111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.890731781471
  N      -3.691690     -3.278001      2.098330
  C      -3.755348     -4.170151      0.981116
  C      -2.981395     -5.465076      1.293388
  N      -3.546791     -6.045993      2.503025
  C      -4.779566     -6.760969      2.203473
  C      -5.643094     -6.768772      3.452688
  N      -5.756652     -5.422603      3.973503
  Mo     -4.032073     -4.379169      3.852652
  N      -2.711524     -5.394092      5.034852
  C      -1.801453     -6.132442      4.199451
  C      -2.597859     -6.931152      3.170054
  H      -1.177277     -6.840052      4.757870
  H      -1.102176     -5.459120      3.668166
  H      -3.156499     -7.696502      3.713365
  H      -1.938397     -7.430055      2.444144
  H      -6.611109     -7.211036      3.183288
  H      -5.189662     -7.439066      4.207664
  H      -5.319548     -6.220478      1.425566
  H      -4.573262     -7.780767      1.842424
  H      -3.383612     -3.753024      0.037280
  H      -4.807512     -4.422185      0.811668
  H      -1.937796     -5.206683      1.492246
  H      -3.013627     -6.177394      0.452906
  C       1.508646     -0.043018      1.689624
  C       0.315954     -0.975435      1.892568
  C      -0.627518     -1.120211      0.687147
  C      -1.226814      0.241112      0.312930
  C       0.166899     -1.623309     -0.531344
  C      -1.728603     -2.195381      0.914662
  C      -2.615105     -2.282403      2.187088
  C      -1.785215     -2.704920      3.421209
  C      -3.306661     -0.923378      2.422145
  C      -7.474521     -2.670239      0.859783
  C      -7.350718     -3.858497      1.808582
  C      -8.591722     -4.155456      2.664798
  C      -9.144207     -2.881886      3.316158
  C      -9.710911     -4.720236      1.770468
  C      -8.280764     -5.264476      3.699742
  C      -7.032671     -5.217584      4.645157
  C      -7.269966     -6.324958      5.708798
  C      -7.038952     -3.896560      5.410462
  C      -0.442901     -2.767588      9.992524
  C      -1.126527     -3.353070      8.757737
  C      -0.482649     -4.625685      8.171553
  C      -0.645603     -5.798385      9.139869
  C       1.022476     -4.386337      7.964214
  C      -1.046376     -4.939002      6.760186
  C      -2.469215     -5.507832      6.464582
  C      -3.572631     -4.717422      7.166352
  C      -2.618777     -6.987352      6.892878
  H       1.185447      0.963705      1.439197
  H       2.084549      0.008497      2.612339
  H       2.168513     -0.404126      0.905524
  H       0.700237     -1.963155      2.156727
  H      -0.258001     -0.602291      2.740310
  H      -2.033288      0.118809     -0.407051
  H      -1.614707      0.763535      1.180927
  H      -0.468445      0.870690     -0.147111
  H       0.712884     -2.534048     -0.290514
  H       0.879329     -0.876331     -0.870880
  H      -0.507799     -1.839511     -1.357786
  H      -2.407270     -2.079684      0.065246
  H      -1.237910     -3.167300      0.807485
  H      -1.481302     -1.865564      4.046528
  H      -0.889556     -3.246148      3.122610
  H      -2.427211     -3.387882      4.012156
  H      -4.173251     -1.071997      3.060427
  H      -2.640726     -0.196861      2.880949
  H      -3.667886     -0.527941      1.476615
  H      -6.556560     -2.572021      0.283457
  H      -8.298767     -2.798372      0.160907
  H      -7.624251     -1.743330      1.406349
  H      -6.487929     -3.697078      2.464569
  H      -7.143018     -4.753747      1.215565
  H      -9.666793     -2.282270      2.573831
  H      -9.857498     -3.134483      4.097908
  H      -8.358295     -2.272144      3.746384
  H     -10.582229     -4.976085      2.371033
  H      -9.381203     -5.618028      1.250005
  H     -10.019641     -3.991185      1.025212
  H      -8.229191     -6.200632      3.140060
  H      -9.154466     -5.347495      4.352073
  H      -6.363539     -6.461790      6.295692
  H      -7.533779     -7.277531      5.255962
  H      -8.076601     -6.036105      6.379094
  H      -8.041356     -3.684015      5.771060
  H      -6.377622     -3.968359      6.268970
  H      -6.712543     -3.101033      4.754247
  H      -0.349943     -3.509558     10.781301
  H       0.545117     -2.379684      9.759575
  H      -1.041752     -1.943554     10.377165
  H      -1.143290     -2.583564      7.981408
  H      -2.156672     -3.576813      9.029316
  H      -0.323344     -6.725674      8.672861
  H      -1.678808     -5.906269      9.456922
  H      -0.036139     -5.643006     10.027754
  H       1.486307     -5.258458      7.506601
  H       1.524280     -4.205021      8.910594
  H       1.189798     -3.531148      7.311942
  H      -0.343715     -5.640481      6.303954
  H      -0.978858     -4.012426      6.179085
  H      -3.679883     -5.019361      8.204741
  H      -3.355285     -3.655890      7.124629
  H      -4.499249     -4.925247      6.631994
  H      -3.497404     -7.397120      6.395494
  H      -1.755631     -7.587244      6.614367
  H      -2.760375     -7.081159      7.964312
  N      -5.164401     -2.682503      4.465886
  H      -5.572153     -2.794917      5.392958
  H      -5.942366     -2.480525      3.839519
  H      -4.607249     -1.830232      4.505593
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.938043264786
  N      -3.647083     -3.205529      2.114594
  C      -3.749280     -4.108870      1.000831
  C      -3.007348     -5.426508      1.312786
  N      -3.579879     -5.989402      2.534595
  C      -4.826060     -6.673905      2.243971
  C      -5.676983     -6.658293      3.489061
  N      -5.785817     -5.311400      4.021990
  Mo     -4.000445     -4.289992      3.878338
  N      -2.706272     -5.345290      5.054519
  C      -1.824304     -6.124062      4.220025
  C      -2.652040     -6.903500      3.203933
  H      -1.219667     -6.849079      4.781334
  H      -1.105196     -5.478565      3.679016
  H      -3.233924     -7.647537      3.755280
  H      -2.012029     -7.429553      2.477715
  H      -6.652064     -7.085971      3.215894
  H      -5.233616     -7.336891      4.243846
  H      -5.359059     -6.126704      1.463710
  H      -4.641418     -7.700640      1.887646
  H      -3.375458     -3.707238      0.049840
  H      -4.811123     -4.333843      0.842358
  H      -1.953804     -5.195579      1.499937
  H      -3.067600     -6.143962      0.475965
  C       1.642196     -0.119330      1.613695
  C       0.424783     -1.016497      1.839327
  C      -0.538669     -1.144497      0.646001
  C      -1.104266      0.231784      0.267340
  C       0.225692     -1.680705     -0.578849
  C      -1.667456     -2.186788      0.897003
  C      -2.539082     -2.237131      2.181659
  C      -1.706862     -2.672109      3.410491
  C      -3.188122     -0.854537      2.411316
  C      -7.648258     -2.483641      1.029428
  C      -7.437658     -3.727042      1.890984
  C      -8.685812     -4.250896      2.622770
  C      -9.443541     -3.115889      3.326464
  C      -9.658211     -4.871079      1.601172
  C      -8.304691     -5.400259      3.592478
  C      -7.141014     -5.283333      4.636679
  C      -7.281243     -6.491181      5.604646
  C      -7.422616     -4.064796      5.499184
  C      -0.326622     -2.743663      9.981725
  C      -1.035664     -3.319203      8.754699
  C      -0.437953     -4.620731      8.179605
  C      -0.637384     -5.777659      9.162765
  C       1.074686     -4.435598      7.963556
  C      -1.018666     -4.929853      6.772846
  C      -2.462227     -5.452127      6.489120
  C      -3.535764     -4.614267      7.186917
  C      -2.660951     -6.921578      6.935193
  H       1.345025      0.897012      1.357945
  H       2.232945     -0.075948      2.530216
  H       2.283742     -0.505670      0.822708
  H       0.784207     -2.014731      2.107908
  H      -0.128978     -0.619868      2.692770
  H      -1.925119      0.126776     -0.443083
  H      -1.467291      0.774207      1.137325
  H      -0.332770      0.837524     -0.208659
  H       0.749768     -2.607041     -0.336739
  H       0.956658     -0.955864     -0.935193
  H      -0.467105     -1.884949     -1.396816
  H      -2.354718     -2.059429      0.053688
  H      -1.205191     -3.174922      0.791825
  H      -1.371306     -1.836324      4.027677
  H      -0.828919     -3.242776      3.106058
  H      -2.359033     -3.335698      4.015646
  H      -4.051809     -0.967950      3.061872
  H      -2.494401     -0.140311      2.855116
  H      -3.550839     -0.457869      1.463539
  H      -6.710705     -2.221293      0.536347
  H      -8.400248     -2.649955      0.256953
  H      -7.955009     -1.630865      1.633687
  H      -6.650230     -3.517860      2.623138
  H      -7.073625     -4.536248      1.248166
  H      -9.989482     -2.521445      2.593161
  H     -10.171130     -3.523167      4.029415
  H      -8.774678     -2.450170      3.865544
  H     -10.530088     -5.285828      2.110111
  H      -9.177746     -5.674111      1.039464
  H     -10.008855     -4.122594      0.890489
  H      -8.093110     -6.273111      2.967524
  H      -9.205472     -5.646959      4.165340
  H      -6.398942     -6.547056      6.243953
  H      -7.380227     -7.436007      5.070471
  H      -8.161052     -6.367492      6.236833
  H      -8.474745     -4.054206      5.780648
  H      -6.827538     -4.110015      6.410783
  H      -7.199405     -3.177328      4.948961
  H      -0.255450     -3.480990     10.780966
  H       0.675813     -2.391843      9.741151
  H      -0.895513     -1.893229     10.361176
  H      -1.029487     -2.557089      7.967936
  H      -2.074110     -3.504643      9.032382
  H      -0.348710     -6.723388      8.704491
  H      -1.674866     -5.847354      9.486228
  H      -0.017940     -5.633674     10.048875
  H       1.507013     -5.330341      7.512707
  H       1.588443     -4.260716      8.907931
  H       1.269665     -3.591898      7.299432
  H      -0.341203     -5.661509      6.320793
  H      -0.921465     -4.011280      6.180137
  H      -3.649173     -4.900526      8.231830
  H      -3.283428     -3.558056      7.132320
  H      -4.474427     -4.794987      6.659386
  H      -3.557254     -7.307877      6.445431
  H      -1.818266     -7.555650      6.659538
  H      -2.801013     -6.998766      8.010919
  N      -5.025628     -2.534319      4.528863
  H      -5.412613     -2.626010      5.463971
  H      -5.804380     -2.286257      3.918911
  H      -4.418406     -1.712586      4.557473
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.957123173177
  N      -3.639227     -3.216713      2.109473
  C      -3.718465     -4.117487      0.976508
  C      -2.951200     -5.421951      1.268922
  N      -3.524803     -6.012727      2.490575
  C      -4.776089     -6.711301      2.183650
  C      -5.628886     -6.721647      3.426490
  N      -5.773399     -5.366251      3.990816
  Mo     -3.988463     -4.325440      3.866291
  N      -2.688013     -5.382428      5.025234
  C      -1.774099     -6.150107      4.192024
  C      -2.579533     -6.931955      3.163387
  H      -1.162733     -6.873477      4.759193
  H      -1.053541     -5.491830      3.663543
  H      -3.159910     -7.691408      3.702969
  H      -1.928042     -7.446035      2.432819
  H      -6.588742     -7.172126      3.140666
  H      -5.173930     -7.408378      4.170104
  H      -5.314782     -6.160908      1.402503
  H      -4.574606     -7.733869      1.813586
  H      -3.347628     -3.694085      0.030198
  H      -4.778602     -4.364573      0.803451
  H      -1.898303     -5.176459      1.464194
  H      -2.996229     -6.134391      0.420509
  C       1.660960     -0.124304      1.569891
  C       0.438819     -1.019171      1.807503
  C      -0.537184     -1.151698      0.619246
  C      -1.103369      0.228630      0.237094
  C       0.216267     -1.699179     -0.610928
  C      -1.668330     -2.192395      0.886724
  C      -2.528667     -2.229758      2.179176
  C      -1.679743     -2.661958      3.409059
  C      -3.169131     -0.834831      2.394616
  C      -7.659855     -2.457245      1.039763
  C      -7.469646     -3.715827      1.891602
  C      -8.710802     -4.214006      2.663211
  C      -9.416821     -3.057788      3.397891
  C      -9.731094     -4.801562      1.665993
  C      -8.332092     -5.387257      3.617982
  C      -7.135090     -5.319204      4.641050
  C      -7.294854     -6.528965      5.609498
  C      -7.366392     -4.101352      5.537579
  C      -0.445088     -2.707902      9.998282
  C      -1.120341     -3.305606      8.757594
  C      -0.485079     -4.600446      8.196877
  C      -0.676516     -5.759092      9.187346
  C       1.029417     -4.384278      8.002148
  C      -1.039572     -4.927762      6.779537
  C      -2.470483     -5.476493      6.475954
  C      -3.574629     -4.643317      7.146694
  C      -2.649514     -6.947973      6.931781
  H       1.366755      0.900003      1.309107
  H       2.264723     -0.075655      2.485733
  H       2.302002     -0.515629      0.770465
  H       0.795796     -2.023529      2.082094
  H      -0.112106     -0.618422      2.669235
  H      -1.934967      0.122846     -0.472365
  H      -1.464123      0.781677      1.111201
  H      -0.329685      0.836421     -0.249347
  H       0.741459     -2.633423     -0.367210
  H       0.953139     -0.975987     -0.981762
  H      -0.488398     -1.906979     -1.427989
  H      -2.364655     -2.073109      0.042429
  H      -1.206944     -3.187396      0.783550
  H      -1.343516     -1.824678      4.033699
  H      -0.797288     -3.235495      3.100406
  H      -2.315533     -3.338356      4.027576
  H      -4.031172     -0.920715      3.055643
  H      -2.463727     -0.108567      2.820739
  H      -3.544441     -0.449479      1.438326
  H      -6.719128     -2.217071      0.523595
  H      -8.439373     -2.589351      0.277643
  H      -7.926935     -1.591357      1.658641
  H      -6.654845     -3.540294      2.601393
  H      -7.139749     -4.536233      1.235737
  H      -9.970168     -2.436397      2.681734
  H     -10.140470     -3.449783      4.125031
  H      -8.712549     -2.407716      3.927508
  H     -10.605510     -5.198857      2.200332
  H      -9.285975     -5.619791      1.083007
  H     -10.085492     -4.034963      0.964410
  H      -8.169865     -6.262344      2.974344
  H      -9.229963     -5.616348      4.214727
  H      -6.398158     -6.612636      6.237906
  H      -7.436429     -7.477638      5.080651
  H      -8.165045     -6.375708      6.261610
  H      -8.413287     -4.079339      5.858677
  H      -6.737364     -4.166588      6.436862
  H      -7.158757     -3.184480      5.002138
  H      -0.371741     -3.442811     10.810481
  H       0.561978     -2.334797      9.776582
  H      -1.038853     -1.861447     10.368212
  H      -1.118802     -2.545236      7.960406
  H      -2.166966     -3.511568      9.014182
  H      -0.358293     -6.709251      8.739424
  H      -1.724514     -5.853311      9.497567
  H      -0.072031     -5.596602     10.089645
  H       1.489538     -5.278382      7.559868
  H       1.530977     -4.190650      8.958455
  H       1.220216     -3.535117      7.330654
  H      -0.337487     -5.652269      6.338827
  H      -0.948978     -4.006870      6.180021
  H      -3.697751     -4.913554      8.202406
  H      -3.349156     -3.573341      7.077340
  H      -4.513613     -4.848116      6.612913
  H      -3.537275     -7.359309      6.431750
  H      -1.786002     -7.573222      6.671311
  H      -2.801871     -7.020636      8.013908
  N      -4.975901     -2.551931      4.630526
  H      -5.348584     -2.678685      5.573842
  H      -5.761889     -2.266445      4.039994
  H      -4.358869     -1.734250      4.686983
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.967732617810
  N      -3.646960     -3.226076      2.127596
  C      -3.724594     -4.124525      0.979438
  C      -2.951805     -5.428434      1.248575
  N      -3.522344     -6.036974      2.473412
  C      -4.793446     -6.730129      2.163292
  C      -5.645151     -6.749462      3.407328
  N      -5.781796     -5.390159      3.985110
  Mo     -3.993942     -4.352426      3.873626
  N      -2.690927     -5.418032      5.004606
  C      -1.765229     -6.190337      4.174009
  C      -2.569751     -6.969135      3.143416
  H      -1.155337     -6.914243      4.747489
  H      -1.039765     -5.532029      3.651771
  H      -3.156163     -7.731615      3.675798
  H      -1.923860     -7.481387      2.404869
  H      -6.612942     -7.194696      3.121119
  H      -5.195134     -7.448205      4.143962
  H      -5.327262     -6.167918      1.384167
  H      -4.597480     -7.750796      1.781155
  H      -3.362139     -3.687507      0.035630
  H      -4.785895     -4.374844      0.803666
  H      -1.896167     -5.187791      1.443819
  H      -3.000331     -6.135371      0.393489
  C       1.659217     -0.113476      1.542193
  C       0.438370     -1.008461      1.792780
  C      -0.557513     -1.134000      0.617286
  C      -1.124952      0.252076      0.248883
  C       0.176635     -1.677360     -0.627371
  C      -1.687096     -2.177525      0.896279
  C      -2.531286     -2.225016      2.200091
  C      -1.657695     -2.659545      3.416927
  C      -3.173744     -0.836060      2.439943
  C      -7.609450     -2.511547      0.979262
  C      -7.440694     -3.751926      1.863287
  C      -8.687428     -4.207982      2.657087
  C      -9.364676     -3.016327      3.366849
  C      -9.725069     -4.799889      1.680049
  C      -8.326107     -5.368687      3.637753
  C      -7.129456     -5.310168      4.655719
  C      -7.305826     -6.515766      5.622338
  C      -7.309513     -4.078271      5.557027
  C      -0.496493     -2.686093      9.980597
  C      -1.160669     -3.298459      8.739831
  C      -0.510967     -4.592873      8.188641
  C      -0.692339     -5.746327      9.190551
  C       1.002375     -4.362634      7.994065
  C      -1.061376     -4.935467      6.770922
  C      -2.486586     -5.496861      6.466669
  C      -3.602893     -4.662278      7.119309
  C      -2.655704     -6.964862      6.932542
  H       1.365777      0.917188      1.289790
  H       2.282330     -0.067436      2.448970
  H       2.291054     -0.498863      0.727619
  H       0.795061     -2.018194      2.059709
  H      -0.101493     -0.615266      2.668737
  H      -1.968250      0.153306     -0.453314
  H      -1.476792      0.806104      1.130100
  H      -0.354219      0.863945     -0.244889
  H       0.703322     -2.618311     -0.396904
  H       0.913725     -0.954259     -1.008756
  H      -0.542085     -1.879764     -1.438383
  H      -2.393587     -2.056204      0.058009
  H      -1.224603     -3.172974      0.778424
  H      -1.315506     -1.826031      4.048362
  H      -0.776719     -3.232622      3.093775
  H      -2.268373     -3.342832      4.055152
  H      -4.025224     -0.923378      3.123623
  H      -2.462727     -0.104975      2.856776
  H      -3.575031     -0.442914      1.493740
  H      -6.664498     -2.299769      0.452724
  H      -8.396573     -2.641472      0.219305
  H      -7.858046     -1.620028      1.576275
  H      -6.614273     -3.580457      2.563614
  H      -7.123802     -4.598814      1.229375
  H      -9.908772     -2.396134      2.637373
  H     -10.096129     -3.372227      4.110282
  H      -8.645105     -2.363885      3.881127
  H     -10.608694     -5.167601      2.227948
  H      -9.297321     -5.644567      1.115753
  H     -10.069833     -4.043213      0.957424
  H      -8.183080     -6.261916      3.007591
  H      -9.229038     -5.573254      4.241807
  H      -6.403864     -6.617245      6.246214
  H      -7.472059     -7.467124      5.096811
  H      -8.170920     -6.344021      6.282369
  H      -8.349386     -4.036395      5.908500
  H      -6.656890     -4.148447      6.444098
  H      -7.110229     -3.144524      5.028048
  H      -0.418767     -3.414755     10.803171
  H       0.512870     -2.305727      9.764375
  H      -1.097001     -1.838709     10.347079
  H      -1.165963     -2.544239      7.932608
  H      -2.210805     -3.511749      8.988506
  H      -0.362522     -6.701707      8.753244
  H      -1.742797     -5.853364      9.501678
  H      -0.091020     -5.570331     10.096636
  H       1.473449     -5.258533      7.558395
  H       1.504957     -4.153250      8.950713
  H       1.188424     -3.515359      7.312727
  H      -0.350033     -5.658426      6.334556
  H      -0.975707     -4.016532      6.163249
  H      -3.724353     -4.913697      8.183606
  H      -3.398249     -3.585383      7.031119
  H      -4.546932     -4.884329      6.594143
  H      -3.541492     -7.391758      6.434870
  H      -1.783435     -7.586115      6.676886
  H      -2.807300     -7.032806      8.018703
  N      -4.894512     -2.550830      4.784305
  H      -5.241581     -2.713787      5.734390
  H      -5.688070     -2.213086      4.230656
  H      -4.253617     -1.750531      4.863389
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.974569010046
  N      -3.634955     -3.257252      2.129170
  C      -3.692968     -4.158339      0.976173
  C      -2.919654     -5.458351      1.244708
  N      -3.499769     -6.075440      2.464932
  C      -4.774210     -6.769057      2.141129
  C      -5.639575     -6.789852      3.373638
  N      -5.781572     -5.427647      3.945359
  Mo     -3.998982     -4.387209      3.863151
  N      -2.699045     -5.441837      4.990641
  C      -1.757123     -6.219101      4.179730
  C      -2.549077     -7.006350      3.146367
  H      -1.153815     -6.934658      4.770215
  H      -1.025800     -5.562066      3.666069
  H      -3.143546     -7.768795      3.669816
  H      -1.900424     -7.517584      2.410532
  H      -6.605343     -7.237560      3.081180
  H      -5.199886     -7.488292      4.116585
  H      -5.291747     -6.204935      1.353316
  H      -4.572716     -7.788878      1.760020
  H      -3.326177     -3.713677      0.037772
  H      -4.750621     -4.411239      0.786913
  H      -1.865889     -5.220395      1.453139
  H      -2.958881     -6.165086      0.389726
  C       1.645550     -0.091824      1.529076
  C       0.437014     -0.998378      1.788225
  C      -0.564127     -1.138683      0.618340
  C      -1.148237      0.239738      0.249064
  C       0.169680     -1.678138     -0.627640
  C      -1.682670     -2.192404      0.904998
  C      -2.523589     -2.241995      2.208792
  C      -1.639285     -2.658849      3.423962
  C      -3.177664     -0.864107      2.451227
  C      -7.635647     -2.482856      0.972477
  C      -7.455148     -3.729006      1.842874
  C      -8.684952     -4.178361      2.665714
  C      -9.318850     -2.983954      3.407764
  C      -9.757550     -4.741553      1.710739
  C      -8.324308     -5.353376      3.627509
  C      -7.117352     -5.322238      4.625856
  C      -7.309387     -6.526857      5.586766
  C      -7.255938     -4.088930      5.529089
  C      -0.552625     -2.659463      9.962180
  C      -1.203911     -3.282760      8.722168
  C      -0.537118     -4.571121      8.175747
  C      -0.702429     -5.721763      9.183118
  C       0.972007     -4.321540      7.978289
  C      -1.085940     -4.925863      6.760559
  C      -2.503694     -5.503778      6.461433
  C      -3.625684     -4.678009      7.106876
  C      -2.657047     -6.967904      6.935031
  H       1.342655      0.935872      1.274613
  H       2.276440     -0.033770      2.429931
  H       2.278016     -0.469530      0.711016
  H       0.802949     -2.004046      2.058560
  H      -0.103173     -0.613065      2.667512
  H      -1.991598      0.130373     -0.451803
  H      -1.507888      0.792673      1.128287
  H      -0.386616      0.861663     -0.246337
  H       0.705374     -2.614405     -0.398039
  H       0.899556     -0.951219     -1.015896
  H      -0.549629     -1.889777     -1.436053
  H      -2.389623     -2.082597      0.065449
  H      -1.210807     -3.183501      0.788141
  H      -1.304331     -1.819092      4.051740
  H      -0.753926     -3.225736      3.102130
  H      -2.224790     -3.343456      4.082487
  H      -4.020008     -0.954698      3.148415
  H      -2.470721     -0.123141      2.857405
  H      -3.595611     -0.474990      1.510238
  H      -6.704297     -2.273758      0.421927
  H      -8.443733     -2.595047      0.231290
  H      -7.860393     -1.591500      1.579759
  H      -6.605575     -3.574656      2.521835
  H      -7.159256     -4.575664      1.197521
  H      -9.867638     -2.339515      2.703086
  H     -10.038427     -3.333490      4.166254
  H      -8.574730     -2.352377      3.915147
  H     -10.634752     -5.099930      2.275500
  H      -9.359003     -5.588267      1.128286
  H     -10.108149     -3.972687      1.003764
  H      -8.211120     -6.247294      2.992567
  H      -9.223018     -5.545304      4.243198
  H      -6.405234     -6.649939      6.203827
  H      -7.498937     -7.473085      5.059311
  H      -8.166487     -6.343153      6.254622
  H      -8.287587     -4.036097      5.906294
  H      -6.585078     -4.164742      6.400696
  H      -7.067687     -3.145252      5.008203
  H      -0.468607     -3.382688     10.789254
  H       0.454608     -2.269630      9.751845
  H      -1.160620     -1.816600     10.327114
  H      -1.218512     -2.533420      7.910138
  H      -2.253865     -3.506880      8.962922
  H      -0.359377     -6.675952      8.752881
  H      -1.751089     -5.845437      9.494998
  H      -0.105288     -5.534110     10.089701
  H       1.454927     -5.213343      7.546868
  H       1.475020     -4.098195      8.931619
  H       1.147568     -3.476314      7.291307
  H      -0.367118     -5.641912      6.324402
  H      -1.010411     -4.008588      6.149000
  H      -3.732204     -4.913797      8.176704
  H      -3.444927     -3.598189      7.001529
  H      -4.574521     -4.921991      6.600837
  H      -3.540941     -7.409638      6.446747
  H      -1.779343     -7.580648      6.677204
  H      -2.799605     -7.033726      8.022830
  N      -4.820422     -2.569893      4.901765
  H      -5.156600     -2.767700      5.848550
  H      -5.611298     -2.186524      4.376456
  H      -4.157531     -1.790504      5.006973
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.979386203706
  N      -3.650066     -3.264110      2.168602
  C      -3.710507     -4.164095      1.013471
  C      -2.949344     -5.468804      1.276620
  N      -3.533009     -6.089437      2.494363
  C      -4.811507     -6.774167      2.167216
  C      -5.682594     -6.786754      3.393046
  N      -5.810694     -5.422421      3.951693
  Mo     -4.027186     -4.394213      3.888449
  N      -2.725485     -5.445811      5.005590
  C      -1.788254     -6.233515      4.200310
  C      -2.586719     -7.022223      3.174502
  H      -1.190578     -6.946776      4.796973
  H      -1.052958     -5.583546      3.684691
  H      -3.186330     -7.780599      3.697084
  H      -1.946862     -7.535992      2.433646
  H      -6.652930     -7.223430      3.098096
  H      -5.258818     -7.488271      4.142252
  H      -5.314790     -6.205140      1.374592
  H      -4.615071     -7.795120      1.786761
  H      -3.343889     -3.716585      0.076892
  H      -4.769605     -4.407204      0.822442
  H      -1.893830     -5.243011      1.488654
  H      -2.993581     -6.174234      0.421781
  C       1.607742     -0.059656      1.522636
  C       0.411398     -0.974825      1.795661
  C      -0.606116     -1.118948      0.640826
  C      -1.205452      0.255239      0.284890
  C       0.113663     -1.648724     -0.616445
  C      -1.713821     -2.181136      0.938114
  C      -2.541443     -2.240519      2.248567
  C      -1.638481     -2.645407      3.451308
  C      -3.206230     -0.875734      2.508428
  C      -7.561449     -2.581937      0.844627
  C      -7.409426     -3.784958      1.775263
  C      -8.659770     -4.185193      2.591076
  C      -9.293153     -2.952826      3.266594
  C      -9.721047     -4.774326      1.640222
  C      -8.332858     -5.324297      3.604178
  C      -7.143351     -5.282218      4.619671
  C      -7.369350     -6.459404      5.606605
  C      -7.259155     -4.027227      5.486631
  C      -0.482575     -2.687135      9.954728
  C      -1.156808     -3.299459      8.724389
  C      -0.501130     -4.582987      8.153279
  C      -0.638482     -5.739456      9.156410
  C       1.000840     -4.327495      7.920357
  C      -1.084025     -4.929160      6.749995
  C      -2.506483     -5.508584      6.479354
  C      -3.610218     -4.693051      7.154177
  C      -2.648973     -6.973854      6.947069
  H       1.295940      0.966740      1.276491
  H       2.253487      0.001157      2.411963
  H       2.230649     -0.426969      0.693397
  H       0.786234     -1.978595      2.058753
  H      -0.118495     -0.600712      2.685080
  H      -2.054697      0.142254     -0.407148
  H      -1.562206      0.801060      1.168867
  H      -0.455727      0.886984     -0.214535
  H       0.656738     -2.582757     -0.398786
  H       0.834291     -0.917972     -1.012335
  H      -0.614064     -1.861275     -1.416084
  H      -2.427290     -2.074799      0.104458
  H      -1.236419     -3.167944      0.812661
  H      -1.301285     -1.798940      4.068405
  H      -0.753730     -3.207309      3.121214
  H      -2.195512     -3.326788      4.134218
  H      -4.027766     -0.979932      3.228126
  H      -2.500277     -0.127161      2.900141
  H      -3.652411     -0.485919      1.581675
  H      -6.618802     -2.403679      0.304732
  H      -8.353478     -2.720469      0.091606
  H      -7.792523     -1.661132      1.402266
  H      -6.571115     -3.608365      2.464448
  H      -7.103305     -4.663752      1.179389
  H      -9.815955     -2.330986      2.524007
  H     -10.034360     -3.258110      4.022378
  H      -8.554735     -2.308998      3.763805
  H     -10.614086     -5.097265      2.200126
  H      -9.322990     -5.649883      1.103198
  H     -10.047633     -4.033328      0.894409
  H      -8.221154     -6.244134      3.006251
  H      -9.247755     -5.481750      4.205070
  H      -6.478171     -6.583869      6.241048
  H      -7.566678     -7.413543      5.098346
  H      -8.233069     -6.249109      6.256901
  H      -8.288433     -3.951330      5.866720
  H      -6.588612     -4.087813      6.356982
  H      -7.064734     -3.096534      4.946501
  H      -0.383063     -3.415205     10.774896
  H       0.521414     -2.298310      9.730578
  H      -1.079462     -1.846162     10.339874
  H      -1.189453     -2.545550      7.917674
  H      -2.202423     -3.524206      8.979814
  H      -0.301959     -6.689769      8.714319
  H      -1.678155     -5.871542      9.491356
  H      -0.022914     -5.555861     10.050498
  H       1.476078     -5.214735      7.473134
  H       1.527270     -4.105696      8.860374
  H       1.157422     -3.479508      7.233322
  H      -0.374660     -5.638783      6.290499
  H      -1.023727     -4.007622      6.144194
  H      -3.677492     -4.926745      8.226763
  H      -3.443723     -3.613012      7.043243
  H      -4.574580     -4.946713      6.686079
  H      -3.546154     -7.413669      6.483472
  H      -1.780198     -7.584994      6.660558
  H      -2.758713     -7.048627      8.037361
  N      -4.745986     -2.570316      5.056339
  H      -5.069141     -2.801134      5.999057
  H      -5.532884     -2.136013      4.568369
  H      -4.052275     -1.821613      5.180189
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.986134281901
  N      -3.631589     -3.295023      2.178540
  C      -3.683400     -4.199409      1.027571
  C      -2.941042     -5.508334      1.306317
  N      -3.542265     -6.122430      2.518867
  C      -4.814197     -6.808258      2.183127
  C      -5.700149     -6.801038      3.397591
  N      -5.822110     -5.429875      3.925779
  Mo     -4.041163     -4.410144      3.886329
  N      -2.743657     -5.443839      5.022435
  C      -1.807476     -6.246970      4.230921
  C      -2.604014     -7.045621      3.212881
  H      -1.218394     -6.954941      4.839283
  H      -1.065641     -5.607807      3.711607
  H      -3.207571     -7.797704      3.739195
  H      -1.964430     -7.566416      2.476923
  H      -6.670506     -7.235390      3.099479
  H      -5.292834     -7.493623      4.164382
  H      -5.301930     -6.246836      1.376413
  H      -4.614893     -7.833939      1.816942
  H      -3.303966     -3.757812      0.093710
  H      -4.741746     -4.432169      0.824081
  H      -1.886248     -5.292400      1.531192
  H      -2.980772     -6.218364      0.455656
  C       1.577360     -0.008046      1.501114
  C       0.400290     -0.941612      1.786729
  C      -0.625593     -1.105933      0.642817
  C      -1.252143      0.255676      0.289617
  C       0.091825     -1.625705     -0.619308
  C      -1.713421     -2.185708      0.949815
  C      -2.536591     -2.257147      2.261949
  C      -1.621966     -2.638617      3.460381
  C      -3.226722     -0.908961      2.529477
  C      -7.575837     -2.587894      0.782785
  C      -7.418814     -3.778674      1.725640
  C      -8.663525     -4.169586      2.551528
  C      -9.279259     -2.934435      3.235728
  C      -9.738943     -4.749733      1.610884
  C      -8.340982     -5.306609      3.564984
  C      -7.152977     -5.267159      4.581858
  C      -7.397612     -6.432604      5.578336
  C      -7.247573     -3.999496      5.422557
  C      -0.452158     -2.706644      9.970595
  C      -1.133633     -3.307285      8.740600
  C      -0.483552     -4.586328      8.153147
  C      -0.605692     -5.749078      9.149111
  C       1.013765     -4.325358      7.901649
  C      -1.084201     -4.924546      6.755999
  C      -2.508596     -5.506951      6.499077
  C      -3.600638     -4.700991      7.194140
  C      -2.646927     -6.973553      6.964096
  H       1.247285      1.012184      1.256635
  H       2.231019      0.065227      2.382776
  H       2.197795     -0.364747      0.666438
  H       0.792936     -1.937995      2.049633
  H      -0.126851     -0.577321      2.680855
  H      -2.100875      0.126183     -0.398766
  H      -1.616983      0.793535      1.174026
  H      -0.517553      0.902160     -0.211641
  H       0.649963     -2.550661     -0.405408
  H       0.797774     -0.885556     -1.021525
  H      -0.638017     -1.850068     -1.412630
  H      -2.429158     -2.093311      0.117256
  H      -1.220795     -3.164685      0.824910
  H      -1.288551     -1.776718      4.057222
  H      -0.733216     -3.193441      3.131095
  H      -2.155142     -3.311739      4.167104
  H      -4.027035     -1.033716      3.269437
  H      -2.530424     -0.144348      2.904725
  H      -3.700994     -0.529363      1.613439
  H      -6.637876     -2.415978      0.234140
  H      -8.371832     -2.733961      0.036530
  H      -7.802778     -1.660753      1.329612
  H      -6.576487     -3.596011      2.408675
  H      -7.115120     -4.664049      1.139556
  H      -9.799340     -2.302459      2.501144
  H     -10.018081     -3.236260      3.993917
  H      -8.530997     -2.302642      3.732579
  H     -10.629668     -5.063505      2.177947
  H      -9.354455     -5.629199      1.072027
  H     -10.064983     -4.007546      0.867518
  H      -8.235807     -6.231954      2.975955
  H      -9.258935     -5.453674      4.162665
  H      -6.514370     -6.559616      6.222106
  H      -7.596325     -7.388033      5.073534
  H      -8.265283     -6.213345      6.218559
  H      -8.272544     -3.903915      5.809719
  H      -6.572889     -4.052024      6.288248
  H      -7.046153     -3.084025      4.859040
  H      -0.350714     -3.440234     10.784407
  H       0.551823     -2.320515      9.745323
  H      -1.042851     -1.866917     10.365634
  H      -1.171178     -2.547461      7.940317
  H      -2.178206     -3.531182      8.997920
  H      -0.270472     -6.694490      8.697655
  H      -1.640403     -5.888337      9.493255
  H       0.017331     -5.569918     10.037833
  H       1.485997     -5.208272      7.444771
  H       1.551813     -4.105165      8.834439
  H       1.158380     -3.474910      7.216381
  H      -0.378589     -5.626598      6.282165
  H      -1.033582     -3.998715      6.156902
  H      -3.637109     -4.931927      8.267509
  H      -3.442488     -3.622126      7.080415
  H      -4.575602     -4.964299      6.754319
  H      -3.555684     -7.408176      6.520509
  H      -1.788784     -7.588295      6.658136
  H      -2.732040     -7.052552      8.055423
  N      -4.679950     -2.581312      5.143274
  H      -5.007953     -2.833957      6.077194
  H      -5.453140     -2.100320      4.679853
  H      -3.955410     -1.867119      5.285821
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.987747461424
  N      -3.620988     -3.306950      2.203810
  C      -3.667536     -4.214757      1.053132
  C      -2.947182     -5.530941      1.347684
  N      -3.568239     -6.138600      2.556226
  C      -4.832619     -6.826273      2.208678
  C      -5.735416     -6.800302      3.412213
  N      -5.846347     -5.422184      3.918119
  Mo     -4.068584     -4.404854      3.903048
  N      -2.770314     -5.426732      5.059524
  C      -1.838578     -6.247992      4.273192
  C      -2.636834     -7.053949      3.262296
  H      -1.256511     -6.953525      4.887951
  H      -1.091646     -5.619730      3.748126
  H      -3.242450     -7.800460      3.793490
  H      -1.997930     -7.581094      2.530350
  H      -6.706560     -7.227845      3.107859
  H      -5.346754     -7.487761      4.193305
  H      -5.305500     -6.270604      1.389753
  H      -4.631294     -7.855613      1.854272
  H      -3.273855     -3.779699      0.122482
  H      -4.725803     -4.435034      0.836984
  H      -1.893278     -5.325422      1.585282
  H      -2.983176     -6.244789      0.500593
  C       1.536289      0.054010      1.462641
  C       0.379060     -0.895813      1.768606
  C      -0.655077     -1.089820      0.637939
  C      -1.310220      0.255418      0.277876
  C       0.058531     -1.609831     -0.625804
  C      -1.721888     -2.183893      0.965259
  C      -2.536680     -2.255285      2.281787
  C      -1.605879     -2.599744      3.477390
  C      -3.249244     -0.919046      2.544950
  C      -7.553109     -2.630830      0.694237
  C      -7.407834     -3.796972      1.667240
  C      -8.662105     -4.168701      2.484719
  C      -9.279233     -2.922142      3.144826
  C      -9.731050     -4.758385      1.542372
  C      -8.358690     -5.288364      3.520237
  C      -7.183118     -5.240215      4.552265
  C      -7.451820     -6.388822      5.562097
  C      -7.268238     -3.957289      5.360377
  C      -0.370650     -2.759981     10.005789
  C      -1.075626     -3.337995      8.779785
  C      -0.443074     -4.610502      8.160218
  C      -0.545973     -5.786808      9.140479
  C       1.048111     -4.348261      7.878519
  C      -1.075396     -4.927309      6.772494
  C      -2.506316     -5.504301      6.536946
  C      -3.576714     -4.710277      7.272036
  C      -2.643772     -6.976123      6.988080
  H       1.186977      1.065412      1.212244
  H       2.196783      0.146318      2.336353
  H       2.153865     -0.299150      0.625516
  H       0.790176     -1.882181      2.038483
  H      -0.144737     -0.533326      2.664487
  H      -2.160007      0.102939     -0.402952
  H      -1.680140      0.791979      1.159824
  H      -0.592773      0.912067     -0.232974
  H       0.632697     -2.522974     -0.408536
  H       0.748083     -0.862892     -1.040926
  H      -0.674247     -1.853133     -1.409497
  H      -2.441984     -2.111516      0.135223
  H      -1.215338     -3.156481      0.848686
  H      -1.277257     -1.714936      4.041733
  H      -0.712145     -3.146731      3.150276
  H      -2.112369     -3.259743      4.214838
  H      -4.029866     -1.056715      3.302621
  H      -2.561793     -0.138045      2.899672
  H      -3.746387     -0.556574      1.635279
  H      -6.609769     -2.472159      0.152405
  H      -8.338941     -2.796164     -0.057365
  H      -7.786746     -1.691222      1.214239
  H      -6.574720     -3.597344      2.357182
  H      -7.096179     -4.695788      1.107782
  H      -9.786370     -2.296317      2.397375
  H     -10.028030     -3.212220      3.896315
  H      -8.533432     -2.290404      3.643340
  H     -10.628670     -5.057621      2.104500
  H      -9.346530     -5.648187      1.022585
  H     -10.044674     -4.027553      0.784204
  H      -8.250701     -6.226054      2.953396
  H      -9.286976     -5.418260      4.104277
  H      -6.581107     -6.512867      6.222073
  H      -7.646134     -7.347947      5.063762
  H      -8.328259     -6.158611      6.184377
  H      -8.293064     -3.838088      5.740657
  H      -6.600515     -4.000296      6.229852
  H      -7.047544     -3.065647      4.768048
  H      -0.261061     -3.505513     10.806252
  H       0.631637     -2.378125      9.769959
  H      -0.948397     -1.922782     10.422310
  H      -1.123320     -2.566134      7.992411
  H      -2.116673     -3.558885      9.050267
  H      -0.221512     -6.724726      8.668222
  H      -1.572768     -5.930209      9.502712
  H       0.094403     -5.622031     10.018408
  H       1.508979     -5.224780      7.400357
  H       1.606618     -4.140255      8.800953
  H       1.177678     -3.490096      7.201426
  H      -0.381000     -5.621017      6.273310
  H      -1.035412     -3.992879      6.187202
  H      -3.575232     -4.952547      8.342104
  H      -3.418995     -3.632472      7.169305
  H      -4.565824     -4.971861      6.864313
  H      -3.568120     -7.396907      6.566168
  H      -1.801946     -7.596724      6.654316
  H      -2.699114     -7.066874      8.079422
  N      -4.633350     -2.575527      5.248532
  H      -4.960029     -2.848901      6.175329
  H      -5.396610     -2.051378      4.817374
  H      -3.879677     -1.896005      5.401305
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.989202837024
  N      -3.605024     -3.341040      2.219959
  C      -3.669390     -4.248222      1.071092
  C      -2.973574     -5.574941      1.369143
  N      -3.600021     -6.168203      2.581893
  C      -4.868834     -6.849466      2.246936
  C      -5.764297     -6.799353      3.455762
  N      -5.856013     -5.413570      3.944461
  Mo     -4.066687     -4.423460      3.915463
  N      -2.766079     -5.440026      5.076939
  C      -1.851982     -6.274079      4.282332
  C      -2.669601     -7.082341      3.289106
  H      -1.267521     -6.982153      4.891865
  H      -1.106850     -5.655855      3.742848
  H      -3.273358     -7.818949      3.836926
  H      -2.041932     -7.622738      2.556627
  H      -6.741257     -7.217615      3.159791
  H      -5.379450     -7.482835      4.241855
  H      -5.343641     -6.299890      1.423971
  H      -4.677564     -7.884567      1.904367
  H      -3.268758     -3.823672      0.138986
  H      -4.732480     -4.451316      0.856688
  H      -1.915209     -5.386397      1.601050
  H      -3.025156     -6.290986      0.524392
  C       1.485869      0.116496      1.443801
  C       0.350832     -0.860382      1.751907
  C      -0.710870     -1.037211      0.644207
  C      -1.398402      0.307314      0.344278
  C      -0.024945     -1.506533     -0.654772
  C      -1.751282     -2.158349      0.966265
  C      -2.540295     -2.273485      2.295553
  C      -1.582456     -2.626173      3.467311
  C      -3.274532     -0.955331      2.598168
  C      -7.461336     -2.737166      0.587309
  C      -7.348213     -3.845907      1.630564
  C      -8.627257     -4.168711      2.431907
  C      -9.242795     -2.888909      3.029282
  C      -9.683823     -4.779772      1.488878
  C      -8.362043     -5.254136      3.514904
  C      -7.197918     -5.187772      4.560818
  C      -7.497435     -6.291519      5.611089
  C      -7.266865     -3.872164      5.319772
  C      -0.319758     -2.800694     10.024346
  C      -1.029071     -3.360712      8.791216
  C      -0.416450     -4.641577      8.168510
  C      -0.528194     -5.816857      9.149848
  C       1.076786     -4.397337      7.878799
  C      -1.058705     -4.951191      6.783010
  C      -2.495263     -5.515520      6.551847
  C      -3.560178     -4.704439      7.282056
  C      -2.650745     -6.982340      7.017089
  H       1.114048      1.129835      1.234743
  H       2.168374      0.191301      2.302715
  H       2.085247     -0.201958      0.579286
  H       0.783728     -1.848146      1.981276
  H      -0.153757     -0.531665      2.672138
  H      -2.259588      0.161723     -0.324554
  H      -1.759921      0.805318      1.252719
  H      -0.703666      0.995399     -0.157759
  H       0.565954     -2.419292     -0.482697
  H       0.644349     -0.736551     -1.062449
  H      -0.776192     -1.733147     -1.426629
  H      -2.488344     -2.078959      0.151596
  H      -1.230746     -3.119848      0.818736
  H      -1.233240     -1.740385      4.017853
  H      -0.698877     -3.176310      3.116592
  H      -2.072195     -3.283288      4.215391
  H      -4.017495     -1.118867      3.388279
  H      -2.591292     -0.158963      2.928069
  H      -3.819283     -0.601102      1.712106
  H      -6.501715     -2.612815      0.063951
  H      -8.226658     -2.945649     -0.175290
  H      -7.706028     -1.768107      1.045899
  H      -6.535898     -3.604927      2.332121
  H      -7.022743     -4.776440      1.133753
  H      -9.719271     -2.283292      2.245018
  H     -10.017226     -3.141662      3.768951
  H      -8.500327     -2.251383      3.525721
  H     -10.598123     -5.043891      2.042689
  H      -9.301154     -5.695145      1.012694
  H      -9.969470     -4.074190      0.695700
  H      -8.261127     -6.214029      2.984706
  H      -9.301059     -5.347897      4.089279
  H      -6.639484     -6.396750      6.291853
  H      -7.692285     -7.268168      5.148190
  H      -8.383230     -6.026872      6.207073
  H      -8.290476     -3.718058      5.691327
  H      -6.601649     -3.893789      6.192996
  H      -7.022312     -3.015199      4.687141
  H      -0.231917     -3.551387     10.823444
  H       0.692318     -2.439426      9.795638
  H      -0.883522     -1.952200     10.438422
  H      -1.058031     -2.583404      8.007676
  H      -2.075681     -3.563401      9.056185
  H      -0.211846     -6.757855      8.676888
  H      -1.556427     -5.950790      9.513225
  H       0.115003     -5.656563     10.027258
  H       1.525804     -5.281307      7.401875
  H       1.641530     -4.192208      8.798776
  H       1.212394     -3.542810      7.197416
  H      -0.371243     -5.650231      6.280672
  H      -1.012795     -4.016370      6.198143
  H      -3.552769     -4.929942      8.356338
  H      -3.396016     -3.628062      7.163639
  H      -4.553042     -4.967895      6.883691
  H      -3.588985     -7.389135      6.611372
  H      -1.825053     -7.623193      6.680105
  H      -2.693702     -7.060541      8.110492
  N      -4.581551     -2.584530      5.270972
  H      -4.928074     -2.855782      6.191517
  H      -5.319474     -2.023378      4.840703
  H      -3.799436     -1.941816      5.436995
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.990403524859
  N      -3.567665     -3.360499      2.239981
  C      -3.636362     -4.259349      1.088815
  C      -2.961794     -5.592068      1.395368
  N      -3.603951     -6.174903      2.603240
  C      -4.866813     -6.859744      2.265455
  C      -5.765884     -6.796866      3.474246
  N      -5.854588     -5.406327      3.949684
  Mo     -4.061946     -4.430715      3.923305
  N      -2.757145     -5.432107      5.103913
  C      -1.851506     -6.267547      4.300607
  C      -2.674204     -7.081992      3.318913
  H      -1.261469     -6.977163      4.904860
  H      -1.110741     -5.651470      3.752726
  H      -3.272747     -7.813328      3.880177
  H      -2.046556     -7.631184      2.592383
  H      -6.743105     -7.214486      3.179173
  H      -5.381528     -7.474101      4.265445
  H      -5.342445     -6.317839      1.436662
  H      -4.673660     -7.897720      1.933919
  H      -3.214609     -3.840720      0.162898
  H      -4.700256     -4.449239      0.860275
  H      -1.902694     -5.414827      1.632311
  H      -3.016814     -6.307753      0.550274
  C       1.452676      0.177483      1.372375
  C       0.334047     -0.810642      1.710139
  C      -0.739659     -1.019408      0.620075
  C      -1.454590      0.309412      0.309223
  C      -0.064473     -1.494557     -0.683004
  C      -1.754753     -2.156088      0.970637
  C      -2.524851     -2.279974      2.311115
  C      -1.553058     -2.627866      3.472531
  C      -3.273304     -0.968377      2.620003
  C      -7.475874     -2.739747      0.539550
  C      -7.345519     -3.812573      1.619817
  C      -8.629644     -4.151916      2.406129
  C      -9.276877     -2.876664      2.983086
  C      -9.663614     -4.786452      1.453462
  C      -8.361253     -5.230749      3.497736
  C      -7.202229     -5.160854      4.552810
  C      -7.515952     -6.252958      5.609466
  C      -7.257334     -3.834682      5.301577
  C      -0.298814     -2.859346     10.083785
  C      -1.003803     -3.393843      8.834761
  C      -0.402386     -4.673423      8.199497
  C      -0.515282     -5.856625      9.172186
  C       1.091813     -4.434912      7.905707
  C      -1.050722     -4.965454      6.812068
  C      -2.488125     -5.521808      6.573480
  C      -3.555380     -4.712152      7.310555
  C      -2.652906     -6.992001      7.027627
  H       1.062208      1.182362      1.155028
  H       2.143837      0.271667      2.222791
  H       2.044801     -0.146269      0.504385
  H       0.783306     -1.789105      1.949147
  H      -0.162594     -0.471432      2.631231
  H      -2.316828      0.139167     -0.353074
  H      -1.819451      0.810512      1.214701
  H      -0.775296      1.004467     -0.205421
  H       0.540829     -2.397459     -0.507236
  H       0.588991     -0.718820     -1.106262
  H      -0.823289     -1.739542     -1.442265
  H      -2.505242     -2.100022      0.165232
  H      -1.218635     -3.110110      0.826903
  H      -1.188826     -1.733590      3.999258
  H      -0.675550     -3.183444      3.112528
  H      -2.036711     -3.276064      4.228492
  H      -3.987453     -1.134668      3.433191
  H      -2.592755     -0.156825      2.917366
  H      -3.849188     -0.637876      1.744303
  H      -6.510628     -2.599927      0.030317
  H      -8.219193     -3.001001     -0.228624
  H      -7.762312     -1.766396      0.964837
  H      -6.558199     -3.516943      2.328594
  H      -6.980139     -4.747069      1.160046
  H      -9.743139     -2.283150      2.182965
  H     -10.065758     -3.138236      3.704730
  H      -8.553900     -2.227598      3.492451
  H     -10.579788     -5.062046      1.999192
  H      -9.259791     -5.698706      0.987511
  H      -9.950725     -4.089870      0.652418
  H      -8.250889     -6.190972      2.969295
  H      -9.301748     -5.331517      4.068708
  H      -6.667703     -6.346708      6.304672
  H      -7.697994     -7.235566      5.153323
  H      -8.412788     -5.984446      6.188086
  H      -8.279502     -3.653724      5.663522
  H      -6.598431     -3.864547      6.179656
  H      -6.977265     -3.000515      4.652995
  H      -0.235255     -3.621173     10.875023
  H       0.722095     -2.513246      9.869743
  H      -0.854717     -2.005332     10.497964
  H      -1.013163     -2.603816      8.063187
  H      -2.055600     -3.585530      9.088701
  H      -0.200387     -6.794036      8.690328
  H      -1.543804     -5.989966      9.535683
  H       0.129915     -5.702928     10.049808
  H       1.535443     -5.319462      7.423982
  H       1.659403     -4.236544      8.825958
  H       1.228066     -3.577819      7.227115
  H      -0.364930     -5.659978      6.299900
  H      -1.003299     -4.023369      6.238505
  H      -3.546477     -4.942344      8.384506
  H      -3.385680     -3.635212      7.199716
  H      -4.547751     -4.972911      6.909535
  H      -3.602803     -7.381101      6.630989
  H      -1.840748     -7.643261      6.676116
  H      -2.683301     -7.075906      8.121214
  N      -4.568156     -2.587459      5.264545
  H      -4.936875     -2.856800      6.177221
  H      -5.284097     -1.999323      4.831077
  H      -3.765460     -1.975821      5.446203
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.991242992426
  N      -3.556833     -3.383950      2.260042
  C      -3.641719     -4.272467      1.102822
  C      -2.976570     -5.609752      1.404423
  N      -3.617753     -6.188439      2.613844
  C      -4.877112     -6.879720      2.279007
  C      -5.773821     -6.814100      3.490934
  N      -5.861625     -5.421405      3.961553
  Mo     -4.067975     -4.452098      3.930526
  N      -2.747041     -5.433805      5.113847
  C      -1.851327     -6.269732      4.299502
  C      -2.682078     -7.090837      3.331668
  H      -1.250658     -6.978583      4.896774
  H      -1.118397     -5.654030      3.741106
  H      -3.273934     -7.817265      3.906717
  H      -2.058863     -7.648097      2.606886
  H      -6.751930     -7.232572      3.198802
  H      -5.384949     -7.488968      4.281745
  H      -5.357816     -6.342690      1.449357
  H      -4.680420     -7.918498      1.952245
  H      -3.211506     -3.856553      0.180006
  H      -4.707465     -4.452587      0.870357
  H      -1.914604     -5.440849      1.634300
  H      -3.042505     -6.323164      0.557867
  C       1.415344      0.197052      1.367489
  C       0.299655     -0.796082      1.704203
  C      -0.773829     -1.009396      0.614936
  C      -1.500792      0.314002      0.306500
  C      -0.100023     -1.478666     -0.691560
  C      -1.776544     -2.154232      0.971192
  C      -2.530479     -2.289105      2.320066
  C      -1.540169     -2.629892      3.467213
  C      -3.278170     -0.978419      2.636700
  C      -7.416831     -2.756353      0.519915
  C      -7.306640     -3.818246      1.615006
  C      -8.603107     -4.135349      2.390407
  C      -9.219917     -2.850166      2.979038
  C      -9.647160     -4.740239      1.429136
  C      -8.361891     -5.223836      3.476846
  C      -7.217546     -5.163668      4.545108
  C      -7.551695     -6.246421      5.603486
  C      -7.269146     -3.828127      5.279789
  C      -0.302423     -2.860953     10.090917
  C      -0.992602     -3.392197      8.830843
  C      -0.391346     -4.675111      8.203115
  C      -0.503543     -5.853930      9.181803
  C       1.103351     -4.438123      7.907486
  C      -1.041003     -4.970064      6.816811
  C      -2.476968     -5.526436      6.578272
  C      -3.545197     -4.714333      7.315866
  C      -2.644336     -6.995644      7.034082
  H       1.019217      1.200323      1.151893
  H       2.104941      0.291820      2.219375
  H       2.008987     -0.123751      0.499167
  H       0.751555     -1.773443      1.943708
  H      -0.198534     -0.456744      2.625189
  H      -2.358973      0.136980     -0.359875
  H      -1.873820      0.808692      1.212436
  H      -0.826115      1.017349     -0.203750
  H       0.509148     -2.379841     -0.518848
  H       0.549411     -0.698276     -1.113279
  H      -0.860239     -1.724389     -1.449555
  H      -2.535409     -2.104581      0.173022
  H      -1.232796     -3.103559      0.823081
  H      -1.159476     -1.728599      3.970994
  H      -0.670761     -3.191051      3.093926
  H      -2.014273     -3.271277      4.233824
  H      -3.963591     -1.135402      3.473337
  H      -2.591896     -0.159847      2.899941
  H      -3.881706     -0.665306      1.773432
  H      -6.446076     -2.633051      0.016853
  H      -8.156059     -3.022288     -0.250431
  H      -7.698172     -1.775506      0.931847
  H      -6.525192     -3.518172      2.329056
  H      -6.945705     -4.761501      1.170589
  H      -9.655312     -2.230472      2.181204
  H     -10.027915     -3.099688      3.684170
  H      -8.483068     -2.233411      3.510532
  H     -10.568961     -5.003476      1.971954
  H      -9.260577     -5.655856      0.954085
  H      -9.920036     -4.030062      0.634899
  H      -8.255038     -6.182425      2.944267
  H      -9.308651     -5.317164      4.039161
  H      -6.717872     -6.330419      6.317594
  H      -7.719011     -7.234452      5.152395
  H      -8.462346     -5.976004      6.160110
  H      -8.296610     -3.621043      5.610602
  H      -6.635549     -3.866354      6.175816
  H      -6.943068     -3.013033      4.626063
  H      -0.263000     -3.620584     10.886026
  H       0.726202     -2.527751      9.892662
  H      -0.856375     -1.998353     10.490250
  H      -0.984563     -2.601394      8.059769
  H      -2.049578     -3.576186      9.070395
  H      -0.185950     -6.793086      8.704471
  H      -1.532494     -5.986418      9.545343
  H       0.140978     -5.693479     10.058956
  H       1.547912     -5.327056      7.434142
  H       1.670132     -4.231077      8.826753
  H       1.238526     -3.586926      7.220880
  H      -0.354306     -5.663684      6.303700
  H      -0.995192     -4.027604      6.243100
  H      -3.534323     -4.941082      8.391085
  H      -3.374039     -3.637033      7.203206
  H      -4.537274     -4.976057      6.915197
  H      -3.604265     -7.375958      6.652466
  H      -1.843278     -7.654348      6.669812
  H      -2.658450     -7.077914      8.128423
  N      -4.557515     -2.620206      5.281598
  H      -4.932859     -2.899526      6.188879
  H      -5.259424     -2.005853      4.862113
  H      -3.737072     -2.036498      5.476033
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.992177091673
  N      -3.523022     -3.440661      2.259054
  C      -3.592036     -4.323158      1.096618
  C      -2.928680     -5.656066      1.408171
  N      -3.588967     -6.229243      2.610089
  C      -4.850912     -6.916018      2.254403
  C      -5.777188     -6.850099      3.449104
  N      -5.870038     -5.459427      3.925611
  Mo     -4.075676     -4.502315      3.919608
  N      -2.763693     -5.467453      5.120764
  C      -1.855487     -6.306414      4.324572
  C      -2.669736     -7.133397      3.349660
  H      -1.260405     -7.009585      4.934990
  H      -1.116097     -5.691780      3.774008
  H      -3.276921     -7.852610      3.918130
  H      -2.037872     -7.698835      2.639086
  H      -6.752380     -7.264058      3.138201
  H      -5.406445     -7.530836      4.245657
  H      -5.311182     -6.375606      1.414093
  H      -4.651558     -7.955436      1.930608
  H      -3.146734     -3.904763      0.181941
  H      -4.653170     -4.504269      0.845165
  H      -1.869427     -5.488725      1.651877
  H      -2.984966     -6.371805      0.563607
  C       1.388289      0.256752      1.356363
  C       0.292300     -0.755617      1.707911
  C      -0.780602     -0.999893      0.623556
  C      -1.537238      0.306848      0.305526
  C      -0.097590     -1.459247     -0.680477
  C      -1.758779     -2.168121      0.985131
  C      -2.514081     -2.327731      2.332791
  C      -1.524886     -2.669431      3.479956
  C      -3.283293     -1.033230      2.662817
  C      -7.431868     -2.689799      0.550585
  C      -7.322023     -3.769029      1.622740
  C      -8.612736     -4.096235      2.405811
  C      -9.212742     -2.819767      3.027472
  C      -9.672443     -4.673974      1.446802
  C      -8.369049     -5.210333      3.463687
  C      -7.214683     -5.185633      4.518345
  C      -7.564765     -6.276453      5.565147
  C      -7.218465     -3.857851      5.272141
  C      -0.302917     -2.806552     10.042982
  C      -0.998884     -3.357246      8.796607
  C      -0.409219     -4.657658      8.194895
  C      -0.525051     -5.813834      9.199124
  C       1.086003     -4.434866      7.888265
  C      -1.065474     -4.978554      6.817320
  C      -2.501921     -5.541300      6.588623
  C      -3.571053     -4.725316      7.315850
  C      -2.664446     -7.004292      7.062744
  H       0.972625      1.250538      1.129251
  H       2.079830      0.374866      2.204439
  H       1.986319     -0.060448      0.490366
  H       0.762470     -1.722503      1.957928
  H      -0.210323     -0.417456      2.625859
  H      -2.390258      0.106974     -0.361922
  H      -1.924971      0.799491      1.205887
  H      -0.876284      1.023970     -0.207029
  H       0.529937     -2.348046     -0.504145
  H       0.536001     -0.667020     -1.107001
  H      -0.853291     -1.723030     -1.436533
  H      -2.519078     -2.132669      0.187535
  H      -1.194038     -3.105947      0.833584
  H      -1.141685     -1.770720      3.985098
  H      -0.657972     -3.233463      3.106258
  H      -1.998487     -3.311145      4.247856
  H      -3.956265     -1.205215      3.512075
  H      -2.605800     -0.205723      2.919940
  H      -3.905732     -0.723267      1.807917
  H      -6.465512     -2.559989      0.039782
  H      -8.177087     -2.937626     -0.214118
  H      -7.703084     -1.718256      0.980229
  H      -6.534050     -3.485855      2.331400
  H      -6.969809     -4.701899      1.160263
  H      -9.647197     -2.178512      2.247480
  H     -10.018923     -3.078556      3.732699
  H      -8.467948     -2.218761      3.566110
  H     -10.587814     -4.949724      1.996046
  H      -9.297223     -5.578137      0.943443
  H      -9.953056     -3.943519      0.676382
  H      -8.279125     -6.158765      2.909314
  H      -9.310773     -5.308782      4.034891
  H      -6.730340     -6.384951      6.271842
  H      -7.753578     -7.255385      5.105818
  H      -8.466508     -5.998790      6.130714
  H      -8.240483     -3.617197      5.603020
  H      -6.592035     -3.932594      6.170514
  H      -6.854304     -3.041003      4.636426
  H      -0.274250     -3.547234     10.856120
  H       0.731138     -2.492919      9.837822
  H      -0.845075     -1.926732     10.422493
  H      -0.984247     -2.583798      8.008753
  H      -2.057734     -3.525184      9.039602
  H      -0.215800     -6.765079      8.741062
  H      -1.552945     -5.933277      9.569979
  H       0.124186     -5.638834     10.070093
  H       1.524154     -5.337330      7.435099
  H       1.657720     -4.206885      8.800353
  H       1.224243     -3.601510      7.179974
  H      -0.379984     -5.679408      6.313630
  H      -1.020374     -4.046738      6.227044
  H      -3.561629     -4.942899      8.393264
  H      -3.403212     -3.648966      7.194963
  H      -4.562742     -4.992603      6.916757
  H      -3.627294     -7.392554      6.694088
  H      -1.864723     -7.663289      6.696379
  H      -2.668225     -7.075868      8.159135
  N      -4.505006     -2.635230      5.253184
  H      -4.911591     -2.905465      6.146717
  H      -5.175429     -1.983571      4.819050
  H      -3.650782     -2.082042      5.470125
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.992462177250
  N      -3.538201     -3.434877      2.278582
  C      -3.610282     -4.304831      1.107631
  C      -2.930278     -5.625901      1.412965
  N      -3.580824     -6.197579      2.616778
  C      -4.837592     -6.900420      2.256064
  C      -5.785852     -6.847387      3.439610
  N      -5.897244     -5.461574      3.921762
  Mo     -4.121062     -4.495819      3.929667
  N      -2.787931     -5.427133      5.136440
  C      -1.864412     -6.248806      4.341936
  C      -2.658735     -7.089368      3.363748
  H      -1.256575     -6.938560      4.952079
  H      -1.136460     -5.620188      3.795231
  H      -3.264184     -7.811235      3.928338
  H      -2.018021     -7.649472      2.659456
  H      -6.753500     -7.268325      3.114966
  H      -5.420647     -7.526954      4.238097
  H      -5.292323     -6.365201      1.412236
  H      -4.625847     -7.936967      1.933193
  H      -3.168665     -3.879766      0.196845
  H      -4.667022     -4.492647      0.854457
  H      -1.874196     -5.447555      1.650670
  H      -2.984787     -6.344498      0.571656
  C       1.395654      0.206195      1.373228
  C       0.284725     -0.780459      1.724063
  C      -0.784641     -1.013672      0.639253
  C      -1.520682      0.297878      0.321762
  C      -0.106907     -1.485401     -0.661763
  C      -1.774844     -2.164846      0.997696
  C      -2.537884     -2.310071      2.340731
  C      -1.551416     -2.623166      3.495280
  C      -3.306277     -1.014816      2.640811
  C      -7.444203     -2.729093      0.515871
  C      -7.325970     -3.776719      1.628239
  C      -8.630045     -4.116556      2.389412
  C      -9.263521     -2.842073      2.989402
  C      -9.664212     -4.719665      1.415236
  C      -8.384995     -5.218731      3.460312
  C      -7.232809     -5.180348      4.512956
  C      -7.583074     -6.257507      5.573186
  C      -7.212320     -3.843145      5.252332
  C      -0.236681     -2.862334     10.082087
  C      -0.954912     -3.374347      8.831212
  C      -0.388113     -4.666733      8.190201
  C      -0.496885     -5.844524      9.167824
  C       1.103223     -4.453015      7.860860
  C      -1.072612     -4.951917      6.818750
  C      -2.513892     -5.511143      6.602880
  C      -3.572769     -4.711761      7.356797
  C      -2.663056     -6.978635      7.062834
  H       0.999864      1.202170      1.139690
  H       2.082551      0.320036      2.220857
  H       1.988294     -0.128141      0.513179
  H       0.734392     -1.751474      1.978721
  H      -0.212169     -0.427227      2.637427
  H      -2.367621      0.109272     -0.350957
  H      -1.908051      0.793417      1.219292
  H      -0.850482      1.004151     -0.181947
  H       0.501801     -2.383088     -0.487057
  H       0.539562     -0.707119     -1.082787
  H      -0.861953     -1.735310     -1.419385
  H      -2.526934     -2.125026      0.197649
  H      -1.220505     -3.106220      0.851437
  H      -1.170124     -1.713431      3.982290
  H      -0.685361     -3.190516      3.130475
  H      -2.018360     -3.258277      4.272248
  H      -3.975446     -1.164130      3.490122
  H      -2.631349     -0.180527      2.879976
  H      -3.922281     -0.729396      1.781110
  H      -6.462758     -2.583008      0.032526
  H      -8.158175     -3.029697     -0.273765
  H      -7.768306     -1.745600      0.909317
  H      -6.561642     -3.447677      2.357993
  H      -6.928646     -4.721129      1.198882
  H      -9.686754     -2.212096      2.192546
  H     -10.085567     -3.104330      3.677939
  H      -8.540448     -2.227766      3.541740
  H     -10.581579     -5.012804      1.953069
  H      -9.262529     -5.618510      0.919014
  H      -9.949599     -3.997016      0.638589
  H      -8.284698     -6.173611      2.914307
  H      -9.328991     -5.317312      4.028539
  H      -6.750971     -6.355450      6.285106
  H      -7.768005     -7.244429      5.125233
  H      -8.487863     -5.973375      6.132417
  H      -8.229696     -3.576635      5.581720
  H      -6.587396     -3.923164      6.151849
  H      -6.823695     -3.039024      4.608492
  H      -0.212165     -3.619745     10.878374
  H       0.799534     -2.561711      9.874558
  H      -0.758388     -1.981777     10.484738
  H      -0.940976     -2.582422      8.062087
  H      -2.011646     -3.536409      9.081261
  H      -0.205739     -6.786421      8.681470
  H      -1.518418     -5.962292      9.554549
  H       0.169085     -5.698169     10.030086
  H       1.525040     -5.349774      7.383240
  H       1.692997     -4.248206      8.764936
  H       1.236243     -3.609368      7.167121
  H      -0.398016     -5.642686      6.286401
  H      -1.036648     -4.007824      6.248081
  H      -3.547332     -4.948821      8.427204
  H      -3.409604     -3.635687      7.254155
  H      -4.569174     -4.972271      6.967731
  H      -3.633236     -7.362668      6.711142
  H      -1.871238     -7.629985      6.667994
  H      -2.640002     -7.065607      8.157780
  N      -4.490401     -2.605690      5.222465
  H      -4.877161     -2.835998      6.129722
  H      -5.163278     -1.975155      4.815537
  H      -3.639893     -2.073628      5.380695
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.993499951070
  N      -3.550963     -3.402913      2.318440
  C      -3.648336     -4.249585      1.132799
  C      -2.965572     -5.580355      1.402292
  N      -3.594503     -6.167593      2.606765
  C      -4.851565     -6.871881      2.253975
  C      -5.784144     -6.840002      3.446280
  N      -5.893433     -5.462813      3.949543
  Mo     -4.121271     -4.493882      3.953811
  N      -2.765882     -5.433541      5.129360
  C      -1.854213     -6.244223      4.309512
  C      -2.663235     -7.068455      3.329101
  H      -1.238346     -6.944480      4.897679
  H      -1.132639     -5.607678      3.762407
  H      -3.262415     -7.797129      3.891382
  H      -2.031279     -7.620085      2.609554
  H      -6.753202     -7.256929      3.121277
  H      -5.410538     -7.530889      4.228916
  H      -5.319400     -6.328974      1.425087
  H      -4.641359     -7.903424      1.915387
  H      -3.218040     -3.808722      0.224245
  H      -4.709461     -4.428910      0.890536
  H      -1.904587     -5.406391      1.624254
  H      -3.037405     -6.287148      0.550772
  C       1.408514      0.181259      1.285409
  C       0.298556     -0.796695      1.673480
  C      -0.802458     -1.031265      0.613301
  C      -1.539191      0.281498      0.300447
  C      -0.159609     -1.519062     -0.705355
  C      -1.795903     -2.169837      1.005577
  C      -2.542650     -2.288421      2.361811
  C      -1.547571     -2.603476      3.510099
  C      -3.288982     -0.976835      2.641451
  C      -7.365822     -2.756014      0.529694
  C      -7.285321     -3.813604      1.631629
  C      -8.594110     -4.116284      2.391237
  C      -9.188514     -2.829056      2.990231
  C      -9.642345     -4.684780      1.415812
  C      -8.376787     -5.221352      3.466512
  C      -7.233665     -5.191090      4.533242
  C      -7.582629     -6.270245      5.587621
  C      -7.220329     -3.859477      5.273824
  C      -0.352698     -2.866767     10.116514
  C      -1.019861     -3.389883      8.842016
  C      -0.404820     -4.662449      8.211188
  C      -0.503300     -5.847471      9.181929
  C       1.084287     -4.408422      7.913636
  C      -1.055870     -4.954804      6.828381
  C      -2.483861     -5.536933      6.592781
  C      -3.554233     -4.760026      7.355617
  C      -2.615243     -7.012814      7.032421
  H       1.009022      1.177863      1.055658
  H       2.120715      0.296334      2.117571
  H       1.978427     -0.161968      0.408275
  H       0.751200     -1.768483      1.923936
  H      -0.174634     -0.433144      2.600378
  H      -2.405285      0.092828     -0.351884
  H      -1.901742      0.786229      1.204744
  H      -0.876197      0.978930     -0.227706
  H       0.450041     -2.419174     -0.537908
  H       0.482714     -0.748291     -1.151078
  H      -0.938736     -1.770718     -1.443765
  H      -2.561761     -2.136707      0.214595
  H      -1.251433     -3.116975      0.865094
  H      -1.154907     -1.694905      3.991549
  H      -0.686803     -3.176463      3.135826
  H      -2.012815     -3.239229      4.288392
  H      -3.954893     -1.091524      3.494043
  H      -2.599232     -0.145596      2.859249
  H      -3.904042     -0.707348      1.776125
  H      -6.385637     -2.638240      0.045530
  H      -8.086454     -3.020652     -0.255895
  H      -7.653595     -1.775237      0.930410
  H      -6.515495     -3.520089      2.358473
  H      -6.922327     -4.757133      1.196430
  H      -9.591182     -2.182409      2.193802
  H     -10.017610     -3.069824      3.674002
  H      -8.448036     -2.244107      3.545925
  H     -10.564033     -4.955269      1.952588
  H      -9.264411     -5.589450      0.918635
  H      -9.909521     -3.952306      0.640257
  H      -8.279214     -6.175372      2.923240
  H      -9.327239     -5.307214      4.023815
  H      -6.755512     -6.360207      6.311345
  H      -7.751202     -7.257564      5.132872
  H      -8.497874     -5.995936      6.136425
  H      -8.236164     -3.593741      5.595394
  H      -6.597016     -3.942149      6.176215
  H      -6.828112     -3.061985      4.633181
  H      -0.335972     -3.625353     10.912445
  H       0.681343     -2.542489      9.940353
  H      -0.905139     -2.001452     10.503732
  H      -1.003140     -2.593467      8.077064
  H      -2.079145     -3.580284      9.061816
  H      -0.178046     -6.779936      8.699273
  H      -1.529190     -5.992318      9.546649
  H       0.140489     -5.687268     10.057645
  H       1.538535     -5.292280      7.443813
  H       1.649394     -4.192533      8.828733
  H       1.207915     -3.558557      7.225197
  H      -0.360668     -5.628789      6.303854
  H      -1.030527     -4.006012      6.264177
  H      -3.525029     -5.009972      8.423195
  H      -3.405433     -3.679093      7.265319
  H      -4.547156     -5.027857      6.962249
  H      -3.580047     -7.399484      6.675391
  H      -1.818404     -7.650589      6.628685
  H      -2.590851     -7.116134      8.123942
  N      -4.478584     -2.613003      5.280095
  H      -4.881640     -2.878366      6.184859
  H      -5.138377     -1.938508      4.870735
  H      -3.618793     -2.096176      5.484204
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.993977430510
  N      -3.530847     -3.430038      2.291229
  C      -3.628122     -4.291432      1.113267
  C      -2.961484     -5.634322      1.397025
  N      -3.599978     -6.206984      2.607291
  C      -4.863074     -6.902617      2.259131
  C      -5.790693     -6.853854      3.451916
  N      -5.887936     -5.470034      3.945386
  Mo     -4.107732     -4.508024      3.939029
  N      -2.762191     -5.449816      5.121702
  C      -1.859436     -6.290334      4.314009
  C      -2.680010     -7.114869      3.340999
  H      -1.256185     -6.994949      4.914010
  H      -1.124341     -5.672460      3.757505
  H      -3.291297     -7.830013      3.911727
  H      -2.053360     -7.684459      2.627654
  H      -6.764394     -7.263977      3.129649
  H      -5.422806     -7.544133      4.240013
  H      -5.327774     -6.360794      1.424673
  H      -4.661410     -7.940054      1.929300
  H      -3.194518     -3.863579      0.199040
  H      -4.692465     -4.464134      0.872344
  H      -1.896159     -5.470748      1.619194
  H      -3.038926     -6.348301      0.552072
  C       1.373862      0.253486      1.365240
  C       0.273173     -0.748122      1.716520
  C      -0.783430     -1.005980      0.624684
  C      -1.526582      0.296814      0.278350
  C      -0.089518     -1.489137     -0.660914
  C      -1.766521     -2.164176      0.990430
  C      -2.528762     -2.304429      2.336584
  C      -1.534376     -2.618714      3.486348
  C      -3.295863     -1.000576      2.624352
  C      -7.416911     -2.711374      0.559376
  C      -7.310255     -3.782161      1.640083
  C      -8.608506     -4.115925      2.400438
  C      -9.218321     -2.846128      3.018534
  C      -9.650209     -4.689873      1.420023
  C      -8.374142     -5.229187      3.460883
  C      -7.230878     -5.197427      4.528101
  C      -7.575283     -6.280790      5.577358
  C      -7.226191     -3.868257      5.270876
  C      -0.285957     -2.834822     10.064525
  C      -0.969688     -3.363141      8.801221
  C      -0.393662     -4.669745      8.200606
  C      -0.529745     -5.825024      9.201417
  C       1.104160     -4.466730      7.902779
  C      -1.048509     -4.979061      6.820733
  C      -2.491278     -5.527953      6.588779
  C      -3.548318     -4.699420      7.319783
  C      -2.670040     -6.991446      7.059084
  H       0.964493      1.243417      1.116360
  H       2.051041      0.385852      2.217822
  H       1.980012     -0.081481      0.515521
  H       0.734889     -1.712557      1.986749
  H      -0.238155     -0.391835      2.619939
  H      -2.368623      0.090159     -0.398224
  H      -1.923462      0.805206      1.164170
  H      -0.856605      1.002146     -0.233289
  H       0.529495     -2.377207     -0.465749
  H       0.551050     -0.706557     -1.090150
  H      -0.836132     -1.761252     -1.419866
  H      -2.521338     -2.132294      0.189456
  H      -1.205209     -3.104687      0.850645
  H      -1.143770     -1.712281      3.971574
  H      -0.672735     -3.191611      3.112469
  H      -2.003037     -3.254473      4.261125
  H      -3.960684     -1.129870      3.481783
  H      -2.616376     -0.164116      2.845633
  H      -3.922590     -0.728031      1.760669
  H      -6.441249     -2.567877      0.075129
  H      -8.138686     -2.978357     -0.225141
  H      -7.718130     -1.742220      0.975249
  H      -6.537593     -3.486236      2.363173
  H      -6.939216     -4.713518      1.189445
  H      -9.629923     -2.196252      2.233181
  H     -10.042293     -3.106802      3.698122
  H      -8.485061     -2.257327      3.583839
  H     -10.566391     -4.981519      1.953818
  H      -9.259019     -5.582229      0.910588
  H      -9.930828     -3.953153      0.654891
  H      -8.268626     -6.175245      2.907832
  H      -9.321496     -5.331208      4.017709
  H      -6.747809     -6.371119      6.298321
  H      -7.741191     -7.265184      5.118086
  H      -8.489301     -6.012755      6.127750
  H      -8.242121     -3.610924      5.593580
  H      -6.599029     -3.947167      6.170498
  H      -6.844377     -3.067911      4.633510
  H      -0.297721     -3.577908     10.877323
  H       0.762386     -2.550760      9.883473
  H      -0.810422     -1.939200     10.431751
  H      -0.926696     -2.583943      8.019355
  H      -2.036453     -3.514942      9.024133
  H      -0.233676     -6.779882      8.742803
  H      -1.559424     -5.929075      9.568838
  H       0.119254     -5.661004     10.074173
  H       1.533234     -5.376548      7.455950
  H       1.672993     -4.242199      8.816092
  H       1.256309     -3.638088      7.193212
  H      -0.370298     -5.683660      6.315181
  H      -0.993871     -4.045464      6.235534
  H      -3.540222     -4.917225      8.396651
  H      -3.371143     -3.623411      7.200180
  H      -4.541861     -4.956208      6.921428
  H      -3.645137     -7.362129      6.704927
  H      -1.889015     -7.662105      6.672526
  H      -2.655774     -7.068415      8.151941
  N      -4.478991     -2.626546      5.243949
  H      -4.891917     -2.891184      6.144257
  H      -5.130475     -1.954537      4.821097
  H      -3.619782     -2.105324      5.457685
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.994275448685
  N      -3.526829     -3.434306      2.298585
  C      -3.628082     -4.297225      1.121536
  C      -2.962646     -5.641094      1.405768
  N      -3.598316     -6.210864      2.619672
  C      -4.862408     -6.908658      2.274982
  C      -5.791222     -6.856976      3.467259
  N      -5.888854     -5.470897      3.957655
  Mo     -4.110828     -4.508743      3.948751
  N      -2.762026     -5.445492      5.128812
  C      -1.856115     -6.286543      4.325917
  C      -2.675784     -7.115351      3.355097
  H      -1.252486     -6.987906      4.929701
  H      -1.122325     -5.668541      3.768837
  H      -3.286439     -7.829247      3.927262
  H      -2.049369     -7.685532      2.642727
  H      -6.764163     -7.267546      3.144105
  H      -5.426278     -7.546242      4.258241
  H      -5.326232     -6.368834      1.438053
  H      -4.660100     -7.947314      1.948105
  H      -3.196730     -3.870963      0.205215
  H      -4.692815     -4.469752      0.883609
  H      -1.896679     -5.477645      1.624534
  H      -3.042609     -6.356993      0.563559
  C       1.373035      0.279310      1.292789
  C       0.287689     -0.735600      1.671731
  C      -0.798248     -0.997203      0.601338
  C      -1.561912      0.302666      0.272637
  C      -0.127319     -1.469212     -0.706550
  C      -1.771236     -2.163577      0.985117
  C      -2.528527     -2.302720      2.336453
  C      -1.531852     -2.606572      3.487359
  C      -3.302915     -1.001856      2.620659
  C      -7.360518     -2.728597      0.547594
  C      -7.276440     -3.789828      1.645987
  C      -8.587244     -4.104112      2.397894
  C      -9.190298     -2.822755      3.004579
  C      -9.626335     -4.676190      1.411638
  C      -8.372726     -5.213723      3.468204
  C      -7.232131     -5.189524      4.538498
  C      -7.589418     -6.273164      5.585941
  C      -7.221551     -3.858478      5.281095
  C      -0.314215     -2.871416     10.110065
  C      -0.994031     -3.390797      8.841042
  C      -0.404351     -4.682386      8.219803
  C      -0.525857     -5.854238      9.204486
  C       1.091035     -4.460047      7.921703
  C      -1.057777     -4.977292      6.835574
  C      -2.496061     -5.533176      6.596980
  C      -3.560032     -4.723045      7.335389
  C      -2.661721     -7.002413      7.049608
  H       0.945143      1.267474      1.059463
  H       2.077169      0.412586      2.129934
  H       1.961662     -0.043765      0.420202
  H       0.767864     -1.697049      1.926950
  H      -0.206473     -0.389770      2.593503
  H      -2.421852      0.092111     -0.383882
  H      -1.941429      0.807173      1.169862
  H      -0.908203      1.014622     -0.257869
  H       0.507451     -2.353276     -0.528294
  H       0.497680     -0.679092     -1.151491
  H      -0.892202     -1.744980     -1.450538
  H      -2.532996     -2.139056      0.188410
  H      -1.204644     -3.101421      0.844677
  H      -1.142432     -1.698179      3.969344
  H      -0.670855     -3.180910      3.115490
  H      -1.999806     -3.239234      4.265366
  H      -3.965762     -1.129063      3.483248
  H      -2.626375     -0.162662      2.836258
  H      -3.934424     -0.733812      1.757759
  H      -6.373836     -2.597099      0.077403
  H      -8.070473     -3.000229     -0.249753
  H      -7.666326     -1.748859      0.948088
  H      -6.508631     -3.493803      2.377706
  H      -6.905089     -4.733042      1.207755
  H      -9.584118     -2.169246      2.211253
  H     -10.028201     -3.069472      3.676218
  H      -8.455957     -2.241617      3.578199
  H     -10.550662     -4.957851      1.940462
  H      -9.236449     -5.575775      0.909543
  H      -9.895784     -3.941375      0.639149
  H      -8.274731     -6.165300      2.921729
  H      -9.325395     -5.300491      4.021064
  H      -6.765593     -6.371957      6.308466
  H      -7.761438     -7.254887      5.124267
  H      -8.503416     -6.000451      6.134650
  H      -8.237450     -3.598039      5.607486
  H      -6.591333     -3.938247      6.178304
  H      -6.839712     -3.055716      4.643784
  H      -0.315583     -3.623430     10.912503
  H       0.728506     -2.573747      9.931805
  H      -0.846307     -1.987119     10.490593
  H      -0.963733     -2.601093      8.069845
  H      -2.056508     -3.558834      9.064260
  H      -0.222415     -6.799613      8.731287
  H      -1.553858     -5.973340      9.574820
  H       0.124831     -5.697669     10.077403
  H       1.529134     -5.358879      7.461966
  H       1.660396     -4.242621      8.836474
  H       1.232617     -3.620495      7.222856
  H      -0.374277     -5.670919      6.319626
  H      -1.010860     -4.035265      6.262073
  H      -3.550741     -4.955156      8.408169
  H      -3.393185     -3.645167      7.229138
  H      -4.551732     -4.981408      6.933605
  H      -3.633786     -7.374775      6.692980
  H      -1.877038     -7.660469      6.651503
  H      -2.642476     -7.095503      8.141618
  N      -4.467018     -2.618773      5.234839
  H      -4.879368     -2.870356      6.133742
  H      -5.112658     -1.950198      4.811658
  H      -3.604231     -2.102250      5.440512
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.994491938183
  N      -3.536339     -3.422124      2.312937
  C      -3.642392     -4.269937      1.126480
  C      -2.973363     -5.611846      1.397418
  N      -3.605662     -6.193184      2.606237
  C      -4.863523     -6.899468      2.252733
  C      -5.797977     -6.866688      3.442278
  N      -5.904605     -5.487896      3.950378
  Mo     -4.139820     -4.511670      3.949913
  N      -2.773929     -5.435669      5.119239
  C      -1.860924     -6.258538      4.309341
  C      -2.673422     -7.090943      3.336090
  H      -1.244400     -6.953143      4.905367
  H      -1.141663     -5.626302      3.754682
  H      -3.274492     -7.812743      3.904966
  H      -2.042692     -7.649312      2.621444
  H      -6.767024     -7.278131      3.109901
  H      -5.433225     -7.562658      4.226052
  H      -5.329238     -6.356458      1.419465
  H      -4.652058     -7.932573      1.917329
  H      -3.210704     -3.834288      0.214782
  H      -4.705903     -4.443390      0.886559
  H      -1.909619     -5.444583      1.616510
  H      -3.051497     -6.319714      0.549849
  C       1.405306      0.197690      1.342774
  C       0.292379     -0.782018      1.708015
  C      -0.778553     -1.027043      0.624356
  C      -1.505888      0.284189      0.281393
  C      -0.101913     -1.525142     -0.670507
  C      -1.776449     -2.167239      0.999187
  C      -2.544405     -2.285474      2.344081
  C      -1.554315     -2.568931      3.502219
  C      -3.319318     -0.981701      2.602340
  C      -7.348176     -2.723765      0.576243
  C      -7.282400     -3.795989      1.663758
  C      -8.596363     -4.104635      2.415727
  C      -9.191145     -2.821677      3.030163
  C      -9.640323     -4.664622      1.429232
  C      -8.388021     -5.225144      3.476427
  C      -7.244281     -5.216528      4.541640
  C      -7.602117     -6.318378      5.570214
  C      -7.224084     -3.898040      5.310435
  C      -0.334019     -2.842762     10.086994
  C      -1.012513     -3.371767      8.822357
  C      -0.404598     -4.649900      8.191803
  C      -0.494401     -5.827565      9.175078
  C       1.084229     -4.398483      7.878217
  C      -1.065842     -4.951238      6.812397
  C      -2.496785     -5.529466      6.585319
  C      -3.567351     -4.744401      7.339485
  C      -2.633134     -7.002099      7.033155
  H       1.008150      1.190981      1.097060
  H       2.094760      0.321964      2.188934
  H       1.997157     -0.149700      0.484022
  H       0.742064     -1.750443      1.975274
  H      -0.205049     -0.414386      2.618477
  H      -2.357228      0.089703     -0.385888
  H      -1.885557      0.802245      1.170590
  H      -0.831413      0.974170     -0.240653
  H       0.505152     -2.422584     -0.481672
  H       0.547140     -0.756513     -1.105879
  H      -0.859721     -1.784993     -1.424051
  H      -2.526676     -2.132322      0.196072
  H      -1.227849     -3.114266      0.867203
  H      -1.172056     -1.653542      3.974411
  H      -0.690535     -3.142680      3.139816
  H      -2.020970     -3.197985      4.277245
  H      -3.988244     -1.090301      3.455381
  H      -2.647681     -0.141045      2.811521
  H      -3.935825     -0.728437      1.733778
  H      -6.359207     -2.597414      0.109350
  H      -8.055421     -2.979630     -0.222033
  H      -7.643505     -1.747472      0.983126
  H      -6.512334     -3.516443      2.395297
  H      -6.923168     -4.736456      1.217314
  H      -9.574840     -2.158380      2.240817
  H     -10.034912     -3.065822      3.695754
  H      -8.455895     -2.251796      3.610122
  H     -10.563695     -4.948867      1.959470
  H      -9.255029     -5.561015      0.917504
  H      -9.909391     -3.921540      0.665126
  H      -8.293651     -6.172769      2.920511
  H      -9.340367     -5.313995      4.030031
  H      -6.779101     -6.427696      6.288622
  H      -7.774344     -7.292179      5.092814
  H      -8.515675     -6.057078      6.123889
  H      -8.236705     -3.641840      5.655578
  H      -6.581626     -3.996282      6.196005
  H      -6.844171     -3.082715      4.682456
  H      -0.319760     -3.592650     10.887861
  H       0.700010     -2.530978      9.902683
  H      -0.875454     -1.968038     10.471088
  H      -1.002995     -2.580512      8.053801
  H      -2.067373     -3.559141      9.054053
  H      -0.179118     -6.765654      8.696036
  H      -1.516981     -5.966040      9.556515
  H       0.162999     -5.662096     10.041159
  H       1.534962     -5.287978      7.414363
  H       1.659395     -4.171141      8.787440
  H       1.202151     -3.556207      7.177538
  H      -0.374774     -5.631580      6.287539
  H      -1.040363     -4.006452      6.240678
  H      -3.540560     -4.985374      8.411470
  H      -3.421235     -3.662904      7.237794
  H      -4.560957     -5.018167      6.945796
  H      -3.606522     -7.384248      6.691706
  H      -1.847975     -7.644452      6.615619
  H      -2.590879     -7.103599      8.126080
  N      -4.482609     -2.622474      5.218654
  H      -4.905363     -2.871379      6.111364
  H      -5.111279     -1.942016      4.793903
  H      -3.614614     -2.121466      5.434049
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.994795373635
  N      -3.521397     -3.418305      2.330062
  C      -3.637152     -4.258785      1.139601
  C      -2.972391     -5.604596      1.399386
  N      -3.603425     -6.192016      2.605724
  C      -4.862287     -6.895263      2.250528
  C      -5.795586     -6.868951      3.440458
  N      -5.897273     -5.494069      3.958119
  Mo     -4.133357     -4.516931      3.958232
  N      -2.760978     -5.440080      5.114034
  C      -1.851791     -6.263736      4.301053
  C      -2.669850     -7.093153      3.330099
  H      -1.233572     -6.959272      4.893191
  H      -1.134785     -5.630635      3.744845
  H      -3.270463     -7.814826      3.899721
  H      -2.042812     -7.651308      2.611856
  H      -6.767168     -7.273117      3.104375
  H      -5.434611     -7.572523      4.219130
  H      -5.327619     -6.346938      1.420780
  H      -4.651995     -7.926433      1.909322
  H      -3.206827     -3.819761      0.229078
  H      -4.702009     -4.427576      0.902133
  H      -1.907405     -5.442356      1.616777
  H      -3.055968     -6.306672      0.547510
  C       1.401856      0.222548      1.306114
  C       0.292372     -0.756759      1.689620
  C      -0.778882     -1.027382      0.610294
  C      -1.513608      0.274206      0.245170
  C      -0.099864     -1.541841     -0.676434
  C      -1.771641     -2.169256      1.003156
  C      -2.535570     -2.277080      2.351928
  C      -1.541984     -2.549179      3.509970
  C      -3.314478     -0.974192      2.599267
  C      -7.371484     -2.691693      0.598846
  C      -7.282480     -3.761633      1.686038
  C      -8.597121     -4.106918      2.419026
  C      -9.223953     -2.843797      3.040868
  C      -9.620047     -4.677363      1.413785
  C      -8.378318     -5.232566      3.470332
  C      -7.240568     -5.222840      4.542478
  C      -7.601010     -6.325040      5.567965
  C      -7.225440     -3.906214      5.312923
  C      -0.338650     -2.844735     10.083811
  C      -1.002275     -3.367201      8.808146
  C      -0.408731     -4.663039      8.200787
  C      -0.536884     -5.827519      9.192715
  C       1.087936     -4.442020      7.909141
  C      -1.055201     -4.968890      6.816761
  C      -2.489769     -5.533181      6.581483
  C      -3.557384     -4.732567      7.323879
  C      -2.646594     -7.001390      7.037548
  H       1.000841      1.208904      1.040338
  H       2.090671      0.367412      2.150473
  H       1.995887     -0.137709      0.455592
  H       0.745673     -1.718082      1.975680
  H      -0.206438     -0.374998      2.592312
  H      -2.365310      0.064015     -0.418510
  H      -1.895318      0.805276      1.125505
  H      -0.842510      0.959579     -0.288798
  H       0.512063     -2.432388     -0.472874
  H       0.545519     -0.775912     -1.124906
  H      -0.857148     -1.818470     -1.425689
  H      -2.524567     -2.147760      0.200114
  H      -1.218924     -3.115360      0.881719
  H      -1.159964     -1.629946      3.976073
  H      -0.677853     -3.123745      3.148442
  H      -2.006127     -3.176629      4.287833
  H      -3.972289     -1.070398      3.468727
  H      -2.639940     -0.123586      2.782387
  H      -3.948517     -0.740238      1.731840
  H      -6.377647     -2.532329      0.151491
  H      -8.060022     -2.973574     -0.215137
  H      -7.707754     -1.722321      1.002195
  H      -6.525621     -3.457309      2.429901
  H      -6.889837     -4.695207      1.241878
  H      -9.607115     -2.179544      2.254174
  H     -10.073241     -3.109625      3.689972
  H      -8.507254     -2.268030      3.640809
  H     -10.542757     -4.987619      1.930053
  H      -9.210462     -5.558104      0.894241
  H      -9.898308     -3.931634      0.656761
  H      -8.271124     -6.174620      2.907001
  H      -9.332630     -5.335929      4.017708
  H      -6.783529     -6.429397      6.297478
  H      -7.761527     -7.300405      5.087934
  H      -8.523549     -6.068449      6.111536
  H      -8.239690     -3.650701      5.651856
  H      -6.586956     -4.006214      6.202278
  H      -6.841681     -3.090265      4.690879
  H      -0.364897     -3.588844     10.893254
  H       0.711278     -2.562488      9.921710
  H      -0.865787     -1.950331     10.446032
  H      -0.958674     -2.581306      8.033886
  H      -2.068325     -3.530602      9.018057
  H      -0.232189     -6.776361      8.728246
  H      -1.566382     -5.942763      9.558132
  H       0.108853     -5.665072     10.067253
  H       1.529955     -5.345198      7.463047
  H       1.651132     -4.212999      8.824095
  H       1.232552     -3.610782      7.201733
  H      -0.367092     -5.661448      6.306118
  H      -1.012144     -4.029790      6.238151
  H      -3.543457     -4.967725      8.396476
  H      -3.400349     -3.653624      7.219239
  H      -4.548839     -4.997977      6.923324
  H      -3.625024     -7.374261      6.698746
  H      -1.869985     -7.657204      6.623695
  H      -2.606093     -7.095576      8.130274
  N      -4.460427     -2.629459      5.244193
  H      -4.875457     -2.884458      6.142022
  H      -5.089884     -1.934506      4.831231
  H      -3.588974     -2.138520      5.463225
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.994743703029
  N      -3.489636     -3.438365      2.319280
  C      -3.610917     -4.286448      1.133788
  C      -2.956539     -5.637877      1.399736
  N      -3.594981     -6.219110      2.607431
  C      -4.855866     -6.916473      2.252329
  C      -5.788918     -6.883898      3.442232
  N      -5.882539     -5.507425      3.962509
  Mo     -4.115076     -4.529364      3.952092
  N      -2.743872     -5.449833      5.107596
  C      -1.840398     -6.291126      4.300894
  C      -2.666109     -7.122991      3.337492
  H      -1.228437     -6.988552      4.899680
  H      -1.116765     -5.668107      3.737106
  H      -3.271735     -7.836923      3.915326
  H      -2.042317     -7.692432      2.622002
  H      -6.763047     -7.280253      3.104110
  H      -5.433646     -7.591720      4.220586
  H      -5.318514     -6.366410      1.420842
  H      -4.649472     -7.949996      1.912974
  H      -3.179243     -3.856779      0.219443
  H      -4.678223     -4.450897      0.898744
  H      -1.889474     -5.482525      1.617846
  H      -3.043987     -6.342164      0.548946
  C       1.378413      0.298153      1.261557
  C       0.291861     -0.709428      1.656249
  C      -0.780618     -1.005492      0.581681
  C      -1.547540      0.282872      0.213470
  C      -0.092389     -1.506720     -0.706260
  C      -1.752401     -2.168601      0.982365
  C      -2.517723     -2.282787      2.331248
  C      -1.521314     -2.536059      3.493029
  C      -3.316002     -0.986722      2.566976
  C      -7.361456     -2.681865      0.613157
  C      -7.283055     -3.768834      1.680283
  C      -8.582692     -4.088189      2.440237
  C      -9.162988     -2.816312      3.078923
  C      -9.637907     -4.623600      1.455597
  C      -8.369811     -5.224702      3.481809
  C      -7.227713     -5.236446      4.550568
  C      -7.589287     -6.343751      5.569557
  C      -7.208393     -3.929377      5.333324
  C      -0.377545     -2.847211     10.099292
  C      -1.019473     -3.368073      8.810693
  C      -0.430758     -4.677200      8.227263
  C      -0.593869     -5.829809      9.226468
  C       1.073198     -4.477125      7.965799
  C      -1.053304     -4.988902      6.834080
  C      -2.488634     -5.541779      6.578821
  C      -3.560486     -4.729764      7.305386
  C      -2.665166     -7.009048      7.033537
  H       0.950281      1.276708      0.992158
  H       2.069537      0.460423      2.103540
  H       1.979908     -0.049713      0.408897
  H       0.771479     -1.661167      1.945382
  H      -0.214332     -0.337437      2.560092
  H      -2.400999      0.053204     -0.445093
  H      -1.937392      0.809001      1.094789
  H      -0.891373      0.983791     -0.328953
  H       0.542790     -2.384486     -0.500035
  H       0.535296     -0.725267     -1.162141
  H      -0.847813     -1.801895     -1.452247
  H      -2.506493     -2.162465      0.177394
  H      -1.181506     -3.107513      0.867693
  H      -1.144399     -1.609906      3.951615
  H      -0.653391     -3.110547      3.137048
  H      -1.987267     -3.159712      4.274405
  H      -3.971701     -1.083411      3.439484
  H      -2.651746     -0.123656      2.738697
  H      -3.958246     -0.768194      1.696824
  H      -6.379751     -2.542217      0.144502
  H      -8.072828     -2.928649     -0.181122
  H      -7.654400     -1.715769      1.034072
  H      -6.503569     -3.500888      2.401874
  H      -6.935901     -4.699901      1.217810
  H      -9.542461     -2.134652      2.305984
  H     -10.003842     -3.065853      3.738977
  H      -8.422913     -2.266172      3.667815
  H     -10.554318     -4.915141      1.987968
  H      -9.262053     -5.508314      0.923696
  H      -9.912912     -3.865049      0.709703
  H      -8.279210     -6.163626      2.913386
  H      -9.320248     -5.318778      4.033715
  H      -6.772060     -6.455781      6.299708
  H      -7.752462     -7.315487      5.084463
  H      -8.510475     -6.087271      6.113660
  H      -8.218570     -3.680818      5.683139
  H      -6.559599     -4.036559      6.215548
  H      -6.835997     -3.107656      4.716937
  H      -0.439775     -3.585833     10.915502
  H       0.684816     -2.585838      9.962062
  H      -0.897600     -1.938237     10.439900
  H      -0.945768     -2.587192      8.031773
  H      -2.094991     -3.515259      8.996912
  H      -0.293013     -6.787719      8.776785
  H      -1.631036     -5.927619      9.572417
  H       0.036875     -5.666585     10.112030
  H       1.513585     -5.391034      7.538217
  H       1.618801     -4.244404      8.889995
  H       1.242799     -3.654739      7.253784
  H      -0.363091     -5.691427      6.341306
  H      -0.991390     -4.054555      6.250229
  H      -3.567891     -4.964230      8.376843
  H      -3.392705     -3.652161      7.204753
  H      -4.544784     -4.985976      6.888235
  H      -3.644284     -7.372251      6.686954
  H      -1.892287     -7.675206      6.626357
  H      -2.635520     -7.102094      8.124358
  N      -4.451633     -2.640518      5.218542
  H      -4.850988     -2.882732      6.127327
  H      -5.091930     -1.958939      4.814211
  H      -3.586152     -2.145641      5.415065
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.995050832565
  N      -3.490074     -3.438510      2.321966
  C      -3.620032     -4.288761      1.137835
  C      -2.973767     -5.645824      1.402341
  N      -3.614523     -6.226113      2.610675
  C      -4.878315     -6.917389      2.256978
  C      -5.809000     -6.882905      3.448708
  N      -5.897096     -5.505960      3.970488
  Mo     -4.126091     -4.528969      3.955523
  N      -2.755878     -5.454926      5.104371
  C      -1.857015     -6.303510      4.298805
  C      -2.688853     -7.134604      3.339662
  H      -1.247112     -7.001672      4.900014
  H      -1.131575     -5.684690      3.730839
  H      -3.297485     -7.844482      3.920832
  H      -2.069159     -7.709052      2.623240
  H      -6.784960     -7.274692      3.111182
  H      -5.456086     -7.593297      4.226022
  H      -5.339689     -6.363720      1.427166
  H      -4.676369     -7.951588      1.915512
  H      -3.189741     -3.863681      0.220915
  H      -4.689751     -4.447406      0.906772
  H      -1.904887     -5.497099      1.619494
  H      -3.066339     -6.348902      0.550497
  C       1.385651      0.288975      1.310797
  C       0.292498     -0.714623      1.690225
  C      -0.766739     -1.003663      0.604058
  C      -1.524401      0.288694      0.232892
  C      -0.065361     -1.503994     -0.675828
  C      -1.745398     -2.163600      0.989811
  C      -2.520877     -2.279116      2.332324
  C      -1.529214     -2.523938      3.498832
  C      -3.324690     -0.984962      2.563011
  C      -7.347699     -2.701405      0.606282
  C      -7.275469     -3.776535      1.693306
  C      -8.587263     -4.095057      2.435808
  C      -9.181872     -2.821550      3.062695
  C      -9.626999     -4.639567      1.435845
  C      -8.383071     -5.225033      3.487549
  C      -7.242971     -5.233421      4.558632
  C      -7.602979     -6.338559      5.580944
  C      -7.229491     -3.922924      5.336789
  C      -0.350714     -2.828420     10.065509
  C      -1.009211     -3.363772      8.792047
  C      -0.415731     -4.668955      8.202882
  C      -0.552166     -5.820086      9.210322
  C       1.084422     -4.455295      7.918413
  C      -1.054866     -4.988588      6.816307
  C      -2.492513     -5.545078      6.575542
  C      -3.560314     -4.737852      7.314177
  C      -2.659788     -7.014532      7.025245
  H       0.964335      1.269771      1.037839
  H       2.065659      0.447568      2.160315
  H       1.996239     -0.060491      0.465742
  H       0.765648     -1.668781      1.982356
  H      -0.222815     -0.342369      2.588264
  H      -2.371042      0.064869     -0.434354
  H      -1.921224      0.813945      1.111687
  H      -0.860321      0.988181     -0.300125
  H       0.563429     -2.385237     -0.465219
  H       0.570177     -0.724199     -1.121088
  H      -0.811676     -1.793359     -1.431126
  H      -2.491076     -2.149151      0.179191
  H      -1.177222     -3.104577      0.875236
  H      -1.158647     -1.595785      3.957169
  H      -0.658219     -3.098226      3.149447
  H      -1.998858     -3.144448      4.278326
  H      -3.994201     -1.085583      3.417068
  H      -2.671152     -0.125533      2.752832
  H      -3.947653     -0.759807      1.688115
  H      -6.353349     -2.556796      0.160237
  H      -8.039385     -2.968794     -0.208502
  H      -7.667142     -1.727417      1.010334
  H      -6.508006     -3.493075      2.430408
  H      -6.909167     -4.717042      1.245289
  H      -9.547761     -2.140225      2.279766
  H     -10.037038     -3.069667      3.709029
  H      -8.451318     -2.270557      3.667021
  H     -10.551663     -4.931120      1.956399
  H      -9.238570     -5.526720      0.912935
  H      -9.894822     -3.885335      0.680484
  H      -8.292828     -6.168642      2.925921
  H      -9.336441     -5.311107      4.036703
  H      -6.785616     -6.450110      6.311105
  H      -7.766518     -7.312109      5.098750
  H      -8.523274     -6.079444      6.124676
  H      -8.239371     -3.683749      5.693746
  H      -6.571911     -4.019752      6.214286
  H      -6.874198     -3.097606      4.715619
  H      -0.387900     -3.562240     10.884480
  H       0.702645     -2.555005      9.907991
  H      -0.875030     -1.925121     10.413236
  H      -0.960158     -2.586723      8.008592
  H      -2.077047     -3.522350      8.999253
  H      -0.249810     -6.776956      8.759216
  H      -1.584268     -5.926159      9.574432
  H       0.092247     -5.648134     10.085778
  H       1.527692     -5.366431      7.487425
  H       1.642541     -4.214090      8.835226
  H       1.236224     -3.633688      7.199846
  H      -0.366570     -5.690295      6.317181
  H      -1.002558     -4.055728      6.228337
  H      -3.558185     -4.975802      8.386716
  H      -3.395209     -3.659523      7.214670
  H      -4.549651     -4.995084      6.903761
  H      -3.642530     -7.378652      6.686254
  H      -1.888059     -7.676393      6.605525
  H      -2.618158     -7.113380      8.116221
  N      -4.462215     -2.636133      5.209925
  H      -4.893417     -2.885631      6.103932
  H      -5.075534     -1.931612      4.782638
  H      -3.582693     -2.149226      5.442266
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.995277198576
  N      -3.497382     -3.432686      2.338389
  C      -3.625917     -4.270119      1.146348
  C      -2.974607     -5.624010      1.401057
  N      -3.614294     -6.216703      2.602502
  C      -4.872766     -6.912310      2.238697
  C      -5.809322     -6.893131      3.426471
  N      -5.904918     -5.523289      3.960651
  Mo     -4.141720     -4.536084      3.957336
  N      -2.764557     -5.454795      5.101293
  C      -1.858990     -6.288127      4.291705
  C      -2.682933     -7.120763      3.327607
  H      -1.240817     -6.981104      4.887890
  H      -1.143046     -5.658455      3.728739
  H      -3.284983     -7.837868      3.903070
  H      -2.059208     -7.684691      2.609662
  H      -6.782612     -7.285423      3.082233
  H      -5.456270     -7.608634      4.198059
  H      -5.333729     -6.354825      1.412212
  H      -4.664073     -7.941518      1.889190
  H      -3.192848     -3.835251      0.234822
  H      -4.693839     -4.429405      0.910009
  H      -1.908443     -5.472160      1.622155
  H      -3.062336     -6.319312      0.543414
  C       1.413506      0.224221      1.298985
  C       0.297853     -0.745041      1.690805
  C      -0.765940     -1.030683      0.607790
  C      -1.499570      0.266189      0.222632
  C      -0.075780     -1.558902     -0.667760
  C      -1.760723     -2.170301      1.004048
  C      -2.534682     -2.271060      2.348611
  C      -1.545135     -2.506957      3.517408
  C      -3.340582     -0.978873      2.574351
  C      -7.315294     -2.648126      0.665788
  C      -7.255390     -3.741956      1.728732
  C      -8.581206     -4.083362      2.445759
  C      -9.195866     -2.826001      3.090171
  C      -9.604512     -4.618085      1.420254
  C      -8.384656     -5.232655      3.476995
  C      -7.248790     -5.259178      4.551654
  C      -7.616813     -6.384553      5.549557
  C      -7.229881     -3.962805      5.356330
  C      -0.377248     -2.802413     10.051653
  C      -1.033724     -3.349746      8.783372
  C      -0.421407     -4.642646      8.187920
  C      -0.531899     -5.799426      9.193651
  C       1.073345     -4.403254      7.893038
  C      -1.063712     -4.968462      6.804479
  C      -2.494141     -5.544886      6.571269
  C      -3.569371     -4.754597      7.314788
  C      -2.638155     -7.014896      7.024751
  H       1.017388      1.206667      1.010215
  H       2.094219      0.383557      2.147657
  H       2.015651     -0.154218      0.461369
  H       0.747125     -1.702456      1.997075
  H      -0.207302     -0.345844      2.582928
  H      -2.347253      0.048708     -0.443851
  H      -1.887301      0.807272      1.094592
  H      -0.824756      0.945418     -0.315035
  H       0.533933     -2.448075     -0.449196
  H       0.574638     -0.798288     -1.118757
  H      -0.826875     -1.842134     -1.421075
  H      -2.505881     -2.154498      0.193991
  H      -1.205687     -3.117376      0.894610
  H      -1.180976     -1.575178      3.971220
  H      -0.670939     -3.077881      3.173277
  H      -2.011724     -3.126747      4.297166
  H      -3.998906     -1.073530      3.446122
  H      -2.683642     -0.112923      2.743510
  H      -3.979788     -0.768038      1.702392
  H      -6.312659     -2.489886      0.236067
  H      -7.994146     -2.901943     -0.162351
  H      -7.645417     -1.687003      1.085937
  H      -6.500028     -3.467993      2.482887
  H      -6.873892     -4.668574      1.266010
  H      -9.552183     -2.132379      2.313416
  H     -10.063649     -3.093438      3.717570
  H      -8.478204     -2.280061      3.719656
  H     -10.535932     -4.928132      1.923365
  H      -9.201494     -5.491955      0.883842
  H      -9.868027     -3.852029      0.676999
  H      -8.289735     -6.165320      2.896344
  H      -9.342956     -5.332359      4.020072
  H      -6.802015     -6.512145      6.276722
  H      -7.783153     -7.347361      5.047940
  H      -8.537684     -6.135655      6.097524
  H      -8.241125     -3.724292      5.716403
  H      -6.576791     -4.081155      6.232968
  H      -6.864424     -3.125963      4.751882
  H      -0.393380     -3.534834     10.869255
  H       0.665977     -2.509161      9.886371
  H      -0.915188     -1.911671     10.404247
  H      -1.005230     -2.572574      8.000560
  H      -2.094404     -3.527314      8.998596
  H      -0.214322     -6.748877      8.738792
  H      -1.560799     -5.925434      9.562613
  H       0.113324     -5.618901     10.066229
  H       1.528972     -5.305415      7.458519
  H       1.633972     -4.154626      8.806184
  H       1.206080     -3.578525      7.173944
  H      -0.367651     -5.659474      6.300667
  H      -1.028150     -4.034162      6.216646
  H      -3.552305     -4.990274      8.389779
  H      -3.423368     -3.672728      7.209139
  H      -4.559782     -5.031278      6.913069
  H      -3.616831     -7.392594      6.692344
  H      -1.860881     -7.664665      6.602873
  H      -2.588258     -7.112649      8.116771
  N      -4.472936     -2.647018      5.222791
  H      -4.890594     -2.893734      6.122118
  H      -5.093127     -1.946959      4.808884
  H      -3.595809     -2.162261      5.440643
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5660.656567488038
  N      -3.479317     -3.439717      2.335712
  C      -3.609430     -4.276941      1.143736
  C      -2.961883     -5.631448      1.400877
  N      -3.606087     -6.222422      2.600957
  C      -4.864083     -6.916551      2.233199
  C      -5.805697     -6.898332      3.417965
  N      -5.900670     -5.530182      3.956326
  Mo     -4.138484     -4.539566      3.952143
  N      -2.761401     -5.452308      5.098563
  C      -1.854561     -6.289454      4.293312
  C      -2.677084     -7.125319      3.330692
  H      -1.236861     -6.979813      4.892723
  H      -1.138289     -5.661319      3.728937
  H      -3.280876     -7.839789      3.907793
  H      -2.052565     -7.692393      2.615906
  H      -6.779145     -7.286746      3.069331
  H      -5.456849     -7.617155      4.188513
  H      -5.321712     -6.357434      1.405778
  H      -4.655232     -7.945565      1.882932
  H      -3.173034     -3.844926      0.232576
  H      -4.677183     -4.433546      0.905109
  H      -1.896122     -5.481924      1.624085
  H      -3.049283     -6.326660      0.543173
  C       1.412342      0.246293      1.286318
  C       0.304754     -0.732227      1.682285
  C      -0.761039     -1.024079      0.602195
  C      -1.508814      0.268511      0.222914
  C      -0.070036     -1.543443     -0.677554
  C      -1.747598     -2.171213      1.000229
  C      -2.526864     -2.269788      2.340954
  C      -1.540912     -2.487634      3.515995
  C      -3.343094     -0.982094      2.549822
  C      -7.336129     -2.642524      0.669574
  C      -7.267993     -3.739615      1.729836
  C      -8.585504     -4.083771      2.456774
  C      -9.195091     -2.827995      3.107904
  C      -9.616313     -4.615874      1.439963
  C      -8.381450     -5.236611      3.482291
  C      -7.242171     -5.267593      4.551764
  C      -7.607767     -6.395539      5.546939
  C      -7.218731     -3.975166      5.362930
  C      -0.367676     -2.802845     10.050505
  C      -1.020145     -3.341524      8.775351
  C      -0.429070     -4.652214      8.196780
  C      -0.577504     -5.798515      9.206780
  C       1.072765     -4.447150      7.919644
  C      -1.062130     -4.977723      6.810065
  C      -2.496943     -5.539651      6.570230
  C      -3.568735     -4.736815      7.305080
  C      -2.657488     -7.006277      7.030199
  H       1.006862      1.226126      0.996822
  H       2.093901      0.410774      2.133818
  H       2.016924     -0.127827      0.447573
  H       0.763423     -1.686750      1.987329
  H      -0.201720     -0.337418      2.576422
  H      -2.356719      0.046077     -0.442190
  H      -1.900570      0.802335      1.098390
  H      -0.841043      0.957136     -0.314512
  H       0.547709     -2.429446     -0.462765
  H       0.573805     -0.776684     -1.129482
  H      -0.821942     -1.829363     -1.429383
  H      -2.489919     -2.164024      0.187218
  H      -1.185631     -3.115277      0.898199
  H      -1.183995     -1.548463      3.961446
  H      -0.662668     -3.057488      3.181595
  H      -2.007750     -3.103301      4.298788
  H      -4.006202     -1.074665      3.413416
  H      -2.696158     -0.109135      2.716941
  H      -3.974312     -0.783609      1.672970
  H      -6.337951     -2.480682      0.235122
  H      -8.018514     -2.896313     -0.154469
  H      -7.664535     -1.682179      1.092500
  H      -6.507308     -3.466223      2.477651
  H      -6.891389     -4.665664      1.264073
  H      -9.559708     -2.134493      2.337938
  H     -10.053411     -3.096871      3.742036
  H      -8.474694     -2.281998      3.728879
  H     -10.541306     -4.927837      1.950089
  H      -9.218177     -5.487835      0.897907
  H      -9.886943     -3.847657      0.702153
  H      -8.289616     -6.167792      2.898113
  H      -9.335838     -5.338413      4.029521
  H      -6.791809     -6.526053      6.272514
  H      -7.775857     -7.357439      5.043709
  H      -8.527172     -6.146650      6.097100
  H      -8.227476     -3.739516      5.731474
  H      -6.559068     -4.097596      6.234202
  H      -6.858820     -3.134773      4.760450
  H      -0.415856     -3.531244     10.873632
  H       0.688549     -2.536884      9.899730
  H      -0.888751     -1.894581     10.388223
  H      -0.962240     -2.568801      7.988357
  H      -2.089849     -3.494080      8.976156
  H      -0.273733     -6.757313      8.761918
  H      -1.612456     -5.900423      9.561237
  H       0.058572     -5.625504     10.086787
  H       1.514735     -5.362601      7.498035
  H       1.625385     -4.202031      8.837161
  H       1.232120     -3.631767      7.197064
  H      -0.371349     -5.680755      6.316912
  H      -1.009797     -4.047999      6.217388
  H      -3.564510     -4.971524      8.378089
  H      -3.410354     -3.657822      7.202099
  H      -4.555815     -5.002285      6.895156
  H      -3.638696     -7.377042      6.697315
  H      -1.885492     -7.666796      6.614585
  H      -2.612084     -7.097344      8.122073
  N      -4.468838     -2.647999      5.207977
  H      -4.891641     -2.890303      6.105893
  H      -5.082685     -1.944921      4.791145
  H      -3.590096     -2.167859      5.426446
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.992375562521
  N      -3.405725     -3.471752      2.313758
  C      -3.542073     -4.317966      1.127855
  C      -2.909308     -5.674213      1.397812
  N      -3.569439     -6.253950      2.595828
  C      -4.829451     -6.939340      2.221047
  C      -5.785687     -6.916480      3.398651
  N      -5.876629     -5.550787      3.944620
  Mo     -4.110239     -4.552552      3.928717
  N      -2.742289     -5.453624      5.086037
  C      -1.831947     -6.309752      4.299488
  C      -2.651125     -7.155121      3.342021
  H      -1.220334     -6.992306      4.913076
  H      -1.109520     -5.691275      3.729912
  H      -3.263495     -7.858680      3.925171
  H      -2.025115     -7.735843      2.638428
  H      -6.760958     -7.293066      3.041062
  H      -5.447869     -7.642651      4.167955
  H      -5.275753     -6.376142      1.389411
  H      -4.624854     -7.970472      1.871492
  H      -3.097066     -3.902543      0.214266
  H      -4.609464     -4.465340      0.884714
  H      -1.844337     -5.534133      1.626363
  H      -2.997574     -6.372287      0.541862
  C       1.380101      0.370010      1.233271
  C       0.318349     -0.662736      1.642875
  C      -0.740698     -1.001025      0.567534
  C      -1.558989      0.261330      0.197164
  C      -0.028928     -1.483155     -0.716753
  C      -1.685618     -2.186124      0.972131
  C      -2.484089     -2.278065      2.297555
  C      -1.514824     -2.425782      3.497411
  C      -3.333610     -1.006685      2.437261
  C      -7.424388     -2.602828      0.690377
  C      -7.322458     -3.720836      1.732450
  C      -8.600205     -4.074778      2.502904
  C      -9.184736     -2.824185      3.179868
  C      -9.663741     -4.595475      1.527238
  C      -8.364437     -5.240364      3.506777
  C      -7.210310     -5.289484      4.554498
  C      -7.567574     -6.420686      5.546403
  C      -7.171952     -4.010974      5.385758
  C      -0.359338     -2.830624     10.072759
  C      -0.989875     -3.334651      8.767111
  C      -0.464122     -4.694164      8.237426
  C      -0.743051     -5.809421      9.242890
  C       1.054331     -4.595487      8.038120
  C      -1.053369     -5.013853      6.835172
  C      -2.501131     -5.523515      6.564816
  C      -3.562974     -4.674156      7.259945
  C      -2.720552     -6.975040      7.053163
  H       0.923816      1.332940      0.934348
  H       2.056872      0.567203      2.079572
  H       2.005473      0.021617      0.395476
  H       0.828026     -1.596778      1.952275
  H      -0.207008     -0.290924      2.537804
  H      -2.402057      0.002937     -0.465034
  H      -1.976792      0.765922      1.080706
  H      -0.926063      0.993913     -0.340851
  H       0.631634     -2.345252     -0.503631
  H       0.580865     -0.684995     -1.173876
  H      -0.772951     -1.797236     -1.466008
  H      -2.418544     -2.215420      0.149006
  H      -1.091923     -3.115226      0.898471
  H      -1.187835     -1.457724      3.910853
  H      -0.619778     -2.990476      3.204404
  H      -1.986669     -3.022493      4.293973
  H      -4.016544     -1.090840      3.264545
  H      -2.724203     -0.107450      2.596107
  H      -3.928992     -0.857250      1.541192
  H      -6.449967     -2.432410      0.228571
  H      -8.131178     -2.844237     -0.110357
  H      -7.731480     -1.645193      1.132795
  H      -6.536512     -3.458187      2.450585
  H      -6.973934     -4.643468      1.249128
  H      -9.584850     -2.132196      2.439710
  H      -9.999228     -3.096686      3.843023
  H      -8.452712     -2.278775      3.760993
  H     -10.559939     -4.909359      2.068095
  H      -9.290741     -5.462605      0.965574
  H      -9.962251     -3.820089      0.810171
  H      -8.290541     -6.167368      2.911476
  H      -9.300035     -5.345257      4.073266
  H      -6.745117     -6.564331      6.265678
  H      -7.749075     -7.381112      5.042993
  H      -8.478375     -6.162334      6.106283
  H      -8.172499     -3.784014      5.777279
  H      -6.494490     -4.146937      6.243191
  H      -6.831157     -3.160478      4.792540
  H      -0.510354     -3.550774     10.904919
  H       0.735349     -2.645988      9.978098
  H      -0.828963     -1.873777     10.370252
  H      -0.834166     -2.574934      7.974162
  H      -2.086544     -3.410266      8.912181
  H      -0.481102     -6.792263      8.822655
  H      -1.794732     -5.836202      9.536475
  H      -0.148724     -5.667426     10.153931
  H       1.455544     -5.547295      7.653493
  H       1.568118     -4.368402      8.975949
  H       1.304607     -3.807592      7.318429
  H      -0.382400     -5.759057      6.382879
  H      -0.936675     -4.101507      6.229542
  H      -3.607274     -4.895912      8.324869
  H      -3.363847     -3.607253      7.160050
  H      -4.532363     -4.905928      6.819815
  H      -3.706323     -7.326455      6.711956
  H      -1.962524     -7.674122      6.671931
  H      -2.700422     -7.034647      8.143975
  N      -4.450543     -2.647461      5.146139
  H      -4.886176     -2.868271      6.042401
  H      -5.051204     -1.943074      4.715688
  H      -3.569753     -2.173245      5.357260
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.995484940373
  N      -3.465242     -3.446327      2.342227
  C      -3.603122     -4.287490      1.151650
  C      -2.964179     -5.647919      1.406496
  N      -3.610564     -6.238065      2.606969
  C      -4.870736     -6.926158      2.242056
  C      -5.811520     -6.905790      3.427466
  N      -5.905235     -5.537269      3.965616
  Mo     -4.133313     -4.545509      3.955143
  N      -2.762355     -5.465661      5.099629
  C      -1.859153     -6.312417      4.297270
  C      -2.686469     -7.146012      3.336944
  H      -1.246631     -7.005150      4.901010
  H      -1.136427     -5.690761      3.729932
  H      -3.295234     -7.856193      3.916841
  H      -2.064952     -7.720067      2.622391
  H      -6.785633     -7.290833      3.077811
  H      -5.463478     -7.627014      4.197039
  H      -5.327496     -6.364915      1.415363
  H      -4.666452     -7.956845      1.890745
  H      -3.167116     -3.861513      0.238059
  H      -4.672938     -4.436541      0.915070
  H      -1.896053     -5.506193      1.627790
  H      -3.057793     -6.341767      0.546525
  C       1.405773      0.281216      1.293349
  C       0.299068     -0.699792      1.692323
  C      -0.754013     -1.012841      0.606382
  C      -1.504730      0.271338      0.203951
  C      -0.047130     -1.540973     -0.658218
  C      -1.735989     -2.165577      1.007315
  C      -2.525072     -2.266224      2.344536
  C      -1.543902     -2.462893      3.529065
  C      -3.360826     -0.987052      2.546291
  C      -7.331730     -2.649047      0.657396
  C      -7.269182     -3.753047      1.716701
  C      -8.582692     -4.081320      2.449250
  C      -9.173377     -2.820449      3.103350
  C      -9.622094     -4.596524      1.435182
  C      -8.388648     -5.235179      3.478115
  C      -7.252291     -5.271616      4.553881
  C      -7.623928     -6.391452      5.557108
  C      -7.239999     -3.975012      5.357053
  C      -0.350836     -2.795830     10.032265
  C      -1.009990     -3.346490      8.764867
  C      -0.417076     -4.659122      8.191763
  C      -0.554801     -5.798535      9.212238
  C       1.083771     -4.450937      7.905573
  C      -1.056982     -4.992680      6.807715
  C      -2.495311     -5.551068      6.571533
  C      -3.563470     -4.744145      7.309811
  C      -2.659267     -7.020077      7.024041
  H       0.998265      1.256058      0.982838
  H       2.075984      0.462023      2.146509
  H       2.023124     -0.102096      0.468813
  H       0.761818     -1.648054      2.016484
  H      -0.219210     -0.295943      2.574261
  H      -2.345286      0.036084     -0.467520
  H      -1.906560      0.811478      1.068412
  H      -0.834788      0.959209     -0.334196
  H       0.574128     -2.420626     -0.425544
  H       0.597266     -0.773686     -1.112761
  H      -0.789254     -1.840914     -1.414224
  H      -2.473465     -2.169411      0.188634
  H      -1.165165     -3.107293      0.915578
  H      -1.202936     -1.514126      3.968048
  H      -0.654531     -3.027690      3.209868
  H      -2.014507     -3.071520      4.317372
  H      -4.025113     -1.088954      3.412349
  H      -2.727371     -0.104029      2.712170
  H      -3.997012     -0.800987      1.665080
  H      -6.338382     -2.499027      0.215377
  H      -8.023211     -2.888249     -0.162806
  H      -7.643358     -1.685472      1.086699
  H      -6.502876     -3.493664      2.460485
  H      -6.908274     -4.682214      1.247466
  H      -9.532501     -2.117476      2.335983
  H     -10.031689     -3.080995      3.739635
  H      -8.443549     -2.287763      3.723087
  H     -10.548113     -4.894743      1.947922
  H      -9.237931     -5.473045      0.892726
  H      -9.885158     -3.823573      0.697037
  H      -8.305145     -6.167999      2.896449
  H      -9.343969     -5.324723      4.024834
  H      -6.810058     -6.522876      6.292739
  H      -7.793092     -7.357842      5.059480
  H      -8.547240     -6.130396      6.100728
  H      -8.251614     -3.742900      5.716026
  H      -6.585174     -4.088332      6.236304
  H      -6.887248     -3.137542      4.752870
  H      -0.388250     -3.520379     10.860558
  H       0.703296     -2.523273      9.872353
  H      -0.875794     -1.888486     10.368925
  H      -0.960508     -2.579022      7.971593
  H      -2.078200     -3.502507      8.974032
  H      -0.249087     -6.759508      8.772309
  H      -1.588488     -5.901986      9.573795
  H       0.086262     -5.616739     10.088658
  H       1.527019     -5.367957      7.487101
  H       1.640728     -4.198507      8.820373
  H       1.237403     -3.638892      7.176211
  H      -0.368375     -5.699351      6.314804
  H      -1.004573     -4.065470      6.210257
  H      -3.557760     -4.976990      8.383396
  H      -3.401697     -3.666023      7.205620
  H      -4.552480     -5.006636      6.902034
  H      -3.643116     -7.385809      6.687903
  H      -1.886502     -7.684236      6.606029
  H      -2.615677     -7.114860      8.115752
  N      -4.488133     -2.647642      5.208074
  H      -4.914894     -2.885441      6.107877
  H      -5.103873     -1.947271      4.780936
  H      -3.612954     -2.159416      5.426358
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.995379344683
  N      -3.450758     -3.443070      2.364617
  C      -3.588260     -4.258530      1.158318
  C      -2.956073     -5.623201      1.404040
  N      -3.613725     -6.225531      2.591166
  C      -4.868024     -6.910824      2.199124
  C      -5.824581     -6.913855      3.371112
  N      -5.920778     -5.559669      3.936574
  Mo     -4.162927     -4.555666      3.948703
  N      -2.782252     -5.455814      5.093161
  C      -1.874409     -6.297621      4.292427
  C      -2.694554     -7.132865      3.326860
  H      -1.258379     -6.986056      4.895468
  H      -1.157010     -5.670841      3.728867
  H      -3.305495     -7.843317      3.901085
  H      -2.068494     -7.703893      2.617262
  H      -6.796348     -7.286903      3.000430
  H      -5.490425     -7.652814      4.129557
  H      -5.315327     -6.335997      1.376763
  H      -4.657463     -7.933317      1.832634
  H      -3.136248     -3.820801      0.256342
  H      -4.656866     -4.397731      0.906255
  H      -1.890362     -5.486247      1.637138
  H      -3.043641     -6.305347      0.536651
  C       1.473889      0.198476      1.308974
  C       0.347889     -0.750576      1.714926
  C      -0.730950     -1.024484      0.642364
  C      -1.462507      0.278175      0.272668
  C      -0.058186     -1.551144     -0.647903
  C      -1.726409     -2.160460      1.043807
  C      -2.532967     -2.247655      2.370247
  C      -1.566087     -2.425112      3.564159
  C      -3.381009     -0.974350      2.552151
  C      -7.349235     -2.631586      0.706314
  C      -7.277291     -3.739060      1.754859
  C      -8.599643     -4.098316      2.471213
  C      -9.219377     -2.855943      3.142145
  C      -9.624710     -4.618850      1.439321
  C      -8.396189     -5.267352      3.477424
  C      -7.255609     -5.312139      4.543548
  C      -7.616223     -6.462764      5.513419
  C      -7.227042     -4.034266      5.380779
  C      -0.308960     -2.717933      9.945952
  C      -0.972467     -3.284001      8.690756
  C      -0.422761     -4.634085      8.164003
  C      -0.604279     -5.733545      9.220273
  C       1.085418     -4.487336      7.875982
  C      -1.069477     -4.990820      6.789369
  C      -2.513264     -5.537964      6.564734
  C      -3.569087     -4.713796      7.299524
  C      -2.693961     -6.999087      7.034682
  H       1.088747      1.181303      1.010017
  H       2.158128      0.357557      2.155612
  H       2.070903     -0.198407      0.473491
  H       0.789100     -1.711077      2.020697
  H      -0.144763     -0.339699      2.611964
  H      -2.311038      0.071299     -0.394386
  H      -1.848758      0.812271      1.153044
  H      -0.787110      0.959041     -0.259843
  H       0.545728     -2.448539     -0.442838
  H       0.595988     -0.796294     -1.100050
  H      -0.820311     -1.818745     -1.396995
  H      -2.451368     -2.165332      0.217446
  H      -1.163845     -3.105813      0.965097
  H      -1.234385     -1.471241      3.992001
  H      -0.673672     -2.989576      3.259757
  H      -2.036043     -3.029217      4.348357
  H      -4.057444     -1.073497      3.404409
  H      -2.760804     -0.090085      2.725271
  H      -3.997403     -0.793334      1.664915
  H      -6.346912     -2.454017      0.282109
  H      -8.021585     -2.884947     -0.128319
  H      -7.692798     -1.679468      1.138268
  H      -6.521628     -3.466023      2.511608
  H      -6.889478     -4.658527      1.280749
  H      -9.585317     -2.151639      2.381206
  H     -10.081621     -3.141531      3.769652
  H      -8.503310     -2.313122      3.777367
  H     -10.552074     -4.946602      1.940780
  H      -9.219152     -5.478929      0.881635
  H      -9.897533     -3.838865      0.714919
  H      -8.301012     -6.187927      2.876066
  H      -9.352572     -5.382327      4.022247
  H      -6.797415     -6.610799      6.226874
  H      -7.790044     -7.412856      4.990884
  H      -8.529030     -6.226007      6.075709
  H      -8.231288     -3.813903      5.773087
  H      -6.551361     -4.169236      6.235782
  H      -6.883616     -3.176804      4.788046
  H      -0.387957     -3.408977     10.796167
  H       0.755229     -2.496448      9.791794
  H      -0.799548     -1.778951     10.241626
  H      -0.887664     -2.544108      7.876910
  H      -2.046014     -3.394343      8.892711
  H      -0.324567     -6.716632      8.815659
  H      -1.642712     -5.794937      9.575495
  H       0.034310     -5.541018     10.095057
  H       1.497061     -5.432894      7.492359
  H       1.648075     -4.219152      8.783002
  H       1.269472     -3.707861      7.118687
  H      -0.389483     -5.713887      6.311412
  H      -1.007740     -4.077139      6.172861
  H      -3.565380     -4.942809      8.375978
  H      -3.393259     -3.637211      7.191243
  H      -4.562957     -4.966791      6.892949
  H      -3.682236     -7.357513      6.709176
  H      -1.934354     -7.674118      6.619799
  H      -2.644368     -7.082970      8.126994
  N      -4.495995     -2.661207      5.201955
  H      -4.930746     -2.898607      6.096178
  H      -5.093304     -1.947683      4.779757
  H      -3.612538     -2.193399      5.428393
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.995555352018
  N      -3.459344     -3.461311      2.339512
  C      -3.601301     -4.292551      1.144005
  C      -2.967858     -5.654700      1.395391
  N      -3.616303     -6.245693      2.593178
  C      -4.878735     -6.928264      2.222844
  C      -5.820097     -6.913526      3.407920
  N      -5.911114     -5.549565      3.953398
  Mo     -4.139986     -4.559852      3.944975
  N      -2.767681     -5.477630      5.088644
  C      -1.866865     -6.325661      4.285549
  C      -2.695389     -7.155783      3.322948
  H      -1.255956     -7.019310      4.887678
  H      -1.143878     -5.705888      3.719604
  H      -3.305635     -7.865100      3.899799
  H      -2.075122     -7.728806      2.608836
  H      -6.794992     -7.295818      3.057173
  H      -5.472974     -7.639295      4.172782
  H      -5.333148     -6.359875      1.400093
  H      -4.677698     -7.956572      1.864837
  H      -3.159025     -3.863839      0.234071
  H      -4.670761     -4.434742      0.903247
  H      -1.900163     -5.516903      1.617402
  H      -3.063110     -6.344571      0.534127
  C       1.423329      0.232517      1.327603
  C       0.312383     -0.746100      1.713725
  C      -0.739083     -1.042254      0.623520
  C      -1.491626      0.247147      0.241257
  C      -0.032980     -1.557667     -0.647603
  C      -1.724713     -2.191079      1.011516
  C      -2.522340     -2.281283      2.340551
  C      -1.550279     -2.466475      3.532147
  C      -3.352130     -0.998444      2.518851
  C      -7.328156     -2.589134      0.720702
  C      -7.263398     -3.705527      1.759185
  C      -8.586845     -4.062559      2.472321
  C      -9.205991     -2.816921      3.136846
  C      -9.610991     -4.582808      1.440826
  C      -8.389344     -5.230925      3.482332
  C      -7.249519     -5.287308      4.551408
  C      -7.624180     -6.431503      5.524920
  C      -7.217812     -4.011451      5.387006
  C      -0.402025     -2.758791     10.002844
  C      -1.048795     -3.327405      8.738353
  C      -0.426682     -4.624263      8.164337
  C      -0.545248     -5.772687      9.178078
  C       1.068408     -4.385052      7.880657
  C      -1.057694     -4.967707      6.782696
  C      -2.487984     -5.545374      6.559317
  C      -3.559934     -4.743188      7.292831
  C      -2.628126     -7.006939      7.040495
  H       1.021461      1.210554      1.024115
  H       2.090447      0.403382      2.183754
  H       2.041673     -0.147301      0.502578
  H       0.769962     -1.699132      2.027649
  H      -0.205618     -0.349211      2.599039
  H      -2.330653      0.021036     -0.433750
  H      -1.897162      0.773356      1.115960
  H      -0.823102      0.944831     -0.285576
  H       0.585380     -2.442090     -0.426795
  H       0.612894     -0.787790     -1.091653
  H      -0.774673     -1.845321     -1.406973
  H      -2.455998     -2.189033      0.189129
  H      -1.159830     -3.134940      0.922304
  H      -1.211982     -1.512049      3.962138
  H      -0.660662     -3.033612      3.224091
  H      -2.021461     -3.067996      4.323244
  H      -4.021985     -1.085370      3.377801
  H      -2.715777     -0.112401      2.677157
  H      -3.975936     -0.825482      1.631686
  H      -6.328389     -2.422131      0.288780
  H      -8.011740     -2.824280     -0.108595
  H      -7.654059     -1.637276      1.163930
  H      -6.507385     -3.443348      2.517816
  H      -6.880383     -4.622397      1.278582
  H      -9.569760     -2.115378      2.373091
  H     -10.067703     -3.098350      3.763252
  H      -8.491135     -2.274332      3.769834
  H     -10.540326     -4.900758      1.941107
  H      -9.208977     -5.448533      0.890441
  H      -9.877149     -3.806279      0.710494
  H      -8.304779     -6.152918      2.883646
  H      -9.344438     -5.335118      4.027940
  H      -6.805607     -6.590794      6.237493
  H      -7.812827     -7.378569      5.004660
  H      -8.532058     -6.180944      6.089023
  H      -8.225639     -3.776516      5.758359
  H      -6.562593     -4.155330      6.257311
  H      -6.853610     -3.161287      4.801363
  H      -0.412329     -3.481497     10.829177
  H       0.637719     -2.455756      9.837204
  H      -0.950053     -1.871020     10.343335
  H      -1.020695     -2.561123      7.944458
  H      -2.109332     -3.508794      8.950817
  H      -0.214446     -6.723737      8.736171
  H      -1.578882     -5.902168      9.530986
  H       0.084245     -5.582107     10.058695
  H       1.530220     -5.290679      7.461643
  H       1.618579     -4.125998      8.795042
  H       1.205542     -3.568527      7.154130
  H      -0.361386     -5.668809      6.295012
  H      -1.017724     -4.043608      6.179562
  H      -3.532615     -4.954031      8.374296
  H      -3.419724     -3.661971      7.159172
  H      -4.551791     -5.035484      6.903785
  H      -3.603171     -7.395877      6.712879
  H      -1.847375     -7.660425      6.636336
  H      -2.581774     -7.082564      8.135070
  N      -4.488233     -2.658472      5.202218
  H      -4.906647     -2.888165      6.103677
  H      -5.106804     -1.962741      4.779380
  H      -3.608517     -2.172354      5.410833
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.994774174716
  N      -3.444567     -3.466697      2.356241
  C      -3.595249     -4.302611      1.163349
  C      -2.964818     -5.665823      1.414965
  N      -3.612419     -6.253185      2.616319
  C      -4.871681     -6.938887      2.248846
  C      -5.816554     -6.924591      3.432013
  N      -5.910518     -5.559445      3.980679
  Mo     -4.138734     -4.558215      3.961940
  N      -2.759312     -5.466962      5.101873
  C      -1.859704     -6.323473      4.303503
  C      -2.690787     -7.160179      3.350156
  H      -1.249611     -7.014822      4.911475
  H      -1.135121     -5.708161      3.730762
  H      -3.302077     -7.863488      3.936448
  H      -2.072160     -7.742476      2.638796
  H      -6.789493     -7.302574      3.072464
  H      -5.475998     -7.654458      4.196755
  H      -5.326101     -6.372080      1.424583
  H      -4.667531     -7.968392      1.891383
  H      -3.155458     -3.882163      0.250303
  H      -4.665429     -4.443172      0.926355
  H      -1.896103     -5.530023      1.631604
  H      -3.065601     -6.358025      0.553808
  C       1.378029      0.330603      1.290753
  C       0.274103     -0.654806      1.697921
  C      -0.766462     -0.996621      0.608903
  C      -1.531161      0.273311      0.186041
  C      -0.042544     -1.525757     -0.640942
  C      -1.735333     -2.162300      1.013385
  C      -2.541712     -2.258021      2.340983
  C      -1.568759     -2.403385      3.542626
  C      -3.417182     -0.999588      2.496517
  C      -7.280767     -2.668579      0.642318
  C      -7.246052     -3.775967      1.704055
  C      -8.560075     -4.070657      2.442827
  C      -9.111157     -2.796436      3.099008
  C      -9.616632     -4.553508      1.435731
  C      -8.392990     -5.230592      3.472381
  C      -7.265342     -5.289703      4.559013
  C      -7.657366     -6.406950      5.559881
  C      -7.258544     -3.997163      5.366708
  C      -0.297030     -2.799275     10.021336
  C      -0.961198     -3.336548      8.747135
  C      -0.405695     -4.675341      8.194313
  C      -0.592976     -5.799399      9.221148
  C       1.102979     -4.518763      7.927269
  C      -1.039969     -5.008099      6.808097
  C      -2.485676     -5.546863      6.574002
  C      -3.545678     -4.731598      7.315255
  C      -2.658149     -7.013802      7.028200
  H       0.967117      1.293839      0.945961
  H       2.031902      0.541701      2.149223
  H       2.012203     -0.067196      0.490230
  H       0.740551     -1.594130      2.046191
  H      -0.255665     -0.239093      2.563631
  H      -2.362345      0.018772     -0.492522
  H      -1.949218      0.813713      1.039351
  H      -0.864683      0.969122     -0.350568
  H       0.585554     -2.395915     -0.393088
  H       0.598081     -0.752585     -1.096062
  H      -0.773571     -1.841269     -1.400560
  H      -2.461723     -2.189340      0.182681
  H      -1.148696     -3.097473      0.945673
  H      -1.248308     -1.434619      3.958417
  H      -0.666939     -2.962300      3.248667
  H      -2.038621     -3.003556      4.342861
  H      -4.084279     -1.099556      3.362065
  H      -2.808066     -0.086980      2.638260
  H      -4.055762     -0.860201      1.601894
  H      -6.288203     -2.543791      0.198228
  H      -7.976615     -2.887167     -0.176387
  H      -7.566918     -1.698115      1.071379
  H      -6.474865     -3.538943      2.444497
  H      -6.911575     -4.712037      1.235856
  H      -9.461439     -2.083091      2.337876
  H      -9.963573     -3.035432      3.742942
  H      -8.364547     -2.286109      3.706806
  H     -10.543634     -4.826787      1.953622
  H      -9.259836     -5.438228      0.891786
  H      -9.864291     -3.772281      0.699442
  H      -8.325010     -6.164455      2.891197
  H      -9.351701     -5.299772      4.013582
  H      -6.852103     -6.546619      6.315370
  H      -7.825228     -7.373122      5.056920
  H      -8.592422     -6.135776      6.089945
  H      -8.270834     -3.770125      5.725575
  H      -6.601123     -4.111168      6.247464
  H      -6.912976     -3.157812      4.766342
  H      -0.375033     -3.517488     10.857470
  H       0.774030     -2.567601      9.875512
  H      -0.792533     -1.866376     10.341863
  H      -0.874056     -2.576687      7.946616
  H      -2.039900     -3.454575      8.942759
  H      -0.304994     -6.773041      8.795077
  H      -1.634521     -5.871336      9.563198
  H       0.035917     -5.626592     10.107684
  H       1.523713     -5.455815      7.527741
  H       1.653171     -4.270146      8.845244
  H       1.291341     -3.723106      7.190674
  H      -0.361104     -5.732606      6.326270
  H      -0.968638     -4.088465      6.201819
  H      -3.544254     -4.967057      8.383919
  H      -3.375229     -3.657574      7.215415
  H      -4.533027     -4.981247      6.906250
  H      -3.647975     -7.371891      6.697521
  H      -1.891392     -7.685821      6.605935
  H      -2.608780     -7.106949      8.120552
  N      -4.511676     -2.656888      5.198937
  H      -4.944684     -2.885963      6.098910
  H      -5.120539     -1.956685      4.762611
  H      -3.637774     -2.169935      5.416829
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.995898834368
  N      -3.451573     -3.464890      2.361309
  C      -3.589901     -4.289227      1.159827
  C      -2.962057     -5.655614      1.408492
  N      -3.618583     -6.251658      2.600704
  C      -4.879053     -6.930764      2.218856
  C      -5.828494     -6.925209      3.397182
  N      -5.922495     -5.566123      3.954171
  Mo     -4.151409     -4.569550      3.955514
  N      -2.781319     -5.487449      5.099201
  C      -1.878300     -6.338753      4.300932
  C      -2.703702     -7.165818      3.333980
  H      -1.272069     -7.033895      4.906792
  H      -1.150685     -5.720635      3.738093
  H      -3.319492     -7.873794      3.907367
  H      -2.081026     -7.740445      2.622724
  H      -6.801535     -7.301451      3.033940
  H      -5.489612     -7.659429      4.158375
  H      -5.327987     -6.355536      1.397497
  H      -4.676115     -7.956423      1.853844
  H      -3.140002     -3.857804      0.254708
  H      -4.658703     -4.427059      0.910523
  H      -1.894677     -5.521878      1.636603
  H      -3.055120     -6.341026      0.542996
  C       1.428366      0.262499      1.317571
  C       0.316474     -0.710142      1.724720
  C      -0.740668     -1.024249      0.641108
  C      -1.491577      0.259176      0.238432
  C      -0.036636     -1.553812     -0.625561
  C      -1.723784     -2.175722      1.042155
  C      -2.534133     -2.269212      2.366736
  C      -1.572676     -2.439329      3.568919
  C      -3.391779     -1.001042      2.537507
  C      -7.300340     -2.593694      0.724099
  C      -7.252262     -3.721863      1.751298
  C      -8.579897     -4.072195      2.454994
  C      -9.187111     -2.827961      3.127962
  C      -9.603197     -4.571666      1.413762
  C      -8.397438     -5.247813      3.459485
  C      -7.268775     -5.308527      4.541401
  C      -7.651603     -6.450804      5.514658
  C      -7.254460     -4.031432      5.375195
  C      -0.302746     -2.720630      9.942584
  C      -0.981744     -3.298660      8.699289
  C      -0.409586     -4.633657      8.157679
  C      -0.557697     -5.744843      9.207006
  C       1.092361     -4.451345      7.860420
  C      -1.058444     -4.997238      6.785714
  C      -2.501925     -5.551053      6.570678
  C      -3.561500     -4.727579      7.300778
  C      -2.669173     -7.010456      7.052422
  H       1.025729      1.234743      0.995859
  H       2.098729      0.449956      2.170629
  H       2.045861     -0.131990      0.497670
  H       0.775085     -1.658084      2.053155
  H      -0.198154     -0.298840      2.605932
  H      -2.332144      0.023602     -0.433283
  H      -1.893687      0.799253      1.103147
  H      -0.821936      0.947028     -0.299427
  H       0.583190     -2.434367     -0.394339
  H       0.608749     -0.788124     -1.080876
  H      -0.780777     -1.852168     -1.380975
  H      -2.449746     -2.187537      0.213791
  H      -1.151003     -3.116734      0.964862
  H      -1.249620     -1.481574      3.998237
  H      -0.674553     -3.000795      3.273767
  H      -2.046650     -3.041193      4.356565
  H      -4.075491     -1.105993      3.379759
  H      -2.779772     -0.110347      2.715662
  H      -4.000926     -0.827868      1.643024
  H      -6.298118     -2.431614      0.300049
  H      -7.980799     -2.811994     -0.111458
  H      -7.619808     -1.644223      1.175212
  H      -6.497907     -3.477867      2.514745
  H      -6.877711     -4.635756      1.263327
  H      -9.543660     -2.115219      2.370012
  H     -10.050652     -3.106938      3.751065
  H      -8.467229     -2.299379      3.766022
  H     -10.537083     -4.884323      1.906597
  H      -9.207113     -5.435646      0.858635
  H      -9.858592     -3.786053      0.687931
  H      -8.309891     -6.167586      2.857271
  H      -9.358273     -5.349473      3.996034
  H      -6.839168     -6.608139      6.243464
  H      -7.831347     -7.400954      4.992175
  H      -8.570823     -6.197595      6.066676
  H      -8.265775     -3.808043      5.742088
  H      -6.598012     -4.164761      6.248955
  H      -6.902987     -3.178611      4.790427
  H      -0.336092     -3.422055     10.789346
  H       0.750875     -2.462838      9.762304
  H      -0.815280     -1.799887     10.262048
  H      -0.931653     -2.555241      7.884372
  H      -2.048611     -3.434868      8.924062
  H      -0.260609     -6.719161      8.791800
  H      -1.591760     -5.830732      9.570428
  H       0.084776     -5.546439     10.078310
  H       1.522418     -5.384569      7.465379
  H       1.655839     -4.180809      8.765883
  H       1.253151     -3.661522      7.109008
  H      -0.378523     -5.722364      6.309511
  H      -1.000095     -4.087510      6.163618
  H      -3.548067     -4.939289      8.378608
  H      -3.399759     -3.651924      7.172489
  H      -4.553107     -4.997472      6.905328
  H      -3.651378     -7.383065      6.722308
  H      -1.897310     -7.681476      6.649871
  H      -2.627992     -7.084228      8.145361
  N      -4.516837     -2.670564      5.207934
  H      -4.938754     -2.901841      6.110687
  H      -5.134836     -1.977388      4.779720
  H      -3.644136     -2.179324      5.417636
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.995255747312
  N      -3.436144     -3.473910      2.358942
  C      -3.589078     -4.286157      1.152710
  C      -2.969611     -5.655720      1.396561
  N      -3.624251     -6.248604      2.589131
  C      -4.885005     -6.926442      2.207258
  C      -5.833011     -6.924745      3.387241
  N      -5.919353     -5.570130      3.954097
  Mo     -4.155780     -4.572282      3.944335
  N      -2.767546     -5.470275      5.081039
  C      -1.872264     -6.325006      4.277899
  C      -2.706561     -7.158578      3.322310
  H      -1.260561     -7.017140      4.880894
  H      -1.150960     -5.709324      3.706206
  H      -3.318655     -7.861570      3.904894
  H      -2.089605     -7.738366      2.611002
  H      -6.808212     -7.293338      3.022852
  H      -5.497334     -7.666201      4.141809
  H      -5.334741     -6.347383      1.389624
  H      -4.683524     -7.950393      1.837996
  H      -3.133367     -3.855707      0.249730
  H      -4.658986     -4.413796      0.902668
  H      -1.901216     -5.528089      1.620145
  H      -3.070384     -6.338734      0.531071
  C       1.441136      0.194768      1.372591
  C       0.316003     -0.765258      1.744203
  C      -0.736400     -1.033945      0.650514
  C      -1.478380      0.267002      0.290513
  C      -0.036546     -1.540191     -0.631740
  C      -1.727163     -2.177109      1.026520
  C      -2.538958     -2.264430      2.347828
  C      -1.570905     -2.409369      3.547386
  C      -3.402146     -0.998914      2.500745
  C      -7.319101     -2.622626      0.702071
  C      -7.260662     -3.728219      1.758235
  C      -8.582937     -4.067010      2.481838
  C      -9.182873     -2.811056      3.147320
  C      -9.619524     -4.577410      1.459388
  C      -8.392869     -5.238788      3.489744
  C      -7.253527     -5.308128      4.556624
  C      -7.632289     -6.463256      5.514812
  C      -7.208352     -4.039801      5.407434
  C      -0.374774     -2.703291      9.933384
  C      -1.008253     -3.285464      8.668932
  C      -0.421029     -4.620114      8.147334
  C      -0.592541     -5.729945      9.194997
  C       1.084566     -4.441301      7.876492
  C      -1.047151     -4.984883      6.769824
  C      -2.483669     -5.545257      6.550753
  C      -3.540758     -4.732497      7.294854
  C      -2.640238     -7.006314      7.027579
  H       1.055566      1.177454      1.069909
  H       2.100101      0.353195      2.234553
  H       2.061694     -0.193773      0.551951
  H       0.757574     -1.726844      2.048872
  H      -0.198162     -0.366217      2.633520
  H      -2.314506      0.060292     -0.390359
  H      -1.884451      0.782513      1.174785
  H      -0.803955      0.965503     -0.221766
  H       0.570273     -2.436834     -0.427642
  H       0.618298     -0.774769     -1.061435
  H      -0.781021     -1.803438     -1.396148
  H      -2.446069     -2.175422      0.195591
  H      -1.161773     -3.121093      0.946545
  H      -1.242400     -1.441156      3.953781
  H      -0.674880     -2.975486      3.254409
  H      -2.039314     -3.001389      4.346591
  H      -4.063429     -1.080202      3.379971
  H      -2.780407     -0.091499      2.626028
  H      -4.045908     -0.864692      1.610583
  H      -6.316765     -2.461989      0.273360
  H      -7.996583     -2.869664     -0.129916
  H      -7.647872     -1.661770      1.130031
  H      -6.502122     -3.459858      2.513276
  H      -6.884667     -4.656645      1.290061
  H      -9.545461     -2.107374      2.385544
  H     -10.042354     -3.081186      3.781834
  H      -8.458177     -2.273823      3.771836
  H     -10.547803     -4.887258      1.967604
  H      -9.230101     -5.447945      0.905986
  H      -9.884116     -3.797833      0.731313
  H      -8.312833     -6.160447      2.888110
  H      -9.349403     -5.339335      4.034258
  H      -6.817760     -6.630195      6.226125
  H      -7.818644     -7.405021      4.983132
  H      -8.540902     -6.219888      6.078377
  H      -8.209112     -3.811897      5.804910
  H      -6.532536     -4.192330      6.258756
  H      -6.856326     -3.179632      4.821871
  H      -0.441166     -3.397093     10.782167
  H       0.681866     -2.449884      9.789773
  H      -0.894299     -1.782591     10.225819
  H      -0.932772     -2.543515      7.855263
  H      -2.080567     -3.422868      8.859006
  H      -0.282498     -6.704019      8.790456
  H      -1.634993     -5.818086      9.532429
  H       0.026393     -5.528143     10.080126
  H       1.520242     -5.376620      7.496940
  H       1.630808     -4.165931      8.788166
  H       1.258860     -3.656506      7.123267
  H      -0.357996     -5.704482      6.300214
  H      -0.991943     -4.072946      6.149237
  H      -3.517861     -4.957432      8.372722
  H      -3.380685     -3.653726      7.177590
  H      -4.537494     -4.999421      6.901994
  H      -3.625300     -7.377977      6.709700
  H      -1.874567     -7.670823      6.610809
  H      -2.581444     -7.086984      8.121612
  N      -4.492367     -2.667483      5.192154
  H      -4.925419     -2.893218      6.087856
  H      -5.088825     -1.953183      4.764690
  H      -3.601846     -2.201873      5.414247
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.996143574604
  N      -3.436931     -3.480401      2.366889
  C      -3.583450     -4.297056      1.161584
  C      -2.964744     -5.667235      1.408172
  N      -3.623844     -6.260542      2.599606
  C      -4.883946     -6.937315      2.214515
  C      -5.835845     -6.934970      3.391156
  N      -5.926330     -5.579246      3.956224
  Mo     -4.157804     -4.580173      3.952966
  N      -2.778388     -5.485586      5.093968
  C      -1.880223     -6.343184      4.296019
  C      -2.710607     -7.173656      3.335701
  H      -1.273676     -7.037063      4.903012
  H      -1.153298     -5.729478      3.727671
  H      -3.327218     -7.876438      3.914773
  H      -2.090985     -7.754254      2.626456
  H      -6.809424     -7.304524      3.022798
  H      -5.502309     -7.675651      4.148211
  H      -5.330843     -6.358098      1.394813
  H      -4.681585     -7.961890      1.845967
  H      -3.126344     -3.867871      0.259245
  H      -4.652596     -4.426027      0.908379
  H      -1.896665     -5.539831      1.634839
  H      -3.062967     -6.350841      0.542036
  C       1.428242      0.253681      1.336444
  C       0.312896     -0.715604      1.736580
  C      -0.740448     -1.024465      0.649684
  C      -1.492802      0.260521      0.254373
  C      -0.033758     -1.547565     -0.618596
  C      -1.721993     -2.177557      1.044335
  C      -2.540975     -2.268886      2.363012
  C      -1.582964     -2.412929      3.570987
  C      -3.414946     -1.009661      2.512026
  C      -7.287612     -2.592790      0.727825
  C      -7.244414     -3.717742      1.760668
  C      -8.573939     -4.062584      2.464152
  C      -9.174554     -2.816175      3.140389
  C      -9.600516     -4.553255      1.422574
  C      -8.398313     -5.244277      3.463086
  C      -7.270859     -5.319207      4.544726
  C      -7.660264     -6.469152      5.506187
  C      -7.245942     -4.049685      5.391049
  C      -0.313170     -2.705197      9.924863
  C      -0.976898     -3.285873      8.674020
  C      -0.408000     -4.628173      8.148092
  C      -0.573436     -5.731893      9.202796
  C       1.096825     -4.459829      7.860840
  C      -1.050361     -4.996386      6.775868
  C      -2.493818     -5.547826      6.564568
  C      -3.548768     -4.722615      7.299399
  C      -2.659112     -7.005518      7.050918
  H       1.029787      1.225279      1.009368
  H       2.090680      0.442273      2.193708
  H       2.051386     -0.144558      0.523608
  H       0.767248     -1.665128      2.065094
  H      -0.203998     -0.303371      2.615805
  H      -2.330102      0.028365     -0.421419
  H      -1.899596      0.793833      1.122361
  H      -0.823015      0.953368     -0.276241
  H       0.583968     -2.430843     -0.392035
  H       0.613454     -0.780427     -1.066483
  H      -0.775743     -1.839082     -1.377619
  H      -2.440818     -2.193148      0.210515
  H      -1.146153     -3.117116      0.974777
  H      -1.265127     -1.445195      3.984167
  H      -0.681424     -2.974311      3.286475
  H      -2.055406     -3.007973      4.365013
  H      -4.093570     -1.106775      3.363839
  H      -2.810238     -0.104087      2.666718
  H      -4.033060     -0.864734      1.614461
  H      -6.282925     -2.431743      0.308553
  H      -7.962675     -2.815664     -0.111318
  H      -7.610643     -1.640789      1.173127
  H      -6.491767     -3.470718      2.525738
  H      -6.869952     -4.635400      1.277852
  H      -9.527029     -2.099518      2.384353
  H     -10.040043     -3.092174      3.762598
  H      -8.452544     -2.292702      3.779634
  H     -10.535255     -4.864012      1.915559
  H      -9.209134     -5.417165      0.863599
  H      -9.853093     -3.763554      0.700374
  H      -8.314612     -6.161014      2.855725
  H      -9.360381     -5.344935      3.997553
  H      -6.851215     -6.635107      6.234327
  H      -7.841088     -7.413829      4.974994
  H      -8.579460     -6.219212      6.057919
  H      -8.253605     -3.825975      5.769307
  H      -6.582326     -4.194512      6.256635
  H      -6.894009     -3.192081      4.810296
  H      -0.367533     -3.399285     10.776427
  H       0.744950     -2.458681      9.760421
  H      -0.821622     -1.778061     10.227614
  H      -0.909575     -2.547334      7.855563
  H      -2.047783     -3.413337      8.883852
  H      -0.274614     -6.709963      8.797938
  H      -1.612331     -5.811797      9.553693
  H       0.058482     -5.530287     10.080284
  H       1.523035     -5.399834      7.478926
  H       1.654832     -4.184563      8.767110
  H       1.268677     -3.678737      7.103113
  H      -0.370391     -5.725622      6.305867
  H      -0.989594     -4.089737      6.148883
  H      -3.527481     -4.932364      8.379292
  H      -3.387572     -3.646313      7.167291
  H      -4.544403     -4.993648      6.910148
  H      -3.646164     -7.375970      6.732090
  H      -1.893465     -7.678492      6.640944
  H      -2.605341     -7.077531      8.145081
  N      -4.517038     -2.678623      5.199716
  H      -4.948215     -2.906714      6.098218
  H      -5.121791     -1.975507      4.768029
  H      -3.637326     -2.199345      5.417735
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.996198849360
  N      -3.440965     -3.476024      2.362973
  C      -3.578327     -4.292338      1.156281
  C      -2.960561     -5.662946      1.404186
  N      -3.623790     -6.257348      2.593445
  C      -4.888106     -6.926165      2.205539
  C      -5.838825     -6.926194      3.383083
  N      -5.929990     -5.571837      3.950397
  Mo     -4.155598     -4.577221      3.950811
  N      -2.788515     -5.500469      5.093270
  C      -1.889458     -6.359706      4.298866
  C      -2.717801     -7.178802      3.327814
  H      -1.293296     -7.060165      4.907974
  H      -1.152914     -5.749540      3.739279
  H      -3.340910     -7.883054      3.897173
  H      -2.097014     -7.756493      2.617873
  H      -6.812250     -7.297133      3.015966
  H      -5.503154     -7.667361      4.138630
  H      -5.332440     -6.340581      1.389416
  H      -4.690593     -7.949606      1.831484
  H      -3.116993     -3.860381      0.257116
  H      -4.645733     -4.421296      0.896910
  H      -1.893187     -5.536293      1.635094
  H      -3.055790     -6.345622      0.537166
  C       1.435397      0.247333      1.375088
  C       0.317695     -0.722905      1.764027
  C      -0.726318     -1.029785      0.667854
  C      -1.472524      0.256192      0.267215
  C      -0.010125     -1.554318     -0.593983
  C      -1.713625     -2.179922      1.053913
  C      -2.539470     -2.269458      2.368216
  C      -1.590803     -2.417610      3.582566
  C      -3.412152     -1.009419      2.515847
  C      -7.305051     -2.588938      0.734608
  C      -7.261054     -3.725031      1.756534
  C      -8.587198     -4.073177      2.462717
  C      -9.192383     -2.826862      3.136969
  C      -9.612829     -4.573032      1.424864
  C      -8.403358     -5.250204      3.464834
  C      -7.272253     -5.315626      4.541457
  C      -7.653682     -6.463399      5.508322
  C      -7.254201     -4.042723      5.382608
  C      -0.287099     -2.679211      9.884394
  C      -0.971794     -3.277422      8.653775
  C      -0.403497     -4.622073      8.132477
  C      -0.558886     -5.718969      9.194803
  C       1.098842     -4.450394      7.835777
  C      -1.051461     -5.003159      6.766369
  C      -2.497422     -5.553230      6.563671
  C      -3.549175     -4.724183      7.296482
  C      -2.661516     -7.008901      7.056989
  H       1.039461      1.220084      1.048792
  H       2.092208      0.432846      2.237267
  H       2.064223     -0.147901      0.564620
  H       0.770146     -1.672871      2.093219
  H      -0.206287     -0.313890      2.640610
  H      -2.307943      0.025493     -0.411049
  H      -1.879776      0.792086      1.132844
  H      -0.799013      0.945599     -0.261779
  H       0.605338     -2.437309     -0.362178
  H       0.640579     -0.788136     -1.037395
  H      -0.745973     -1.846828     -1.358442
  H      -2.428814     -2.191026      0.217013
  H      -1.141208     -3.121186      0.983918
  H      -1.279685     -1.452002      4.003704
  H      -0.685819     -2.976474      3.304208
  H      -2.068378     -3.013320      4.373738
  H      -4.100108     -1.111050      3.361897
  H      -2.807289     -0.106535      2.682377
  H      -4.022350     -0.858668      1.612709
  H      -6.304718     -2.432993      0.305826
  H      -7.991467     -2.796304     -0.098800
  H      -7.613716     -1.637288      1.192308
  H      -6.504020     -3.488527      2.520479
  H      -6.891700     -4.640347      1.263863
  H      -9.557245     -2.117862      2.381201
  H     -10.048535     -3.105040      3.768116
  H      -8.470375     -2.293976      3.766243
  H     -10.545996     -4.881574      1.920181
  H      -9.219922     -5.440725      0.871503
  H      -9.867901     -3.788793      0.697261
  H      -8.319197     -6.169878      2.860711
  H      -9.361991     -5.350367      4.003394
  H      -6.837250     -6.632261      6.226186
  H      -7.845349     -7.408343      4.981167
  H      -8.563835     -6.208084      6.070439
  H      -8.262622     -3.826702      5.761949
  H      -6.587502     -4.176504      6.247704
  H      -6.915803     -3.183094      4.799433
  H      -0.310923     -3.368898     10.740901
  H       0.763629     -2.418855      9.693239
  H      -0.801392     -1.757111     10.194975
  H      -0.924371     -2.548323      7.825832
  H      -2.037855     -3.408245      8.885190
  H      -0.262379     -6.699084      8.793233
  H      -1.594364     -5.798059      9.554137
  H       0.079763     -5.511763     10.066181
  H       1.525194     -5.390331      7.453522
  H       1.661638     -4.171582      8.737806
  H       1.264160     -3.671136      7.075302
  H      -0.376175     -5.740358      6.302648
  H      -0.987920     -4.104132      6.129619
  H      -3.525450     -4.927509      8.374663
  H      -3.389143     -3.650614      7.157544
  H      -4.543891     -4.995795      6.912435
  H      -3.640083     -7.387028      6.726516
  H      -1.886372     -7.679903      6.663437
  H      -2.623799     -7.074592      8.150362
  N      -4.533579     -2.672976      5.201575
  H      -4.947606     -2.896939      6.108602
  H      -5.160203     -1.988994      4.770006
  H      -3.662557     -2.172475      5.400934
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.996403183020
  N      -3.430286     -3.505522      2.374810
  C      -3.568106     -4.315357      1.163790
  C      -2.962545     -5.691108      1.412647
  N      -3.633855     -6.282110      2.598949
  C      -4.898828     -6.944428      2.204385
  C      -5.854085     -6.946890      3.378238
  N      -5.943504     -5.595550      3.952142
  Mo     -4.166250     -4.601881      3.953607
  N      -2.798673     -5.520976      5.098043
  C      -1.904179     -6.390157      4.308091
  C      -2.735574     -7.207228      3.338179
  H      -1.314795     -7.092822      4.921468
  H      -1.161483     -5.788133      3.747183
  H      -3.364559     -7.905805      3.908574
  H      -2.116304     -7.791323      2.631740
  H      -6.827257     -7.311715      3.004084
  H      -5.525025     -7.693923      4.131124
  H      -5.337831     -6.352406      1.389759
  H      -4.703607     -7.966920      1.825925
  H      -3.094174     -3.885941      0.270261
  H      -4.634481     -4.434400      0.894062
  H      -1.894935     -5.572565      1.646336
  H      -3.060550     -6.372074      0.544547
  C       1.419197      0.259397      1.413559
  C       0.306752     -0.719994      1.796068
  C      -0.730489     -1.030809      0.694855
  C      -1.486292      0.251503      0.295875
  C      -0.004943     -1.545138     -0.566164
  C      -1.710554     -2.189713      1.073854
  C      -2.551638     -2.282634      2.378479
  C      -1.614962     -2.405796      3.604421
  C      -3.446770     -1.035463      2.503786
  C      -7.258083     -2.548970      0.772367
  C      -7.234166     -3.701205      1.774332
  C      -8.572678     -4.055341      2.454819
  C      -9.182248     -2.817937      3.140045
  C      -9.585331     -4.532659      1.393487
  C      -8.409201     -5.248790      3.441581
  C      -7.291026     -5.336806      4.531843
  C      -7.691639     -6.493060      5.481717
  C      -7.274253     -4.074337      5.387986
  C      -0.240035     -2.627475      9.810008
  C      -0.937676     -3.247277      8.597587
  C      -0.385173     -4.609189      8.104925
  C      -0.545503     -5.679764      9.193231
  C       1.117692     -4.458422      7.797071
  C      -1.043587     -5.015255      6.750573
  C      -2.495951     -5.556043      6.566898
  C      -3.536183     -4.709378      7.296742
  C      -2.666955     -7.004305      7.080681
  H       1.016746      1.229348      1.083637
  H       2.068743      0.449962      2.280136
  H       2.057480     -0.131144      0.607378
  H       0.765249     -1.667931      2.125436
  H      -0.224764     -0.316662      2.671268
  H      -2.318469      0.016665     -0.385138
  H      -1.900245      0.781507      1.162655
  H      -0.816549      0.948595     -0.229588
  H       0.615844     -2.425662     -0.335469
  H       0.642511     -0.772380     -1.003629
  H      -0.735738     -1.838707     -1.334966
  H      -2.416032     -2.209528      0.228686
  H      -1.128814     -3.126594      1.014048
  H      -1.315446     -1.431222      4.014067
  H      -0.702773     -2.961541      3.342871
  H      -2.095341     -2.995373      4.398404
  H      -4.143567     -1.140693      3.339905
  H      -2.860129     -0.121995      2.669950
  H      -4.046200     -0.902288      1.592278
  H      -6.249992     -2.390347      0.361302
  H      -7.933242     -2.738468     -0.074584
  H      -7.570203     -1.605453      1.242249
  H      -6.488346     -3.480083      2.553406
  H      -6.859339     -4.607777      1.272335
  H      -9.533373     -2.095353      2.388833
  H     -10.049570     -3.102968      3.755224
  H      -8.465915     -2.297987      3.788660
  H     -10.528063     -4.843600      1.870212
  H      -9.188894     -5.393395      0.832955
  H      -9.825171     -3.736330      0.673756
  H      -8.322882     -6.159024      2.824468
  H      -9.375933     -5.351678      3.966805
  H      -6.884467     -6.674574      6.210018
  H      -7.881203     -7.430874      4.940293
  H      -8.609619     -6.238863      6.035262
  H      -8.284507     -3.858683      5.762896
  H      -6.613316     -4.220914      6.255904
  H      -6.929051     -3.209802      4.816849
  H      -0.264046     -3.298165     10.681775
  H       0.811779     -2.380098      9.606232
  H      -0.745245     -1.694360     10.103373
  H      -0.887656     -2.538269      7.752449
  H      -2.003823     -3.361488      8.838087
  H      -0.256158     -6.670832      8.813728
  H      -1.580886     -5.744255      9.556392
  H       0.096655     -5.456562     10.058512
  H       1.533322     -5.411460      7.435668
  H       1.687709     -4.162752      8.689894
  H       1.286708     -3.699259      7.016693
  H      -0.377529     -5.769007      6.300315
  H      -0.974089     -4.131427      6.093677
  H      -3.502966     -4.894256      8.378634
  H      -3.372486     -3.638944      7.137809
  H      -4.536020     -4.983025      6.926384
  H      -3.651142     -7.380694      6.761105
  H      -1.898159     -7.686357      6.691005
  H      -2.623019     -7.055256      8.175310
  N      -4.555964     -2.694745      5.199815
  H      -4.970538     -2.914401      6.108036
  H      -5.182812     -2.013732      4.763568
  H      -3.686143     -2.192193      5.397239
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.996597712396
  N      -3.405862     -3.535752      2.398000
  C      -3.550212     -4.327549      1.175460
  C      -2.968055     -5.713991      1.420478
  N      -3.650665     -6.299658      2.601706
  C      -4.917969     -6.949182      2.195355
  C      -5.879607     -6.959226      3.363703
  N      -5.965198     -5.614941      3.953393
  Mo     -4.184047     -4.625291      3.956301
  N      -2.813208     -5.537834      5.101876
  C      -1.927558     -6.421720      4.316800
  C      -2.765250     -7.232344      3.346318
  H      -1.350682     -7.130259      4.934951
  H      -1.174292     -5.832566      3.756211
  H      -3.404060     -7.922183      3.916561
  H      -2.149420     -7.825423      2.644341
  H      -6.852163     -7.312699      2.977612
  H      -5.561071     -7.718345      4.108792
  H      -5.348506     -6.343011      1.386533
  H      -4.727900     -7.968559      1.805551
  H      -3.053501     -3.901292      0.293739
  H      -4.614982     -4.424714      0.888352
  H      -1.899660     -5.611484      1.656584
  H      -3.074289     -6.389962      0.549584
  C       1.411982      0.291659      1.465957
  C       0.300099     -0.690278      1.847247
  C      -0.720282     -1.025927      0.736842
  C      -1.481961      0.244051      0.313718
  C       0.025280     -1.544699     -0.508898
  C      -1.692369     -2.194420      1.113509
  C      -2.565557     -2.285992      2.398085
  C      -1.656338     -2.365625      3.646473
  C      -3.494359     -1.059791      2.479472
  C      -7.233982     -2.554773      0.765594
  C      -7.225587     -3.706574      1.773753
  C      -8.569687     -4.046667      2.449382
  C      -9.168958     -2.803579      3.134517
  C      -9.582811     -4.509514      1.384356
  C      -8.424321     -5.246714      3.432158
  C      -7.313600     -5.353681      4.528097
  C      -7.727733     -6.518423      5.462289
  C      -7.290593     -4.101597      5.400469
  C      -0.182958     -2.592449      9.734376
  C      -0.890337     -3.226880      8.533606
  C      -0.357132     -4.605630      8.065926
  C      -0.528195     -5.654331      9.174107
  C       1.146064     -4.484279      7.747322
  C      -1.028667     -5.028192      6.724210
  C      -2.489463     -5.551743      6.567080
  C      -3.509031     -4.680810      7.297933
  C      -2.667850     -6.988556      7.110759
  H       1.009247      1.249748      1.107259
  H       2.042674      0.507680      2.340741
  H       2.068093     -0.109836      0.682598
  H       0.758380     -1.629641      2.198153
  H      -0.245229     -0.276770      2.706655
  H      -2.306419     -0.007185     -0.371643
  H      -1.905732      0.780632      1.168681
  H      -0.813277      0.940290     -0.213669
  H       0.649101     -2.417262     -0.262508
  H       0.672062     -0.769093     -0.943815
  H      -0.693065     -1.851505     -1.284616
  H      -2.376452     -2.237662      0.251298
  H      -1.096179     -3.123534      1.082586
  H      -1.375240     -1.376465      4.034788
  H      -0.733438     -2.917920      3.417866
  H      -2.144592     -2.942364      4.443293
  H      -4.209005     -1.167116      3.297475
  H      -2.936709     -0.129273      2.644276
  H      -4.071026     -0.957354      1.552390
  H      -6.224209     -2.410407      0.355199
  H      -7.908971     -2.739087     -0.083309
  H      -7.535548     -1.603865      1.231367
  H      -6.482519     -3.488572      2.557571
  H      -6.855954     -4.619949      1.277543
  H      -9.512810     -2.076564      2.383319
  H     -10.039806     -3.081591      3.748734
  H      -8.449461     -2.290462      3.783999
  H     -10.530621     -4.810168      1.857420
  H      -9.194986     -5.374407      0.824662
  H      -9.810321     -3.709200      0.664891
  H      -8.342055     -6.153763      2.810137
  H      -9.395749     -5.344192      3.949706
  H      -6.926303     -6.713192      6.192445
  H      -7.919880     -7.448695      4.908534
  H      -8.647137     -6.264668      6.013577
  H      -8.299047     -3.887587      5.783819
  H      -6.624823     -4.261391      6.261803
  H      -6.944670     -3.229795      4.836948
  H      -0.208993     -3.248047     10.617592
  H       0.868919     -2.356048      9.523236
  H      -0.679248     -1.651640     10.012635
  H      -0.833578     -2.534364      7.674529
  H      -1.956841     -3.323312      8.778426
  H      -0.244221     -6.654343      8.814339
  H      -1.565714     -5.705095      9.535064
  H       0.112573     -5.420221     10.037122
  H       1.545570     -5.450518      7.403877
  H       1.725543     -4.179629      8.630102
  H       1.321254     -3.744133      6.950361
  H      -0.376556     -5.802039      6.286051
  H      -0.951225     -4.158741      6.048336
  H      -3.450136     -4.836707      8.385890
  H      -3.345028     -3.614227      7.104873
  H      -4.520715     -4.960436      6.957499
  H      -3.661034     -7.360692      6.810448
  H      -1.910324     -7.685858      6.724324
  H      -2.609558     -7.019196      8.207869
  N      -4.586725     -2.711420      5.193679
  H      -5.004607     -2.923680      6.102705
  H      -5.210278     -2.034378      4.747792
  H      -3.716568     -2.207143      5.389573
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.996762963712
  N      -3.387675     -3.559038      2.396298
  C      -3.532422     -4.345668      1.170189
  C      -2.964099     -5.736963      1.419370
  N      -3.654022     -6.314883      2.599980
  C      -4.922773     -6.957757      2.188711
  C      -5.887810     -6.968081      3.353826
  N      -5.972581     -5.625741      3.948296
  Mo     -4.188277     -4.637742      3.948245
  N      -2.819394     -5.546362      5.099573
  C      -1.937169     -6.441196      4.322874
  C      -2.776259     -7.249687      3.351293
  H      -1.372101     -7.153040      4.948439
  H      -1.174534     -5.861491      3.764533
  H      -3.421354     -7.933649      3.921559
  H      -2.160853     -7.849038      2.654216
  H      -6.859805     -7.317374      2.962438
  H      -5.574603     -7.730885      4.097287
  H      -5.348071     -6.345642      1.381440
  H      -4.735709     -7.976590      1.795509
  H      -3.020411     -3.925113      0.294818
  H      -4.595121     -4.431379      0.871610
  H      -1.895576     -5.642670      1.656934
  H      -3.074198     -6.413441      0.549514
  C       1.416184      0.292376      1.504253
  C       0.304878     -0.693616      1.875654
  C      -0.706692     -1.028988      0.756709
  C      -1.469653      0.239837      0.332310
  C       0.050039     -1.542445     -0.486012
  C      -1.677290     -2.201019      1.123763
  C      -2.574212     -2.291492      2.392674
  C      -1.686108     -2.338868      3.657771
  C      -3.529041     -1.083245      2.440090
  C      -7.225893     -2.511798      0.821193
  C      -7.220440     -3.681287      1.803914
  C      -8.570231     -4.040014      2.459213
  C      -9.183315     -2.811585      3.157744
  C      -9.570110     -4.492805      1.376272
  C      -8.427382     -5.252773      3.424795
  C      -7.320776     -5.369051      4.522584
  C      -7.734523     -6.541436      5.445611
  C      -7.300602     -4.125162      5.405914
  C      -0.145518     -2.557094      9.680156
  C      -0.866039     -3.204517      8.493901
  C      -0.349695     -4.596977      8.048590
  C      -0.528025     -5.624319      9.175494
  C       1.153732     -4.496484      7.725195
  C      -1.026836     -5.035134      6.714514
  C      -2.491685     -5.549259      6.563706
  C      -3.506219     -4.668044      7.288231
  C      -2.677618     -6.981599      7.116079
  H       1.011595      1.248935      1.142873
  H       2.038628      0.510358      2.385193
  H       2.081523     -0.105988      0.725119
  H       0.764295     -1.632442      2.226889
  H      -0.248440     -0.283688      2.733010
  H      -2.290855     -0.011974     -0.356256
  H      -1.897142      0.774515      1.187067
  H      -0.800590      0.937591     -0.191992
  H       0.673568     -2.415335     -0.238709
  H       0.699208     -0.764533     -0.911877
  H      -0.661356     -1.846668     -1.269388
  H      -2.343832     -2.254672      0.249036
  H      -1.074140     -3.126057      1.110522
  H      -1.420536     -1.340207      4.032291
  H      -0.754706     -2.886401      3.454090
  H      -2.181863     -2.906729      4.456463
  H      -4.255561     -1.194107      3.250329
  H      -2.992320     -0.137282      2.598629
  H      -4.095090     -1.006979      1.500670
  H      -6.212484     -2.357055      0.421648
  H      -7.896257     -2.681720     -0.035342
  H      -7.532380     -1.572104      1.304063
  H      -6.484161     -3.473306      2.598108
  H      -6.842015     -4.582347      1.293923
  H      -9.526128     -2.077517      2.413793
  H     -10.057261     -3.104447      3.760952
  H      -8.472086     -2.301392      3.821314
  H     -10.521727     -4.805091      1.834385
  H      -9.172401     -5.347474      0.808191
  H      -9.794153     -3.684116      0.666277
  H      -8.339712     -6.150556      2.790624
  H      -9.400576     -5.360476      3.935726
  H      -6.933140     -6.741384      6.173330
  H      -7.926406     -7.466825      4.884125
  H      -8.652894     -6.292350      5.998451
  H      -8.307275     -3.921775      5.797146
  H      -6.627072     -4.287213      6.260568
  H      -6.966337     -3.246358      4.848511
  H      -0.170113     -3.199014     10.573347
  H       0.906501     -2.331559      9.458158
  H      -0.632928     -1.608427      9.947057
  H      -0.806044     -2.527582      7.622751
  H      -1.931793     -3.285119      8.745762
  H      -0.248978     -6.632271      8.834679
  H      -1.566290     -5.662920      9.535743
  H       0.112787     -5.378230     10.035179
  H       1.542618     -5.472438      7.397897
  H       1.738458     -4.182598      8.601102
  H       1.334107     -3.772032      6.915043
  H      -0.381547     -5.821701      6.289267
  H      -0.940320     -4.176937      6.025489
  H      -3.444396     -4.813171      8.375288
  H      -3.341215     -3.604434      7.083681
  H      -4.518186     -4.946734      6.954494
  H      -3.667495     -7.351011      6.810317
  H      -1.920126     -7.684051      6.742018
  H      -2.628230     -7.005990      8.211943
  N      -4.617435     -2.719976      5.172684
  H      -5.040823     -2.929635      6.080551
  H      -5.241172     -2.052113      4.712518
  H      -3.753075     -2.204109      5.371042
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.996896144913
  N      -3.369119     -3.588112      2.405292
  C      -3.508435     -4.364608      1.172298
  C      -2.960068     -5.763320      1.424959
  N      -3.663006     -6.334985      2.601500
  C      -4.935481     -6.965330      2.181434
  C      -5.905759     -6.977205      3.341951
  N      -5.989468     -5.637873      3.943151
  Mo     -4.197482     -4.657824      3.945975
  N      -2.836649     -5.570303      5.103213
  C      -1.959126     -6.476713      4.335818
  C      -2.798541     -7.277396      3.358638
  H      -1.410119     -7.194163      4.968799
  H      -1.184301     -5.907232      3.783801
  H      -3.453686     -7.955548      3.923736
  H      -2.183377     -7.881898      2.666170
  H      -6.876904     -7.321417      2.943508
  H      -5.599549     -7.745151      4.083134
  H      -5.352025     -6.343089      1.377220
  H      -4.754167     -7.982611      1.781662
  H      -2.972627     -3.947257      0.308623
  H      -4.567138     -4.434085      0.854202
  H      -1.891677     -5.681335      1.668690
  H      -3.072881     -6.437458      0.554093
  C       1.401678      0.308104      1.590945
  C       0.296450     -0.690886      1.941351
  C      -0.693771     -1.031962      0.805851
  C      -1.464090      0.231017      0.374789
  C       0.088296     -1.535560     -0.426070
  C      -1.658016     -2.212719      1.157515
  C      -2.585454     -2.303208      2.404523
  C      -1.727857     -2.319229      3.690605
  C      -3.568918     -1.117364      2.412424
  C      -7.213263     -2.489434      0.841721
  C      -7.217353     -3.669968      1.812435
  C      -8.573384     -4.033192      2.453482
  C      -9.192363     -2.809672      3.156683
  C      -9.563802     -4.477665      1.358285
  C      -8.439868     -5.254084      3.410616
  C      -7.339657     -5.382248      4.512825
  C      -7.760555     -6.561017      5.425139
  C      -7.323911     -4.145621      5.406453
  C      -0.066382     -2.506913      9.571505
  C      -0.813642     -3.177045      8.415542
  C      -0.321645     -4.588240      8.003022
  C      -0.502851     -5.581101      9.159339
  C       1.180096     -4.516029      7.662614
  C      -1.017908     -5.054088      6.688055
  C      -2.493237     -5.546997      6.563846
  C      -3.485574     -4.634533      7.279855
  C      -2.696400     -6.964738      7.148309
  H       0.990997      1.261045      1.225236
  H       2.005823      0.530755      2.482674
  H       2.085921     -0.080015      0.821723
  H       0.761120     -1.626334      2.295938
  H      -0.275222     -0.290032      2.791751
  H      -2.276840     -0.027104     -0.320330
  H      -1.902741      0.761420      1.226475
  H      -0.796464      0.934512     -0.143757
  H       0.715059     -2.405018     -0.172067
  H       0.738160     -0.751390     -0.837104
  H      -0.606370     -1.841657     -1.222873
  H      -2.300593     -2.282462      0.266418
  H      -1.042868     -3.130220      1.168565
  H      -1.480787     -1.312499      4.053925
  H      -0.787281     -2.861486      3.517583
  H      -2.236189     -2.876838      4.487970
  H      -4.315784     -1.238068      3.205544
  H      -3.059884     -0.156251      2.573839
  H      -4.113428     -1.064535      1.456663
  H      -6.198623     -2.339441      0.443371
  H      -7.885510     -2.643632     -0.016144
  H      -7.511199     -1.551753      1.335169
  H      -6.485931     -3.472148      2.614259
  H      -6.836451     -4.567155      1.295596
  H      -9.533655     -2.072024      2.415897
  H     -10.067791     -3.107584      3.754626
  H      -8.485583     -2.301539      3.826112
  H     -10.520481     -4.790220      1.805710
  H      -9.162627     -5.330818      0.789290
  H      -9.779703     -3.664693      0.650227
  H      -8.351244     -6.147279      2.769534
  H      -9.416581     -5.362851      3.914752
  H      -6.961803     -6.767893      6.154127
  H      -7.952784     -7.481510      4.856015
  H      -8.680456     -6.313311      5.976483
  H      -8.330952     -3.951502      5.801012
  H      -6.647114     -4.309850      6.258292
  H      -6.999038     -3.259307      4.857325
  H      -0.079445     -3.126880     10.480209
  H       0.983824     -2.295994      9.324392
  H      -0.541520     -1.547087      9.824152
  H      -0.757200     -2.525649      7.525443
  H      -1.876804     -3.235707      8.684905
  H      -0.235175     -6.600983      8.845764
  H      -1.539148     -5.600108      9.525684
  H       0.144984     -5.316802     10.008531
  H       1.552744     -5.505180      7.356273
  H       1.778303     -4.187388      8.524557
  H       1.361513     -3.814829      6.832382
  H      -0.390118     -5.864006      6.281858
  H      -0.919755     -4.218019      5.974660
  H      -3.408532     -4.749850      8.369314
  H      -3.311673     -3.579824      7.042924
  H      -4.505938     -4.909830      6.970387
  H      -3.692349     -7.328875      6.851310
  H      -1.947098     -7.685183      6.789421
  H      -2.646019     -6.965094      8.245159
  N      -4.658702     -2.733254      5.164015
  H      -5.071125     -2.934834      6.077635
  H      -5.299982     -2.086982      4.695901
  H      -3.806582     -2.195104      5.348807
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.996972850644
  N      -3.347363     -3.616126      2.405619
  C      -3.484697     -4.387765      1.169640
  C      -2.952919     -5.791823      1.427103
  N      -3.666458     -6.355475      2.601491
  C      -4.942511     -6.974519      2.175162
  C      -5.916806     -6.984697      3.331887
  N      -5.997295     -5.647433      3.938308
  Mo     -4.199018     -4.675179      3.940126
  N      -2.844111     -5.588264      5.102688
  C      -1.972587     -6.508082      4.344113
  C      -2.813894     -7.303860      3.364730
  H      -1.437603     -7.229622      4.984482
  H      -1.187346     -5.949240      3.795162
  H      -3.477984     -7.975142      3.927747
  H      -2.200141     -7.915121      2.676836
  H      -6.888048     -7.323377      2.928497
  H      -5.617114     -7.756573      4.071457
  H      -5.351356     -6.345353      1.372230
  H      -4.767249     -7.991391      1.771953
  H      -2.931699     -3.976293      0.313831
  H      -4.540379     -4.444447      0.838396
  H      -1.884738     -5.720135      1.675294
  H      -3.068995     -6.465573      0.556653
  C       1.388013      0.332797      1.631418
  C       0.289070     -0.676084      1.974017
  C      -0.682139     -1.037029      0.827772
  C      -1.462367      0.213460      0.378631
  C       0.123004     -1.538821     -0.389182
  C      -1.636100     -2.227756      1.175158
  C      -2.587750     -2.317570      2.404233
  C      -1.755907     -2.305898      3.706540
  C      -3.594003     -1.151887      2.377975
  C      -7.202574     -2.445851      0.885915
  C      -7.209459     -3.638887      1.840524
  C      -8.570930     -4.017033      2.463197
  C      -9.201620     -2.805643      3.177396
  C      -9.548860     -4.449405      1.352060
  C      -8.443188     -5.251404      3.403980
  C      -7.347871     -5.393929      4.508181
  C      -7.774316     -6.580484      5.408614
  C      -7.334042     -4.167540      5.415447
  C      -0.045915     -2.483094      9.519293
  C      -0.800120     -3.166591      8.375964
  C      -0.309602     -4.581308      7.975289
  C      -0.484906     -5.562828      9.142087
  C       1.189996     -4.511733      7.626195
  C      -1.013015     -5.060492      6.669957
  C      -2.492297     -5.544559      6.560511
  C      -3.472881     -4.612432      7.266313
  C      -2.703304     -6.951182      7.168120
  H       0.972177      1.277417      1.251194
  H       1.975424      0.570963      2.530057
  H       2.088193     -0.053097      0.876808
  H       0.758263     -1.603751      2.342459
  H      -0.297822     -0.274529      2.812570
  H      -2.266611     -0.059706     -0.320552
  H      -1.912198      0.745030      1.221771
  H      -0.797991      0.919953     -0.140324
  H       0.755218     -2.399762     -0.120723
  H       0.770728     -0.749490     -0.794699
  H      -0.556112     -1.856896     -1.194768
  H      -2.258650     -2.319022      0.271596
  H      -1.007210     -3.135452      1.211957
  H      -1.522849     -1.291915      4.058891
  H      -0.809239     -2.844862      3.559255
  H      -2.275925     -2.853779      4.502990
  H      -4.359304     -1.283974      3.151292
  H      -3.111850     -0.178646      2.544837
  H      -4.114893     -1.116763      1.409040
  H      -6.186028     -2.289996      0.493655
  H      -7.872162     -2.589421      0.024074
  H      -7.502498     -1.514716      1.390768
  H      -6.485920     -3.448339      2.651406
  H      -6.819251     -4.527383      1.315433
  H      -9.538944     -2.059496      2.443453
  H     -10.081097     -3.115315      3.763110
  H      -8.503650     -2.303015      3.860031
  H     -10.508685     -4.771377      1.785772
  H      -9.139575     -5.293369      0.775253
  H      -9.760601     -3.627434      0.653382
  H      -8.352065     -6.136041      2.751228
  H      -9.422358     -5.367050      3.901737
  H      -6.978431     -6.793147      6.138585
  H      -7.965474     -7.495892      4.831900
  H      -8.695957     -6.336502      5.958341
  H      -8.340292     -3.984045      5.816693
  H      -6.652231     -4.337031      6.261997
  H      -7.019307     -3.271925      4.876122
  H      -0.048500     -3.094095     10.433808
  H       1.001071     -2.270929      9.261003
  H      -0.521996     -1.523043      9.767169
  H      -0.750180     -2.524399      7.479016
  H      -1.861313     -3.223870      8.652868
  H      -0.214043     -6.585030      8.838981
  H      -1.520568     -5.581721      9.509619
  H       0.162878     -5.287304      9.987383
  H       1.561265     -5.502807      7.325037
  H       1.792996     -4.177214      8.481907
  H       1.365971     -3.816350      6.790282
  H      -0.391720     -5.879801      6.273492
  H      -0.911244     -4.234529      5.945421
  H      -3.386501     -4.705925      8.356513
  H      -3.295342     -3.564091      7.005261
  H      -4.497007     -4.887624      6.972832
  H      -3.699995     -7.314302      6.875304
  H      -1.957321     -7.680391      6.822642
  H      -2.654389     -6.934232      8.264481
  N      -4.687682     -2.745021      5.147008
  H      -5.095714     -2.940818      6.063370
  H      -5.340987     -2.117803      4.670323
  H      -3.846778     -2.187705      5.323718
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.997045618016
  N      -3.328458     -3.628422      2.408903
  C      -3.459664     -4.398302      1.171818
  C      -2.939875     -5.806029      1.434885
  N      -3.665976     -6.364743      2.604594
  C      -4.943947     -6.974211      2.169498
  C      -5.924275     -6.981344      3.320760
  N      -6.003220     -5.644892      3.929311
  Mo     -4.198627     -4.682811      3.938414
  N      -2.853605     -5.599558      5.108586
  C      -1.986122     -6.529425      4.357449
  C      -2.826232     -7.319947      3.373841
  H      -1.462157     -7.254349      5.003432
  H      -1.192978     -5.977485      3.812482
  H      -3.499346     -7.986071      3.932433
  H      -2.212057     -7.936032      2.690611
  H      -6.894905     -7.316406      2.912259
  H      -5.630740     -7.754931      4.061006
  H      -5.344633     -6.341476      1.364980
  H      -4.772950     -7.991390      1.765956
  H      -2.893130     -3.990632      0.322639
  H      -4.512440     -4.447183      0.828717
  H      -1.873026     -5.741563      1.691967
  H      -3.054247     -6.479202      0.563949
  C       1.386608      0.351104      1.661982
  C       0.294411     -0.665784      2.001005
  C      -0.665677     -1.040475      0.849380
  C      -1.454663      0.199990      0.389278
  C       0.154166     -1.540580     -0.358348
  C      -1.610365     -2.237748      1.195777
  C      -2.576243     -2.326278      2.413536
  C      -1.761931     -2.307584      3.725176
  C      -3.588909     -1.167313      2.372462
  C      -7.244997     -2.428226      0.880024
  C      -7.232254     -3.618621      1.840093
  C      -8.589107     -4.015208      2.460619
  C      -9.233959     -2.814045      3.179537
  C      -9.560520     -4.451905      1.346140
  C      -8.451172     -5.253246      3.395759
  C      -7.355672     -5.395530      4.499791
  C      -7.779737     -6.585288      5.397828
  C      -7.347791     -4.173025      5.411967
  C      -0.008638     -2.478712      9.491415
  C      -0.778404     -3.163143      8.359633
  C      -0.294051     -4.578432      7.952639
  C      -0.455569     -5.559355      9.122190
  C       1.201760     -4.509460      7.584439
  C      -1.013984     -5.058929      6.656309
  C      -2.496761     -5.536986      6.563472
  C      -3.466089     -4.585356      7.258807
  C      -2.714934     -6.932252      7.193486
  H       0.964311      1.291042      1.278070
  H       1.966872      0.596711      2.563244
  H       2.094030     -0.029702      0.911816
  H       0.768636     -1.587751      2.376615
  H      -0.300655     -0.264577      2.833828
  H      -2.251559     -0.084253     -0.313205
  H      -1.913817      0.730217      1.227261
  H      -0.793726      0.909545     -0.129087
  H       0.792174     -2.393896     -0.079498
  H       0.798530     -0.747370     -0.761900
  H      -0.514484     -1.868886     -1.168884
  H      -2.219865     -2.345462      0.285728
  H      -0.970883     -3.137090      1.250391
  H      -1.532743     -1.292133      4.075172
  H      -0.814888     -2.849344      3.592316
  H      -2.294430     -2.848560      4.517072
  H      -4.367617     -1.307605      3.131014
  H      -3.119370     -0.190122      2.549056
  H      -4.093082     -1.134583      1.395675
  H      -6.233659     -2.261885      0.481244
  H      -7.917919     -2.583834      0.023280
  H      -7.552258     -1.497709      1.382769
  H      -6.512832     -3.415407      2.651187
  H      -6.828318     -4.503468      1.317937
  H      -9.573874     -2.065501      2.449341
  H     -10.113330     -3.135501      3.757997
  H      -8.544624     -2.310283      3.868803
  H     -10.515830     -4.788468      1.777200
  H      -9.140945     -5.286818      0.763940
  H      -9.781988     -3.627477      0.653462
  H      -8.354825     -6.134444      2.738874
  H      -9.429528     -5.377453      3.893074
  H      -6.985735     -6.791827      6.131908
  H      -7.962293     -7.502066      4.820995
  H      -8.705907     -6.347034      5.942812
  H      -8.355028     -3.998125      5.814968
  H      -6.664582     -4.342254      6.257574
  H      -7.040635     -3.271823      4.877357
  H       0.000033     -3.087481     10.406749
  H       1.034934     -2.269355      9.218979
  H      -0.479752     -1.517220      9.744084
  H      -0.740049     -2.520955      7.462513
  H      -1.835515     -3.220079      8.650240
  H      -0.188976     -6.581882      8.816232
  H      -1.487141     -5.577261      9.501444
  H       0.202219     -5.282923      9.959585
  H       1.568376     -5.499728      7.274450
  H       1.816066     -4.178416      8.434004
  H       1.367796     -3.810851      6.749256
  H      -0.398746     -5.881097      6.256251
  H      -0.916507     -4.235138      5.928488
  H      -3.371623     -4.658836      8.351241
  H      -3.282164     -3.543087      6.974699
  H      -4.495368     -4.860051      6.979614
  H      -3.716319     -7.292411      6.910547
  H      -1.975359     -7.670712      6.854203
  H      -2.660148     -6.898564      8.289812
  N      -4.707942     -2.749439      5.137212
  H      -5.112124     -2.944918      6.055508
  H      -5.374507     -2.139695      4.656619
  H      -3.879077     -2.173363      5.309017
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.997101894260
  N      -3.322931     -3.634956      2.406649
  C      -3.451326     -4.406947      1.171078
  C      -2.934289     -5.814856      1.437465
  N      -3.666425     -6.371673      2.604023
  C      -4.944022     -6.977264      2.163513
  C      -5.927963     -6.983637      3.311275
  N      -6.006234     -5.648113      3.922032
  Mo     -4.200692     -4.688574      3.935051
  N      -2.858458     -5.603957      5.107715
  C      -1.992762     -6.539743      4.360996
  C      -2.833017     -7.329279      3.377006
  H      -1.472143     -7.264394      5.009857
  H      -1.197271     -5.991567      3.815795
  H      -3.510603     -7.991775      3.934502
  H      -2.219204     -7.948752      2.696534
  H      -6.897801     -7.316249      2.899412
  H      -5.638149     -7.758709      4.051186
  H      -5.340449     -6.343892      1.357507
  H      -4.774261     -7.994845      1.760231
  H      -2.882280     -4.001914      0.322626
  H      -4.503011     -4.455218      0.824533
  H      -1.868917     -5.751787      1.700027
  H      -3.045970     -6.488544      0.566474
  C       1.374967      0.369489      1.663782
  C       0.288522     -0.654111      2.003182
  C      -0.663560     -1.041949      0.849398
  C      -1.456564      0.190695      0.377575
  C       0.165499     -1.543861     -0.349975
  C      -1.601849     -2.243571      1.198087
  C      -2.571836     -2.332019      2.412553
  C      -1.762460     -2.311092      3.726852
  C      -3.585726     -1.174195      2.367677
  C      -7.231881     -2.412550      0.904945
  C      -7.226095     -3.605534      1.861716
  C      -8.588160     -4.008246      2.468560
  C      -9.239933     -2.814335      3.193304
  C      -9.551294     -4.437221      1.343537
  C      -8.454158     -5.252792      3.395860
  C      -7.357858     -5.403521      4.497815
  C      -7.780774     -6.599670      5.388061
  C      -7.348800     -4.188379      5.419294
  C      -0.000513     -2.473779      9.481580
  C      -0.773870     -3.156964      8.351536
  C      -0.295507     -4.574862      7.946253
  C      -0.457739     -5.552468      9.118135
  C       1.199508     -4.511379      7.574899
  C      -1.019481     -5.056538      6.652501
  C      -2.502418     -5.534354      6.562607
  C      -3.468630     -4.576036      7.252602
  C      -2.723766     -6.925191      7.200467
  H       0.947494      1.305409      1.275266
  H       1.950992      0.622506      2.565625
  H       2.086882     -0.008664      0.917470
  H       0.767189     -1.570962      2.386115
  H      -0.312282     -0.252439      2.830925
  H      -2.246390     -0.102467     -0.329395
  H      -1.924333      0.720880      1.209041
  H      -0.796340      0.901882     -0.139190
  H       0.808202     -2.389673     -0.060822
  H       0.806205     -0.748460     -0.756151
  H      -0.496093     -1.883591     -1.161552
  H      -2.207298     -2.359558      0.286476
  H      -0.956654     -3.138392      1.259687
  H      -1.533553     -1.294916      4.075561
  H      -0.815975     -2.855102      3.599155
  H      -2.300812     -2.849483      4.517049
  H      -4.369341     -1.318682      3.119170
  H      -3.120182     -0.196362      2.550222
  H      -4.082589     -1.139919      1.387867
  H      -6.216027     -2.241024      0.517874
  H      -7.893634     -2.567763      0.039708
  H      -7.549918     -1.485808      1.407098
  H      -6.516683     -3.404374      2.680965
  H      -6.812174     -4.485982      1.340657
  H      -9.570365     -2.056018      2.467562
  H     -10.127199     -3.141873      3.757502
  H      -8.557661     -2.320271      3.896870
  H     -10.507700     -4.782616      1.766078
  H      -9.124246     -5.263930      0.755082
  H      -9.772842     -3.606429      0.657972
  H      -8.359230     -6.129594      2.733554
  H      -9.432839     -5.378350      3.892412
  H      -6.987694     -6.809183      6.120843
  H      -7.962206     -7.513195      4.806886
  H      -8.706830     -6.366612      5.933555
  H      -8.354636     -4.020720      5.828956
  H      -6.661355     -4.362294      6.260280
  H      -7.048526     -3.280769      4.891102
  H       0.000999     -3.078436     10.400424
  H       1.046090     -2.274873      9.210374
  H      -0.464101     -1.506836      9.728646
  H      -0.734033     -2.515954      7.453291
  H      -1.831507     -3.209405      8.642881
  H      -0.198383     -6.577067      8.812793
  H      -1.487695     -5.563782      9.501321
  H       0.204910     -5.277394      9.952070
  H       1.561916     -5.503342      7.265074
  H       1.816137     -4.180978      8.422904
  H       1.366832     -3.814025      6.738954
  H      -0.404901     -5.878203      6.251118
  H      -0.924898     -4.233134      5.924003
  H      -3.377401     -4.647822      8.345214
  H      -3.277797     -3.535899      6.965976
  H      -4.498433     -4.846253      6.972089
  H      -3.727788     -7.282558      6.923081
  H      -1.988460     -7.667943      6.861015
  H      -2.664424     -6.885677      8.296094
  N      -4.713349     -2.753322      5.127668
  H      -5.116206     -2.949434      6.046635
  H      -5.385379     -2.148784      4.647542
  H      -3.888599     -2.170455      5.298108
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.997145977905
  N      -3.321280     -3.634518      2.406065
  C      -3.446689     -4.409695      1.172459
  C      -2.929088     -5.816645      1.441385
  N      -3.665500     -6.372738      2.604678
  C      -4.942043     -6.975990      2.159382
  C      -5.929670     -6.982225      3.303956
  N      -6.006548     -5.647716      3.917362
  Mo     -4.201273     -4.689606      3.934598
  N      -2.859605     -5.603850      5.107829
  C      -1.994981     -6.543160      4.363783
  C      -2.836598     -7.331856      3.380172
  H      -1.475154     -7.266952      5.013832
  H      -1.198665     -5.997763      3.817492
  H      -3.517425     -7.991090      3.937340
  H      -2.223807     -7.954295      2.701563
  H      -6.898897     -7.311379      2.888204
  H      -5.644185     -7.759812      4.042860
  H      -5.334898     -6.342535      1.351930
  H      -4.772922     -7.994021      1.756224
  H      -2.878551     -4.006596      0.322866
  H      -4.497616     -4.460147      0.824247
  H      -1.865379     -5.752672      1.708736
  H      -3.037021     -6.491177      0.570341
  C       1.372678      0.373524      1.663306
  C       0.287505     -0.651736      2.001020
  C      -0.662233     -1.041551      0.846163
  C      -1.454914      0.189647      0.371558
  C       0.169003     -1.544572     -0.351736
  C      -1.599303     -2.243341      1.195284
  C      -2.566836     -2.332975      2.412037
  C      -1.754774     -2.315664      3.725478
  C      -3.577605     -1.171267      2.372902
  C      -7.237808     -2.408726      0.909718
  C      -7.231219     -3.601139      1.866042
  C      -8.592670     -4.009190      2.469627
  C      -9.248499     -2.819707      3.197804
  C      -9.553684     -4.438529      1.343004
  C      -8.456068     -5.254076      3.395963
  C      -7.357600     -5.404621      4.496629
  C      -7.779054     -6.601400      5.386592
  C      -7.347960     -4.189667      5.419097
  C      -0.002144     -2.474993      9.484321
  C      -0.774024     -3.157044      8.352428
  C      -0.295861     -4.574450      7.946113
  C      -0.456255     -5.552397      9.118013
  C       1.198169     -4.511266      7.572477
  C      -1.021748     -5.054645      6.653010
  C      -2.504095     -5.533230      6.563350
  C      -3.468230     -4.572641      7.252966
  C      -2.726570     -6.922837      7.202952
  H       0.943851      1.310260      1.278364
  H       1.950005      0.624418      2.565011
  H       2.083788     -0.002203      0.914479
  H       0.767488     -1.567777      2.384147
  H      -0.314582     -0.250993      2.828946
  H      -2.240041     -0.104634     -0.340538
  H      -1.928201      0.717236      1.201050
  H      -0.793289      0.902309     -0.141031
  H       0.815235     -2.386424     -0.058871
  H       0.806742     -0.748547     -0.761021
  H      -0.490763     -1.890453     -1.162365
  H      -2.207216     -2.357423      0.285335
  H      -0.954059     -3.138270      1.252890
  H      -1.521226     -1.300090      4.073898
  H      -0.810582     -2.863980      3.597437
  H      -2.297149     -2.851996      4.515406
  H      -4.362274     -1.318311      3.121929
  H      -3.108740     -0.196586      2.562571
  H      -4.072590     -1.129434      1.392494
  H      -6.220362     -2.229222      0.530471
  H      -7.890651     -2.569594      0.038951
  H      -7.568124     -1.485200      1.408535
  H      -6.526532     -3.397567      2.687584
  H      -6.810580     -4.478443      1.347435
  H      -9.573875     -2.055676      2.476350
  H     -10.139807     -3.151487      3.752572
  H      -8.570809     -2.332200      3.910344
  H     -10.506969     -4.793638      1.764605
  H      -9.120640     -5.258242      0.749128
  H      -9.782484     -3.605376      0.662979
  H      -8.361787     -6.130652      2.733250
  H      -9.433874     -5.379403      3.894424
  H      -6.988081     -6.808635      6.123674
  H      -7.955652     -7.516575      4.805313
  H      -8.708669     -6.370060      5.928415
  H      -8.352821     -4.025398      5.833588
  H      -6.656711     -4.362462      6.257565
  H      -7.053293     -3.280113      4.890622
  H      -0.007984     -3.077116     10.405255
  H       1.046649     -2.282108      9.217563
  H      -0.461849     -1.505506      9.726546
  H      -0.734161     -2.515143      7.454410
  H      -1.832186     -3.209867      8.642910
  H      -0.202968     -6.577694      8.810313
  H      -1.484249     -5.559749      9.506623
  H       0.211834     -5.280396      9.948418
  H       1.559374     -5.503275      7.262045
  H       1.815729     -4.181074      8.419557
  H       1.365242     -3.813686      6.736428
  H      -0.406885     -5.874203      6.248031
  H      -0.931163     -4.229623      5.926011
  H      -3.380311     -4.649024      8.345526
  H      -3.271273     -3.532824      6.969887
  H      -4.498538     -4.837625      6.968848
  H      -3.732654     -7.276959      6.930347
  H      -1.995518     -7.668199      6.860025
  H      -2.662030     -6.882274      8.297654
  N      -4.708796     -2.751478      5.121503
  H      -5.107927     -2.947429      6.042241
  H      -5.385884     -2.149075      4.645278
  H      -3.885199     -2.165347      5.288264
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.997173172984
  N      -3.320778     -3.637867      2.407595
  C      -3.438994     -4.415684      1.175080
  C      -2.923923     -5.822309      1.449615
  N      -3.667241     -6.375521      2.609427
  C      -4.942851     -6.975669      2.158412
  C      -5.934774     -6.980970      3.299233
  N      -6.011095     -5.646963      3.913898
  Mo     -4.204670     -4.690944      3.935659
  N      -2.866267     -5.604932      5.113379
  C      -2.002893     -6.549368      4.374361
  C      -2.844763     -7.336202      3.389447
  H      -1.488105     -7.273617      5.027755
  H      -1.202178     -6.009369      3.829170
  H      -3.530202     -7.991468      3.945425
  H      -2.232245     -7.962453      2.714176
  H      -6.902979     -7.307738      2.879297
  H      -5.653631     -7.760223      4.038016
  H      -5.331236     -6.341210      1.349583
  H      -4.774581     -7.994028      1.755233
  H      -2.865899     -4.015120      0.327380
  H      -4.487716     -4.466365      0.819714
  H      -1.861927     -5.758373      1.722943
  H      -3.027183     -6.498404      0.579176
  C       1.355324      0.392022      1.675851
  C       0.274985     -0.639842      2.009834
  C      -0.665814     -1.039033      0.851054
  C      -1.464377      0.185945      0.369065
  C       0.174878     -1.540426     -0.340956
  C      -1.597595     -2.245271      1.199880
  C      -2.567485     -2.335712      2.414125
  C      -1.759148     -2.316445      3.730401
  C      -3.578102     -1.173631      2.371307
  C      -7.230937     -2.413132      0.903445
  C      -7.228817     -3.602862      1.863582
  C      -8.592162     -4.007997      2.463981
  C      -9.248027     -2.817191      3.190040
  C      -9.550953     -4.436418      1.335648
  C      -8.460494     -5.251938      3.393021
  C      -7.362129     -5.405392      4.494035
  C      -7.784138     -6.604425      5.380291
  C      -7.352568     -4.192837      5.419650
  C       0.028675     -2.478788      9.473715
  C      -0.754016     -3.157972      8.347090
  C      -0.286927     -4.579266      7.940829
  C      -0.446603     -5.553698      9.115831
  C       1.205483     -4.526667      7.558990
  C      -1.022090     -5.057697      6.651969
  C      -2.507511     -5.528265      6.568131
  C      -3.465412     -4.558250      7.253769
  C      -2.736248     -6.913162      7.215988
  H       0.922577      1.326313      1.289545
  H       1.928343      0.646244      2.579349
  H       2.070845      0.020357      0.929354
  H       0.758913     -1.551892      2.397596
  H      -0.333915     -0.241381      2.833708
  H      -2.241533     -0.115244     -0.349221
  H      -1.947944      0.709179      1.194455
  H      -0.804243      0.903812     -0.138915
  H       0.828154     -2.374447     -0.040883
  H       0.806481     -0.740488     -0.752135
  H      -0.478103     -1.897353     -1.152138
  H      -2.203781     -2.363528      0.288985
  H      -0.949237     -3.137692      1.259971
  H      -1.524478     -1.300126      4.075940
  H      -0.815862     -2.867363      3.608170
  H      -2.306580     -2.848598      4.519648
  H      -4.366278     -1.323100      3.116573
  H      -3.108692     -0.198697      2.565347
  H      -4.067959     -1.130779      1.387557
  H      -6.211995     -2.233023      0.529394
  H      -7.877320     -2.578231      0.028772
  H      -7.566984     -1.488767      1.396611
  H      -6.527804     -3.397459      2.687522
  H      -6.805462     -4.481451      1.350086
  H      -9.564612     -2.048765      2.468896
  H     -10.145546     -3.147415      3.736171
  H      -8.573673     -2.336183      3.910089
  H     -10.504367     -4.793586      1.755626
  H      -9.115624     -5.254317      0.741075
  H      -9.780050     -3.602290      0.656663
  H      -8.369342     -6.129650      2.731670
  H      -9.438747     -5.372402      3.891982
  H      -6.994222     -6.814524      6.117113
  H      -7.960980     -7.517748      4.796389
  H      -8.713674     -6.374082      5.922126
  H      -8.356646     -4.032167      5.837826
  H      -6.658689     -4.366217      6.255746
  H      -7.062545     -3.280938      4.892508
  H       0.021710     -3.078139     10.396464
  H       1.077866     -2.295127      9.202224
  H      -0.422096     -1.504695      9.714765
  H      -0.716108     -2.517922      7.447500
  H      -1.810649     -3.203874      8.644081
  H      -0.204823     -6.581693      8.807802
  H      -1.471552     -5.551347      9.512841
  H       0.230568     -5.286075      9.940346
  H       1.558406     -5.521873      7.249040
  H       1.829764     -4.198367      8.402017
  H       1.372945     -3.832367      6.720258
  H      -0.413881     -5.881976      6.245940
  H      -0.930197     -4.235100      5.922483
  H      -3.375838     -4.629460      8.346701
  H      -3.263151     -3.520995      6.963882
  H      -4.497729     -4.819812      6.972954
  H      -3.745381     -7.262489      6.948615
  H      -2.011217     -7.665507      6.875132
  H      -2.667844     -6.866207      8.310076
  N      -4.716892     -2.750255      5.114657
  H      -5.112618     -2.945768      6.037351
  H      -5.399574     -2.155184      4.637548
  H      -3.897457     -2.156073      5.276646
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.997194961708
  N      -3.320987     -3.641431      2.406143
  C      -3.432881     -4.421468      1.174331
  C      -2.920303     -5.828358      1.452741
  N      -3.668461     -6.379653      2.610191
  C      -4.944225     -6.976876      2.156264
  C      -5.938115     -6.980460      3.295228
  N      -6.011538     -5.646792      3.911117
  Mo     -4.203304     -4.693900      3.934897
  N      -2.866880     -5.609559      5.114072
  C      -2.006337     -6.558292      4.377660
  C      -2.850490     -7.342256      3.392332
  H      -1.496501     -7.284381      5.032906
  H      -1.201170     -6.023752      3.833349
  H      -3.539316     -7.993981      3.948265
  H      -2.239748     -7.972064      2.718547
  H      -6.906477     -7.304126      2.873109
  H      -5.660565     -7.761592      4.033335
  H      -5.329623     -6.341490      1.346762
  H      -4.777558     -7.995513      1.752993
  H      -2.855675     -4.022475      0.328429
  H      -4.479803     -4.472002      0.812939
  H      -1.859082     -5.764874      1.730042
  H      -3.020325     -6.505428      0.582545
  C       1.346147      0.399180      1.684984
  C       0.266554     -0.634506      2.015516
  C      -0.668802     -1.036611      0.853352
  C      -1.469966      0.186133      0.368815
  C       0.178024     -1.535765     -0.335866
  C      -1.598626     -2.245220      1.199665
  C      -2.566918     -2.339757      2.414856
  C      -1.757172     -2.324960      3.731080
  C      -3.577013     -1.176184      2.376927
  C      -7.229599     -2.416127      0.896946
  C      -7.227582     -3.601346      1.862691
  C      -8.590570     -4.003531      2.464643
  C      -9.243823     -2.810770      3.189517
  C      -9.550706     -4.431756      1.337821
  C      -8.461626     -5.246463      3.395558
  C      -7.361183     -5.404070      4.493832
  C      -7.784213     -6.604180      5.377657
  C      -7.347828     -4.193573      5.421864
  C       0.027979     -2.474436      9.463773
  C      -0.753408     -3.157478      8.338642
  C      -0.285032     -4.579166      7.937236
  C      -0.443343     -5.550009      9.115635
  C       1.206870     -4.526649      7.554570
  C      -1.020151     -5.061341      6.650472
  C      -2.506064     -5.530054      6.568371
  C      -3.462636     -4.556819      7.251586
  C      -2.736246     -6.912727      7.220110
  H       0.912893      1.333819      1.300159
  H       1.917999      0.652225      2.589826
  H       2.062858      0.029481      0.938011
  H       0.751185     -1.545290      2.405310
  H      -0.346323     -0.237005      2.837371
  H      -2.240141     -0.116670     -0.356199
  H      -1.961916      0.703790      1.192492
  H      -0.809527      0.908531     -0.132402
  H       0.836602     -2.364783     -0.032499
  H       0.804940     -0.732848     -0.747753
  H      -0.470711     -1.899444     -1.147431
  H      -2.206376     -2.361461      0.289332
  H      -0.949599     -3.137540      1.255507
  H      -1.517744     -1.310050      4.076762
  H      -0.815899     -2.879837      3.608949
  H      -2.307355     -2.853835      4.520270
  H      -4.367386     -1.330680      3.119140
  H      -3.105637     -0.204192      2.580045
  H      -4.063862     -1.125186      1.391709
  H      -6.210267     -2.234458      0.525752
  H      -7.871860     -2.588359      0.020523
  H      -7.570712     -1.489947      1.383343
  H      -6.526426     -3.391725      2.685673
  H      -6.803983     -4.482790      1.354292
  H      -9.553336     -2.039247      2.469131
  H     -10.145484     -3.138328      3.729786
  H      -8.571092     -2.335111      3.914318
  H     -10.503295     -4.789909      1.758688
  H      -9.115561     -5.248774      0.742120
  H      -9.781087     -3.597236      0.659830
  H      -8.376463     -6.125386      2.735328
  H      -9.438660     -5.361849      3.897523
  H      -6.993926     -6.818695      6.112189
  H      -7.964640     -7.515253      4.791766
  H      -8.711724     -6.372778      5.921766
  H      -8.350162     -4.033450      5.844135
  H      -6.651069     -4.368859      6.255023
  H      -7.059997     -3.280793      4.895652
  H       0.019203     -3.070090     10.388812
  H       1.077629     -2.292270      9.193111
  H      -0.422609     -1.499356      9.700234
  H      -0.716203     -2.520443      7.436994
  H      -1.810017     -3.203546      8.635903
  H      -0.203908     -6.579365      8.810396
  H      -1.467205     -5.545002      9.515483
  H       0.236378     -5.281127      9.937481
  H       1.560437     -5.522943      7.249299
  H       1.831469     -4.194263      8.395620
  H       1.373276     -3.836101      6.712394
  H      -0.413434     -5.888100      6.247733
  H      -0.927174     -4.241683      5.917647
  H      -3.372182     -4.625429      8.344300
  H      -3.259896     -3.520575      6.958114
  H      -4.495158     -4.817967      6.972223
  H      -3.747068     -7.259789      6.956625
  H      -2.014492     -7.668316      6.879803
  H      -2.664308     -6.862921      8.314101
  N      -4.716522     -2.750151      5.111716
  H      -5.103448     -2.944541      6.038489
  H      -5.407330     -2.161676      4.637054
  H      -3.901062     -2.148962      5.265616
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.997210822120
  N      -3.324091     -3.643117      2.407750
  C      -3.429514     -4.423870      1.175736
  C      -2.918282     -5.830536      1.457258
  N      -3.670136     -6.381216      2.612579
  C      -4.945416     -6.977099      2.155188
  C      -5.942366     -6.980366      3.291502
  N      -6.014207     -5.647829      3.909433
  Mo     -4.205564     -4.695390      3.936188
  N      -2.869951     -5.611163      5.116954
  C      -2.010824     -6.562248      4.382515
  C      -2.855120     -7.344719      3.396409
  H      -1.504957     -7.289721      5.039271
  H      -1.202238     -6.031235      3.839859
  H      -3.546052     -7.994395      3.951996
  H      -2.245020     -7.976494      2.723959
  H      -6.910590     -7.300872      2.866181
  H      -5.668946     -7.763620      4.028928
  H      -5.327970     -6.340568      1.345155
  H      -4.778633     -7.995329      1.751396
  H      -2.847529     -4.025182      0.332940
  H      -4.474381     -4.474145      0.808336
  H      -1.857781     -5.766767      1.737758
  H      -3.014924     -6.508070      0.587196
  C       1.337559      0.406433      1.694678
  C       0.257462     -0.626978      2.024674
  C      -0.672205     -1.035096      0.859861
  C      -1.475638      0.184089      0.370118
  C       0.180576     -1.534000     -0.325048
  C      -1.600376     -2.245633      1.204894
  C      -2.570218     -2.341394      2.418102
  C      -1.762705     -2.327364      3.735281
  C      -3.579611     -1.177545      2.378808
  C      -7.225372     -2.421162      0.891036
  C      -7.225486     -3.604098      1.858725
  C      -8.589468     -4.002908      2.461376
  C      -9.240716     -2.807817      3.184774
  C      -9.550412     -4.430916      1.334688
  C      -8.463422     -5.245136      3.393341
  C      -7.363451     -5.403786      4.491678
  C      -7.788424     -6.603899      5.374555
  C      -7.349439     -4.193502      5.420331
  C       0.042384     -2.473346      9.451619
  C      -0.742409     -3.157118      8.329351
  C      -0.278740     -4.581414      7.931520
  C      -0.437820     -5.548275      9.113205
  C       1.212836     -4.534941      7.546022
  C      -1.017511     -5.065416      6.647729
  C      -2.505613     -5.528086      6.570419
  C      -3.457752     -4.549819      7.252596
  C      -2.739026     -6.907437      7.227575
  H       0.905556      1.339568      1.305333
  H       1.906053      0.662754      2.600690
  H       2.056702      0.034690      0.951451
  H       0.741206     -1.535424      2.420499
  H      -0.359600     -0.226790      2.841897
  H      -2.238966     -0.121718     -0.360681
  H      -1.975666      0.697863      1.190726
  H      -0.814952      0.909879     -0.125553
  H       0.843496     -2.357648     -0.017055
  H       0.803325     -0.728842     -0.738735
  H      -0.464135     -1.905234     -1.136448
  H      -2.206488     -2.363292      0.293619
  H      -0.950436     -3.137089      1.261703
  H      -1.520904     -1.313026      4.080064
  H      -0.822773     -2.884630      3.615161
  H      -2.314585     -2.853427      4.524490
  H      -4.373747     -1.334228      3.116653
  H      -3.107564     -0.206875      2.588068
  H      -4.061007     -1.122398      1.391347
  H      -6.204807     -2.239371      0.522785
  H      -7.864886     -2.596171      0.013323
  H      -7.568073     -1.493922      1.373779
  H      -6.522504     -3.393808      2.680475
  H      -6.804304     -4.487882      1.352070
  H      -9.544001     -2.034902      2.463844
  H     -10.145950     -3.131962      3.720922
  H      -8.569493     -2.335034      3.912965
  H     -10.503461     -4.788189      1.755374
  H      -9.115995     -5.248684      0.739004
  H      -9.779864     -3.596426      0.656444
  H      -8.380315     -6.125309      2.733814
  H      -9.440751     -5.358024      3.895577
  H      -6.998373     -6.820307      6.109652
  H      -7.969709     -7.514307      4.787064
  H      -8.716320     -6.371298      5.918747
  H      -8.351227     -4.033708      5.844176
  H      -6.651038     -4.368391      6.252258
  H      -7.062877     -3.280471      4.894091
  H       0.033169     -3.066616     10.377712
  H       1.091933     -2.294568      9.179255
  H      -0.405081     -1.496330      9.686236
  H      -0.704724     -2.522963      7.426009
  H      -1.798423     -3.199384      8.628402
  H      -0.202007     -6.579331      8.810951
  H      -1.460810     -5.538978      9.515312
  H       0.244404     -5.279355      9.932923
  H       1.563223     -5.533663      7.244868
  H       1.840341     -4.200729      8.384223
  H       1.379318     -3.849083      6.700258
  H      -0.415312     -5.897106      6.248118
  H      -0.921363     -4.249520      5.911009
  H      -3.363662     -4.613391      8.345369
  H      -3.254453     -3.515495      6.953375
  H      -4.491731     -4.810218      6.977818
  H      -3.751714     -7.252097      6.968219
  H      -2.020914     -7.666873      6.888987
  H      -2.663841     -6.853813      8.321391
  N      -4.720644     -2.749826      5.111011
  H      -5.101916     -2.943580      6.039893
  H      -5.415589     -2.166818      4.636342
  H      -3.907939     -2.143165      5.259371
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.997221713839
  N      -3.327473     -3.643958      2.408585
  C      -3.429932     -4.425084      1.176421
  C      -2.918635     -5.831460      1.458830
  N      -3.671199     -6.382850      2.613356
  C      -4.945707     -6.979469      2.154714
  C      -5.944140     -6.982501      3.289703
  N      -6.014688     -5.650827      3.909085
  Mo     -4.206391     -4.697326      3.936921
  N      -2.869290     -5.611856      5.117387
  C      -2.011297     -6.563550      4.382660
  C      -2.856071     -7.346153      3.397308
  H      -1.506289     -7.291851      5.039351
  H      -1.201914     -6.033496      3.840253
  H      -3.546914     -7.995152      3.953975
  H      -2.246662     -7.978812      2.724986
  H      -6.912437     -7.300701      2.862727
  H      -5.673195     -7.767049      4.026657
  H      -5.327474     -6.343217      1.344027
  H      -4.777728     -7.997535      1.751320
  H      -2.845734     -4.026176      0.335499
  H      -4.473856     -4.475371      0.806678
  H      -1.858295     -5.767215      1.740030
  H      -3.013890     -6.508974      0.588574
  C       1.334167      0.407486      1.695098
  C       0.252197     -0.623415      2.026576
  C      -0.676871     -1.033051      0.861548
  C      -1.481182      0.185215      0.371160
  C       0.176558     -1.531504     -0.323102
  C      -1.604512     -2.244241      1.206044
  C      -2.573380     -2.342177      2.419975
  C      -1.764459     -2.330559      3.735828
  C      -3.582657     -1.178175      2.383150
  C      -7.217325     -2.427488      0.884366
  C      -7.220801     -3.606362      1.857245
  C      -8.585737     -3.999105      2.461819
  C      -9.231465     -2.801234      3.184943
  C      -9.549392     -4.422767      1.335676
  C      -8.463567     -5.242315      3.392889
  C      -7.364014     -5.405821      4.490916
  C      -7.791116     -6.607265      5.371124
  C      -7.347940     -4.198134      5.422367
  C       0.044258     -2.469656      9.446599
  C      -0.738882     -3.154146      8.323711
  C      -0.277758     -4.580792      7.930800
  C      -0.439471     -5.543583      9.115507
  C       1.214517     -4.538220      7.546694
  C      -1.016085     -5.067744      6.647691
  C      -2.504823     -5.528732      6.570814
  C      -3.456501     -4.549976      7.252760
  C      -2.739588     -6.907542      7.228369
  H       0.904073      1.340322      1.302614
  H       1.901652      0.665189      2.601238
  H       2.053729      0.032630      0.953889
  H       0.734341     -1.531335      2.425609
  H      -0.365640     -0.219985      2.841866
  H      -2.241364     -0.120613     -0.362987
  H      -1.985235      0.695893      1.191183
  H      -0.820094      0.913150     -0.120767
  H       0.841785     -2.353051     -0.014588
  H       0.796954     -0.725309     -0.738342
  H      -0.468024     -1.905420     -1.133520
  H      -2.210788     -2.361305      0.294837
  H      -0.953970     -3.135451      1.261616
  H      -1.518763     -1.317098      4.080544
  H      -0.826219     -2.890316      3.613452
  H      -2.316019     -2.855553      4.526060
  H      -4.378403     -1.336811      3.118492
  H      -3.110321     -0.208996      2.597129
  H      -4.061952     -1.118250      1.395194
  H      -6.195276     -2.247858      0.519082
  H      -7.854167     -2.605883      0.005363
  H      -7.560484     -1.497565      1.361839
  H      -6.515676     -3.395447      2.677105
  H      -6.803788     -4.493889      1.353244
  H      -9.528253     -2.026285      2.463431
  H     -10.139727     -3.120137      3.718876
  H      -8.559496     -2.332440      3.914753
  H     -10.503418     -4.776406      1.756732
  H      -9.118920     -5.242020      0.739378
  H      -9.775797     -3.587098      0.657776
  H      -8.383628     -6.122224      2.732636
  H      -9.441131     -5.353019      3.895160
  H      -7.000559     -6.827549      6.104358
  H      -7.975306     -7.515295      4.781291
  H      -8.717421     -6.374140      5.917243
  H      -8.349259     -4.037385      5.846542
  H      -6.649314     -4.376237      6.253503
  H      -7.059243     -3.284763      4.898180
  H       0.030208     -3.060601     10.374018
  H       1.095207     -2.294596      9.177181
  H      -0.401094     -1.490603      9.677255
  H      -0.696493     -2.522366      7.419028
  H      -1.795796     -3.192838      8.619729
  H      -0.203765     -6.575868      8.817322
  H      -1.463010     -5.532231      9.516232
  H       0.241819     -5.272497      9.935430
  H       1.564133     -5.538861      7.250758
  H       1.841873     -4.200907      8.383890
  H       1.382367     -3.856745      6.697730
  H      -0.414608     -5.901602      6.251484
  H      -0.917576     -4.254276      5.908571
  H      -3.361263     -4.611300      8.345674
  H      -3.254456     -3.515963      6.951538
  H      -4.490619     -4.811614      6.979374
  H      -3.753002     -7.250784      6.970694
  H      -2.023119     -7.668095      6.889319
  H      -2.662752     -6.854180      8.321869
  N      -4.720398     -2.751734      5.113403
  H      -5.098534     -2.946438      6.043355
  H      -5.416532     -2.169446      4.639754
  H      -3.908091     -2.144073      5.259801
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.997227370990
  N      -3.329295     -3.645364      2.408106
  C      -3.428830     -4.427809      1.176540
  C      -2.917714     -5.833734      1.460751
  N      -3.671606     -6.384834      2.614559
  C      -4.945559     -6.981558      2.154397
  C      -5.945479     -6.983602      3.288072
  N      -6.014925     -5.652411      3.908246
  Mo     -4.206430     -4.698798      3.937252
  N      -2.869187     -5.612863      5.118643
  C      -2.012370     -6.565784      4.384213
  C      -2.857357     -7.348343      3.399194
  H      -1.508459     -7.294815      5.041153
  H      -1.202203     -6.036582      3.842164
  H      -3.548785     -7.996451      3.956346
  H      -2.248358     -7.981996      2.727428
  H      -6.913773     -7.299961      2.859781
  H      -5.676634     -7.768790      4.025043
  H      -5.326186     -6.345942      1.342684
  H      -4.776806     -7.999848      1.752051
  H      -2.842342     -4.029323      0.337201
  H      -4.471918     -4.478250      0.804813
  H      -1.857732     -5.769332      1.743099
  H      -3.011758     -6.511700      0.590661
  C       1.328393      0.412161      1.693606
  C       0.246681     -0.618484      2.026712
  C      -0.680897     -1.031498      0.861693
  C      -1.487725      0.184371      0.369944
  C       0.174097     -1.528862     -0.321999
  C      -1.606003     -2.244449      1.206600
  C      -2.574177     -2.344036      2.421126
  C      -1.764283     -2.335028      3.735885
  C      -3.583149     -1.179821      2.386678
  C      -7.209894     -2.427972      0.885198
  C      -7.216503     -3.604879      1.860091
  C      -8.583215     -3.995998      2.462404
  C      -9.228004     -2.798334      3.186369
  C      -9.546254     -4.415795      1.333983
  C      -8.463096     -5.241078      3.390856
  C      -7.364641     -5.407140      4.489410
  C      -7.792933     -6.609594      5.367944
  C      -7.348650     -4.200771      5.422438
  C       0.046742     -2.468111      9.442689
  C      -0.734487     -3.152428      8.318407
  C      -0.276658     -4.581464      7.929957
  C      -0.442018     -5.540829      9.116741
  C       1.216215     -4.543171      7.547517
  C      -1.014912     -5.070383      6.647491
  C      -2.504477     -5.528802      6.571734
  C      -3.453544     -4.547569      7.253488
  C      -2.741452     -6.906420      7.230946
  H       0.898189      1.343564      1.297460
  H       1.894096      0.672797      2.599879
  H       2.049516      0.035588      0.954896
  H       0.728980     -1.524902      2.429115
  H      -0.372626     -0.212858      2.839843
  H      -2.244618     -0.123303     -0.366910
  H      -1.996172      0.692029      1.188949
  H      -0.827478      0.914998     -0.119173
  H       0.842098     -2.347524     -0.012170
  H       0.791665     -0.721179     -0.738572
  H      -0.469287     -1.906148     -1.131663
  H      -2.211990     -2.363029      0.295460
  H      -0.953206     -3.134047      1.262636
  H      -1.514405     -1.322532      4.080645
  H      -0.828284     -2.898070      3.611421
  H      -2.316514     -2.858380      4.526915
  H      -4.381217     -1.340914      3.118718
  H      -3.111483     -0.211587      2.605753
  H      -4.059788     -1.115406      1.397892
  H      -6.186060     -2.248368      0.524624
  H      -7.842843     -2.608237      0.003972
  H      -7.555208     -1.497478      1.359620
  H      -6.512079     -3.393823      2.680593
  H      -6.800001     -4.493451      1.357374
  H      -9.518537     -2.020847      2.464846
  H     -10.139871     -3.115090      3.715688
  H      -8.557756     -2.333046      3.920239
  H     -10.501355     -4.768639      1.753185
  H      -9.116615     -5.234600      0.736428
  H      -9.770320     -3.578380      0.657539
  H      -8.383103     -6.119737      2.728846
  H      -9.441215     -5.352546      3.891994
  H      -7.002124     -6.831260      6.100479
  H      -7.977960     -7.516638      4.776853
  H      -8.718769     -6.376502      5.914750
  H      -8.350062     -4.040232      5.846386
  H      -6.649890     -4.379944      6.253305
  H      -7.059322     -3.286970      4.899282
  H       0.026791     -3.056962     10.371520
  H       1.099541     -2.297524      9.176936
  H      -0.395980     -1.486896      9.669282
  H      -0.686008     -2.522538      7.412626
  H      -1.792812     -3.186924      8.610299
  H      -0.206741     -6.574111      8.821734
  H      -1.466286     -5.527272      9.515191
  H       0.237815     -5.268260      9.937371
  H       1.564428     -5.545357      7.255103
  H       1.843113     -4.204431      8.384360
  H       1.386087     -3.864608      6.696743
  H      -0.414445     -5.906129      6.253884
  H      -0.914427     -4.258775      5.906715
  H      -3.357022     -4.606445      8.346434
  H      -3.250219     -3.514568      6.949950
  H      -4.488393     -4.808480      6.982149
  H      -3.756958     -7.247103      6.976607
  H      -2.027763     -7.669177      6.889922
  H      -2.661053     -6.852543      8.324340
  N      -4.721964     -2.753182      5.113230
  H      -5.098256     -2.948407      6.043724
  H      -5.420074     -2.173237      4.639848
  H      -3.910866     -2.143354      5.257665
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.997231304795
  N      -3.331210     -3.644511      2.408272
  C      -3.430373     -4.427502      1.176975
  C      -2.918357     -5.833020      1.461171
  N      -3.671674     -6.384539      2.615053
  C      -4.945165     -6.982221      2.154776
  C      -5.945364     -6.984384      3.288214
  N      -6.014632     -5.653382      3.908760
  Mo     -4.206769     -4.698773      3.937954
  N      -2.868171     -5.611913      5.118646
  C      -2.011370     -6.564510      4.383767
  C      -2.856719     -7.347659      3.399425
  H      -1.506401     -7.293274      5.040196
  H      -1.202100     -6.034534      3.841220
  H      -3.547730     -7.995784      3.957092
  H      -2.247968     -7.981301      2.727438
  H      -6.913607     -7.300188      2.859590
  H      -5.676943     -7.769799      4.025071
  H      -5.325877     -6.347374      1.342596
  H      -4.775493     -8.000661      1.753104
  H      -2.844072     -4.028876      0.337660
  H      -4.473527     -4.478442      0.805731
  H      -1.858390     -5.768255      1.743242
  H      -3.012413     -6.511094      0.591103
  C       1.326791      0.412681      1.690646
  C       0.244302     -0.616719      2.024982
  C      -0.683980     -1.029805      0.860692
  C      -1.491614      0.185874      0.370131
  C       0.170032     -1.526365     -0.323938
  C      -1.608146     -2.243275      1.206042
  C      -2.574802     -2.343642      2.421830
  C      -1.762715     -2.336848      3.735227
  C      -3.582852     -1.178631      2.389878
  C      -7.205835     -2.433193      0.880057
  C      -7.214743     -3.607933      1.857780
  C      -8.581689     -3.995326      2.461979
  C      -9.222966     -2.795699      3.185710
  C      -9.547064     -4.413257      1.334988
  C      -8.462663     -5.240385      3.390669
  C      -7.364561     -5.407580      4.489507
  C      -7.793838     -6.610267      5.367517
  C      -7.347841     -4.201597      5.423109
  C       0.047782     -2.467921      9.443694
  C      -0.731770     -3.151034      8.317509
  C      -0.277183     -4.581993      7.931996
  C      -0.446364     -5.539416      9.119734
  C       1.216325     -4.547521      7.551636
  C      -1.014758     -5.071001      6.648931
  C      -2.504387     -5.529274      6.571892
  C      -3.453666     -4.548810      7.254061
  C      -2.741574     -6.907662      7.229425
  H       0.897452      1.343519      1.292284
  H       1.891997      0.674681      2.596815
  H       2.048350      0.034221      0.953379
  H       0.725957     -1.523066      2.428259
  H      -0.374618     -0.209710      2.837691
  H      -2.247684     -0.121612     -0.367708
  H      -2.001462      0.691852      1.189391
  H      -0.831813      0.917899     -0.117546
  H       0.838749     -2.344711     -0.014962
  H       0.786737     -0.718262     -0.740967
  H      -0.473956     -1.903659     -1.132982
  H      -2.215040     -2.361589      0.295496
  H      -0.954638     -3.132390      1.261153
  H      -1.509416     -1.325159      4.080008
  H      -0.828663     -2.902526      3.608285
  H      -2.314668     -2.859408      4.527150
  H      -4.381503     -1.340306      3.120999
  H      -3.110848     -0.210871      2.610951
  H      -4.059287     -1.111720      1.401150
  H      -6.181281     -2.255342      0.520763
  H      -7.837524     -2.614794     -0.001635
  H      -7.550765     -1.501246      1.351938
  H      -6.509531     -3.396874      2.677384
  H      -6.800572     -4.498277      1.356347
  H      -9.510826     -2.017709      2.463636
  H     -10.135862     -3.109142      3.715112
  H      -8.551581     -2.331847      3.919296
  H     -10.502463     -4.763517      1.755726
  H      -9.120291     -5.233453      0.737179
  H      -9.769937     -3.575478      0.658586
  H      -8.383251     -6.119138      2.728729
  H      -9.441006     -5.351096      3.891640
  H      -7.003077     -6.832461      6.100143
  H      -7.979169     -7.517110      4.776016
  H      -8.719831     -6.376880      5.914332
  H      -8.349359     -4.040170      5.846711
  H      -6.649374     -4.381790      6.254005
  H      -7.057086     -3.287916      4.900354
  H       0.022084     -3.055226     10.373423
  H       1.102203     -2.301713      9.181709
  H      -0.392122     -1.484758      9.667127
  H      -0.677548     -2.522347      7.411127
  H      -1.791264     -3.181547      8.605374
  H      -0.211793     -6.573325      8.826396
  H      -1.471480     -5.524009      9.515982
  H       0.232069     -5.266607      9.941459
  H       1.562997     -5.550805      7.261229
  H       1.842513     -4.208612      8.388924
  H       1.388773     -3.870511      6.700109
  H      -0.413838     -5.906726      6.255931
  H      -0.913668     -4.259418      5.908228
  H      -3.357532     -4.608288      8.346861
  H      -3.250456     -3.515533      6.951340
  H      -4.488311     -4.809868      6.982424
  H      -3.757212     -7.247479      6.975486
  H      -2.028556     -7.669948      6.886305
  H      -2.660168     -6.855737      8.322636
  N      -4.719799     -2.753346      5.115115
  H      -5.095571     -2.948942      6.045723
  H      -5.418069     -2.172197      4.643123
  H      -3.907667     -2.144854      5.259161
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.997234479380
  N      -3.331130     -3.644861      2.408445
  C      -3.429293     -4.428130      1.177199
  C      -2.917523     -5.833656      1.461898
  N      -3.671399     -6.384919      2.615523
  C      -4.944612     -6.982603      2.154357
  C      -5.945433     -6.985232      3.287228
  N      -6.014901     -5.654544      3.908587
  Mo     -4.207273     -4.699292      3.938147
  N      -2.868283     -5.611857      5.119005
  C      -2.011509     -6.565009      4.384639
  C      -2.857000     -7.348187      3.400344
  H      -1.506458     -7.293506      5.041209
  H      -1.202429     -6.034968      3.841893
  H      -3.548500     -7.995864      3.957856
  H      -2.248274     -7.982181      2.728681
  H      -6.913450     -7.300548      2.857817
  H      -5.677493     -7.771088      4.023779
  H      -5.324757     -6.347814      1.341940
  H      -4.774519     -8.001095      1.752871
  H      -2.842077     -4.029810      0.338356
  H      -4.472201     -4.478965      0.805262
  H      -1.857710     -5.769194      1.744383
  H      -3.011574     -6.511832      0.591898
  C       1.325642      0.413895      1.691121
  C       0.242701     -0.614897      2.025694
  C      -0.685563     -1.028128      0.861454
  C      -1.494271      0.187088      0.371794
  C       0.168376     -1.523534     -0.323889
  C      -1.608398     -2.242446      1.206825
  C      -2.575140     -2.343543      2.422599
  C      -1.762793     -2.337208      3.735979
  C      -3.583768     -1.179004      2.391062
  C      -7.204075     -2.434166      0.879677
  C      -7.214062     -3.608440      1.857930
  C      -8.581181     -3.995133      2.461842
  C      -9.221235     -2.795407      3.186293
  C      -9.547247     -4.411283      1.334976
  C      -8.462624     -5.240926      3.389582
  C      -7.365145     -5.409263      4.488859
  C      -7.794804     -6.612692      5.365577
  C      -7.348732     -4.204335      5.423751
  C       0.052421     -2.465911      9.438795
  C      -0.725778     -3.148885      8.311562
  C      -0.276294     -4.583048      7.932056
  C      -0.451003     -5.535938      9.122530
  C       1.217895     -4.555294      7.553982
  C      -1.013981     -5.073216      6.649319
  C      -2.504528     -5.528835      6.572122
  C      -3.451641     -4.546009      7.253787
  C      -2.744102     -6.906515      7.230522
  H       0.896800      1.343881      1.290335
  H       1.889567      0.677584      2.597725
  H       2.048579      0.034017      0.955649
  H       0.724083     -1.521104      2.429528
  H      -0.376383     -0.207208      2.838127
  H      -2.249464     -0.120585     -0.366896
  H      -2.005483      0.691631      1.191204
  H      -0.835165      0.920411     -0.114782
  H       0.837818     -2.341573     -0.015497
  H       0.784443     -0.714863     -0.740708
  H      -0.475612     -1.900771     -1.132999
  H      -2.215118     -2.361377      0.296305
  H      -0.953716     -3.130620      1.262178
  H      -1.506886     -1.325933      4.079773
  H      -0.830562     -2.905803      3.608918
  H      -2.315964     -2.857730      4.528461
  H      -4.384152     -1.342430      3.120177
  H      -3.113285     -0.210936      2.614606
  H      -4.058659     -1.110807      1.401418
  H      -6.179034     -2.256262      0.522164
  H      -7.834269     -2.616497     -0.002954
  H      -7.549889     -1.502027      1.350602
  H      -6.509505     -3.397272      2.678055
  H      -6.799883     -4.498938      1.356950
  H      -9.507514     -2.016658      2.464576
  H     -10.134773     -3.107747      3.714915
  H      -8.549791     -2.332770      3.920505
  H     -10.502807     -4.760661      1.756057
  H      -9.121746     -5.231535      0.736368
  H      -9.769555     -3.572696      0.659451
  H      -8.382763     -6.118966      2.726892
  H      -9.441223     -5.352019      3.889839
  H      -7.004066     -6.835587      6.097964
  H      -7.980393     -7.519004      4.773434
  H      -8.720709     -6.379457      5.912514
  H      -8.350297     -4.043637      5.847397
  H      -6.650064     -4.385137      6.254323
  H      -7.058375     -3.290125      4.902021
  H       0.019692     -3.049717     10.370572
  H       1.108819     -2.306058      9.180805
  H      -0.383437     -1.479798      9.656905
  H      -0.664288     -2.523408      7.403366
  H      -1.786693     -3.173239      8.594758
  H      -0.218532     -6.571321      8.832815
  H      -1.477090     -5.516550      9.516058
  H       0.226069     -5.262234      9.945067
  H       1.561394     -5.560601      7.266967
  H       1.843723     -4.216015      8.391393
  H       1.394251     -3.881218      6.700879
  H      -0.414158     -5.910594      6.258221
  H      -0.911164     -4.263074      5.907331
  H      -3.354391     -4.603826      8.346662
  H      -3.247127     -3.513507      6.949187
  H      -4.487066     -4.806174      6.983967
  H      -3.760620     -7.244314      6.977637
  H      -2.033035     -7.670162      6.886404
  H      -2.661470     -6.854558      8.323518
  N      -4.721195     -2.753837      5.114134
  H      -5.097608     -2.949521      6.044608
  H      -5.419692     -2.173087      4.641927
  H      -3.909103     -2.145192      5.258145
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.997238902691
  N      -3.332563     -3.643772      2.407375
  C      -3.428940     -4.427968      1.176586
  C      -2.916484     -5.833030      1.462097
  N      -3.670511     -6.384116      2.615722
  C      -4.943494     -6.982309      2.154369
  C      -5.944224     -6.985497      3.287340
  N      -6.014045     -5.654855      3.908974
  Mo     -4.206961     -4.698624      3.938225
  N      -2.867388     -5.610974      5.119041
  C      -2.010416     -6.564179      4.384828
  C      -2.856126     -7.347302      3.400601
  H      -1.504848     -7.292287      5.041282
  H      -1.201782     -6.033821      3.841731
  H      -3.547744     -7.994910      3.957919
  H      -2.247387     -7.981238      2.728914
  H      -6.912177     -7.301085      2.858012
  H      -5.675751     -7.771349      4.023669
  H      -5.323684     -6.347928      1.341731
  H      -4.772930     -8.000912      1.753280
  H      -2.841575     -4.029704      0.337753
  H      -4.471641     -4.479701      0.804262
  H      -1.856818     -5.768259      1.744872
  H      -3.010256     -6.511533      0.592344
  C       1.322330      0.416833      1.688591
  C       0.238867     -0.611294      2.023689
  C      -0.689603     -1.024963      0.859808
  C      -1.500251      0.189483      0.371596
  C       0.163943     -1.518595     -0.326591
  C      -1.610477     -2.240607      1.205634
  C      -2.575207     -2.343098      2.422806
  C      -1.760310     -2.339873      3.734991
  C      -3.582881     -1.177734      2.394803
  C      -7.201403     -2.437226      0.877495
  C      -7.212480     -3.610611      1.856704
  C      -8.579638     -3.995699      2.461374
  C      -9.217726     -2.794689      3.185593
  C      -9.547271     -4.411255      1.335762
  C      -8.461484     -5.241228      3.389572
  C      -7.364303     -5.409810      4.489034
  C      -7.794328     -6.613568      5.365031
  C      -7.347786     -4.205176      5.424498
  C       0.056667     -2.465057      9.435325
  C      -0.717630     -3.146726      8.304539
  C      -0.276518     -4.586049      7.934871
  C      -0.462532     -5.532195      9.128845
  C       1.219292     -4.569766      7.563123
  C      -1.012564     -5.076952      6.651389
  C      -2.504191     -5.529096      6.572172
  C      -3.449375     -4.544464      7.253808
  C      -2.746737     -6.906702      7.229850
  H       0.894299      1.345420      1.283851
  H       1.884182      0.683425      2.595685
  H       2.047236      0.034723      0.956114
  H       0.719920     -1.517329      2.428207
  H      -0.380179     -0.202890      2.835791
  H      -2.254346     -0.118708     -0.368068
  H      -2.013255      0.691942      1.191282
  H      -0.842502      0.924949     -0.113596
  H       0.834496     -2.336130     -0.019207
  H       0.778864     -0.708947     -0.743204
  H      -0.480166     -1.895952     -1.135536
  H      -2.218909     -2.359374      0.296204
  H      -0.954709     -3.127979      1.259203
  H      -1.498820     -1.329685      4.077574
  H      -0.831524     -2.913597      3.605997
  H      -2.314528     -2.857049      4.529053
  H      -4.385049     -1.343908      3.121620
  H      -3.112675     -0.210427      2.623133
  H      -4.056269     -1.105524      1.404540
  H      -6.176056     -2.259752      0.520922
  H      -7.830658     -2.620622     -0.005492
  H      -7.547474     -1.504596      1.347146
  H      -6.508367     -3.398902      2.677071
  H      -6.798590     -4.501657      1.356650
  H      -9.502479     -2.015808      2.463495
  H     -10.132000     -3.105030      3.714205
  H      -8.545641     -2.332684      3.919742
  H     -10.503136     -4.758403      1.758285
  H      -9.123938     -5.232787      0.737251
  H      -9.768768     -3.572626      0.660037
  H      -8.381407     -6.119285      2.726933
  H      -9.440211     -5.351979      3.889595
  H      -7.003386     -6.837264      6.096838
  H      -7.980865     -7.519552      4.772643
  H      -8.719809     -6.379871      5.912481
  H      -8.349404     -4.044487      5.848141
  H      -6.649069     -4.386242      6.254899
  H      -7.057484     -3.290847      4.902954
  H       0.010520     -3.043642     10.369880
  H       1.116776     -2.315868      9.185891
  H      -0.372418     -1.474072      9.644605
  H      -0.642291     -2.526289      7.393887
  H      -1.781283     -3.160556      8.578150
  H      -0.233970     -6.569966      8.844698
  H      -1.490591     -5.505794      9.516564
  H       0.211453     -5.258226      9.953736
  H       1.557528     -5.578349      7.281585
  H       1.843321     -4.230873      8.401959
  H       1.403853     -3.900113      6.708294
  H      -0.414025     -5.916533      6.263228
  H      -0.906513     -4.268481      5.908031
  H      -3.350536     -4.601104      8.346541
  H      -3.244093     -3.512641      6.947631
  H      -4.485483     -4.803753      6.986207
  H      -3.764371     -7.241605      6.977725
  H      -2.038136     -7.671647      6.883587
  H      -2.662613     -6.856127      8.322791
  N      -4.721372     -2.753491      5.114442
  H      -5.097678     -2.949394      6.044966
  H      -5.420620     -2.172990      4.642893
  H      -3.909102     -2.145035      5.258069
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.997248688575
  N      -3.331814     -3.644997      2.407423
  C      -3.424440     -4.429174      1.176298
  C      -2.913300     -5.834578      1.462903
  N      -3.669490     -6.385272      2.615375
  C      -4.942147     -6.982602      2.151726
  C      -5.943976     -6.987814      3.283680
  N      -6.014170     -5.658406      3.908088
  Mo     -4.207718     -4.700575      3.937676
  N      -2.867577     -5.612178      5.118662
  C      -2.011114     -6.567327      4.385925
  C      -2.857068     -7.349417      3.401109
  H      -1.506913     -7.295390      5.043324
  H      -1.201455     -6.038232      3.843012
  H      -3.550238     -7.996016      3.957559
  H      -2.248402     -7.984137      2.730063
  H      -6.911644     -7.302296      2.852765
  H      -5.676250     -7.775286      4.018555
  H      -5.321012     -6.347058      1.339410
  H      -4.771312     -8.000798      1.749677
  H      -2.834370     -4.031303      0.339102
  H      -4.466109     -4.480513      0.800723
  H      -1.853996     -5.770769      1.747315
  H      -3.006517     -6.512900      0.592999
  C       1.317056      0.424251      1.692122
  C       0.232797     -0.603037      2.027675
  C      -0.693884     -1.019241      0.863208
  C      -1.508429      0.192731      0.375555
  C       0.161780     -1.509300     -0.323178
  C      -1.610717     -2.238040      1.208532
  C      -2.575614     -2.343512      2.425137
  C      -1.760442     -2.342341      3.737359
  C      -3.584228     -1.179021      2.398829
  C      -7.198327     -2.437033      0.880023
  C      -7.210503     -3.610666      1.858836
  C      -8.577890     -3.995814      2.462600
  C      -9.214324     -2.795147      3.188930
  C      -9.546674     -4.408380      1.337023
  C      -8.460822     -5.243154      3.388437
  C      -7.364498     -5.414822      4.488008
  C      -7.795495     -6.620829      5.360205
  C      -7.348063     -4.213009      5.427208
  C       0.071753     -2.454086      9.410358
  C      -0.695868     -3.137628      8.276266
  C      -0.275199     -4.589896      7.934209
  C      -0.485965     -5.514931      9.140397
  C       1.223773     -4.602118      7.575509
  C      -1.009214     -5.087372      6.651920
  C      -2.504061     -5.529687      6.571451
  C      -3.442951     -4.537922      7.251372
  C      -2.755035     -6.904904      7.231170
  H       0.890441      1.349481      1.278264
  H       1.873332      0.697756      2.600763
  H       2.047042      0.037776      0.966712
  H       0.713204     -1.508092      2.435084
  H      -0.387698     -0.192877      2.837813
  H      -2.259007     -0.117345     -0.366889
  H      -2.026214      0.691260      1.194709
  H      -0.852936      0.932286     -0.106418
  H       0.834529     -2.325184     -0.016055
  H       0.774685     -0.697417     -0.738365
  H      -0.480572     -1.887774     -1.132995
  H      -2.219098     -2.358319      0.299299
  H      -0.952146     -3.123256      1.261730
  H      -1.490390     -1.333327      4.075818
  H      -0.837326     -2.925254      3.609241
  H      -2.318586     -2.851414      4.533656
  H      -4.391620     -1.351392      3.118862
  H      -3.117315     -0.212167      2.636586
  H      -4.051597     -1.101343      1.405900
  H      -6.172441     -2.258637      0.525864
  H      -7.825452     -2.621521     -0.004246
  H      -7.546016     -1.504529      1.348714
  H      -6.507892     -3.398519      2.680493
  H      -6.795595     -4.501491      1.359410
  H      -9.497273     -2.014659      2.468208
  H     -10.129439     -3.104651      3.716299
  H      -8.542123     -2.335255      3.924343
  H     -10.503035     -4.753840      1.759908
  H      -9.125642     -5.230020      0.737033
  H      -9.766951     -3.568264      0.662829
  H      -8.380419     -6.119682      2.723821
  H      -9.439899     -5.354497      3.887395
  H      -7.004848     -6.847105      6.091558
  H      -7.982845     -7.525167      4.765453
  H      -8.720898     -6.387600      5.908043
  H      -8.349433     -4.054368      5.852141
  H      -6.648263     -4.395849      6.256251
  H      -7.059525     -3.296846      4.908170
  H      -0.003199     -3.016292     10.352991
  H       1.139108     -2.330544      9.178018
  H      -0.340663     -1.451386      9.596244
  H      -0.591505     -2.532998      7.357956
  H      -1.764343     -3.126556      8.530468
  H      -0.267542     -6.559471      8.873821
  H      -1.517751     -5.470205      9.516090
  H       0.182429     -5.236955      9.968414
  H       1.548987     -5.619583      7.311375
  H       1.845189     -4.260164      8.415119
  H       1.426385     -3.947452      6.713122
  H      -0.415419     -5.934623      6.273682
  H      -0.894787     -4.286332      5.901783
  H      -3.339083     -4.588505      8.343997
  H      -3.235649     -3.508747      6.937922
  H      -4.481258     -4.795133      6.990721
  H      -3.775580     -7.232761      6.981550
  H      -2.052879     -7.674818      6.882805
  H      -2.667710     -6.854424      8.323872
  N      -4.725975     -2.755522      5.113229
  H      -5.101750     -2.951389      6.044040
  H      -5.426749     -2.176617      4.641750
  H      -3.914580     -2.145927      5.256142
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.997183656330
  N      -3.330167     -3.647129      2.407533
  C      -3.409793     -4.430670      1.174985
  C      -2.902036     -5.837152      1.464232
  N      -3.664926     -6.387674      2.612744
  C      -4.936440     -6.982359      2.141565
  C      -5.941299     -6.996166      3.270610
  N      -6.014006     -5.671381      3.905054
  Mo     -4.210452     -4.706560      3.935495
  N      -2.868515     -5.616289      5.116471
  C      -2.012900     -6.577177      4.388599
  C      -2.858614     -7.355240      3.400593
  H      -1.513342     -7.305028      5.049207
  H      -1.199620     -6.051856      3.847044
  H      -3.556673     -7.999616      3.953042
  H      -2.249447     -7.991312      2.731219
  H      -6.907903     -7.308012      2.834856
  H      -5.674648     -7.789130      3.999993
  H      -5.311643     -6.342188      1.331265
  H      -4.764511     -7.998630      1.735056
  H      -2.811834     -4.033128      0.342976
  H      -4.448021     -4.481548      0.788842
  H      -1.843950     -5.776007      1.754050
  H      -2.993063     -6.514322      0.593420
  C       1.301389      0.448278      1.706683
  C       0.213547     -0.575429      2.043231
  C      -0.707907     -0.998316      0.876700
  C      -1.534618      0.206354      0.392264
  C       0.154129     -1.475778     -0.310332
  C      -1.612089     -2.227211      1.219214
  C      -2.577215     -2.343399      2.433881
  C      -1.760932     -2.350500      3.746071
  C      -3.588370     -1.181303      2.414567
  C      -7.189994     -2.434442      0.893259
  C      -7.204731     -3.611554      1.867397
  C      -8.572454     -3.998942      2.467750
  C      -9.204585     -2.800566      3.202055
  C      -9.544667     -4.401992      1.342071
  C      -8.458171     -5.252673      3.385063
  C      -7.364510     -5.434400      4.484709
  C      -7.797715     -6.648819      5.343100
  C      -7.349391     -4.242923      5.437286
  C       0.130533     -2.412444      9.308617
  C      -0.610853     -3.109113      8.165655
  C      -0.272277     -4.603940      7.931726
  C      -0.577846     -5.441176      9.180447
  C       1.234166     -4.724555      7.629752
  C      -0.997640     -5.127894      6.654575
  C      -2.504118     -5.532249      6.568274
  C      -3.419131     -4.514270      7.241831
  C      -2.787150     -6.898163      7.235039
  H       0.880830      1.361939      1.261838
  H       1.838432      0.744969      2.620259
  H       2.048430      0.046799      1.005960
  H       0.691068     -1.478008      2.459225
  H      -0.411053     -0.159760      2.847462
  H      -2.274419     -0.108657     -0.358819
  H      -2.066903      0.692104      1.210288
  H      -0.886625      0.958957     -0.079281
  H       0.833139     -2.287429     -0.005303
  H       0.761286     -0.656609     -0.719481
  H      -0.482855     -1.856046     -1.123616
  H      -2.221046     -2.350814      0.310935
  H      -0.945254     -3.106017      1.269279
  H      -1.460581     -1.346561      4.070036
  H      -0.858676     -2.965560      3.621274
  H      -2.332290     -2.830139      4.550208
  H      -4.413260     -1.375181      3.110798
  H      -3.132201     -0.217253      2.685597
  H      -4.035070     -1.083493      1.413074
  H      -6.162861     -2.252265      0.545869
  H      -7.811510     -2.620108      0.005207
  H      -7.542243     -1.503563      1.361663
  H      -6.507083     -3.399503      2.693700
  H      -6.785905     -4.500142      1.368004
  H      -9.484853     -2.015367      2.486583
  H     -10.120752     -3.109324      3.727181
  H      -8.531433     -2.346322      3.940342
  H     -10.502667     -4.742168      1.765868
  H      -9.130860     -5.223689      0.737205
  H      -9.761053     -3.557058      0.672921
  H      -8.376105     -6.123667      2.713413
  H      -9.438318     -5.366754      3.880395
  H      -7.007929     -6.884151      6.072529
  H      -7.987586     -7.547108      4.739654
  H      -8.722807     -6.418129      5.892610
  H      -8.350057     -4.092413      5.866449
  H      -6.646085     -4.431720      6.261798
  H      -7.067808     -3.319962      4.927626
  H      -0.051020     -2.903514     10.275987
  H       1.217609     -2.384150      9.145635
  H      -0.213883     -1.371869      9.404054
  H      -0.399166     -2.573629      7.223592
  H      -1.690007     -3.006103      8.342042
  H      -0.401774     -6.508649      8.983205
  H      -1.620529     -5.325872      9.506643
  H       0.069335     -5.146038     10.019022
  H       1.506967     -5.772383      7.434964
  H       1.844816     -4.368875      8.471865
  H       1.506132     -4.132869      6.741101
  H      -0.423298     -6.004135      6.316088
  H      -0.850450     -4.357462      5.878545
  H      -3.296295     -4.543126      8.333530
  H      -3.204497     -3.495340      6.901992
  H      -4.465304     -4.762677      7.006680
  H      -3.817719     -7.199949      6.993118
  H      -2.108620     -7.686164      6.880177
  H      -2.689710     -6.848284      8.327071
  N      -4.743848     -2.762815      5.109496
  H      -5.119335     -2.959022      6.040565
  H      -5.448281     -2.188575      4.637235
  H      -3.935425     -2.149785      5.251942
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.997263461611
  N      -3.330269     -3.644504      2.406726
  C      -3.421257     -4.427490      1.174782
  C      -2.910598     -5.833490      1.460637
  N      -3.667689     -6.384862      2.612453
  C      -4.940706     -6.981134      2.148225
  C      -5.942027     -6.989235      3.280623
  N      -6.013878     -5.660754      3.906968
  Mo     -4.208143     -4.701307      3.935734
  N      -2.868725     -5.613597      5.116439
  C      -2.011536     -6.569290      4.384742
  C      -2.856189     -7.350008      3.397998
  H      -1.508867     -7.297297      5.043287
  H      -1.200396     -6.041151      3.842910
  H      -3.550034     -7.997418      3.952618
  H      -2.246555     -7.983760      2.726871
  H      -6.909574     -7.304889      2.849893
  H      -5.672682     -7.777491      4.014199
  H      -5.319799     -6.343406      1.337545
  H      -4.770577     -7.998389      1.743580
  H      -2.831288     -4.028914      0.337719
  H      -4.462555     -4.479098      0.797609
  H      -1.851356     -5.769968      1.745954
  H      -3.003328     -6.511001      0.590170
  C       1.319415      0.426036      1.697006
  C       0.234319     -0.600766      2.032155
  C      -0.691711     -1.017099      0.866923
  C      -1.506534      0.194690      0.379196
  C       0.165461     -1.506022     -0.318809
  C      -1.608565     -2.236446      1.210837
  C      -2.574493     -2.343055      2.425995
  C      -1.760977     -2.342612      3.739214
  C      -3.582979     -1.178480      2.399572
  C      -7.203801     -2.428263      0.892120
  C      -7.212769     -3.607232      1.864404
  C      -8.579327     -3.998704      2.465764
  C      -9.219644     -2.801682      3.195045
  C      -9.546196     -4.411991      1.338676
  C      -8.460635     -5.247660      3.389227
  C      -7.363809     -5.419981      4.487953
  C      -7.793486     -6.627868      5.357803
  C      -7.348475     -4.220085      5.429577
  C       0.079045     -2.441809      9.385017
  C      -0.682793     -3.130332      8.250341
  C      -0.275930     -4.591977      7.932036
  C      -0.505559     -5.498370      9.149323
  C       1.225702     -4.625736      7.585343
  C      -1.007158     -5.096039      6.650701
  C      -2.504646     -5.530151      6.569205
  C      -3.439134     -4.532697      7.247154
  C      -2.762367     -6.902997      7.231195
  H       0.893873      1.349821      1.278513
  H       1.872592      0.702942      2.606703
  H       2.051992      0.037321      0.975107
  H       0.714018     -1.506131      2.439791
  H      -0.386246     -0.190628      2.842115
  H      -2.257135     -0.115623     -0.362994
  H      -2.023990      0.693738      1.198318
  H      -0.851446      0.934290     -0.103151
  H       0.837244     -2.322784     -0.011821
  H       0.779546     -0.693740     -0.731605
  H      -0.475791     -1.883291     -1.130228
  H      -2.217149     -2.355958      0.301627
  H      -0.950724     -3.122223      1.262596
  H      -1.486433     -1.333929      4.073882
  H      -0.840999     -2.931073      3.614387
  H      -2.322751     -2.844601      4.536873
  H      -4.392889     -1.354353      3.116368
  H      -3.116582     -0.212466      2.642418
  H      -4.046746     -1.098430      1.405041
  H      -6.179025     -2.246781      0.536031
  H      -7.832950     -2.609310      0.008288
  H      -7.551865     -1.498527      1.366084
  H      -6.511613     -3.396536      2.687799
  H      -6.794253     -4.494519      1.361851
  H      -9.508852     -2.021322      2.476904
  H     -10.131663     -3.116892      3.724242
  H      -8.547564     -2.340072      3.929512
  H     -10.502298     -4.759951      1.759962
  H      -9.122901     -5.231726      0.737890
  H      -9.767665     -3.571449      0.665399
  H      -8.379317     -6.122874      2.722891
  H      -9.439423     -5.360766      3.888093
  H      -7.003232     -6.855231      6.089323
  H      -7.980151     -7.531301      4.761339
  H      -8.719289     -6.396201      5.905578
  H      -8.349591     -4.064230      5.855889
  H      -6.647829     -4.403378      6.257817
  H      -7.063047     -3.302047      4.912376
  H      -0.016569     -2.988952     10.334044
  H       1.150620     -2.336954      9.165458
  H      -0.321070     -1.430806      9.551508
  H      -0.558758     -2.540432      7.325320
  H      -1.753824     -3.101557      8.490440
  H      -0.295795     -6.548594      8.898743
  H      -1.539888     -5.438259      9.516261
  H       0.159333     -5.216163      9.978790
  H       1.541412     -5.650243      7.337564
  H       1.844539     -4.279556      8.425481
  H       1.443077     -3.985100      6.715835
  H      -0.417971     -5.950455      6.281506
  H      -0.885220     -4.302276      5.893897
  H      -3.330472     -4.577711      8.339479
  H      -3.231532     -3.505924      6.926795
  H      -4.478927     -4.788691      6.992478
  H      -3.784649     -7.226461      6.981932
  H      -2.064184     -7.676931      6.883747
  H      -2.674656     -6.851321      8.324059
  N      -4.731840     -2.757005      5.111413
  H      -5.109027     -2.952916      6.041597
  H      -5.431563     -2.178393      4.638300
  H      -3.921484     -2.146741      5.256530
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.997271889057
  N      -3.330656     -3.645819      2.407529
  C      -3.419465     -4.428932      1.175514
  C      -2.909550     -5.834947      1.462159
  N      -3.668045     -6.386182      2.612959
  C      -4.940632     -6.981906      2.146953
  C      -5.943129     -6.990446      3.278268
  N      -6.014338     -5.662854      3.906374
  Mo     -4.208687     -4.703049      3.936015
  N      -2.868640     -5.614655      5.116922
  C      -2.012628     -6.571848      4.385790
  C      -2.857827     -7.351936      3.399005
  H      -1.511386     -7.300575      5.044697
  H      -1.200405     -6.044901      3.844414
  H      -3.552599     -7.998403      3.953607
  H      -2.248656     -7.986612      2.728315
  H      -6.910515     -7.304377      2.846029
  H      -5.675430     -7.779951      4.011043
  H      -5.318655     -6.343778      1.336166
  H      -4.770109     -7.999009      1.742084
  H      -2.827304     -4.030638      0.339930
  H      -4.460009     -4.480069      0.796262
  H      -1.850625     -5.771855      1.748570
  H      -3.001592     -6.512441      0.591548
  C       1.314842      0.430194      1.699745
  C       0.229295     -0.595960      2.034987
  C      -0.694891     -1.014497      0.869165
  C      -1.512065      0.195453      0.380840
  C       0.163955     -1.501828     -0.315996
  C      -1.609356     -2.235611      1.212829
  C      -2.575223     -2.344034      2.428066
  C      -1.761165     -2.345173      3.740813
  C      -3.584068     -1.179623      2.403152
  C      -7.200149     -2.430156      0.890441
  C      -7.210887     -3.607615      1.864578
  C      -8.578079     -3.997369      2.465663
  C      -9.216838     -2.800018      3.195692
  C      -9.545501     -4.408026      1.338123
  C      -8.460746     -5.247365      3.387859
  C      -7.364565     -5.421901      4.486915
  C      -7.795413     -6.630735      5.355083
  C      -7.348816     -4.223179      5.430132
  C       0.087237     -2.436841      9.373819
  C      -0.672287     -3.125987      8.237875
  C      -0.274642     -4.592646      7.930720
  C      -0.513691     -5.489396      9.153102
  C       1.227674     -4.638368      7.588818
  C      -1.005455     -5.100366      6.650590
  C      -2.504059     -5.530877      6.569370
  C      -3.435897     -4.531085      7.247148
  C      -2.764275     -6.902710      7.232295
  H       0.890263      1.352344      1.276840
  H       1.864949      0.710272      2.610171
  H       2.049830      0.039364      0.981654
  H       0.708383     -1.500380      2.445362
  H      -0.392781     -0.184038      2.842916
  H      -2.259579     -0.116187     -0.363944
  H      -2.033567      0.691443      1.199197
  H      -0.857915      0.937802     -0.098642
  H       0.837958     -2.316489     -0.008254
  H       0.775861     -0.688110     -0.729157
  H      -0.476039     -1.881329     -1.127303
  H      -2.217470     -2.356302      0.303438
  H      -0.949520     -3.119943      1.264936
  H      -1.481499     -1.337266      4.073836
  H      -0.844143     -2.938230      3.615467
  H      -2.324659     -2.843524      4.539736
  H      -4.396594     -1.358374      3.116022
  H      -3.119015     -0.214479      2.651423
  H      -4.044466     -1.095457      1.407539
  H      -6.174592     -2.248969      0.536692
  H      -7.827103     -2.612772      0.005567
  H      -7.549290     -1.499750      1.362136
  H      -6.509919     -3.396543      2.688018
  H      -6.793050     -4.495884      1.363190
  H      -9.502351     -2.017944      2.477851
  H     -10.130894     -3.113495      3.722543
  H      -8.545231     -2.340927      3.932270
  H     -10.502098     -4.755026      1.759138
  H      -9.123492     -5.227789      0.736347
  H      -9.765715     -3.566356      0.665865
  H      -8.379790     -6.121917      2.720580
  H      -9.439886     -5.360373      3.886151
  H      -7.005271     -6.859576      6.086226
  H      -7.982691     -7.533231      4.757434
  H      -8.721018     -6.399024      5.903177
  H      -8.349826     -4.067589      5.856983
  H      -6.647615     -4.407580      6.257701
  H      -7.063248     -3.304619      4.913785
  H      -0.020744     -2.976950     10.325872
  H       1.161724     -2.343152      9.161822
  H      -0.304983     -1.421072      9.530467
  H      -0.536864     -2.542462      7.310231
  H      -1.744925     -3.087309      8.470160
  H      -0.308114     -6.542313      8.910496
  H      -1.548998     -5.421647      9.515529
  H       0.149330     -5.204667      9.983126
  H       1.537800     -5.666641      7.349623
  H       1.845974     -4.289631      8.428174
  H       1.451533     -4.005573      6.715294
  H      -0.418000     -5.957903      6.286167
  H      -0.880213     -4.310221      5.890619
  H      -3.324143     -4.573028      8.339437
  H      -3.228373     -3.505317      6.923122
  H      -4.476785     -4.787274      6.996188
  H      -3.787953     -7.223214      6.985546
  H      -2.069076     -7.678496      6.883021
  H      -2.673636     -6.851287      8.324884
  N      -4.733281     -2.758287      5.111614
  H      -5.108318     -2.953826      6.042695
  H      -5.435117     -2.181131      4.639586
  H      -3.923473     -2.146902      5.254496
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.997238096542
  N      -3.332410     -3.647053      2.410587
  C      -3.412388     -4.428284      1.176798
  C      -2.903618     -5.834841      1.463152
  N      -3.666566     -6.388548      2.609561
  C      -4.937651     -6.981909      2.136537
  C      -5.943017     -6.997951      3.264923
  N      -6.015337     -5.675425      3.902822
  Mo     -4.212033     -4.709855      3.935043
  N      -2.869935     -5.620444      5.114918
  C      -2.016268     -6.582182      4.386382
  C      -2.860772     -7.357811      3.395702
  H      -1.521522     -7.313679      5.047220
  H      -1.198815     -6.059054      3.849048
  H      -3.558890     -8.003658      3.946752
  H      -2.251242     -7.992646      2.725527
  H      -6.909432     -7.307924      2.827746
  H      -5.677877     -7.793055      3.992447
  H      -5.313348     -6.339319      1.328375
  H      -4.765520     -7.996670      1.726535
  H      -2.814495     -4.028573      0.346112
  H      -4.450374     -4.478920      0.790243
  H      -1.845793     -5.772835      1.753745
  H      -2.992686     -6.510420      0.590682
  C       1.305834      0.443882      1.718991
  C       0.216280     -0.577944      2.054055
  C      -0.702609     -1.000910      0.885665
  C      -1.526676      0.204520      0.398024
  C       0.161805     -1.480497     -0.298529
  C      -1.610222     -2.228054      1.225239
  C      -2.577171     -2.344790      2.439006
  C      -1.762764     -2.354695      3.750845
  C      -3.586101     -1.179915      2.420923
  C      -7.194628     -2.425611      0.903703
  C      -7.207864     -3.606975      1.872966
  C      -8.576010     -3.999210      2.470219
  C      -9.214337     -2.806188      3.207881
  C      -9.543091     -4.400232      1.339056
  C      -8.460610     -5.255967      3.383375
  C      -7.366427     -5.439406      4.482799
  C      -7.798704     -6.655684      5.339992
  C      -7.351978     -4.248874      5.436467
  C       0.135767     -2.394294      9.278539
  C      -0.608206     -3.099710      8.142730
  C      -0.272917     -4.597695      7.922285
  C      -0.582605     -5.419182      9.180493
  C       1.233537     -4.726772      7.624449
  C      -0.996381     -5.133480      6.649594
  C      -2.503376     -5.535426      6.566336
  C      -3.416742     -4.517401      7.240868
  C      -2.785049     -6.899766      7.235450
  H       0.887110      1.359207      1.275937
  H       1.842550      0.737675      2.632994
  H       2.051499      0.042509      1.017879
  H       0.691301     -1.480684      2.472644
  H      -0.409760     -0.159756      2.855717
  H      -2.265043     -0.109491     -0.354834
  H      -2.060102      0.690524      1.215024
  H      -0.875751      0.955905     -0.071797
  H       0.840915     -2.290892      0.009306
  H       0.768782     -0.661800     -0.708919
  H      -0.473956     -1.863043     -1.111553
  H      -2.216990     -2.349690      0.315125
  H      -0.945265     -3.108728      1.275560
  H      -1.457350     -1.351511      4.073981
  H      -0.862083     -2.972590      3.626744
  H      -2.336715     -2.830287      4.555922
  H      -4.410658     -1.372456      3.116270
  H      -3.125565     -0.219564      2.694735
  H      -4.031054     -1.076921      1.420152
  H      -6.167841     -2.241838      0.555549
  H      -7.817423     -2.605974      0.015815
  H      -7.546441     -1.497302      1.377131
  H      -6.508403     -3.399487      2.698652
  H      -6.789293     -4.493158      1.368669
  H      -9.497233     -2.018837      2.494792
  H     -10.129997     -3.121681      3.730946
  H      -8.543683     -2.352585      3.949061
  H     -10.501228     -4.746884      1.756946
  H      -9.123133     -5.217468      0.732245
  H      -9.760013     -3.553518      0.672232
  H      -8.378609     -6.125495      2.709653
  H      -9.440759     -5.372516      3.878853
  H      -7.009103     -6.891164      6.069525
  H      -7.986284     -7.552940      4.734517
  H      -8.724472     -6.427785      5.889510
  H      -8.352610     -4.099308      5.866578
  H      -6.647965     -4.438364      6.260478
  H      -7.070239     -3.325185      4.927212
  H      -0.049519     -2.875480     10.250611
  H       1.223614     -2.373274      9.116556
  H      -0.202932     -1.350670      9.363061
  H      -0.400555     -2.571422      7.195376
  H      -1.687140     -2.994641      8.321684
  H      -0.410777     -6.490157      8.998698
  H      -1.624100     -5.294229      9.506558
  H       0.066581     -5.115719     10.014482
  H       1.503550     -5.779310      7.450898
  H       1.844957     -4.357575      8.459937
  H       1.507776     -4.154390      6.724056
  H      -0.423910     -6.015046      6.322190
  H      -0.844192     -4.372172      5.865812
  H      -3.287617     -4.541258      8.332109
  H      -3.206249     -3.499408      6.895128
  H      -4.463896     -4.769435      7.011142
  H      -3.816732     -7.201503      6.998528
  H      -2.107701     -7.688882      6.880178
  H      -2.682867     -6.848131      8.327184
  N      -4.747442     -2.765863      5.111480
  H      -5.119240     -2.960998      6.043940
  H      -5.453162     -2.192304      4.640334
  H      -3.940015     -2.151165      5.251571
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.997294802256
  N      -3.332602     -3.644750      2.408015
  C      -3.418767     -4.427523      1.175642
  C      -2.907923     -5.833270      1.461895
  N      -3.667323     -6.386066      2.611249
  C      -4.939238     -6.981557      2.143242
  C      -5.942499     -6.992571      3.273759
  N      -6.014352     -5.666532      3.904745
  Mo     -4.209733     -4.704443      3.935449
  N      -2.869141     -5.615887      5.115901
  C      -2.013530     -6.573958      4.385420
  C      -2.857909     -7.352709      3.396992
  H      -1.514493     -7.303813      5.044864
  H      -1.199421     -6.048009      3.845925
  H      -3.553271     -7.999660      3.950302
  H      -2.248268     -7.986821      2.726234
  H      -6.909525     -7.305658      2.840166
  H      -5.675367     -7.783636      4.005045
  H      -5.317096     -6.342250      1.333318
  H      -4.767861     -7.997826      1.736643
  H      -2.825910     -4.028175      0.341104
  H      -4.458699     -4.479428      0.794884
  H      -1.849408     -5.769536      1.749629
  H      -2.998252     -6.510147      0.590589
  C       1.314701      0.431648      1.704895
  C       0.227301     -0.592427      2.040308
  C      -0.696102     -1.011143      0.873880
  C      -1.513955      0.198486      0.385979
  C       0.163657     -1.497002     -0.311218
  C      -1.610059     -2.233055      1.215961
  C      -2.575722     -2.343681      2.431238
  C      -1.761119     -2.348723      3.743278
  C      -3.583357     -1.177924      2.409497
  C      -7.200076     -2.427988      0.895925
  C      -7.211062     -3.607497      1.867541
  C      -8.578342     -3.998627      2.467671
  C      -9.217678     -2.803256      3.200439
  C      -9.545258     -4.406554      1.338700
  C      -8.460985     -5.250772      3.386974
  C      -7.364788     -5.427724      4.485687
  C      -7.795129     -6.639177      5.350575
  C      -7.349588     -4.231597      5.432088
  C       0.099115     -2.422946      9.345813
  C      -0.656033     -3.117580      8.210432
  C      -0.274851     -4.593805      7.928178
  C      -0.533846     -5.469136      9.161941
  C       1.229235     -4.663308      7.598488
  C      -1.003044     -5.110166      6.650060
  C      -2.504274     -5.531824      6.568209
  C      -3.430795     -4.526536      7.244739
  C      -2.770908     -6.901269      7.233253
  H       0.892205      1.352886      1.277949
  H       1.862439      0.713921      2.616056
  H       2.051295      0.037893      0.990083
  H       0.704599     -1.496891      2.452610
  H      -0.395229     -0.178308      2.846828
  H      -2.259253     -0.112772     -0.361170
  H      -2.038255      0.691951      1.204227
  H      -0.859773      0.942716     -0.090540
  H       0.838781     -2.310750     -0.003579
  H       0.774443     -0.682323     -0.724091
  H      -0.475744     -1.877193     -1.122640
  H      -2.218213     -2.352685      0.306465
  H      -0.949886     -3.117272      1.266558
  H      -1.473252     -1.342461      4.074002
  H      -0.848936     -2.949148      3.617726
  H      -2.327732     -2.840557      4.544048
  H      -4.398523     -1.359904      3.118383
  H      -3.117582     -0.215002      2.664998
  H      -4.040207     -1.087164      1.412884
  H      -6.174235     -2.245645      0.543458
  H      -7.826226     -2.608832      0.010181
  H      -7.550002     -1.498766      1.369303
  H      -6.509762     -3.398634      2.691163
  H      -6.793462     -4.494694      1.364090
  H      -9.503561     -2.019518      2.484433
  H     -10.131601     -3.118499      3.726560
  H      -8.546341     -2.345628      3.938193
  H     -10.502054     -4.754701      1.758272
  H      -9.122855     -5.224820      0.735149
  H      -9.765079     -3.563291      0.668316
  H      -8.380045     -6.123860      2.717791
  H      -9.440161     -5.365037      3.885002
  H      -7.004898     -6.869667      6.081059
  H      -7.981924     -7.540035      4.750327
  H      -8.720841     -6.409491      5.899340
  H      -8.350372     -4.078270      5.860302
  H      -6.647241     -4.417401      6.258372
  H      -7.065553     -3.311355      4.917908
  H      -0.030968     -2.946229     10.304560
  H       1.177954     -2.350201      9.147459
  H      -0.278268     -1.398477      9.481171
  H      -0.501645     -2.549225      7.276307
  H      -1.730904     -3.060813      8.428940
  H      -0.337686     -6.527852      8.937587
  H      -1.571033     -5.384483      9.515034
  H       0.125689     -5.178636      9.992684
  H       1.528667     -5.699423      7.380206
  H       1.845546     -4.306988      8.436087
  H       1.467308     -4.049312      6.715379
  H      -0.420068     -5.975442      6.297118
  H      -0.869153     -4.328853      5.882561
  H      -3.314522     -4.562940      8.336712
  H      -3.222131     -3.503140      6.914335
  H      -4.473310     -4.781475      6.999326
  H      -3.797308     -7.216292      6.990274
  H      -2.081169     -7.681324      6.882192
  H      -2.676083     -6.849296      8.325575
  N      -4.737568     -2.760295      5.111509
  H      -5.111602     -2.956023      6.042963
  H      -5.440212     -2.184055      4.639712
  H      -3.928616     -2.147659      5.253785
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.997305473692
  N      -3.332155     -3.645198      2.408644
  C      -3.418031     -4.427015      1.175696
  C      -2.907223     -5.832977      1.461106
  N      -3.667125     -6.386619      2.609673
  C      -4.938988     -6.981400      2.140722
  C      -5.942458     -6.993804      3.270991
  N      -6.014708     -5.668560      3.903466
  Mo     -4.210227     -4.705955      3.934753
  N      -2.869943     -5.617895      5.114946
  C      -2.014519     -6.576385      4.384830
  C      -2.858362     -7.354027      3.395118
  H      -1.517053     -7.307091      5.044585
  H      -1.199115     -6.051086      3.846633
  H      -3.554173     -8.001379      3.947407
  H      -2.248358     -7.987674      2.724256
  H      -6.909330     -7.306629      2.836825
  H      -5.675412     -7.785673      4.001452
  H      -5.316790     -6.340968      1.331627
  H      -4.767642     -7.997113      1.732714
  H      -2.824981     -4.027015      0.341599
  H      -4.457833     -4.478710      0.794484
  H      -1.848839     -5.769313      1.749424
  H      -2.997010     -6.509234      0.589252
  C       1.315952      0.431518      1.710818
  C       0.228418     -0.592756      2.045157
  C      -0.693969     -1.011283      0.877875
  C      -1.511374      0.198503      0.389457
  C       0.166867     -1.496895     -0.306484
  C      -1.608401     -2.233235      1.218665
  C      -2.575403     -2.344147      2.432843
  C      -1.762254     -2.349415      3.745565
  C      -3.582953     -1.178240      2.410336
  C      -7.202505     -2.422472      0.902905
  C      -7.212446     -3.604895      1.870955
  C      -8.579591     -3.999138      2.469429
  C      -9.221110     -2.806332      3.204483
  C      -9.545007     -4.405973      1.338792
  C      -8.461455     -5.252981      3.386327
  C      -7.365203     -5.430973      4.484812
  C      -7.795116     -6.643689      5.348228
  C      -7.350495     -4.236066      5.432721
  C       0.104626     -2.413073      9.327778
  C      -0.650883     -3.112783      8.195892
  C      -0.275350     -4.592647      7.925140
  C      -0.541617     -5.457661      9.164681
  C       1.229269     -4.671252      7.600195
  C      -1.002375     -5.114499      6.648650
  C      -2.504519     -5.532999      6.567079
  C      -3.429176     -4.525581      7.242766
  C      -2.772916     -6.901198      7.233771
  H       0.893616      1.352925      1.283967
  H       1.862992      0.713450      2.622444
  H       2.053018      0.038163      0.996332
  H       0.705401     -1.497313      2.457704
  H      -0.394760     -0.178767      2.851187
  H      -2.256274     -0.112604     -0.358135
  H      -2.036061      0.691989      1.207461
  H      -0.856746      0.942674     -0.086591
  H       0.841811     -2.310605      0.001633
  H       0.777888     -0.682077     -0.718769
  H      -0.471823     -1.877069     -1.118451
  H      -2.215510     -2.352606      0.308430
  H      -0.948448     -3.117627      1.269730
  H      -1.472855     -1.343335      4.075466
  H      -0.850974     -2.951534      3.621519
  H      -2.330589     -2.839047      4.546392
  H      -4.398742     -1.360485      3.118339
  H      -3.117023     -0.215637      2.666786
  H      -4.038621     -1.086885      1.413293
  H      -6.176927     -2.238556      0.550404
  H      -7.829092     -2.600822      0.016927
  H      -7.552775     -1.494906      1.379321
  H      -6.511374     -3.397834      2.695247
  H      -6.793823     -4.490260      1.365055
  H      -9.509068     -2.021760      2.490180
  H     -10.134074     -3.124696      3.730430
  H      -8.550355     -2.348804      3.942856
  H     -10.501660     -4.756485      1.756654
  H      -9.120823     -5.222316      0.733946
  H      -9.765386     -3.561668      0.669943
  H      -8.379951     -6.124873      2.715651
  H      -9.440589     -5.368815      3.884104
  H      -7.005036     -6.874628      6.078749
  H      -7.981146     -7.543895      4.746818
  H      -8.721169     -6.415251      5.896947
  H      -8.351169     -4.084195      5.861735
  H      -6.647513     -4.422370      6.258386
  H      -7.067606     -3.314856      4.919637
  H      -0.030730     -2.928230     10.290123
  H       1.184291     -2.347390      9.131856
  H      -0.267825     -1.385665      9.454149
  H      -0.492683     -2.551805      7.257979
  H      -1.725952     -3.049930      8.411810
  H      -0.349349     -6.518934      8.949265
  H      -1.579327     -5.365706      9.514383
  H       0.116971     -5.163534      9.994906
  H       1.524765     -5.710680      7.392470
  H       1.844970     -4.309871      8.436064
  H       1.472461     -4.066759      6.711906
  H      -0.421145     -5.983319      6.301661
  H      -0.864971     -4.337899      5.877009
  H      -3.310809     -4.559383      8.334596
  H      -3.220534     -3.503192      6.909273
  H      -4.472276     -4.780481      6.999727
  H      -3.800039     -7.214920      6.992263
  H      -2.084700     -7.682668      6.882876
  H      -2.676718     -6.848134      8.325971
  N      -4.740294     -2.761870      5.110611
  H      -5.114168     -2.957139      6.042204
  H      -5.443179     -2.186216      4.638437
  H      -3.931925     -2.148466      5.252732
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.997314199559
  N      -3.337155     -3.641061      2.409739
  C      -3.420049     -4.420934      1.175489
  C      -2.904870     -5.825936      1.457785
  N      -3.665392     -6.385042      2.603052
  C      -4.935868     -6.979526      2.130367
  C      -5.940138     -6.998040      3.259631
  N      -6.014655     -5.675918      3.897723
  Mo     -4.212166     -4.708769      3.932530
  N      -2.872046     -5.622571      5.111148
  C      -2.016482     -6.581039      4.381649
  C      -2.857400     -7.354625      3.386417
  H      -1.524378     -7.315408      5.041708
  H      -1.196459     -6.056986      3.849307
  H      -3.553789     -8.004922      3.934567
  H      -2.245382     -7.985121      2.714460
  H      -6.906156     -7.310464      2.823337
  H      -5.672947     -7.792674      3.987057
  H      -5.314701     -6.336283      1.323908
  H      -4.762509     -7.993037      1.717681
  H      -2.828773     -4.016761      0.342193
  H      -4.459604     -4.475197      0.794416
  H      -1.847342     -5.759452      1.748575
  H      -2.990128     -6.500126      0.583787
  C       1.325026      0.425225      1.729419
  C       0.233733     -0.595883      2.060905
  C      -0.688324     -1.009449      0.891503
  C      -1.501589      0.203774      0.404455
  C       0.172898     -1.494530     -0.292860
  C      -1.607169     -2.229815      1.226823
  C      -2.575694     -2.342737      2.439795
  C      -1.763915     -2.355632      3.752580
  C      -3.578917     -1.172613      2.421390
  C      -7.211493     -2.409240      0.923956
  C      -7.218567     -3.601864      1.879458
  C      -8.584563     -4.003710      2.475831
  C      -9.230579     -2.818443      3.219200
  C      -9.547540     -4.405734      1.341420
  C      -8.462975     -5.262978      3.385055
  C      -7.365237     -5.444667      4.481686
  C      -7.791411     -6.663409      5.338690
  C      -7.352151     -4.255298      5.436092
  C       0.125116     -2.375141      9.256773
  C      -0.629548     -3.096125      8.137901
  C      -0.278571     -4.590506      7.916754
  C      -0.578526     -5.410265      9.179550
  C       1.228105     -4.709312      7.615583
  C      -0.999145     -5.135082      6.646049
  C      -2.505918     -5.536669      6.563018
  C      -3.421266     -4.519263      7.235624
  C      -2.784545     -6.899760      7.235302
  H       0.905815      1.349834      1.306509
  H       1.873671      0.701560      2.641816
  H       2.059864      0.031886      1.012714
  H       0.706969     -1.502604      2.472932
  H      -0.389094     -0.180421      2.866564
  H      -2.245416     -0.103196     -0.345920
  H      -2.027391      0.695980      1.222960
  H      -0.843703      0.947640     -0.067571
  H       0.846935     -2.309176      0.014571
  H       0.784759     -0.679937     -0.704219
  H      -0.465963     -1.873130     -1.105396
  H      -2.213211     -2.343713      0.315191
  H      -0.950145     -3.116634      1.274982
  H      -1.463946     -1.352528      4.081927
  H      -0.858574     -2.966756      3.629363
  H      -2.337822     -2.837501      4.554281
  H      -4.395623     -1.354944      3.127889
  H      -3.107689     -0.214034      2.683551
  H      -4.032705     -1.073077      1.424331
  H      -6.186661     -2.220800      0.571167
  H      -7.839999     -2.577578      0.037351
  H      -7.561819     -1.487436      1.411506
  H      -6.515115     -3.403870      2.703663
  H      -6.800671     -4.481664      1.363149
  H      -9.525558     -2.030781      2.510778
  H     -10.139863     -3.145873      3.746171
  H      -8.560114     -2.361975      3.958455
  H     -10.503307     -4.763374      1.755099
  H      -9.119052     -5.216020      0.731529
  H      -9.770012     -3.557584      0.678066
  H      -8.380640     -6.131085      2.709653
  H      -9.441386     -5.383768      3.883315
  H      -7.000382     -6.896233      6.067404
  H      -7.974894     -7.560457      4.732002
  H      -8.717784     -6.441219      5.889191
  H      -8.352054     -4.109621      5.868939
  H      -6.645852     -4.443779      6.258461
  H      -7.073880     -3.330293      4.927517
  H      -0.034940     -2.855254     10.233301
  H       1.208418     -2.339011      9.074917
  H      -0.226133     -1.336378      9.343649
  H      -0.453733     -2.566354      7.185012
  H      -1.705818     -3.008079      8.339924
  H      -0.402539     -6.481539      9.003693
  H      -1.618738     -5.287140      9.511941
  H       0.074310     -5.099941     10.008462
  H       1.505760     -5.762196      7.455971
  H       1.840748     -4.325187      8.443392
  H       1.494320     -4.148728      6.705330
  H      -0.426488     -6.020096      6.326456
  H      -0.843684     -4.379637      5.857147
  H      -3.296078     -4.543603      8.326700
  H      -3.209805     -3.501404      6.891358
  H      -4.466690     -4.771411      7.000474
  H      -3.816852     -7.204828      7.003275
  H      -2.105974     -7.688929      6.881509
  H      -2.678409     -6.843423      8.326742
  N      -4.749826     -2.766579      5.108663
  H      -5.122809     -2.961724      6.040772
  H      -5.453570     -2.192950      4.635791
  H      -3.943666     -2.149877      5.250188
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.997329967850
  N      -3.334384     -3.643249      2.409358
  C      -3.419568     -4.423327      1.175396
  C      -2.905870     -5.828701      1.458386
  N      -3.666147     -6.386014      2.604734
  C      -4.937228     -6.980329      2.133466
  C      -5.941212     -6.996301      3.263120
  N      -6.015001     -5.672835      3.898749
  Mo     -4.211365     -4.708193      3.932685
  N      -2.871895     -5.621657      5.112213
  C      -2.016343     -6.580023      4.382560
  C      -2.857944     -7.354866      3.388824
  H      -1.522960     -7.313523      5.042578
  H      -1.197478     -6.055714      3.848707
  H      -3.554092     -8.004380      3.938215
  H      -2.246382     -7.986265      2.717290
  H      -6.907491     -7.309175      2.827691
  H      -5.674050     -7.789670      3.991928
  H      -5.315814     -6.337981      1.326161
  H      -4.764843     -7.994609      1.722295
  H      -2.828204     -4.020423      0.341528
  H      -4.459471     -4.476474      0.795002
  H      -1.848059     -5.763038      1.748348
  H      -2.992531     -6.503543      0.585048
  C       1.324195      0.424795      1.725808
  C       0.235171     -0.598866      2.056858
  C      -0.686446     -1.013506      0.887586
  C      -1.499343      0.199238      0.398730
  C       0.175101     -1.500338     -0.295730
  C      -1.605441     -2.233291      1.224409
  C      -2.575084     -2.343846      2.436654
  C      -1.764960     -2.351807      3.750666
  C      -3.580081     -1.175516      2.413782
  C      -7.212341     -2.408376      0.920999
  C      -7.218636     -3.599466      1.878470
  C      -8.584813     -4.001747      2.474242
  C      -9.232099     -2.815971      3.215674
  C      -9.546837     -4.406121      1.339790
  C      -8.463112     -5.259726      3.385178
  C      -7.365566     -5.439536      4.482311
  C      -7.792498     -6.655951      5.342291
  C      -7.352201     -4.247830      5.433946
  C       0.114903     -2.387411      9.284116
  C      -0.644480     -3.102172      8.164320
  C      -0.277734     -4.588723      7.918218
  C      -0.557622     -5.430662      9.171007
  C       1.227851     -4.685090      7.603205
  C      -1.001403     -5.124632      6.645584
  C      -2.505769     -5.535093      6.564085
  C      -3.426570     -4.522911      7.237398
  C      -2.777707     -6.900178      7.235112
  H       0.902609      1.349960      1.306358
  H       1.874334      0.699566      2.637649
  H       2.058026      0.034609      1.006493
  H       0.710344     -1.505063      2.467947
  H      -0.388055     -0.185373      2.863099
  H      -2.244539     -0.108946     -0.349784
  H      -2.023233      0.693886      1.216680
  H      -0.841450      0.941370     -0.076019
  H       0.848376     -2.315126      0.012973
  H       0.787779     -0.686536     -0.707534
  H      -0.463442     -1.879385     -1.108318
  H      -2.210526     -2.349212      0.312380
  H      -0.948339     -3.119898      1.275224
  H      -1.473042     -1.346624      4.081464
  H      -0.854698     -2.955910      3.628878
  H      -2.336674     -2.839250      4.550591
  H      -4.394711     -1.354997      3.123286
  H      -3.110217     -0.214568      2.669200
  H      -4.036239     -1.082757      1.417274
  H      -6.187717     -2.220029      0.567537
  H      -7.841057     -2.578532      0.034821
  H      -7.562999     -1.485938      1.407194
  H      -6.516256     -3.399067      2.703165
  H      -6.799113     -4.479687      1.364035
  H      -9.526728     -2.029285      2.506086
  H     -10.141779     -3.143225      3.742059
  H      -8.562497     -2.358444      3.955063
  H     -10.502367     -4.764319      1.753526
  H      -9.117198     -5.216621      0.731023
  H      -9.770046     -3.559026      0.675373
  H      -8.380386     -6.128739      2.710947
  H      -9.441629     -5.380030      3.883382
  H      -7.001947     -6.887072      6.072246
  H      -7.975769     -7.554581      4.737884
  H      -8.719274     -6.432068      5.891606
  H      -8.352368     -4.100260      5.865658
  H      -6.646908     -4.435102      6.257520
  H      -7.072633     -3.324176      4.923433
  H      -0.025071     -2.884424     10.255204
  H       1.194987     -2.332880      9.088465
  H      -0.249960     -1.355251      9.391468
  H      -0.486589     -2.556849      7.217119
  H      -1.719050     -3.030710      8.380554
  H      -0.372162     -6.497207      8.976832
  H      -1.596193     -5.323711      9.514159
  H       0.099223     -5.126400      9.999054
  H       1.516353     -5.731610      7.422541
  H       1.842711     -4.308728      8.432951
  H       1.480018     -4.105112      6.701195
  H      -0.424229     -6.002521      6.314428
  H      -0.854476     -4.360264      5.863570
  H      -3.305079     -4.551158      8.328860
  H      -3.217189     -3.502880      6.897685
  H      -4.470461     -4.777478      6.997804
  H      -3.807390     -7.210753      7.000114
  H      -2.093928     -7.685269      6.883219
  H      -2.675076     -6.843851      8.326725
  N      -4.746837     -2.765084      5.107826
  H      -5.120100     -2.959675      6.039822
  H      -5.450518     -2.191412      4.634745
  H      -3.940429     -2.148749      5.249306
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.997332952288
  N      -3.335427     -3.642209      2.409242
  C      -3.420659     -4.422199      1.175212
  C      -2.905840     -5.827237      1.457791
  N      -3.665912     -6.385401      2.603829
  C      -4.936704     -6.980045      2.132245
  C      -5.940810     -6.996446      3.261771
  N      -6.014857     -5.673133      3.897671
  Mo     -4.211468     -4.708075      3.932311
  N      -2.871960     -5.621676      5.111712
  C      -2.016238     -6.579682      4.381897
  C      -2.857445     -7.354266      3.387592
  H      -1.523173     -7.313632      5.041716
  H      -1.197072     -6.055205      3.848685
  H      -3.553399     -8.004297      3.936646
  H      -2.245565     -7.985161      2.715864
  H      -6.906976     -7.309398      2.826173
  H      -5.673638     -7.789912      3.990470
  H      -5.315548     -6.337734      1.325022
  H      -4.763866     -7.994172      1.720880
  H      -2.830119     -4.018604      0.341111
  H      -4.460756     -4.475994      0.795572
  H      -1.848136     -5.760790      1.747964
  H      -2.991733     -6.501957      0.584253
  C       1.326871      0.422012      1.727721
  C       0.237464     -0.601450      2.058102
  C      -0.684638     -1.014521      0.888663
  C      -1.495988      0.199376      0.400059
  C       0.176326     -1.502063     -0.294810
  C      -1.605183     -2.233366      1.224901
  C      -2.575155     -2.343375      2.436989
  C      -1.765454     -2.351943      3.751215
  C      -3.579328     -1.174355      2.414071
  C      -7.214944     -2.406592      0.923172
  C      -7.220355     -3.599146      1.878903
  C      -8.586111     -4.002356      2.475081
  C      -9.233839     -2.817520      3.217643
  C      -9.548212     -4.406373      1.340548
  C      -8.463412     -5.260839      3.385236
  C      -7.365371     -5.440667      4.481940
  C      -7.791400     -6.657644      5.341618
  C      -7.352075     -4.249358      5.434021
  C       0.114202     -2.383942      9.279815
  C      -0.646119     -3.101224      8.162194
  C      -0.278378     -4.587810      7.917688
  C      -0.558093     -5.428259      9.171618
  C       1.227297     -4.684192      7.603079
  C      -1.001426     -5.125574      6.645398
  C      -2.506021     -5.535204      6.563606
  C      -3.426702     -4.522758      7.236695
  C      -2.778125     -6.900084      7.234936
  H       0.905344      1.348662      1.311537
  H       1.878903      0.693906      2.639258
  H       2.058963      0.033111      1.006037
  H       0.712237     -1.508283      2.468264
  H      -0.385310     -0.188276      2.864860
  H      -2.241777     -0.107742     -0.348338
  H      -2.019097      0.694648      1.218169
  H      -0.837122      0.940646     -0.074730
  H       0.848883     -2.317510      0.013699
  H       0.789693     -0.688842     -0.706746
  H      -0.462732     -1.880421     -1.107315
  H      -2.210076     -2.348211      0.312602
  H      -0.949040     -3.120705      1.275564
  H      -1.474203     -1.346883      4.083145
  H      -0.854654     -2.955230      3.629380
  H      -2.337195     -2.840560      4.550475
  H      -4.392922     -1.352120      3.125092
  H      -3.108242     -0.213541      2.667633
  H      -4.036794     -1.082230      1.418132
  H      -6.190594     -2.217556      0.569222
  H      -7.844333     -2.575264      0.037186
  H      -7.565403     -1.485036      1.411223
  H      -6.517190     -3.400138      2.703193
  H      -6.801353     -4.478608      1.362685
  H      -9.529685     -2.030518      2.508813
  H     -10.142853     -3.145967      3.744488
  H      -8.564102     -2.359999      3.956897
  H     -10.503326     -4.765823      1.754154
  H      -9.117974     -5.215937      0.730943
  H      -9.772247     -3.558814      0.676955
  H      -8.380488     -6.129473      2.710547
  H      -9.441697     -5.381923      3.883760
  H      -7.000477     -6.888606      6.071164
  H      -7.974330     -7.556100      4.736922
  H      -8.718068     -6.434551      5.891338
  H      -8.352051     -4.102475      5.866402
  H      -6.646144     -4.436656      6.257062
  H      -7.073122     -3.325403      4.923692
  H      -0.023689     -2.879732     10.251864
  H       1.193917     -2.328348      9.082469
  H      -0.251676     -1.352060      9.386101
  H      -0.490797     -2.556877      7.213978
  H      -1.720433     -3.030884      8.380201
  H      -0.371634     -6.494975      8.979363
  H      -1.596832     -5.321453      9.514423
  H       0.098302     -5.122106      9.999362
  H       1.516233     -5.731040      7.424949
  H       1.842094     -4.305747      8.431900
  H       1.479170     -4.106392      6.699603
  H      -0.424465     -6.004487      6.316386
  H      -0.853240     -4.362680      5.862189
  H      -3.305647     -4.550838      8.328159
  H      -3.216989     -3.502859      6.896936
  H      -4.470491     -4.777206      6.996646
  H      -3.808523     -7.209960      7.001931
  H      -2.095442     -7.685667      6.881820
  H      -2.673276     -6.843625      8.326343
  N      -4.747308     -2.765305      5.107266
  H      -5.120390     -2.959888      6.039355
  H      -5.451265     -2.192019      4.634186
  H      -3.941229     -2.148417      5.248512
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.997337026592
  N      -3.337107     -3.641041      2.409016
  C      -3.422049     -4.420671      1.174697
  C      -2.905280     -5.825072      1.456664
  N      -3.665392     -6.384764      2.601866
  C      -4.935550     -6.979828      2.129171
  C      -5.940223     -6.997234      3.258139
  N      -6.014942     -5.674332      3.894845
  Mo     -4.211936     -4.708600      3.931204
  N      -2.872439     -5.622279      5.110672
  C      -2.016418     -6.579865      4.380848
  C      -2.856800     -7.353763      3.385241
  H      -1.524321     -7.314715      5.040472
  H      -1.196439     -6.055314      3.849026
  H      -3.552666     -8.004614      3.933451
  H      -2.244221     -7.983816      2.713359
  H      -6.906043     -7.310255      2.821869
  H      -5.673228     -7.791037      3.986508
  H      -5.314528     -6.337384      1.322115
  H      -4.761844     -7.993615      1.717340
  H      -2.832710     -4.015785      0.340418
  H      -4.462370     -4.475595      0.796100
  H      -1.847911     -5.757152      1.747604
  H      -2.989467     -6.499575      0.582748
  C       1.332101      0.416029      1.735115
  C       0.242097     -0.607547      2.062949
  C      -0.680149     -1.017187      0.892464
  C      -1.487950      0.199064      0.403916
  C       0.180439     -1.506186     -0.290736
  C      -1.603993     -2.234099      1.226910
  C      -2.575776     -2.342869      2.437763
  C      -1.768244     -2.351533      3.753326
  C      -3.579085     -1.173230      2.413200
  C      -7.220915     -2.400505      0.929782
  C      -7.224137     -3.596769      1.881087
  C      -8.589104     -4.003098      2.477149
  C      -9.238580     -2.821115      3.222812
  C      -9.550894     -4.405892      1.341859
  C      -8.464252     -5.263332      3.384681
  C      -7.365428     -5.443937      4.480594
  C      -7.789868     -6.662564      5.338787
  C      -7.352427     -4.254118      5.434453
  C       0.115647     -2.374496      9.266541
  C      -0.647468     -3.097734      8.154500
  C      -0.279125     -4.585098      7.915317
  C      -0.559198     -5.420841      9.172463
  C       1.226689     -4.683090      7.601798
  C      -1.001198     -5.127776      6.644386
  C      -2.506463     -5.535169      6.562392
  C      -3.426569     -4.521599      7.234506
  C      -2.779068     -6.899080      7.235327
  H       0.910539      1.345934      1.326413
  H       1.887765      0.681396      2.646324
  H       2.060879      0.030612      1.008365
  H       0.716099     -1.515736      2.470987
  H      -0.380320     -0.195653      2.870662
  H      -2.234765     -0.105968     -0.344354
  H      -2.009536      0.695940      1.222048
  H      -0.826914      0.938315     -0.070981
  H       0.851099     -2.323166      0.017771
  H       0.795718     -0.694222     -0.702245
  H      -0.459029     -1.882894     -1.103693
  H      -2.207677     -2.347032      0.313573
  H      -0.949703     -3.122786      1.278034
  H      -1.479495     -1.346327      4.087447
  H      -0.855789     -2.952571      3.632615
  H      -2.340594     -2.842725      4.550776
  H      -4.390918     -1.347474      3.126927
  H      -3.106678     -0.212017      2.662335
  H      -4.038738     -1.083835      1.418087
  H      -6.197168     -2.209359      0.575117
  H      -7.851487     -2.565893      0.043982
  H      -7.571458     -1.481248      1.422234
  H      -6.520068     -3.400580      2.705237
  H      -6.805153     -4.474059      1.360911
  H      -9.537190     -2.033092      2.516148
  H     -10.146199     -3.152920      3.750025
  H      -8.569085     -2.363806      3.962397
  H     -10.505121     -4.768541      1.754736
  H      -9.119013     -5.212847      0.729934
  H      -9.776833     -3.556909      0.680664
  H      -8.380477     -6.130533      2.708282
  H      -9.442200     -5.386667      3.883432
  H      -6.998441     -6.893509      6.067851
  H      -7.971789     -7.560415      4.732928
  H      -8.716700     -6.441330      5.889024
  H      -8.352020     -4.109151      5.868391
  H      -6.645080     -4.441921      6.256210
  H      -7.075101     -3.329094      4.925146
  H      -0.017875     -2.866456     10.241193
  H       1.194544     -2.317613      9.065207
  H      -0.251687     -1.342815      9.369546
  H      -0.496572     -2.557101      7.203412
  H      -1.721118     -3.028166      8.375981
  H      -0.370676     -6.488125      8.985343
  H      -1.598456     -5.313929      9.513865
  H       0.095835     -5.109907      9.999559
  H       1.515620     -5.730876      7.429109
  H       1.841482     -4.300698      8.428751
  H       1.478642     -4.110088      6.695332
  H      -0.425096     -6.009488      6.320954
  H      -0.849968     -4.368945      5.857805
  H      -3.305677     -4.548297      8.325954
  H      -3.216587     -3.502280      6.893312
  H      -4.470313     -4.776194      6.994575
  H      -3.811288     -7.206796      7.007782
  H      -2.099766     -7.686173      6.879124
  H      -2.668204     -6.842081      8.326100
  N      -4.749987     -2.766325      5.105093
  H      -5.122420     -2.960640      6.037541
  H      -5.455340     -2.195092      4.631646
  H      -3.945316     -2.147210      5.245397
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.997338833677
  N      -3.338001     -3.640093      2.408904
  C      -3.422897     -4.419607      1.174449
  C      -2.905234     -5.823784      1.456111
  N      -3.665182     -6.384104      2.601141
  C      -4.935072     -6.979528      2.128110
  C      -5.939932     -6.997344      3.256887
  N      -6.014863     -5.674558      3.893902
  Mo     -4.212135     -4.708434      3.930897
  N      -2.872322     -5.621996      5.110209
  C      -2.016051     -6.579156      4.380066
  C      -2.856300     -7.353032      3.384279
  H      -1.523611     -7.314057      5.039386
  H      -1.196287     -6.054176      3.848314
  H      -3.552000     -8.004177      3.932382
  H      -2.243533     -7.982787      2.712256
  H      -6.905664     -7.310337      2.820385
  H      -5.672964     -7.791301      3.985096
  H      -5.314076     -6.337133      1.321038
  H      -4.760976     -7.993241      1.716273
  H      -2.834285     -4.014153      0.339929
  H      -4.463433     -4.475088      0.796517
  H      -1.847917     -5.755259      1.747188
  H      -2.988933     -6.498235      0.582086
  C       1.334356      0.413729      1.737426
  C       0.244237     -0.610078      2.064321
  C      -0.678399     -1.018155      0.893612
  C      -1.484836      0.199161      0.405350
  C       0.181698     -1.507719     -0.289710
  C      -1.603598     -2.234267      1.227606
  C      -2.576006     -2.342322      2.437992
  C      -1.769281     -2.351081      3.754128
  C      -3.578833     -1.172382      2.412688
  C      -7.223503     -2.399678      0.930820
  C      -7.225816     -3.596988      1.880895
  C      -8.590228     -4.003755      2.477845
  C      -9.239378     -2.822220      3.224529
  C      -9.552873     -4.406192      1.343137
  C      -8.464461     -5.264314      3.384818
  C      -7.365250     -5.444919      4.480330
  C      -7.788975     -6.663969      5.338232
  C      -7.352206     -4.255431      5.434624
  C       0.115183     -2.371653      9.262804
  C      -0.648201     -3.096767      8.152148
  C      -0.279497     -4.584357      7.915005
  C      -0.559774     -5.418694      9.173023
  C       1.226476     -4.682443      7.602168
  C      -1.000962     -5.128781      6.644425
  C      -2.506512     -5.535246      6.561920
  C      -3.426332     -4.521397      7.234094
  C      -2.779733     -6.899112      7.234725
  H       0.912681      1.344877      1.331693
  H       1.891547      0.676567      2.648417
  H       2.061812      0.029787      1.008679
  H       0.718087     -1.518883      2.471223
  H      -0.377869     -0.198997      2.872626
  H      -2.232542     -0.105045     -0.342407
  H      -2.005316      0.696994      1.223619
  H      -0.823108      0.937490     -0.070129
  H       0.851292     -2.325710      0.018499
  H       0.798061     -0.696358     -0.700859
  H      -0.458161     -1.883253     -1.102899
  H      -2.207045     -2.346432      0.313990
  H      -0.950125     -3.123550      1.278886
  H      -1.482214     -1.345801      4.089521
  H      -0.855883     -2.950739      3.633631
  H      -2.341552     -2.844047      4.550508
  H      -4.389772     -1.344681      3.127937
  H      -3.105951     -0.210774      2.659227
  H      -4.039870     -1.084853      1.418054
  H      -6.200093     -2.208053      0.575513
  H      -7.854800     -2.564195      0.045367
  H      -7.573705     -1.481009      1.424628
  H      -6.521113     -3.401651      2.704677
  H      -6.807331     -4.473764      1.359455
  H      -9.539042     -2.034016      2.518491
  H     -10.146370     -3.154535      3.752498
  H      -8.569398     -2.364921      3.963682
  H     -10.506710     -4.769154      1.756657
  H      -9.121344     -5.212746      0.730416
  H      -9.779511     -3.556845      0.682609
  H      -8.380357     -6.131175      2.708017
  H      -9.442222     -5.388264      3.883738
  H      -6.997114     -6.895175      6.066629
  H      -7.971241     -7.561584      4.732219
  H      -8.715363     -6.442965      5.889121
  H      -8.351562     -4.111069      5.869296
  H      -6.644134     -4.443198      6.255773
  H      -7.075697     -3.330126      4.925388
  H      -0.017046     -2.862598     10.238170
  H       1.193868     -2.313906      9.060478
  H      -0.253098     -1.340210      9.364869
  H      -0.497656     -2.557629      7.200163
  H      -1.721791     -3.027234      8.373901
  H      -0.369674     -6.485975      8.987401
  H      -1.599477     -5.312690      9.513363
  H       0.094086     -5.105808     10.000331
  H       1.515597     -5.730238      7.429941
  H       1.840859     -4.299678      8.429268
  H       1.478710     -4.109634      6.695637
  H      -0.425146     -6.011445      6.323046
  H      -0.848496     -4.371366      5.856727
  H      -3.305645     -4.548147      8.325584
  H      -3.216121     -3.502136      6.892944
  H      -4.470122     -4.775779      6.994101
  H      -3.813201     -7.204869      7.010119
  H      -2.102912     -7.687151      6.875762
  H      -2.665292     -6.842994      8.325149
  N      -4.750455     -2.766373      5.104474
  H      -5.122642     -2.960660      6.037031
  H      -5.456410     -2.195833      4.631014
  H      -3.946193     -2.146631      5.244419
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.997340460921
  N      -3.338528     -3.640065      2.408727
  C      -3.423118     -4.419299      1.174020
  C      -2.904903     -5.823299      1.455606
  N      -3.664968     -6.383958      2.600433
  C      -4.934538     -6.979672      2.126807
  C      -5.939817     -6.997945      3.255167
  N      -6.015160     -5.675306      3.892580
  Mo     -4.212679     -4.708828      3.930273
  N      -2.872459     -5.621790      5.109713
  C      -2.015915     -6.578744      4.379530
  C      -2.856014     -7.352731      3.383670
  H      -1.523131     -7.313450      5.038793
  H      -1.196396     -6.053462      3.847707
  H      -3.551727     -8.003905      3.931693
  H      -2.243050     -7.982421      2.711769
  H      -6.905351     -7.310926      2.818203
  H      -5.672993     -7.792091      3.983195
  H      -5.313265     -6.337242      1.319658
  H      -4.760065     -7.993329      1.715009
  H      -2.834796     -4.013446      0.339503
  H      -4.463705     -4.475149      0.796289
  H      -1.847706     -5.754294      1.746956
  H      -2.988143     -6.497775      0.581567
  C       1.336474      0.410902      1.743148
  C       0.246402     -0.613614      2.067895
  C      -0.675928     -1.019658      0.896263
  C      -1.480463      0.198893      0.407991
  C       0.184366     -1.509800     -0.286703
  C      -1.602768     -2.234842      1.229116
  C      -2.577035     -2.342034      2.438053
  C      -1.772572     -2.349352      3.755753
  C      -3.580495     -1.172800      2.410174
  C      -7.226498     -2.397292      0.933117
  C      -7.227590     -3.595881      1.881715
  C      -8.591530     -4.003992      2.478791
  C      -9.241018     -2.823542      3.227001
  C      -9.554670     -4.405733      1.344229
  C      -8.464870     -5.265458      3.384403
  C      -7.365531     -5.446781      4.479632
  C      -7.788830     -6.666816      5.336266
  C      -7.352637     -4.258339      5.435267
  C       0.117790     -2.367555      9.256042
  C      -0.646817     -3.094681      8.147510
  C      -0.279045     -4.583042      7.913531
  C      -0.559913     -5.415010      9.172908
  C       1.227004     -4.682326      7.601300
  C      -1.000363     -5.129805      6.643870
  C      -2.506448     -5.534565      6.561210
  C      -3.425437     -4.519599      7.232850
  C      -2.780932     -6.897729      7.234847
  H       0.914544      1.343490      1.341077
  H       1.894899      0.670618      2.654297
  H       2.062937      0.029218      1.012217
  H       0.720151     -1.523190      2.473190
  H      -0.375854     -0.204107      2.876865
  H      -2.229261     -0.104424     -0.339018
  H      -1.999394      0.698313      1.226267
  H      -0.817828      0.935755     -0.068454
  H       0.852177     -2.329292      0.021419
  H       0.802617     -0.699231     -0.696555
  H      -0.455348     -1.883491     -1.100877
  H      -2.205079     -2.346512      0.314692
  H      -0.950112     -3.124655      1.281380
  H      -1.488989     -1.343425      4.092320
  H      -0.857303     -2.946476      3.636827
  H      -2.345168     -2.844620      4.550510
  H      -4.390816     -1.343184      3.126681
  H      -3.108508     -0.209954      2.653158
  H      -4.042553     -1.089031      1.415692
  H      -6.203482     -2.204804      0.577255
  H      -7.858386     -2.561097      0.047942
  H      -7.576709     -1.479381      1.428388
  H      -6.522930     -3.401001      2.705717
  H      -6.808581     -4.471807      1.359156
  H      -9.541982     -2.034960      2.521980
  H     -10.147365     -3.157021      3.755327
  H      -8.570969     -2.366290      3.966135
  H     -10.508170     -4.769255      1.758089
  H      -9.123315     -5.211528      0.730357
  H      -9.782042     -3.555736      0.684772
  H      -8.380102     -6.131432      2.706551
  H      -9.442603     -5.390508      3.883070
  H      -6.996841     -6.898631      6.064446
  H      -7.971064     -7.563927      4.729382
  H      -8.715265     -6.446332      5.887450
  H      -8.351807     -4.115059      5.870767
  H      -6.643842     -4.446566      6.255685
  H      -7.077255     -3.332275      4.926820
  H      -0.012674     -2.857007     10.232382
  H       1.196120     -2.309419      9.051977
  H      -0.251022     -1.336174      9.357068
  H      -0.495953     -2.558131      7.194132
  H      -1.720189     -3.023819      8.369549
  H      -0.368391     -6.482415      8.989280
  H      -1.600119     -5.309644      9.511886
  H       0.092608     -5.099845     10.000404
  H       1.515471     -5.730202      7.428627
  H       1.841121     -4.300331      8.428966
  H       1.480105     -4.109016      6.695320
  H      -0.425429     -6.014107      6.325345
  H      -0.846172     -4.374653      5.854318
  H      -3.304343     -4.545465      8.324322
  H      -3.215121     -3.500748      6.890541
  H      -4.469441     -4.773812      6.993762
  H      -3.816302     -7.200107      7.015010
  H      -2.108509     -7.687680      6.872147
  H      -2.660916     -6.842506      8.324645
  N      -4.752770     -2.766719      5.102846
  H      -5.124545     -2.960846      6.035615
  H      -5.460070     -2.198259      4.628792
  H      -3.949744     -2.145157      5.242081
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.997353268031
  N      -3.339437     -3.639123      2.403731
  C      -3.422171     -4.420508      1.170242
  C      -2.904009     -5.823930      1.453588
  N      -3.665423     -6.383294      2.598020
  C      -4.935283     -6.978222      2.124316
  C      -5.940323     -6.995951      3.252921
  N      -6.014834     -5.673467      3.890772
  Mo     -4.212404     -4.706788      3.926856
  N      -2.871738     -5.619554      5.106083
  C      -2.016406     -6.577877      4.376363
  C      -2.857447     -7.352222      3.381796
  H      -1.523975     -7.312459      5.036085
  H      -1.196587     -6.053823      3.843759
  H      -3.553599     -8.002258      3.930671
  H      -2.245245     -7.983065      2.710255
  H      -6.906188     -7.308417      2.816316
  H      -5.673631     -7.790338      3.980758
  H      -5.313810     -6.335606      1.317192
  H      -4.761345     -7.991965      1.712502
  H      -2.833681     -4.015225      0.335540
  H      -4.462463     -4.477481      0.791887
  H      -1.847079     -5.754685      1.745970
  H      -2.986376     -6.499223      0.580077
  C       1.299673      0.456847      1.763038
  C       0.212497     -0.571811      2.084556
  C      -0.666767     -1.025566      0.897372
  C      -1.469223      0.166443      0.343621
  C       0.237368     -1.540218     -0.241707
  C      -1.588449     -2.242970      1.236842
  C      -2.582388     -2.338456      2.430596
  C      -1.798724     -2.328386      3.760642
  C      -3.588811     -1.172754      2.373816
  C      -7.237074     -2.389046      0.941556
  C      -7.234751     -3.589952      1.887094
  C      -8.596509     -3.999877      2.487849
  C      -9.243771     -2.821575      3.241292
  C      -9.563268     -4.398962      1.355446
  C      -8.466340     -5.263498      3.389932
  C      -7.363803     -5.446304      4.481659
  C      -7.784188     -6.667963      5.337471
  C      -7.348846     -4.259485      5.439218
  C       0.133553     -2.384397      9.258550
  C      -0.635190     -3.105514      8.148984
  C      -0.273115     -4.594468      7.910304
  C      -0.555789     -5.428679      9.167885
  C       1.232223     -4.698773      7.596222
  C      -0.997736     -5.135161      6.639946
  C      -2.505515     -5.533562      6.557609
  C      -3.420471     -4.515391      7.229901
  C      -2.784912     -6.895961      7.230762
  H       0.879290      1.371159      1.319425
  H       1.825406      0.751389      2.682989
  H       2.053777      0.062986      1.067482
  H       0.684170     -1.462220      2.532629
  H      -0.440415     -0.146146      2.860295
  H      -2.187407     -0.170728     -0.418922
  H      -2.027086      0.690141      1.129070
  H      -0.799193      0.896078     -0.133943
  H       0.904980     -2.340845      0.112969
  H       0.858467     -0.734394     -0.656742
  H      -0.371085     -1.947230     -1.063826
  H      -2.172422     -2.378267      0.313730
  H      -0.928335     -3.125077      1.318332
  H      -1.525643     -1.317689      4.091596
  H      -0.878553     -2.921684      3.662134
  H      -2.381099     -2.818940      4.551169
  H      -4.409422     -1.337379      3.079771
  H      -3.123203     -0.205883      2.613060
  H      -4.035693     -1.101523      1.371493
  H      -6.215247     -2.195314      0.582882
  H      -7.871750     -2.550706      0.058044
  H      -7.585983     -1.472580      1.440266
  H      -6.527071     -3.397237      2.708859
  H      -6.817689     -4.464423      1.360776
  H      -9.547548     -2.031270      2.539326
  H     -10.148062     -3.156791      3.772072
  H      -8.571207     -2.365987      3.979152
  H     -10.515253     -4.763970      1.771406
  H      -9.133602     -5.203007      0.738130
  H      -9.793049     -3.547364      0.698892
  H      -8.383034     -6.127951      2.709938
  H      -9.442503     -5.390349      3.891212
  H      -6.989963     -6.900949      6.062624
  H      -7.968088     -7.563932      4.729584
  H      -8.708782     -6.448785      5.891935
  H      -8.346828     -4.117506      5.877807
  H      -6.637583     -4.448691      6.257280
  H      -7.075349     -3.332466      4.931527
  H       0.002408     -2.876200     10.233642
  H       1.211833     -2.329847      9.053327
  H      -0.231121     -1.351946      9.362996
  H      -0.484218     -2.566566      7.196969
  H      -1.707998     -3.031606      8.372971
  H      -0.369026     -6.496422      8.981424
  H      -1.595041     -5.319689      9.508683
  H       0.099270     -5.118416      9.995240
  H       1.516451     -5.747454      7.421393
  H       1.848815     -4.320719      8.423873
  H       1.486514     -4.124939      6.690879
  H      -0.426790     -6.021266      6.319236
  H      -0.840805     -4.379119      5.851798
  H      -3.299325     -4.542169      8.321305
  H      -3.206268     -3.497221      6.888146
  H      -4.465410     -4.765539      6.990718
  H      -3.821875     -7.193963      7.012258
  H      -2.116268     -7.688596      6.866748
  H      -2.663148     -6.841850      8.320390
  N      -4.750720     -2.763511      5.098285
  H      -5.121978     -2.956735      6.031427
  H      -5.457886     -2.194895      4.624244
  H      -3.947241     -2.142326      5.236504
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.997357278587
  N      -3.338414     -3.636984      2.407059
  C      -3.428347     -4.414830      1.172104
  C      -2.908542     -5.818544      1.451792
  N      -3.665960     -6.379800      2.598039
  C      -4.935035     -6.976997      2.125150
  C      -5.939604     -6.995958      3.253766
  N      -6.015211     -5.673339      3.890970
  Mo     -4.213737     -4.704898      3.928667
  N      -2.872530     -5.616988      5.107684
  C      -2.015169     -6.572303      4.375934
  C      -2.854910     -7.347403      3.380497
  H      -1.520351     -7.306532      5.034209
  H      -1.197041     -6.045334      3.843611
  H      -3.549278     -7.999603      3.929047
  H      -2.241606     -7.976210      2.708026
  H      -6.905252     -7.309365      2.817257
  H      -5.671985     -7.789943      3.981681
  H      -5.314763     -6.335069      1.318055
  H      -4.759731     -7.990564      1.713518
  H      -2.843181     -4.008607      0.335526
  H      -4.470499     -4.470351      0.798535
  H      -1.850737     -5.748847      1.740934
  H      -2.993256     -6.492858      0.577775
  C       1.301590      0.450469      1.752685
  C       0.215403     -0.579392      2.073937
  C      -0.670671     -1.025863      0.889054
  C      -1.471017      0.170132      0.340719
  C       0.226155     -1.539841     -0.256157
  C      -1.594949     -2.241066      1.228399
  C      -2.570506     -2.342813      2.436234
  C      -1.761599     -2.355356      3.751256
  C      -3.568510     -1.168782      2.411015
  C      -7.234503     -2.387970      0.944197
  C      -7.232844     -3.588731      1.889878
  C      -8.595733     -4.001561      2.485933
  C      -9.247619     -2.824770      3.237814
  C      -9.558512     -4.402173      1.350688
  C      -8.465744     -5.265245      3.387847
  C      -7.364731     -5.447344      4.481029
  C      -7.785409     -6.669376      5.336097
  C      -7.351287     -4.260662      5.438825
  C       0.123238     -2.380393      9.264817
  C      -0.643458     -3.102122      8.154301
  C      -0.277859     -4.590039      7.914737
  C      -0.559149     -5.426295      9.171165
  C       1.228007     -4.690035      7.601614
  C      -1.000225     -5.131621      6.643564
  C      -2.507178     -5.533090      6.559407
  C      -3.424858     -4.518561      7.233523
  C      -2.784163     -6.897553      7.229354
  H       0.879344      1.368191      1.317948
  H       1.833442      0.738218      2.671294
  H       2.050978      0.060679      1.049734
  H       0.688731     -1.472721      2.514282
  H      -0.432993     -0.157782      2.855864
  H      -2.192228     -0.163312     -0.420758
  H      -2.029734      0.700431      1.129703
  H      -0.799717      0.897877     -0.138103
  H       0.891734     -2.345066      0.091995
  H       0.848948     -0.735121     -0.670940
  H      -0.388077     -1.940624     -1.077036
  H      -2.193054     -2.362472      0.312637
  H      -0.939642     -3.128288      1.290859
  H      -1.483931     -1.350274      4.095270
  H      -0.842323     -2.944691      3.624288
  H      -2.326686     -2.862659      4.543099
  H      -4.374950     -1.332889      3.133913
  H      -3.090424     -0.207227      2.647434
  H      -4.036859     -1.086351      1.419410
  H      -6.211767     -2.191442      0.589815
  H      -7.864994     -2.551770      0.058119
  H      -7.588012     -1.472382      1.441184
  H      -6.529039     -3.393935      2.714528
  H      -6.811452     -4.462316      1.365607
  H      -9.551684     -2.035190      2.535244
  H     -10.152427     -3.162133      3.766287
  H      -8.578150     -2.367470      3.977447
  H     -10.511125     -4.768557      1.763994
  H      -9.125949     -5.205439      0.734377
  H      -9.787814     -3.550789      0.693727
  H      -8.379828     -6.129228      2.707549
  H      -9.442694     -5.393488      3.887143
  H      -6.991630     -6.902769      6.061619
  H      -7.969181     -7.565159      4.727873
  H      -8.710221     -6.450112      5.890144
  H      -8.349609     -4.119534      5.876920
  H      -6.640218     -4.449375      6.257163
  H      -7.078519     -3.333351      4.931364
  H      -0.006022     -2.874104     10.239155
  H       1.201250     -2.322067      9.059281
  H      -0.244818     -1.349314      9.371118
  H      -0.492447     -2.562520      7.202703
  H      -1.716491     -3.030374      8.377531
  H      -0.368159     -6.493114      8.983546
  H      -1.599232     -5.321701      9.510685
  H       0.093601     -5.114534      9.999751
  H       1.514756     -5.737359      7.423017
  H       1.842756     -4.313648      8.431445
  H       1.482010     -4.111916      6.698874
  H      -0.427157     -6.016396      6.323199
  H      -0.843976     -4.374961      5.855787
  H      -3.303157     -4.546692      8.324869
  H      -3.214387     -3.499096      6.893131
  H      -4.469105     -4.771830      6.994746
  H      -3.822415     -7.193851      7.015493
  H      -2.118637     -7.689423      6.858470
  H      -2.656153     -6.847824      8.318346
  N      -4.760835     -2.760884      5.096206
  H      -5.132313     -2.953726      6.029316
  H      -5.470622     -2.197290      4.619814
  H      -3.961086     -2.134930      5.233791
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.997404582096
  N      -3.341180     -3.639750      2.407569
  C      -3.432334     -4.417392      1.172430
  C      -2.914387     -5.822155      1.450991
  N      -3.671480     -6.382939      2.597772
  C      -4.942378     -6.977740      2.126650
  C      -5.945403     -6.995747      3.256879
  N      -6.018271     -5.673307      3.894915
  Mo     -4.215049     -4.707876      3.929726
  N      -2.873222     -5.622281      5.105845
  C      -2.018460     -6.578956      4.372956
  C      -2.861036     -7.352343      3.378713
  H      -1.523777     -7.313963      5.030421
  H      -1.200427     -6.053217      3.839326
  H      -3.555728     -8.003480      3.928088
  H      -2.249850     -7.981990      2.705149
  H      -6.912108     -7.307466      2.821509
  H      -5.678037     -7.790543      3.984000
  H      -5.322271     -6.334681      1.320539
  H      -4.769404     -7.991325      1.714099
  H      -2.847303     -4.011751      0.335554
  H      -4.474684     -4.471585      0.799357
  H      -1.856217     -5.754211      1.739053
  H      -3.001011     -6.495899      0.576730
  C       1.307160      0.442955      1.773252
  C       0.224236     -0.592079      2.088675
  C      -0.668749     -1.024989      0.904038
  C      -1.472992      0.177170      0.376679
  C       0.220493     -1.524925     -0.253277
  C      -1.593103     -2.242269      1.234646
  C      -2.573389     -2.345475      2.438333
  C      -1.772545     -2.356752      3.758494
  C      -3.569801     -1.170332      2.406523
  C      -7.229245     -2.402859      0.931161
  C      -7.230658     -3.598630      1.883130
  C      -8.594665     -4.005206      2.481077
  C      -9.243893     -2.823178      3.227012
  C      -9.558113     -4.409176      1.347606
  C      -8.467943     -5.264802      3.389173
  C      -7.367848     -5.444198      4.483766
  C      -7.790213     -6.663183      5.342364
  C      -7.354451     -4.254657      5.437959
  C       0.128664     -2.368629      9.242934
  C      -0.638514     -3.095944      8.136399
  C      -0.274184     -4.585518      7.905045
  C      -0.555527     -5.414437      9.166287
  C       1.231430     -4.688301      7.591714
  C      -0.997722     -5.133460      6.637268
  C      -2.504826     -5.535038      6.556545
  C      -3.421011     -4.517175      7.227749
  C      -2.782252     -6.896948      7.231494
  H       0.881283      1.365205      1.351886
  H       1.844110      0.720453      2.692063
  H       2.052868      0.062400      1.061247
  H       0.701482     -1.490066      2.514741
  H      -0.419577     -0.180866      2.880092
  H      -2.198595     -0.145897     -0.385036
  H      -2.025219      0.692554      1.173410
  H      -0.805463      0.912787     -0.094971
  H       0.888284     -2.334388      0.080397
  H       0.840451     -0.715275     -0.662572
  H      -0.399504     -1.915643     -1.074677
  H      -2.188541     -2.358686      0.316590
  H      -0.938992     -3.130429      1.295075
  H      -1.494089     -1.351570      4.101343
  H      -0.854310     -2.949298      3.639188
  H      -2.344839     -2.859606      4.548580
  H      -4.379400     -1.331772      3.126300
  H      -3.091084     -0.208710      2.642580
  H      -4.033823     -1.089514      1.412685
  H      -6.205930     -2.210605      0.576013
  H      -7.859900     -2.569889      0.045773
  H      -7.580759     -1.483774      1.423161
  H      -6.526416     -3.401223      2.706843
  H      -6.811229     -4.475995      1.363501
  H      -9.545920     -2.036382      2.520498
  H     -10.149601     -3.155791      3.756944
  H      -8.573451     -2.363824      3.964509
  H     -10.511716     -4.771208      1.762480
  H      -9.127351     -5.216583      0.735465
  H      -9.785178     -3.560589      0.686294
  H      -8.383469     -6.132096      2.712944
  H      -9.445455     -5.388766      3.888508
  H      -6.997139     -6.894924      6.069382
  H      -7.974254     -7.560780      4.736755
  H      -8.715436     -6.441389      5.895010
  H      -8.352979     -4.111941      5.875104
  H      -6.643919     -4.441102      6.257266
  H      -7.081298     -3.328954      4.927891
  H      -0.001441     -2.856570     10.220030
  H       1.206802     -2.312732      9.037391
  H      -0.238261     -1.336517      9.343247
  H      -0.486947     -2.561709      7.181866
  H      -1.711507     -3.021957      8.359083
  H      -0.366241     -6.482546      8.984425
  H      -1.595180     -5.306465      9.506034
  H       0.098349     -5.099049      9.992592
  H       1.517402     -5.736845      7.419058
  H       1.846832     -4.307508      8.419021
  H       1.485386     -4.115629      6.685534
  H      -0.425000     -6.019680      6.320390
  H      -0.842384     -4.380463      5.845839
  H      -3.297704     -4.540820      8.319030
  H      -3.210594     -3.499141      6.882582
  H      -4.465775     -4.770771      6.991516
  H      -3.820601     -7.193597      7.018519
  H      -2.117034     -7.690439      6.863616
  H      -2.654478     -6.843415      8.320405
  N      -4.750675     -2.763870      5.102079
  H      -5.120769     -2.956743      6.035765
  H      -5.458611     -2.195787      4.628385
  H      -3.947194     -2.142423      5.239051
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.997407244326
  N      -3.337853     -3.639950      2.404863
  C      -3.425995     -4.418501      1.170256
  C      -2.907082     -5.822626      1.450301
  N      -3.665203     -6.383373      2.596491
  C      -4.935203     -6.979694      2.124669
  C      -5.939184     -6.997985      3.254206
  N      -6.014052     -5.675173      3.891362
  Mo     -4.211911     -4.708069      3.926934
  N      -2.870455     -5.620598      5.104989
  C      -2.014002     -6.576775      4.373684
  C      -2.854709     -7.351485      3.378911
  H      -1.519684     -7.311052      5.032352
  H      -1.195644     -6.050657      3.840902
  H      -3.549422     -8.002994      3.927821
  H      -2.242169     -7.980927      2.706407
  H      -6.905141     -7.311371      2.818527
  H      -5.671223     -7.791882      3.982119
  H      -5.315077     -6.337553      1.317831
  H      -4.760861     -7.993357      1.712868
  H      -2.840089     -4.012372      0.333992
  H      -4.467623     -4.474135      0.795587
  H      -1.849354     -5.753563      1.739675
  H      -2.991992     -6.496956      0.576326
  C       1.301049      0.454679      1.750555
  C       0.219988     -0.579544      2.074849
  C      -0.668767     -1.027587      0.892795
  C      -1.474560      0.166660      0.350289
  C       0.225569     -1.535732     -0.256928
  C      -1.590123     -2.245361      1.231806
  C      -2.572764     -2.344503      2.434431
  C      -1.776282     -2.350447      3.757370
  C      -3.571595     -1.171591      2.396383
  C      -7.232465     -2.387581      0.943228
  C      -7.231301     -3.588188      1.889059
  C      -8.593544     -3.997430      2.489152
  C      -9.239844     -2.818923      3.243099
  C      -9.560528     -4.394975      1.356423
  C      -8.465042     -5.261856      3.390408
  C      -7.362874     -5.447214      4.482120
  C      -7.785010     -6.669085      5.336749
  C      -7.346142     -4.261231      5.440782
  C       0.114777     -2.377493      9.263709
  C      -0.647879     -3.101076      8.151608
  C      -0.279927     -4.588804      7.914094
  C      -0.562408     -5.424119      9.170891
  C       1.226541     -4.687126      7.603537
  C      -0.999733     -5.132261      6.642301
  C      -2.505821     -5.536315      6.556958
  C      -3.425148     -4.522666      7.230122
  C      -2.781685     -6.900929      7.226754
  H       0.874011      1.370992      1.317614
  H       1.834849      0.743874      2.667580
  H       2.049587      0.067943      1.044843
  H       0.698673     -1.471570      2.511703
  H      -0.426510     -0.161285      2.860210
  H      -2.196361     -0.165997     -0.410915
  H      -2.030700      0.687616      1.138026
  H      -0.807519      0.899777     -0.125949
  H       0.895469     -2.339268      0.086662
  H       0.843549     -0.727917     -0.672751
  H      -0.390840     -1.937044     -1.075923
  H      -2.183370     -2.370701      0.313369
  H      -0.933448     -3.131110      1.299496
  H      -1.500536     -1.343893      4.098168
  H      -0.856795     -2.942027      3.643166
  H      -2.350775     -2.851420      4.547145
  H      -4.382799     -1.332784      3.114314
  H      -3.095467     -0.208562      2.631292
  H      -4.032895     -1.094389      1.400988
  H      -6.210198     -2.193876      0.585775
  H      -7.866004     -2.549808      0.058988
  H      -7.582068     -1.470871      1.441009
  H      -6.524211     -3.395309      2.711402
  H      -6.814041     -4.462991      1.363477
  H      -9.543191     -2.028243      2.541494
  H     -10.144297     -3.153639      3.773866
  H      -8.566906     -2.363946      3.981022
  H     -10.513132     -4.758634      1.772168
  H      -9.132015     -5.199507      0.738948
  H      -9.789003     -3.542924      0.700057
  H      -8.382825     -6.125781      2.709684
  H      -9.441487     -5.387814      3.891343
  H      -6.991025     -6.904253      6.061672
  H      -7.970653     -7.564200      4.727929
  H      -8.709250     -6.448746      5.891642
  H      -8.344005     -4.117967      5.879252
  H      -6.635461     -4.452411      6.258868
  H      -7.071040     -3.334047      4.934125
  H      -0.017458     -2.870135     10.238172
  H       1.193438     -2.318920      9.061676
  H      -0.254125     -1.346453      9.367667
  H      -0.495031     -2.561855      7.200076
  H      -1.721635     -3.030344      8.371788
  H      -0.371277     -6.491105      8.984456
  H      -1.602874     -5.319207      9.509144
  H       0.089475     -5.111696      9.999889
  H       1.515035     -5.734390      7.427291
  H       1.839441     -4.308424      8.433643
  H       1.481232     -4.110353      6.700182
  H      -0.424698     -6.015956      6.322421
  H      -0.844356     -4.375378      5.854666
  H      -3.304317     -4.550715      8.321594
  H      -3.215124     -3.503062      6.889857
  H      -4.469015     -4.776668      6.990287
  H      -3.818676     -7.199541      7.009744
  H      -2.113291     -7.691578      6.858298
  H      -2.657273     -6.850528      8.316267
  N      -4.751673     -2.763390      5.096314
  H      -5.125318     -2.955659      6.028710
  H      -5.457608     -2.195390      4.619651
  H      -3.948398     -2.142224      5.235868
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.997414549684
  N      -3.342260     -3.636731      2.406717
  C      -3.432395     -4.414809      1.171945
  C      -2.912452     -5.818847      1.450665
  N      -3.668934     -6.380350      2.597538
  C      -4.939111     -6.977021      2.126739
  C      -5.942118     -6.995971      3.257069
  N      -6.016712     -5.673381      3.894607
  Mo     -4.214853     -4.705614      3.929096
  N      -2.872073     -5.618217      5.105508
  C      -2.015934     -6.573728      4.372989
  C      -2.857238     -7.348435      3.378744
  H      -1.520506     -7.307980      5.030831
  H      -1.198415     -6.046955      3.839563
  H      -3.551104     -8.000486      3.928097
  H      -2.245072     -7.977322      2.705371
  H      -6.908381     -7.309249      2.821880
  H      -5.673594     -7.790111      3.984504
  H      -5.319947     -6.334728      1.320463
  H      -4.764787     -7.990485      1.714438
  H      -2.848209     -4.008259      0.334748
  H      -4.474707     -4.470680      0.799206
  H      -1.854388     -5.749425      1.738739
  H      -2.998189     -6.492876      0.576537
  C       1.299251      0.452344      1.767979
  C       0.215524     -0.581195      2.085650
  C      -0.668796     -1.026181      0.899158
  C      -1.469845      0.169962      0.353692
  C       0.229367     -1.535372     -0.247169
  C      -1.593463     -2.242417      1.233897
  C      -2.575991     -2.341847      2.436422
  C      -1.777781     -2.348972      3.758295
  C      -3.573733     -1.167925      2.400373
  C      -7.232468     -2.400390      0.932846
  C      -7.232179     -3.597034      1.883693
  C      -8.595156     -4.004471      2.483356
  C      -9.243316     -2.823266      3.231486
  C      -9.560203     -4.407287      1.350835
  C      -8.467090     -5.265000      3.390044
  C      -7.366155     -5.444969      4.483752
  C      -7.787761     -6.664414      5.342081
  C      -7.352019     -4.255648      5.438280
  C       0.131715     -2.379040      9.254185
  C      -0.635969     -3.101760      8.144972
  C      -0.273775     -4.591174      7.909167
  C      -0.556927     -5.423466      9.167839
  C       1.231806     -4.695345      7.596225
  C      -0.997541     -5.134214      6.639393
  C      -2.505203     -5.533127      6.556823
  C      -3.420354     -4.515459      7.229662
  C      -2.784603     -6.895823      7.229059
  H       0.875175      1.370393      1.335826
  H       1.830075      0.738406      2.687701
  H       2.049818      0.066347      1.064063
  H       0.691333     -1.474654      2.522818
  H      -0.433741     -0.163729      2.869234
  H      -2.188527     -0.160812     -0.411340
  H      -2.029847      0.692718      1.139147
  H      -0.799073      0.902055     -0.118959
  H       0.896254     -2.340507      0.098584
  H       0.850618     -0.728536     -0.660009
  H      -0.384553     -1.934901     -1.068905
  H      -2.186404     -2.364043      0.314832
  H      -0.938931     -3.129889      1.299907
  H      -1.502349     -1.342569      4.100132
  H      -0.857852     -2.939507      3.642101
  H      -2.350749     -2.851673      4.548007
  H      -4.383213     -1.327880      3.120537
  H      -3.096027     -0.205324      2.633655
  H      -4.037492     -1.090687      1.406147
  H      -6.209688     -2.207422      0.576475
  H      -7.864250     -2.566763      0.048130
  H      -7.583677     -1.481879      1.426155
  H      -6.526521     -3.400335      2.706374
  H      -6.813563     -4.473831      1.362484
  H      -9.546455     -2.035761      2.526202
  H     -10.148161     -3.156478      3.762535
  H      -8.571690     -2.364634      3.968358
  H     -10.513208     -4.769801      1.766659
  H      -9.130291     -5.214102      0.737312
  H      -9.788205     -3.558074      0.690630
  H      -8.383070     -6.131680      2.712994
  H      -9.444124     -5.389714      3.890149
  H      -6.994300     -6.896188      6.068627
  H      -7.971748     -7.561797      4.736150
  H      -8.712802     -6.443239      5.895242
  H      -8.350415     -4.112507      5.875599
  H      -6.641517     -4.442711      6.257479
  H      -7.078228     -3.329863      4.928502
  H       0.000016     -2.869688     10.229736
  H       1.210106     -2.324483      9.049610
  H      -0.233403     -1.346583      9.357337
  H      -0.483357     -2.564656      7.192199
  H      -1.708961     -3.026881      8.367420
  H      -0.369715     -6.491404      8.982873
  H      -1.596421     -5.314445      9.507789
  H       0.097477     -5.111877      9.995173
  H       1.516264     -5.743907      7.421137
  H       1.847458     -4.317555      8.424710
  H       1.487014     -4.120906      6.691528
  H      -0.426139     -6.020579      6.320277
  H      -0.840479     -4.379344      5.850162
  H      -3.298264     -4.542263      8.321005
  H      -3.207444     -3.497070      6.887584
  H      -4.465332     -4.766340      6.991485
  H      -3.823330     -7.190699      7.015272
  H      -2.120315     -7.689526      6.859779
  H      -2.656973     -6.844578      8.318134
  N      -4.754037     -2.761177      5.099232
  H      -5.126467     -2.953598      6.032081
  H      -5.460903     -2.193726      4.623253
  H      -3.951018     -2.139446      5.237739
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658563-JlIq/orca E -5661.997415268574
  N      -3.341183     -3.637948      2.404967
  C      -3.432870     -4.415698      1.170111
  C      -2.913016     -5.819943      1.448165
  N      -3.668710     -6.381416      2.595578
  C      -4.939167     -6.978027      2.125450
  C      -5.941635     -6.996843      3.256236
  N      -6.015957     -5.674212      3.893691
  Mo     -4.213954     -4.706658      3.927425
  N      -2.870981     -5.619401      5.103297
  C      -2.014947     -6.574827      4.370466
  C      -2.856563     -7.349485      3.376392
  H      -1.519304     -7.309099      5.028098
  H      -1.197639     -6.047946      3.836828
  H      -3.550179     -8.001643      3.925934
  H      -2.244615     -7.978269      2.702722
  H      -6.908115     -7.310197      2.821577
  H      -5.672721     -7.790894      3.983630
  H      -5.320299     -6.335710      1.319342
  H      -4.765125     -7.991521      1.713106
  H      -2.849446     -4.009281      0.332364
  H      -4.475586     -4.471199      0.798426
  H      -1.854697     -5.750815      1.735392
  H      -2.999665     -6.493830      0.574026
  C       1.302273      0.449202      1.766937
  C       0.219320     -0.585315      2.084182
  C      -0.666032     -1.028996      0.897991
  C      -1.467904      0.167551      0.354770
  C       0.230965     -1.536851     -0.249910
  C      -1.590892     -2.245153      1.232001
  C      -2.572737     -2.344325      2.434938
  C      -1.773613     -2.353648      3.756287
  C      -3.568172     -1.168411      2.400137
  C      -7.234826     -2.393717      0.940059
  C      -7.233343     -3.591989      1.888819
  C      -8.595910     -4.002129      2.487520
  C      -9.245187     -2.823133      3.238168
  C      -9.560638     -4.403453      1.354202
  C      -8.466618     -5.264568      3.391358
  C      -7.364960     -5.446437      4.484019
  C      -7.786029     -6.667456      5.340318
  C      -7.350279     -4.258929      5.440762
  C       0.119777     -2.373859      9.255694
  C      -0.644270     -3.098385      8.145172
  C      -0.277390     -4.586629      7.909322
  C      -0.559083     -5.420100      9.167515
  C       1.228776     -4.686074      7.597639
  C      -0.998467     -5.131436      6.638799
  C      -2.504946     -5.534638      6.554821
  C      -3.423370     -4.519746      7.227465
  C      -2.781410     -6.898606      7.225735
  H       0.877431      1.367709      1.336513
  H       1.833896      0.734117      2.686557
  H       2.052315      0.064519      1.061723
  H       0.696089     -1.479187      2.519413
  H      -0.429197     -0.169369      2.869206
  H      -2.186514     -0.162345     -0.410741
  H      -2.028746      0.689260      1.141152
  H      -0.797726      0.900877     -0.116818
  H       0.898117     -2.342551      0.094027
  H       0.851835     -0.729580     -0.662491
  H      -0.384002     -1.935242     -1.071417
  H      -2.184510     -2.365262      0.313213
  H      -0.937139     -3.133280      1.296690
  H      -1.497352     -1.347880      4.099242
  H      -0.854141     -2.944626      3.638817
  H      -2.346405     -2.857028      4.545643
  H      -4.376634     -1.326292      3.121949
  H      -3.088001     -0.206595      2.631952
  H      -4.033614     -1.090827      1.406699
  H      -6.212167     -2.198805      0.584416
  H      -7.866035     -2.559423      0.054812
  H      -7.587403     -1.476496      1.434766
  H      -6.528151     -3.395762      2.712034
  H      -6.813516     -4.467359      1.366221
  H      -9.549111     -2.034493      2.534518
  H     -10.149685     -3.158288      3.768572
  H      -8.573969     -2.365345      3.975922
  H     -10.513317     -4.767611      1.769333
  H      -9.130104     -5.208654      0.738998
  H      -9.789405     -3.553096      0.695749
  H      -8.382521     -6.129702      2.712332
  H      -9.443311     -5.390910      3.891694
  H      -6.992143     -6.900596      6.065955
  H      -7.970348     -7.563703      4.732786
  H      -8.710753     -6.447343      5.894432
  H      -8.348450     -4.116550      5.878846
  H      -6.639405     -4.447613      6.259270
  H      -7.076710     -3.332229      4.932613
  H      -0.011850     -2.865253     10.230871
  H       1.198286     -2.316123      9.052619
  H      -0.248483     -1.342505      9.358767
  H      -0.491824     -2.560527      7.192806
  H      -1.717781     -3.026645      8.366144
  H      -0.368621     -6.487422      8.982326
  H      -1.599157     -5.314241      9.506662
  H       0.093758     -5.106881      9.995464
  H       1.516586     -5.733661      7.422213
  H       1.842510     -4.306859      8.426908
  H       1.483071     -4.110313      6.693517
  H      -0.424186     -6.015924      6.319860
  H      -0.842984     -4.375793      5.849964
  H      -3.301562     -4.546352      8.318851
  H      -3.213581     -3.500569      6.885516
  H      -4.467501     -4.773799      6.988941
  H      -3.819406     -7.195604      7.011384
  H      -2.115331     -7.690471      6.855727
  H      -2.654169     -6.848291      8.314888
  N      -4.751475     -2.761846      5.097931
  H      -5.123163     -2.953983      6.031117
  H      -5.458552     -2.194306      4.622378
  H      -3.948108     -2.140430      5.235649
