959358      0.811808
  H      -3.150118     -4.776011      0.438196
  H      -1.172395     -5.279315      2.716519
  H      -1.652005     -6.407828      1.411244
  C       1.115403      0.925921      1.814595
  C       0.139113      1.970103      2.353033
  C      -0.474369      1.594154      3.693646
  O      -1.169250      0.325696      3.624460
  C      -2.459751      0.378063      3.174351
  O      -3.055081      1.408541      2.880036
  N      -2.985286     -0.882386      3.155683
  C      -4.143932     -1.219795      2.345165
  C      -3.779273     -2.328968      1.346049
  C      -5.065837     -2.736472      0.563327
  C      -5.172444     -2.135307     -0.845911
  C      -4.734692     -0.670013     -0.860437
  C      -3.257271     -0.527143     -0.416745
  C      -2.749141     -1.770715      0.334127
  C     -11.216166     -1.300866     10.064450
  C     -10.885955     -2.570884      9.280749
  C      -9.545762     -2.454976      8.582437
  O      -9.314057     -3.689679      7.861755
  C      -8.145398     -3.742321      7.159180
  O      -7.307742     -2.840396      7.147163
  N      -8.046191     -4.921795      6.495722
  C      -6.889522     -5.270852      5.691894
  C      -7.019357     -5.078705      4.152121
  C      -8.118435     -6.048677      3.661715
  C      -8.469589     -5.973900      2.164348
  C      -8.297871     -4.554559      1.598040
  C      -8.529723     -3.522879      2.698612
  C      -7.452797     -3.628806      3.787207
  C      -3.034334      3.992595      7.047004
  C      -3.303359      2.579630      6.532888
  C      -2.269594      1.596517      7.046506
  O      -2.584489      0.299427      6.491492
  C      -1.623206     -0.660057      6.644731
  O      -0.582686     -0.504886      7.273516
  N      -2.029881     -1.805396      6.027702
  C      -1.132678     -2.923040      5.825190
  C      -1.635626     -4.309608      6.289228
  C      -2.172740     -4.234130      7.735751
  C      -1.142350     -3.783826      8.785044
  C       0.249106     -4.425819      8.568318
  C       0.164684     -5.631553      7.633047
  C      -0.349121     -5.215765      6.250706
  H       1.949717      0.764114      2.514221
  H       1.539481      1.239859      0.850494
  H       0.613389     -0.040538      1.662138
  H      -0.676959      2.142959      1.633807
  H       0.650813      2.937949      2.485086
  H      -1.173958      2.368661      4.036152
  H       0.298236      1.433848      4.459376
  H      -2.324758     -1.661209      3.215338
  H      -4.489622     -0.310937      1.839876
  H      -4.971064     -1.588216      2.970535
  H      -5.103938     -3.834533      0.506959
  H      -5.942752     -2.435943      1.160008
  H      -6.205982     -2.235735     -1.213104
  H      -4.541690     -2.710392     -1.544430
  H      -4.877050     -0.234784     -1.860710
  H      -5.388341     -0.098624     -0.181214
  H      -3.137475      0.369712      0.209173
  H      -2.612461     -0.373653     -1.296194
  H      -2.525513     -2.553088     -0.403568
  H      -1.797409     -1.542361      0.839805
  H     -11.262196     -0.423412      9.401981
  H     -10.457063     -1.099373     10.834917
  H     -12.188442     -1.391383     10.567643
  H     -11.667131     -2.768406      8.529650
  H     -10.865826     -3.440492      9.956790
  H      -8.726384     -2.296259      9.300673
  H      -9.534342     -1.616474      7.868231
  H      -8.805285     -5.584206      6.613407
  H      -6.640165     -6.327042      5.881523
  H      -6.041917     -4.670020      6.043326
  H      -7.872669     -7.082532      3.950575
  H      -9.020886     -5.788652      4.239727
  H      -9.514972     -6.300382      2.041454
  H      -7.862960     -6.683003      1.580230
  H      -7.275457     -4.429950      1.211913
  H      -8.983225     -4.395162      0.751612
  H      -9.534594     -3.667738      3.132560
  H      -8.521918     -2.502136      2.283981
  H      -7.793936     -3.085083      4.680172
  H      -6.543224     -3.123343      3.431953
  H      -3.787578      4.698146      6.670793
  H      -2.046297      4.352512      6.721393
  H      -3.057772      4.031180      8.146836
  H      -4.306128      2.245706      6.843793
  H      -3.287801      2.563711      5.431549
  H      -2.279300      1.530869      8.146719
  H      -1.252642      1.884362      6.738646
  H      -4.330924     -2.631354      6.099616
  H      -0.213076     -2.674032      6.368609
  H      -0.873569     -3.008593      4.753965
  H      -3.041946     -3.559988      7.752000
  H      -2.558040     -5.232910      7.994263
  H      -1.046919     -2.688292      8.771552
  H      -1.527289     -4.049052      9.781975
  H       0.694364     -4.712479      9.532967
  H       0.938198     -3.689021      8.122080
  H      -0.505067     -6.393224      8.068796
  H       1.150600     -6.111831      7.529162
  H      -0.524996     -6.112265      5.645333
  H       0.449951     -4.664078      5.727452
  N      -4.848073     -2.549745      5.218592
  H      -5.830577     -2.636799      5.510288
  H      -4.737046     -1.572793      4.919584
  H      -2.763666     -1.692610      5.334275
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.464981152557
  N      -3.246452     -3.500032      2.126114
  C      -2.529036     -4.450316      1.261037
  C      -2.016569     -5.628202      2.065732
  N      -3.061094     -6.093665      3.002125
  C      -4.184228     -6.771016      2.314759
  C      -5.412237     -6.728972      3.201912
  N      -5.646022     -5.341818      3.620215
  Mo     -3.942698     -4.269501      3.878890
  N      -2.682243     -4.817003      5.383170
  C      -2.907398     -6.268068      5.450074
  C      -2.516027     -6.920596      4.119134
  H      -3.968144     -6.493492      5.664532
  H      -2.336199     -6.742414      6.268990
  H      -2.890556     -7.954651      4.042695
  H      -1.421932     -6.956057      4.018502
  H      -6.247868     -7.145887      2.617653
  H      -5.271721     -7.416045      4.064953
  H      -4.399021     -6.213660      1.392183
  H      -3.909172     -7.807781      2.042653
  H      -1.647051     -3.994993      0.776697
  H      -3.169915     -4.807870      0.425304
  H      -1.172484     -5.301192      2.688721
  H      -1.665219     -6.438624      1.395699
  C       1.125667      0.973800      1.829574
  C       0.148994      2.000211      2.400446
  C      -0.465042      1.581981      3.728212
  O      -1.150149      0.310518      3.628145
  C      -2.439608      0.361809      3.175961
  O      -3.038008      1.392075      2.887124
  N      -2.953453     -0.901934      3.129140
  C      -4.118840     -1.231478      2.326917
  C      -3.771855     -2.347532      1.327878
  C      -5.067452     -2.746388      0.556005
  C      -5.179428     -2.152470     -0.855334
  C      -4.729146     -0.691050     -0.882415
  C      -3.249054     -0.554780     -0.446550
  C      -2.744528     -1.798058      0.307140
  C     -11.154564     -1.238314     10.074163
  C     -10.849175     -2.508732      9.280975
  C      -9.501608     -2.418386      8.592789
  O      -9.292378     -3.652788      7.864883
  C      -8.122541     -3.722563      7.165722
  O      -7.274890     -2.829995      7.153011
  N      -8.034262     -4.905219      6.506488
  C      -6.882611     -5.265075      5.699510
  C      -7.008676     -5.065184      4.161002
  C      -8.120534     -6.019582      3.665431
  C      -8.467207     -5.935778      2.168219
  C      -8.301509     -4.510596      1.613565
  C      -8.515206     -3.487679      2.725702
  C      -7.426311     -3.609033      3.801478
  C      -3.199593      3.935147      7.088908
  C      -3.393641      2.537342      6.504413
  C      -2.369302      1.561206      7.049319
  O      -2.624516      0.275789      6.440646
  C      -1.659582     -0.673651      6.623872
  O      -0.649202     -0.516345      7.300312
  N      -2.029077     -1.818760      5.980736
  C      -1.114968     -2.928655      5.812213
  C      -1.617428     -4.313646      6.280279
  C      -2.159340     -4.233579      7.723625
  C      -1.131650     -3.786220      8.777444
  C       0.256277     -4.438786      8.570578
  C       0.173360     -5.642322      7.632595
  C      -0.331217     -5.219243      6.248187
  H       1.957046      0.786092      2.526399
  H       1.553359      1.320509      0.878428
  H       0.623702      0.013321      1.642615
  H      -0.664940      2.198688      1.686035
  H       0.662341      2.962078      2.567202
  H      -1.169923      2.342630      4.090990
  H       0.307174      1.406639      4.490959
  H      -2.293822     -1.682063      3.180090
  H      -4.460213     -0.321077      1.821110
  H      -4.946975     -1.589099      2.957155
  H      -5.117985     -3.844292      0.507952
  H      -5.936747     -2.432342      1.157392
  H      -6.216272     -2.243670     -1.215773
  H      -4.560656     -2.737618     -1.556364
  H      -4.874231     -0.263592     -1.885654
  H      -5.374150     -0.109200     -0.203846
  H      -3.122425      0.344037      0.175202
  H      -2.605126     -0.407292     -1.327608
  H      -2.527021     -2.583297     -0.429567
  H      -1.789690     -1.573257      0.808698
  H     -11.175659     -0.354243      9.419326
  H     -10.395209     -1.061750     10.850605
  H     -12.131510     -1.310533     10.571056
  H     -11.629413     -2.681356      8.522820
  H     -10.853747     -3.384460      9.949390
  H      -8.685043     -2.284361      9.319437
  H      -9.465098     -1.574408      7.886286
  H      -8.808544     -5.551884      6.612793
  H      -6.648282     -6.325436      5.885187
  H      -6.028090     -4.679070      6.059381
  H      -7.890719     -7.057619      3.952202
  H      -9.020353     -5.746582      4.241737
  H      -9.510024     -6.268130      2.040190
  H      -7.853166     -6.634833      1.580031
  H      -7.285621     -4.383725      1.211782
  H      -8.998897     -4.340813      0.778939
  H      -9.516025     -3.627324      3.169635
  H      -8.502885     -2.463616      2.319046
  H      -7.752097     -3.062575      4.698708
  H      -6.514637     -3.113329      3.437808
  H      -3.942920      4.636483      6.686035
  H      -2.201087      4.332981      6.850792
  H      -3.302910      3.928254      8.184770
  H      -4.404316      2.165046      6.736273
  H      -3.308006      2.563143      5.406341
  H      -2.443415      1.462184      8.144706
  H      -1.342508      1.879318      6.811668
  H      -4.302519     -2.622635      6.085912
  H      -0.206423     -2.666605      6.367952
  H      -0.841851     -3.024989      4.745842
  H      -3.024768     -3.554241      7.734050
  H      -2.548622     -5.230266      7.984030
  H      -1.029852     -2.691370      8.760930
  H      -1.523307     -4.047801      9.772756
  H       0.693707     -4.727034      9.538240
  H       0.952062     -3.705679      8.127859
  H      -0.498931     -6.405767      8.061699
  H       1.159080     -6.123343      7.530871
  H      -0.500906     -6.111479      5.634414
  H       0.473352     -4.663254      5.738292
  N      -4.834398     -2.557399      5.211828
  H      -5.812255     -2.661607      5.511674
  H      -4.745781     -1.581469      4.903312
  H      -2.732679     -1.703332      5.257195
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.465211512378
  N      -3.236957     -3.500150      2.122456
  C      -2.525801     -4.453023      1.254853
  C      -2.011834     -5.630338      2.059718
  N      -3.055257     -6.092940      2.998304
  C      -4.183163     -6.766923      2.315104
  C      -5.407926     -6.720789      3.207621
  N      -5.636056     -5.332277      3.626341
  Mo     -3.928593     -4.266571      3.879198
  N      -2.665713     -4.820724      5.379869
  C      -2.897730     -6.270958      5.446445
  C      -2.509625     -6.921930      4.114193
  H      -3.958910     -6.493002      5.661870
  H      -2.327190     -6.749105      6.263404
  H      -2.886095     -7.955424      4.037543
  H      -1.415794     -6.958962      4.011928
  H      -6.247056     -7.135696      2.627085
  H      -5.266500     -7.407986      4.070009
  H      -4.400309     -6.208472      1.393631
  H      -3.911972     -7.804163      2.041671
  H      -1.645607     -3.999670      0.765515
  H      -3.171732     -4.810611      0.423076
  H      -1.167221     -5.302352      2.681518
  H      -1.662144     -6.442440      1.390925
  C       1.153829      1.022858      1.814644
  C       0.176570      2.031423      2.415548
  C      -0.433350      1.575932      3.733016
  O      -1.111624      0.303517      3.603359
  C      -2.403938      0.357844      3.160469
  O      -3.011081      1.390894      2.902186
  N      -2.915385     -0.906248      3.103583
  C      -4.095674     -1.228464      2.322122
  C      -3.770041     -2.351226      1.323759
  C      -5.078453     -2.749403      0.575130
  C      -5.212243     -2.162808     -0.837205
  C      -4.756619     -0.703248     -0.878592
  C      -3.270293     -0.569383     -0.466879
  C      -2.756932     -1.810348      0.284644
  C     -11.144172     -1.219812     10.070394
  C     -10.841925     -2.491068      9.277513
  C      -9.489078     -2.408824      8.598341
  O      -9.284326     -3.642898      7.868344
  C      -8.111013     -3.718100      7.175479
  O      -7.260691     -2.828188      7.164990
  N      -8.025628     -4.899899      6.514343
  C      -6.874543     -5.262395      5.706577
  C      -6.997200     -5.051740      4.169063
  C      -8.113084     -5.997567      3.666080
  C      -8.452137     -5.905256      2.168364
  C      -8.299401     -4.473181      1.627194
  C      -8.506536     -3.461271      2.750908
  C      -7.409098     -3.592014      3.817148
  C      -3.280255      3.904896      7.047883
  C      -3.452142      2.503010      6.465446
  C      -2.429096      1.537803      7.032543
  O      -2.654655      0.251770      6.414325
  C      -1.695691     -0.695121      6.637234
  O      -0.709801     -0.531895      7.347862
  N      -2.027150     -1.833015      5.966969
  C      -1.098713     -2.934488      5.824864
  C      -1.605061     -4.320580      6.284469
  C      -2.155714     -4.246053      7.724554
  C      -1.133507     -3.811239      8.788591
  C       0.250033     -4.475748      8.591824
  C       0.166971     -5.669353      7.640751
  C      -0.319625     -5.226352      6.255994
  H       1.983708      0.812414      2.506827
  H       1.583631      1.399662      0.875939
  H       0.651811      0.069229      1.595806
  H      -0.637717      2.249403      1.707495
  H       0.689142      2.988743      2.609419
  H      -1.141469      2.323400      4.116358
  H       0.341513      1.386180      4.489516
  H      -2.256940     -1.688081      3.140169
  H      -4.435982     -0.317551      1.815874
  H      -4.919024     -1.576597      2.964481
  H      -5.133715     -3.847479      0.534623
  H      -5.936701     -2.428522      1.188982
  H      -6.255547     -2.250812     -1.179208
  H      -4.608404     -2.753526     -1.546759
  H      -4.916276     -0.279911     -1.881432
  H      -5.390002     -0.116443     -0.193083
  H      -3.132171      0.332266      0.148547
  H      -2.639419     -0.427479     -1.358206
  H      -2.551762     -2.599002     -0.452117
  H      -1.794419     -1.586070      0.771778
  H     -11.155506     -0.334902      9.416487
  H     -10.388498     -1.048628     10.851782
  H     -12.124524     -1.286531     10.561231
  H     -11.618046     -2.657366      8.513655
  H     -10.856776     -3.367568      9.944708
  H      -8.676974     -2.284054      9.331581
  H      -9.440815     -1.562390      7.895680
  H      -8.808305     -5.538386      6.608398
  H      -6.648688     -6.325560      5.886484
  H      -6.016377     -4.685797      6.073081
  H      -7.890590     -7.038350      3.948651
  H      -9.014070     -5.721825      4.239457
  H      -9.490073     -6.248923      2.031195
  H      -7.825219     -6.591445      1.578756
  H      -7.288175     -4.337302      1.216083
  H      -9.005153     -4.297902      0.800830
  H      -9.503323     -3.607728      3.201627
  H      -8.498883     -2.433147      2.354922
  H      -7.725292     -3.047893      4.719180
  H      -6.498201     -3.099100      3.447777
  H      -4.024059      4.597533      6.630914
  H      -2.282362      4.311809      6.823528
  H      -3.399975      3.900954      8.142033
  H      -4.462999      2.122390      6.682682
  H      -3.350796      2.523807      5.368707
  H      -2.529769      1.434778      8.125493
  H      -1.400568      1.868651      6.821104
  H      -4.273601     -2.614557      6.088830
  H      -0.205976     -2.664016      6.402101
  H      -0.801412     -3.032883      4.765088
  H      -3.017303     -3.561639      7.732494
  H      -2.552672     -5.242093      7.976173
  H      -1.022613     -2.717355      8.775280
  H      -1.536615     -4.072058      9.779600
  H       0.673640     -4.777536      9.561393
  H       0.957020     -3.744630      8.163748
  H      -0.514439     -6.432947      8.054734
  H       1.150501     -6.155667      7.542989
  H      -0.482324     -6.107729      5.625174
  H       0.493059     -4.662879      5.767323
  N      -4.818209     -2.558388      5.220635
  H      -5.791750     -2.673685      5.528766
  H      -4.744775     -1.581315      4.912003
  H      -2.698480     -1.719342      5.211787
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.465435749875
  N      -3.227900     -3.514378      2.111638
  C      -2.523537     -4.472989      1.243768
  C      -2.010074     -5.648225      2.052353
  N      -3.052443     -6.103556      2.995038
  C      -4.186112     -6.778536      2.322523
  C      -5.405387     -6.722589      3.223805
  N      -5.630509     -5.328978      3.629864
  Mo     -3.917324     -4.271634      3.872929
  N      -2.655771     -4.828544      5.372348
  C      -2.889953     -6.277546      5.444623
  C      -2.505058     -6.929971      4.112784
  H      -3.950076     -6.498879      5.664756
  H      -2.316642     -6.755490      6.259798
  H      -2.883645     -7.963167      4.039669
  H      -1.411619     -6.968293      4.008167
  H      -6.247750     -7.144534      2.653426
  H      -5.258863     -7.401043      4.091695
  H      -4.408401     -6.224993      1.399280
  H      -3.919807     -7.818058      2.053943
  H      -1.644546     -4.022688      0.749661
  H      -3.174834     -4.831318      0.416778
  H      -1.164746     -5.318225      2.672085
  H      -1.663511     -6.464834      1.387525
  C       1.190447      1.068324      1.830143
  C       0.190143      2.057518      2.425565
  C      -0.429771      1.581747      3.731241
  O      -1.097127      0.305704      3.581391
  C      -2.389319      0.355152      3.137351
  O      -3.001732      1.385531      2.882127
  N      -2.893414     -0.911509      3.074403
  C      -4.079558     -1.238957      2.305984
  C      -3.761527     -2.366653      1.310720
  C      -5.072764     -2.763184      0.568437
  C      -5.212715     -2.179445     -0.843987
  C      -4.755578     -0.720084     -0.884513
  C      -3.268396     -0.587998     -0.481356
  C      -2.751651     -1.829048      0.267764
  C     -11.137370     -1.204661     10.068976
  C     -10.838285     -2.476345      9.275981
  C      -9.484325     -2.398194      8.597984
  O      -9.285265     -3.631051      7.863879
  C      -8.106746     -3.713047      7.180091
  O      -7.251152     -2.828559      7.175522
  N      -8.026082     -4.893031      6.515064
  C      -6.873467     -5.261981      5.711038
  C      -6.990321     -5.043152      4.173911
  C      -8.111534     -5.979918      3.665777
  C      -8.451391     -5.875008      2.169832
  C      -8.325861     -4.433157      1.647341
  C      -8.516525     -3.437925      2.789066
  C      -7.396969     -3.579462      3.830660
  C      -3.324415      3.886994      7.056226
  C      -3.505973      2.480449      6.486779
  C      -2.463246      1.523584      7.033296
  O      -2.676044      0.241523      6.402998
  C      -1.721357     -0.706306      6.643410
  O      -0.764461     -0.550168      7.394264
  N      -2.028596     -1.837690      5.947113
  C      -1.095259     -2.935560      5.816359
  C      -1.598432     -4.322715      6.276967
  C      -2.151602     -4.248460      7.716073
  C      -1.132299     -3.815780      8.783276
  C       0.251205     -4.480546      8.591267
  C       0.170733     -5.671945      7.636391
  C      -0.313190     -5.227143      6.250871
  H       2.010610      0.859197      2.534214
  H       1.632076      1.462719      0.904126
  H       0.704691      0.111745      1.590036
  H      -0.615252      2.271289      1.706311
  H       0.686049      3.020112      2.636662
  H      -1.147678      2.318464      4.117407
  H       0.340896      1.389733      4.491427
  H      -2.232252     -1.690624      3.114396
  H      -4.421913     -0.331479      1.793842
  H      -4.899502     -1.580943      2.956555
  H      -5.131243     -3.861304      0.531929
  H      -5.927973     -2.437510      1.184217
  H      -6.258108     -2.265984     -1.179722
  H      -4.612929     -2.769848     -1.557495
  H      -4.920751     -0.292344     -1.884714
  H      -5.387924     -0.136948     -0.194249
  H      -3.126031      0.314340      0.132514
  H      -2.643606     -0.447869     -1.377242
  H      -2.548182     -2.616784     -0.470521
  H      -1.788411     -1.606105      0.754120
  H     -11.146722     -0.319745      9.415067
  H     -10.381397     -1.034309     10.850471
  H     -12.117714     -1.269298     10.560056
  H     -11.613980     -2.639443      8.510864
  H     -10.856717     -3.353014      9.942745
  H      -8.672910     -2.281634      9.333195
  H      -9.430400     -1.548530      7.899781
  H      -8.819876     -5.520193      6.591217
  H      -6.658161     -6.327702      5.888558
  H      -6.011881     -4.694578      6.083870
  H      -7.893511     -7.024278      3.938744
  H      -9.011814     -5.706234      4.241463
  H      -9.482015     -6.237592      2.026634
  H      -7.809063     -6.540833      1.574019
  H      -7.325375     -4.281351      1.215463
  H      -9.050247     -4.252494      0.838574
  H      -9.502289     -3.599713      3.258704
  H      -8.523341     -2.403875      2.409903
  H      -7.690142     -3.036254      4.741197
  H      -6.491570     -3.092030      3.441309
  H      -4.087528      4.571693      6.661405
  H      -2.338407      4.299614      6.794247
  H      -3.405403      3.889066      8.153837
  H      -4.508473      2.096335      6.734800
  H      -3.438137      2.494216      5.387576
  H      -2.552977      1.408388      8.125912
  H      -1.441462      1.869837      6.814425
  H      -4.255127     -2.606298      6.084548
  H      -0.206089     -2.661158      6.397572
  H      -0.793737     -3.036441      4.758417
  H      -3.013161     -3.563668      7.721217
  H      -2.550524     -5.244661      7.964908
  H      -1.021914     -2.722054      8.768696
  H      -1.539669     -4.075242      9.773007
  H       0.668872     -4.787858      9.561546
  H       0.960183     -3.747320      8.170655
  H      -0.509862     -6.437129      8.048348
  H       1.155329     -6.156243      7.538953
  H      -0.477396     -6.106294      5.617889
  H       0.501368     -4.662976      5.765591
  N      -4.803774     -2.562841      5.218613
  H      -5.774925     -2.691108      5.526748
  H      -4.747218     -1.584541      4.909205
  H      -2.681069     -1.704965      5.177367
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.465498413330
  N      -3.217793     -3.511897      2.112698
  C      -2.518809     -4.471078      1.240306
  C      -2.010483     -5.650767      2.045259
  N      -3.055134     -6.103421      2.986742
  C      -4.193188     -6.768770      2.313778
  C      -5.409980     -6.710087      3.217485
  N      -5.630492     -5.317741      3.629738
  Mo     -3.910393     -4.270225      3.872961
  N      -2.650330     -4.839616      5.365065
  C      -2.889449     -6.287408      5.435392
  C      -2.509563     -6.936270      4.100716
  H      -3.949006     -6.506809      5.659590
  H      -2.314606     -6.769673      6.247208
  H      -2.893240     -7.967378      4.023614
  H      -1.416462     -6.978049      3.994492
  H      -6.254198     -7.127678      2.645968
  H      -5.265650     -7.392993      4.082244
  H      -4.414631     -6.210251      1.393432
  H      -3.934644     -7.809107      2.040469
  H      -1.638988     -4.021483      0.746987
  H      -3.173318     -4.824185      0.413704
  H      -1.163936     -5.326417      2.666157
  H      -1.668174     -6.467306      1.378182
  C       1.211661      1.122996      1.846246
  C       0.189595      2.089382      2.442425
  C      -0.422428      1.596438      3.745197
  O      -1.076991      0.315031      3.585391
  C      -2.376660      0.359348      3.162650
  O      -2.993918      1.386707      2.906863
  N      -2.869620     -0.910430      3.079315
  C      -4.059830     -1.234615      2.315631
  C      -3.746523     -2.359086      1.315531
  C      -5.057549     -2.748517      0.570656
  C      -5.199571     -2.149682     -0.835676
  C      -4.735818     -0.691986     -0.861169
  C      -3.246097     -0.573703     -0.465420
  C      -2.734366     -1.822483      0.274965
  C     -11.123277     -1.224353     10.102941
  C     -10.822831     -2.491748      9.303896
  C      -9.468168     -2.410001      8.627631
  O      -9.270744     -3.637705      7.884404
  C      -8.090633     -3.718659      7.202980
  O      -7.228100     -2.841091      7.212134
  N      -8.016381     -4.891695      6.525098
  C      -6.865651     -5.260730      5.718861
  C      -6.986989     -5.035733      4.182288
  C      -8.108184     -5.973230      3.677113
  C      -8.455249     -5.864376      2.183321
  C      -8.339197     -4.419849      1.665501
  C      -8.525055     -3.429551      2.812533
  C      -7.397941     -3.571982      3.845018
  C      -3.358415      3.875950      6.916821
  C      -3.546102      2.454038      6.389165
  C      -2.492268      1.514972      6.945200
  O      -2.698396      0.220404      6.338014
  C      -1.751318     -0.723838      6.623655
  O      -0.827822     -0.554863      7.412225
  N      -2.024023     -1.853448      5.919065
  C      -1.085107     -2.950413      5.823570
  C      -1.600875     -4.334490      6.280767
  C      -2.169785     -4.255480      7.714707
  C      -1.158524     -3.838373      8.794783
  C       0.216368     -4.527581      8.624239
  C       0.132678     -5.709709      7.657665
  C      -0.319303     -5.245237      6.268968
  H       2.034334      0.928940      2.551581
  H       1.647415      1.529518      0.922647
  H       0.746476      0.157449      1.601669
  H      -0.617738      2.289175      1.720975
  H       0.664527      3.061462      2.657936
  H      -1.148115      2.320931      4.139491
  H       0.353185      1.407303      4.501092
  H      -2.199412     -1.682604      3.097550
  H      -4.404297     -0.325913      1.807453
  H      -4.875592     -1.578526      2.969991
  H      -5.114072     -3.846330      0.520756
  H      -5.912571     -2.432279      1.191052
  H      -6.246693     -2.229190     -1.167520
  H      -4.603899     -2.734296     -1.557221
  H      -4.903920     -0.249196     -1.854353
  H      -5.363590     -0.115757     -0.160835
  H      -3.092860      0.324746      0.151728
  H      -2.627192     -0.434662     -1.365602
  H      -2.536562     -2.607105     -0.468163
  H      -1.769478     -1.608151      0.761484
  H     -11.132236     -0.336083      9.453528
  H     -10.368979     -1.056986     10.886631
  H     -12.104400     -1.291886     10.592213
  H     -11.597584     -2.650453      8.536878
  H     -10.842163     -3.372079      9.965715
  H      -8.656783     -2.300393      9.363856
  H      -9.412814     -1.555402      7.935453
  H      -8.812231     -5.516817      6.595835
  H      -6.653412     -6.327664      5.892633
  H      -6.001339     -4.697094      6.090624
  H      -7.885814     -7.018003      3.944878
  H      -9.006966     -5.705547      4.257737
  H      -9.484554     -6.231632      2.042712
  H      -7.811943     -6.525967      1.583725
  H      -7.341947     -4.262826      1.227626
  H      -9.069476     -4.238912      0.862194
  H      -9.506410     -3.599656      3.289150
  H      -8.539787     -2.393782      2.439007
  H      -7.684646     -3.032045      4.759236
  H      -6.496724     -3.082403      3.448941
  H      -4.134429      4.546264      6.522460
  H      -2.381254      4.284747      6.618399
  H      -3.412216      3.908412      8.015629
  H      -4.544023      2.074936      6.662589
  H      -3.493800      2.439669      5.289093
  H      -2.570813      1.419958      8.040209
  H      -1.474999      1.863653      6.708975
  H      -4.218734     -2.593895      6.083553
  H      -0.214824     -2.669144      6.430184
  H      -0.750861     -3.057129      4.775607
  H      -3.023171     -3.560532      7.711559
  H      -2.586285     -5.246617      7.954830
  H      -1.029568     -2.746761      8.777234
  H      -1.585641     -4.085363      9.779317
  H       0.607652     -4.853877      9.599341
  H       0.948105     -3.804212      8.226585
  H      -0.568079     -6.465639      8.052058
  H       1.110832     -6.209570      7.573814
  H      -0.476398     -6.113783      5.619815
  H       0.508497     -4.679484      5.808284
  N      -4.783284     -2.560740      5.226347
  H      -5.748421     -2.691827      5.552427
  H      -4.738102     -1.581156      4.918395
  H      -2.645405     -1.735327      5.120925
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.465665784546
  N      -3.215823     -3.525173      2.109094
  C      -2.514941     -4.488018      1.241952
  C      -2.011576     -5.665376      2.052658
  N      -3.060151     -6.111795      2.993010
  C      -4.198155     -6.774719      2.318371
  C      -5.416885     -6.712265      3.218429
  N      -5.635868     -5.319852      3.630337
  Mo     -3.913805     -4.274123      3.870209
  N      -2.657302     -4.840289      5.363340
  C      -2.892804     -6.287278      5.442057
  C      -2.519122     -6.943727      4.109307
  H      -3.950734     -6.506648      5.674345
  H      -2.312144     -6.764178      6.253110
  H      -2.910476     -7.972127      4.036962
  H      -1.426405     -6.994032      4.001636
  H      -6.259974     -7.128273      2.643473
  H      -5.276926     -7.395680      4.083723
  H      -4.415874     -6.216795      1.396820
  H      -3.942596     -7.816530      2.047063
  H      -1.633270     -4.040128      0.750266
  H      -3.167378     -4.843441      0.414729
  H      -1.165570     -5.341227      2.674400
  H      -1.669810     -6.485176      1.389316
  C       1.223766      1.164888      1.867782
  C       0.176281      2.115361      2.445303
  C      -0.450098      1.613558      3.737538
  O      -1.089800      0.326131      3.565063
  C      -2.386728      0.360277      3.131598
  O      -3.013031      1.383316      2.879583
  N      -2.873146     -0.912000      3.055892
  C      -4.062330     -1.248391      2.295577
  C      -3.743735     -2.378366      1.303629
  C      -5.051401     -2.775842      0.556226
  C      -5.189297     -2.185559     -0.854414
  C      -4.726062     -0.727913     -0.888999
  C      -3.236510     -0.607720     -0.491238
  C      -2.727277     -1.849251      0.263398
  C     -11.113546     -1.192608     10.097125
  C     -10.818563     -2.461159      9.297853
  C      -9.463777     -2.385108      8.621312
  O      -9.271606     -3.613722      7.878454
  C      -8.089587     -3.702574      7.201138
  O      -7.219704     -2.832322      7.215301
  N      -8.022210     -4.875277      6.521929
  C      -6.872063     -5.251563      5.719071
  C      -6.991911     -5.035423      4.180850
  C      -8.112352     -5.976448      3.681200
  C      -8.460786     -5.874638      2.187149
  C      -8.341013     -4.433517      1.659484
  C      -8.524758     -3.434764      2.799424
  C      -7.401311     -3.573455      3.835420
  C      -3.370130      3.871583      7.028129
  C      -3.552869      2.461866      6.467929
  C      -2.483765      1.518854      6.986517
  O      -2.694774      0.233251      6.360957
  C      -1.746768     -0.716362      6.630166
  O      -0.814489     -0.558516      7.410197
  N      -2.027312     -1.843953      5.916196
  C      -1.094804     -2.944748      5.807989
  C      -1.603346     -4.330526      6.269773
  C      -2.159124     -4.252644      7.709480
  C      -1.137076     -3.835263      8.779041
  C       0.233758     -4.531391      8.599659
  C       0.140402     -5.709388      7.629126
  C      -0.319826     -5.239088      6.245919
  H       2.038522      0.987152      2.586418
  H       1.666910      1.575768      0.949684
  H       0.779266      0.190468      1.619555
  H      -0.621569      2.302322      1.709811
  H       0.632048      3.094826      2.668253
  H      -1.188931      2.329324      4.123019
  H       0.317474      1.430532      4.503399
  H      -2.199093     -1.679906      3.088039
  H      -4.411490     -0.345681      1.780698
  H      -4.876307     -1.591017      2.953033
  H      -5.104257     -3.874044      0.510805
  H      -5.909459     -2.460224      1.172249
  H      -6.235257     -2.268654     -1.189034
  H      -4.590300     -2.774696     -1.569271
  H      -4.891893     -0.291714     -1.885431
  H      -5.355443     -0.146817     -0.194318
  H      -3.082551      0.296863      0.116497
  H      -2.616844     -0.479298     -1.392487
  H      -2.524296     -2.640915     -0.470894
  H      -1.765492     -1.628543      0.752910
  H     -11.117999     -0.304026      9.448048
  H     -10.359264     -1.028952     10.881482
  H     -12.095403     -1.255653     10.585632
  H     -11.594263     -2.616314      8.531130
  H     -10.841384     -3.341707      9.959277
  H      -8.651323     -2.278039      9.356740
  H      -9.405722     -1.531553      7.927910
  H      -8.819410     -5.498234      6.595293
  H      -6.662735     -6.318026      5.899577
  H      -6.007203     -4.687738      6.089214
  H      -7.888034     -7.019362      3.954072
  H      -9.010903     -5.707410      4.261259
  H      -9.491425     -6.239174      2.049590
  H      -7.820811     -6.542986      1.591169
  H      -7.343417     -4.281652      1.220285
  H      -9.071289     -4.256326      0.855332
  H      -9.507976     -3.597883      3.274982
  H      -8.534979     -2.401615      2.418524
  H      -7.690690     -3.028722      4.745727
  H      -6.498740     -3.086079      3.439618
  H      -4.157671      4.544459      6.662185
  H      -2.400753      4.296186      6.725634
  H      -3.408234      3.876385      8.128117
  H      -4.544274      2.067319      6.743528
  H      -3.512427      2.477482      5.367293
  H      -2.538116      1.405638      8.080892
  H      -1.473400      1.877103      6.734403
  H      -4.228346     -2.587766      6.074733
  H      -0.215752     -2.669140      6.404635
  H      -0.773985     -3.047980      4.756119
  H      -3.013091     -3.558644      7.715375
  H      -2.572387     -5.244242      7.953077
  H      -1.003334     -2.744354      8.754450
  H      -1.557153     -4.074872      9.768279
  H       0.626298     -4.865371      9.571783
  H       0.969383     -3.810923      8.204042
  H      -0.560220     -6.464160      8.026235
  H       1.116386     -6.212272      7.537699
  H      -0.480390     -6.105168      5.593747
  H       0.503995     -4.670555      5.781716
  N      -4.786985     -2.558168      5.215300
  H      -5.753434     -2.691966      5.537603
  H      -4.745953     -1.578834      4.905381
  H      -2.655319     -1.702703      5.126913
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.465648788234
  N      -3.213904     -3.534485      2.093517
  C      -2.522405     -4.504398      1.227300
  C      -2.015575     -5.677945      2.040493
  N      -3.058167     -6.117255      2.991255
  C      -4.201300     -6.781544      2.326711
  C      -5.413887     -6.712465      3.232920
  N      -5.629272     -5.316866      3.635589
  Mo     -3.903982     -4.273097      3.863787
  N      -2.641454     -4.836826      5.354967
  C      -2.878527     -6.283577      5.438753
  C      -2.511291     -6.945033      4.107045
  H      -3.935776     -6.501171      5.677161
  H      -2.294484     -6.758456      6.248235
  H      -2.900685     -7.974355      4.039520
  H      -1.418791     -6.993486      3.995154
  H      -6.260682     -7.131980      2.666161
  H      -5.268197     -7.388713      4.103183
  H      -4.422744     -6.228688      1.403088
  H      -3.949311     -7.825555      2.060042
  H      -1.643105     -4.063392      0.725524
  H      -3.181333     -4.863994      0.406783
  H      -1.163832     -5.352517      2.653850
  H      -1.680533     -6.501680      1.378560
  C       1.269352      1.185668      1.884051
  C       0.206516      2.124616      2.452207
  C      -0.433945      1.610884      3.732604
  O      -1.063141      0.320715      3.541408
  C      -2.358402      0.352503      3.102321
  O      -2.994601      1.375649      2.875546
  N      -2.841402     -0.920036      3.020804
  C      -4.041917     -1.251230      2.275724
  C      -3.741258     -2.387620      1.287241
  C      -5.059695     -2.777131      0.553401
  C      -5.205362     -2.188750     -0.857547
  C      -4.733558     -0.734291     -0.901631
  C      -3.239283     -0.622654     -0.514712
  C      -2.732415     -1.868185      0.234149
  C     -11.081047     -1.144949     10.077322
  C     -10.790512     -2.422398      9.290384
  C      -9.435299     -2.357867      8.613919
  O      -9.247050     -3.593751      7.882407
  C      -8.066831     -3.691425      7.203350
  O      -7.192653     -2.825313      7.212416
  N      -8.003798     -4.869538      6.533030
  C      -6.857510     -5.249482      5.727507
  C      -6.982260     -5.027897      4.190759
  C      -8.109459     -5.960122      3.689793
  C      -8.462800     -5.846375      2.197959
  C      -8.361180     -4.397950      1.684702
  C      -8.525874     -3.412604      2.838837
  C      -7.385794     -3.561747      3.854192
  C      -3.514685      3.810174      7.082968
  C      -3.634156      2.416925      6.467706
  C      -2.559230      1.486016      6.994371
  O      -2.718244      0.213760      6.326365
  C      -1.764756     -0.725641      6.610406
  O      -0.869415     -0.564306      7.431811
  N      -2.017238     -1.847684      5.882979
  C      -1.077946     -2.945192      5.801051
  C      -1.589208     -4.328542      6.264541
  C      -2.149944     -4.246537      7.701862
  C      -1.128963     -3.838570      8.776187
  C       0.233627     -4.554406      8.608296
  C       0.136243     -5.725164      7.629363
  C      -0.304587     -5.236760      6.246915
  H       2.078499      1.015867      2.610909
  H       1.717893      1.601398      0.970807
  H       0.837226      0.206868      1.630621
  H      -0.584595      2.307500      1.708290
  H       0.651118      3.107084      2.683951
  H      -1.182736      2.319339      4.111533
  H       0.322734      1.428159      4.509276
  H      -2.167709     -1.688234      3.045300
  H      -4.390738     -0.347952      1.761461
  H      -4.850982     -1.584277      2.944075
  H      -5.121285     -3.874860      0.510912
  H      -5.909167     -2.453304      1.176842
  H      -6.254393     -2.266917     -1.183829
  H      -4.615807     -2.784602     -1.574563
  H      -4.903443     -0.302429     -1.899176
  H      -5.351867     -0.144655     -0.204608
  H      -3.075690      0.279340      0.094279
  H      -2.625034     -0.495115     -1.419767
  H      -2.546308     -2.662590     -0.501362
  H      -1.762175     -1.654665      0.710060
  H     -11.079803     -0.262410      9.420038
  H     -10.327587     -0.978222     10.861720
  H     -12.064336     -1.198515     10.564095
  H     -11.566551     -2.581990      8.524982
  H     -10.816977     -3.296591      9.960103
  H      -8.622052     -2.245341      9.347654
  H      -9.374947     -1.511884      7.911340
  H      -8.801971     -5.490517      6.611677
  H      -6.650766     -6.317167      5.903982
  H      -5.990558     -4.688287      6.097075
  H      -7.890732     -7.005978      3.955770
  H      -9.004369     -5.689552      4.274819
  H      -9.488873     -6.223215      2.059586
  H      -7.816529     -6.500100      1.592628
  H      -7.374081     -4.235534      1.226831
  H      -9.109164     -4.215545      0.898166
  H      -9.501442     -3.577970      3.328761
  H      -8.541602     -2.375733      2.467592
  H      -7.655704     -3.014891      4.769517
  H      -6.485662     -3.080433      3.445440
  H      -4.302894      4.475431      6.704821
  H      -2.544310      4.269734      6.840112
  H      -3.602437      3.775072      8.179620
  H      -4.623508      1.985364      6.689289
  H      -3.548832      2.473261      5.370942
  H      -2.643314      1.339381      8.082834
  H      -1.550916      1.877157      6.785282
  H      -4.196058     -2.576007      6.062914
  H      -0.208639     -2.661164      6.408161
  H      -0.742668     -3.055518      4.754846
  H      -2.997730     -3.545062      7.705542
  H      -2.572153     -5.234529      7.944139
  H      -0.980054     -2.749501      8.749149
  H      -1.557876     -4.069659      9.763496
  H       0.610244     -4.898359      9.583378
  H       0.985531     -3.844080      8.224704
  H      -0.576249     -6.475379      8.014264
  H       1.107463     -6.238240      7.544116
  H      -0.452723     -6.092426      5.577654
  H       0.525397     -4.659912      5.804825
  N      -4.769684     -2.555154      5.213492
  H      -5.729695     -2.696912      5.551134
  H      -4.740047     -1.577677      4.897991
  H      -2.619131     -1.712729      5.069211
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.465779771731
  N      -3.207937     -3.537591      2.098291
  C      -2.514439     -4.505825      1.231313
  C      -2.013139     -5.683270      2.042577
  N      -3.059487     -6.123091      2.989160
  C      -4.202746     -6.782596      2.320140
  C      -5.417344     -6.714601      3.224336
  N      -5.631040     -5.320343      3.632184
  Mo     -3.903915     -4.279520      3.864137
  N      -2.646227     -4.848086      5.354428
  C      -2.882822     -6.294934      5.437095
  C      -2.516837     -6.955148      4.104179
  H      -3.939977     -6.512444      5.676034
  H      -2.298312     -6.770783      6.245597
  H      -2.910223     -7.982801      4.034423
  H      -1.424537     -7.007952      3.993209
  H      -6.263611     -7.130460      2.653941
  H      -5.274729     -7.394861      4.091971
  H      -4.421511     -6.225914      1.398070
  H      -3.952660     -7.826171      2.049951
  H      -1.632519     -4.064084      0.735002
  H      -3.170605     -4.861331      0.406922
  H      -1.162437     -5.361797      2.659503
  H      -1.678048     -6.505933      1.379348
  C       1.236248      1.232262      1.871708
  C       0.176528      2.156262      2.469296
  C      -0.444225      1.618357      3.749401
  O      -1.066787      0.326509      3.546202
  C      -2.367485      0.353958      3.122579
  O      -3.010793      1.374430      2.904148
  N      -2.840799     -0.921631      3.029368
  C      -4.039738     -1.256143      2.282980
  C      -3.737196     -2.390729      1.292957
  C      -5.056870     -2.781939      0.562426
  C      -5.206718     -2.195070     -0.848806
  C      -4.738086     -0.739692     -0.895033
  C      -3.243829     -0.624044     -0.509993
  C      -2.731817     -1.867912      0.238318
  C     -11.074648     -1.143479     10.082776
  C     -10.785128     -2.421281      9.296124
  C      -9.434288     -2.354026      8.611248
  O      -9.247090     -3.590546      7.880412
  C      -8.068755     -3.687750      7.198054
  O      -7.196587     -2.819644      7.201815
  N      -8.006123     -4.866534      6.528913
  C      -6.859451     -5.248837      5.724690
  C      -6.983622     -5.030233      4.187032
  C      -8.110831     -5.963513      3.688005
  C      -8.462186     -5.855740      2.194853
  C      -8.340398     -4.412794      1.672522
  C      -8.515708     -3.419270      2.818146
  C      -7.386555     -3.564902      3.846642
  C      -3.469308      3.823781      7.058759
  C      -3.606082      2.424449      6.460623
  C      -2.533193      1.490973      6.987088
  O      -2.706594      0.214090      6.331970
  C      -1.757395     -0.730736      6.615935
  O      -0.848118     -0.573438      7.422527
  N      -2.014869     -1.853669      5.886179
  C      -1.081360     -2.955272      5.799755
  C      -1.595846     -4.337286      6.264490
  C      -2.160961     -4.249384      7.699407
  C      -1.143189     -3.837449      8.775050
  C       0.218660     -4.556816      8.617473
  C       0.125727     -5.729335      7.640067
  C      -0.312386     -5.247057      6.254279
  H       2.056611      1.055848      2.584391
  H       1.669477      1.664363      0.958680
  H       0.805920      0.255062      1.609564
  H      -0.625116      2.347782      1.739027
  H       0.619720      3.136897      2.711569
  H      -1.193460      2.315304      4.148320
  H       0.324131      1.429567      4.513189
  H      -2.159880     -1.683513      3.045589
  H      -4.391900     -0.353530      1.769744
  H      -4.847079     -1.593385      2.950974
  H      -5.118061     -3.879762      0.520948
  H      -5.905069     -2.458479      1.188050
  H      -6.256271     -2.275632     -1.172817
  H      -4.617483     -2.790441     -1.566572
  H      -4.909898     -0.308852     -1.892706
  H      -5.357479     -0.150724     -0.198299
  H      -3.082007      0.278678      0.098423
  H      -2.631635     -0.494907     -1.416204
  H      -2.543960     -2.661490     -0.497645
  H      -1.761696     -1.651324      0.713060
  H     -11.079834     -0.261985      9.424134
  H     -10.317120     -0.973255     10.862562
  H     -12.054907     -1.199084     10.575371
  H     -11.565389     -2.584363      8.535744
  H     -10.804878     -3.294528      9.967321
  H      -8.616853     -2.238059      9.339699
  H      -9.380649     -1.508956      7.907017
  H      -8.803029     -5.488723      6.611044
  H      -6.653658     -6.316434      5.902967
  H      -5.991925     -4.688057      6.093324
  H      -7.893233     -7.008307      3.958872
  H      -9.006201     -5.689062      4.270633
  H      -9.493686     -6.218432      2.058684
  H      -7.825106     -6.522537      1.594032
  H      -7.344782     -4.261901      1.229031
  H      -9.074818     -4.230329      0.873328
  H      -9.497011     -3.579766      3.298114
  H      -8.524826     -2.384638      2.440478
  H      -7.666977     -3.018226      4.759047
  H      -6.483278     -3.082334      3.446600
  H      -4.255310      4.491409      6.680127
  H      -2.497348      4.272086      6.802067
  H      -3.547747      3.802016      8.156437
  H      -4.596339      2.003402      6.697208
  H      -3.532065      2.468268      5.362417
  H      -2.609072      1.354653      8.077491
  H      -1.524112      1.873234      6.765883
  H      -4.198966     -2.581765      6.064876
  H      -0.208500     -2.677773      6.404981
  H      -0.748657     -3.064189      4.752574
  H      -3.008447     -3.547262      7.697416
  H      -2.584541     -5.236341      7.943882
  H      -0.992706     -2.748784      8.741674
  H      -1.576475     -4.061183      9.762159
  H       0.586691     -4.901524      9.595592
  H       0.975426     -3.848547      8.239906
  H      -0.587173     -6.479000      8.025373
  H       1.097627     -6.241777      7.559523
  H      -0.461732     -6.106131      5.589905
  H       0.518869     -4.674256      5.809268
  N      -4.769305     -2.560985      5.212627
  H      -5.730006     -2.702516      5.548351
  H      -4.740412     -1.582569      4.899235
  H      -2.620817     -1.707857      5.078815
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.465823388800
  N      -3.204445     -3.541463      2.099399
  C      -2.510926     -4.511104      1.234336
  C      -2.013871     -5.689218      2.047481
  N      -3.063418     -6.126540      2.991840
  C      -4.206986     -6.783167      2.320603
  C      -5.423406     -6.713351      3.222631
  N      -5.635221     -5.319249      3.631776
  Mo     -3.906027     -4.280698      3.864365
  N      -2.651216     -4.850952      5.354254
  C      -2.890770     -6.297029      5.440138
  C      -2.525073     -6.959651      4.108306
  H      -3.948517     -6.511903      5.678801
  H      -2.307802     -6.772489      6.249911
  H      -2.921891     -7.985966      4.038772
  H      -1.432728     -7.016339      3.999173
  H      -6.269326     -7.126768      2.649873
  H      -5.284016     -7.395160      4.089545
  H      -4.422876     -6.225718      1.398293
  H      -3.958965     -7.827236      2.050274
  H      -1.627277     -4.070737      0.739467
  H      -3.166136     -4.866008      0.408868
  H      -1.163989     -5.369392      2.666350
  H      -1.678823     -6.512867      1.385438
  C       1.226873      1.280921      1.871770
  C       0.156090      2.188469      2.474682
  C      -0.458591      1.635849      3.751478
  O      -1.070263      0.340130      3.539380
  C      -2.372969      0.359692      3.121368
  O      -3.022132      1.375864      2.900891
  N      -2.837024     -0.919140      3.023899
  C      -4.035488     -1.259233      2.278807
  C      -3.729802     -2.395204      1.291324
  C      -5.046504     -2.787266      0.555889
  C      -5.191752     -2.201323     -0.856292
  C      -4.719978     -0.747234     -0.903814
  C      -3.226587     -0.634159     -0.514587
  C      -2.719242     -1.876254      0.239887
  C     -11.065880     -1.146775     10.103274
  C     -10.777260     -2.423026      9.313852
  C      -9.428550     -2.353361      8.625098
  O      -9.242782     -3.588425      7.891316
  C      -8.065349     -3.685090      7.207544
  O      -7.192400     -2.817725      7.212478
  N      -8.006436     -4.860492      6.532245
  C      -6.861045     -5.243452      5.725967
  C      -6.986769     -5.026654      4.187690
  C      -8.115617     -5.959334      3.691376
  C      -8.467230     -5.855001      2.197832
  C      -8.330721     -4.416208      1.668564
  C      -8.508587     -3.415562      2.807770
  C      -7.387338     -3.561141      3.845181
  C      -3.466743      3.822361      7.043715
  C      -3.608494      2.420383      6.452566
  C      -2.530964      1.489291      6.973826
  O      -2.705705      0.211524      6.321098
  C      -1.759955     -0.734763      6.612343
  O      -0.856606     -0.578917      7.425695
  N      -2.011586     -1.855126      5.877492
  C      -1.081184     -2.959556      5.798782
  C      -1.600401     -4.339973      6.264090
  C      -2.165302     -4.250673      7.699218
  C      -1.145389     -3.846839      8.775541
  C       0.208012     -4.583355      8.623610
  C       0.107419     -5.748632      7.638146
  C      -0.319075     -5.252898      6.254040
  H       2.049949      1.111524      2.583055
  H       1.653990      1.722862      0.960589
  H       0.808722      0.299763      1.605215
  H      -0.648027      2.374578      1.745700
  H       0.587490      3.173051      2.722222
  H      -1.214019      2.323076      4.155559
  H       0.311931      1.448471      4.513425
  H      -2.149752     -1.675400      3.036155
  H      -4.391371     -0.358859      1.764215
  H      -4.840448     -1.598528      2.948543
  H      -5.106249     -3.885178      0.513513
  H      -5.897159     -2.465351      1.178954
  H      -6.240618     -2.280633     -1.182836
  H      -4.601724     -2.798972     -1.571524
  H      -4.887405     -0.318001     -1.902939
  H      -5.340195     -0.155151     -0.210432
  H      -3.064330      0.270449      0.090952
  H      -2.611806     -0.509818     -1.419699
  H      -2.527927     -2.672677     -0.492387
  H      -1.751264     -1.658290      0.718369
  H     -11.074142     -0.264334      9.445927
  H     -10.306225     -0.976801     10.881040
  H     -12.044592     -1.204285     10.598715
  H     -11.559587     -2.585777      8.555516
  H     -10.794212     -3.297351      9.983740
  H      -8.608872     -2.238045      9.351055
  H      -9.377835     -1.506954      7.922223
  H      -8.803144     -5.482770      6.615570
  H      -6.654934     -6.310776      5.904900
  H      -5.992579     -4.682331      6.091912
  H      -7.899398     -7.003678      3.965119
  H      -9.010257     -5.681722      4.273609
  H      -9.502841     -6.206842      2.064124
  H      -7.838229     -6.531762      1.599580
  H      -7.330429     -4.275097      1.232405
  H      -9.057602     -4.233281      0.862611
  H      -9.494097     -3.568937      3.281430
  H      -8.510323     -2.382891      2.424634
  H      -7.674358     -3.014623      4.755316
  H      -6.480881     -3.078478      3.452465
  H      -4.255723      4.488485      6.668611
  H      -2.496899      4.269189      6.777023
  H      -3.536245      3.805470      8.142083
  H      -4.596617      2.000364      6.699550
  H      -3.543776      2.459678      5.353689
  H      -2.599523      1.353803      8.064831
  H      -1.523926      1.872945      6.745769
  H      -4.192210     -2.576365      6.060389
  H      -0.211245     -2.683373      6.409050
  H      -0.741431     -3.070179      4.753939
  H      -3.008300     -3.543208      7.698502
  H      -2.595432     -5.235295      7.942015
  H      -0.982211     -2.760219      8.737974
  H      -1.583594     -4.061000      9.762628
  H       0.563986     -4.939765      9.602004
  H       0.977044     -3.882805      8.256506
  H      -0.615316     -6.493040      8.015183
  H       1.074321     -6.270679      7.559392
  H      -0.466515     -6.104930      5.580200
  H       0.516926     -4.678568      5.819970
  N      -4.766936     -2.558511      5.210213
  H      -5.725864     -2.699055      5.551980
  H      -4.740511     -1.580412      4.895439
  H      -2.609606     -1.706914      5.064855
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.465866508238
  N      -3.199611     -3.544056      2.098339
  C      -2.508273     -4.515749      1.234356
  C      -2.013831     -5.694419      2.048300
  N      -3.064548     -6.129776      2.992206
  C      -4.208546     -6.785117      2.320278
  C      -5.425870     -6.713574      3.221113
  N      -5.636511     -5.319111      3.629065
  Mo     -3.905719     -4.281769      3.862884
  N      -2.653719     -4.853205      5.353115
  C      -2.894063     -6.299203      5.440538
  C      -2.528203     -6.963071      4.109316
  H      -3.952065     -6.513105      5.678963
  H      -2.311760     -6.774057      6.251019
  H      -2.925659     -7.989090      4.039544
  H      -1.435751     -7.020830      4.001577
  H      -6.271979     -7.126259      2.648034
  H      -5.287535     -7.395011      4.088496
  H      -4.422603     -6.228175      1.397228
  H      -3.961757     -7.829727      2.050774
  H      -1.623426     -4.078195      0.738983
  H      -3.163917     -4.870208      0.408899
  H      -1.163694     -5.375998      2.667551
  H      -1.679668     -6.518752      1.386622
  C       1.224312      1.321016      1.862337
  C       0.146563      2.215147      2.472681
  C      -0.460788      1.649714      3.747346
  O      -1.064231      0.351233      3.527267
  C      -2.369427      0.364805      3.116431
  O      -3.025762      1.377612      2.902565
  N      -2.825732     -0.916724      3.014948
  C      -4.026820     -1.260724      2.274883
  C      -3.723523     -2.398258      1.289157
  C      -5.042504     -2.788787      0.556574
  C      -5.189480     -2.204417     -0.856090
  C      -4.715699     -0.751345     -0.907141
  C      -3.221567     -0.639818     -0.519241
  C      -2.714737     -1.882464      0.234347
  C     -11.052691     -1.149679     10.115395
  C     -10.762883     -2.427747      9.329327
  C      -9.419929     -2.353594      8.630049
  O      -9.233686     -3.590066      7.898696
  C      -8.059632     -3.684710      7.209058
  O      -7.188326     -2.815598      7.209454
  N      -8.001834     -4.859994      6.533555
  C      -6.857755     -5.242226      5.725178
  C      -6.986625     -5.025111      4.187101
  C      -8.116923     -5.956352      3.691801
  C      -8.469135     -5.851873      2.198255
  C      -8.326246     -4.414269      1.667847
  C      -8.505026     -3.412361      2.805828
  C      -7.386241     -3.558907      3.846015
  C      -3.471868      3.816666      7.039280
  C      -3.609561      2.415790      6.444292
  C      -2.532510      1.484942      6.966988
  O      -2.701300      0.209328      6.308527
  C      -1.759561     -0.738885      6.607009
  O      -0.865605     -0.586466      7.431231
  N      -2.004303     -1.855721      5.864643
  C      -1.078697     -2.964762      5.797147
  C      -1.605236     -4.341568      6.265183
  C      -2.176401     -4.244850      7.697324
  C      -1.158784     -3.848340      8.778347
  C       0.185346     -4.604699      8.640909
  C       0.080650     -5.765360      7.650273
  C      -0.326961     -5.259327      6.264624
  H       2.052222      1.158663      2.569645
  H       1.642809      1.770024      0.950631
  H       0.815497      0.336262      1.594925
  H      -0.661888      2.397099      1.747405
  H       0.569320      3.202642      2.723425
  H      -1.220560      2.328776      4.156940
  H       0.312121      1.462579      4.506957
  H      -2.133160     -1.667980      3.022030
  H      -4.387224     -0.361929      1.760553
  H      -4.827247     -1.601396      2.949180
  H      -5.104318     -3.886625      0.515566
  H      -5.891158     -2.464417      1.181175
  H      -6.238986     -2.283136     -1.180774
  H      -4.601539     -2.804500     -1.571038
  H      -4.882785     -0.324446     -1.907320
  H      -5.333675     -0.156028     -0.214609
  H      -3.057963      0.264249      0.086777
  H      -2.607627     -0.515411     -1.424904
  H      -2.527219     -2.680033     -0.497667
  H      -1.744559     -1.665614      0.708951
  H     -11.071171     -0.270254      9.454220
  H     -10.287945     -0.972084     10.886425
  H     -12.027197     -1.210565     10.618652
  H     -11.550043     -2.598224      8.577722
  H     -10.769991     -3.299219     10.003131
  H      -8.594976     -2.231319      9.348770
  H      -9.379258     -1.509382      7.923804
  H      -8.796103     -5.484692      6.621944
  H      -6.649520     -6.309263      5.903009
  H      -5.989128     -4.679441      6.088024
  H      -7.902148     -7.000982      3.965828
  H      -9.010675     -5.676924      4.274573
  H      -9.506556     -6.198963      2.065821
  H      -7.843995     -6.531961      1.599705
  H      -7.324129     -4.276861      1.235082
  H      -9.050140     -4.230279      0.859433
  H      -9.492048     -3.563201      3.277006
  H      -8.504248     -2.380072      2.421440
  H      -7.675132     -3.013416      4.756199
  H      -6.478467     -3.075828      3.456814
  H      -4.259072      4.483188      6.661153
  H      -2.500752      4.264455      6.779028
  H      -3.547563      3.797381      8.137190
  H      -4.597949      1.994016      6.687027
  H      -3.540901      2.457678      5.345802
  H      -2.605135      1.344314      8.057089
  H      -1.525309      1.871965      6.745171
  H      -4.179094     -2.571732      6.054605
  H      -0.211296     -2.691169      6.412413
  H      -0.731401     -3.079852      4.755308
  H      -3.012971     -3.529757      7.691753
  H      -2.616473     -5.225158      7.939711
  H      -0.981055     -2.764215      8.735381
  H      -1.606778     -4.050125      9.763656
  H       0.523961     -4.969643      9.622326
  H       0.969092     -3.914585      8.285319
  H      -0.654455     -6.502505      8.017495
  H       1.042154     -6.298362      7.579428
  H      -0.469668     -6.105751      5.582635
  H       0.516568     -4.685633      5.844534
  N      -4.761048     -2.557379      5.209117
  H      -5.716695     -2.698588      5.560064
  H      -4.738717     -1.579974      4.892135
  H      -2.592172     -1.702727      5.044876
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.465922842492
  N      -3.190896     -3.547990      2.095440
  C      -2.502126     -4.523790      1.234988
  C      -2.012549     -5.702571      2.051839
  N      -3.066390     -6.134382      2.993707
  C      -4.209998     -6.788744      2.319578
  C      -5.430061     -6.713607      3.216823
  N      -5.638550     -5.318175      3.621725
  Mo     -3.906145     -4.282354      3.859273
  N      -2.659954     -4.853900      5.352882
  C      -2.904476     -6.299424      5.442754
  C      -2.535258     -6.966545      4.113938
  H      -3.964210     -6.509577      5.676669
  H      -2.327240     -6.773967      6.256691
  H      -2.933323     -7.992332      4.044224
  H      -1.442422     -7.026027      4.010586
  H      -6.276191     -7.124803      2.642704
  H      -5.294715     -7.394143      4.085394
  H      -4.419972     -6.233396      1.394653
  H      -3.963956     -7.834201      2.052679
  H      -1.614853     -4.091515      0.738998
  H      -3.157576     -4.878346      0.409206
  H      -1.163168     -5.385234      2.672716
  H      -1.678343     -6.528435      1.392014
  C       1.219596      1.379331      1.835923
  C       0.135593      2.255395      2.460976
  C      -0.458998      1.671250      3.733256
  O      -1.050467      0.368826      3.502930
  C      -2.358260      0.373193      3.100439
  O      -3.025642      1.380804      2.898148
  N      -2.803699     -0.912194      2.995523
  C      -4.009617     -1.262327      2.265396
  C      -3.711015     -2.403358      1.283232
  C      -5.033179     -2.790550      0.553593
  C      -5.180068     -2.210650     -0.860775
  C      -4.701286     -0.759764     -0.918650
  C      -3.206768     -0.650985     -0.529833
  C      -2.702828     -1.894057      0.224457
  C     -11.018479     -1.162625     10.150512
  C     -10.730437     -2.441316      9.364707
  C      -9.397911     -2.359983      8.646695
  O      -9.214395     -3.596223      7.914223
  C      -8.046693     -3.687288      7.213675
  O      -7.176585     -2.816773      7.209099
  N      -7.993084     -4.860192      6.533893
  C      -6.852395     -5.239825      5.719820
  C      -6.986443     -5.020666      4.182750
  C      -8.120463     -5.947535      3.688152
  C      -8.473549     -5.840447      2.194900
  C      -8.323739     -4.403272      1.665411
  C      -8.499527     -3.401362      2.803855
  C      -7.382190     -3.552670      3.845343
  C      -3.494986      3.804021      7.037011
  C      -3.619155      2.407287      6.429307
  C      -2.544702      1.476828      6.958135
  O      -2.698151      0.206640      6.285852
  C      -1.764445     -0.744982      6.598174
  O      -0.890528     -0.598943      7.444800
  N      -1.994401     -1.854680      5.841248
  C      -1.076393     -2.971375      5.796805
  C      -1.616089     -4.341422      6.269955
  C      -2.199106     -4.231600      7.696405
  C      -1.186434     -3.848444      8.786738
  C       0.140524     -4.639022      8.674638
  C       0.028771     -5.791810      7.675382
  C      -0.342583     -5.266381      6.287263
  H       2.055298      1.223379      2.535467
  H       1.624778      1.839673      0.923889
  H       0.821118      0.391183      1.565528
  H      -0.680471      2.434059      1.743444
  H       0.548683      3.245556      2.717072
  H      -1.224140      2.338699      4.151913
  H       0.318025      1.484261      4.488617
  H      -2.104408     -1.656847      2.995656
  H      -4.377265     -0.366467      1.751137
  H      -4.802276     -1.604666      2.947734
  H      -5.099898     -3.888192      0.516931
  H      -5.879132     -2.459543      1.178528
  H      -6.230168     -2.287148     -1.184184
  H      -4.595454     -2.816108     -1.573974
  H      -4.865755     -0.338281     -1.921553
  H      -5.316475     -0.157806     -0.229532
  H      -3.042267      0.252677      0.076555
  H      -2.591465     -0.527321     -1.434653
  H      -2.519837     -2.693958     -0.506185
  H      -1.730084     -1.679086      0.694855
  H     -11.054162     -0.285927      9.486422
  H     -10.243258     -0.976311     10.908907
  H     -11.984609     -1.229426     10.668907
  H     -11.526669     -2.620158      8.624700
  H     -10.722191     -3.310398     10.041621
  H      -8.563532     -2.231295      9.353217
  H      -9.372515     -1.516468      7.938810
  H      -8.784870     -5.487172      6.628304
  H      -6.640321     -6.306517      5.894678
  H      -5.983414     -4.674697      6.077782
  H      -7.909382     -6.993285      3.961070
  H      -9.012259     -5.664739      4.272346
  H      -9.512941     -6.182156      2.063627
  H      -7.852549     -6.522875      1.594680
  H      -7.320764     -4.270117      1.233878
  H      -9.046270     -4.216060      0.856449
  H      -9.487766     -3.547804      3.273662
  H      -8.494348     -2.368958      2.419563
  H      -7.670480     -3.009179      4.756924
  H      -6.472324     -3.070491      3.459846
  H      -4.279119      4.470604      6.652684
  H      -2.521909      4.257411      6.794289
  H      -3.586087      3.775586      8.133515
  H      -4.608656      1.979722      6.657023
  H      -3.537621      2.457107      5.332078
  H      -2.631425      1.324668      8.045667
  H      -1.536410      1.871153      6.754404
  H      -4.156750     -2.563247      6.041558
  H      -0.215106     -2.700464      6.422135
  H      -0.714326     -3.096774      4.761307
  H      -3.023829     -3.502942      7.681847
  H      -2.656639     -5.204108      7.937675
  H      -0.983179     -2.769202      8.735427
  H      -1.651900     -4.029092      9.768084
  H       0.449955     -5.016528      9.660866
  H       0.947726     -3.967274      8.336733
  H      -0.728943     -6.515212      8.023212
  H       0.979909     -6.344722      7.618772
  H      -0.473559     -6.101604      5.589234
  H       0.514552     -4.692287      5.896203
  N      -4.753193     -2.555018      5.206162
  H      -5.702802     -2.697406      5.573492
  H      -4.738067     -1.579434      4.883870
  H      -2.561592     -1.693882      5.007548
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.465951989667
  N      -3.185598     -3.546276      2.094225
  C      -2.497829     -4.523970      1.235468
  C      -2.010179     -5.702602      2.053645
  N      -3.065602     -6.133472      2.993919
  C      -4.207754     -6.789048      2.318188
  C      -5.429992     -6.712248      3.212421
  N      -5.638339     -5.316336      3.614934
  Mo     -3.906638     -4.280353      3.856801
  N      -2.664580     -4.850394      5.354360
  C      -2.910316     -6.295853      5.443613
  C      -2.536547     -6.963710      4.116421
  H      -3.971211     -6.505109      5.672754
  H      -2.336802     -6.770476      6.260106
  H      -2.933068     -7.990136      4.046636
  H      -1.443351     -7.022120      4.016147
  H      -6.275588     -7.123295      2.637326
  H      -5.296704     -7.392020      4.081970
  H      -4.415440     -6.235271      1.391832
  H      -3.960621     -7.834811      2.053656
  H      -1.609532     -4.094051      0.739099
  H      -3.153241     -4.878610      0.409620
  H      -1.161650     -5.385135      2.675612
  H      -1.675152     -6.528889      1.394722
  C       1.224972      1.392721      1.818820
  C       0.139004      2.266544      2.443651
  C      -0.452757      1.682724      3.717474
  O      -1.041652      0.378646      3.489953
  C      -2.349376      0.379663      3.087652
  O      -3.019324      1.385430      2.885346
  N      -2.792320     -0.906917      2.984934
  C      -4.000737     -1.260159      2.260436
  C      -3.705584     -2.403431      1.280030
  C      -5.030281     -2.790436      0.554434
  C      -5.179413     -2.214539     -0.861126
  C      -4.699495     -0.764202     -0.923858
  C      -3.204400     -0.655186     -0.537308
  C      -2.699778     -1.897839      0.217114
  C     -10.999556     -1.181531     10.174456
  C     -10.712264     -2.458914      9.386205
  C      -9.385801     -2.371717      8.657719
  O      -9.203517     -3.606208      7.922053
  C      -8.039692     -3.693059      7.214577
  O      -7.171109     -2.820919      7.207927
  N      -7.987104     -4.864270      6.531852
  C      -6.848263     -5.240220      5.713832
  C      -6.985379     -5.018549      4.177878
  C      -8.120299     -5.943729      3.682667
  C      -8.473250     -5.833628      2.189733
  C      -8.325177     -4.394856      1.663495
  C      -8.498946     -3.395452      2.804368
  C      -7.380538     -3.549827      3.844166
  C      -3.504105      3.801676      7.039591
  C      -3.618813      2.409159      6.420693
  C      -2.547438      1.477409      6.953674
  O      -2.693533      0.210584      6.273693
  C      -1.765687     -0.744075      6.593538
  O      -0.902917     -0.602643      7.452375
  N      -1.988411     -1.850256      5.829072
  C      -1.075874     -2.972071      5.798332
  C      -1.624705     -4.337450      6.275309
  C      -2.216528     -4.218456      7.697615
  C      -1.207806     -3.845442      8.795199
  C       0.108276     -4.656343      8.698368
  C      -0.008192     -5.805367      7.695235
  C      -0.356153     -5.269084      6.305191
  H       2.062237      1.241055      2.517408
  H       1.627064      1.852755      0.905275
  H       0.829384      0.402665      1.551135
  H      -0.678623      2.441447      1.727009
  H       0.549310      3.258341      2.697761
  H      -1.218699      2.349405      4.136055
  H       0.324977      1.497990      4.472600
  H      -2.091456     -1.649964      2.983426
  H      -4.372599     -0.366092      1.746174
  H      -4.788752     -1.603737      2.947325
  H      -5.099231     -3.888061      0.522048
  H      -5.874149     -2.455132      1.179956
  H      -6.230196     -2.290700     -1.182429
  H      -4.597000     -2.822429     -1.574081
  H      -4.865273     -0.345856     -1.927855
  H      -5.312909     -0.159777     -0.235347
  H      -3.039307      0.248789      0.068437
  H      -2.589824     -0.531997     -1.442692
  H      -2.520208     -2.699013     -0.512963
  H      -1.724993     -1.683613      0.683631
  H     -11.045845     -0.305160      9.510589
  H     -10.218233     -0.991162     10.925556
  H     -11.960464     -1.253221     10.701816
  H     -11.513525     -2.641206      8.652493
  H     -10.695010     -3.327912     10.063057
  H      -8.546363     -2.241028      9.357824
  H      -9.368979     -1.527014      7.950958
  H      -8.776949     -5.493262      6.629255
  H      -6.632951     -6.306711      5.886188
  H      -5.979593     -4.673326      6.069541
  H      -7.909891     -6.990213      3.953384
  H      -9.011558     -5.661174      4.267815
  H      -9.512100     -6.176567      2.057543
  H      -7.850879     -6.513543      1.588107
  H      -7.323124     -4.260165      1.230198
  H      -9.049317     -4.205875      0.856375
  H      -9.486644     -3.542446      3.275205
  H      -8.493686     -2.362176      2.422493
  H      -7.667393     -3.008962      4.757844
  H      -6.470722     -3.067013      3.459322
  H      -4.286881      4.468652      6.653218
  H      -2.530391      4.260041      6.808849
  H      -3.604475      3.764559      8.135009
  H      -4.609491      1.977682      6.635898
  H      -3.527392      2.466270      5.324614
  H      -2.643907      1.319485      8.039541
  H      -1.537834      1.874116      6.760958
  H      -4.143262     -2.558420      6.033347
  H      -0.218384     -2.702467      6.429486
  H      -0.705917     -3.105193      4.766715
  H      -3.032491     -3.480118      7.676570
  H      -2.686958     -5.185190      7.937241
  H      -0.988639     -2.769501      8.740825
  H      -1.684976     -4.014354      9.773040
  H       0.401017     -5.039295      9.687500
  H       0.928327     -3.996014      8.369122
  H      -0.780034     -6.519179      8.031063
  H       0.935989     -6.370899      7.647476
  H      -0.481498     -6.098097      5.598591
  H       0.510470     -4.697379      5.931834
  N      -4.749575     -2.552953      5.205349
  H      -5.695365     -2.695570      5.582501
  H      -4.738190     -1.578642      4.879545
  H      -2.544377     -1.684589      4.988701
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.465977515104
  N      -3.180274     -3.547010      2.092151
  C      -2.492576     -4.526667      1.235333
  C      -2.007607     -5.705153      2.055310
  N      -3.065554     -6.134323      2.993495
  C      -4.206413     -6.790179      2.315688
  C      -5.430930     -6.711012      3.206598
  N      -5.637865     -5.314716      3.607915
  Mo     -3.906828     -4.280109      3.853651
  N      -2.669008     -4.848651      5.355792
  C      -2.918254     -6.293607      5.444151
  C      -2.539981     -6.962908      4.118952
  H      -3.980803     -6.500471      5.667476
  H      -2.350017     -6.769571      6.263518
  H      -2.936686     -7.989393      4.049675
  H      -1.446557     -7.021957      4.021863
  H      -6.276022     -7.120780      2.629704
  H      -5.301058     -7.390913      4.076653
  H      -4.411337     -6.237245      1.388227
  H      -3.958888     -7.836291      2.053160
  H      -1.603187     -4.098509      0.739319
  H      -3.147594     -4.881229      0.409150
  H      -1.160197     -5.387621      2.678757
  H      -1.671787     -6.532221      1.397759
  C       1.219643      1.411426      1.791516
  C       0.135465      2.280496      2.426127
  C      -0.446476      1.691417      3.702113
  O      -1.031698      0.385590      3.476114
  C      -2.339621      0.382946      3.075522
  O      -3.013486      1.386979      2.877470
  N      -2.779646     -0.904593      2.973166
  C      -3.990727     -1.259738      2.254966
  C      -3.698885     -2.404989      1.275797
  C      -5.024527     -2.790416      0.550952
  C      -5.172314     -2.216213     -0.865275
  C      -4.689821     -0.766525     -0.929168
  C      -3.194885     -0.659103     -0.542264
  C      -2.692221     -1.902355      0.212503
  C     -10.974379     -1.198535     10.201713
  C     -10.692124     -2.472637      9.406363
  C      -9.368439     -2.383832      8.672944
  O      -9.190878     -3.614770      7.930272
  C      -8.029813     -3.699519      7.217959
  O      -7.160738     -2.827819      7.211576
  N      -7.980263     -4.868220      6.530644
  C      -6.844087     -5.241401      5.707872
  C      -6.983964     -5.015924      4.173236
  C      -8.120926     -5.937999      3.677188
  C      -8.474085     -5.823388      2.184831
  C      -8.327558     -4.382596      1.663086
  C      -8.497262     -3.386560      2.807452
  C      -7.376947     -3.545974      3.844222
  C      -3.520533      3.795509      7.042275
  C      -3.620968      2.408661      6.408713
  C      -2.553153      1.476120      6.947501
  O      -2.690874      0.212615      6.259992
  C      -1.769745     -0.745166      6.589150
  O      -0.918564     -0.608399      7.460270
  N      -1.983771     -1.848459      5.817326
  C      -1.075933     -2.974453      5.800844
  C      -1.633902     -4.334969      6.281608
  C      -2.235571     -4.206016      7.699190
  C      -1.231993     -3.841328      8.804294
  C       0.074144     -4.670325      8.724182
  C      -0.044191     -5.816523      7.717914
  C      -0.369278     -5.271175      6.325576
  H       2.060627      1.257183      2.485040
  H       1.616236      1.877168      0.878452
  H       0.824126      0.422204      1.520332
  H      -0.686538      2.456129      1.714766
  H       0.544903      3.272221      2.681946
  H      -1.211693      2.354683      4.127501
  H       0.336692      1.507722      4.451812
  H      -2.077571     -1.646526      2.967431
  H      -4.365852     -0.367267      1.740433
  H      -4.774855     -1.603900      2.945862
  H      -5.095827     -3.887948      0.520927
  H      -5.867814     -2.451918      1.175532
  H      -6.223199     -2.290156     -1.186801
  H      -4.591152     -2.825503     -1.578053
  H      -4.855362     -0.348842     -1.933473
  H      -5.302788     -0.161130     -0.241066
  H      -3.029220      0.244825      0.063394
  H      -2.579144     -0.536809     -1.446980
  H      -2.513888     -2.703929     -0.517427
  H      -1.717123     -1.689959      0.679176
  H     -11.023347     -0.319153      9.542043
  H     -10.189126     -1.011993     10.949697
  H     -11.932631     -1.271906     10.733664
  H     -11.496591     -2.650396      8.675045
  H     -10.673358     -3.344734     10.079160
  H      -8.526233     -2.258428      9.370705
  H      -9.352721     -1.535409      7.970642
  H      -8.770087     -5.497103      6.629006
  H      -6.627697     -6.308219      5.877291
  H      -5.974718     -4.675003      6.062584
  H      -7.911880     -6.985540      3.944767
  H      -9.011272     -5.655572      4.263809
  H      -9.512433     -6.167212      2.051320
  H      -7.850319     -6.500436      1.581458
  H      -7.326824     -4.246484      1.226832
  H      -9.054001     -4.190405      0.858811
  H      -9.483928     -3.534190      3.280439
  H      -8.491483     -2.352016      2.429244
  H      -7.660800     -3.007903      4.760538
  H      -6.467145     -3.063480      3.458915
  H      -4.302371      4.462166      6.653480
  H      -2.546781      4.261625      6.827536
  H      -3.633192      3.746650      8.136033
  H      -4.612529      1.970907      6.606748
  H      -3.516167      2.475941      5.314359
  H      -2.661098      1.313443      8.031539
  H      -1.542178      1.875148      6.766807
  H      -4.129232     -2.556339      6.023993
  H      -0.223111     -2.704600      6.438281
  H      -0.698515     -3.116074      4.773264
  H      -3.043246     -3.458742      7.670544
  H      -2.718454     -5.167015      7.937219
  H      -0.998092     -2.768681      8.746196
  H      -1.721431     -3.998113      9.778086
  H       0.349537     -5.057161      9.716698
  H       0.906284     -4.020615      8.404472
  H      -0.828063     -6.522365      8.042001
  H       0.894264     -6.392164      7.678997
  H      -0.486721     -6.094383      5.610920
  H       0.505874     -4.700559      5.970651
  N      -4.746276     -2.553437      5.204309
  H      -5.688226     -2.696495      5.590846
  H      -4.738908     -1.580423      4.874929
  H      -2.528272     -1.678193      4.970551
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.465993704716
  N      -3.178059     -3.543347      2.090972
  C      -2.489886     -4.522949      1.233930
  C      -2.004848     -5.701290      2.053957
  N      -3.063253     -6.130629      2.991615
  C      -4.202997     -6.787622      2.313137
  C      -5.428580     -6.708070      3.202366
  N      -5.635746     -5.311782      3.603399
  Mo     -3.906265     -4.277502      3.851527
  N      -2.670179     -4.844486      5.356632
  C      -2.919705     -6.289353      5.442723
  C      -2.537846     -6.957933      4.118273
  H      -3.982884     -6.496766      5.662498
  H      -2.353803     -6.766430      6.263216
  H      -2.933196     -7.985005      4.049116
  H      -1.444238     -7.015384      4.022506
  H      -6.272873     -7.117943      2.624254
  H      -5.300317     -7.388048      4.072676
  H      -4.407228     -6.235205      1.385214
  H      -3.954694     -7.833772      2.051649
  H      -1.600828     -4.094044      0.738054
  H      -3.145093     -4.877379      0.407917
  H      -1.157742     -5.383419      2.677634
  H      -1.668652     -6.528284      1.396528
  C       1.227177      1.394465      1.780832
  C       0.146531      2.271245      2.411042
  C      -0.436714      1.691407      3.690642
  O      -1.025881      0.385908      3.473885
  C      -2.332588      0.384808      3.069663
  O      -3.003507      1.389929      2.866228
  N      -2.775940     -0.901737      2.970602
  C      -3.987785     -1.256284      2.253706
  C      -3.698126     -2.402130      1.274056
  C      -5.024940     -2.788562      0.552467
  C      -5.174897     -2.217069     -0.864586
  C      -4.692914     -0.767075     -0.931184
  C      -3.197514     -0.658684     -0.547641
  C      -2.693223     -1.900669      0.208515
  C     -10.964110     -1.211399     10.213765
  C     -10.685360     -2.481875      9.411459
  C      -9.359191     -2.394521      8.682293
  O      -9.184573     -3.621928      7.933133
  C      -8.023523     -3.705655      7.220577
  O      -7.153662     -2.834760      7.216802
  N      -7.974998     -4.872603      6.530095
  C      -6.840162     -5.243536      5.704507
  C      -6.981693     -5.014403      4.170729
  C      -8.118770     -5.935651      3.673536
  C      -8.472586     -5.817232      2.181763
  C      -8.330427     -4.374264      1.664369
  C      -8.498173     -3.382128      2.812323
  C      -7.375075     -3.543912      3.845424
  C      -3.536316      3.793658      7.047428
  C      -3.624175      2.411559      6.402055
  C      -2.558007      1.479118      6.944328
  O      -2.690704      0.217222      6.253072
  C      -1.772650     -0.741578      6.587395
  O      -0.926422     -0.606935      7.463633
  N      -1.982420     -1.844701      5.813637
  C      -1.076217     -2.972073      5.803872
  C      -1.638618     -4.330609      6.285897
  C      -2.245731     -4.198170      7.701110
  C      -1.245276     -3.838217      8.810566
  C       0.057328     -4.673507      8.737360
  C      -0.060269     -5.818274      7.729371
  C      -0.376422     -5.269231      6.336137
  H       2.066532      1.238162      2.475857
  H       1.626999      1.855209      0.866636
  H       0.827197      0.406248      1.512515
  H      -0.673981      2.447064      1.698103
  H       0.560006      3.262342      2.662932
  H      -1.198930      2.359571      4.113755
  H       0.347344      1.510009      4.440012
  H      -2.076339     -1.646162      2.966526
  H      -4.363745     -0.364082      1.739429
  H      -4.770839     -1.600803      2.945588
  H      -5.096719     -3.886174      0.525128
  H      -5.867233     -2.448510      1.177497
  H      -6.226317     -2.291127     -1.184307
  H      -4.594802     -2.826901     -1.577719
  H      -4.861362     -0.350234     -1.935351
  H      -5.305391     -0.161937     -0.242354
  H      -3.030653      0.246585      0.055660
  H      -2.583569     -0.538360     -1.453865
  H      -2.515642     -2.703019     -0.520758
  H      -1.717717     -1.687726      0.673941
  H     -11.007186     -0.327733      9.559434
  H     -10.180352     -1.032802     10.965261
  H     -11.924254     -1.283686     10.742467
  H     -11.488580     -2.651416      8.676828
  H     -10.672307     -3.358158     10.078909
  H      -8.518680     -2.277052      9.383537
  H      -9.337554     -1.542178      7.984983
  H      -8.765341     -5.501018      6.627281
  H      -6.623916     -6.310818      5.871562
  H      -5.970215     -4.678438      6.060045
  H      -7.908872     -6.983783      3.937975
  H      -9.008918     -5.655554      4.261589
  H      -9.509752     -6.163990      2.046951
  H      -7.846352     -6.490476      1.576742
  H      -7.331270     -4.234776      1.225259
  H      -9.059511     -4.180309      0.862939
  H      -9.483240     -3.532890      3.287814
  H      -8.494530     -2.346301      2.437796
  H      -7.656327     -3.007799      4.763677
  H      -6.466401     -3.060845      3.458167
  H      -4.317733      4.459697      6.656734
  H      -2.562947      4.266557      6.846059
  H      -3.659321      3.735217      8.139626
  H      -4.615579      1.967649      6.586798
  H      -3.509598      2.487831      5.309255
  H      -2.672596      1.314609      8.027389
  H      -1.546414      1.879527      6.770141
  H      -4.120969     -2.555884      6.019030
  H      -0.226280     -2.700983      6.444605
  H      -0.695835     -3.117956      4.778154
  H      -3.049658     -3.446866      7.669374
  H      -2.734881     -5.156662      7.936755
  H      -1.005650     -2.766816      8.752611
  H      -1.740776     -3.991477      9.781830
  H       0.324949     -5.062028      9.731340
  H       0.894335     -4.027574      8.422940
  H      -0.847800     -6.522168      8.048679
  H       0.876690     -6.396518      7.693429
  H      -0.491186     -6.090083      5.618284
  H       0.502476     -4.699714      5.988686
  N      -4.745108     -2.553441      5.204924
  H      -5.684660     -2.697172      5.596815
  H      -4.740056     -1.580964      4.874143
  H      -2.522615     -1.673733      4.964569
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.466006360981
  N      -3.175838     -3.545171      2.088441
  C      -2.487743     -4.525413      1.231489
  C      -2.003412     -5.703550      2.052158
  N      -3.062357     -6.131195      2.990166
  C      -4.202641     -6.787415      2.311956
  C      -5.428468     -6.706298      3.200641
  N      -5.634067     -5.309866      3.602288
  Mo     -3.904392     -4.277890      3.849432
  N      -2.669000     -4.844673      5.355793
  C      -2.919878     -6.289141      5.441566
  C      -2.537683     -6.958248      4.117538
  H      -3.983269     -6.496248      5.660743
  H      -2.354761     -6.767142      6.262152
  H      -2.933975     -7.985030      4.049116
  H      -1.444117     -7.016382      4.021932
  H      -6.272705     -7.115178      2.621552
  H      -5.302042     -7.386740      4.070865
  H      -4.406251     -6.235075      1.383845
  H      -3.955688     -7.834000      2.050946
  H      -1.598888     -4.096220      0.735669
  H      -3.143371     -4.879758      0.405835
  H      -1.155956     -5.386065      2.675543
  H      -1.668137     -6.531328      1.395288
  C       1.222316      1.407009      1.770085
  C       0.141944      2.278810      2.407698
  C      -0.435154      1.692514      3.687103
  O      -1.021452      0.386195      3.468395
  C      -2.328459      0.383569      3.065563
  O      -3.001236      1.388122      2.864664
  N      -2.770136     -0.903138      2.964097
  C      -3.983509     -1.257241      2.250096
  C      -3.695898     -2.403951      1.270716
  C      -5.023006     -2.789724      0.549945
  C      -5.173209     -2.217182     -0.866758
  C      -4.689850     -0.767405     -0.932374
  C      -3.194025     -0.661013     -0.550670
  C      -2.690704     -1.903575      0.205246
  C     -10.953545     -1.208291     10.216880
  C     -10.678776     -2.477217      9.410826
  C      -9.348762     -2.395002      8.688064
  O      -9.177669     -3.620911      7.935580
  C      -8.016119     -3.706672      7.224052
  O      -7.144583     -2.837510      7.221340
  N      -7.969519     -4.873418      6.533005
  C      -6.836166     -5.245144      5.705583
  C      -6.979184     -5.012624      4.172329
  C      -8.117263     -5.932267      3.674698
  C      -8.471842     -5.810799      2.183463
  C      -8.331667     -4.366423      1.669268
  C      -8.497190     -3.377143      2.820055
  C      -7.371923     -3.541303      3.850267
  C      -3.556392      3.784760      7.051296
  C      -3.628841      2.407951      6.392995
  C      -2.565324      1.475768      6.940753
  O      -2.690147      0.216355      6.243662
  C      -1.776380     -0.743682      6.585851
  O      -0.938634     -0.611306      7.470483
  N      -1.979686     -1.845843      5.808951
  C      -1.074257     -2.973780      5.805714
  C      -1.640096     -4.330965      6.287890
  C      -2.251165     -4.196366      7.701328
  C      -1.252847     -3.839591      8.813522
  C       0.045684     -4.681761      8.746814
  C      -0.071754     -5.824327      7.736285
  C      -0.379344     -5.270954      6.342947
  H       2.063163      1.247036      2.462482
  H       1.619878      1.873773      0.857958
  H       0.822817      0.420087      1.496197
  H      -0.680427      2.456579      1.697430
  H       0.554315      3.269439      2.663380
  H      -1.197176      2.356837      4.116537
  H       0.353224      1.511005      4.431923
  H      -2.070271     -1.647396      2.956184
  H      -4.359818     -0.365379      1.735464
  H      -4.765723     -1.600819      2.943433
  H      -5.095061     -3.887337      0.521669
  H      -5.865075     -2.450341      1.175591
  H      -6.224932     -2.289702     -1.185817
  H      -4.593988     -2.826826     -1.580729
  H      -4.859471     -0.348898     -1.935654
  H      -5.301579     -0.162955     -0.242201
  H      -3.024932      0.244278      0.052007
  H      -2.581062     -0.542092     -1.457741
  H      -2.513999     -2.705995     -0.524171
  H      -1.715197     -1.691776      0.671106
  H     -10.987360     -0.321647      9.566041
  H     -10.172907     -1.037690     10.973472
  H     -11.917035     -1.276458     10.740039
  H     -11.479663     -2.638767      8.671861
  H     -10.674001     -3.356295     10.074686
  H      -8.510947     -2.284952      9.393781
  H      -9.318890     -1.540552      7.993731
  H      -8.761243     -5.500191      6.629512
  H      -6.622678     -6.313292      5.870721
  H      -5.964568     -4.683211      6.062303
  H      -7.907482     -6.980948      3.936927
  H      -9.006915     -5.653194      4.264017
  H      -9.508489     -6.158761      2.047880
  H      -7.844659     -6.482032      1.577170
  H      -7.333578     -4.225334      1.228043
  H      -9.062648     -4.170638      0.870044
  H      -9.481129     -3.529621      3.297430
  H      -8.494670     -2.340381      2.448196
  H      -7.650844     -3.006190      4.769764
  H      -6.463799     -3.058397      3.461532
  H      -4.335330      4.450700      6.655483
  H      -2.582546      4.264088      6.868266
  H      -3.695002      3.716244      8.141066
  H      -4.620077      1.957181      6.561244
  H      -3.501093      2.494427      5.302393
  H      -2.688804      1.307591      8.022262
  H      -1.553027      1.878594      6.776346
  H      -4.109548     -2.556568      6.013830
  H      -0.227283     -2.701183      6.449781
  H      -0.690903     -3.122511      4.781646
  H      -3.052698     -3.442464      7.667771
  H      -2.744598     -5.153238      7.934939
  H      -1.007325     -2.769610      8.753731
  H      -1.753044     -3.987785      9.783129
  H       0.304584     -5.073482      9.741910
  H       0.888550     -4.040146      8.439419
  H      -0.862972     -6.526111      8.051203
  H       0.863404     -6.405643      7.703051
  H      -0.490566     -6.088962      5.621291
  H       0.502402     -4.701242      6.003065
  N      -4.740943     -2.555235      5.205325
  H      -5.677631     -2.700411      5.603306
  H      -4.739344     -1.583131      4.873575
  H      -2.514344     -1.674089      4.956374
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.466018900825
  N      -3.174414     -3.545727      2.084343
  C      -2.486345     -4.526004      1.226991
  C      -2.002004     -5.703967      2.047872
  N      -3.060753     -6.130342      2.986864
  C      -4.201821     -6.785794      2.309353
  C      -5.427623     -6.704061      3.198030
  N      -5.632413     -5.307588      3.600550
  Mo     -3.902568     -4.277310      3.845713
  N      -2.667357     -4.843938      5.352716
  C      -2.918987     -6.288181      5.438230
  C      -2.536092     -6.957348      4.114420
  H      -3.982512     -6.495510      5.656879
  H      -2.354644     -6.766942      6.258897
  H      -2.932175     -7.984208      4.046081
  H      -1.442479     -7.014773      4.019173
  H      -6.271635     -7.112493      2.618184
  H      -5.302068     -7.384820      4.068099
  H      -4.405387     -6.233436      1.381219
  H      -3.956263     -7.832732      2.048312
  H      -1.597953     -4.096024      0.731204
  H      -3.142397     -4.880370      0.401723
  H      -1.153853     -5.386938      2.670550
  H      -1.667837     -6.532340      1.391229
  C       1.225193      1.405036      1.769560
  C       0.145610      2.277016      2.408294
  C      -0.431830      1.689265      3.686821
  O      -1.018624      0.383339      3.467149
  C      -2.325367      0.381840      3.063243
  O      -2.997159      1.387021      2.861694
  N      -2.768022     -0.904389      2.960917
  C      -3.981645     -1.257486      2.246513
  C      -3.694519     -2.404058      1.266682
  C      -5.021705     -2.789696      0.546657
  C      -5.172816     -2.216471     -0.869825
  C      -4.689141     -0.766776     -0.935219
  C      -3.192893     -0.661358     -0.555246
  C      -2.689577     -1.903820      0.200949
  C     -10.937471     -1.201921     10.221780
  C     -10.668490     -2.468801      9.410626
  C      -9.333571     -2.393963      8.696187
  O      -9.167722     -3.617986      7.939342
  C      -8.005612     -3.707089      7.229183
  O      -7.130975     -2.841062      7.228710
  N      -7.962621     -4.872849      6.536279
  C      -6.831186     -5.246265      5.706805
  C      -6.976590     -5.011098      4.173854
  C      -8.115578     -5.930156      3.677231
  C      -8.473332     -5.806912      2.186834
  C      -8.331746     -4.362495      1.673535
  C      -8.496248     -3.374324      2.825484
  C      -7.369594     -3.539232      3.854134
  C      -3.587355      3.775307      7.054915
  C      -3.641504      2.403405      6.384878
  C      -2.578735      1.473664      6.938179
  O      -2.692860      0.216597      6.235096
  C      -1.781115     -0.743018      6.583866
  O      -0.949209     -0.612286      7.474166
  N      -1.978668     -1.845402      5.805541
  C      -1.073278     -2.973473      5.807236
  C      -1.641444     -4.330225      6.288208
  C      -2.256679     -4.195277      7.699851
  C      -1.261266     -3.840083      8.814979
  C       0.035028     -4.686098      8.754323
  C      -0.079665     -5.826287      7.740838
  C      -0.380684     -5.269954      6.347454
  H       2.065567      1.242723      2.462016
  H       1.623708      1.872598      0.858271
  H       0.824663      0.419023      1.494008
  H      -0.675912      2.457099      1.697683
  H       0.559164      3.266677      2.665970
  H      -1.193393      2.352967      4.117947
  H       0.357486      1.507145      4.430544
  H      -2.069319     -1.649795      2.953574
  H      -4.357573     -0.365315      1.732119
  H      -4.764170     -1.600807      2.939709
  H      -5.093633     -3.887321      0.517279
  H      -5.863567     -2.451462      1.173188
  H      -6.224813     -2.288593     -1.188050
  H      -4.594088     -2.826089     -1.584176
  H      -4.859752     -0.347311     -1.937942
  H      -5.300345     -0.162647     -0.244271
  H      -3.022023      0.244251      0.046462
  H      -2.581359     -0.543727     -1.463456
  H      -2.513243     -2.706483     -0.528312
  H      -1.714036     -1.691991      0.666659
  H     -10.958311     -0.311394      9.575708
  H     -10.161094     -1.042600     10.985182
  H     -11.905454     -1.263989     10.737366
  H     -11.466312     -2.619463      8.666080
  H     -10.674982     -3.351524     10.069615
  H      -8.499122     -2.293763      9.407399
  H      -9.292792     -1.536901      8.005739
  H      -8.756466     -5.497139      6.631364
  H      -6.620837     -6.315267      5.870195
  H      -5.957630     -4.687677      6.064131
  H      -7.905102     -6.979091      3.937811
  H      -9.004090     -5.652180      4.268812
  H      -9.510868     -6.153013      2.053198
  H      -7.848805     -6.479015      1.578729
  H      -7.333639     -4.222234      1.232266
  H      -9.062810     -4.165412      0.874699
  H      -9.479663     -3.527304      3.303717
  H      -8.494242     -2.337217      2.454479
  H      -7.647255     -3.004364      4.774070
  H      -6.461945     -3.056208      3.464469
  H      -4.363453      4.440185      6.651755
  H      -2.613389      4.261655      6.892138
  H      -3.743939      3.697568      8.141660
  H      -4.631347      1.944028      6.537173
  H      -3.501161      2.499737      5.296676
  H      -2.710786      1.300697      8.017956
  H      -1.566680      1.881256      6.784252
  H      -4.100111     -2.557164      6.006696
  H      -0.228785     -2.700089      6.454217
  H      -0.686967     -3.123413      4.784504
  H      -3.057353     -3.440414      7.664886
  H      -2.752589     -5.151559      7.930856
  H      -1.012607     -2.770871      8.754332
  H      -1.765301     -3.985261      9.783030
  H       0.285786     -5.081348      9.750207
  H       0.882492     -4.046827      8.454941
  H      -0.872934     -6.527492      8.051969
  H       0.854773     -6.408918      7.710449
  H      -0.487776     -6.086069      5.623042
  H       0.502449     -4.698995      6.013272
  N      -4.738114     -2.556393      5.203303
  H      -5.671852     -2.703074      5.607604
  H      -4.739738     -1.584464      4.871189
  H      -2.509679     -1.674811      4.950579
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.466031473396
  N      -3.172124     -3.548058      2.078223
  C      -2.485317     -4.529019      1.220684
  C      -2.000622     -5.706403      2.042169
  N      -3.058508     -6.130761      2.983089
  C      -4.201274     -6.785387      2.307569
  C      -5.426458     -6.702316      3.197170
  N      -5.630209     -5.305398      3.599626
  Mo     -3.899234     -4.277069      3.840867
  N      -2.664238     -4.843964      5.348154
  C      -2.915798     -6.288185      5.434322
  C      -2.533087     -6.957424      4.110496
  H      -3.979022     -6.496233      5.653957
  H      -2.350858     -6.766922      6.254549
  H      -2.928178     -7.984643      4.042141
  H      -1.439391     -7.013372      4.015336
  H      -6.270839     -7.110560      2.617629
  H      -5.300931     -7.382697      4.067431
  H      -4.405287     -6.233686      1.379133
  H      -3.957641     -7.832927      2.046949
  H      -1.597462     -4.099218      0.723871
  H      -3.142390     -4.883854      0.396429
  H      -1.151452     -5.389521      2.663551
  H      -1.667979     -6.535831      1.386114
  C       1.229239      1.419218      1.775997
  C       0.146048      2.284286      2.417970
  C      -0.432059      1.686816      3.691648
  O      -1.015629      0.381098      3.462400
  C      -2.322624      0.379477      3.059013
  O      -2.995513      1.384373      2.860101
  N      -2.763438     -0.907022      2.952623
  C      -3.978240     -1.259479      2.239671
  C      -3.692809     -2.406772      1.260352
  C      -5.021165     -2.792539      0.542783
  C      -5.174670     -2.220227     -0.873964
  C      -4.690319     -0.770987     -0.941475
  C      -3.193225     -0.666305     -0.564294
  C      -2.689229     -1.907934      0.192710
  C     -10.915906     -1.187474     10.224452
  C     -10.653971     -2.453522      9.409721
  C      -9.314491     -2.388141      8.702969
  O      -9.155270     -3.611296      7.943142
  C      -7.992876     -3.705629      7.234195
  O      -7.113885     -2.843988      7.235572
  N      -7.954977     -4.870672      6.539925
  C      -6.825582     -5.247467      5.709035
  C      -6.973048     -5.009352      4.176347
  C      -8.112918     -5.927502      3.680210
  C      -8.473257     -5.802107      2.190643
  C      -8.334350     -4.356545      1.679891
  C      -8.496825     -3.371185      2.834596
  C      -7.366544     -3.536884      3.859223
  C      -3.621368      3.763127      7.057754
  C      -3.656069      2.396481      6.375969
  C      -2.595938      1.468563      6.937300
  O      -2.695126      0.215708      6.224514
  C      -1.788048     -0.744610      6.582971
  O      -0.967316     -0.616391      7.483902
  N      -1.976788     -1.845391      5.800470
  C      -1.071440     -2.973626      5.808776
  C      -1.641999     -4.330179      6.287624
  C      -2.262393     -4.195473      7.697004
  C      -1.270605     -3.843830      8.816333
  C       0.022307     -4.695561      8.762558
  C      -0.089709     -5.831884      7.744383
  C      -0.381793     -5.270625      6.351413
  H       2.069359      1.256159      2.468606
  H       1.627378      1.892450      0.867485
  H       0.832198      0.433300      1.495124
  H      -0.674664      2.466360      1.706917
  H       0.556478      3.273551      2.682085
  H      -1.195964      2.345568      4.126177
  H       0.356820      1.501857      4.435155
  H      -2.064089     -1.651722      2.942943
  H      -4.353713     -0.367171      1.725154
  H      -4.760525     -1.601399      2.933967
  H      -5.093608     -3.890167      0.513692
  H      -5.861834     -2.454032      1.170798
  H      -6.227278     -2.292412     -1.190110
  H      -4.597393     -2.831104     -1.588409
  H      -4.862076     -0.352111     -1.944266
  H      -5.300011     -0.165648     -0.250251
  H      -3.020279      0.239956      0.035842
  H      -2.583733     -0.550360     -1.474086
  H      -2.513954     -2.711703     -0.535624
  H      -1.713025     -1.695385      0.656725
  H     -10.923107     -0.294083      9.582041
  H     -10.143523     -1.039189     10.994103
  H     -11.888160     -1.241825     10.732824
  H     -11.448934     -2.593657      8.660079
  H     -10.672339     -3.338873     10.064945
  H      -8.483031     -2.297623      9.418997
  H      -9.262397     -1.529336      8.015526
  H      -8.752243     -5.490965      6.632474
  H      -6.619482     -6.317531      5.870544
  H      -5.949673     -4.692864      6.066903
  H      -7.902207     -6.976851      3.938950
  H      -9.000488     -5.650468      4.273678
  H      -9.510553     -6.149470      2.058266
  H      -7.849023     -6.472419      1.580229
  H      -7.337579     -4.214573      1.236356
  H      -9.067844     -4.158656      0.883481
  H      -9.478661     -3.526149      3.315315
  H      -8.497197     -2.333295      2.465657
  H      -7.640880     -3.001955      4.780080
  H      -6.460051     -3.053988      3.466799
  H      -4.392907      4.427511      6.645093
  H      -2.646941      4.255617      6.917727
  H      -3.798504      3.676293      8.140656
  H      -4.644919      1.929204      6.509678
  H      -3.500242      2.502524      5.290816
  H      -2.741026      1.287215      8.014067
  H      -1.583926      1.882208      6.799755
  H      -4.087355     -2.556140      5.997911
  H      -0.229914     -2.700047      6.459499
  H      -0.680401     -3.124233      4.787968
  H      -3.061291     -3.438724      7.660438
  H      -2.761886     -5.150773      7.924435
  H      -1.017696     -2.775635      8.755804
  H      -1.779317     -3.986022      9.782383
  H       0.263203     -5.096221      9.758768
  H       0.875360     -4.059295      8.472906
  H      -0.886426     -6.531689      8.049822
  H       0.843180     -6.417198      7.717736
  H      -0.484743     -6.083904      5.623073
  H       0.503443     -4.698749      6.024464
  N      -4.732580     -2.557403      5.200225
  H      -5.662396     -2.707019      5.612335
  H      -4.739440     -1.585702      4.867685
  H      -2.501240     -1.674653      4.940970
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.466041501831
  N      -3.171686     -3.549963      2.072678
  C      -2.484872     -4.531023      1.215599
  C      -1.999817     -5.707925      2.037669
  N      -3.057041     -6.131373      2.979651
  C      -4.200805     -6.785600      2.305282
  C      -5.425695     -6.702597      3.195541
  N      -5.629417     -5.305722      3.598745
  Mo     -3.897794     -4.277168      3.836244
  N      -2.662823     -4.843742      5.343357
  C      -2.913875     -6.288159      5.430787
  C      -2.531126     -6.957587      4.106990
  H      -3.976870     -6.496606      5.651106
  H      -2.348440     -6.766130      6.251020
  H      -2.924888     -7.985273      4.038283
  H      -1.437307     -7.012057      4.012297
  H      -6.270329     -7.110430      2.616040
  H      -5.299729     -7.383277      4.065417
  H      -4.405265     -6.234191      1.376774
  H      -3.957916     -7.833331      2.044539
  H      -1.597024     -4.101376      0.718615
  H      -3.141728     -4.886530      0.391428
  H      -1.150275     -5.390791      2.658424
  H      -1.667597     -6.537928      1.382129
  C       1.234962      1.421327      1.788761
  C       0.149351      2.284682      2.428866
  C      -0.434985      1.682631      3.697555
  O      -1.017786      0.377933      3.460226
  C      -2.324624      0.377519      3.055760
  O      -2.996879      1.382699      2.857119
  N      -2.765401     -0.909068      2.948363
  C      -3.979474     -1.261751      2.233856
  C      -3.692585     -2.408847      1.254932
  C      -5.020584     -2.795239      0.536732
  C      -5.175298     -2.220833     -0.879108
  C      -4.691526     -0.771563     -0.945085
  C      -3.194127     -0.667091     -0.568476
  C      -2.689521     -1.909218      0.187194
  C     -10.896274     -1.173735     10.227497
  C     -10.640140     -2.439840      9.410982
  C      -9.299127     -2.380884      8.706589
  O      -9.145075     -3.604350      7.946096
  C      -7.983924     -3.702311      7.235714
  O      -7.102436     -2.843125      7.235763
  N      -7.949857     -4.867618      6.541887
  C      -6.821991     -5.247815      5.710404
  C      -6.971242     -5.010163      4.177576
  C      -8.111387     -5.929215      3.683598
  C      -8.474800     -5.804941      2.194600
  C      -8.333844     -4.360364      1.681959
  C      -8.496393     -3.373572      2.835491
  C      -7.365929     -3.538027      3.860286
  C      -3.642266      3.757888      7.061838
  C      -3.670175      2.392076      6.378243
  C      -2.607921      1.467054      6.940417
  O      -2.697676      0.217080      6.221335
  C      -1.791833     -0.743006      6.583079
  O      -0.975058     -0.616718      7.487871
  N      -1.977078     -1.843529      5.798919
  C      -1.071865     -2.971957      5.809009
  C      -1.643073     -4.329090      6.285450
  C      -2.266832     -4.195441      7.693394
  C      -1.277640     -3.844701      8.815246
  C       0.014279     -4.698343      8.765680
  C      -0.094615     -5.832301      7.744428
  C      -0.382277     -5.268925      6.351613
  H       2.072950      1.257577      2.483791
  H       1.635897      1.896171      0.882332
  H       0.839171      0.435725      1.505178
  H      -0.668724      2.469177      1.715361
  H       0.559071      3.273016      2.697392
  H      -1.201273      2.339793      4.130295
  H       0.349706      1.494570      4.444716
  H      -2.065790     -1.653452      2.940045
  H      -4.354281     -0.369209      1.719168
  H      -4.762442     -1.603612      2.927446
  H      -5.091684     -3.892881      0.505450
  H      -5.861393     -2.458991      1.165802
  H      -6.228000     -2.293604     -1.194791
  H      -4.598014     -2.830893     -1.594289
  H      -4.863307     -0.351590     -1.947428
  H      -5.300627     -0.166702     -0.252958
  H      -3.020974      0.238547      0.032557
  H      -2.585413     -0.550116     -1.478657
  H      -2.514646     -2.712589     -0.541656
  H      -1.712893     -1.696618      0.650376
  H     -10.895793     -0.279118      9.586754
  H     -10.125123     -1.032007     10.999620
  H     -11.870310     -1.222762     10.732971
  H     -11.434507     -2.574061      8.659620
  H     -10.664859     -3.326239     10.064572
  H      -8.468273     -2.295409      9.423957
  H      -9.241355     -1.521721      8.020084
  H      -8.748926     -5.485590      6.634484
  H      -6.618290     -6.318306      5.871941
  H      -5.944551     -4.694973      6.067091
  H      -7.899665     -6.978284      3.942650
  H      -8.998040     -5.652239      4.278475
  H      -9.513343     -6.149836      2.065376
  H      -7.853925     -6.477522      1.583221
  H      -7.336510     -4.220207      1.239203
  H      -9.066643     -4.163102      0.884739
  H      -9.478396     -3.527600      3.316084
  H      -8.496595     -2.336130      2.465211
  H      -7.640503     -3.002773      4.780916
  H      -6.459778     -3.054625      3.467806
  H      -4.414038      4.420444      6.646666
  H      -2.668743      4.253389      6.926114
  H      -3.823225      3.669652      8.143978
  H      -4.657585      1.920880      6.509085
  H      -3.512423      2.499767      5.293559
  H      -2.756993      1.279164      8.015544
  H      -1.597400      1.886730      6.810160
  H      -4.082777     -2.555119      5.989474
  H      -0.231446     -2.699703      6.461667
  H      -0.677506     -3.121316      4.789247
  H      -3.065425     -3.438389      7.655677
  H      -2.767349     -5.150637      7.918913
  H      -1.023729     -2.776766      8.754831
  H      -1.788672     -3.985713      9.780267
  H       0.249851     -5.102379      9.761774
  H       0.869634     -4.062575      8.481777
  H      -0.892695     -6.532107      8.046318
  H       0.837939     -6.418269      7.720407
  H      -0.482639     -6.081127      5.621647
  H       0.503405     -4.695984      6.027747
  N      -4.731028     -2.557626      5.194223
  H      -5.658556     -2.708532      5.611139
  H      -4.740799     -1.586068      4.861340
  H      -2.499864     -1.673574      4.938529
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.466046996762
  N      -3.170526     -3.550779      2.067509
  C      -2.485165     -4.532668      1.210716
  C      -1.999338     -5.708944      2.033332
  N      -3.055587     -6.131753      2.976598
  C      -4.200028     -6.786664      2.303937
  C      -5.424194     -6.703060      3.195172
  N      -5.628175     -5.305748      3.596852
  Mo     -3.896114     -4.276602      3.832018
  N      -2.662128     -4.842803      5.340052
  C      -2.912948     -6.287463      5.427759
  C      -2.528725     -6.956574      4.104288
  H      -3.976059     -6.496029      5.647202
  H      -2.347958     -6.764983      6.248458
  H      -2.919982     -7.985221      4.035281
  H      -1.434695     -7.008549      4.010476
  H      -6.269375     -7.111610      2.617034
  H      -5.296954     -7.382721      4.065636
  H      -4.405224     -6.236256      1.375001
  H      -3.957097     -7.834602      2.044020
  H      -1.597538     -4.104265      0.712102
  H      -3.142850     -4.888926      0.387484
  H      -1.149448     -5.390975      2.653205
  H      -1.667365     -6.539417      1.378246
  C       1.241817      1.428663      1.797491
  C       0.153269      2.288462      2.437365
  C      -0.435023      1.680708      3.701537
  O      -1.015979      0.376696      3.455977
  C      -2.323025      0.376544      3.052053
  O      -2.996157      1.381628      2.856620
  N      -2.762646     -0.910275      2.941939
  C      -3.977370     -1.262636      2.228413
  C      -3.691734     -2.410272      1.249867
  C      -5.020876     -2.796646      0.533246
  C      -5.176405     -2.224717     -0.883456
  C      -4.692334     -0.775817     -0.952419
  C      -3.194757     -0.670656     -0.576170
  C      -2.689552     -1.911798      0.180643
  C     -10.876617     -1.169033     10.236342
  C     -10.625800     -2.434425      9.417025
  C      -9.284547     -2.379488      8.712752
  O      -9.135335     -3.602133      7.949964
  C      -7.975238     -3.702553      7.238264
  O      -7.090911     -2.846199      7.239189
  N      -7.945408     -4.866557      6.542144
  C      -6.819100     -5.248543      5.709427
  C      -6.969317     -5.010189      4.176757
  C      -8.109891     -5.929033      3.683198
  C      -8.474741     -5.803823      2.194694
  C      -8.338130     -4.358053      1.683875
  C      -8.498401     -3.373196      2.839310
  C      -7.364585     -3.538017      3.860241
  C      -3.656907      3.754647      7.061075
  C      -3.679201      2.390234      6.374637
  C      -2.618531      1.465653      6.940599
  O      -2.699366      0.218764      6.215134
  C      -1.797595     -0.742658      6.582707
  O      -0.988261     -0.618112      7.494433
  N      -1.976902     -1.841465      5.794960
  C      -1.072440     -2.970488      5.810534
  C      -1.645714     -4.327257      6.285534
  C      -2.274625     -4.192773      7.691134
  C      -1.289070     -3.845212      8.817244
  C       0.000343     -4.703106      8.773684
  C      -0.105996     -5.834641      7.749329
  C      -0.385375     -5.267436      6.356398
  H       2.078359      1.264414      2.494122
  H       1.644250      1.906805      0.893454
  H       0.848109      0.443311      1.510165
  H      -0.663278      2.474382      1.722426
  H       0.560957      3.276366      2.710379
  H      -1.203658      2.335606      4.133597
  H       0.346220      1.489660      4.451534
  H      -2.062264     -1.653846      2.932256
  H      -4.351819     -0.369949      1.713729
  H      -4.759984     -1.603726      2.922789
  H      -5.093149     -3.894265      0.504365
  H      -5.860636     -2.457939      1.162425
  H      -6.229303     -2.298051     -1.198373
  H      -4.599852     -2.836318     -1.597941
  H      -4.863941     -0.358036     -1.955702
  H      -5.300806     -0.169187     -0.261321
  H      -3.021915      0.235555      0.024068
  H      -2.586086     -0.554197     -1.486440
  H      -2.514826     -2.716087     -0.547259
  H      -1.712513     -1.698314      0.642619
  H     -10.872003     -0.273026      9.597568
  H     -10.104922     -1.032510     11.008863
  H     -11.850934     -1.214966     10.741539
  H     -11.420612     -2.563704      8.665254
  H     -10.654405     -3.322088     10.068725
  H      -8.453306     -2.298868      9.430246
  H      -9.223235     -1.519086      8.028121
  H      -8.746723     -5.481851      6.633203
  H      -6.616797     -6.319400      5.870300
  H      -5.940539     -4.696922      6.065185
  H      -7.897996     -6.978312      3.941268
  H      -8.996081     -5.652434      4.278962
  H      -9.512476     -6.151372      2.066130
  H      -7.852517     -6.473691      1.581764
  H      -7.342497     -4.215392      1.238044
  H      -9.073870     -4.160958      0.889327
  H      -9.478761     -3.528965      3.322712
  H      -8.500835     -2.335187      2.470672
  H      -7.635794     -3.002729      4.781872
  H      -6.459676     -3.054840      3.464717
  H      -4.428298      4.416372      6.643896
  H      -2.683852      4.252339      6.929905
  H      -3.841531      3.664042      8.142371
  H      -4.666708      1.917414      6.499018
  H      -3.515627      2.499942      5.290998
  H      -2.775045      1.272017      8.013620
  H      -1.608293      1.888984      6.820015
  H      -4.076629     -2.552170      5.981642
  H      -0.234574     -2.698659      6.466658
  H      -0.672822     -3.120643      4.792968
  H      -3.070873     -3.433370      7.650655
  H      -2.778641     -5.146615      7.914475
  H      -1.031828     -2.778038      8.757722
  H      -1.804632     -3.984316      9.780149
  H       0.229144     -5.110030      9.770105
  H       0.858943     -4.069268      8.495328
  H      -0.907240     -6.533297      8.045395
  H       0.825369     -6.422640      7.729013
  H      -0.481918     -6.077290      5.623287
  H       0.502295     -4.693742      6.039332
  N      -4.728479     -2.557289      5.189442
  H      -5.653530     -2.709990      5.611270
  H      -4.742030     -1.586211      4.855403
  H      -2.494543     -1.671121      4.931161
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.466051680842
  N      -3.171119     -3.550993      2.064808
  C      -2.485943     -4.533034      1.208324
  C      -1.999252     -5.708869      2.031157
  N      -3.054842     -6.132126      2.974893
  C      -4.199142     -6.788006      2.302893
  C      -5.423009     -6.704762      3.194511
  N      -5.627502     -5.307594      3.596133
  Mo     -3.895811     -4.276716      3.829884
  N      -2.662419     -4.842057      5.338633
  C      -2.912368     -6.287030      5.426224
  C      -2.527091     -6.955728      4.102918
  H      -3.975478     -6.495936      5.645043
  H      -2.347240     -6.763940      6.247163
  H      -2.916595     -7.985083      4.033963
  H      -1.432946     -7.006149      4.009460
  H      -6.268451     -7.113400      2.616845
  H      -5.295121     -7.384516      4.064827
  H      -4.404861     -6.237951      1.373861
  H      -3.955307     -7.835804      2.043274
  H      -1.598457     -4.105141      0.708909
  H      -3.143761     -4.889901      0.385427
  H      -1.149424     -5.389960      2.650640
  H      -1.666845     -6.539264      1.376176
  C       1.244399      1.427454      1.802149
  C       0.155499      2.287499      2.441095
  C      -0.436272      1.678652      3.703138
  O      -1.017255      0.375313      3.454156
  C      -2.324208      0.375819      3.049967
  O      -2.996932      1.381209      2.854853
  N      -2.764281     -0.910863      2.939800
  C      -3.978631     -1.263028      2.225779
  C      -3.692733     -2.410771      1.247361
  C      -5.021912     -2.797342      0.530465
  C      -5.177168     -2.225317     -0.886114
  C      -4.693463     -0.776259     -0.954714
  C      -3.195983     -0.670591     -0.578114
  C      -2.690630     -1.911941      0.178234
  C     -10.866755     -1.165996     10.240043
  C     -10.618469     -2.431575      9.420197
  C      -9.278526     -2.377493      8.713337
  O      -9.131145     -3.600494      7.950819
  C      -7.972469     -3.701446      7.236908
  O      -7.088003     -2.845199      7.235741
  N      -7.943861     -4.865981      6.541606
  C      -6.818243     -5.249141      5.708613
  C      -6.968551     -5.012048      4.175846
  C      -8.109002     -5.931576      3.683029
  C      -8.473838     -5.807358      2.194481
  C      -8.338829     -4.361539      1.683079
  C      -8.498787     -3.376218      2.838096
  C      -7.364448     -3.540340      3.858425
  C      -3.657516      3.756287      7.065123
  C      -3.681192      2.392073      6.378361
  C      -2.620248      1.467143      6.943302
  O      -2.699346      0.221643      6.215283
  C      -1.799089     -0.740680      6.583570
  O      -0.991095     -0.617305      7.496686
  N      -1.977664     -1.839208      5.794955
  C      -1.073915     -2.968654      5.811709
  C      -1.647807     -4.325604      6.285678
  C      -2.279172     -4.191168      7.690232
  C      -1.295287     -3.844682      8.818214
  C      -0.006215     -4.703283      8.776715
  C      -0.110798     -5.834122      7.751350
  C      -0.387574     -5.265651      6.358274
  H       2.079261      1.261168      2.500283
  H       1.649245      1.906792      0.899814
  H       0.850046      0.443090      1.512331
  H      -0.659723      2.475091      1.725036
  H       0.563535      3.274650      2.716216
  H      -1.205770      2.333727      4.133420
  H       0.342259      1.485957      4.455530
  H      -2.063954     -1.654508      2.930354
  H      -4.352503     -0.370249      1.710794
  H      -4.761724     -1.603935      2.919654
  H      -5.093999     -3.894963      0.501979
  H      -5.861709     -2.458357      1.159449
  H      -6.229936     -2.298861     -1.201454
  H      -4.600358     -2.836500     -1.600777
  H      -4.865072     -0.358515     -1.957999
  H      -5.301954     -0.169941     -0.263370
  H      -3.023909      0.235389      0.022699
  H      -2.586777     -0.553380     -1.487928
  H      -2.515798     -2.715896     -0.549996
  H      -1.713561     -1.698687      0.640286
  H     -10.862919     -0.269990      9.601270
  H     -10.093189     -1.030052     11.010796
  H     -11.839956     -1.211396     10.747419
  H     -11.414770     -2.560395      8.669918
  H     -10.646466     -3.319146     10.072040
  H      -8.445953     -2.297086      9.429328
  H      -9.218006     -1.517260      8.028435
  H      -8.745274     -5.480930      6.634172
  H      -6.616203     -6.319967      5.870262
  H      -5.939250     -4.697515      6.063237
  H      -7.896742     -6.980616      3.941699
  H      -8.995274     -5.654723      4.278553
  H      -9.511214     -6.155954      2.066000
  H      -7.850691     -6.476607      1.581844
  H      -7.343612     -4.218137      1.236328
  H      -9.075257     -4.165249      0.888978
  H      -9.478795     -3.532262      3.322211
  H      -8.501724     -2.338327      2.469239
  H      -7.635218     -3.004953      4.780174
  H      -6.460014     -3.057049      3.461990
  H      -4.430821      4.417531      6.650778
  H      -2.685246      4.254572      6.930345
  H      -3.837857      3.665155      8.147082
  H      -4.668903      1.919778      6.503146
  H      -3.518247      2.501841      5.294601
  H      -2.777472      1.271361      8.015787
  H      -1.610324      1.891664      6.824150
  H      -4.076431     -2.550437      5.976968
  H      -0.237179     -2.697415      6.469522
  H      -0.671785     -3.118606      4.795121
  H      -3.074608     -3.430984      7.648407
  H      -2.784251     -5.144607      7.912783
  H      -1.037230     -2.777664      8.759451
  H      -1.812794     -3.983670      9.780089
  H       0.220711     -5.110747      9.773282
  H       0.852883     -4.069505      8.499745
  H      -0.912496     -6.533299      8.044961
  H       0.820792     -6.421804      7.732188
  H      -0.482856     -6.074727      5.624134
  H       0.500756     -4.691670      6.043604
  N      -4.728758     -2.557239      5.185287
  H      -5.653097     -2.710258      5.608653
  H      -4.743846     -1.586561      4.850118
  H      -2.494978     -1.668946      4.931154
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.466054315404
  N      -3.171438     -3.550888      2.062170
  C      -2.486742     -4.533203      1.205676
  C      -1.999288     -5.708742      2.028549
  N      -3.054212     -6.132319      2.972900
  C      -4.198481     -6.789041      2.301720
  C      -5.421863     -6.705874      3.193907
  N      -5.626456     -5.308791      3.595369
  Mo     -3.895131     -4.276701      3.827873
  N      -2.662397     -4.841457      5.337314
  C      -2.911863     -6.286632      5.424388
  C      -2.525559     -6.954842      4.101244
  H      -3.975049     -6.495765      5.642434
  H      -2.346822     -6.763402      6.245446
  H      -2.913707     -7.984773      4.032573
  H      -1.431343     -7.004016      4.007917
  H      -6.267605     -7.114692      2.616817
  H      -5.293446     -7.385618      4.064186
  H      -4.404800     -6.239230      1.372667
  H      -3.954038     -7.836752      2.042384
  H      -1.599555     -4.105714      0.705340
  H      -3.145077     -4.890432      0.383327
  H      -1.149297     -5.389188      2.647482
  H      -1.666828     -6.539056      1.373476
  C       1.247492      1.426948      1.804587
  C       0.158429      2.286864      2.443443
  C      -0.435516      1.676842      3.703889
  O      -1.016517      0.373990      3.452491
  C      -2.323401      0.375111      3.048251
  O      -2.995791      1.380888      2.853645
  N      -2.764090     -0.911265      2.937546
  C      -3.978469     -1.262683      2.223435
  C      -3.693212     -2.410660      1.244935
  C      -5.022715     -2.796922      0.528343
  C      -5.177585     -2.225385     -0.888367
  C      -4.693709     -0.776294     -0.957265
  C      -3.196275     -0.670563     -0.580715
  C      -2.691139     -1.911984      0.175693
  C     -10.856181     -1.164526     10.245881
  C     -10.610461     -2.429793      9.424764
  C      -9.271618     -2.376374      8.715748
  O      -9.126182     -3.599152      7.952545
  C      -7.968583     -3.700610      7.236968
  O      -7.083755     -2.844746      7.234567
  N      -7.941477     -4.865210      6.541644
  C      -6.816801     -5.249364      5.707898
  C      -6.967383     -5.013003      4.175103
  C      -8.107996     -5.932810      3.682967
  C      -8.473071     -5.808964      2.194483
  C      -8.339493     -4.362996      1.682882
  C      -8.498605     -3.377561      2.837859
  C      -7.363473     -3.541476      3.857204
  C      -3.663898      3.755345      7.067084
  C      -3.685252      2.392285      6.377901
  C      -2.623948      1.467756      6.942859
  O      -2.700243      0.223393      6.212635
  C      -1.801845     -0.739651      6.583272
  O      -0.996799     -0.617020      7.499128
  N      -1.977916     -1.837647      5.793505
  C      -1.074752     -2.967416      5.813315
  C      -1.649899     -4.324262      6.286321
  C      -2.284316     -4.189344      7.689506
  C      -1.302441     -3.844162      8.819677
  C      -0.014834     -4.705143      8.781628
  C      -0.117874     -5.834939      7.754945
  C      -0.389764     -5.264050      6.361801
  H       2.080899      1.258188      2.503853
  H       1.654397      1.907935      0.904053
  H       0.852513      0.443695      1.511881
  H      -0.655675      2.476180      1.726562
  H       0.566765      3.273268      2.720823
  H      -1.205443      2.331875      4.133466
  H       0.341568      1.483034      4.457492
  H      -2.064231     -1.655399      2.928063
  H      -4.351756     -0.369794      1.708211
  H      -4.762014     -1.603124      2.916980
  H      -5.095221     -3.894536      0.500728
  H      -5.862313     -2.457062      1.157112
  H      -6.230309     -2.298631     -1.203957
  H      -4.600837     -2.836584     -1.603067
  H      -4.865583     -0.358817     -1.960603
  H      -5.302120     -0.169987     -0.265835
  H      -3.024334      0.235482      0.020049
  H      -2.586748     -0.553424     -1.490324
  H      -2.516418     -2.715857     -0.552649
  H      -1.714085     -1.699142      0.637952
  H     -10.852839     -0.268081      9.607726
  H     -10.080983     -1.029743     11.015198
  H     -11.828422     -1.209540     10.755127
  H     -11.408126     -2.557471      8.675744
  H     -10.638095     -3.317717     10.076135
  H      -8.437950     -2.296928      9.430588
  H      -9.211498     -1.515872      8.031167
  H      -8.742946     -5.479839      6.635893
  H      -6.615384     -6.320254      5.870086
  H      -5.937081     -4.698276      6.061613
  H      -7.895423     -6.981738      3.941787
  H      -8.994160     -5.655916      4.278629
  H      -9.510097     -6.158515      2.065936
  H      -7.849104     -6.477530      1.581966
  H      -7.344850     -4.218938      1.234903
  H      -9.076796     -4.167005      0.889526
  H      -9.478118     -3.533885      3.322960
  H      -8.501977     -2.339678      2.469064
  H      -7.633396     -3.005939      4.779107
  H      -6.459467     -3.058340      3.459616
  H      -4.438533      4.415914      6.654182
  H      -2.692536      4.255553      6.932914
  H      -3.843776      3.661726      8.148914
  H      -4.672641      1.918726      6.500244
  H      -3.520817      2.504188      5.294561
  H      -2.782498      1.270351      8.014803
  H      -1.614466      1.893852      6.825488
  H      -4.074197     -2.547973      5.972159
  H      -0.240282     -2.695857      6.473916
  H      -0.669153     -3.117842      4.798201
  H      -3.078740     -3.428177      7.646026
  H      -2.790889     -5.142237      7.910976
  H      -1.042040     -2.777707      8.760882
  H      -1.822835     -3.981547      9.780206
  H       0.208217     -5.113580      9.778661
  H       0.846197     -4.072735      8.507574
  H      -0.921012     -6.533910      8.045082
  H       0.813366     -6.423233      7.737524
  H      -0.482152     -6.071451      5.625479
  H       0.499750     -4.689251      6.052008
  N      -4.728057     -2.557173      5.181714
  H      -5.651343     -2.710753      5.607265
  H      -4.745427     -1.587012      4.845138
  H      -2.493482     -1.667801      4.928626
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.466056431068
  N      -3.173130     -3.550192      2.060374
  C      -2.488755     -4.532394      1.203449
  C      -1.999747     -5.707548      2.025978
  N      -3.053507     -6.132138      2.971189
  C      -4.197607     -6.790101      2.301025
  C      -5.420295     -6.707535      3.194126
  N      -5.625500     -5.310570      3.595334
  Mo     -3.894867     -4.276855      3.826759
  N      -2.662448     -4.841127      5.336541
  C      -2.910781     -6.286593      5.422657
  C      -2.523262     -6.953719      4.099465
  H      -3.973883     -6.496626      5.640160
  H      -2.345501     -6.763318      6.243575
  H      -2.909527     -7.984398      4.030886
  H      -1.428978     -7.000882      4.006039
  H      -6.266182     -7.117189      2.617871
  H      -5.290839     -7.387009      4.064475
  H      -4.404982     -6.240563      1.372027
  H      -3.952345     -7.837651      2.041863
  H      -1.602246     -4.104729      0.702071
  H      -3.147799     -4.890068      0.381850
  H      -1.149496     -5.387198      2.644142
  H      -1.667154     -6.537465      1.370450
  C       1.248552      1.424460      1.807970
  C       0.159435      2.284703      2.446291
  C      -0.436104      1.674568      3.705915
  O      -1.017715      0.372219      3.453309
  C      -2.324538      0.374309      3.049047
  O      -2.996296      1.380669      2.854767
  N      -2.766176     -0.911624      2.937593
  C      -3.980196     -1.261827      2.222442
  C      -3.695069     -2.409692      1.243613
  C      -5.024583     -2.795654      0.526857
  C      -5.178139     -2.225362     -0.890390
  C      -4.694594     -0.776049     -0.959658
  C      -3.197490     -0.669630     -0.582196
  C      -2.692597     -1.910738      0.174852
  C     -10.851260     -1.164135     10.248353
  C     -10.606687     -2.429426      9.426922
  C      -9.269071     -2.375649      8.715627
  O      -9.124270     -3.598547      7.952517
  C      -7.967097     -3.700302      7.236274
  O      -7.082240     -2.844516      7.233033
  N      -7.940655     -4.865114      6.541199
  C      -6.816301     -5.250166      5.707496
  C      -6.966683     -5.014899      4.174527
  C      -8.106988     -5.935306      3.682784
  C      -8.471892     -5.812135      2.194215
  C      -8.340072     -4.366052      1.682376
  C      -8.499341     -3.380670      2.837336
  C      -7.363320     -3.543618      3.855751
  C      -3.659610      3.759285      7.066448
  C      -3.683210      2.395744      6.378137
  C      -2.622669      1.470417      6.943220
  O      -2.700244      0.225734      6.213661
  C      -1.802816     -0.737963      6.584919
  O      -0.997892     -0.615882      7.500976
  N      -1.978887     -1.836167      5.795312
  C      -1.076183     -2.966162      5.815565
  C      -1.651563     -4.323540      6.287009
  C      -2.287923     -4.189760      7.689452
  C      -1.307688     -3.845138      8.821264
  C      -0.019529     -4.705252      8.784163
  C      -0.120340     -5.834414      7.756596
  C      -0.390973     -5.262488      6.363523
  H       2.080835      1.254113      2.508190
  H       1.657055      1.906091      0.908507
  H       0.853020      0.441919      1.513641
  H      -0.653684      2.474995      1.728554
  H       0.568054      3.270674      2.724877
  H      -1.206006      2.329936      4.135008
  H       0.340292      1.480107      4.460072
  H      -2.066923     -1.656385      2.927810
  H      -4.352277     -0.368616      1.706887
  H      -4.764967     -1.601548      2.914945
  H      -5.097834     -3.893260      0.500649
  H      -5.864372     -2.454371      1.154610
  H      -6.230572     -2.298773     -1.206936
  H      -4.600629     -2.836691     -1.604340
  H      -4.866248     -0.359065     -1.963228
  H      -5.303803     -0.169877     -0.268786
  H      -3.026186      0.236706      0.018315
  H      -2.587284     -0.552683     -1.491371
  H      -2.517231     -2.714568     -0.553377
  H      -1.715999     -1.697823      0.638016
  H     -10.849555     -0.267729      9.610140
  H     -10.074573     -1.028987     11.016099
  H     -11.822464     -1.209487     10.759545
  H     -11.405685     -2.557436      8.679389
  H     -10.632812     -3.317265     10.078475
  H      -8.434321     -2.295584      9.429130
  H      -9.210493     -1.515367      8.030628
  H      -8.741779     -5.479922      6.637169
  H      -6.615268     -6.321000      5.870625
  H      -5.936166     -4.699240      6.060518
  H      -7.893990     -6.984051      3.941979
  H      -8.993308     -5.658606      4.278305
  H      -9.508361     -6.163159      2.065284
  H      -7.846711     -6.479895      1.582074
  H      -7.345861     -4.220967      1.233735
  H      -9.077947     -4.170721      0.889389
  H      -9.478306     -3.537955      3.323263
  H      -8.503869     -2.342797      2.468545
  H      -7.632513     -3.007470      4.777502
  H      -6.459842     -3.060652      3.456744
  H      -4.433937      4.420519      6.654048
  H      -2.687742      4.258123      6.931069
  H      -3.838752      3.666376      8.148479
  H      -4.671143      1.923563      6.501169
  H      -3.519144      2.507040      5.294669
  H      -2.780955      1.274066      8.015369
  H      -1.612886      1.895536      6.824883
  H      -4.075247     -2.545811      5.969578
  H      -0.243164     -2.694926      6.478113
  H      -0.668731     -3.115888      4.801115
  H      -3.082634     -3.428934      7.645434
  H      -2.794405     -5.143036      7.909509
  H      -1.047526     -2.778537      8.763889
  H      -1.829553     -3.983725      9.780800
  H       0.202192     -5.114104      9.781358
  H       0.841688     -4.072328      8.511979
  H      -0.922893     -6.534671      8.045222
  H       0.811669     -6.421507      7.739560
  H      -0.481707     -6.069126      5.626173
  H       0.498618     -4.686715      6.055793
  N      -4.728551     -2.557179      5.178749
  H      -5.651768     -2.711140      5.604369
  H      -4.747237     -1.587402      4.841065
  H      -2.495230     -1.666665      4.930918
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.466058681933
  N      -3.173214     -3.549934      2.058309
  C      -2.489041     -4.532273      1.201239
  C      -1.999483     -5.707233      2.023695
  N      -3.052766     -6.132037      2.969341
  C      -4.196947     -6.790261      2.299600
  C      -5.419476     -6.707806      3.192970
  N      -5.624305     -5.311027      3.594841
  Mo     -3.893937     -4.276855      3.825295
  N      -2.661971     -4.840984      5.335220
  C      -2.909740     -6.286614      5.420843
  C      -2.521842     -6.953288      4.097587
  H      -3.972746     -6.497208      5.638285
  H      -2.344221     -6.763453      6.241518
  H      -2.907487     -7.984225      4.029216
  H      -1.427541     -6.999721      4.004016
  H      -6.265454     -7.117201      2.616629
  H      -5.290160     -7.387713      4.062996
  H      -4.404645     -6.240714      1.370672
  H      -3.951652     -7.837797      2.040425
  H      -1.602858     -4.104517      0.699412
  H      -3.148516     -4.890142      0.380060
  H      -1.149001     -5.386724      2.641454
  H      -1.667034     -6.537060      1.367958
  C       1.249770      1.426475      1.808509
  C       0.160551      2.285723      2.447964
  C      -0.435312      1.673607      3.706442
  O      -1.016627      0.371461      3.452106
  C      -2.323277      0.373969      3.047452
  O      -2.994690      1.380558      2.852898
  N      -2.765373     -0.911725      2.935479
  C      -3.979515     -1.261148      2.220185
  C      -3.695063     -2.409343      1.241486
  C      -5.024796     -2.794960      0.525074
  C      -5.178288     -2.224735     -0.892179
  C      -4.694448     -0.775434     -0.961434
  C      -3.197264     -0.669411     -0.584438
  C      -2.692664     -1.910687      0.172504
  C     -10.841283     -1.162277     10.254074
  C     -10.598475     -2.427533      9.432075
  C      -9.262385     -2.373681      8.717933
  O      -9.119107     -3.596543      7.954465
  C      -7.962875     -3.698749      7.236765
  O      -7.077918     -2.843096      7.232068
  N      -7.937680     -4.863717      6.541885
  C      -6.814168     -5.249881      5.707547
  C      -6.965265     -5.015133      4.174561
  C      -8.105813     -5.935638      3.683652
  C      -8.471311     -5.812870      2.195194
  C      -8.338884     -4.367124      1.682617
  C      -8.497878     -3.381171      2.837138
  C      -7.361825     -3.543845      3.855576
  C      -3.668818      3.756389      7.065853
  C      -3.688601      2.393720      6.375594
  C      -2.626719      1.469957      6.940664
  O      -2.701569      0.225695      6.210161
  C      -1.805293     -0.738067      6.584176
  O      -1.003951     -0.616370      7.503433
  N      -1.978157     -1.835578      5.793380
  C      -1.076003     -2.965984      5.817348
  C      -1.653169     -4.323061      6.287656
  C      -2.292689     -4.188643      7.688595
  C      -1.314600     -3.845553      8.822638
  C      -0.029172     -4.710015      8.790171
  C      -0.128866     -5.837465      7.760613
  C      -0.392895     -5.262224      6.367698
  H       2.081544      1.254312      2.508904
  H       1.658947      1.909785      0.910264
  H       0.854144      0.444638      1.511973
  H      -0.652041      2.477595      1.730067
  H       0.569265      3.271059      2.728739
  H      -1.205420      2.328109      4.136440
  H       0.341299      1.478514      4.460223
  H      -2.066742     -1.657109      2.925845
  H      -4.351072     -0.367893      1.704300
  H      -4.764846     -1.600153      2.912373
  H      -5.098364     -3.892564      0.498998
  H      -5.864505     -2.453448      1.152825
  H      -6.230762     -2.297665     -1.208698
  H      -4.600947     -2.836127     -1.606195
  H      -4.866522     -0.358286     -1.964867
  H      -5.303500     -0.169342     -0.270339
  H      -3.025389      0.236944      0.015903
  H      -2.587313     -0.552788     -1.493827
  H      -2.517822     -2.714484     -0.555878
  H      -1.715965     -1.698273      0.635664
  H     -10.841098     -0.265834      9.615909
  H     -10.062925     -1.027078     11.020115
  H     -11.811358     -1.207690     10.767410
  H     -11.399165     -2.555536      8.686365
  H     -10.623042     -3.315403     10.083655
  H      -8.426183     -2.293515      9.429708
  H      -9.205345     -1.513463      8.032720
  H      -8.738328     -5.478755      6.640320
  H      -6.613989     -6.320811      5.871132
  H      -5.933202     -4.699718      6.059745
  H      -7.892564     -6.984282      3.943036
  H      -8.991798     -5.658875      4.279646
  H      -9.507991     -6.163417      2.066662
  H      -7.846700     -6.481308      1.583185
  H      -7.344643     -4.222618      1.233857
  H      -9.076688     -4.171828      0.889549
  H      -9.476866     -3.537947      3.323156
  H      -8.502132     -2.343486      2.467773
  H      -7.631021     -3.007365      4.777105
  H      -6.458308     -3.061059      3.456430
  H      -4.443523      4.416861      6.652932
  H      -2.697548      4.257123      6.933383
  H      -3.850345      3.661511      8.147333
  H      -4.675575      1.919135      6.496971
  H      -3.523721      2.507015      5.292473
  H      -2.785269      1.272698      8.012602
  H      -1.617653      1.897045      6.823111
  H      -4.071727     -2.542417      5.965589
  H      -0.245704     -2.694421      6.483189
  H      -0.664843     -3.116135      4.804458
  H      -3.086428     -3.426870      7.643060
  H      -2.800882     -5.141368      7.907152
  H      -1.050780     -2.779887      8.764431
  H      -1.839724     -3.981064      9.780819
  H       0.186478     -5.120931      9.787891
  H       0.835648     -4.079857      8.523066
  H      -0.933927     -6.536441      8.045271
  H       0.801947     -6.426520      7.745924
  H      -0.479945     -6.066650      5.627450
  H       0.498296     -4.685678      6.066126
  N      -4.726909     -2.556833      5.176124
  H      -5.648911     -2.711592      5.604163
  H      -4.748303     -1.587635      4.836903
  H      -2.492252     -1.666550      4.927493
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661788-6qHt/orca E -6508.466059608160
  N      -3.173477     -3.549378      2.057355
  C      -2.489178     -4.531671      1.200229
  C      -1.999130     -5.706451      2.022600
  N      -3.052071     -6.131586      2.968457
  C      -4.196165     -6.790134      2.298888
  C      -5.418717     -6.707918      3.192311
  N      -5.623643     -5.311161      3.594218
  Mo     -3.893596     -4.276710      3.824618
  N      -2.661972     -4.840841      5.334638
  C      -2.909437     -6.286570      5.419836
  C      -2.520731     -6.952750      4.096594
  H      -3.972455     -6.497654      5.636828
  H      -2.344233     -6.763641      6.240571
  H      -2.905538     -7.983975      4.027963
  H      -1.426365     -6.998095      4.003304
  H      -6.264571     -7.117545      2.615941
  H      -5.289322     -7.387755      4.062366
  H      -4.404085     -6.240770      1.369904
  H      -3.950792     -7.837678      2.039805
  H      -1.603210     -4.103640      0.698305
  H      -3.148760     -4.889731      0.379223
  H      -1.148565     -5.385827      2.640188
  H      -1.666620     -6.536150      1.366712
  C       1.249078      1.427760      1.808680
  C       0.159756      2.286450      2.448687
  C      -0.435614      1.673500      3.706994
  O      -1.016825      0.371356      3.452337
  C      -2.323345      0.374076      3.047301
  O      -2.994673      1.380734      2.852857
  N      -2.765509     -0.911571      2.934764
  C      -3.979524     -1.260457      2.218927
  C      -3.695169     -2.408793      1.240407
  C      -5.024921     -2.794328      0.524062
  C      -5.178104     -2.224795     -0.893527
  C      -4.694394     -0.775465     -0.963134
  C      -3.197282     -0.669239     -0.585901
  C      -2.692721     -1.910298      0.171344
  C     -10.836198     -1.162762     10.257677
  C     -10.593842     -2.428178      9.435799
  C      -9.259323     -2.373338      8.718831
  O      -9.116627     -3.596228      7.955263
  C      -7.960848     -3.698501      7.236826
  O      -7.075808     -2.842941      7.231663
  N      -7.936328     -4.863273      6.541623
  C      -6.813040     -5.249915      5.707183
  C      -6.964611     -5.015457      4.174186
  C      -8.105018     -5.936215      3.683646
  C      -8.471233     -5.813566      2.195333
  C      -8.338712     -4.367961      1.682507
  C      -8.497806     -3.381940      2.836976
  C      -7.361404     -3.544178      3.855125
  C      -3.669327      3.757199      7.063182
  C      -3.688317      2.394390      6.373158
  C      -2.627275      1.470571      6.939654
  O      -2.701843      0.225992      6.209668
  C      -1.806065     -0.737833      6.584940
  O      -1.006131     -0.616461      7.505450
  N      -1.977779     -1.835165      5.793623
  C      -1.076190     -2.966035      5.819165
  C      -1.654484     -4.322994      6.288437
  C      -2.295899     -4.188726      7.688526
  C      -1.319317     -3.846839      8.824162
  C      -0.035158     -4.713332      8.794247
  C      -0.133592     -5.839366      7.762989
  C      -0.394285     -5.262203      6.370301
  H       2.081155      1.255718      2.508757
  H       1.657795      1.911270      0.910343
  H       0.853728      0.445799      1.512167
  H      -0.652898      2.478513      1.730928
  H       0.568343      3.271728      2.729860
  H      -1.205678      2.327468      4.137861
  H       0.341624      1.478285      4.460098
  H      -2.067101     -1.657164      2.924914
  H      -4.350473     -0.367084      1.702798
  H      -4.765492     -1.598817      2.910706
  H      -5.098939     -3.891922      0.498496
  H      -5.864712     -2.452181      1.151387
  H      -6.230502     -2.297890     -1.210240
  H      -4.600497     -2.836535     -1.607016
  H      -4.866325     -0.358568     -1.966705
  H      -5.303745     -0.169240     -0.272408
  H      -3.025389      0.237258      0.014217
  H      -2.587372     -0.552822     -1.495347
  H      -2.517915     -2.714238     -0.556875
  H      -1.716052     -1.697736      0.634495
  H     -10.838449     -0.266660      9.619031
  H     -10.056329     -1.026276     11.021945
  H     -11.805106     -1.208919     10.773155
  H     -11.396046     -2.557329      8.691924
  H     -10.616084     -3.315772     10.087848
  H      -8.421661     -2.292174      9.428741
  H      -9.204563     -1.513289      8.033194
  H      -8.736589     -5.478629      6.641220
  H      -6.613040     -6.320834      5.871013
  H      -5.931825     -4.699825      6.058884
  H      -7.891397     -6.984820      3.942935
  H      -8.990781     -5.659797      4.280142
  H      -9.508033     -6.163993      2.067373
  H      -7.847180     -6.482316      1.583076
  H      -7.344464     -4.223572      1.233819
  H      -9.076531     -4.172826      0.889406
  H      -9.476681     -3.538763      3.323149
  H      -8.502372     -2.344326      2.467344
  H      -7.630390     -3.007322      4.776493
  H      -6.457980     -3.061467      3.455668
  H      -4.442599      4.418114      6.648269
  H      -2.697405      4.257272      6.933099
  H      -3.853743      3.662719      8.144212
  H      -4.675446      1.919877      6.493624
  H      -3.522193      2.507532      5.290225
  H      -2.786830      1.273719      8.011527
  H      -1.617938      1.897293      6.822984
  H      -4.071074     -2.539799      5.963955
  H      -0.247277     -2.695004      6.486904
  H      -0.663153     -3.116111      4.807041
  H      -3.089232     -3.426562      7.642345
  H      -2.805062     -5.141261      7.905699
  H      -1.053927     -2.781544      8.766238
  H      -1.846207     -3.981383      9.781505
  H       0.176740     -5.125997      9.792076
  H       0.831688     -4.084367      8.530947
  H      -0.939742     -6.537967      8.045467
  H       0.796718     -6.429238      7.749577
  H      -0.479274     -6.065405      5.628451
  H       0.497584     -4.685080      6.071847
  N      -4.726442     -2.556260      5.174683
  H      -5.648073     -2.711549      5.603348
  H      -4.749094     -1.587472      4.834370
  H      -2.491091     -1.666023      4.927285
