92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.010480303486
  N      -3.305056     -3.612263      2.253863
  C      -2.886477     -4.555800      1.229242
  C      -2.604955     -5.975486      1.795654
  N      -3.628922     -6.355175      2.776676
  C      -4.875708     -6.797346      2.131206
  C      -6.089324     -6.511155      3.031493
  N      -5.969033     -5.169224      3.585895
  Mo     -4.097655     -4.549419      3.874003
  N      -3.151985     -5.488029      5.442202
  C      -2.398746     -6.611457      4.947057
  C      -3.139181     -7.314394      3.777023
  H      -2.213179     -7.377303      5.726110
  H      -1.385054     -6.306837      4.587612
  H      -4.009835     -7.821085      4.204147
  H      -2.481572     -8.071523      3.332317
  H      -6.997944     -6.627042      2.425199
  H      -6.140298     -7.268459      3.839569
  H      -4.994403     -6.195029      1.229656
  H      -4.839295     -7.858565      1.859320
  H      -1.997757     -4.217809      0.687656
  H      -3.699561     -4.623421      0.493700
  H      -1.639521     -5.963543      2.315861
  H      -2.544029     -6.702106      0.975484
  C      -0.343870     -3.593797      3.824009
  N      -1.715624     -3.140572      3.980322
  C      -2.398050     -2.609472      2.734634
  C      -1.449042     -1.940199      1.721283
  C      -2.177426     -1.293878      0.564679
  C      -3.305584     -0.504661      0.762756
  C      -3.918819      0.129332     -0.306128
  C      -3.408390     -0.009367     -1.586601
  C      -2.287484     -0.794614     -1.795008
  C      -1.679999     -1.433126     -0.726573
  C      -6.642606     -6.196126      6.672361
  N      -6.233078     -5.009270      5.942800
  C      -6.892562     -4.771485      4.618737
  C      -8.324570     -5.309799      4.466801
  C      -9.371824     -4.665775      5.351387
  C     -10.679609     -5.138649      5.251823
  C     -11.695102     -4.592738      6.014921
  C     -11.419797     -3.559868      6.897448
  C     -10.125280     -3.084475      7.007912
  C      -9.105913     -3.631807      6.239520
  C      -3.904956     -4.589882      8.497890
  N      -3.631715     -3.965804      7.217760
  C      -2.562072     -4.542832      6.388848
  C      -1.337158     -5.015356      7.178364
  C      -0.665953     -3.916757      7.974318
  C      -0.009224     -4.245240      9.158014
  C       0.670590     -3.288750      9.892061
  C       0.702818     -1.975405      9.453259
  C       0.048958     -1.632498      8.282069
  C      -0.627979     -2.593971      7.544309
  H      -0.195774     -4.298194      2.991457
  H      -0.035117     -4.089822      4.748755
  H       0.325493     -2.744326      3.674473
  H      -2.325291     -3.975480      3.981945
  H      -3.022451     -1.794535      3.123533
  H      -0.710472     -2.649818      1.339577
  H      -0.900344     -1.171168      2.280358
  H      -3.707727     -0.382456      1.768181
  H      -4.789227      0.740259     -0.124622
  H      -3.880846      0.498412     -2.411500
  H      -1.876576     -0.906432     -2.785305
  H      -0.798232     -2.035316     -0.888799
  H      -6.029345     -6.266128      7.573835
  H      -7.683932     -6.114661      6.986865
  H      -6.521193     -7.134006      6.108695
  H      -5.298058     -5.178757      5.548977
  H      -6.965780     -3.671519      4.539253
  H      -8.601596     -5.133241      3.421717
  H      -8.336050     -6.391691      4.628148
  H     -10.890395     -5.941356      4.561807
  H     -12.699455     -4.972435      5.918727
  H     -12.204805     -3.127033      7.495551
  H      -9.887616     -2.282071      7.689937
  H      -8.090075     -3.249104      6.349053
  H      -3.135950     -4.336486      9.231810
  H      -3.974210     -5.690078      8.446324
  H      -4.859095     -4.204185      8.864044
  H      -4.405375     -4.223821      6.630716
  H      -2.254018     -3.706345      5.794827
  H      -0.601233     -5.418894      6.466556
  H      -1.592267     -5.842928      7.854012
  H      -0.032213     -5.271073      9.495872
  H       1.176794     -3.573478     10.800381
  H       1.233351     -1.223398     10.014013
  H       0.061489     -0.615139      7.922150
  H      -1.133329     -2.298784      6.621575
  N      -4.802249     -3.079205      5.244739
  H      -4.316242     -2.211822      5.497961
  H      -5.685800     -3.117065      5.764912
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.047072755629
  N      -3.334048     -3.575982      2.179640
  C      -2.864556     -4.542983      1.189793
  C      -2.540056     -5.927761      1.806658
  N      -3.572020     -6.312765      2.790715
  C      -4.802308     -6.818140      2.141622
  C      -6.035268     -6.547133      3.020166
  N      -5.971546     -5.180109      3.533200
  Mo     -4.121532     -4.484523      3.822401
  N      -3.170195     -5.364027      5.454240
  C      -2.376006     -6.483785      4.984501
  C      -3.068703     -7.226899      3.825808
  H      -2.196946     -7.240043      5.774751
  H      -1.361416     -6.161340      4.652132
  H      -3.935874     -7.747476      4.250073
  H      -2.381690     -7.978764      3.409454
  H      -6.934247     -6.715550      2.406886
  H      -6.067963     -7.282078      3.850026
  H      -4.929214     -6.248849      1.215601
  H      -4.724571     -7.888736      1.903465
  H      -1.978297     -4.191076      0.646597
  H      -3.664178     -4.668573      0.442704
  H      -1.582158     -5.866559      2.340828
  H      -2.441419     -6.682055      1.009811
  C      -0.382525     -3.386135      3.782843
  N      -1.777160     -2.977636      3.904427
  C      -2.467205     -2.520384      2.631922
  C      -1.529182     -1.860085      1.606212
  C      -2.259334     -1.285310      0.412483
  C      -3.420845     -0.523127      0.558294
  C      -4.039239      0.046067     -0.550308
  C      -3.502022     -0.130661     -1.821605
  C      -2.347761     -0.889247     -1.979040
  C      -1.735020     -1.462820     -0.869530
  C      -6.681821     -6.165607      6.654560
  N      -6.295269     -4.978369      5.900667
  C      -6.933540     -4.787398      4.555090
  C      -8.339884     -5.369069      4.422581
  C      -9.348892     -4.705732      5.333140
  C     -10.674297     -5.152847      5.295528
  C     -11.646504     -4.571746      6.098964
  C     -11.307292     -3.531727      6.961182
  C      -9.992249     -3.085372      7.012742
  C      -9.016351     -3.666389      6.203961
  C      -3.916738     -4.580434      8.605314
  N      -3.604587     -3.887053      7.365336
  C      -2.567468     -4.460288      6.472930
  C      -1.380608     -5.046450      7.242167
  C      -0.662366     -4.039566      8.115723
  C      -0.039078     -4.478702      9.287856
  C       0.682800     -3.604579     10.092460
  C       0.791839     -2.264016      9.737393
  C       0.171674     -1.812063      8.577879
  C      -0.547050     -2.690998      7.770585
  H      -0.190272     -4.118213      2.979227
  H      -0.065472     -3.833327      4.732224
  H       0.253594     -2.512634      3.607887
  H      -2.348111     -3.837799      3.932605
  H      -3.128023     -1.714137      2.984161
  H      -0.759574     -2.560424      1.261471
  H      -1.012430     -1.050159      2.141992
  H      -3.845479     -0.370974      1.551165
  H      -4.937719      0.637885     -0.409140
  H      -3.980244      0.327151     -2.680603
  H      -1.915148     -1.030859     -2.963689
  H      -0.826676     -2.045741     -0.993409
  H      -6.084659     -6.194993      7.572566
  H      -7.735065     -6.108652      6.947092
  H      -6.520854     -7.117399      6.118453
  H      -5.343055     -5.122032      5.527067
  H      -7.046460     -3.694459      4.449684
  H      -8.634838     -5.219020      3.374912
  H      -8.343749     -6.451185      4.605628
  H     -10.935867     -5.962496      4.620542
  H     -12.669271     -4.930160      6.050953
  H     -12.060603     -3.072559      7.591849
  H      -9.706540     -2.280404      7.682676
  H      -7.979377     -3.313986      6.274022
  H      -3.132280     -4.431045      9.357379
  H      -4.067654     -5.671155      8.485991
  H      -4.852333     -4.144340      8.987395
  H      -4.410348     -4.046263      6.778939
  H      -2.205586     -3.596002      5.934271
  H      -0.656467     -5.443192      6.512805
  H      -1.689806     -5.902297      7.860194
  H      -0.121967     -5.526801      9.562224
  H       1.162364     -3.974492     10.992515
  H       1.356431     -1.574568     10.355568
  H       0.244400     -0.769872      8.283371
  H      -1.022720     -2.312355      6.863318
  N      -4.861286     -2.957109      5.079617
  H      -4.386033     -2.073105      5.279801
  H      -5.744656     -2.970770      5.589875
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.067195707253
  N      -3.340748     -3.543281      2.154098
  C      -2.864921     -4.529890      1.173873
  C      -2.521165     -5.895770      1.810298
  N      -3.551498     -6.276494      2.812573
  C      -4.788993     -6.802429      2.178193
  C      -6.012076     -6.530594      3.063493
  N      -5.962272     -5.150371      3.552686
  Mo     -4.112967     -4.427714      3.819776
  N      -3.150354     -5.282860      5.454746
  C      -2.346998     -6.418557      5.003195
  C      -3.037945     -7.176923      3.866676
  H      -2.172365     -7.165757      5.802815
  H      -1.333845     -6.103048      4.670738
  H      -3.907307     -7.693021      4.298667
  H      -2.351754     -7.937627      3.456423
  H      -6.915829     -6.718870      2.458329
  H      -6.031614     -7.254308      3.903667
  H      -4.926151     -6.250632      1.239083
  H      -4.700531     -7.878676      1.955702
  H      -1.984387     -4.177567      0.616384
  H      -3.666928     -4.681309      0.430173
  H      -1.560469     -5.818894      2.340564
  H      -2.419490     -6.667784      1.025690
  C      -0.357627     -3.264884      3.735677
  N      -1.763263     -2.873454      3.854735
  C      -2.479064     -2.458077      2.575198
  C      -1.557146     -1.817670      1.527871
  C      -2.294718     -1.283663      0.319779
  C      -3.466685     -0.524312      0.443478
  C      -4.095623      0.004933     -0.684203
  C      -3.560499     -0.209353     -1.956210
  C      -2.395979     -0.965180     -2.092837
  C      -1.772589     -1.498017     -0.962685
  C      -6.698429     -6.129999      6.705410
  N      -6.318386     -4.940137      5.942404
  C      -6.943430     -4.762492      4.577833
  C      -8.335959     -5.368036      4.432517
  C      -9.374830     -4.726994      5.334124
  C     -10.697152     -5.194178      5.265792
  C     -11.699586     -4.637396      6.058103
  C     -11.395450     -3.600671      6.943903
  C     -10.084274     -3.134775      7.029981
  C      -9.078486     -3.690480      6.232296
  C      -3.917412     -4.567909      8.594925
  N      -3.562497     -3.816039      7.392679
  C      -2.529627     -4.404957      6.499286
  C      -1.385097     -5.063541      7.274682
  C      -0.635394     -4.117958      8.190336
  C      -0.057783     -4.619573      9.365962
  C       0.691713     -3.801011     10.211465
  C       0.875272     -2.453845      9.894851
  C       0.300979     -1.940041      8.731379
  C      -0.445171     -2.763555      7.884749
  H      -0.149224     -4.015988      2.949122
  H      -0.027392     -3.681579      4.697354
  H       0.259397     -2.379910      3.534870
  H      -2.306713     -3.746409      3.909866
  H      -3.151516     -1.653451      2.915944
  H      -0.780294     -2.520921      1.196255
  H      -1.042089     -0.987692      2.038336
  H      -3.892285     -0.343156      1.431774
  H      -5.004067      0.595476     -0.560739
  H      -4.048504      0.216344     -2.833337
  H      -1.964541     -1.137146     -3.079588
  H      -0.856048     -2.081343     -1.072146
  H      -6.111734     -6.142711      7.633632
  H      -7.758822     -6.081551      6.985432
  H      -6.521364     -7.090511      6.184080
  H      -5.353601     -5.078376      5.585976
  H      -7.074106     -3.674915      4.459210
  H      -8.621453     -5.223647      3.378044
  H      -8.329362     -6.453826      4.612978
  H     -10.935649     -6.003015      4.572131
  H     -12.720728     -5.013156      5.983449
  H     -12.174333     -3.161014      7.567514
  H      -9.827176     -2.332958      7.723265
  H      -8.050526     -3.328714      6.340053
  H      -3.132371     -4.497154      9.361974
  H      -4.123469     -5.645350      8.421799
  H      -4.837797     -4.106908      8.989107
  H      -4.387566     -3.881664      6.790288
  H      -2.116325     -3.533180      5.983828
  H      -0.664469     -5.475518      6.550192
  H      -1.748454     -5.919963      7.863877
  H      -0.199157     -5.673808      9.613434
  H       1.134557     -4.219054     11.116244
  H       1.461941     -1.807106     10.547845
  H       0.432302     -0.889626      8.468446
  H      -0.883871     -2.338766      6.980387
  N      -4.815805     -2.855084      4.997926
  H      -4.320023     -1.974120      5.147349
  H      -5.688582     -2.829783      5.517938
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.080912589639
  N      -3.348494     -3.517660      2.142927
  C      -2.866525     -4.516243      1.170982
  C      -2.504102     -5.866654      1.819978
  N      -3.530592     -6.247930      2.833516
  C      -4.772537     -6.788578      2.211728
  C      -5.987087     -6.519651      3.104284
  N      -5.951413     -5.130184      3.574795
  Mo     -4.106669     -4.384013      3.825180
  N      -3.130743     -5.217946      5.448366
  C      -2.318852     -6.364496      5.012546
  C      -3.009075     -7.139489      3.897576
  H      -2.143837     -7.098286      5.822909
  H      -1.308704     -6.051409      4.676135
  H      -3.878712     -7.653707      4.333155
  H      -2.325564     -7.904949      3.488641
  H      -6.893629     -6.723964      2.506651
  H      -5.995618     -7.235443      3.951218
  H      -4.917698     -6.250534      1.264587
  H      -4.673053     -7.866956      1.998747
  H      -1.993318     -4.160313      0.602632
  H      -3.668986     -4.687722      0.431143
  H      -1.542907     -5.777708      2.348568
  H      -2.398771     -6.650877      1.046512
  C      -0.334542     -3.145307      3.697357
  N      -1.750117     -2.777648      3.816950
  C      -2.493729     -2.404223      2.533961
  C      -1.588179     -1.782645      1.466228
  C      -2.333467     -1.288517      0.247133
  C      -3.513151     -0.535309      0.352456
  C      -4.153160     -0.046307     -0.788280
  C      -3.623425     -0.295663     -2.057998
  C      -2.451407     -1.045599     -2.177194
  C      -1.816814     -1.537218     -1.032874
  C      -6.733181     -6.106789      6.732851
  N      -6.339245     -4.915027      5.975994
  C      -6.943618     -4.744487      4.598416
  C      -8.326681     -5.362258      4.437709
  C      -9.381343     -4.735432      5.330972
  C     -10.703410     -5.202625      5.238947
  C     -11.719541     -4.657170      6.024358
  C     -11.429763     -3.631228      6.929392
  C     -10.118299     -3.166776      7.040904
  C      -9.099762     -3.711100      6.249869
  C      -3.897555     -4.592614      8.573838
  N      -3.522469     -3.777101      7.414858
  C      -2.499242     -4.361819      6.513458
  C      -1.386850     -5.068529      7.292168
  C      -0.624028     -4.173514      8.246967
  C      -0.088701     -4.726044      9.421138
  C       0.670815     -3.956201     10.305059
  C       0.907689     -2.606880     10.029786
  C       0.375869     -2.042203      8.867623
  C      -0.380490     -2.817097      7.983721
  H      -0.110309     -3.910051      2.926901
  H       0.007914     -3.532577      4.667918
  H       0.261046     -2.250027      3.473255
  H      -2.260412     -3.666710      3.898252
  H      -3.178219     -1.605713      2.865541
  H      -0.805181     -2.486348      1.146819
  H      -1.075116     -0.934874      1.950693
  H      -3.937860     -0.327549      1.336096
  H      -5.068375      0.539516     -0.680285
  H      -4.121017      0.096590     -2.947114
  H      -2.024519     -1.245833     -3.162309
  H      -0.895432     -2.118086     -1.130331
  H      -6.167976     -6.116722      7.674624
  H      -7.800667     -6.057551      6.989268
  H      -6.545907     -7.071011      6.220285
  H      -5.365473     -5.054504      5.651226
  H      -7.081146     -3.659425      4.470751
  H      -8.607053     -5.217905      3.380654
  H      -8.315743     -6.449742      4.614108
  H     -10.933817     -6.003466      4.530639
  H     -12.740508     -5.033457      5.929848
  H     -12.220048     -3.201280      7.548134
  H      -9.874027     -2.375063      7.752438
  H      -8.072853     -3.357605      6.383714
  H      -3.109289     -4.586595      9.341633
  H      -4.133908     -5.652613      8.342240
  H      -4.806567     -4.134412      8.996030
  H      -4.354176     -3.757135      6.812643
  H      -2.052799     -3.485586      6.019875
  H      -0.664745     -5.485300      6.573205
  H      -1.788889     -5.926196      7.853553
  H      -0.272178     -5.781858      9.639390
  H       1.078996     -4.413099     11.209232
  H       1.501589     -1.998607     10.714930
  H       0.549279     -0.988320      8.639388
  H      -0.786709     -2.353066      7.083957
  N      -4.777998     -2.779426      4.928847
  H      -4.264108     -1.903177      5.035216
  H      -5.647140     -2.720062      5.455622
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.091167216852
  N      -3.351705     -3.498279      2.149146
  C      -2.873710     -4.501559      1.178249
  C      -2.497816     -5.843975      1.829100
  N      -3.516113     -6.227165      2.852070
  C      -4.765360     -6.770041      2.244301
  C      -5.967760     -6.503702      3.150524
  N      -5.936912     -5.110157      3.612286
  Mo     -4.094209     -4.353069      3.843853
  N      -3.099851     -5.178010      5.441029
  C      -2.288981     -6.334342      5.010990
  C      -2.987800     -7.118419      3.914361
  H      -2.110517     -7.056557      5.829369
  H      -1.282368     -6.024836      4.664384
  H      -3.856512     -7.630126      4.354561
  H      -2.312575     -7.888010      3.498563
  H      -6.879738     -6.714429      2.562727
  H      -5.966370     -7.217557      3.998959
  H      -4.919411     -6.237788      1.295079
  H      -4.662238     -7.848720      2.031934
  H      -2.008943     -4.142598      0.598669
  H      -3.680311     -4.682165      0.444965
  H      -1.534155     -5.750971      2.352848
  H      -2.395331     -6.634328      1.061154
  C      -0.301918     -3.049429      3.657177
  N      -1.724574     -2.705351      3.788598
  C      -2.499330     -2.365410      2.510873
  C      -1.611700     -1.761518      1.421505
  C      -2.369547     -1.297654      0.199099
  C      -3.551675     -0.547382      0.298598
  C      -4.207270     -0.090084     -0.846002
  C      -3.692308     -0.369554     -2.115639
  C      -2.518026     -1.116896     -2.229475
  C      -1.867718     -1.575826     -1.080609
  C      -6.759749     -6.098331      6.764767
  N      -6.346660     -4.903115      6.020508
  C      -6.931670     -4.726510      4.635098
  C      -8.311637     -5.345252      4.450460
  C      -9.391159     -4.731673      5.323188
  C     -10.709357     -5.199394      5.190733
  C     -11.747801     -4.665964      5.954760
  C     -11.485332     -3.650526      6.879802
  C     -10.177875     -3.185924      7.031822
  C      -9.137694     -3.718684      6.262063
  C      -3.886489     -4.617101      8.543601
  N      -3.474463     -3.759649      7.426561
  C      -2.458338     -4.340005      6.521230
  C      -1.368853     -5.077311      7.304535
  C      -0.603877     -4.214945      8.286887
  C      -0.102266     -4.798617      9.460713
  C       0.656941     -4.060859     10.371768
  C       0.927739     -2.712505     10.125112
  C       0.429810     -2.116684      8.963254
  C      -0.326493     -2.859559      8.053049
  H      -0.070394     -3.822214      2.896879
  H       0.056448     -3.414004      4.630762
  H       0.274739     -2.146711      3.412401
  H      -2.202741     -3.609838      3.895035
  H      -3.190512     -1.572775      2.840861
  H      -0.827871     -2.467092      1.107558
  H      -1.094981     -0.901730      1.881013
  H      -3.967768     -0.317293      1.281096
  H      -5.124959      0.493339     -0.743750
  H      -4.202869     -0.004200     -3.009077
  H      -2.103116     -1.341484     -3.214706
  H      -0.945649     -2.156762     -1.175112
  H      -6.215099     -6.113629      7.718693
  H      -7.832103     -6.046178      6.999449
  H      -6.566467     -7.062349      6.254232
  H      -5.365026     -5.047974      5.729616
  H      -7.067270     -3.641245      4.504634
  H      -8.579645     -5.196114      3.390714
  H      -8.299726     -6.434271      4.617993
  H     -10.921098     -5.992012      4.466907
  H     -12.765107     -5.043387      5.828164
  H     -12.293784     -3.230419      7.481945
  H      -9.956437     -2.403134      7.760893
  H      -8.114562     -3.370904      6.430146
  H      -3.104081     -4.670180      9.314943
  H      -4.154532     -5.656322      8.260262
  H      -4.784338     -4.155358      8.983810
  H      -4.300648     -3.658919      6.824826
  H      -1.986641     -3.465015      6.044068
  H      -0.642259     -5.496549      6.592774
  H      -1.796447     -5.934756      7.845909
  H      -0.313020     -5.853562      9.659040
  H       1.037344     -4.541313     11.276129
  H       1.520526     -2.129604     10.833190
  H       0.630034     -1.062303      8.759655
  H      -0.707734     -2.370721      7.155520
  N      -4.727042     -2.722281      4.893104
  H      -4.194133     -1.853810      4.964090
  H      -5.589078     -2.631303      5.428610
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.099371675184
  N      -3.351344     -3.488010      2.172370
  C      -2.881132     -4.488364      1.195641
  C      -2.497769     -5.829605      1.839286
  N      -3.508833     -6.218315      2.866072
  C      -4.765276     -6.753753      2.266905
  C      -5.956589     -6.492556      3.186996
  N      -5.925744     -5.099392      3.650908
  Mo     -4.084449     -4.340409      3.871691
  N      -3.069965     -5.168066      5.434208
  C      -2.263877     -6.330815      5.003429
  C      -2.975954     -7.116880      3.919419
  H      -2.079374     -7.043993      5.827099
  H      -1.261271     -6.023100      4.644362
  H      -3.842991     -7.627502      4.363566
  H      -2.310594     -7.888589      3.491576
  H      -6.873681     -6.702072      2.606573
  H      -5.948623     -7.210851      4.031525
  H      -4.925951     -6.218940      1.320351
  H      -4.663319     -7.831273      2.046586
  H      -2.023038     -4.125807      0.608692
  H      -3.691933     -4.668764      0.466813
  H      -1.531901     -5.738064      2.359391
  H      -2.399110     -6.620146      1.070945
  C      -0.268886     -2.978532      3.633622
  N      -1.697435     -2.659264      3.780000
  C      -2.500245     -2.342839      2.511605
  C      -1.627664     -1.752099      1.404657
  C      -2.396690     -1.307770      0.182299
  C      -3.578398     -0.557628      0.282039
  C      -4.248200     -0.121914     -0.862119
  C      -3.748992     -0.424394     -2.132411
  C      -2.575234     -1.171981     -2.246600
  C      -1.910549     -1.608402     -1.097838
  C      -6.808265     -6.115829      6.783294
  N      -6.363210     -4.916093      6.062252
  C      -6.921168     -4.719087      4.671412
  C      -8.302163     -5.326401      4.454494
  C      -9.401049     -4.721620      5.307164
  C     -10.718140     -5.175654      5.129596
  C     -11.772964     -4.647351      5.873540
  C     -11.528755     -3.650412      6.823255
  C     -10.222531     -3.199938      7.019592
  C      -9.166425     -3.728237      6.269941
  C      -3.868190     -4.640311      8.521897
  N      -3.429397     -3.764330      7.430871
  C      -2.422253     -4.339683      6.521959
  C      -1.339789     -5.086767      7.306887
  C      -0.579949     -4.234833      8.301856
  C      -0.094129     -4.828495      9.476777
  C       0.658907     -4.100943     10.400496
  C       0.939190     -2.752840     10.165864
  C       0.457030     -2.147014      9.002789
  C      -0.293354     -2.879670      8.080551
  H      -0.032447     -3.754050      2.877954
  H       0.105051     -3.327755      4.606992
  H       0.291076     -2.069092      3.374832
  H      -2.143487     -3.578249      3.906937
  H      -3.195742     -1.555841      2.844265
  H      -0.845112     -2.459860      1.092851
  H      -1.105617     -0.885488      1.844977
  H      -3.984248     -0.311069      1.264915
  H      -5.166039      0.461176     -0.760745
  H      -4.271364     -0.077997     -3.026340
  H      -2.173159     -1.415298     -3.232523
  H      -0.989995     -2.191462     -1.193370
  H      -6.290044     -6.146679      7.751450
  H      -7.885643     -6.055305      6.990715
  H      -6.612058     -7.076597      6.268350
  H      -5.372481     -5.069009      5.811245
  H      -7.046710     -3.631303      4.547314
  H      -8.553608     -5.162850      3.392925
  H      -8.296563     -6.417752      4.605662
  H     -10.917349     -5.953348      4.386383
  H     -12.789032     -5.014154      5.712069
  H     -12.350734     -3.234610      7.409459
  H     -10.016767     -2.432119      7.768732
  H      -8.144351     -3.396898      6.471889
  H      -3.090214     -4.729391      9.293911
  H      -4.157848     -5.664620      8.208642
  H      -4.756519     -4.174725      8.975178
  H      -4.247885     -3.600652      6.833488
  H      -1.939671     -3.467623      6.049897
  H      -0.608173     -5.504229      6.599367
  H      -1.774778     -5.945711      7.839395
  H      -0.313204     -5.883048      9.667477
  H       1.025904     -4.588580     11.306359
  H       1.526048     -2.178064     10.885134
  H       0.664589     -1.092077      8.810614
  H      -0.664649     -2.382444      7.183361
  N      -4.679399     -2.686267      4.884396
  H      -4.128045     -1.827451      4.929963
  H      -5.534145     -2.566800      5.427165
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.106129031808
  N      -3.348144     -3.481173      2.200981
  C      -2.886792     -4.475438      1.216098
  C      -2.496561     -5.817056      1.850947
  N      -3.499956     -6.212280      2.879877
  C      -4.762338     -6.739612      2.287996
  C      -5.943917     -6.485623      3.221517
  N      -5.912738     -5.094325      3.690816
  Mo     -4.073959     -4.334036      3.902620
  N      -3.035140     -5.166472      5.429034
  C      -2.234049     -6.331946      4.996633
  C      -2.960811     -7.118125      3.922606
  H      -2.041365     -7.036664      5.824952
  H      -1.236121     -6.023971      4.624520
  H      -3.824302     -7.628893      4.372787
  H      -2.304211     -7.890190      3.482106
  H      -6.865786     -6.693419      2.648184
  H      -5.928680     -7.209672      4.060965
  H      -4.930282     -6.199825      1.345822
  H      -4.662610     -7.815483      2.057770
  H      -2.034861     -4.109382      0.622997
  H      -3.701991     -4.653436      0.491335
  H      -1.528391     -5.725745      2.366917
  H      -2.400551     -6.605874      1.080484
  C      -0.237755     -2.912760      3.612908
  N      -1.671581     -2.621848      3.776058
  C      -2.500438     -2.326183      2.519003
  C      -1.643177     -1.745882      1.394976
  C      -2.425922     -1.319330      0.174974
  C      -3.607797     -0.570737      0.278901
  C      -4.294422     -0.155172     -0.862424
  C      -3.812614     -0.477851     -2.134112
  C      -2.638772     -1.224221     -2.252362
  C      -1.957025     -1.639785     -1.106348
  C      -6.846633     -6.141347      6.802668
  N      -6.374476     -4.938233      6.102745
  C      -6.907502     -4.716649      4.709347
  C      -8.292480     -5.306768      4.460696
  C      -9.410201     -4.703983      5.289175
  C     -10.725194     -5.143029      5.066457
  C     -11.796224     -4.614189      5.785723
  C     -11.571371     -3.631030      6.754231
  C     -10.267955     -3.194711      6.994007
  C      -9.195751     -3.724376      6.269400
  C      -3.862162     -4.673196      8.490555
  N      -3.388924     -3.777726      7.432781
  C      -2.387149     -4.344349      6.522504
  C      -1.306720     -5.097648      7.305589
  C      -0.554456     -4.251329      8.310967
  C      -0.077829     -4.851111      9.486060
  C       0.667471     -4.128322     10.419397
  C       0.948826     -2.779205     10.194238
  C       0.475754     -2.167351      9.030861
  C      -0.267219     -2.895084      8.099458
  H       0.003221     -3.689026      2.859721
  H       0.152679     -3.248676      4.584611
  H       0.304697     -1.996279      3.342260
  H      -2.084715     -3.553660      3.922805
  H      -3.199511     -1.544209      2.854568
  H      -0.861787     -2.454914      1.084076
  H      -1.116926     -0.873287      1.817690
  H      -4.001265     -0.310339      1.263271
  H      -5.212659      0.426370     -0.758535
  H      -4.348791     -0.149094     -3.026183
  H      -2.250883     -1.483908     -3.239486
  H      -1.037640     -2.223685     -1.205351
  H      -6.350853     -6.185354      7.782336
  H      -7.927433     -6.074440      6.987182
  H      -6.646595     -7.098365      6.282927
  H      -5.376655     -5.097557      5.890795
  H      -7.020262     -3.625851      4.594515
  H      -8.524020     -5.130024      3.396898
  H      -8.296037     -6.399904      4.597161
  H     -10.910342     -5.909263      4.308262
  H     -12.810039     -4.969596      5.590118
  H     -12.406609     -3.214803      7.320483
  H     -10.078395     -2.437173      7.757405
  H      -8.176515     -3.406918      6.502124
  H      -3.094945     -4.802715      9.267521
  H      -4.171693     -5.679891      8.140952
  H      -4.742695     -4.204592      8.953494
  H      -4.191670     -3.552216      6.835859
  H      -1.899616     -3.473868      6.054471
  H      -0.570400     -5.509011      6.598809
  H      -1.742681     -5.961290      7.829570
  H      -0.298558     -5.906196      9.670320
  H       1.026495     -4.620101     11.325867
  H       1.528632     -2.208195     10.921748
  H       0.683833     -1.111224      8.847444
  H      -0.633701     -2.392827      7.202998
  N      -4.638462     -2.657167      4.891408
  H      -4.073518     -1.806337      4.918556
  H      -5.486457     -2.515261      5.440366
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.111819459255
  N      -3.342650     -3.477941      2.231219
  C      -2.889949     -4.464280      1.236527
  C      -2.494639     -5.807323      1.861734
  N      -3.492067     -6.209324      2.890725
  C      -4.758652     -6.728771      2.303255
  C      -5.932671     -6.483731      3.247897
  N      -5.901204     -5.095368      3.724741
  Mo     -4.065959     -4.333636      3.932104
  N      -2.999888     -5.172118      5.423737
  C      -2.204652     -6.338839      4.988253
  C      -2.946784     -7.122615      3.922459
  H      -2.003461     -7.037319      5.819080
  H      -1.211502     -6.030652      4.603176
  H      -3.806156     -7.633600      4.379808
  H      -2.298064     -7.894180      3.469534
  H      -6.858284     -6.689691      2.680084
  H      -5.910748     -7.214098      4.081728
  H      -4.932984     -6.182146      1.366414
  H      -4.661462     -7.802674      2.062081
  H      -2.042543     -4.095367      0.639418
  H      -3.708794     -4.637995      0.514501
  H      -1.524830     -5.715386      2.374579
  H      -2.399381     -6.593107      1.087984
  C      -0.210321     -2.851437      3.597776
  N      -1.649264     -2.592558      3.776624
  C      -2.500338     -2.314690      2.530911
  C      -1.656962     -1.741765      1.392012
  C      -2.453277     -1.331006      0.175222
  C      -3.636264     -0.585204      0.284279
  C      -4.339432     -0.188191     -0.853573
  C      -3.873527     -0.528026     -2.126577
  C      -2.698628     -1.271777     -2.249773
  C      -2.000072     -1.668298     -1.107265
  C      -6.894445     -6.172833      6.812082
  N      -6.391608     -4.968614      6.134893
  C      -6.896682     -4.719841      4.740453
  C      -8.285977     -5.289581      4.461456
  C      -9.416095     -4.684759      5.270071
  C     -10.730379     -5.104345      5.009066
  C     -11.811590     -4.570657      5.708977
  C     -11.598291     -3.601670      6.694265
  C     -10.296241     -3.183682      6.970420
  C      -9.213833     -3.719013      6.265686
  C      -3.854655     -4.706486      8.456393
  N      -3.349321     -3.792171      7.433292
  C      -2.353961     -4.352368      6.521845
  C      -1.272607     -5.107258      7.303595
  C      -0.530169     -4.261818      8.317179
  C      -0.061044     -4.862929      9.494326
  C       0.674658     -4.139863     10.435139
  C       0.953513     -2.789570     10.215134
  C       0.487826     -2.176429      9.049544
  C      -0.245929     -2.904145      8.111101
  H       0.037590     -3.626076      2.845193
  H       0.196049     -3.175775      4.566998
  H       0.312787     -1.926500      3.318471
  H      -2.029754     -3.535183      3.941596
  H      -3.202684     -1.536765      2.868199
  H      -0.875782     -2.450847      1.081652
  H      -1.128511     -0.863824      1.800103
  H      -4.017856     -0.313451      1.270242
  H      -5.258690      0.390792     -0.746050
  H      -4.423266     -0.215344     -3.015996
  H      -2.323683     -1.545293     -3.238000
  H      -1.081024     -2.251779     -1.210097
  H      -6.422564     -6.231342      7.802865
  H      -7.978369     -6.096083      6.972385
  H      -6.692245     -7.126544      6.287232
  H      -5.387405     -5.132976      5.962409
  H      -6.994875     -3.626128      4.637733
  H      -8.496906     -5.099106      3.395834
  H      -8.301203     -6.384297      4.583548
  H     -10.906757     -5.858846      4.237422
  H     -12.824515     -4.911025      5.484937
  H     -12.441909     -3.181550      7.244680
  H     -10.116383     -2.436346      7.745889
  H      -8.196195     -3.416922      6.522455
  H      -3.098557     -4.876434      9.236792
  H      -4.180628     -5.694538      8.070255
  H      -4.728096     -4.236674      8.929601
  H      -4.133082     -3.505956      6.836725
  H      -1.865232     -3.482656      6.054846
  H      -0.531615     -5.511474      6.597393
  H      -1.706513     -5.975863      7.821074
  H      -0.280519     -5.918715      9.675009
  H       1.027223     -4.632211     11.343630
  H       1.525008     -2.218279     10.948758
  H       0.693458     -1.119163      8.870801
  H      -0.608580     -2.400600      7.213828
  N      -4.607844     -2.636855      4.907467
  H      -4.033734     -1.791926      4.923561
  H      -5.450921     -2.479191      5.460402
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.118362507970
  N      -3.317468     -3.471662      2.276812
  C      -2.882858     -4.448430      1.267805
  C      -2.486899     -5.793188      1.879926
  N      -3.479838     -6.196401      2.908476
  C      -4.750468     -6.701399      2.322882
  C      -5.914101     -6.464808      3.278477
  N      -5.876194     -5.083377      3.769990
  Mo     -4.043507     -4.322225      3.978413
  N      -2.948527     -5.173473      5.424785
  C      -2.167156     -6.346047      4.984319
  C      -2.931701     -7.121664      3.927264
  H      -1.960591     -7.039692      5.816648
  H      -1.177578     -6.043610      4.584793
  H      -3.788997     -7.628424      4.392664
  H      -2.296121     -7.895978      3.459731
  H      -6.843743     -6.662269      2.715408
  H      -5.888736     -7.204989      4.103129
  H      -4.928513     -6.143993      1.393754
  H      -4.659603     -7.772534      2.066654
  H      -2.041144     -4.079374      0.663732
  H      -3.708658     -4.613267      0.551941
  H      -1.514600     -5.705922      2.388213
  H      -2.397390     -6.575505      1.102124
  C      -0.153482     -2.769728      3.571852
  N      -1.597903     -2.550096      3.777841
  C      -2.481260     -2.296534      2.548837
  C      -1.673103     -1.730282      1.378768
  C      -2.503244     -1.350399      0.171799
  C      -3.692067     -0.616335      0.294101
  C      -4.430521     -0.252668     -0.835961
  C      -3.994738     -0.615584     -2.113857
  C      -2.814174     -1.347814     -2.249948
  C      -2.080168     -1.710516     -1.115294
  C      -6.968487     -6.221062      6.820194
  N      -6.422164     -5.011199      6.182112
  C      -6.878411     -4.716772      4.780999
  C      -8.272102     -5.257237      4.449732
  C      -9.422067     -4.655477      5.231898
  C     -10.734519     -5.048544      4.911236
  C     -11.832814     -4.514495      5.584353
  C     -11.639427     -3.571281      6.600452
  C     -10.339982     -3.178817      6.934483
  C      -9.240312     -3.715337      6.257102
  C      -3.844502     -4.735874      8.419030
  N      -3.294039     -3.803894      7.436531
  C      -2.303720     -4.360804      6.529302
  C      -1.226098     -5.122576      7.311320
  C      -0.492754     -4.282259      8.335424
  C      -0.040040     -4.887201      9.517085
  C       0.686428     -4.167896     10.468011
  C       0.972802     -2.818145     10.252745
  C       0.523696     -2.201352      9.081962
  C      -0.201801     -2.924889      8.134550
  H       0.098823     -3.546113      2.822634
  H       0.279248     -3.074831      4.537873
  H       0.343538     -1.834438      3.273744
  H      -1.942911     -3.504501      3.972386
  H      -3.188218     -1.523718      2.887620
  H      -0.890750     -2.434993      1.063464
  H      -1.142897     -0.839247      1.759269
  H      -4.050782     -0.328635      1.284541
  H      -5.354036      0.317119     -0.718713
  H      -4.572411     -0.330349     -2.997115
  H      -2.462960     -1.639559     -3.241971
  H      -1.157870     -2.286589     -1.228171
  H      -6.535747     -6.301698      7.830404
  H      -8.059203     -6.134875      6.939976
  H      -6.756289     -7.167614      6.286057
  H      -5.408296     -5.179085      6.070037
  H      -6.956736     -3.618974      4.701920
  H      -8.448573     -5.039990      3.381665
  H      -8.305450     -6.354871      4.545048
  H     -10.895627     -5.782203      4.115124
  H     -12.843618     -4.834180      5.315140
  H     -12.496863     -3.150876      7.129273
  H     -10.176702     -2.450907      7.733176
  H      -8.225674     -3.434407      6.554278
  H      -3.104579     -4.953531      9.205585
  H      -4.192155     -5.701447      7.993022
  H      -4.710105     -4.260445      8.899046
  H      -4.052942     -3.447705      6.838599
  H      -1.808915     -3.493334      6.065358
  H      -0.479784     -5.522156      6.607805
  H      -1.663508     -5.994758      7.820208
  H      -0.265768     -5.942446      9.694241
  H       1.025329     -4.662711     11.380601
  H       1.536881     -2.249962     10.994198
  H       0.735216     -1.144666      8.906757
  H      -0.553160     -2.418228      7.234039
  N      -4.564601     -2.598966      4.925651
  H      -3.978908     -1.763719      4.929758
  H      -5.403653     -2.419986      5.478306
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.123234784358
  N      -3.280844     -3.487851      2.316515
  C      -2.868768     -4.457085      1.293167
  C      -2.482076     -5.804963      1.895892
  N      -3.475814     -6.200801      2.923611
  C      -4.749729     -6.690900      2.337243
  C      -5.905062     -6.456724      3.298871
  N      -5.856229     -5.080981      3.802637
  Mo     -4.022199     -4.324290      4.017556
  N      -2.904758     -5.189832      5.426024
  C      -2.139557     -6.369898      4.983194
  C      -2.928604     -7.136105      3.935007
  H      -1.931112     -7.061106      5.816862
  H      -1.152192     -6.078704      4.570821
  H      -3.785569     -7.634148      4.410306
  H      -2.307385     -7.916068      3.457483
  H      -6.838272     -6.645007      2.738457
  H      -5.880292     -7.204014      4.117353
  H      -4.927254     -6.124192      1.413533
  H      -4.668015     -7.760349      2.069810
  H      -2.028696     -4.093952      0.684252
  H      -3.701100     -4.608338      0.581567
  H      -1.507940     -5.725622      2.401306
  H      -2.400319     -6.586567      1.115892
  C      -0.090893     -2.721955      3.529200
  N      -1.534942     -2.539020      3.769449
  C      -2.447069     -2.305342      2.563031
  C      -1.679048     -1.741545      1.364673
  C      -2.539439     -1.370217      0.182028
  C      -3.725204     -0.639637      0.334440
  C      -4.485844     -0.274885     -0.771394
  C      -4.076728     -0.635117     -2.054888
  C      -2.901253     -1.366690     -2.221097
  C      -2.145051     -1.730532     -1.110732
  C      -7.055145     -6.288498      6.799294
  N      -6.469428     -5.073394      6.211206
  C      -6.869729     -4.725651      4.808140
  C      -8.265239     -5.233399      4.431684
  C      -9.421875     -4.629015      5.198934
  C     -10.729994     -4.997606      4.849044
  C     -11.831064     -4.460418      5.512522
  C     -11.645035     -3.536242      6.544349
  C     -10.350834     -3.165691      6.904494
  C      -9.248098     -3.708028      6.239747
  C      -3.833721     -4.753159      8.393695
  N      -3.263242     -3.825101      7.435690
  C      -2.270020     -4.375501      6.533126
  C      -1.189311     -5.127612      7.315087
  C      -0.473605     -4.279405      8.340146
  C      -0.029279     -4.870283      9.527655
  C       0.680222     -4.139377     10.478417
  C       0.957927     -2.792806     10.255847
  C       0.517291     -2.190451      9.078212
  C      -0.192000     -2.924915      8.132323
  H       0.163103     -3.498233      2.781088
  H       0.369904     -3.008496      4.487534
  H       0.377295     -1.778596      3.213001
  H      -1.851286     -3.494936      3.996934
  H      -3.152943     -1.533666      2.905970
  H      -0.898131     -2.439601      1.033094
  H      -1.146265     -0.846912      1.725304
  H      -4.060508     -0.353052      1.330827
  H      -5.405245      0.294121     -0.630848
  H      -4.670454     -0.348281     -2.918614
  H      -2.571178     -1.656248     -3.217866
  H      -1.225260     -2.304571     -1.245823
  H      -6.662979     -6.394124      7.822519
  H      -8.147259     -6.191972      6.879158
  H      -6.832450     -7.225766      6.253332
  H      -5.454732     -5.242316      6.165627
  H      -6.928196     -3.625341      4.758937
  H      -8.412091     -4.992509      3.365320
  H      -8.315743     -6.331672      4.503320
  H     -10.885289     -5.716413      4.040859
  H     -12.837821     -4.762782      5.223539
  H     -12.504944     -3.112901      7.064441
  H     -10.193419     -2.451635      7.713772
  H      -8.238313     -3.445177      6.554755
  H      -3.110512     -4.983162      9.174950
  H      -4.176756     -5.700653      7.955993
  H      -4.699251     -4.283454      8.875907
  H      -3.993999     -3.437036      6.847477
  H      -1.780140     -3.508551      6.066032
  H      -0.436668     -5.519249      6.613643
  H      -1.619871     -6.002547      7.820774
  H      -0.248681     -5.923032      9.710404
  H       1.012110     -4.622890     11.396504
  H       1.508588     -2.215648     10.997073
  H       0.721808     -1.136762      8.895559
  H      -0.538253     -2.429213      7.227105
  N      -4.529861     -2.572552      4.934357
  H      -3.933688     -1.743634      4.928685
  H      -5.367205     -2.374438      5.483100
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.129024922595
  N      -3.241380     -3.474843      2.355783
  C      -2.842360     -4.435876      1.322744
  C      -2.462168     -5.786126      1.921067
  N      -3.459802     -6.175515      2.944281
  C      -4.731111     -6.659938      2.352671
  C      -5.884767     -6.431946      3.315084
  N      -5.831994     -5.060325      3.828827
  Mo     -3.999367     -4.296658      4.054154
  N      -2.861779     -5.171698      5.437708
  C      -2.111729     -6.357429      4.994813
  C      -2.915880     -7.116153      3.951297
  H      -1.904518     -7.048260      5.829757
  H      -1.124391     -6.076767      4.575372
  H      -3.772872     -7.607224      4.432860
  H      -2.303170     -7.899431      3.469816
  H      -6.819054     -6.616471      2.754509
  H      -5.859733     -7.184302      4.129777
  H      -4.907356     -6.086234      1.433009
  H      -4.651959     -7.727850      2.077620
  H      -2.002299     -4.075434      0.712849
  H      -3.678486     -4.577653      0.612625
  H      -1.488327     -5.709533      2.427596
  H      -2.382033     -6.568015      1.141056
  C      -0.039718     -2.630864      3.501473
  N      -1.483290     -2.491353      3.767471
  C      -2.417499     -2.283021      2.579890
  C      -1.694440     -1.721427      1.351834
  C      -2.598442     -1.392912      0.185678
  C      -3.797861     -0.686261      0.354446
  C      -4.606522     -0.373327     -0.741496
  C      -4.232724     -0.762800     -2.030399
  C      -3.042754     -1.469371     -2.211959
  C      -2.237750     -1.780622     -1.111590
  C      -7.116800     -6.327793      6.765426
  N      -6.508711     -5.108117      6.223054
  C      -6.860577     -4.718005      4.823889
  C      -8.251842     -5.203014      4.402323
  C      -9.423610     -4.602431      5.148934
  C     -10.722457     -4.952771      4.756771
  C     -11.837035     -4.417992      5.398929
  C     -11.673303     -3.513883      6.450306
  C     -10.388541     -3.160166      6.851137
  C      -9.272222     -3.700535      6.208023
  C      -3.851583     -4.748238      8.367845
  N      -3.218189     -3.799976      7.452122
  C      -2.230727     -4.364361      6.550546
  C      -1.161037     -5.142625      7.333336
  C      -0.430003     -4.312159      8.370904
  C      -0.011519     -4.920081      9.567066
  C       0.712766     -4.205921     10.529416
  C       1.033754     -2.859907     10.307850
  C       0.620225     -2.241003      9.120043
  C      -0.106534     -2.957796      8.164601
  H       0.224796     -3.407536      2.756795
  H       0.446961     -2.892928      4.454265
  H       0.393102     -1.676808      3.169165
  H      -1.774298     -3.447675      4.025551
  H      -3.128042     -1.513581      2.920570
  H      -0.907005     -2.409068      1.011342
  H      -1.171321     -0.808211      1.682581
  H      -4.107415     -0.380756      1.355565
  H      -5.537216      0.175955     -0.588818
  H      -4.866216     -0.518786     -2.886715
  H      -2.740735     -1.782458     -3.213124
  H      -1.309361     -2.338365     -1.258269
  H      -6.760194     -6.450020      7.796689
  H      -8.207524     -6.228093      6.809949
  H      -6.877943     -7.256521      6.211372
  H      -5.498803     -5.269968      6.234546
  H      -6.907341     -3.616544      4.802282
  H      -8.364970     -4.943170      3.337945
  H      -8.311917     -6.300573      4.451947
  H     -10.859451     -5.655485      3.933031
  H     -12.836329     -4.706391      5.077662
  H     -12.543581     -3.092087      6.953490
  H     -10.247904     -2.460739      7.674778
  H      -8.269861     -3.449145      6.552203
  H      -3.143311     -5.053257      9.166653
  H      -4.240792     -5.676753      7.878544
  H      -4.704514     -4.249150      8.850656
  H      -3.925310     -3.336532      6.855171
  H      -1.726499     -3.500724      6.087075
  H      -0.412214     -5.542638      6.632316
  H      -1.611136     -6.018536      7.829571
  H      -0.264063     -5.972336      9.747700
  H       1.022619     -4.702448     11.454659
  H       1.597232     -2.296080     11.057136
  H       0.858864     -1.188565      8.933696
  H      -0.430665     -2.448208      7.251555
  N      -4.517628     -2.532447      4.952456
  H      -3.922579     -1.702629      4.947304
  H      -5.357979     -2.331222      5.492984
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.129600245125
  N      -3.201861     -3.459681      2.396170
  C      -2.815724     -4.411546      1.353996
  C      -2.443315     -5.763923      1.947890
  N      -3.446250     -6.146226      2.964155
  C      -4.714115     -6.622001      2.365417
  C      -5.866049     -6.400715      3.328000
  N      -5.808700     -5.034813      3.852912
  Mo     -3.977272     -4.267179      4.089951
  N      -2.822567     -5.152360      5.448877
  C      -2.088790     -6.342992      5.005443
  C      -2.908596     -7.092825      3.966663
  H      -1.882973     -7.034039      5.841261
  H      -1.101596     -6.073350      4.578700
  H      -3.766496     -7.575536      4.454010
  H      -2.305295     -7.880212      3.481679
  H      -6.801258     -6.580244      2.766820
  H      -5.841434     -7.159002      4.138007
  H      -4.887487     -6.039643      1.450859
  H      -4.638575     -7.687815      2.081108
  H      -1.974885     -4.054190      0.744114
  H      -3.654998     -4.542978      0.644633
  H      -1.470650     -5.690600      2.457200
  H      -2.363797     -6.545838      1.167691
  C       0.007675     -2.545809      3.476849
  N      -1.433112     -2.447116      3.768623
  C      -2.387038     -2.261423      2.600158
  C      -1.708386     -1.703839      1.344316
  C      -2.653966     -1.418997      0.195941
  C      -3.866836     -0.737033      0.380855
  C      -4.721907     -0.478553     -0.703126
  C      -4.381940     -0.899122     -1.995032
  C      -3.177673     -1.579786     -2.191869
  C      -2.325532     -1.835816     -1.103686
  C      -7.176340     -6.362938      6.724769
  N      -6.547215     -5.139819      6.229451
  C      -6.851472     -4.706892      4.837658
  C      -8.236812     -5.170005      4.371968
  C      -9.424118     -4.576341      5.099098
  C     -10.711174     -4.913652      4.668422
  C     -11.839521     -4.385569      5.291201
  C     -11.700852     -3.500240      6.360050
  C     -10.428030     -3.157834      6.797570
  C      -9.297823     -3.692344      6.174499
  C      -3.870888     -4.740415      8.339806
  N      -3.174464     -3.773679      7.469322
  C      -2.194747     -4.351759      6.565914
  C      -1.134903     -5.156218      7.346992
  C      -0.387125     -4.343535      8.395889
  C       0.006653     -4.967166      9.600634
  C       0.747078     -4.269235     10.573243
  C       1.111839     -2.924876     10.351104
  C       0.724352     -2.291010      9.152954
  C      -0.021519     -2.990354      8.189636
  H       0.281892     -3.322174      2.734840
  H       0.518362     -2.784087      4.423430
  H       0.406115     -1.582932      3.130065
  H      -1.700339     -3.401954      4.055665
  H      -3.101396     -1.493529      2.938542
  H      -0.915181     -2.381772      0.995029
  H      -1.195848     -0.773023      1.645458
  H      -4.151844     -0.411586      1.385149
  H      -5.663845      0.050127     -0.538306
  H      -5.053990     -0.700270     -2.842015
  H      -2.902589     -1.918028     -3.195431
  H      -1.388754     -2.376981     -1.261546
  H      -6.854538     -6.502919      7.761881
  H      -8.264131     -6.258648      6.735434
  H      -6.922386     -7.282639      6.162270
  H      -5.546269     -5.297197      6.296077
  H      -6.888253     -3.605198      4.845135
  H      -8.317392     -4.890644      3.311377
  H      -8.303603     -6.266505      4.398139
  H     -10.827632     -5.601504      3.831039
  H     -12.829311     -4.664451      4.940925
  H     -12.581674     -3.083233      6.847832
  H     -10.306187     -2.471831      7.633883
  H      -8.304743     -3.448024      6.544966
  H      -3.180460     -5.125504      9.152531
  H      -4.307790     -5.644865      7.795198
  H      -4.707951     -4.211284      8.827353
  H      -3.854284     -3.232021      6.867422
  H      -1.677473     -3.491424      6.105495
  H      -0.391258     -5.564423      6.644977
  H      -1.603534     -6.033066      7.834059
  H      -0.279425     -6.018054      9.780253
  H       1.035594     -4.777536     11.505776
  H       1.689294     -2.374063     11.107339
  H       0.997355     -1.240896      8.961149
  H      -0.324318     -2.468000      7.268663
  N      -4.507120     -2.491936      4.971542
  H      -3.912375     -1.662310      4.970604
  H      -5.350259     -2.289422      5.504466
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.131481113333
  N      -3.178272     -3.462866      2.445393
  C      -2.802378     -4.398849      1.389846
  C      -2.432926     -5.755761      1.969289
  N      -3.439539     -6.142552      2.976961
  C      -4.705186     -6.604642      2.370493
  C      -5.854338     -6.396474      3.336996
  N      -5.792598     -5.040475      3.877039
  Mo     -3.961887     -4.279477      4.124350
  N      -2.799085     -5.177256      5.461565
  C      -2.073622     -6.363824      5.006829
  C      -2.907768     -7.099449      3.970674
  H      -1.864920     -7.061817      5.835571
  H      -1.088544     -6.096897      4.573369
  H      -3.767125     -7.575789      4.461652
  H      -2.314208     -7.889647      3.477950
  H      -6.791020     -6.567964      2.776475
  H      -5.828122     -7.164350      4.137636
  H      -4.876953     -6.006864      1.466595
  H      -4.632169     -7.665431      2.068633
  H      -1.960979     -4.039028      0.782165
  H      -3.644378     -4.517673      0.682005
  H      -1.461874     -5.687066      2.481900
  H      -2.351382     -6.530963      1.183170
  C       0.033403     -2.537189      3.487573
  N      -1.403775     -2.459835      3.801150
  C      -2.370340     -2.265505      2.652321
  C      -1.714792     -1.694304      1.391518
  C      -2.683011     -1.432243      0.254315
  C      -3.906370     -0.769690      0.449783
  C      -4.792410     -0.550203     -0.626064
  C      -4.473808     -0.991327     -1.919834
  C      -3.257964     -1.650616     -2.126922
  C      -2.373991     -1.866470     -1.046985
  C      -7.223765     -6.424885      6.688797
  N      -6.571196     -5.197115      6.236776
  C      -6.840309     -4.714499      4.854983
  C      -8.230161     -5.123202      4.346538
  C      -9.427305     -4.518308      5.052722
  C     -10.712333     -4.791911      4.545644
  C     -11.852949     -4.246845      5.135332
  C     -11.728599     -3.410725      6.251205
  C     -10.457800     -3.133039      6.767376
  C      -9.315594     -3.680940      6.173595
  C      -3.826264     -4.852685      8.366010
  N      -3.160090     -3.843225      7.516075
  C      -2.181446     -4.375971      6.579731
  C      -1.084296     -5.148408      7.323998
  C      -0.351235     -4.316439      8.360040
  C       0.081187     -4.919135      9.550695
  C       0.809371     -4.197945     10.506147
  C       1.121483     -2.851063     10.281435
  C       0.694949     -2.237935      9.097652
  C      -0.037285     -2.960602      8.150838
  H       0.308733     -3.299552      2.733695
  H       0.558896     -2.780093      4.421383
  H       0.414797     -1.566818      3.147272
  H      -1.660873     -3.412664      4.092822
  H      -3.085592     -1.503460      3.002762
  H      -0.912733     -2.358076      1.033259
  H      -1.215710     -0.753406      1.685705
  H      -4.177536     -0.433046      1.455891
  H      -5.743747     -0.038677     -0.453150
  H      -5.172694     -0.826335     -2.760544
  H      -3.000209     -2.006301     -3.132065
  H      -1.431026     -2.395664     -1.212389
  H      -6.918926     -6.596907      7.725278
  H      -8.309203     -6.307604      6.687273
  H      -6.975378     -7.331939      6.106400
  H      -5.573887     -5.356946      6.329411
  H      -6.845989     -3.614041      4.894013
  H      -8.271352     -4.814864      3.290036
  H      -8.329153     -6.218029      4.342383
  H     -10.817320     -5.440658      3.670503
  H     -12.841360     -4.473779      4.721907
  H     -12.618726     -2.981445      6.714889
  H     -10.346425     -2.486097      7.642393
  H      -8.325536     -3.485206      6.605306
  H      -3.130692     -5.246571      9.167369
  H      -4.236370     -5.751397      7.790444
  H      -4.667739     -4.360178      8.881671
  H      -3.841385     -3.281863      6.929893
  H      -1.705621     -3.496098      6.123297
  H      -0.347523     -5.525578      6.598056
  H      -1.506975     -6.039092      7.811459
  H      -0.163638     -5.971737      9.732272
  H       1.129143     -4.690098     11.427422
  H       1.688281     -2.282063     11.024311
  H       0.926093     -1.186241      8.903304
  H      -0.371493     -2.454327      7.240838
  N      -4.496330     -2.514633      5.014779
  H      -3.897281     -1.692856      5.034001
  H      -5.347572     -2.311176      5.532883
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.133379950305
  N      -3.167773     -3.478102      2.447218
  C      -2.799808     -4.408869      1.387826
  C      -2.421017     -5.762647      1.967037
  N      -3.424030     -6.152001      2.974897
  C      -4.689966     -6.612947      2.371925
  C      -5.832254     -6.415162      3.347350
  N      -5.771818     -5.061279      3.886821
  Mo     -3.943322     -4.295641      4.124597
  N      -2.764310     -5.185302      5.447721
  C      -2.042336     -6.370596      4.991945
  C      -2.889145     -7.107224      3.967212
  H      -1.827770     -7.066593      5.821111
  H      -1.060722     -6.105991      4.548803
  H      -3.746223     -7.577912      4.468191
  H      -2.303372     -7.901968      3.471488
  H      -6.773366     -6.590916      2.794167
  H      -5.794715     -7.184798      4.146714
  H      -4.868745     -6.009360      1.472874
  H      -4.615233     -7.671817      2.062627
  H      -1.962341     -4.046689      0.775121
  H      -3.646691     -4.529075      0.684863
  H      -1.449401     -5.687224      2.478927
  H      -2.336385     -6.539355      1.182052
  C       0.051649     -2.524858      3.442406
  N      -1.382811     -2.465913      3.777232
  C      -2.369438     -2.273414      2.646066
  C      -1.737960     -1.691924      1.376667
  C      -2.727005     -1.440424      0.254591
  C      -3.952777     -0.788875      0.468671
  C      -4.858094     -0.578009     -0.592410
  C      -4.557243     -1.017662     -1.889976
  C      -3.339951     -1.667235     -2.115710
  C      -2.436638     -1.874477     -1.050475
  C      -7.233483     -6.467101      6.668906
  N      -6.565814     -5.238691      6.237471
  C      -6.816543     -4.729944      4.863542
  C      -8.211732     -5.101286      4.341413
  C      -9.402182     -4.478809      5.042063
  C     -10.689092     -4.716214      4.515496
  C     -11.824420     -4.153540      5.098591
  C     -11.692924     -3.336320      6.228215
  C     -10.420200     -3.094718      6.764173
  C      -9.283388     -3.659500      6.176089
  C      -3.805212     -4.890376      8.352325
  N      -3.151737     -3.873573      7.509354
  C      -2.163440     -4.379754      6.570355
  C      -1.057542     -5.133641      7.314264
  C      -0.355869     -4.302976      8.376856
  C       0.047160     -4.911521      9.581008
  C       0.744408     -4.190796     10.565175
  C       1.054880     -2.838396     10.356145
  C       0.657994     -2.219328      9.158709
  C      -0.043417     -2.941617      8.183032
  H       0.325283     -3.281067      2.682660
  H       0.594522     -2.765341      4.367319
  H       0.417116     -1.547680      3.098979
  H      -1.626229     -3.420041      4.080181
  H      -3.086699     -1.517877      3.007391
  H      -0.931994     -2.343824      1.006407
  H      -1.245716     -0.744615      1.664306
  H      -4.209978     -0.453550      1.478068
  H      -5.810567     -0.074355     -0.405070
  H      -5.270832     -0.859066     -2.718999
  H      -3.096217     -2.021981     -3.124018
  H      -1.492330     -2.396284     -1.230153
  H      -6.935940     -6.657920      7.704275
  H      -8.317624     -6.338879      6.664020
  H      -6.993271     -7.368484      6.075735
  H      -5.570082     -5.400749      6.344791
  H      -6.799064     -3.630610      4.918131
  H      -8.237051     -4.782275      3.286766
  H      -8.334865     -6.194000      4.326792
  H     -10.799686     -5.350422      3.629448
  H     -12.814507     -4.352075      4.669223
  H     -12.578969     -2.893752      6.687277
  H     -10.303230     -2.462903      7.650264
  H      -8.292504     -3.491833      6.622791
  H      -3.118139     -5.261189      9.152261
  H      -4.180729     -5.789100      7.780076
  H      -4.659465     -4.425960      8.863844
  H      -3.826707     -3.314659      6.930634
  H      -1.704318     -3.490108      6.117848
  H      -0.306943     -5.480592      6.587229
  H      -1.464514     -6.042195      7.784366
  H      -0.197216     -5.968316      9.751177
  H       1.040742     -4.687578     11.497375
  H       1.597360     -2.269312     11.121957
  H       0.888451     -1.162412      8.976499
  H      -0.354859     -2.430309      7.263095
  N      -4.474202     -2.529661      5.010304
  H      -3.871867     -1.710202      5.030434
  H      -5.329617     -2.319352      5.520015
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.134789501702
  N      -3.148793     -3.530031      2.455417
  C      -2.785358     -4.459410      1.396642
  C      -2.398533     -5.807002      1.984150
  N      -3.403387     -6.194935      2.988091
  C      -4.666600     -6.655410      2.383876
  C      -5.803764     -6.467265      3.364660
  N      -5.747883     -5.113526      3.898410
  Mo     -3.922698     -4.342250      4.128297
  N      -2.728213     -5.212469      5.443494
  C      -2.014168     -6.403919      4.997691
  C      -2.873546     -7.144456      3.987344
  H      -1.800171     -7.093376      5.833263
  H      -1.033330     -6.150989      4.546089
  H      -3.732137     -7.600441      4.499736
  H      -2.299480     -7.951374      3.495581
  H      -6.747914     -6.651358      2.817712
  H      -5.754722     -7.235890      4.164894
  H      -4.849872     -6.046356      1.488821
  H      -4.588402     -7.712759      2.067428
  H      -1.948752     -4.097767      0.781953
  H      -3.633421     -4.583788      0.694253
  H      -1.429908     -5.720234      2.501313
  H      -2.304241     -6.589877      1.204596
  C       0.074597     -2.543469      3.391676
  N      -1.355168     -2.505451      3.752513
  C      -2.366469     -2.313612      2.645720
  C      -1.764850     -1.713561      1.369679
  C      -2.777133     -1.440455      0.282632
  C      -3.987501     -0.783587      0.542823
  C      -4.900783     -0.526149     -0.482518
  C      -4.624634     -0.925711     -1.790601
  C      -3.426286     -1.585653     -2.062651
  C      -2.515512     -1.840426     -1.032922
  C      -7.275827     -6.535167      6.634192
  N      -6.579794     -5.309660      6.232037
  C      -6.793911     -4.769054      4.866443
  C      -8.193356     -5.089931      4.323637
  C      -9.370554     -4.437623      5.015143
  C     -10.659940     -4.651743      4.492762
  C     -11.783270     -4.068602      5.076553
  C     -11.637238     -3.251194      6.200520
  C     -10.361999     -3.030126      6.729830
  C      -9.237523     -3.618270      6.143290
  C      -3.823564     -4.922524      8.312426
  N      -3.142320     -3.899724      7.496184
  C      -2.145161     -4.396261      6.566137
  C      -1.032558     -5.123320      7.321549
  C      -0.360332     -4.272039      8.377642
  C       0.009169     -4.845612      9.605699
  C       0.674452     -4.099915     10.584715
  C       0.984300     -2.757683     10.347780
  C       0.620005     -2.173309      9.126955
  C      -0.046815     -2.920779      8.155205
  H       0.345411     -3.292808      2.624100
  H       0.639295     -2.781086      4.304863
  H       0.420481     -1.558342      3.044859
  H      -1.581561     -3.459353      4.071377
  H      -3.085812     -1.567220      3.023298
  H      -0.964305     -2.351670      0.969819
  H      -1.269208     -0.771825      1.659442
  H      -4.221275     -0.473566      1.560951
  H      -5.837679     -0.014081     -0.259349
  H      -5.340517     -0.725803     -2.591196
  H      -3.201283     -1.907750     -3.079707
  H      -1.581694     -2.364467     -1.248438
  H      -6.997082     -6.751382      7.672371
  H      -8.359794     -6.386972      6.616171
  H      -7.045153     -7.431248      6.029429
  H      -5.584807     -5.476582      6.367680
  H      -6.743484     -3.672001      4.940112
  H      -8.196797     -4.764918      3.269522
  H      -8.350135     -6.178860      4.303239
  H     -10.782257     -5.287616      3.611972
  H     -12.775500     -4.252091      4.652826
  H     -12.514136     -2.792388      6.659759
  H     -10.233726     -2.397475      7.610139
  H      -8.246285     -3.466801      6.583441
  H      -3.148983     -5.313115      9.116115
  H      -4.205563     -5.809636      7.725954
  H      -4.678598     -4.454346      8.816836
  H      -3.801140     -3.309691      6.921783
  H      -1.695851     -3.502790      6.109186
  H      -0.269213     -5.458989      6.601906
  H      -1.426627     -6.033329      7.796163
  H      -0.235803     -5.894587      9.799168
  H       0.945607     -4.569219     11.536164
  H       1.500606     -2.169291     11.110243
  H       0.849422     -1.123785      8.924650
  H      -0.333258     -2.437221      7.216627
  N      -4.449305     -2.566531      4.995779
  H      -3.841449     -1.748768      5.012083
  H      -5.313296     -2.339799      5.487337
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.136191497699
  N      -3.137769     -3.531563      2.479089
  C      -2.763768     -4.456601      1.420216
  C      -2.378229     -5.804067      2.010794
  N      -3.392633     -6.193466      3.005357
  C      -4.647515     -6.657359      2.387565
  C      -5.791605     -6.478086      3.361271
  N      -5.744135     -5.125403      3.897751
  Mo     -3.922965     -4.344387      4.140623
  N      -2.723793     -5.206966      5.460929
  C      -2.016566     -6.404965      5.022765
  C      -2.873276     -7.143372      4.010032
  H      -1.810153     -7.093949      5.861119
  H      -1.031709     -6.161863      4.574608
  H      -3.736535     -7.590751      4.520971
  H      -2.302136     -7.956196      3.524359
  H      -6.732025     -6.666352      2.810187
  H      -5.742364     -7.247738      4.159459
  H      -4.827391     -6.043164      1.496008
  H      -4.561654     -7.712514      2.064949
  H      -1.921605     -4.092484      0.815261
  H      -3.604590     -4.580725      0.709897
  H      -1.415909     -5.711546      2.537686
  H      -2.271584     -6.587532      1.233526
  C       0.070751     -2.525780      3.409708
  N      -1.357441     -2.502671      3.772987
  C      -2.371922     -2.307885      2.675510
  C      -1.784727     -1.691940      1.400392
  C      -2.812792     -1.433878      0.322160
  C      -4.023488     -0.780007      0.591514
  C      -4.958787     -0.549288     -0.427119
  C      -4.704869     -0.973005     -1.737149
  C      -3.504272     -1.626445     -2.018019
  C      -2.570440     -1.852877     -0.995106
  C      -7.324840     -6.567577      6.586284
  N      -6.617687     -5.340902      6.210407
  C      -6.803111     -4.779867      4.850499
  C      -8.197679     -5.078134      4.278649
  C      -9.380155     -4.416138      4.953922
  C     -10.664363     -4.640678      4.431484
  C     -11.792905     -4.058261      5.007388
  C     -11.657409     -3.228370      6.121465
  C     -10.387375     -2.993174      6.647313
  C      -9.257624     -3.582878      6.070585
  C      -3.791146     -4.870108      8.341376
  N      -3.120192     -3.874017      7.508876
  C      -2.132563     -4.390278      6.578183
  C      -1.013598     -5.129283      7.326154
  C      -0.315770     -4.283423      8.370919
  C       0.038605     -4.854335      9.606011
  C       0.727424     -4.115162     10.574289
  C       1.075966     -2.781798     10.320160
  C       0.726709     -2.199525      9.092727
  C       0.037796     -2.940945      8.130507
  H       0.348310     -3.268526      2.636353
  H       0.641368     -2.762882      4.318660
  H       0.404425     -1.535055      3.069208
  H      -1.580601     -3.455817      4.095161
  H      -3.098158     -1.570050      3.058711
  H      -0.977178     -2.317092      0.992654
  H      -1.301905     -0.742426      1.689782
  H      -4.242063     -0.453462      1.611521
  H      -5.896651     -0.041003     -0.196978
  H      -5.440183     -0.796610     -2.532670
  H      -3.296280     -1.967326     -3.036655
  H      -1.636475     -2.374320     -1.217459
  H      -7.061714     -6.800302      7.627331
  H      -8.410251     -6.412518      6.554699
  H      -7.090763     -7.457290      5.971689
  H      -5.621221     -5.500842      6.367426
  H      -6.740455     -3.684695      4.941805
  H      -8.177043     -4.750573      3.225043
  H      -8.368351     -6.164866      4.251606
  H     -10.778293     -5.287659      3.559697
  H     -12.780701     -4.253044      4.586378
  H     -12.538390     -2.769918      6.574544
  H     -10.266895     -2.348716      7.518002
  H      -8.271888     -3.417553      6.506061
  H      -3.104392     -5.249197      9.135376
  H      -4.178317     -5.762632      7.777590
  H      -4.642117     -4.388209      8.846215
  H      -3.788905     -3.290534      6.947493
  H      -1.680399     -3.499687      6.113729
  H      -0.261288     -5.477017      6.600225
  H      -1.413223     -6.035912      7.806206
  H      -0.235806     -5.896849      9.812870
  H       0.987506     -4.582634     11.530352
  H       1.610685     -2.198933     11.074012
  H       0.985946     -1.156557      8.877457
  H      -0.234638     -2.459911      7.185361
  N      -4.467299     -2.575885      5.009494
  H      -3.863994     -1.755536      5.036286
  H      -5.340612     -2.351171      5.483697
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.137795109250
  N      -3.122571     -3.545474      2.468137
  C      -2.748066     -4.471385      1.408770
  C      -2.362607     -5.817373      2.006732
  N      -3.374599     -6.202875      3.010730
  C      -4.629621     -6.683171      2.397424
  C      -5.774348     -6.499183      3.371699
  N      -5.728940     -5.139268      3.893731
  Mo     -3.907663     -4.347732      4.129913
  N      -2.693766     -5.194918      5.457172
  C      -1.982540     -6.393452      5.025684
  C      -2.842935     -7.143590      4.021981
  H      -1.771081     -7.078403      5.867095
  H      -0.998564     -6.151903      4.573343
  H      -3.701222     -7.586329      4.544973
  H      -2.273766     -7.960467      3.540883
  H      -6.716294     -6.698781      2.826609
  H      -5.719373     -7.259636      4.178203
  H      -4.815960     -6.074846      1.502145
  H      -4.537701     -7.740108      2.081542
  H      -1.903673     -4.108269      0.805150
  H      -3.587053     -4.596250      0.697765
  H      -1.400161     -5.716716      2.530123
  H      -2.254587     -6.605784      1.235765
  C       0.077188     -2.529641      3.370573
  N      -1.344339     -2.513151      3.743359
  C      -2.368230     -2.315033      2.661217
  C      -1.804740     -1.684555      1.379480
  C      -2.855649     -1.437463      0.319528
  C      -4.063570     -0.786911      0.610395
  C      -5.021102     -0.567989     -0.391807
  C      -4.791513     -0.997624     -1.706486
  C      -3.592752     -1.645298     -2.008761
  C      -2.637453     -1.861461     -1.002267
  C      -7.342336     -6.586067      6.541903
  N      -6.626170     -5.362341      6.186474
  C      -6.791440     -4.782936      4.836370
  C      -8.184890     -5.047066      4.248350
  C      -9.356366     -4.375758      4.930197
  C     -10.642524     -4.580301      4.408333
  C     -11.762093     -3.993546      4.994893
  C     -11.615404     -3.179870      6.120643
  C     -10.342932     -2.962932      6.644758
  C      -9.222109     -3.555948      6.056200
  C      -3.796567     -4.918220      8.330420
  N      -3.127884     -3.896375      7.515890
  C      -2.122584     -4.380635      6.587481
  C      -0.992270     -5.112980      7.333087
  C      -0.310931     -4.273083      8.399336
  C       0.013363     -4.848155      9.644955
  C       0.685086     -4.111557     10.633162
  C       1.044860     -2.775967     10.389606
  C       0.725423     -2.189323      9.151938
  C       0.055718     -2.928855      8.168559
  H       0.352037     -3.270590      2.593136
  H       0.658382     -2.763943      4.274820
  H       0.400423     -1.536743      3.028493
  H      -1.571359     -3.460960      4.077865
  H      -3.094913     -1.584552      3.055087
  H      -0.996315     -2.298165      0.955992
  H      -1.330326     -0.728352      1.665499
  H      -4.263329     -0.454543      1.634392
  H      -5.956792     -0.063093     -0.144879
  H      -5.543835     -0.829230     -2.489158
  H      -3.402557     -1.989009     -3.031139
  H      -1.704350     -2.377240     -1.241528
  H      -7.080118     -6.840043      7.576672
  H      -8.425378     -6.417527      6.515513
  H      -7.120926     -7.468598      5.912036
  H      -5.630498     -5.513169      6.354900
  H      -6.708175     -3.690748      4.944602
  H      -8.148420     -4.706175      3.200620
  H      -8.377904     -6.129888      4.203947
  H     -10.764696     -5.215942      3.528528
  H     -12.751676     -4.173624      4.574792
  H     -12.489230     -2.719869      6.583653
  H     -10.213479     -2.330590      7.524021
  H      -8.234899     -3.402948      6.490776
  H      -3.118772     -5.297777      9.136622
  H      -4.158881     -5.813445      7.746780
  H      -4.663014     -4.460090      8.825802
  H      -3.793553     -3.326825      6.953500
  H      -1.687198     -3.472463      6.135595
  H      -0.233424     -5.432280      6.600670
  H      -1.378755     -6.038889      7.795813
  H      -0.269327     -5.892192      9.843695
  H       0.923729     -4.582541     11.595789
  H       1.565837     -2.194943     11.159384
  H       0.993612     -1.144304      8.944605
  H      -0.192417     -2.444840      7.214465
  N      -4.458298     -2.580695      5.003445
  H      -3.857736     -1.753004      5.030093
  H      -5.338189     -2.356108      5.467177
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.138863295728
  N      -3.098923     -3.566529      2.478266
  C      -2.719999     -4.489851      1.417616
  C      -2.341342     -5.836020      2.021671
  N      -3.358154     -6.215733      3.026443
  C      -4.609160     -6.704758      2.407890
  C      -5.758591     -6.517407      3.377119
  N      -5.714654     -5.155680      3.893361
  Mo     -3.894147     -4.358202      4.131326
  N      -2.667937     -5.189244      5.461622
  C      -1.962370     -6.395132      5.042355
  C      -2.826914     -7.150886      4.045151
  H      -1.754339     -7.075102      5.888837
  H      -0.976053     -6.165102      4.588645
  H      -3.685967     -7.581033      4.576619
  H      -2.264701     -7.976395      3.571017
  H      -6.699501     -6.722021      2.833505
  H      -5.704099     -7.272997      4.186993
  H      -4.794324     -6.097083      1.511874
  H      -4.511824     -7.761245      2.093162
  H      -1.868656     -4.127955      0.822735
  H      -3.552596     -4.611264      0.699804
  H      -1.382278     -5.730328      2.548164
  H      -2.228750     -6.628242      1.256498
  C       0.089427     -2.534831      3.342417
  N      -1.322922     -2.532042      3.730912
  C      -2.359874     -2.329713      2.671284
  C      -1.826043     -1.677974      1.386132
  C      -2.902523     -1.445685      0.348513
  C      -4.119774     -0.820534      0.666516
  C      -5.103466     -0.616797     -0.313520
  C      -4.888929     -1.030853     -1.632831
  C      -3.680072     -1.650578     -1.962369
  C      -2.700521     -1.855661     -0.977745
  C      -7.395203     -6.630549      6.464872
  N      -6.660746     -5.410008      6.154603
  C      -6.785632     -4.794120      4.821917
  C      -8.172549     -5.007908      4.201188
  C      -9.336921     -4.336498      4.892195
  C     -10.620576     -4.492728      4.343598
  C     -11.734156     -3.900644      4.935290
  C     -11.583834     -3.132706      6.096063
  C     -10.313214     -2.965587      6.648899
  C      -9.198173     -3.561470      6.052868
  C      -3.795024     -4.929954      8.320197
  N      -3.122632     -3.902723      7.521922
  C      -2.109445     -4.373676      6.595516
  C      -0.964061     -5.098078      7.334630
  C      -0.287753     -4.255418      8.401502
  C      -0.010728     -4.812757      9.668057
  C       0.651266     -4.070090     10.659841
  C       1.048536     -2.745887     10.398494
  C       0.777207     -2.176830      9.139073
  C       0.117378     -2.922867      8.152109
  H       0.361507     -3.269203      2.556615
  H       0.685571     -2.767154      4.237153
  H       0.396907     -1.538285      3.001394
  H      -1.549403     -3.473097      4.080411
  H      -3.088186     -1.610776      3.080654
  H      -1.012236     -2.272386      0.944025
  H      -1.368989     -0.713844      1.673525
  H      -4.308148     -0.499608      1.694451
  H      -6.047194     -0.133909     -0.044961
  H      -5.660873     -0.872026     -2.398162
  H      -3.500446     -1.979866     -2.988607
  H      -1.758941     -2.348052     -1.238476
  H      -7.144314     -6.922117      7.491136
  H      -8.474512     -6.442261      6.437756
  H      -7.186459     -7.497112      5.808254
  H      -5.670899     -5.553525      6.350590
  H      -6.676703     -3.708161      4.963299
  H      -8.107192     -4.634859      3.167203
  H      -8.391959     -6.083952      4.115922
  H     -10.745017     -5.092471      3.436277
  H     -12.722270     -4.041046      4.492144
  H     -12.453150     -2.670450      6.564717
  H     -10.180751     -2.369897      7.556452
  H      -8.212577     -3.446598      6.511612
  H      -3.121764     -5.312297      9.129906
  H      -4.146878     -5.824577      7.727724
  H      -4.670514     -4.476220      8.806935
  H      -3.789690     -3.326801      6.967930
  H      -1.688557     -3.454846      6.147697
  H      -0.205671     -5.403465      6.595608
  H      -1.338073     -6.032321      7.793394
  H      -0.322785     -5.847909      9.880927
  H       0.853547     -4.527633     11.638905
  H       1.562239     -2.160342     11.171094
  H       1.075652     -1.140871      8.917614
  H      -0.091542     -2.453960      7.179129
  N      -4.452332     -2.591893      5.008890
  H      -3.846194     -1.771520      5.059956
  H      -5.340989     -2.364205      5.453520
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.139622171460
  N      -3.081313     -3.580957      2.484524
  C      -2.702766     -4.498550      1.418862
  C      -2.325900     -5.845663      2.022508
  N      -3.340995     -6.224106      3.032401
  C      -4.591069     -6.720688      2.414941
  C      -5.740998     -6.533078      3.384975
  N      -5.698106     -5.170790      3.897742
  Mo     -3.877346     -4.368289      4.131389
  N      -2.635394     -5.188871      5.456022
  C      -1.930525     -6.395496      5.040111
  C      -2.801746     -7.155723      4.051318
  H      -1.719232     -7.073017      5.887186
  H      -0.945191     -6.169038      4.581880
  H      -3.657572     -7.579694      4.592900
  H      -2.245208     -7.985005      3.577389
  H      -6.683010     -6.741826      2.845682
  H      -5.683293     -7.285825      4.196566
  H      -4.779581     -6.112610      1.519735
  H      -4.489030     -7.776099      2.099735
  H      -1.848102     -4.135056      0.828596
  H      -3.533305     -4.615670      0.698894
  H      -1.366665     -5.736793      2.546692
  H      -2.213624     -6.638688      1.259657
  C       0.104204     -2.541505      3.307221
  N      -1.299410     -2.549127      3.713774
  C      -2.351807     -2.340538      2.676998
  C      -1.845939     -1.670533      1.388159
  C      -2.944782     -1.448911      0.372162
  C      -4.154253     -0.821531      0.714015
  C      -5.162543     -0.633652     -0.245089
  C      -4.981290     -1.065749     -1.567165
  C      -3.780100     -1.686431     -1.920743
  C      -2.775098     -1.874750     -0.956686
  C      -7.427168     -6.672399      6.405206
  N      -6.679534     -5.454082      6.134291
  C      -6.773866     -4.807522      4.818112
  C      -8.155929     -4.981160      4.176761
  C      -9.310773     -4.294318      4.867685
  C     -10.594699     -4.431651      4.322287
  C     -11.698878     -3.820706      4.912647
  C     -11.538768     -3.051718      6.068291
  C     -10.267726     -2.903460      6.617818
  C      -9.162161     -3.519199      6.023890
  C      -3.782575     -5.011053      8.305746
  N      -3.121833     -3.950487      7.536342
  C      -2.097494     -4.377478      6.601859
  C      -0.931053     -5.081318      7.327693
  C      -0.280968     -4.234941      8.407199
  C      -0.039136     -4.779757      9.685881
  C       0.593561     -4.027080     10.689982
  C       0.995187     -2.705289     10.428804
  C       0.759192     -2.148923      9.156820
  C       0.129516     -2.905314      8.157545
  H       0.370019     -3.269214      2.512804
  H       0.715739     -2.774111      4.191432
  H       0.399189     -1.541685      2.966519
  H      -1.525332     -3.484918      4.076086
  H      -3.078772     -1.632400      3.104394
  H      -1.032450     -2.251284      0.927667
  H      -1.399126     -0.701556      1.675244
  H      -4.317799     -0.487240      1.744367
  H      -6.099614     -0.149247      0.042216
  H      -5.773329     -0.920163     -2.316221
  H      -3.626086     -2.029527     -2.949756
  H      -1.839720     -2.368009     -1.236357
  H      -7.184139     -6.997392      7.422255
  H      -8.503493     -6.468822      6.380373
  H      -7.229278     -7.522909      5.723900
  H      -5.695206     -5.591559      6.351332
  H      -6.645360     -3.727737      4.987122
  H      -8.068572     -4.596594      3.149702
  H      -8.398873     -6.050409      4.073867
  H     -10.726511     -5.031115      3.418440
  H     -12.687329     -3.946369      4.471799
  H     -12.400734     -2.574184      6.535522
  H     -10.127501     -2.306606      7.520184
  H      -8.177119     -3.416352      6.478967
  H      -3.114725     -5.397320      9.117184
  H      -4.106168     -5.900228      7.687353
  H      -4.671632     -4.587839      8.793108
  H      -3.790157     -3.370706      6.992115
  H      -1.705691     -3.438899      6.168529
  H      -0.169152     -5.350317      6.578242
  H      -1.275674     -6.033200      7.772449
  H      -0.354944     -5.812688      9.898788
  H       0.769867     -4.474877     11.678287
  H       1.485871     -2.111872     11.211161
  H       1.062058     -1.115034      8.935545
  H      -0.051464     -2.447594      7.173570
  N      -4.434444     -2.605858      5.020658
  H      -3.823260     -1.791199      5.088976
  H      -5.329014     -2.373740      5.450402
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.140282227962
  N      -3.065504     -3.604246      2.494383
  C      -2.679438     -4.520320      1.429075
  C      -2.304908     -5.866625      2.038533
  N      -3.321287     -6.240006      3.051032
  C      -4.567092     -6.746246      2.431243
  C      -5.720855     -6.556333      3.397097
  N      -5.682536     -5.192321      3.904892
  Mo     -3.862976     -4.382636      4.136453
  N      -2.606725     -5.185442      5.459765
  C      -1.905299     -6.397606      5.055368
  C      -2.778851     -7.165479      4.074052
  H      -1.695338     -7.068614      5.907810
  H      -0.919102     -6.178915      4.595292
  H      -3.634172     -7.581398      4.623069
  H      -2.226339     -7.999536      3.604788
  H      -6.662343     -6.771185      2.858942
  H      -5.661455     -7.304771      4.212523
  H      -4.755178     -6.141024      1.533634
  H      -4.458209     -7.801701      2.120397
  H      -1.819048     -4.154752      0.847623
  H      -3.504652     -4.637315      0.702293
  H      -1.346344     -5.753645      2.563385
  H      -2.191979     -6.663503      1.280343
  C       0.119047     -2.553008      3.281884
  N      -1.277400     -2.569636      3.702788
  C      -2.345423     -2.358725      2.686125
  C      -1.871054     -1.668152      1.394459
  C      -2.994794     -1.448556      0.408278
  C      -4.192493     -0.820338      0.784855
  C      -5.225926     -0.634602     -0.143975
  C      -5.082375     -1.069366     -1.470496
  C      -3.893517     -1.690607     -1.859072
  C      -2.862678     -1.876488     -0.924638
  C      -7.464773     -6.722171      6.343783
  N      -6.707618     -5.505343      6.114476
  C      -6.767805     -4.829390      4.813420
  C      -8.140987     -4.961993      4.143869
  C      -9.293957     -4.263339      4.829866
  C     -10.573513     -4.364236      4.262665
  C     -11.673769     -3.730940      4.840145
  C     -11.514523     -2.977532      6.006114
  C     -10.248109     -2.867826      6.579366
  C      -9.146134     -3.503754      5.996673
  C      -3.774314     -5.064807      8.289603
  N      -3.115932     -3.980001      7.551843
  C      -2.084241     -4.376887      6.611967
  C      -0.898775     -5.066391      7.324579
  C      -0.259390     -4.213014      8.402023
  C      -0.075482     -4.728055      9.702058
  C       0.542077     -3.962733     10.705663
  C       0.986871     -2.658611     10.421257
  C       0.809930     -2.132464      9.126776
  C       0.194454     -2.901504      8.128900
  H       0.380707     -3.278210      2.481883
  H       0.745213     -2.781361      4.158186
  H       0.402010     -1.550247      2.937536
  H      -1.505935     -3.499634      4.081037
  H      -3.073220     -1.663299      3.131924
  H      -1.062913     -2.234718      0.908897
  H      -1.430980     -0.698070      1.684790
  H      -4.326666     -0.483405      1.818859
  H      -6.152186     -0.148960      0.170800
  H      -5.894022     -0.925084     -2.195978
  H      -3.768219     -2.034905     -2.892328
  H      -1.936707     -2.369239     -1.231934
  H      -7.231604     -7.079997      7.352402
  H      -8.539514     -6.506253      6.318711
  H      -7.271728     -7.555377      5.637663
  H      -5.728982     -5.634555      6.355915
  H      -6.623900     -3.756290      5.010159
  H      -8.024495     -4.559765      3.126692
  H      -8.404968     -6.022714      4.013593
  H     -10.704031     -4.950263      3.350093
  H     -12.658629     -3.825944      4.380246
  H     -12.373429     -2.482662      6.463626
  H     -10.108862     -2.284240      7.490700
  H      -8.165393     -3.428539      6.469927
  H      -3.108875     -5.466266      9.101624
  H      -4.086768     -5.945630      7.644786
  H      -4.672962     -4.655670      8.775672
  H      -3.789656     -3.391809      7.018654
  H      -1.714090     -3.424508      6.189387
  H      -0.138806     -5.316546      6.566764
  H      -1.223043     -6.026283      7.765753
  H      -0.424541     -5.747292      9.932454
  H       0.673978     -4.387314     11.711133
  H       1.467085     -2.055981     11.202697
  H       1.149129     -1.113446      8.887204
  H       0.061408     -2.470267      7.125095
  N      -4.421989     -2.621551      5.038303
  H      -3.809639     -1.804053      5.114382
  H      -5.326566     -2.378452      5.440876
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.140776338492
  N      -3.051929     -3.612707      2.499150
  C      -2.658779     -4.524926      1.432341
  C      -2.288418     -5.872501      2.041200
  N      -3.305667     -6.243168      3.054965
  C      -4.549630     -6.752636      2.433154
  C      -5.705846     -6.561677      3.396789
  N      -5.670069     -5.197846      3.904707
  Mo     -3.850381     -4.387479      4.135666
  N      -2.583716     -5.181258      5.451987
  C      -1.885628     -6.397589      5.054669
  C      -2.761236     -7.167563      4.077355
  H      -1.678498     -7.064623      5.910123
  H      -0.898407     -6.184646      4.594601
  H      -3.616468     -7.579079      4.630135
  H      -2.212440     -8.003736      3.608257
  H      -6.647194     -6.778431      2.859179
  H      -5.645707     -7.309274      4.212787
  H      -4.736299     -6.148126      1.534795
  H      -4.436881     -7.807569      2.123866
  H      -1.793086     -4.156355      0.860485
  H      -3.478602     -4.638533      0.698989
  H      -1.329707     -5.761159      2.566001
  H      -2.177972     -6.669986      1.283943
  C       0.135903     -2.561583      3.258385
  N      -1.254475     -2.581915      3.692390
  C      -2.335396     -2.365899      2.693368
  C      -1.881729     -1.657289      1.404434
  C      -3.019134     -1.451512      0.429243
  C      -4.227123     -0.846668      0.820155
  C      -5.280186     -0.683884     -0.094301
  C      -5.144837     -1.114297     -1.421210
  C      -3.944561     -1.708944     -1.824708
  C      -2.895158     -1.874843     -0.903876
  C      -7.502879     -6.756064      6.279587
  N      -6.732981     -5.542030      6.091803
  C      -6.761905     -4.836776      4.806570
  C      -8.129326     -4.928780      4.119600
  C      -9.272612     -4.229751      4.820050
  C     -10.552789     -4.300618      4.253755
  C     -11.640631     -3.662315      4.846461
  C     -11.468390     -2.934403      6.026900
  C     -10.201651     -2.855353      6.599639
  C      -9.112172     -3.495851      6.001699
  C      -3.784856     -5.126509      8.257514
  N      -3.122385     -4.016678      7.557282
  C      -2.079540     -4.380488      6.617131
  C      -0.881657     -5.057359      7.324745
  C      -0.259275     -4.195511      8.402451
  C      -0.136925     -4.675814      9.721763
  C       0.459216     -3.894329     10.724770
  C       0.943809     -2.609682     10.419309
  C       0.829260     -2.119018      9.104690
  C       0.234978     -2.904125      8.108190
  H       0.391570     -3.282914      2.452439
  H       0.772129     -2.790637      4.126462
  H       0.413285     -1.558035      2.913154
  H      -1.485412     -3.506764      4.082382
  H      -3.063012     -1.682262      3.156749
  H      -1.067892     -2.207203      0.907260
  H      -1.458539     -0.681768      1.701889
  H      -4.355821     -0.514395      1.854777
  H      -6.215403     -0.219066      0.232609
  H      -5.972202     -0.988030     -2.135619
  H      -3.824995     -2.048237     -2.858581
  H      -1.961545     -2.348508     -1.222958
  H      -7.279295     -7.147882      7.278030
  H      -8.575645     -6.527195      6.256093
  H      -7.316438     -7.569760      5.548510
  H      -5.760877     -5.669720      6.355279
  H      -6.603175     -3.771269      5.030685
  H      -7.996290     -4.499187      3.116323
  H      -8.410937     -5.980271      3.955188
  H     -10.693139     -4.867237      3.330522
  H     -12.626047     -3.733512      4.387525
  H     -12.317473     -2.436114      6.496345
  H     -10.053023     -2.292785      7.522825
  H      -8.131811     -3.445798      6.475811
  H      -3.128707     -5.543097      9.072745
  H      -4.083309     -5.995334      7.585419
  H      -4.695127     -4.734367      8.736300
  H      -3.796017     -3.420497      7.031942
  H      -1.725305     -3.414234      6.209893
  H      -0.118875     -5.290075      6.564305
  H      -1.190387     -6.024281      7.762026
  H      -0.516693     -5.679768      9.968031
  H       0.544059     -4.291403     11.745842
  H       1.408246     -1.995063     11.200043
  H       1.202071     -1.116449      8.848904
  H       0.151579     -2.503523      7.086813
  N      -4.404116     -2.630425      5.053976
  H      -3.784121     -1.822310      5.150690
  H      -5.315365     -2.374362      5.431867
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.141248298733
  N      -3.045868     -3.622261      2.502459
  C      -2.646873     -4.533219      1.435744
  C      -2.279648     -5.881759      2.044642
  N      -3.295641     -6.248555      3.061710
  C      -4.539541     -6.760336      2.440716
  C      -5.696368     -6.566208      3.403308
  N      -5.661650     -5.201791      3.910586
  Mo     -3.840964     -4.393309      4.138059
  N      -2.564415     -5.176673      5.446498
  C      -1.870433     -6.397826      5.057271
  C      -2.748213     -7.171278      4.083942
  H      -1.665176     -7.059121      5.917388
  H      -0.882700     -6.190066      4.596080
  H      -3.602563     -7.580730      4.639989
  H      -2.201396     -8.008305      3.614699
  H      -6.638170     -6.784397      2.866689
  H      -5.634995     -7.312519      4.220550
  H      -4.724973     -6.158846      1.539958
  H      -4.425149     -7.815975      2.135923
  H      -1.777495     -4.161607      0.871250
  H      -3.462696     -4.644670      0.697611
  H      -1.319033     -5.773908      2.566789
  H      -2.175297     -6.680236      1.287811
  C       0.151718     -2.584290      3.237048
  N      -1.232977     -2.599071      3.682584
  C      -2.324376     -2.377719      2.697459
  C      -1.887740     -1.657891      1.408713
  C      -3.036179     -1.452122      0.447350
  C      -4.230902     -0.833652      0.853642
  C      -5.295081     -0.671324     -0.044676
  C      -5.185102     -1.117422     -1.371067
  C      -3.998931     -1.726442     -1.790214
  C      -2.937723     -1.891096     -0.884942
  C      -7.532672     -6.784096      6.233691
  N      -6.753635     -5.572645      6.080045
  C      -6.758106     -4.843501      4.808122
  C      -8.119581     -4.903094      4.104523
  C      -9.262933     -4.208567      4.811872
  C     -10.539628     -4.256173      4.234676
  C     -11.624644     -3.616390      4.831369
  C     -11.453456     -2.911254      6.027302
  C     -10.190802     -2.857008      6.612170
  C      -9.103980     -3.498003      6.009787
  C      -3.777783     -5.190698      8.232516
  N      -3.123637     -4.053966      7.569046
  C      -2.075264     -4.382373      6.620282
  C      -0.859120     -5.042653      7.313018
  C      -0.250696     -4.172733      8.391519
  C      -0.190411     -4.618673      9.726402
  C       0.382078     -3.820841     10.731245
  C       0.905338     -2.555023     10.410912
  C       0.854456     -2.099368      9.079941
  C       0.283300     -2.900764      8.081924
  H       0.398056     -3.306158      2.428426
  H       0.794831     -2.814460      4.099219
  H       0.430164     -1.583097      2.887407
  H      -1.470552     -3.516689      4.084765
  H      -3.048094     -1.702245      3.177521
  H      -1.078438     -2.201244      0.897270
  H      -1.467235     -0.682805      1.710497
  H      -4.338737     -0.487927      1.888197
  H      -6.218375     -0.194421      0.294542
  H      -6.020693     -0.991405     -2.072912
  H      -3.898896     -2.077593     -2.824203
  H      -2.015288     -2.376301     -1.216370
  H      -7.312275     -7.206220      7.219865
  H      -8.603220     -6.545513      6.217808
  H      -7.354179     -7.578316      5.479743
  H      -5.787330     -5.701023      6.360412
  H      -6.588711     -3.784541      5.054502
  H      -7.970398     -4.447328      3.115228
  H      -8.411330     -5.945906      3.906054
  H     -10.678817     -4.805185      3.299635
  H     -12.607131     -3.668244      4.363298
  H     -12.300217     -2.411713      6.499796
  H     -10.043910     -2.313404      7.548442
  H      -8.127841     -3.468304      6.494332
  H      -3.123286     -5.622655      9.043877
  H      -4.061383     -6.044880      7.531668
  H      -4.697613     -4.819355      8.712974
  H      -3.804813     -3.450856      7.055383
  H      -1.742292     -3.403527      6.227927
  H      -0.098165     -5.255352      6.545203
  H      -1.146250     -6.017640      7.745711
  H      -0.600785     -5.607405      9.983911
  H       0.418141     -4.190535     11.765219
  H       1.351843     -1.927968     11.193170
  H       1.260095     -1.112611      8.813113
  H       0.249141     -2.529856      7.046152
  N      -4.386000     -2.640678      5.078369
  H      -3.755480     -1.847821      5.202903
  H      -5.302824     -2.369264      5.430442
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.141681260474
  N      -3.051202     -3.627642      2.508660
  C      -2.641887     -4.537039      1.443131
  C      -2.271856     -5.885829      2.050651
  N      -3.285067     -6.253629      3.070477
  C      -4.528727     -6.769674      2.451289
  C      -5.686279     -6.577501      3.413734
  N      -5.656540     -5.212494      3.921872
  Mo     -3.836743     -4.401542      4.146069
  N      -2.549063     -5.173759      5.445997
  C      -1.855266     -6.396629      5.062210
  C      -2.731918     -7.174721      4.091052
  H      -1.649361     -7.052670      5.926065
  H      -0.867995     -6.188809      4.600181
  H      -3.583872     -7.588454      4.647966
  H      -2.182293     -8.008505      3.619898
  H      -6.627832     -6.798787      2.877119
  H      -5.621441     -7.323691      4.231203
  H      -4.714967     -6.171699      1.548240
  H      -4.410764     -7.826110      2.150943
  H      -1.771293     -4.158152      0.885157
  H      -3.454035     -4.650291      0.700841
  H      -1.308846     -5.780250      2.569618
  H      -2.172249     -6.683951      1.292663
  C       0.157758     -2.603150      3.227597
  N      -1.223767     -2.610262      3.682291
  C      -2.324214     -2.384319      2.707383
  C      -1.901025     -1.650272      1.422990
  C      -3.057990     -1.447139      0.470391
  C      -4.256687     -0.843471      0.889658
  C      -5.332798     -0.688922      0.003768
  C      -5.229710     -1.125857     -1.323588
  C      -4.038921     -1.718099     -1.756048
  C      -2.966479     -1.877020     -0.862536
  C      -7.554577     -6.815999      6.205399
  N      -6.770824     -5.605140      6.078869
  C      -6.757208     -4.858704      4.816348
  C      -8.113313     -4.894502      4.099006
  C      -9.257557     -4.188726      4.798533
  C     -10.530937     -4.221406      4.211535
  C     -11.613498     -3.560628      4.793350
  C     -11.443396     -2.849014      5.983614
  C     -10.184754     -2.811551      6.579593
  C      -9.100370     -3.473505      5.992180
  C      -3.757731     -5.275684      8.216875
  N      -3.123301     -4.104211      7.593912
  C      -2.073595     -4.388557      6.629322
  C      -0.835206     -5.030713      7.298829
  C      -0.233150     -4.153266      8.374953
  C      -0.225919     -4.565660      9.720698
  C       0.329266     -3.752511     10.723942
  C       0.889000     -2.505776     10.390380
  C       0.892708     -2.084142      9.048157
  C       0.338080     -2.900796      8.051667
  H       0.395865     -3.327834      2.418545
  H       0.806391     -2.833731      4.086022
  H       0.439260     -1.603986      2.872031
  H      -1.468174     -3.522992      4.093875
  H      -3.046713     -1.718496      3.203201
  H      -1.090821     -2.182289      0.900930
  H      -1.488050     -0.674518      1.733661
  H      -4.358565     -0.505692      1.925353
  H      -6.259635     -0.225420      0.353898
  H      -6.074512     -1.006174     -2.015861
  H      -3.943845     -2.060909     -2.790945
  H      -2.041246     -2.350393     -1.204417
  H      -7.334984     -7.261919      7.181186
  H      -8.624304     -6.572616      6.196460
  H      -7.380015     -7.593094      5.433082
  H      -5.808825     -5.734523      6.372021
  H      -6.581220     -3.804533      5.078574
  H      -7.948137     -4.428174      3.116653
  H      -8.414598     -5.930428      3.883940
  H     -10.668859     -4.773878      3.279939
  H     -12.593087     -3.599492      4.316505
  H     -12.287793     -2.331190      6.443441
  H     -10.039441     -2.263504      7.511573
  H      -8.128026     -3.455461      6.483998
  H      -3.100017     -5.723711      9.019300
  H      -4.021522     -6.110737      7.482393
  H      -4.686643     -4.935857      8.705357
  H      -3.817009     -3.497851      7.094270
  H      -1.766540     -3.396157      6.254984
  H      -0.081571     -5.224000      6.519193
  H      -1.097040     -6.013176      7.727820
  H      -0.665297     -5.538986      9.988026
  H       0.322877     -4.095262     11.767036
  H       1.322459     -1.867092     11.171419
  H       1.329271     -1.113292      8.771986
  H       0.345755     -2.558686      7.005459
  N      -4.375655     -2.659059      5.114319
  H      -3.739161     -1.872044      5.254543
  H      -5.296982     -2.374904      5.441556
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.142133622139
  N      -3.054598     -3.624481      2.507499
  C      -2.635477     -4.534549      1.444714
  C      -2.264771     -5.883567      2.050174
  N      -3.277215     -6.251152      3.070232
  C      -4.522527     -6.764701      2.451663
  C      -5.680003     -6.572763      3.413992
  N      -5.651914     -5.208499      3.926112
  Mo     -3.831513     -4.402157      4.148492
  N      -2.538596     -5.168885      5.439312
  C      -1.848008     -6.395726      5.061126
  C      -2.723677     -7.173582      4.089018
  H      -1.646732     -7.047754      5.928721
  H      -0.859669     -6.190616      4.601046
  H      -3.575403     -7.591625      4.643115
  H      -2.171854     -8.004358      3.615187
  H      -6.621151     -6.792751      2.875932
  H      -5.614633     -7.320777      4.229694
  H      -4.706338     -6.169190      1.546763
  H      -4.405685     -7.822242      2.154508
  H      -1.764045     -4.149840      0.892544
  H      -3.443823     -4.649418      0.698297
  H      -1.299787     -5.783851      2.567193
  H      -2.170837     -6.680920      1.289909
  C       0.169990     -2.632120      3.216611
  N      -1.208984     -2.620395      3.679295
  C      -2.314319     -2.386704      2.711410
  C      -1.895546     -1.645826      1.431202
  C      -3.054624     -1.439486      0.481931
  C      -4.246124     -0.826463      0.905514
  C      -5.329762     -0.677768      0.026912
  C      -5.241902     -1.132056     -1.297775
  C      -4.057796     -1.732507     -1.734858
  C      -2.976797     -1.883799     -0.848325
  C      -7.575639     -6.829398      6.178465
  N      -6.783121     -5.621028      6.075604
  C      -6.753733     -4.859215      4.821777
  C      -8.106671     -4.875902      4.097821
  C      -9.250826     -4.179610      4.806749
  C     -10.522685     -4.195808      4.214856
  C     -11.602284     -3.537494      4.804207
  C     -11.430697     -2.845859      6.007093
  C     -10.174055     -2.827095      6.609317
  C      -9.092720     -3.486120      6.014228
  C      -3.769001     -5.353909      8.178560
  N      -3.139965     -4.152677      7.604341
  C      -2.080911     -4.396117      6.636831
  C      -0.828305     -5.023788      7.296887
  C      -0.231899     -4.134342      8.365364
  C      -0.290243     -4.497517      9.723128
  C       0.247516     -3.662846     10.717383
  C       0.856077     -2.445083     10.362533
  C       0.926131     -2.073177      9.008320
  C       0.387788     -2.911022      8.020825
  H       0.396392     -3.363517      2.409976
  H       0.820155     -2.865197      4.073284
  H       0.462349     -1.638511      2.853035
  H      -1.462853     -3.526752      4.099434
  H      -3.032822     -1.725789      3.220588
  H      -1.087387     -2.174922      0.903204
  H      -1.482353     -0.672208      1.747970
  H      -4.335941     -0.477752      1.939798
  H      -6.251329     -0.207985      0.380849
  H      -6.093865     -1.020135     -1.984364
  H      -3.975031     -2.089595     -2.767944
  H      -2.058067     -2.366318     -1.193558
  H      -7.357981     -7.296862      7.145451
  H      -8.644694     -6.579244      6.175385
  H      -7.405499     -7.591235      5.390326
  H      -5.825885     -5.759111      6.379194
  H      -6.571649     -3.809767      5.098220
  H      -7.935785     -4.385449      3.128235
  H      -8.409676     -5.905158      3.855369
  H     -10.661527     -4.732817      3.273469
  H     -12.580792     -3.562467      4.323198
  H     -12.272454     -2.329468      6.472591
  H     -10.028754     -2.296144      7.552144
  H      -8.122295     -3.485517      6.511996
  H      -3.117187     -5.820307      8.976711
  H      -4.012322     -6.165790      7.411535
  H      -4.710055     -5.042357      8.661767
  H      -3.839583     -3.545544      7.111517
  H      -1.790373     -3.390970      6.282242
  H      -0.076569     -5.207930      6.513510
  H      -1.075699     -6.009228      7.728701
  H      -0.768922     -5.447618     10.006445
  H       0.188238     -3.965734     11.770749
  H       1.276177     -1.790009     11.136600
  H       1.402624     -1.125976      8.716892
  H       0.445424     -2.609872      6.963949
  N      -4.357318     -2.668750      5.145320
  H      -3.711548     -1.886308      5.294262
  H      -5.281798     -2.366040      5.445932
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.142609425239
  N      -3.077329     -3.608578      2.503016
  C      -2.648449     -4.522678      1.445043
  C      -2.271571     -5.870920      2.047550
  N      -3.281755     -6.242561      3.067221
  C      -4.530664     -6.752779      2.451686
  C      -5.686595     -6.563650      3.416201
  N      -5.659774     -5.199905      3.933921
  Mo     -3.839151     -4.396889      4.155116
  N      -2.543704     -5.163892      5.438341
  C      -1.855026     -6.392964      5.060185
  C      -2.727553     -7.168518      4.083150
  H      -1.657754     -7.043531      5.929595
  H      -0.866061     -6.186716      4.602637
  H      -3.578220     -7.597631      4.630200
  H      -2.168839     -7.992261      3.604661
  H      -6.627084     -6.781111      2.875679
  H      -5.620811     -7.314627      4.229238
  H      -4.713802     -6.160107      1.545198
  H      -4.417214     -7.811988      2.157323
  H      -1.780651     -4.131224      0.892643
  H      -3.455749     -4.643978      0.698438
  H      -1.304346     -5.776665      2.562064
  H      -2.181743     -6.665917      1.283359
  C       0.164423     -2.671252      3.221309
  N      -1.214632     -2.623211      3.687022
  C      -2.315830     -2.379798      2.715128
  C      -1.883504     -1.641659      1.440003
  C      -3.031500     -1.427443      0.477358
  C      -4.222079     -0.803476      0.886762
  C      -5.294907     -0.647278     -0.002790
  C      -5.197023     -1.107072     -1.324278
  C      -4.014253     -1.719470     -1.747025
  C      -2.943938     -1.877570     -0.849757
  C      -7.579176     -6.826605      6.194635
  N      -6.785066     -5.616715      6.092283
  C      -6.758767     -4.855791      4.836110
  C      -8.113751     -4.878640      4.115802
  C      -9.261868     -4.187004      4.822952
  C     -10.534312     -4.215891      4.234178
  C     -11.617284     -3.562303      4.822098
  C     -11.448220     -2.862448      6.019774
  C     -10.191027     -2.830772      6.618452
  C      -9.106716     -3.485689      6.025195
  C      -3.760279     -5.432100      8.160051
  N      -3.151508     -4.202049      7.628528
  C      -2.093602     -4.405077      6.647118
  C      -0.823046     -5.017096      7.286402
  C      -0.220110     -4.119577      8.346936
  C      -0.318110     -4.448985      9.710810
  C       0.210505     -3.600082     10.698424
  C       0.848788     -2.401524     10.332082
  C       0.957758     -2.062304      8.972710
  C       0.427623     -2.914659      7.990659
  H       0.374357     -3.416099      2.422981
  H       0.809120     -2.909979      4.080343
  H       0.480159     -1.688339      2.846832
  H      -1.482554     -3.524667      4.110679
  H      -3.030311     -1.715940      3.228189
  H      -1.073895     -2.176379      0.919439
  H      -1.464910     -0.670996      1.761642
  H      -4.317530     -0.450854      1.919218
  H      -6.215877     -0.168382      0.339947
  H      -6.039782     -0.989637     -2.019287
  H      -3.924044     -2.080922     -2.777218
  H      -2.025718     -2.369179     -1.183741
  H      -7.355294     -7.297595      7.158971
  H      -8.648613     -6.577495      6.198260
  H      -7.410268     -7.584319      5.403025
  H      -5.828889     -5.766779      6.394102
  H      -6.578538     -3.805429      5.110493
  H      -7.948875     -4.382245      3.147762
  H      -8.408308     -5.909342      3.871240
  H     -10.671417     -4.759985      3.297129
  H     -12.596475     -3.598348      4.344577
  H     -12.292160     -2.349138      6.483924
  H     -10.048276     -2.293507      7.557436
  H      -8.136021     -3.477044      6.519694
  H      -3.097799     -5.918739      8.938549
  H      -3.992857     -6.216607      7.361559
  H      -4.705051     -5.150009      8.657108
  H      -3.865264     -3.599211      7.144733
  H      -1.822419     -3.389562      6.311029
  H      -0.081217     -5.191561      6.491974
  H      -1.051821     -6.005648      7.721512
  H      -0.822129     -5.382766     10.002379
  H       0.118160     -3.875491     11.756573
  H       1.260738     -1.734585     11.101297
  H       1.457250     -1.129532      8.674090
  H       0.510652     -2.638381      6.928862
  N      -4.355088     -2.680138      5.186024
  H      -3.698103     -1.921182      5.368883
  H      -5.281696     -2.364245      5.463825
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.143038536115
  N      -3.091152     -3.594723      2.505191
  C      -2.655847     -4.511428      1.451170
  C      -2.274881     -5.858407      2.051694
  N      -3.285999     -6.234334      3.067008
  C      -4.537347     -6.738490      2.451647
  C      -5.691468     -6.553280      3.418355
  N      -5.663853     -5.191357      3.941868
  Mo     -3.843390     -4.392409      4.165012
  N      -2.546688     -5.161905      5.441058
  C      -1.863826     -6.394943      5.064144
  C      -2.736525     -7.164508      4.082115
  H      -1.674188     -7.045689      5.935426
  H      -0.872789     -6.192634      4.609879
  H      -3.588190     -7.599000      4.622641
  H      -2.174883     -7.985383      3.601162
  H      -6.631333     -6.767140      2.875509
  H      -5.626329     -7.307446      4.228144
  H      -4.719330     -6.144752      1.546057
  H      -4.428917     -7.798254      2.155211
  H      -1.791319     -4.116380      0.897173
  H      -3.462147     -4.637701      0.704875
  H      -1.308408     -5.766952      2.567857
  H      -2.183117     -6.651099      1.284604
  C       0.159531     -2.715518      3.224514
  N      -1.215788     -2.629563      3.699542
  C      -2.314435     -2.374399      2.728325
  C      -1.872762     -1.637444      1.456757
  C      -3.014441     -1.416997      0.487532
  C      -4.203394     -0.784502      0.887825
  C      -5.271108     -0.625297     -0.007940
  C      -5.169048     -1.091407     -1.326178
  C      -3.987440     -1.711830     -1.739603
  C      -2.922518     -1.872708     -0.836633
  C      -7.592264     -6.821158      6.198979
  N      -6.791767     -5.612659      6.101765
  C      -6.760928     -4.849065      4.847163
  C      -8.115319     -4.871694      4.124392
  C      -9.270394     -4.187112      4.826430
  C     -10.540154     -4.226664      4.232385
  C     -11.631366     -3.583735      4.816664
  C     -11.472973     -2.883394      6.015641
  C     -10.218111     -2.839703      6.618590
  C      -9.125852     -3.484982      6.029479
  C      -3.746723     -5.512467      8.146962
  N      -3.162494     -4.257421      7.654205
  C      -2.106737     -4.416131      6.659553
  C      -0.815939     -5.006707      7.276836
  C      -0.207942     -4.098697      8.326809
  C      -0.338248     -4.393095      9.696249
  C       0.189681     -3.531477     10.672758
  C       0.859819     -2.355246     10.290889
  C       1.000687     -2.050489      8.926579
  C       0.469281     -2.915174      7.954850
  H       0.348169     -3.472822      2.433541
  H       0.802098     -2.961359      4.082793
  H       0.497043     -1.744269      2.839522
  H      -1.493993     -3.525428      4.127781
  H      -3.024601     -1.706793      3.243901
  H      -1.063054     -2.175970      0.940518
  H      -1.447424     -0.669510      1.779740
  H      -4.300688     -0.428601      1.918690
  H      -6.191641     -0.140260      0.327182
  H      -6.007775     -0.972627     -2.025776
  H      -3.894404     -2.078423     -2.766769
  H      -2.004913     -2.370627     -1.162939
  H      -7.370101     -7.295532      7.162203
  H      -8.660906     -6.569155      6.201928
  H      -7.422373     -7.576237      5.405990
  H      -5.839290     -5.779086      6.409616
  H      -6.578470     -3.799679      5.123135
  H      -7.950290     -4.369591      3.158757
  H      -8.403250     -5.903191      3.875531
  H     -10.669387     -4.771940      3.294673
  H     -12.608654     -3.629844      4.336112
  H     -12.323270     -2.378208      6.477089
  H     -10.083572     -2.301337      7.558301
  H      -8.157063     -3.468120      6.526354
  H      -3.069492     -6.016515      8.899221
  H      -3.971810     -6.268822      7.322260
  H      -4.691172     -5.262514      8.662694
  H      -3.888912     -3.663286      7.182120
  H      -1.861126     -3.389772      6.339985
  H      -0.085627     -5.169127      6.469465
  H      -1.022041     -5.998511      7.716547
  H      -0.866548     -5.309412      9.998712
  H       0.071253     -3.778740     11.734939
  H       1.271616     -1.678241     11.051468
  H       1.525699     -1.135490      8.616459
  H       0.574512     -2.665123      6.888174
  N      -4.352140     -2.690689      5.223328
  H      -3.689193     -1.934700      5.411925
  H      -5.282155     -2.358393      5.471139
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.143393725711
  N      -3.106471     -3.578016      2.509125
  C      -2.663830     -4.496804      1.459561
  C      -2.271761     -5.840022      2.061934
  N      -3.286122     -6.226307      3.069310
  C      -4.535539     -6.731043      2.449980
  C      -5.692351     -6.554134      3.414986
  N      -5.669324     -5.192650      3.941994
  Mo     -3.852566     -4.387594      4.175136
  N      -2.556193     -5.159184      5.453937
  C      -1.875080     -6.394003      5.077111
  C      -2.741343     -7.158641      4.086073
  H      -1.694366     -7.048072      5.948192
  H      -0.880556     -6.193062      4.630895
  H      -3.594877     -7.600048      4.617414
  H      -2.172733     -7.975746      3.606063
  H      -6.629416     -6.768590      2.867128
  H      -5.628478     -7.310153      4.223013
  H      -4.717845     -6.134885      1.545906
  H      -4.426754     -7.790505      2.149232
  H      -1.804429     -4.097830      0.900084
  H      -3.470514     -4.633264      0.715145
  H      -1.309272     -5.741172      2.584903
  H      -2.165914     -6.630774      1.293987
  C       0.142290     -2.754494      3.239389
  N      -1.230366     -2.626795      3.721945
  C      -2.321823     -2.362835      2.746408
  C      -1.867333     -1.628244      1.477621
  C      -3.001618     -1.398739      0.503341
  C      -4.182921     -0.746774      0.892253
  C      -5.243564     -0.580607     -0.010993
  C      -5.142718     -1.061771     -1.324600
  C      -3.968441     -1.701906     -1.726483
  C      -2.909588     -1.866971     -0.817034
  C      -7.606255     -6.823102      6.197092
  N      -6.802661     -5.614100      6.101445
  C      -6.768412     -4.852617      4.847157
  C      -8.121176     -4.881249      4.122734
  C      -9.278565     -4.200103      4.819043
  C     -10.547394     -4.248460      4.223705
  C     -11.643283     -3.611049      4.803606
  C     -11.489985     -2.906830      5.999091
  C     -10.235220     -2.853205      6.602524
  C      -9.138608     -3.493992      6.018155
  C      -3.761765     -5.555866      8.147450
  N      -3.177063     -4.290545      7.683078
  C      -2.122547     -4.425659      6.681570
  C      -0.818259     -5.005980      7.284814
  C      -0.191854     -4.086130      8.311563
  C      -0.344934     -4.334508      9.688892
  C       0.203554     -3.462873     10.642153
  C       0.917441     -2.322699     10.230058
  C       1.079430     -2.063308      8.858326
  C       0.525996     -2.937571      7.909377
  H       0.308696     -3.528937      2.459678
  H       0.784371     -3.004280      4.098413
  H       0.500983     -1.795091      2.840289
  H      -1.518278     -3.520067      4.154998
  H      -3.030707     -1.688532      3.256247
  H      -1.058909     -2.173246      0.966862
  H      -1.430902     -0.664748      1.798378
  H      -4.279040     -0.381744      1.920225
  H      -6.158842     -0.080075      0.314213
  H      -5.977384     -0.939908     -2.029584
  H      -3.877351     -2.082048     -2.749735
  H      -1.997281     -2.379869     -1.133534
  H      -7.392621     -7.290746      7.165622
  H      -8.674881     -6.571658      6.187325
  H      -7.426230     -7.582850      5.410981
  H      -5.855099     -5.793264      6.418030
  H      -6.587874     -3.803285      5.122730
  H      -7.956608     -4.382867      3.155071
  H      -8.404075     -5.915769      3.880755
  H     -10.673073     -4.796584      3.288192
  H     -12.620260     -3.665122      4.322424
  H     -12.344087     -2.406139      6.457325
  H     -10.103732     -2.311063      7.538769
  H      -8.168533     -3.469759      6.514249
  H      -3.075531     -6.077990      8.873369
  H      -4.000230     -6.290309      7.313565
  H      -4.699931     -5.317972      8.675550
  H      -3.914018     -3.694465      7.220237
  H      -1.891134     -3.390832      6.372511
  H      -0.100108     -5.171130      6.467166
  H      -1.015466     -5.994935      7.738943
  H      -0.906476     -5.223219     10.013713
  H       0.067090     -3.673633     11.710644
  H       1.346364     -1.638044     10.972518
  H       1.637895     -1.177079      8.524337
  H       0.647149     -2.722084      6.836725
  N      -4.371780     -2.706157      5.253396
  H      -3.708280     -1.960241      5.464415
  H      -5.306473     -2.365671      5.465631
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.143720936131
  N      -3.108269     -3.573789      2.517415
  C      -2.666287     -4.493592      1.469073
  C      -2.271139     -5.834898      2.073545
  N      -3.288941     -6.224808      3.075536
  C      -4.536176     -6.727591      2.451813
  C      -5.694863     -6.552144      3.414730
  N      -5.670682     -5.192185      3.944232
  Mo     -3.855311     -4.386144      4.185442
  N      -2.557749     -5.160160      5.463550
  C      -1.883182     -6.399036      5.088548
  C      -2.749949     -7.158983      4.093900
  H      -1.709751     -7.055176      5.959796
  H      -0.885675     -6.204658      4.646211
  H      -3.606256     -7.597923      4.622527
  H      -2.182330     -7.978153      3.615806
  H      -6.630511     -6.764227      2.864256
  H      -5.634769     -7.309075      4.221631
  H      -4.717116     -6.127612      1.550162
  H      -4.428750     -7.785723      2.145978
  H      -1.808891     -4.096522      0.905290
  H      -3.473882     -4.633338      0.726660
  H      -1.312613     -5.730004      2.602263
  H      -2.154518     -6.624945      1.306620
  C       0.134396     -2.801022      3.240554
  N      -1.229966     -2.637110      3.736572
  C      -2.318842     -2.363665      2.764170
  C      -1.860212     -1.627954      1.495925
  C      -2.994002     -1.391893      0.524004
  C      -4.168682     -0.726934      0.911199
  C      -5.228592     -0.555411      0.008666
  C      -5.133593     -1.043906     -1.302061
  C      -3.965643     -1.696743     -1.702419
  C      -2.907463     -1.866569     -0.794258
  C      -7.636441     -6.824235      6.175756
  N      -6.822040     -5.620629      6.092486
  C      -6.773118     -4.851685      4.845264
  C      -8.120927     -4.869323      4.110976
  C      -9.281636     -4.194077      4.805278
  C     -10.547479     -4.244827      4.204995
  C     -11.648791     -3.619483      4.786463
  C     -11.503807     -2.924705      5.988715
  C     -10.251484     -2.866733      6.595927
  C      -9.149519     -3.495885      6.010095
  C      -3.742831     -5.612570      8.147799
  N      -3.177054     -4.331862      7.709050
  C      -2.130496     -4.432991      6.694307
  C      -0.805130     -4.988151      7.274175
  C      -0.177334     -4.059006      8.291369
  C      -0.348656     -4.279411      9.672211
  C       0.204289     -3.399692     10.615847
  C       0.940109     -2.278685     10.190707
  C       1.117883     -2.046146      8.815645
  C       0.560579     -2.928980      7.876077
  H       0.274514     -3.587728      2.468227
  H       0.779766     -3.056742      4.095273
  H       0.509703     -1.853931      2.828843
  H      -1.526239     -3.523901      4.178628
  H      -3.022871     -1.684151      3.272674
  H      -1.054244     -2.176110      0.984564
  H      -1.416482     -0.667625      1.814973
  H      -4.259890     -0.356389      1.937464
  H      -6.138861     -0.044306      0.331842
  H      -5.967694     -0.917473     -2.006070
  H      -3.879209     -2.082745     -2.723323
  H      -1.999426     -2.388088     -1.109043
  H      -7.439417     -7.293790      7.147435
  H      -8.703305     -6.564879      6.150706
  H      -7.450282     -7.585233      5.392000
  H      -5.881786     -5.811486      6.424025
  H      -6.588082     -3.805945      5.130130
  H      -7.947422     -4.366565      3.147404
  H      -8.404900     -5.902274      3.861977
  H     -10.667142     -4.786523      3.264812
  H     -12.623479     -3.676807      4.302148
  H     -12.362572     -2.434714      6.448888
  H     -10.125548     -2.331186      7.537071
  H      -8.180996     -3.468322      6.508686
  H      -3.033931     -6.156117      8.835568
  H      -3.999807     -6.321924      7.296446
  H      -4.667794     -5.394317      8.709223
  H      -3.924390     -3.740824      7.263930
  H      -1.929306     -3.390048      6.394677
  H      -0.100901     -5.135516      6.441466
  H      -0.974876     -5.981277      7.730031
  H      -0.927849     -5.152767     10.006354
  H       0.054648     -3.588809     11.687006
  H       1.373155     -1.587653     10.925726
  H       1.692260     -1.174801      8.470695
  H       0.694989     -2.733908      6.800748
  N      -4.380234     -2.717912      5.278627
  H      -3.714481     -1.978896      5.503985
  H      -5.317548     -2.360242      5.451142
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.144034312443
  N      -3.105602     -3.575166      2.526663
  C      -2.666778     -4.495210      1.478652
  C      -2.267136     -5.833858      2.086838
  N      -3.286991     -6.227110      3.085767
  C      -4.530574     -6.731638      2.457973
  C      -5.692246     -6.555802      3.417433
  N      -5.667744     -5.196533      3.946352
  Mo     -3.854541     -4.386684      4.194877
  N      -2.554165     -5.159991      5.474463
  C      -1.884482     -6.401896      5.103041
  C      -2.750804     -7.160073      4.106404
  H      -1.716805     -7.059353      5.974759
  H      -0.884012     -6.213350      4.664864
  H      -3.609432     -7.594638      4.635031
  H      -2.184851     -7.982311      3.631691
  H      -6.626864     -6.767575      2.865187
  H      -5.635804     -7.312052      4.225259
  H      -4.711287     -6.128800      1.557937
  H      -4.421490     -7.788270      2.148477
  H      -1.811469     -4.100820      0.909453
  H      -3.476579     -4.638373      0.739481
  H      -1.312629     -5.718445      2.620337
  H      -2.138522     -6.624355      1.322745
  C       0.128028     -2.849724      3.234905
  N      -1.225430     -2.648829      3.747265
  C      -2.314711     -2.368698      2.780024
  C      -1.857010     -1.629064      1.511444
  C      -2.995763     -1.385303      0.548526
  C      -4.159937     -0.705466      0.941862
  C      -5.225571     -0.528310      0.047612
  C      -5.146775     -1.024745     -1.260861
  C      -3.988713     -1.691317     -1.668035
  C      -2.924905     -1.866637     -0.768450
  C      -7.668650     -6.833340      6.143759
  N      -6.842877     -5.636820      6.077838
  C      -6.775655     -4.856091      4.840964
  C      -8.115856     -4.857168      4.092661
  C      -9.279604     -4.185418      4.784766
  C     -10.541969     -4.232682      4.177352
  C     -11.647545     -3.614099      4.758223
  C     -11.510417     -2.929679      5.967516
  C     -10.261242     -2.873890      6.581256
  C      -9.154867     -3.495959      5.995729
  C      -3.732438     -5.665189      8.143427
  N      -3.176881     -4.369778      7.732656
  C      -2.135714     -4.438648      6.709350
  C      -0.790828     -4.970767      7.270312
  C      -0.162784     -4.031749      8.277618
  C      -0.351258     -4.222940      9.661127
  C       0.207865     -3.335204     10.594017
  C       0.965684     -2.234237     10.155198
  C       1.157253     -2.029333      8.777498
  C       0.595522     -2.921114      7.848707
  H       0.237474     -3.650244      2.471778
  H       0.779788     -3.109914      4.083336
  H       0.518249     -1.916779      2.806369
  H      -1.530105     -3.526982      4.202174
  H      -3.013488     -1.685287      3.288935
  H      -1.056329     -2.179565      0.994388
  H      -1.405918     -0.672180      1.829394
  H      -4.238514     -0.327678      1.966573
  H      -6.127440     -0.005125      0.375194
  H      -5.985360     -0.893082     -1.958044
  H      -3.914445     -2.082964     -2.687443
  H      -2.024206     -2.397706     -1.088228
  H      -7.490613     -7.307730      7.115620
  H      -8.731753     -6.564720      6.103558
  H      -7.478227     -7.593620      5.360464
  H      -5.911102     -5.835245      6.426009
  H      -6.585708     -3.815281      5.139752
  H      -7.927884     -4.349170      3.134964
  H      -8.404334     -5.886520      3.832607
  H     -10.655806     -4.766598      3.231910
  H     -12.619387     -3.668890      4.268151
  H     -12.373097     -2.446177      6.427706
  H     -10.140469     -2.345652      7.527449
  H      -8.188591     -3.468619      6.498546
  H      -3.008013     -6.228857      8.794968
  H      -4.008112     -6.348559      7.278216
  H      -4.644009     -5.468400      8.731791
  H      -3.933056     -3.775204      7.307087
  H      -1.962508     -3.386914      6.420007
  H      -0.099032     -5.100579      6.424632
  H      -0.935206     -5.968406      7.726832
  H      -0.948987     -5.079573     10.005344
  H       0.047430     -3.502283     11.667251
  H       1.404443     -1.537548     10.881908
  H       1.747046     -1.173260      8.420764
  H       0.743053     -2.747963      6.771500
  N      -4.388919     -2.730038      5.299222
  H      -3.722329     -1.992596      5.533029
  H      -5.326703     -2.352479      5.423764
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.144297959214
  N      -3.101737     -3.582159      2.535760
  C      -2.667380     -4.501763      1.486954
  C      -2.261995     -5.837807      2.098178
  N      -3.281622     -6.234097      3.096614
  C      -4.521315     -6.743107      2.466201
  C      -5.686199     -6.565801      3.421714
  N      -5.662441     -5.206247      3.947891
  Mo     -3.852116     -4.391177      4.202767
  N      -2.548186     -5.161746      5.483437
  C      -1.879428     -6.404126      5.115693
  C      -2.744459     -7.163889      4.118894
  H      -1.713815     -7.061847      5.987896
  H      -0.877055     -6.217856      4.680653
  H      -3.604010     -7.594868      4.649414
  H      -2.179533     -7.988367      3.647318
  H      -6.620081     -6.778807      2.868330
  H      -5.632810     -7.320504      4.231651
  H      -4.702913     -6.139496      1.566432
  H      -4.408175     -7.798698      2.155622
  H      -1.814689     -4.109446      0.911979
  H      -3.480496     -4.647983      0.751986
  H      -1.310538     -5.710997      2.634252
  H      -2.123531     -6.629210      1.337240
  C       0.124331     -2.897485      3.227944
  N      -1.218348     -2.660629      3.755347
  C      -2.310469     -2.378157      2.792719
  C      -1.855643     -1.633248      1.524566
  C      -3.001106     -1.379254      0.573514
  C      -4.151506     -0.682187      0.977051
  C      -5.226340     -0.498329      0.095573
  C      -5.170910     -1.004414     -1.210498
  C      -4.025797     -1.686631     -1.628849
  C      -2.952522     -1.868062     -0.742070
  C      -7.703312     -6.849194      6.104454
  N      -6.865211     -5.661335      6.059576
  C      -6.776939     -4.865905      4.834808
  C      -8.108396     -4.844934      4.071588
  C      -9.272407     -4.173876      4.763735
  C     -10.532206     -4.208177      4.149409
  C     -11.637735     -3.589520      4.730684
  C     -11.503293     -2.918341      5.947606
  C     -10.256594     -2.875510      6.568420
  C      -9.150102     -3.496904      5.982122
  C      -3.718593     -5.717910      8.137018
  N      -3.175154     -4.408473      7.752967
  C      -2.140465     -4.444247      6.721573
  C      -0.777202     -4.949683      7.264903
  C      -0.153856     -4.000560      8.264188
  C      -0.361008     -4.165501      9.648863
  C       0.198264     -3.268776     10.573493
  C       0.974683     -2.184539     10.124741
  C       1.183167     -2.005223      8.745514
  C       0.621938     -2.906235      7.825366
  H       0.203708     -3.713303      2.476731
  H       0.783538     -3.158919      4.070746
  H       0.527437     -1.979548      2.779089
  H      -1.531360     -3.529235      4.225347
  H      -3.004724     -1.692416      3.303811
  H      -1.062175     -2.186020      0.999091
  H      -1.397362     -0.680859      1.843803
  H      -4.212616     -0.295860      1.999811
  H      -6.117312      0.038329      0.431152
  H      -6.017560     -0.867889     -1.897377
  H      -3.969276     -2.085462     -2.646975
  H      -2.062217     -2.411078     -1.070405
  H      -7.550075     -7.329016      7.077765
  H      -8.762588     -6.569670      6.043926
  H      -7.506125     -7.608966      5.321834
  H      -5.941669     -5.864803      6.424475
  H      -6.580945     -3.831193      5.150100
  H      -7.903646     -4.328671      3.122205
  H      -8.404807     -5.868183      3.795969
  H     -10.644003     -4.731629      3.197976
  H     -12.607433     -3.633347      4.234585
  H     -12.366390     -2.435882      6.408298
  H     -10.137300     -2.357703      7.520474
  H      -8.185525     -3.478626      6.490399
  H      -2.973051     -6.305741      8.743909
  H      -4.024255     -6.371943      7.257135
  H      -4.610239     -5.542069      8.762059
  H      -3.938327     -3.812538      7.349830
  H      -1.995980     -3.385534      6.441762
  H      -0.096081     -5.060742      6.408128
  H      -0.894643     -5.951182      7.720174
  H      -0.975360     -5.007273     10.000347
  H       0.024960     -3.415608     11.648123
  H       1.414533     -1.481880     10.845284
  H       1.786282     -1.162073      8.379779
  H       0.785162     -2.753842      6.747247
  N      -4.397693     -2.745072      5.316074
  H      -3.730450     -2.013298      5.564125
  H      -5.333199     -2.350908      5.395425
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.144535262611
  N      -3.095934     -3.591918      2.542242
  C      -2.669868     -4.513037      1.492290
  C      -2.261239     -5.847266      2.106430
  N      -3.278717     -6.242376      3.107825
  C      -4.515971     -6.754974      2.477436
  C      -5.682602     -6.571450      3.429467
  N      -5.657209     -5.210755      3.950458
  Mo     -3.848209     -4.394060      4.208481
  N      -2.542374     -5.162644      5.490603
  C      -1.875137     -6.405739      5.126894
  C      -2.740220     -7.168144      4.131822
  H      -1.710449     -7.062416      6.000301
  H      -0.871480     -6.222067      4.693347
  H      -3.600445     -7.593861      4.665980
  H      -2.177846     -7.995870      3.663436
  H      -6.616567     -6.784947      2.876395
  H      -5.633078     -7.323191      4.242810
  H      -4.697892     -6.153445      1.576214
  H      -4.400124     -7.810456      2.169466
  H      -1.820259     -4.124913      0.910079
  H      -3.487952     -4.660530      0.763419
  H      -1.311035     -5.712009      2.641800
  H      -2.118696     -6.640699      1.348918
  C       0.122340     -2.952366      3.215797
  N      -1.206766     -2.673580      3.758220
  C      -2.302025     -2.391402      2.798795
  C      -1.848190     -1.643110      1.531403
  C      -3.000152     -1.373880      0.592703
  C      -4.133685     -0.656158      1.008430
  C      -5.218420     -0.460896      0.141803
  C      -5.189583     -0.974432     -1.162105
  C      -4.060467     -1.675460     -1.593771
  C      -2.977537     -1.868675     -0.721545
  C      -7.733264     -6.858645      6.070206
  N      -6.883898     -5.680290      6.043351
  C      -6.777643     -4.870443      4.830380
  C      -8.100465     -4.829958      4.052718
  C      -9.268304     -4.163862      4.744841
  C     -10.525229     -4.194635      4.125410
  C     -11.633771     -3.582317      4.708231
  C     -11.505584     -2.921382      5.932048
  C     -10.261915     -2.881778      6.557823
  C      -9.152192     -3.496096      5.969744
  C      -3.704245     -5.761271      8.129407
  N      -3.168265     -4.440070      7.770613
  C      -2.141639     -4.447634      6.730885
  C      -0.761853     -4.928644      7.257883
  C      -0.143402     -3.971264      8.252604
  C      -0.361207     -4.121650      9.637470
  C       0.193817     -3.217322     10.558059
  C       0.975950     -2.138907     10.105066
  C       1.194232     -1.973518      8.725636
  C       0.638505     -2.882765      7.809551
  H       0.167706     -3.782519      2.478002
  H       0.787108     -3.216862      4.052075
  H       0.541208     -2.053741      2.745041
  H      -1.530665     -3.529079      4.244690
  H      -2.990291     -1.702717      3.313132
  H      -1.064930     -2.201127      0.996265
  H      -1.380292     -0.696967      1.854238
  H      -4.174538     -0.261455      2.029115
  H      -6.095844      0.091909      0.487251
  H      -6.043927     -0.828334     -1.837159
  H      -4.023728     -2.078868     -2.610970
  H      -2.100075     -2.426037     -1.060529
  H      -7.605073     -7.341355      7.045032
  H      -8.787673     -6.568367      5.989417
  H      -7.530125     -7.619674      5.290056
  H      -5.966912     -5.886579      6.420669
  H      -6.576799     -3.841644      5.161474
  H      -7.880426     -4.302365      3.113422
  H      -8.401122     -5.846771      3.757841
  H     -10.632144     -4.710780      3.169128
  H     -12.600936     -3.622883      4.208033
  H     -12.371469     -2.445019      6.394102
  H     -10.147258     -2.371979      7.515380
  H      -8.190566     -3.479467      6.482195
  H      -2.941030     -6.371832      8.689257
  H      -4.043671     -6.384080      7.239669
  H      -4.572036     -5.606754      8.790977
  H      -3.938468     -3.833402      7.393463
  H      -2.021604     -3.383641      6.459909
  H      -0.089972     -5.022323      6.391802
  H      -0.854237     -5.934495      7.709172
  H      -0.982412     -4.956393      9.992273
  H       0.013886     -3.353190     11.633069
  H       1.412454     -1.431062     10.823055
  H       1.800373     -1.134307      8.355645
  H       0.811017     -2.741565      6.731475
  N      -4.403331     -2.753184      5.326855
  H      -3.734589     -2.022121      5.581502
  H      -5.335472     -2.342684      5.361636
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.144773978691
  N      -3.091455     -3.607666      2.545162
  C      -2.672337     -4.530199      1.494077
  C      -2.257097     -5.861970      2.110858
  N      -3.269188     -6.255721      3.118531
  C      -4.504722     -6.776639      2.492072
  C      -5.671878     -6.588364      3.442263
  N      -5.648765     -5.224258      3.953609
  Mo     -3.842343     -4.402351      4.210193
  N      -2.533828     -5.163733      5.494323
  C      -1.861461     -6.404047      5.135382
  C      -2.724885     -7.174110      4.144765
  H      -1.692808     -7.057215      6.010968
  H      -0.858517     -6.217627      4.701153
  H      -3.583451     -7.597390      4.684128
  H      -2.162592     -8.003331      3.679537
  H      -6.606681     -6.807384      2.891841
  H      -5.621533     -7.335023      4.261027
  H      -4.689805     -6.182070      1.586611
  H      -4.382952     -7.833515      2.191960
  H      -1.827576     -4.143155      0.904023
  H      -3.496602     -4.680871      0.772541
  H      -1.305385     -5.719118      2.641582
  H      -2.115137     -6.658387      1.356552
  C       0.121218     -2.993868      3.201880
  N      -1.197233     -2.678545      3.755162
  C      -2.299006     -2.406316      2.796445
  C      -1.849003     -1.654170      1.530322
  C      -3.009431     -1.368288      0.605552
  C      -4.122137     -0.626538      1.035671
  C      -5.218681     -0.417055      0.186917
  C      -5.222703     -0.939538     -1.114193
  C      -4.113935     -1.663267     -1.561269
  C      -3.019203     -1.870925     -0.706330
  C      -7.753139     -6.877560      6.040298
  N      -6.896439     -5.706989      6.029248
  C      -6.774798     -4.883222      4.827061
  C      -8.089563     -4.821963      4.037295
  C      -9.258187     -4.154237      4.728464
  C     -10.513454     -4.173167      4.103484
  C     -11.620157     -3.552573      4.682686
  C     -11.492140     -2.895770      5.908451
  C     -10.250538     -2.869670      6.540747
  C      -9.142435     -3.491301      5.955955
  C      -3.693714     -5.794378      8.119880
  N      -3.163403     -4.464296      7.780199
  C      -2.141933     -4.448693      6.736491
  C      -0.751626     -4.910527      7.256232
  C      -0.141284     -3.946219      8.249060
  C      -0.364659     -4.092339      9.633519
  C       0.183316     -3.182637     10.552783
  C       0.964447     -2.103001     10.099155
  C       1.188780     -1.942166      8.720248
  C       0.639557     -2.856239      7.805504
  H       0.139967     -3.838440      2.478973
  H       0.792698     -3.255632      4.034000
  H       0.550859     -2.112450      2.707316
  H      -1.530170     -3.521359      4.259756
  H      -2.985490     -1.718538      3.315045
  H      -1.077558     -2.217107      0.983334
  H      -1.371647     -0.714465      1.859087
  H      -4.137842     -0.221579      2.053369
  H      -6.079138      0.154642      0.544253
  H      -6.086355     -0.782239     -1.775227
  H      -4.101890     -2.072443     -2.577252
  H      -2.158273     -2.446045     -1.058080
  H      -7.650227     -7.359951      7.017366
  H      -8.802675     -6.579537      5.937776
  H      -7.541846     -7.641354      5.264769
  H      -5.982702     -5.910981      6.414377
  H      -6.568400     -3.860164      5.172174
  H      -7.854682     -4.282437      3.108362
  H      -8.396938     -5.830552      3.722621
  H     -10.619804     -4.685463      3.145254
  H     -12.585818     -3.582029      4.177207
  H     -12.356728     -2.412877      6.367246
  H     -10.136384     -2.363798      7.500088
  H      -8.182925     -3.483797      6.473829
  H      -2.911863     -6.428009      8.628975
  H      -4.075726     -6.385749      7.224552
  H      -4.531964     -5.658343      8.821638
  H      -3.935322     -3.851363      7.426899
  H      -2.038570     -3.380901      6.471755
  H      -0.081577     -4.993164      6.387204
  H      -0.827270     -5.919992      7.703788
  H      -0.985653     -4.927039      9.989244
  H       0.000283     -3.315232     11.627724
  H       1.395640     -1.392235     10.816923
  H       1.794169     -1.102186      8.349311
  H       0.817602     -2.719132      6.727955
  N      -4.411584     -2.763806      5.326868
  H      -3.745815     -2.038029      5.597886
  H      -5.341925     -2.349515      5.328994
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.144960579944
  N      -3.087473     -3.618481      2.537328
  C      -2.674309     -4.544988      1.486469
  C      -2.259484     -5.876209      2.104418
  N      -3.266753     -6.263656      3.119321
  C      -4.504972     -6.788036      2.500381
  C      -5.668979     -6.592656      3.452414
  N      -5.645384     -5.224817      3.954520
  Mo     -3.837716     -4.405018      4.203890
  N      -2.531288     -5.163041      5.489738
  C      -1.854330     -6.401215      5.132575
  C      -2.718423     -7.177267      4.147321
  H      -1.680214     -7.050305      6.009948
  H      -0.853882     -6.211267      4.694149
  H      -3.574719     -7.600168      4.690591
  H      -2.155987     -8.006995      3.683198
  H      -6.605470     -6.815542      2.906515
  H      -5.616261     -7.333938      4.275858
  H      -4.691694     -6.202699      1.589571
  H      -4.383130     -7.847762      2.210705
  H      -1.832636     -4.159823      0.891254
  H      -3.503039     -4.695986      0.770396
  H      -1.303342     -5.736691      2.627893
  H      -2.127466     -6.675509      1.351286
  C       0.122231     -3.016126      3.187583
  N      -1.190399     -2.677673      3.742681
  C      -2.293954     -2.416502      2.780159
  C      -1.841989     -1.668404      1.514140
  C      -3.003942     -1.366573      0.595334
  C      -4.100742     -0.605260      1.032143
  C      -5.201748     -0.380961      0.192232
  C      -5.225837     -0.908024     -1.107140
  C      -4.132697     -1.651019     -1.560970
  C      -3.033694     -1.874023     -0.714316
  C      -7.750026     -6.875012      6.042987
  N      -6.892351     -5.706400      6.029597
  C      -6.771279     -4.881339      4.827916
  C      -8.085580     -4.817829      4.038046
  C      -9.255564     -4.154371      4.731027
  C     -10.511967     -4.180299      4.109901
  C     -11.618517     -3.561661      4.690591
  C     -11.489323     -2.900037      5.913780
  C     -10.246905     -2.867904      6.542588
  C      -9.139009     -3.487643      5.956448
  C      -3.685131     -5.787575      8.119195
  N      -3.154892     -4.458969      7.777986
  C      -2.137921     -4.444493      6.730196
  C      -0.747768     -4.903352      7.250788
  C      -0.146054     -3.941796      8.252762
  C      -0.359088     -4.112400      9.636232
  C       0.174308     -3.204846     10.566373
  C       0.930845     -2.103115     10.125318
  C       1.146307     -1.918458      8.747942
  C       0.610629     -2.829844      7.821797
  H       0.129333     -3.867102      2.472709
  H       0.793368     -3.276075      4.019657
  H       0.560178     -2.145989      2.681014
  H      -1.530075     -3.511097      4.257691
  H      -2.980138     -1.728918      3.299857
  H      -1.080676     -2.239303      0.961381
  H      -1.354405     -0.735237      1.846863
  H      -4.101291     -0.195705      2.047940
  H      -6.050047      0.205206      0.555441
  H      -6.093363     -0.739965     -1.761473
  H      -4.136297     -2.063749     -2.575937
  H      -2.185939     -2.464909     -1.072036
  H      -7.659561     -7.348880      7.025967
  H      -8.798154     -6.575935      5.926432
  H      -7.532480     -7.646242      5.276269
  H      -5.975441     -5.906916      6.409502
  H      -6.563062     -3.859119      5.173768
  H      -7.851462     -4.269046      3.114260
  H      -8.391007     -5.823613      3.713334
  H     -10.618852     -4.696896      3.153929
  H     -12.585104     -3.596513      4.188535
  H     -12.353531     -2.418399      6.373574
  H     -10.132760     -2.359011      7.500473
  H      -8.179504     -3.476233      6.472858
  H      -2.892910     -6.430844      8.598085
  H      -4.097375     -6.364901      7.229129
  H      -4.500514     -5.654178      8.848337
  H      -3.927489     -3.834990      7.438949
  H      -2.033169     -3.377854      6.464147
  H      -0.072949     -4.981699      6.384823
  H      -0.821032     -5.915386      7.692460
  H      -0.960906     -4.964534      9.982876
  H      -0.001692     -3.355947     11.640327
  H       1.349725     -1.393810     10.852143
  H       1.733120     -1.061132      8.387540
  H       0.779309     -2.672821      6.745245
  N      -4.410999     -2.759412      5.311124
  H      -3.747605     -2.026621      5.576261
  H      -5.342258     -2.345139      5.298920
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.145126570696
  N      -3.084417     -3.629687      2.529651
  C      -2.672635     -4.561260      1.481076
  C      -2.258818     -5.891541      2.100580
  N      -3.262533     -6.271714      3.120934
  C      -4.504586     -6.798091      2.510040
  C      -5.663939     -6.597840      3.465838
  N      -5.641480     -5.226666      3.960493
  Mo     -3.831834     -4.410127      4.200119
  N      -2.526703     -5.162357      5.485415
  C      -1.847029     -6.400683      5.131607
  C      -2.711994     -7.181777      4.151243
  H      -1.669768     -7.044199      6.012170
  H      -0.849211     -6.209127      4.688669
  H      -3.565747     -7.606763      4.696259
  H      -2.147887     -8.010829      3.687536
  H      -6.602098     -6.825478      2.925181
  H      -5.605745     -7.334112      4.292748
  H      -4.692107     -6.223166      1.593432
  H      -4.384722     -7.861414      2.231858
  H      -1.833792     -4.175586      0.882794
  H      -3.504157     -4.714218      0.768584
  H      -1.297571     -5.760100      2.617139
  H      -2.139271     -6.693653      1.347683
  C       0.120435     -3.050392      3.176771
  N      -1.183451     -2.679248      3.732409
  C      -2.288388     -2.427109      2.767176
  C      -1.835901     -1.681209      1.502458
  C      -2.999964     -1.361217      0.590393
  C      -4.076003     -0.573845      1.032787
  C      -5.179903     -0.329240      0.201530
  C      -5.227332     -0.862764     -1.094806
  C      -4.155486     -1.632988     -1.553523
  C      -3.053631     -1.876742     -0.715118
  C      -7.746669     -6.876761      6.046937
  N      -6.888801     -5.708767      6.034970
  C      -6.766371     -4.880999      4.835123
  C      -8.079747     -4.812910      4.044251
  C      -9.253220     -4.153478      4.735813
  C     -10.509910     -4.189887      4.116364
  C     -11.618415     -3.570386      4.692699
  C     -11.490809     -2.897643      5.909769
  C     -10.248349     -2.856207      6.537467
  C      -9.138649     -3.477317      5.955852
  C      -3.675233     -5.807841      8.105421
  N      -3.150542     -4.473196      7.779113
  C      -2.137296     -4.444688      6.727703
  C      -0.743034     -4.894386      7.245593
  C      -0.151935     -3.930274      8.251705
  C      -0.362214     -4.113084      9.633664
  C       0.155581     -3.201718     10.568050
  C       0.894647     -2.085020     10.133302
  C       1.108391     -1.888795      8.757772
  C       0.586354     -2.803207      7.826828
  H       0.112679     -3.910198      2.472822
  H       0.790376     -3.308319      4.010691
  H       0.570742     -2.195000      2.655400
  H      -1.533583     -3.499377      4.261801
  H      -2.976024     -1.742591      3.290157
  H      -1.085247     -2.259307      0.942405
  H      -1.335844     -0.755431      1.839857
  H      -4.056983     -0.157881      2.046055
  H      -6.011581      0.277577      0.569243
  H      -6.096110     -0.678392     -1.742858
  H      -4.177514     -2.050693     -2.566124
  H      -2.222688     -2.488550     -1.077531
  H      -7.666187     -7.345611      7.033350
  H      -8.793354     -6.577181      5.919490
  H      -7.522727     -7.652024      5.286236
  H      -5.969043     -5.910115      6.409759
  H      -6.554517     -3.860654      5.183420
  H      -7.845703     -4.251948      3.127171
  H      -8.381243     -5.815254      3.706988
  H     -10.615066     -4.715399      3.165199
  H     -12.585385     -3.613771      4.192326
  H     -12.356063     -2.414072      6.365978
  H     -10.136607     -2.339120      7.491080
  H      -8.179673     -3.458848      6.471638
  H      -2.870966     -6.461776      8.545893
  H      -4.112549     -6.362089      7.214635
  H      -4.467584     -5.691955      8.861053
  H      -3.924896     -3.843653      7.454955
  H      -2.038149     -3.376847      6.466038
  H      -0.065088     -4.968289      6.381530
  H      -0.808422     -5.907944      7.684379
  H      -0.948421     -4.978926      9.975252
  H      -0.019766     -3.361397     11.640515
  H       1.301182     -1.372788     10.863748
  H       1.683643     -1.020812      8.403514
  H       0.751029     -2.636930      6.750798
  N      -4.406864     -2.761702      5.305356
  H      -3.743962     -2.035054      5.581723
  H      -5.333978     -2.338864      5.271969
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.145216837771
  N      -3.082757     -3.628994      2.524645
  C      -2.673196     -4.562460      1.477121
  C      -2.260727     -5.892130      2.097775
  N      -3.264450     -6.269657      3.118827
  C      -4.508136     -6.794947      2.510173
  C      -5.665700     -6.594245      3.467872
  N      -5.643135     -5.222557      3.961485
  Mo     -3.831863     -4.407512      4.197818
  N      -2.528956     -5.160566      5.485148
  C      -1.848100     -6.398156      5.129296
  C      -2.713653     -7.179582      4.149863
  H      -1.668955     -7.041576      6.009344
  H      -0.851552     -6.204915      4.684489
  H      -3.566646     -7.606095      4.694665
  H      -2.148444     -8.007882      3.685979
  H      -6.604297     -6.823128      2.928742
  H      -5.605113     -7.329618      4.295209
  H      -4.695658     -6.220892      1.593078
  H      -4.390922     -7.858927      2.232799
  H      -1.834955     -4.178035      0.876995
  H      -3.505775     -4.716035      0.765815
  H      -1.298368     -5.763950      2.613244
  H      -2.144061     -6.694930      1.345069
  C       0.117421     -3.045407      3.173192
  N      -1.186756     -2.671079      3.726469
  C      -2.288546     -2.423810      2.757915
  C      -1.834579     -1.685249      1.489603
  C      -2.996944     -1.363064      0.576453
  C      -4.067307     -0.565342      1.014036
  C      -5.167791     -0.314797      0.179591
  C      -5.217537     -0.853413     -1.114723
  C      -4.151698     -1.635294     -1.567872
  C      -3.052980     -1.884685     -0.726552
  C      -7.735586     -6.868233      6.063609
  N      -6.881635     -5.696430      6.043465
  C      -6.765707     -4.875445      4.838372
  C      -8.081535     -4.817132      4.051133
  C      -9.256236     -4.159948      4.741056
  C     -10.513703     -4.206077      4.123585
  C     -11.624154     -3.589075      4.697848
  C     -11.497543     -2.909074      5.910850
  C     -10.254188     -2.858001      6.536615
  C      -9.142639     -3.476948      5.957098
  C      -3.677056     -5.784211      8.112728
  N      -3.147397     -4.455889      7.776094
  C      -2.134334     -4.440253      6.724818
  C      -0.744221     -4.898140      7.246210
  C      -0.152691     -3.940142      8.258830
  C      -0.339462     -4.148745      9.640607
  C       0.177131     -3.244511     10.582788
  C       0.890930     -2.109094     10.156116
  C       1.081680     -1.887283      8.781046
  C       0.561594     -2.795083      7.842038
  H       0.109765     -3.908223      2.473258
  H       0.786908     -3.299931      4.008631
  H       0.568288     -2.191719      2.648714
  H      -1.536919     -3.489378      4.260323
  H      -2.978371     -1.737259      3.275131
  H      -1.085815     -2.268384      0.931989
  H      -1.329536     -0.760314      1.821717
  H      -4.045952     -0.146138      2.025953
  H      -5.995252      0.300409      0.543124
  H      -6.083846     -0.664402     -1.765560
  H      -4.176456     -2.058125     -2.578485
  H      -2.226581     -2.505160     -1.084554
  H      -7.652357     -7.329850      7.052895
  H      -8.783038     -6.573354      5.934979
  H      -7.509143     -7.647652      5.308371
  H      -5.959785     -5.898016      6.412457
  H      -6.555335     -3.852610      5.180223
  H      -7.853159     -4.259391      3.130632
  H      -8.378404     -5.823101      3.720422
  H     -10.617971     -4.737258      3.175475
  H     -12.591797     -3.640447      4.199168
  H     -12.364100     -2.427164      6.365635
  H     -10.143261     -2.335211      7.487079
  H      -8.182459     -3.451184      6.471305
  H      -2.870442     -6.440703      8.546865
  H      -4.125437     -6.341268      7.228814
  H      -4.461861     -5.658862      8.875907
  H      -3.918839     -3.826386      7.449589
  H      -2.027458     -3.374550      6.457961
  H      -0.063899     -4.973522      6.384136
  H      -0.815585     -5.912463      7.683001
  H      -0.906105     -5.029506      9.975934
  H       0.019147     -3.424378     11.654765
  H       1.295760     -1.401334     10.892303
  H       1.637007     -1.004243      8.433545
  H       0.706842     -2.607679      6.766759
  N      -4.407102     -2.754125      5.294230
  H      -3.746708     -2.021335      5.564930
  H      -5.337877     -2.340029      5.269338
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.145465464643
  N      -3.073484     -3.633758      2.514002
  C      -2.668352     -4.571786      1.469746
  C      -2.261634     -5.900583      2.094129
  N      -3.266621     -6.270080      3.116681
  C      -4.514025     -6.793324      2.512867
  C      -5.667951     -6.590240      3.474406
  N      -5.644914     -5.216917      3.964818
  Mo     -3.828735     -4.406345      4.193320
  N      -2.529855     -5.158219      5.485541
  C      -1.849060     -6.396967      5.128306
  C      -2.715995     -7.179295      4.150783
  H      -1.668587     -7.039074      6.008720
  H      -0.854232     -6.203249      4.680544
  H      -3.567819     -7.608338      4.694835
  H      -2.148440     -8.006613      3.687723
  H      -6.607473     -6.823084      2.939024
  H      -5.601117     -7.322700      4.303449
  H      -4.700790     -6.221070      1.594399
  H      -4.404065     -7.858994      2.237371
  H      -1.829780     -4.191337      0.867140
  H      -3.501853     -4.725983      0.759337
  H      -1.297213     -5.781112      2.608025
  H      -2.151623     -6.705535      1.342605
  C       0.110727     -3.057843      3.166972
  N      -1.189539     -2.663019      3.714628
  C      -2.283651     -2.422948      2.741512
  C      -1.829113     -1.697665      1.466064
  C      -2.990936     -1.366277      0.557250
  C      -4.038637     -0.535342      0.987500
  C      -5.133606     -0.264843      0.151648
  C      -5.200782     -0.818275     -1.135567
  C      -4.158819     -1.637044     -1.579284
  C      -3.064697     -1.905603     -0.737378
  C      -7.725363     -6.850269      6.084468
  N      -6.875665     -5.672469      6.056851
  C      -6.763427     -4.862952      4.843633
  C      -8.081399     -4.815393      4.059886
  C      -9.258741     -4.165162      4.747771
  C     -10.518239     -4.234334      4.136614
  C     -11.633318     -3.626370      4.709074
  C     -11.508772     -2.932263      5.914020
  C     -10.263034     -2.857866      6.533320
  C      -9.147084     -3.468538      5.955668
  C      -3.673420     -5.765351      8.118216
  N      -3.140133     -4.442214      7.775884
  C      -2.130268     -4.435121      6.721693
  C      -0.741113     -4.894757      7.241258
  C      -0.156240     -3.944996      8.265973
  C      -0.293554     -4.202686      9.644984
  C       0.213960     -3.307513     10.600861
  C       0.868952     -2.132822     10.190071
  C       1.011871     -1.862880      8.817748
  C       0.501501     -2.762164      7.864856
  H       0.094542     -3.931712      2.481376
  H       0.779109     -3.305193      4.005745
  H       0.568248     -2.214752      2.630359
  H      -1.545221     -3.468675      4.266402
  H      -2.979037     -1.733618      3.246937
  H      -1.087406     -2.291114      0.909550
  H      -1.309731     -0.776721      1.785728
  H      -4.001712     -0.106652      1.994806
  H      -5.943475      0.377499      0.508009
  H      -6.062870     -0.612859     -1.788405
  H      -4.199828     -2.074371     -2.583241
  H      -2.256357     -2.553202     -1.087742
  H      -7.642837     -7.301935      7.079111
  H      -8.773790     -6.560707      5.948787
  H      -7.491291     -7.635674      5.338321
  H      -5.951777     -5.880269      6.418914
  H      -6.551015     -3.837692      5.176686
  H      -7.859933     -4.260291      3.136087
  H      -8.370131     -5.826421      3.736961
  H     -10.620645     -4.777125      3.194961
  H     -12.602658     -3.697199      4.215952
  H     -12.378333     -2.457048      6.368179
  H     -10.153746     -2.323912      7.477502
  H      -8.183590     -3.424952      6.464526
  H      -2.859422     -6.429160      8.525818
  H      -4.143437     -6.318085      7.243494
  H      -4.438831     -5.636714      8.901255
  H      -3.909394     -3.812494      7.450536
  H      -2.022726     -3.371546      6.449462
  H      -0.061251     -4.962830      6.378258
  H      -0.809737     -5.911309      7.672536
  H      -0.814504     -5.115129      9.967150
  H       0.092008     -3.525848     11.670332
  H       1.265906     -1.429883     10.935763
  H       1.521830     -0.948916      8.483551
  H       0.606528     -2.535523      6.792541
  N      -4.402700     -2.745844      5.275808
  H      -3.745128     -2.007568      5.544452
  H      -5.335519     -2.337862      5.255000
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.145637877274
  N      -3.063101     -3.641985      2.506062
  C      -2.663686     -4.583693      1.464150
  C      -2.263001     -5.912050      2.092219
  N      -3.268034     -6.272954      3.117722
  C      -4.518040     -6.795601      2.518964
  C      -5.668503     -6.588910      3.483796
  N      -5.645143     -5.214125      3.969382
  Mo     -3.825028     -4.406125      4.189125
  N      -2.528989     -5.155189      5.485766
  C      -1.849094     -6.395586      5.129598
  C      -2.717115     -7.179992      4.154805
  H      -1.668202     -7.035543      6.011236
  H      -0.855202     -6.202734      4.679819
  H      -3.568230     -7.609297      4.699458
  H      -2.148547     -8.007619      3.693448
  H      -6.609222     -6.826058      2.952911
  H      -5.595972     -7.317860      4.315224
  H      -4.704838     -6.225702      1.598953
  H      -4.413343     -7.862608      2.246125
  H      -1.824193     -4.208382      0.859324
  H      -3.498290     -4.737223      0.754579
  H      -1.296573     -5.799194      2.603866
  H      -2.159788     -6.719760      1.342726
  C       0.105461     -3.080842      3.162109
  N      -1.188298     -2.660207      3.704848
  C      -2.277008     -2.426792      2.728321
  C      -1.822094     -1.711662      1.447653
  C      -2.985224     -1.367883      0.546122
  C      -4.005461     -0.501552      0.972760
  C      -5.097770     -0.209215      0.140438
  C      -5.189999     -0.777015     -1.138848
  C      -4.176903     -1.634274     -1.577275
  C      -3.084801     -1.924362     -0.739455
  C      -7.719980     -6.839093      6.095887
  N      -6.873623     -5.657191      6.066639
  C      -6.761258     -4.854659      4.848571
  C      -8.079346     -4.811801      4.064595
  C      -9.261224     -4.168242      4.749668
  C     -10.521797     -4.260266      4.143601
  C     -11.642625     -3.660055      4.712475
  C     -11.522534     -2.950938      5.908978
  C     -10.275641     -2.853562      6.523228
  C      -9.154023     -3.456764      5.949077
  C      -3.668930     -5.759033      8.118197
  N      -3.134261     -4.437202      7.777223
  C      -2.127644     -4.430720      6.720257
  C      -0.736774     -4.887744      7.237065
  C      -0.158377     -3.942659      8.269710
  C      -0.248142     -4.239292      9.644318
  C       0.251924     -3.349815     10.609181
  C       0.851688     -2.142353     10.211145
  C       0.948135     -1.834006      8.843024
  C       0.445887     -2.727877      7.881154
  H       0.075633     -3.966062      2.492221
  H       0.773093     -3.322445      4.003044
  H       0.571855     -2.252037      2.610949
  H      -1.551805     -3.449129      4.276805
  H      -2.976489     -1.735485      3.224751
  H      -1.089362     -2.314929      0.889428
  H      -1.288711     -0.795829      1.758135
  H      -3.946768     -0.061988      1.974418
  H      -5.885521      0.462421      0.492627
  H      -6.048844     -0.552430     -1.789940
  H      -4.239292     -2.084372     -2.574295
  H      -2.298224     -2.600176     -1.085746
  H      -7.638386     -7.285985      7.092190
  H      -8.768097     -6.553150      5.955923
  H      -7.480748     -7.626617      5.354450
  H      -5.948881     -5.869417      6.424070
  H      -6.546140     -3.828756      5.177559
  H      -7.859872     -4.256754      3.140261
  H      -8.361727     -5.825384      3.743666
  H     -10.620556     -4.815144      3.208623
  H     -12.612660     -3.749435      4.223408
  H     -12.396217     -2.481388      6.360918
  H     -10.169814     -2.307552      7.460813
  H      -8.188902     -3.394459      6.453299
  H      -2.848201     -6.431795      8.494992
  H      -4.161585     -6.301500      7.250008
  H      -4.413515     -5.634903      8.921698
  H      -3.902239     -3.806657      7.457164
  H      -2.023806     -3.367129      6.446129
  H      -0.057750     -4.947792      6.372724
  H      -0.799848     -5.906783      7.663454
  H      -0.726032     -5.178218      9.956038
  H       0.165879     -3.599246     11.675055
  H       1.242295     -1.442384     10.962854
  H       1.415383     -0.894244      8.519408
  H       0.513027     -2.470580      6.812940
  N      -4.397883     -2.738995      5.259344
  H      -3.741956     -1.999920      5.531556
  H      -5.330579     -2.330978      5.234565
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.145787313881
  N      -3.053444     -3.652043      2.499765
  C      -2.658751     -4.596853      1.460100
  C      -2.263562     -5.924988      2.091891
  N      -3.268579     -6.278258      3.120113
  C      -4.520024     -6.801750      2.525487
  C      -5.668130     -6.591586      3.492391
  N      -5.645073     -5.215246      3.972454
  Mo     -3.822396     -4.407614      4.184955
  N      -2.528448     -5.152492      5.485951
  C      -1.849385     -6.394660      5.132909
  C      -2.717113     -7.182177      4.160380
  H      -1.669145     -7.032001      6.016523
  H      -0.855522     -6.202947      4.682784
  H      -3.567858     -7.611364      4.705564
  H      -2.147229     -8.010224      3.701541
  H      -6.609731     -6.833396      2.965377
  H      -5.590860     -7.316927      4.326546
  H      -4.707288     -6.234032      1.604013
  H      -4.418697     -7.869808      2.255158
  H      -1.817631     -4.226952      0.853926
  H      -3.493790     -4.749551      0.750456
  H      -1.295795     -5.816392      2.602027
  H      -2.165382     -6.735538      1.344898
  C       0.099501     -3.116487      3.162550
  N      -1.185443     -2.663908      3.699358
  C      -2.268998     -2.434273      2.719708
  C      -1.812049     -1.726316      1.436037
  C      -2.976262     -1.366913      0.543096
  C      -3.965245     -0.464039      0.967718
  C      -5.056346     -0.148895      0.141976
  C      -5.179105     -0.731202     -1.128074
  C      -4.198291     -1.627125     -1.563233
  C      -3.106603     -1.939479     -0.732539
  C      -7.724685     -6.832284      6.094749
  N      -6.878447     -5.648702      6.070335
  C      -6.760224     -4.849884      4.849985
  C      -8.076849     -4.804979      4.063521
  C      -9.261793     -4.168579      4.748619
  C     -10.524042     -4.279111      4.149061
  C     -11.648717     -3.686966      4.718177
  C     -11.530625     -2.967639      5.908629
  C     -10.281989     -2.851751      6.516461
  C      -9.156596     -3.446866      5.941940
  C      -3.662982     -5.772191      8.112650
  N      -3.131849     -4.446692      7.782262
  C      -2.129842     -4.428959      6.720746
  C      -0.733003     -4.874619      7.230171
  C      -0.161409     -3.929891      8.266576
  C      -0.211831     -4.251618      9.637194
  C       0.280657     -3.362624     10.606320
  C       0.833219     -2.130831     10.215775
  C       0.891410     -1.797856      8.851223
  C       0.397528     -2.691421      7.885245
  H       0.050907     -4.014334      2.510957
  H       0.766158     -3.353353      4.005806
  H       0.577750     -2.305913      2.594396
  H      -1.559600     -3.432940      4.292488
  H      -2.971198     -1.740943      3.209025
  H      -1.089251     -2.338780      0.874709
  H      -1.264740     -0.817029      1.740219
  H      -3.880859     -0.013379      1.962624
  H      -5.819027      0.552619      0.491329
  H      -6.036309     -0.487287     -1.774901
  H      -4.286038     -2.089630     -2.552532
  H      -2.344550     -2.643873     -1.076349
  H      -7.647471     -7.279146      7.091593
  H      -8.772102     -6.546443      5.949236
  H      -7.480635     -7.619425      5.354815
  H      -5.954661     -5.866600      6.427410
  H      -6.540500     -3.824907      5.178627
  H      -7.856099     -4.246537      3.141636
  H      -8.355817     -5.818552      3.739291
  H     -10.621178     -4.842504      3.219049
  H     -12.619891     -3.791270      4.234248
  H     -12.407033     -2.504479      6.361348
  H     -10.177626     -2.297718      7.449417
  H      -8.189377     -3.369724      6.440989
  H      -2.835017     -6.453906      8.454179
  H      -4.176977     -6.298974      7.247461
  H      -4.386683     -5.661640      8.936904
  H      -3.901980     -3.815435      7.471804
  H      -2.038248     -3.363772      6.449224
  H      -0.057931     -4.923382      6.361937
  H      -0.783659     -5.895850      7.652349
  H      -0.653248     -5.210021      9.942655
  H       0.224682     -3.632454     11.669079
  H       1.217379     -1.430050     10.969975
  H       1.322199     -0.839039      8.533774
  H       0.434651     -2.415001      6.820383
  N      -4.394143     -2.737255      5.248096
  H      -3.738719     -1.999631      5.527071
  H      -5.324433     -2.325432      5.213662
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.145931485631
  N      -3.044794     -3.661330      2.495830
  C      -2.654386     -4.608392      1.457915
  C      -2.265219     -5.937060      2.092581
  N      -3.270265     -6.283308      3.123149
  C      -4.522297     -6.807500      2.531338
  C      -5.668667     -6.594607      3.499646
  N      -5.645764     -5.217366      3.974978
  Mo     -3.821405     -4.408629      4.181076
  N      -2.529302     -5.149446      5.486386
  C      -1.851726     -6.393547      5.137117
  C      -2.718652     -7.183999      4.166351
  H      -1.673129     -7.028535      6.022732
  H      -0.857184     -6.203502      4.687778
  H      -3.569541     -7.612204      4.712098
  H      -2.147939     -8.012895      3.710267
  H      -6.611016     -6.840304      2.975933
  H      -5.587796     -7.317151      4.336001
  H      -4.710268     -6.240349      1.609438
  H      -4.423076     -7.875905      2.261846
  H      -1.810533     -4.244481      0.851612
  H      -3.489046     -4.759137      0.747084
  H      -1.296693     -5.831682      2.601794
  H      -2.171182     -6.750095      1.348015
  C       0.093308     -3.153879      3.168092
  N      -1.182354     -2.670315      3.698150
  C      -2.260642     -2.442310      2.715457
  C      -1.799598     -1.740011      1.430104
  C      -2.963901     -1.363958      0.545078
  C      -3.920672     -0.425999      0.967866
  C      -5.010982     -0.088753      0.149780
  C      -5.165576     -0.684507     -1.110296
  C      -4.217808     -1.616954     -1.542739
  C      -3.126191     -1.950897     -0.720228
  C      -7.731627     -6.828290      6.089587
  N      -6.885650     -5.643295      6.072299
  C      -6.760627     -4.847111      4.850245
  C      -8.075452     -4.799182      4.060310
  C      -9.264311     -4.170184      4.745470
  C     -10.528182     -4.300922      4.153317
  C     -11.657376     -3.717594      4.722992
  C     -11.542165     -2.987150      5.906885
  C     -10.291898     -2.850883      6.507343
  C      -9.162030     -3.436902      5.932061
  C      -3.659394     -5.790567      8.105707
  N      -3.132475     -4.460022      7.788501
  C      -2.134627     -4.428510      6.722904
  C      -0.731653     -4.862730      7.225450
  C      -0.163613     -3.915466      8.260624
  C      -0.178723     -4.251404      9.628551
  C       0.311104     -3.359715     10.596291
  C       0.825165     -2.111089     10.206157
  C       0.848635     -1.764161      8.843741
  C       0.358474     -2.660502      7.879529
  H       0.024890     -4.062817      2.534508
  H       0.758060     -3.387379      4.013490
  H       0.583852     -2.362488      2.583938
  H      -1.567632     -3.418135      4.311299
  H      -2.964343     -1.746577      3.198585
  H      -1.086512     -2.361162      0.865898
  H      -1.239552     -0.837554      1.729996
  H      -3.809619      0.035497      1.955211
  H      -5.747650      0.641486      0.496391
  H      -6.021184     -0.421671     -1.751965
  H      -4.331442     -2.090349     -2.524011
  H      -2.388920     -2.682008     -1.062162
  H      -7.654799     -7.279665      7.084073
  H      -8.778585     -6.542147      5.944188
  H      -7.485912     -7.611482      5.346496
  H      -5.963498     -5.866269      6.430199
  H      -6.536840     -3.823221      5.179496
  H      -7.852156     -4.237270      3.141240
  H      -8.351612     -5.812202      3.731606
  H     -10.623213     -4.873555      3.228725
  H     -12.629560     -3.837889      4.244668
  H     -12.422005     -2.531159      6.360560
  H     -10.189499     -2.287895      7.435173
  H      -8.193195     -3.343031      6.425030
  H      -2.826621     -6.479579      8.418441
  H      -4.189419     -6.302484      7.241343
  H      -4.367642     -5.695085      8.944780
  H      -3.905820     -3.829103      7.487149
  H      -2.056250     -3.360912      6.456040
  H      -0.060620     -4.903529      6.353549
  H      -0.771686     -5.884933      7.646280
  H      -0.590937     -5.223140      9.933603
  H       0.282723     -3.641597     11.657115
  H       1.206607     -1.407322     10.958513
  H       1.249199     -0.792092      8.526697
  H       0.369890     -2.373976      6.816775
  N      -4.390672     -2.735586      5.238964
  H      -3.734839     -2.001745      5.526606
  H      -5.318291     -2.318176      5.196752
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.146104764460
  N      -3.037856     -3.668748      2.493301
  C      -2.649437     -4.616647      1.456694
  C      -2.267045     -5.947315      2.092796
  N      -3.272846     -6.287958      3.124417
  C      -4.524280     -6.812964      2.532867
  C      -5.670654     -6.599231      3.501142
  N      -5.648093     -5.221506      3.973040
  Mo     -3.823241     -4.409821      4.174818
  N      -2.533986     -5.146674      5.485740
  C      -1.856762     -6.391805      5.140281
  C      -2.721550     -7.185380      4.170293
  H      -1.679825     -7.025262      6.027470
  H      -0.860989     -6.202476      4.693084
  H      -3.573119     -7.612068      4.716326
  H      -2.150090     -8.015226      3.717235
  H      -6.613208     -6.847934      2.979047
  H      -5.587922     -7.320392      4.338897
  H      -4.713187     -6.243559      1.612174
  H      -4.424865     -7.880748      2.261358
  H      -1.800713     -4.258631      0.853329
  H      -3.481725     -4.764031      0.741955
  H      -1.298623     -5.844169      2.602564
  H      -2.175665     -6.762077      1.350111
  C       0.090711     -3.172954      3.181943
  N      -1.182445     -2.674054      3.701868
  C      -2.254867     -2.448167      2.714757
  C      -1.786830     -1.750621      1.428973
  C      -2.949241     -1.362922      0.546701
  C      -3.879559     -0.396053      0.964361
  C      -4.968241     -0.042880      0.150903
  C      -5.148257     -0.652162     -1.099009
  C      -4.227590     -1.614363     -1.525882
  C      -3.136839     -1.963517     -0.708581
  C      -7.738834     -6.822575      6.082756
  N      -6.893679     -5.635959      6.071319
  C      -6.762647     -4.845106      4.845085
  C      -8.077076     -4.794761      4.053937
  C      -9.267057     -4.171466      4.742686
  C     -10.534798     -4.320866      4.163030
  C     -11.665557     -3.745301      4.738070
  C     -11.548096     -3.004289      5.915131
  C     -10.293919     -2.849119      6.503105
  C      -9.162574     -3.426796      5.922217
  C      -3.661551     -5.807389      8.101996
  N      -3.139738     -4.471950      7.792671
  C      -2.143836     -4.428801      6.724478
  C      -0.737250     -4.854821      7.222547
  C      -0.169540     -3.904853      8.254965
  C      -0.140979     -4.254220      9.619012
  C       0.352580     -3.360221     10.583267
  C       0.825269     -2.095323     10.192558
  C       0.804617     -1.734749      8.833398
  C       0.312463     -2.633488      7.873175
  H       0.013699     -4.090344      2.561636
  H       0.752506     -3.400971      4.031012
  H       0.588167     -2.393687      2.587612
  H      -1.575768     -3.404044      4.330497
  H      -2.961095     -1.750315      3.190779
  H      -1.079222     -2.378549      0.865459
  H      -1.219572     -0.852258      1.726463
  H      -3.747096      0.076962      1.943732
  H      -5.683086      0.711405      0.492080
  H      -6.001599     -0.375291     -1.737681
  H      -4.361512     -2.098042     -2.499307
  H      -2.419452     -2.715967     -1.046582
  H      -7.654736     -7.283055      7.072778
  H      -8.787247     -6.536010      5.946258
  H      -7.496204     -7.598319      5.330925
  H      -5.972405     -5.862407      6.429696
  H      -6.535196     -3.821157      5.171980
  H      -7.852625     -4.231318      3.136251
  H      -8.353093     -5.807126      3.722839
  H     -10.632019     -4.902413      3.244217
  H     -12.640520     -3.880188      4.269253
  H     -12.429165     -2.555164      6.373465
  H     -10.189253     -2.277725      7.425616
  H      -8.190380     -3.317697      6.405770
  H      -2.828656     -6.497063      8.411365
  H      -4.190528     -6.315383      7.234543
  H      -4.370577     -5.720772      8.940970
  H      -3.916976     -3.843545      7.493868
  H      -2.076378     -3.359318      6.462411
  H      -0.069397     -4.891068      6.347878
  H      -0.770852     -5.877102      7.643047
  H      -0.521571     -5.238703      9.925099
  H       0.359861     -3.654126     11.641062
  H       1.208847     -1.389105     10.941520
  H       1.172057     -0.749606      8.515644
  H       0.292115     -2.337301      6.813312
  N      -4.387817     -2.733180      5.226407
  H      -3.732225     -2.001863      5.519406
  H      -5.316007     -2.316708      5.193774
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.146283528479
  N      -3.035579     -3.672690      2.490407
  C      -2.647735     -4.621223      1.454520
  C      -2.270924     -5.953948      2.090832
  N      -3.277438     -6.291347      3.122828
  C      -4.528559     -6.815924      2.530758
  C      -5.674882     -6.601943      3.498877
  N      -5.651518     -5.224417      3.969155
  Mo     -3.827174     -4.409760      4.167538
  N      -2.541651     -5.145392      5.482633
  C      -1.864775     -6.391538      5.140403
  C      -2.727771     -7.186854      4.170508
  H      -1.689661     -7.023884      6.028751
  H      -0.867920     -6.203086      4.695204
  H      -3.580360     -7.611791      4.716477
  H      -2.156300     -8.017849      3.719632
  H      -6.617658     -6.851063      2.977401
  H      -5.592508     -7.323063      4.336942
  H      -4.718178     -6.244508      1.611379
  H      -4.428021     -7.882964      2.257474
  H      -1.794983     -4.267737      0.854093
  H      -3.477861     -4.765173      0.736517
  H      -1.302526     -5.852591      2.600976
  H      -2.182072     -6.769349      1.348728
  C       0.089560     -3.189273      3.200340
  N      -1.182646     -2.677655      3.708254
  C      -2.249796     -2.453494      2.714649
  C      -1.770160     -1.759306      1.431227
  C      -2.927012     -1.358024      0.547516
  C      -3.835317     -0.368275      0.960356
  C      -4.922775     -0.002483      0.150565
  C      -5.123735     -0.622340     -1.090815
  C      -4.224575     -1.606712     -1.513269
  C      -3.134666     -1.967901     -0.699920
  C      -7.739418     -6.818969      6.081972
  N      -6.895763     -5.631042      6.071265
  C      -6.765004     -4.845180      4.840594
  C      -8.081177     -4.796653      4.051645
  C      -9.271690     -4.177903      4.744838
  C     -10.543874     -4.347350      4.180603
  C     -11.675127     -3.777107      4.761184
  C     -11.553839     -3.021521      5.928461
  C     -10.295163     -2.846215      6.501082
  C      -9.163486     -3.418216      5.914601
  C      -3.665728     -5.823023      8.098849
  N      -3.150283     -4.483559      7.794222
  C      -2.155311     -4.431279      6.724466
  C      -0.747112     -4.851788      7.221174
  C      -0.178296     -3.896705      8.247648
  C      -0.114287     -4.251011      9.609124
  C       0.383687     -3.352041     10.566806
  C       0.824476     -2.076880     10.171501
  C       0.767468     -1.711095      8.814371
  C       0.271237     -2.614396      7.861392
  H       0.009606     -4.111880      2.588128
  H       0.744642     -3.413679      4.054993
  H       0.595200     -2.419969      2.601079
  H      -1.583611     -3.393737      4.346680
  H      -2.956857     -1.753059      3.185416
  H      -1.067618     -2.393942      0.869470
  H      -1.196676     -0.866297      1.732049
  H      -3.686469      0.113672      1.932858
  H      -5.620224      0.769934      0.487352
  H      -5.976457     -0.335701     -1.726539
  H      -4.374825     -2.098124     -2.480463
  H      -2.434119     -2.737302     -1.034885
  H      -7.641849     -7.288548      7.066071
  H      -8.789690     -6.532925      5.961503
  H      -7.504913     -7.586813      5.319835
  H      -5.973802     -5.858548      6.426238
  H      -6.537140     -3.820125      5.163421
  H      -7.859099     -4.231519      3.134403
  H      -8.356348     -5.808625      3.718791
  H     -10.644582     -4.940748      3.269787
  H     -12.653485     -3.927522      4.304235
  H     -12.435425     -2.577114      6.391161
  H     -10.187120     -2.263305      7.415980
  H      -8.187993     -3.293163      6.386784
  H      -2.832316     -6.509963      8.413986
  H      -4.189144     -6.331191      7.227450
  H      -4.380456     -5.740808      8.933766
  H      -3.932137     -3.859300      7.496147
  H      -2.094473     -3.360135      6.467722
  H      -0.079726     -4.889009      6.346024
  H      -0.778495     -5.872699      7.644553
  H      -0.470113     -5.243647      9.919836
  H       0.419826     -3.650647     11.623020
  H       1.211074     -1.366921     10.915198
  H       1.108973     -0.717702      8.492540
  H       0.223394     -2.314465      6.803368
  N      -4.384848     -2.728784      5.214865
  H      -3.728285     -1.999008      5.508444
  H      -5.314573     -2.314083      5.197430
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.146453526390
  N      -3.036329     -3.673715      2.489166
  C      -2.646571     -4.623203      1.454509
  C      -2.274245     -5.957332      2.091390
  N      -3.283223     -6.293505      3.121195
  C      -4.533207     -6.817314      2.526390
  C      -5.680713     -6.604160      3.492879
  N      -5.656773     -5.227189      3.963556
  Mo     -3.834054     -4.408726      4.161808
  N      -2.553484     -5.145013      5.481120
  C      -1.876535     -6.392003      5.142010
  C      -2.737328     -7.188137      4.170972
  H      -1.703557     -7.023445      6.031549
  H      -0.878537     -6.204367      4.699113
  H      -3.591622     -7.611273      4.715649
  H      -2.165728     -8.020358      3.722565
  H      -6.622969     -6.852219      2.969939
  H      -5.600689     -7.326293      4.330388
  H      -4.722203     -6.244214      1.607991
  H      -4.430813     -7.883746      2.251571
  H      -1.790417     -4.272698      0.857422
  H      -3.474255     -4.764830      0.733238
  H      -1.306887     -5.856744      2.603707
  H      -2.185367     -6.772838      1.349335
  C       0.086915     -3.202452      3.222954
  N      -1.185489     -2.679642      3.718572
  C      -2.247007     -2.456949      2.717060
  C      -1.753316     -1.765507      1.437530
  C      -2.902265     -1.351512      0.548256
  C      -3.792979     -0.342695      0.953799
  C      -4.876496      0.033707      0.143537
  C      -5.091287     -0.594987     -1.091003
  C      -4.209182     -1.597535     -1.506798
  C      -3.122923     -1.968790     -0.693179
  C      -7.740770     -6.816937      6.082647
  N      -6.897635     -5.628579      6.069480
  C      -6.769494     -4.846750      4.835047
  C      -8.088096     -4.800983      4.049611
  C      -9.277928     -4.186655      4.748393
  C     -10.554520     -4.373732      4.199920
  C     -11.684895     -3.808620      4.787619
  C     -11.558374     -3.040634      5.946252
  C     -10.295145     -2.847663      6.503153
  C      -9.164569     -3.414410      5.909630
  C      -3.671215     -5.837696      8.098658
  N      -3.162951     -4.494090      7.796763
  C      -2.169765     -4.433888      6.724913
  C      -0.759851     -4.849954      7.218668
  C      -0.187075     -3.888905      8.237543
  C      -0.086971     -4.246119      9.595837
  C       0.419084     -3.342297     10.545281
  C       0.831117     -2.059012     10.144832
  C       0.736906     -1.689990      8.790560
  C       0.232945     -2.597810      7.846126
  H       0.006947     -4.129100      2.616404
  H       0.734804     -3.423806      4.084054
  H       0.600715     -2.440654      2.620783
  H      -1.593504     -3.386154      4.363054
  H      -2.954661     -1.753233      3.182448
  H      -1.054102     -2.406679      0.879161
  H      -1.174713     -0.877850      1.744693
  H      -3.633424      0.147334      1.920660
  H      -5.559851      0.821272      0.474294
  H      -5.941150     -0.300412     -1.726653
  H      -4.369710     -2.095031     -2.469194
  H      -2.435827     -2.752294     -1.023500
  H      -7.632383     -7.292237      7.063473
  H      -8.793064     -6.530855      5.974826
  H      -7.513440     -7.580101      5.313397
  H      -5.974045     -5.856355      6.420426
  H      -6.542564     -3.820166      5.153549
  H      -7.870069     -4.233018      3.133028
  H      -8.362374     -5.812389      3.714750
  H     -10.659712     -4.977407      3.296329
  H     -12.666761     -3.972916      4.343193
  H     -12.439356     -2.600841      6.414465
  H     -10.182718     -2.255122      7.411427
  H      -8.185636     -3.275870      6.370691
  H      -2.836941     -6.519359      8.423058
  H      -4.185991     -6.348257      7.223475
  H      -4.392821     -5.758937      8.928015
  H      -3.949248     -3.873309      7.499576
  H      -2.114189     -3.361927      6.472628
  H      -0.094242     -4.890601      6.342193
  H      -0.788905     -5.869061      7.645818
  H      -0.419606     -5.245341      9.911682
  H       0.484594     -3.643542     11.599285
  H       1.223848     -1.345843     10.882368
  H       1.055031     -0.690164      8.463960
  H       0.156033     -2.295150      6.790434
  N      -4.387353     -2.724038      5.205330
  H      -3.731085     -1.993135      5.496038
  H      -5.319807     -2.315934      5.206690
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.146629782783
  N      -3.037335     -3.673884      2.488216
  C      -2.644941     -4.624436      1.454826
  C      -2.277024     -5.959710      2.092217
  N      -3.289486     -6.295520      3.118614
  C      -4.538199     -6.817488      2.519807
  C      -5.687293     -6.605622      3.484230
  N      -5.661984     -5.229941      3.957504
  Mo     -3.840980     -4.408041      4.156810
  N      -2.565245     -5.146447      5.479489
  C      -1.889579     -6.395067      5.143423
  C      -2.748779     -7.190379      4.170434
  H      -1.720019     -7.025916      6.034063
  H      -0.890091     -6.209577      4.703176
  H      -3.605398     -7.611219      4.713211
  H      -2.177682     -8.024228      3.724325
  H      -6.628862     -6.850850      2.958745
  H      -5.610930     -7.329925      4.320208
  H      -4.725540     -6.242255      1.602494
  H      -4.434371     -7.883216      2.242924
  H      -1.785620     -4.276188      0.861200
  H      -3.470093     -4.763889      0.730437
  H      -1.311272     -5.859846      2.607551
  H      -2.186901     -6.774811      1.349811
  C       0.084017     -3.219807      3.243561
  N      -1.187085     -2.684905      3.729121
  C      -2.243291     -2.460849      2.720896
  C      -1.735612     -1.770375      1.446104
  C      -2.876097     -1.342772      0.551938
  C      -3.750859     -0.317945      0.951896
  C      -4.831225      0.067963      0.141911
  C      -5.058708     -0.567352     -1.086846
  C      -4.191489     -1.584574     -1.497961
  C      -3.108232     -1.964906     -0.684736
  C      -7.741193     -6.818917      6.082472
  N      -6.898034     -5.630640      6.066621
  C      -6.773758     -4.850231      4.830371
  C      -8.094938     -4.806493      4.048938
  C      -9.283568     -4.195968      4.753451
  C     -10.564221     -4.399542      4.220628
  C     -11.693311     -3.838169      4.814802
  C     -11.561446     -3.057426      5.964223
  C     -10.293983     -2.847939      6.505545
  C      -9.164923     -3.410965      5.905666
  C      -3.676244     -5.853371      8.098978
  N      -3.175543     -4.506291      7.799146
  C      -2.184128     -4.438344      6.725489
  C      -0.772156     -4.849008      7.216554
  C      -0.195939     -3.879985      8.225795
  C      -0.067690     -4.233588      9.582608
  C       0.444464     -3.322100     10.521656
  C       0.833982     -2.034662     10.112372
  C       0.710713     -1.669081      8.759282
  C       0.200825     -2.584210      7.825489
  H       0.002650     -4.148396      2.640469
  H       0.724291     -3.441037      4.110164
  H       0.606974     -2.465222      2.640284
  H      -1.602009     -3.383303      4.377660
  H      -2.950199     -1.753745      3.182449
  H      -1.039927     -2.416963      0.889964
  H      -1.151619     -0.889093      1.761177
  H      -3.582184      0.177808      1.914128
  H      -5.502368      0.867677      0.468404
  H      -5.907080     -0.266400     -1.721515
  H      -4.361437     -2.086692     -2.456349
  H      -2.433412     -2.760290     -1.011805
  H      -7.621234     -7.300276      7.058985
  H      -8.794874     -6.532565      5.988804
  H      -7.522764     -7.577153      5.305854
  H      -5.973034     -5.858697      6.413276
  H      -6.548080     -3.822555      5.146094
  H      -7.881119     -4.235234      3.133250
  H      -8.368671     -5.817136      3.711730
  H     -10.673918     -5.013532      3.324532
  H     -12.678497     -4.015436      4.382772
  H     -12.441516     -2.620899      6.437318
  H     -10.177132     -2.245332      7.406594
  H      -8.182835     -3.259398      6.355382
  H      -2.840115     -6.528455      8.432969
  H      -4.181575     -6.367520      7.220537
  H      -4.405105     -5.777064      8.922593
  H      -3.966491     -3.890019      7.503131
  H      -2.133955     -3.365433      6.477552
  H      -0.108482     -4.894237      6.338735
  H      -0.798250     -5.865629      7.649485
  H      -0.382175     -5.236166      9.906482
  H       0.532507     -3.620387     11.575056
  H       1.231324     -1.316242     10.842281
  H       1.010268     -0.666036      8.425019
  H       0.100567     -2.283940      6.770848
  N      -4.389599     -2.720299      5.198247
  H      -3.733094     -1.988016      5.484544
  H      -5.324558     -2.318673      5.218641
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.140889141909
  N      -3.038248     -3.651353      2.517705
  C      -2.637838     -4.593228      1.480902
  C      -2.271586     -5.930141      2.115831
  N      -3.287669     -6.265885      3.137185
  C      -4.528600     -6.790161      2.528210
  C      -5.685736     -6.580418      3.483199
  N      -5.664746     -5.208356      3.963244
  Mo     -3.848679     -4.378478      4.173279
  N      -2.566274     -5.112138      5.489833
  C      -1.895900     -6.364102      5.162724
  C      -2.751869     -7.159218      4.188310
  H      -1.730460     -6.992561      6.056311
  H      -0.894288     -6.184085      4.725461
  H      -3.610854     -7.575616      4.730029
  H      -2.182208     -7.993913      3.745353
  H      -6.624064     -6.823558      2.952224
  H      -5.615366     -7.307162      4.316631
  H      -4.711181     -6.213218      1.612437
  H      -4.417230     -7.852833      2.250007
  H      -1.775183     -4.241462      0.894864
  H      -3.459213     -4.728498      0.751728
  H      -1.309224     -5.826419      2.635735
  H      -2.176478     -6.744054      1.373646
  C       0.076734     -3.167090      3.259414
  N      -1.185327     -2.651963      3.753702
  C      -2.252811     -2.439235      2.753061
  C      -1.762993     -1.750256      1.480995
  C      -2.897317     -1.363628      0.587416
  C      -3.784003     -0.362577      0.966535
  C      -4.849621     -0.035088      0.160664
  C      -5.052038     -0.704644     -1.040900
  C      -4.174347     -1.695774     -1.432989
  C      -3.106187     -2.016136     -0.625464
  C      -7.792712     -6.825648      6.003215
  N      -6.946387     -5.645146      6.032935
  C      -6.793205     -4.843688      4.821411
  C      -8.096474     -4.788923      4.018624
  C      -9.294092     -4.197972      4.728244
  C     -10.565076     -4.393771      4.182039
  C     -11.698840     -3.846014      4.778955
  C     -11.580849     -3.086710      5.944895
  C     -10.323310     -2.885898      6.500345
  C      -9.189383     -3.435733      5.898469
  C      -3.706212     -5.782987      8.076563
  N      -3.175941     -4.471198      7.797485
  C      -2.185498     -4.412336      6.736491
  C      -0.778412     -4.849312      7.218496
  C      -0.171887     -3.898471      8.221035
  C      -0.016569     -4.244917      9.531240
  C       0.549495     -3.351624     10.446247
  C       0.962819     -2.091944     10.060857
  C       0.806361     -1.734306      8.757136
  C       0.244495     -2.628692      7.845848
  H       0.000147     -4.089906      2.651396
  H       0.723887     -3.378254      4.120633
  H       0.582970     -2.414946      2.655737
  H      -1.592384     -3.345384      4.405815
  H      -2.965227     -1.741167      3.217911
  H      -1.063273     -2.389120      0.928483
  H      -1.202200     -0.861871      1.792598
  H      -3.636348      0.158933      1.909953
  H      -5.529685      0.745083      0.472163
  H      -5.889340     -0.452057     -1.669183
  H      -4.323386     -2.225495     -2.369213
  H      -2.423346     -2.795401     -0.934903
  H      -7.699362     -7.330325      6.974483
  H      -8.843835     -6.530676      5.889602
  H      -7.560583     -7.568187      5.212640
  H      -6.041599     -5.875233      6.403413
  H      -6.578159     -3.824398      5.161233
  H      -7.865710     -4.199092      3.118161
  H      -8.364023     -5.791237      3.651781
  H     -10.663426     -4.989972      3.274039
  H     -12.676241     -4.015739      4.335334
  H     -12.465003     -2.659500      6.419087
  H     -10.216967     -2.299349      7.413570
  H      -8.216018     -3.288063      6.358780
  H      -2.920530     -6.457087      8.423839
  H      -4.201230     -6.274740      7.202673
  H      -4.437814     -5.700030      8.868841
  H      -3.930909     -3.847470      7.505994
  H      -2.124241     -3.343138      6.492933
  H      -0.124954     -4.902803      6.329768
  H      -0.815512     -5.866458      7.646561
  H      -0.344157     -5.228505      9.834327
  H       0.664424     -3.644047     11.460889
  H       1.404381     -1.391408     10.771823
  H       1.123517     -0.755029      8.439174
  H       0.124506     -2.337174      6.827374
  N      -4.408285     -2.694461      5.221934
  H      -3.759398     -1.961792      5.513958
  H      -5.344230     -2.288852      5.234015
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.144390235876
  N      -3.025869     -3.658803      2.517358
  C      -2.625254     -4.599421      1.478740
  C      -2.256253     -5.937249      2.107630
  N      -3.270026     -6.276561      3.128143
  C      -4.512218     -6.797270      2.521097
  C      -5.667231     -6.589765      3.478967
  N      -5.644319     -5.219174      3.962666
  Mo     -3.830553     -4.391653      4.170012
  N      -2.543476     -5.127440      5.476421
  C      -1.877425     -6.382106      5.150662
  C      -2.736905     -7.172544      4.177297
  H      -1.712818     -7.009795      6.043730
  H      -0.876515     -6.205693      4.710681
  H      -3.596611     -7.587550      4.718708
  H      -2.170599     -8.008855      3.731901
  H      -6.605722     -6.828496      2.947544
  H      -5.598319     -7.319572      4.309346
  H      -4.695863     -6.219389      1.606737
  H      -4.400772     -7.859436      2.240886
  H      -1.766070     -4.244998      0.890833
  H      -3.448350     -4.734924      0.752707
  H      -1.292403     -5.835917      2.625285
  H      -2.163524     -6.748082      1.361414
  C       0.095450     -3.153248      3.237057
  N      -1.166995     -2.644085      3.747522
  C      -2.247832     -2.439857      2.748545
  C      -1.765362     -1.745687      1.469355
  C      -2.914258     -1.357817      0.580066
  C      -3.796984     -0.344089      0.965086
  C      -4.877378     -0.017702      0.161984
  C      -5.098858     -0.702214     -1.041467
  C      -4.227399     -1.709426     -1.439789
  C      -3.142661     -2.024964     -0.634947
  C      -7.808568     -6.844456      6.007094
  N      -6.932802     -5.661459      6.040736
  C      -6.774048     -4.846593      4.817401
  C      -8.091983     -4.785144      4.014805
  C      -9.280105     -4.185071      4.730099
  C     -10.568048     -4.393126      4.203177
  C     -11.692169     -3.842066      4.811398
  C     -11.547879     -3.063271      5.965672
  C     -10.273709     -2.847506      6.499751
  C      -9.149750     -3.404309      5.890090
  C      -3.720834     -5.754464      8.066094
  N      -3.163430     -4.462886      7.763053
  C      -2.161981     -4.417288      6.722257
  C      -0.781722     -4.852739      7.233129
  C      -0.191449     -3.901869      8.238655
  C      -0.055691     -4.276602      9.594767
  C       0.496295     -3.391115     10.521438
  C       0.909246     -2.107520     10.107272
  C       0.772368     -1.719960      8.756076
  C       0.224999     -2.608278      7.834126
  H       0.014136     -4.071945      2.625476
  H       0.751691     -3.364875      4.093041
  H       0.598813     -2.401417      2.625379
  H      -1.562153     -3.338328      4.397452
  H      -2.964253     -1.746828      3.218711
  H      -1.064207     -2.384851      0.911286
  H      -1.203294     -0.856174      1.777548
  H      -3.635666      0.190431      1.909567
  H      -5.552204      0.775516      0.478360
  H      -5.945908     -0.450856     -1.667573
  H      -4.390394     -2.251207     -2.377297
  H      -2.465155     -2.817823     -0.950748
  H      -7.726465     -7.363953      6.987822
  H      -8.862619     -6.537024      5.882001
  H      -7.589032     -7.587894      5.214264
  H      -6.016871     -5.899315      6.416185
  H      -6.548410     -3.819927      5.151641
  H      -7.872257     -4.188310      3.110403
  H      -8.367636     -5.794332      3.650942
  H     -10.687817     -5.005631      3.305490
  H     -12.682554     -4.024637      4.385882
  H     -12.424857     -2.631936      6.446764
  H     -10.147112     -2.244242      7.401860
  H      -8.165970     -3.243638      6.331172
  H      -2.960753     -6.396561      8.442449
  H      -4.200789     -6.255849      7.221171
  H      -4.465526     -5.673363      8.840672
  H      -3.891640     -3.842902      7.446703
  H      -2.082052     -3.359091      6.475393
  H      -0.117633     -4.922739      6.371341
  H      -0.838748     -5.848598      7.663264
  H      -0.381944     -5.278938      9.919898
  H       0.596616     -3.705207     11.572298
  H       1.339396     -1.412986     10.826720
  H       1.088954     -0.719789      8.416941
  H       0.117053     -2.291770      6.779298
  N      -4.388868     -2.697506      5.201183
  H      -3.738241     -1.964901      5.485920
  H      -5.341018     -2.283988      5.207286
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.145868855609
  N      -3.020964     -3.691631      2.496642
  C      -2.625342     -4.642737      1.462087
  C      -2.256084     -5.977992      2.095671
  N      -3.266680     -6.315049      3.121002
  C      -4.513598     -6.837338      2.520896
  C      -5.664170     -6.624510      3.483024
  N      -5.636606     -5.249418      3.958743
  Mo     -3.821608     -4.426804      4.156280
  N      -2.530543     -5.154968      5.463795
  C      -1.865346     -6.412395      5.139580
  C      -2.731935     -7.207154      4.173571
  H      -1.701791     -7.037932      6.034355
  H      -0.863364     -6.239565      4.696161
  H      -3.592098     -7.618779      4.720866
  H      -2.168358     -8.049271      3.728396
  H      -6.605060     -6.863627      2.953778
  H      -5.595469     -7.350726      4.317997
  H      -4.701065     -6.263044      1.602740
  H      -4.404013     -7.903286      2.244911
  H      -1.767175     -4.293057      0.870787
  H      -3.450025     -4.781007      0.738828
  H      -1.290242     -5.876170      2.610161
  H      -2.166507     -6.792071      1.350935
  C       0.124160     -3.210236      3.238764
  N      -1.152992     -2.679301      3.732620
  C      -2.234840     -2.467890      2.729686
  C      -1.737482     -1.757314      1.448592
  C      -2.904230     -1.340577      0.562696
  C      -3.783587     -0.309632      0.971787
  C      -4.900805      0.066227      0.183070
  C      -5.157236     -0.586678     -1.029242
  C      -4.287155     -1.613506     -1.453173
  C      -3.164835     -1.977362     -0.662369
  C      -7.777311     -6.825609      6.063214
  N      -6.904736     -5.655294      6.049929
  C      -6.757918     -4.856389      4.815868
  C      -8.086375     -4.781888      4.026417
  C      -9.275120     -4.163571      4.730444
  C     -10.564059     -4.353581      4.201106
  C     -11.692285     -3.784666      4.797690
  C     -11.552025     -3.009347      5.944760
  C     -10.277120     -2.812539      6.482173
  C      -9.148689     -3.383879      5.881344
  C      -3.672111     -5.878988      8.069150
  N      -3.166435     -4.525785      7.774780
  C      -2.155620     -4.440444      6.709122
  C      -0.753814     -4.845484      7.223188
  C      -0.206832     -3.866066      8.232341
  C      -0.087345     -4.206304      9.596469
  C       0.420085     -3.294680     10.535924
  C       0.807518     -2.020024     10.127384
  C       0.690372     -1.665466      8.766310
  C       0.183616     -2.581424      7.830382
  H       0.046222     -4.143907      2.636533
  H       0.771831     -3.421881      4.108575
  H       0.645191     -2.454654      2.617652
  H      -1.556839     -3.377276      4.384182
  H      -2.945718     -1.771986      3.206880
  H      -1.035832     -2.395091      0.884903
  H      -1.162771     -0.864795      1.764284
  H      -3.596149      0.201520      1.921914
  H      -5.571091      0.873856      0.520004
  H      -6.031709     -0.297633     -1.644283
  H      -4.476626     -2.130770     -2.399533
  H      -2.490301     -2.781747     -1.000452
  H      -7.670402     -7.314355      7.038535
  H      -8.829756     -6.516327      5.962418
  H      -7.573396     -7.585013      5.288203
  H      -5.968429     -5.897379      6.419308
  H      -6.518662     -3.828539      5.133851
  H      -7.864507     -4.193966      3.119982
  H      -8.374256     -5.784403      3.676222
  H     -10.681567     -4.964292      3.306037
  H     -12.683546     -3.951845      4.368519
  H     -12.431981     -2.566494      6.418319
  H     -10.154463     -2.213172      7.381665
  H      -8.164435     -3.238994      6.328425
  H      -2.847824     -6.546313      8.437201
  H      -4.138428     -6.395571      7.193630
  H      -4.429741     -5.821497      8.890110
  H      -3.944197     -3.907367      7.469312
  H      -2.098833     -3.361690      6.464404
  H      -0.064894     -4.894909      6.360922
  H      -0.790338     -5.860848      7.661229
  H      -0.395658     -5.201617      9.919161
  H       0.504699     -3.582226     11.595075
  H       1.203913     -1.304291     10.858047
  H       0.990213     -0.670572      8.435078
  H       0.089843     -2.293024      6.767378
  N      -4.366421     -2.737912      5.199629
  H      -3.709274     -2.007912      5.481230
  H      -5.296638     -2.331766      5.219250
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.143725312662
  N      -3.039587     -3.669466      2.506120
  C      -2.640514     -4.616579      1.468043
  C      -2.280296     -5.955865      2.099019
  N      -3.295000     -6.289799      3.123941
  C      -4.540507     -6.813651      2.520589
  C      -5.694490     -6.601552      3.482040
  N      -5.672291     -5.227372      3.962590
  Mo     -3.854261     -4.401059      4.154147
  N      -2.560233     -5.128273      5.459391
  C      -1.894204     -6.386102      5.136548
  C      -2.760374     -7.181817      4.173978
  H      -1.731036     -7.010845      6.030236
  H      -0.891373     -6.214071      4.693584
  H      -3.621226     -7.589662      4.723208
  H      -2.199487     -8.025547      3.728858
  H      -6.635726     -6.840552      2.953896
  H      -5.624647     -7.329555      4.315342
  H      -4.726816     -6.239984      1.602174
  H      -4.424747     -7.878246      2.246402
  H      -1.776221     -4.265635      0.885361
  H      -3.463149     -4.746831      0.740690
  H      -1.314708     -5.858793      2.615542
  H      -2.194080     -6.768784      1.353969
  C       0.087393     -3.159715      3.257721
  N      -1.185378     -2.637692      3.739786
  C      -2.263481     -2.442576      2.739114
  C      -1.757094     -1.733130      1.483562
  C      -2.878822     -1.344320      0.572520
  C      -3.770200     -0.346500      0.943002
  C      -4.839755     -0.014505      0.135171
  C      -5.039903     -0.675710     -1.061304
  C      -4.152654     -1.657682     -1.446822
  C      -3.079729     -1.984148     -0.635368
  C      -7.762450     -6.811152      6.035780
  N      -6.934749     -5.643014      6.028996
  C      -6.799331     -4.852995      4.819669
  C      -8.100531     -4.794060      4.036948
  C      -9.291441     -4.189494      4.748320
  C     -10.570289     -4.404701      4.221213
  C     -11.696613     -3.842720      4.819084
  C     -11.563484     -3.049410      5.967322
  C     -10.299023     -2.828872      6.503084
  C      -9.173381     -3.392853      5.899610
  C      -3.643831     -5.842910      8.085328
  N      -3.158736     -4.497080      7.789291
  C      -2.172809     -4.423043      6.706292
  C      -0.775207     -4.844824      7.212099
  C      -0.210563     -3.882324      8.221060
  C      -0.062960     -4.257871      9.566289
  C       0.478766     -3.364833     10.490220
  C       0.878962     -2.075680     10.078413
  C       0.727727     -1.686103      8.741985
  C       0.183801     -2.581875      7.824687
  H       0.022023     -4.082809      2.653258
  H       0.728114     -3.371244      4.121071
  H       0.598576     -2.405174      2.649950
  H      -1.589263     -3.329854      4.395301
  H      -2.978738     -1.758176      3.217069
  H      -1.044085     -2.358709      0.940030
  H      -1.214829     -0.839224      1.822724
  H      -3.627843      0.171370      1.880962
  H      -5.521758      0.760459      0.444804
  H      -5.882115     -0.424840     -1.691852
  H      -4.296319     -2.178973     -2.380327
  H      -2.393520     -2.756672     -0.942454
  H      -7.650067     -7.286798      6.991982
  H      -8.805092     -6.521503      5.945975
  H      -7.540233     -7.564629      5.258728
  H      -6.014199     -5.861589      6.385203
  H      -6.586704     -3.836954      5.149152
  H      -7.879945     -4.209806      3.140182
  H      -8.368804     -5.786780      3.675401
  H     -10.681214     -5.027609      3.324511
  H     -12.680166     -4.027648      4.389431
  H     -12.440659     -2.610572      6.442045
  H     -10.182044     -2.215495      7.403421
  H      -8.195802     -3.227413      6.347889
  H      -2.800301     -6.533874      8.419644
  H      -4.139595     -6.341158      7.198557
  H      -4.371709     -5.778426      8.936498
  H      -3.943861     -3.869644      7.516924
  H      -2.109599     -3.349872      6.463203
  H      -0.097681     -4.901579      6.344469
  H      -0.813981     -5.855563      7.645635
  H      -0.376290     -5.266514      9.890237
  H       0.586638     -3.679839     11.534635
  H       1.307004     -1.376634     10.794695
  H       1.036245     -0.680032      8.410292
  H       0.066423     -2.268536      6.781004
  N      -4.403617     -2.717174      5.204850
  H      -3.748123     -1.979825      5.489722
  H      -5.332153     -2.321745      5.221871
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.146705968351
  N      -3.009548     -3.671599      2.514427
  C      -2.602745     -4.620595      1.482181
  C      -2.247747     -5.959346      2.121421
  N      -3.272167     -6.289946      3.137998
  C      -4.515517     -6.809905      2.525474
  C      -5.676263     -6.591460      3.475880
  N      -5.650759     -5.217592      3.958611
  Mo     -3.833730     -4.397135      4.161841
  N      -2.546250     -5.115248      5.473101
  C      -1.886900     -6.380902      5.166304
  C      -2.749955     -7.179086      4.199932
  H      -1.733133     -6.999485      6.069000
  H      -0.881732     -6.217571      4.729300
  H      -3.615827     -7.581466      4.743370
  H      -2.188751     -8.026609      3.765596
  H      -6.613086     -6.825882      2.938306
  H      -5.616940     -7.319239      4.309324
  H      -4.691222     -6.237718      1.604627
  H      -4.404896     -7.875091      2.254291
  H      -1.734204     -4.269954      0.904382
  H      -3.420093     -4.752926      0.747661
  H      -1.286854     -5.862874      2.646581
  H      -2.155240     -6.773947      1.378385
  C       0.113762     -3.161578      3.256862
  N      -1.151411     -2.641176      3.744804
  C      -2.231959     -2.449771      2.748949
  C      -1.752290     -1.748736      1.476445
  C      -2.915310     -1.366411      0.605811
  C      -3.792304     -0.356972      1.023967
  C      -4.901081     -0.036177      0.254935
  C      -5.159287     -0.725579     -0.951877
  C      -4.287235     -1.719671     -1.384723
  C      -3.175691     -2.034015     -0.613994
  C      -7.819685     -6.846120      5.960219
  N      -6.952445     -5.663806      6.013594
  C      -6.786590     -4.844866      4.805148
  C      -8.086677     -4.771481      3.994543
  C      -9.279573     -4.175333      4.706632
  C     -10.555285     -4.379612      4.167281
  C     -11.683095     -3.825698      4.766503
  C     -11.554435     -3.050709      5.928435
  C     -10.292070     -2.841324      6.477241
  C      -9.164649     -3.397973      5.873138
  C      -3.702538     -5.752982      8.050717
  N      -3.164462     -4.457040      7.763144
  C      -2.165695     -4.407676      6.715867
  C      -0.774809     -4.838900      7.224040
  C      -0.187693     -3.882531      8.227029
  C      -0.034587     -4.240408      9.553513
  C       0.528303     -3.352760     10.472265
  C       0.943447     -2.086452     10.071851
  C       0.786045     -1.714516      8.753036
  C       0.224014     -2.604185      7.839120
  H       0.046402     -4.091488      2.655769
  H       0.753710     -3.364619      4.120339
  H       0.621303     -2.413649      2.646626
  H      -1.550531     -3.330372      4.405282
  H      -2.944607     -1.764300      3.228684
  H      -1.051372     -2.374865      0.906978
  H      -1.199017     -0.858084      1.794887
  H      -3.603068      0.180107      1.971744
  H      -5.571873      0.749287      0.600386
  H      -6.032154     -0.483274     -1.551226
  H      -4.475238     -2.261377     -2.325169
  H      -2.499992     -2.817459     -0.957275
  H      -7.744635     -7.377272      6.934917
  H      -8.872153     -6.544572      5.836709
  H      -7.589685     -7.578737      5.153934
  H      -6.049884     -5.897544      6.389151
  H      -6.566181     -3.825559      5.149344
  H      -7.853287     -4.163406      3.100757
  H      -8.361961     -5.771124      3.610369
  H     -10.662494     -4.987956      3.262117
  H     -12.664315     -4.002594      4.328031
  H     -12.433658     -2.617839      6.404111
  H     -10.177691     -2.242611      7.387684
  H      -8.187398     -3.242352      6.331338
  H      -2.918871     -6.423543      8.420278
  H      -4.189724     -6.247939      7.179693
  H      -4.439514     -5.656461      8.826567
  H      -3.916261     -3.835005      7.463033
  H      -2.089410     -3.346091      6.471328
  H      -0.104465     -4.903899      6.354364
  H      -0.824051     -5.844079      7.660679
  H      -0.360036     -5.231432      9.869474
  H       0.640710     -3.654104     11.502295
  H       1.387121     -1.391655     10.786466
  H       1.105005     -0.726991      8.428019
  H       0.103492     -2.303645      6.808119
  N      -4.383118     -2.707574      5.211410
  H      -3.729212     -1.976363      5.498349
  H      -5.329061     -2.292416      5.217379
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.145328736337
  N      -3.011849     -3.676903      2.510945
  C      -2.611836     -4.619814      1.471027
  C      -2.248695     -5.961088      2.096902
  N      -3.262509     -6.303013      3.118730
  C      -4.509404     -6.821764      2.513345
  C      -5.664589     -6.610041      3.473160
  N      -5.633489     -5.239581      3.961606
  Mo     -3.820084     -4.417734      4.158637
  N      -2.522079     -5.147737      5.459733
  C      -1.862050     -6.406253      5.141506
  C      -2.731882     -7.196278      4.173223
  H      -1.701898     -7.029593      6.037664
  H      -0.860563     -6.238129      4.701698
  H      -3.593471     -7.600987      4.719129
  H      -2.173897     -8.040243      3.731063
  H      -6.604620     -6.838982      2.939483
  H      -5.603228     -7.343281      4.301868
  H      -4.692523     -6.244868      1.597201
  H      -4.399060     -7.886040      2.235189
  H      -1.750535     -4.264790      0.886477
  H      -3.434273     -4.750673      0.744704
  H      -1.283934     -5.865877      2.612411
  H      -2.161144     -6.768471      1.347186
  C       0.123307     -3.194252      3.241909
  N      -1.145167     -2.650897      3.744418
  C      -2.235317     -2.454986      2.745205
  C      -1.746284     -1.743859      1.463495
  C      -2.909226     -1.351563      0.572129
  C      -3.803695     -0.335767      0.946365
  C      -4.911401      0.005769      0.154219
  C      -5.146256     -0.667865     -1.027654
  C      -4.260772     -1.678685     -1.417964
  C      -3.149070     -2.007895     -0.625845
  C      -7.816995     -6.851861      6.009665
  N      -6.923923     -5.678399      6.037521
  C      -6.760933     -4.856054      4.814733
  C      -8.086757     -4.761070      4.014813
  C      -9.274313     -4.157726      4.736708
  C     -10.565500     -4.321616      4.214936
  C     -11.691923     -3.756821      4.824773
  C     -11.548260     -3.015446      5.979556
  C     -10.269850     -2.849202      6.514457
  C      -9.142794     -3.412725      5.898036
  C      -3.708905     -5.850370      8.052003
  N      -3.185079     -4.514928      7.750957
  C      -2.154603     -4.429438      6.704571
  C      -0.748221     -4.836516      7.215416
  C      -0.197194     -3.860509      8.226892
  C      -0.063400     -4.212707      9.583709
  C       0.452576     -3.310722     10.530508
  C       0.840614     -2.034305     10.131613
  C       0.711907     -1.668195      8.774703
  C       0.194264     -2.573176      7.832908
  H       0.033663     -4.133314      2.646592
  H       0.775606     -3.402484      4.109314
  H       0.645551     -2.452059      2.610373
  H      -1.542246     -3.339345      4.402152
  H      -2.948441     -1.766278      3.230464
  H      -1.034976     -2.378838      0.907532
  H      -1.189335     -0.842260      1.776420
  H      -3.637013      0.189445      1.872418
  H      -5.596038      0.800535      0.463670
  H      -6.018115     -0.409442     -1.643540
  H      -4.434038     -2.215383     -2.341187
  H      -2.462437     -2.801434     -0.937075
  H      -7.734667     -7.376359      6.988903
  H      -8.869256     -6.528591      5.896486
  H      -7.613248     -7.599527      5.215843
  H      -5.998963     -5.923222      6.407078
  H      -6.518366     -3.828594      5.155521
  H      -7.858537     -4.142378      3.126215
  H      -8.379536     -5.756800      3.630717
  H     -10.685781     -4.905316      3.314551
  H     -12.685572     -3.900292      4.399390
  H     -12.428041     -2.577563      6.463607
  H     -10.145134     -2.279574      7.422145
  H      -8.156342     -3.292999      6.345860
  H      -2.934175     -6.470633      8.436599
  H      -4.149016     -6.373438      7.194371
  H      -4.473750     -5.794713      8.835560
  H      -3.933574     -3.912853      7.424730
  H      -2.099567     -3.347776      6.463209
  H      -0.057339     -4.884226      6.351172
  H      -0.782262     -5.853816      7.652029
  H      -0.370726     -5.209201      9.900457
  H       0.546961     -3.606731     11.584827
  H       1.246370     -1.328076     10.868962
  H       1.012991     -0.672421      8.449321
  H       0.094418     -2.275362      6.771769
  N      -4.368216     -2.736442      5.212042
  H      -3.714295     -2.001550      5.493446
  H      -5.301803     -2.339651      5.235844
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.146687862885
  N      -3.011986     -3.688482      2.505027
  C      -2.601150     -4.639267      1.477906
  C      -2.240312     -5.975307      2.115163
  N      -3.261762     -6.312517      3.130516
  C      -4.503606     -6.835066      2.521342
  C      -5.662800     -6.624958      3.473134
  N      -5.642098     -5.251267      3.956129
  Mo     -3.827957     -4.425259      4.156064
  N      -2.530754     -5.136928      5.460984
  C      -1.873431     -6.403507      5.152798
  C      -2.739100     -7.200393      4.190951
  H      -1.721499     -7.021910      6.054301
  H      -0.867343     -6.242042      4.713960
  H      -3.604870     -7.602310      4.736548
  H      -2.179412     -8.050199      3.755214
  H      -6.597398     -6.859613      2.932117
  H      -5.604078     -7.354805      4.303964
  H      -4.682924     -6.263083      1.601340
  H      -4.389780     -7.901004      2.249080
  H      -1.735205     -4.285062      0.900657
  H      -3.416803     -4.777023      0.744583
  H      -1.278861     -5.878259      2.639146
  H      -2.146457     -6.787804      1.369393
  C       0.119747     -3.178793      3.245961
  N      -1.154358     -2.644369      3.738122
  C      -2.243214     -2.454899      2.741542
  C      -1.756848     -1.731709      1.467989
  C      -2.923269     -1.336586      0.583608
  C      -3.804526     -0.314201      0.992982
  C      -4.923767      0.024121      0.215575
  C      -5.185033     -0.660392     -0.989172
  C      -4.310271     -1.672433     -1.415991
  C      -3.184951     -1.998561     -0.635652
  C      -7.812912     -6.805835      6.041217
  N      -6.948696     -5.651641      6.025633
  C      -6.780025     -4.861708      4.796588
  C      -8.096156     -4.782096      3.995876
  C      -9.279329     -4.160051      4.699188
  C     -10.576018     -4.366139      4.170364
  C     -11.693879     -3.791484      4.768497
  C     -11.534693     -2.993775      5.917428
  C     -10.252300     -2.779691      6.451662
  C      -9.136363     -3.356277      5.847758
  C      -3.641206     -5.891648      8.061623
  N      -3.157442     -4.524897      7.777045
  C      -2.157131     -4.429148      6.708470
  C      -0.758051     -4.832370      7.220126
  C      -0.203928     -3.862600      8.230063
  C      -0.067722     -4.227563      9.586215
  C       0.463678     -3.333721     10.518456
  C       0.861411     -2.051984     10.110059
  C       0.723174     -1.670975      8.759998
  C       0.192987     -2.569302      7.830282
  H       0.042561     -4.114785      2.651871
  H       0.770947     -3.384135      4.114453
  H       0.637112     -2.427791      2.619359
  H      -1.549173     -3.336912      4.399144
  H      -2.960968     -1.774466      3.228494
  H      -1.044065     -2.352188      0.902767
  H      -1.204374     -0.834299      1.794420
  H      -3.612794      0.221367      1.939134
  H      -5.595736      0.823504      0.555764
  H      -6.063571     -0.404822     -1.593834
  H      -4.501315     -2.211920     -2.356507
  H      -2.506662     -2.792806     -0.975250
  H      -7.713183     -7.277504      7.007033
  H      -8.861972     -6.492831      5.938031
  H      -7.597488     -7.568188      5.283795
  H      -6.011744     -5.894900      6.414833
  H      -6.545886     -3.839402      5.117443
  H      -7.870659     -4.194129      3.092390
  H      -8.383201     -5.780693      3.639811
  H     -10.707033     -4.993325      3.275083
  H     -12.690842     -3.970902      4.340484
  H     -12.404762     -2.545876      6.393310
  H     -10.115104     -2.161842      7.349127
  H      -8.148463     -3.195301      6.288507
  H      -2.806355     -6.558765      8.417191
  H      -4.092508     -6.396017      7.175349
  H      -4.397034     -5.854651      8.895274
  H      -3.941870     -3.909811      7.481103
  H      -2.104437     -3.354557      6.471118
  H      -0.079131     -4.883282      6.359861
  H      -0.791745     -5.838188      7.657428
  H      -0.378397     -5.229043      9.906405
  H       0.566354     -3.640336     11.566838
  H       1.281069     -1.352315     10.833859
  H       1.030439     -0.670105      8.432214
  H       0.085664     -2.262665      6.775186
  N      -4.378125     -2.743540      5.210038
  H      -3.728760     -2.011930      5.490241
  H      -5.312133     -2.336749      5.221839
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.147751932576
  N      -2.998414     -3.693776      2.505728
  C      -2.593864     -4.647815      1.475031
  C      -2.251032     -5.988497      2.116582
  N      -3.279621     -6.313289      3.132338
  C      -4.526890     -6.828279      2.522515
  C      -5.685609     -6.603894      3.477315
  N      -5.651294     -5.231566      3.963310
  Mo     -3.830060     -4.416608      4.149113
  N      -2.531995     -5.129309      5.455553
  C      -1.889323     -6.407341      5.157468
  C      -2.764324     -7.200956      4.198147
  H      -1.745597     -7.022395      6.062978
  H      -0.879977     -6.261794      4.719774
  H      -3.635189     -7.588106      4.747345
  H      -2.215355     -8.060056      3.766769
  H      -6.625484     -6.829766      2.940311
  H      -5.630803     -7.334906      4.309639
  H      -4.702248     -6.255380      1.600015
  H      -4.419653     -7.894649      2.252034
  H      -1.719588     -4.303740      0.901369
  H      -3.408858     -4.775523      0.736430
  H      -1.290964     -5.897144      2.644356
  H      -2.161958     -6.804327      1.374134
  C       0.129777     -3.185096      3.234701
  N      -1.134365     -2.651647      3.725652
  C      -2.225410     -2.465951      2.738182
  C      -1.747644     -1.749367      1.470549
  C      -2.908574     -1.356895      0.602178
  C      -3.787347     -0.357766      1.021896
  C      -4.901851     -0.023442      0.260743
  C      -5.160784     -0.683970     -0.940388
  C      -4.286192     -1.668004     -1.376257
  C      -3.169260     -1.998599     -0.612168
  C      -7.805583     -6.838792      5.957753
  N      -6.945308     -5.665555      6.007210
  C      -6.780498     -4.846710      4.809645
  C      -8.071871     -4.754342      4.008219
  C      -9.269993     -4.163584      4.724867
  C     -10.537531     -4.359752      4.184270
  C     -11.672109     -3.807730      4.782179
  C     -11.560268     -3.045528      5.947344
  C     -10.306771     -2.846749      6.500486
  C      -9.170700     -3.399290      5.897162
  C      -3.669629     -5.764006      8.037729
  N      -3.138191     -4.469729      7.750477
  C      -2.151327     -4.423805      6.700586
  C      -0.767717     -4.840962      7.222041
  C      -0.205673     -3.869122      8.224485
  C      -0.063898     -4.216098      9.571170
  C       0.475160     -3.313551     10.494630
  C       0.876783     -2.042751     10.080594
  C       0.730099     -1.681953      8.741346
  C       0.192987     -2.587203      7.823304
  H       0.054827     -4.115651      2.640792
  H       0.774104     -3.389656      4.095899
  H       0.640578     -2.442626      2.617047
  H      -1.534388     -3.329300      4.400634
  H      -2.938553     -1.787867      3.226451
  H      -1.043213     -2.365237      0.896844
  H      -1.198431     -0.857817      1.802515
  H      -3.597099      0.160313      1.964710
  H      -5.573504      0.753820      0.608103
  H      -6.036795     -0.428283     -1.533696
  H      -4.473947     -2.185981     -2.313989
  H      -2.491357     -2.771287     -0.959473
  H      -7.720434     -7.368449      6.917743
  H      -8.850313     -6.534021      5.851884
  H      -7.587229     -7.568039      5.145417
  H      -6.045515     -5.900140      6.376842
  H      -6.551256     -3.834617      5.155322
  H      -7.834215     -4.143191      3.129543
  H      -8.346004     -5.737911      3.614638
  H     -10.632486     -4.958694      3.274793
  H     -12.646464     -3.976104      4.340634
  H     -12.445994     -2.615925      6.422363
  H     -10.206309     -2.260277      7.417034
  H      -8.200716     -3.254169      6.364314
  H      -2.851401     -6.457369      8.400755
  H      -4.181111     -6.257492      7.160165
  H      -4.401748     -5.654368      8.825068
  H      -3.910140     -3.845901      7.460335
  H      -2.076397     -3.366068      6.456333
  H      -0.089124     -4.905589      6.362192
  H      -0.814623     -5.841248      7.663877
  H      -0.380611     -5.209804      9.899258
  H       0.578760     -3.605781     11.542631
  H       1.301441     -1.336629     10.800230
  H       1.037324     -0.690583      8.409149
  H       0.079034     -2.298035      6.781524
  N      -4.361920     -2.726255      5.203459
  H      -3.699883     -1.994141      5.483549
  H      -5.299123     -2.305452      5.211699
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.147061839180
  N      -3.007374     -3.666534      2.529533
  C      -2.589993     -4.612077      1.497640
  C      -2.234685     -5.951078      2.133912
  N      -3.262569     -6.287671      3.145750
  C      -4.505632     -6.810403      2.531289
  C      -5.672226     -6.596190      3.479144
  N      -5.647502     -5.224875      3.971830
  Mo     -3.832739     -4.401065      4.171399
  N      -2.525763     -5.108119      5.471450
  C      -1.869640     -6.374936      5.171115
  C      -2.739108     -7.173239      4.210309
  H      -1.717740     -6.989319      6.075577
  H      -0.864559     -6.217245      4.733887
  H      -3.602994     -7.570171      4.758584
  H      -2.182745     -8.023858      3.778454
  H      -6.606347     -6.823677      2.935386
  H      -5.619792     -7.329435      4.307286
  H      -4.679315     -6.239521      1.610333
  H      -4.391682     -7.875861      2.260916
  H      -1.721242     -4.253395      0.925731
  H      -3.403039     -4.745748      0.760751
  H      -1.275799     -5.855368      2.662168
  H      -2.138116     -6.762192      1.388402
  C       0.109802     -3.136461      3.245239
  N      -1.151884     -2.610238      3.746904
  C      -2.245986     -2.436240      2.762192
  C      -1.781292     -1.721122      1.489178
  C      -2.940909     -1.363616      0.607965
  C      -3.839238     -0.363791      0.991725
  C      -4.944628     -0.079110      0.213286
  C      -5.176621     -0.794379     -0.966401
  C      -4.283310     -1.780202     -1.366114
  C      -3.175093     -2.055989     -0.586991
  C      -7.867500     -6.865618      5.931103
  N      -6.978756     -5.688779      6.007703
  C      -6.789581     -4.846349      4.808483
  C      -8.090127     -4.732843      3.975749
  C      -9.284825     -4.138174      4.688899
  C     -10.559972     -4.310941      4.134615
  C     -11.688085     -3.755462      4.734971
  C     -11.561911     -3.011367      5.912742
  C     -10.300691     -2.834069      6.476375
  C      -9.172206     -3.391218      5.871180
  C      -3.697289     -5.853073      8.073591
  N      -3.185712     -4.500394      7.795056
  C      -2.165171     -4.397964      6.725566
  C      -0.743136     -4.811415      7.210908
  C      -0.160324     -3.858459      8.222300
  C      -0.008518     -4.242761      9.544402
  C       0.560223     -3.368958     10.466855
  C       0.985772     -2.087611     10.076286
  C       0.829698     -1.687755      8.763949
  C       0.259777     -2.564490      7.845626
  H       0.035708     -4.068868      2.648172
  H       0.760495     -3.338387      4.102613
  H       0.613431     -2.389616      2.626428
  H      -1.539634     -3.298461      4.415140
  H      -2.965908     -1.764246      3.252895
  H      -1.068035     -2.337333      0.924907
  H      -1.244707     -0.816939      1.809102
  H      -3.674375      0.190433      1.918703
  H      -5.634192      0.698431      0.532460
  H      -6.050121     -0.584123     -1.570973
  H      -4.452498     -2.346775     -2.286451
  H      -2.484121     -2.835398     -0.904067
  H      -7.812192     -7.415347      6.906655
  H      -8.916312     -6.547972      5.795429
  H      -7.644889     -7.594723      5.114362
  H      -6.071153     -5.920805      6.393985
  H      -6.547063     -3.830301      5.171605
  H      -7.838273     -4.092345      3.098131
  H      -8.383222     -5.723096      3.558601
  H     -10.664658     -4.896103      3.217246
  H     -12.668760     -3.907097      4.285508
  H     -12.441566     -2.578425      6.389493
  H     -10.189727     -2.260515      7.399562
  H      -8.198510     -3.261230      6.341733
  H      -2.914028     -6.500289      8.445979
  H      -4.136775     -6.356467      7.183688
  H      -4.460907     -5.811310      8.866230
  H      -3.945157     -3.889514      7.492262
  H      -2.121189     -3.307219      6.493252
  H      -0.073117     -4.847380      6.322881
  H      -0.759756     -5.836512      7.640218
  H      -0.339319     -5.245412      9.850421
  H       0.672164     -3.689996     11.491377
  H       1.437318     -1.405013     10.792165
  H       1.159847     -0.687507      8.447890
  H       0.145240     -2.242418      6.812867
  N      -4.394294     -2.729103      5.243044
  H      -3.742670     -1.987408      5.532194
  H      -5.335003     -2.337275      5.245530
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.147281735211
  N      -2.992167     -3.696081      2.502871
  C      -2.578267     -4.643746      1.475063
  C      -2.222738     -5.981917      2.111222
  N      -3.246556     -6.319267      3.123400
  C      -4.488857     -6.837718      2.513000
  C      -5.649690     -6.628535      3.464627
  N      -5.624940     -5.259126      3.957609
  Mo     -3.810713     -4.433084      4.149587
  N      -2.503616     -5.141034      5.447873
  C      -1.856529     -6.411772      5.148667
  C      -2.727473     -7.205203      4.187059
  H      -1.710637     -7.026115      6.053811
  H      -0.850202     -6.259783      4.713774
  H      -3.594242     -7.599111      4.733667
  H      -2.174315     -8.058305      3.754871
  H      -6.584539     -6.855540      2.920044
  H      -5.595384     -7.364621      4.290329
  H      -4.665589     -6.263410      1.594903
  H      -4.377319     -7.902681      2.238386
  H      -1.709370     -4.288868      0.902097
  H      -3.390769     -4.778460      0.737775
  H      -1.263250     -5.888043      2.638017
  H      -2.128525     -6.792435      1.364174
  C       0.134124     -3.191737      3.227294
  N      -1.128818     -2.641770      3.726706
  C      -2.228169     -2.463058      2.737289
  C      -1.760870     -1.739848      1.454931
  C      -2.944395     -1.347087      0.589522
  C      -3.825081     -0.321504      1.000821
  C      -4.962531      0.009214      0.243698
  C      -5.241068     -0.684939     -0.940419
  C      -4.365844     -1.699399     -1.369002
  C      -3.223413     -2.016965     -0.610896
  C      -7.819239     -6.811760      6.007214
  N      -6.948161     -5.665423      6.012956
  C      -6.763532     -4.870124      4.796783
  C      -8.074953     -4.770086      3.996674
  C      -9.252824     -4.148504      4.708518
  C     -10.562030     -4.321567      4.188599
  C     -11.676124     -3.736632      4.792098
  C     -11.501535     -2.963594      5.935321
  C     -10.205184     -2.785766      6.463946
  C      -9.093570     -3.370605      5.853636
  C      -3.676701     -5.877944      8.018161
  N      -3.165101     -4.531523      7.743229
  C      -2.144189     -4.433942      6.698367
  C      -0.746963     -4.832720      7.217857
  C      -0.211400     -3.856810      8.234317
  C      -0.086598     -4.206917      9.592992
  C       0.418472     -3.303504     10.540979
  C       0.801861     -2.028630     10.143224
  C       0.678197     -1.663766      8.785768
  C       0.174876     -2.570747      7.841671
  H       0.040024     -4.137698      2.645701
  H       0.789595     -3.390898      4.095068
  H       0.654258     -2.455257      2.585008
  H      -1.516016     -3.319541      4.399954
  H      -2.946136     -1.787181      3.231423
  H      -1.053499     -2.361640      0.878905
  H      -1.205057     -0.841596      1.771920
  H      -3.621469      0.218873      1.931093
  H      -5.635619      0.810456      0.583736
  H      -6.135698     -0.437119     -1.528690
  H      -4.571266     -2.248355     -2.294850
  H      -2.544855     -2.813857     -0.951507
  H      -7.731755     -7.297822      6.967983
  H      -8.865174     -6.486750      5.900221
  H      -7.604411     -7.566330      5.241545
  H      -6.025161     -5.920859      6.407176
  H      -6.524156     -3.852450      5.129998
  H      -7.845672     -4.166780      3.110352
  H      -8.366249     -5.759492      3.623457
  H     -10.705472     -4.928836      3.296594
  H     -12.684168     -3.887711      4.369498
  H     -12.369079     -2.508235      6.414527
  H     -10.056642     -2.189181      7.358274
  H      -8.096576     -3.238758      6.288713
  H      -2.895571     -6.506378      8.394333
  H      -4.103714     -6.381240      7.147664
  H      -4.448513     -5.843686      8.803779
  H      -3.921707     -3.926997      7.427185
  H      -2.091950     -3.359098      6.464954
  H      -0.058695     -4.876097      6.361977
  H      -0.779087     -5.842330      7.651812
  H      -0.389994     -5.202409      9.907705
  H       0.509324     -3.597200     11.594821
  H       1.200045     -1.321894     10.880847
  H       0.975879     -0.668978      8.463474
  H       0.080660     -2.276759      6.780153
  N      -4.354970     -2.754025      5.211421
  H      -3.705042     -2.023469      5.488065
  H      -5.275984     -2.342805      5.226064
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.128334882981
  N      -2.985088     -3.700684      2.517517
  C      -2.574807     -4.651058      1.488317
  C      -2.233221     -5.992725      2.125989
  N      -3.265842     -6.324222      3.133925
  C      -4.510023     -6.835349      2.518488
  C      -5.671670     -6.617494      3.468128
  N      -5.636738     -5.249420      3.963799
  Mo     -3.819035     -4.435035      4.157039
  N      -2.513234     -5.142219      5.454821
  C      -1.877811     -6.423660      5.159803
  C      -2.756722     -7.213710      4.201157
  H      -1.738464     -7.037444      6.066138
  H      -0.866880     -6.284282      4.723074
  H      -3.630192     -7.596516      4.749549
  H      -2.210920     -8.076774      3.771469
  H      -6.607269     -6.836607      2.921098
  H      -5.625517     -7.355242      4.294202
  H      -4.681768     -6.258383      1.597860
  H      -4.403586     -7.901662      2.243362
  H      -1.698868     -4.302731      0.920474
  H      -3.385061     -4.778855      0.745175
  H      -1.275960     -5.903705      2.657909
  H      -2.139794     -6.803955      1.379761
  C       0.147403     -3.188161      3.226254
  N      -1.119985     -2.648980      3.733439
  C      -2.223512     -2.465510      2.754073
  C      -1.757736     -1.732402      1.479622
  C      -2.936035     -1.352771      0.608298
  C      -3.828076     -0.362794      1.023212
  C      -4.964674     -0.034622      0.262636
  C      -5.229451     -0.692193     -0.931210
  C      -4.343685     -1.672529     -1.364990
  C      -3.203920     -1.994507     -0.601321
  C      -7.855111     -6.853410      5.968068
  N      -6.966322     -5.687297      6.013399
  C      -6.771319     -4.854704      4.801661
  C      -8.075028     -4.733269      3.979030
  C      -9.262793     -4.128649      4.693896
  C     -10.539213     -4.318688      4.153633
  C     -11.659730     -3.757822      4.759090
  C     -11.525950     -2.991871      5.928382
  C     -10.264212     -2.796175      6.477389
  C      -9.143001     -3.358250      5.867106
  C      -3.635995     -5.852080      8.039383
  N      -3.136206     -4.517755      7.758217
  C      -2.142583     -4.437022      6.699903
  C      -0.746549     -4.830415      7.218557
  C      -0.204389     -3.847025      8.223277
  C      -0.067131     -4.188911      9.588481
  C       0.461893     -3.284913     10.519917
  C       0.856158     -2.016915     10.100298
  C       0.713575     -1.658319      8.740886
  C       0.186119     -2.566605      7.813877
  H       0.060822     -4.123803      2.635365
  H       0.809664     -3.392410      4.086206
  H       0.658595     -2.443449      2.592279
  H      -1.507852     -3.325600      4.413069
  H      -2.940586     -1.793163      3.252119
  H      -1.041353     -2.338067      0.908068
  H      -1.218073     -0.826765      1.806809
  H      -3.634355      0.152809      1.959923
  H      -5.645425      0.738298      0.606928
  H      -6.120161     -0.440537     -1.522346
  H      -4.536470     -2.189313     -2.298731
  H      -2.516766     -2.760864     -0.947403
  H      -7.779486     -7.377692      6.935266
  H      -8.904964     -6.533263      5.851370
  H      -7.643976     -7.588759      5.168463
  H      -6.047029     -5.934437      6.411338
  H      -6.515274     -3.837330      5.153797
  H      -7.828093     -4.110826      3.096031
  H      -8.372155     -5.721361      3.576802
  H     -10.650478     -4.921444      3.242313
  H     -12.639817     -3.923368      4.320600
  H     -12.399682     -2.555795      6.410484
  H     -10.146348     -2.205806      7.395387
  H      -8.168001     -3.215643      6.328242
  H      -2.794878     -6.536496      8.404853
  H      -4.110631     -6.355556      7.150505
  H      -4.388288     -5.773951      8.849720
  H      -3.920656     -3.900634      7.462014
  H      -2.090173     -3.371239      6.458339
  H      -0.064339     -4.881259      6.359762
  H      -0.776742     -5.833903      7.661882
  H      -0.375490     -5.180545      9.918950
  H       0.565631     -3.574728     11.577976
  H       1.275253     -1.309968     10.824137
  H       1.016821     -0.668162      8.404796
  H       0.074810     -2.278673      6.757299
  N      -4.353664     -2.751436      5.214898
  H      -3.698515     -2.025561      5.494073
  H      -5.311970     -2.315896      5.200327
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.145344136252
  N      -2.986993     -3.683501      2.530582
  C      -2.579174     -4.636738      1.499062
  C      -2.241575     -5.978665      2.138710
  N      -3.274083     -6.302772      3.151944
  C      -4.522341     -6.815449      2.540126
  C      -5.685001     -6.588022      3.492192
  N      -5.646318     -5.217802      3.986379
  Mo     -3.823637     -4.408001      4.171065
  N      -2.512171     -5.115432      5.465872
  C      -1.879028     -6.398335      5.173753
  C      -2.761517     -7.189314      4.219855
  H      -1.737808     -7.009559      6.081060
  H      -0.869249     -6.262161      4.734320
  H      -3.632081     -7.568856      4.773377
  H      -2.218809     -8.052967      3.791451
  H      -6.623147     -6.805187      2.949988
  H      -5.638957     -7.322836      4.321034
  H      -4.692760     -6.243953      1.616668
  H      -4.417923     -7.882521      2.271417
  H      -1.704265     -4.289985      0.928371
  H      -3.391963     -4.762697      0.759817
  H      -1.282175     -5.891438      2.667756
  H      -2.152974     -6.792420      1.394772
  C       0.134422     -3.164223      3.214197
  N      -1.119235     -2.621331      3.725775
  C      -2.222985     -2.451585      2.756039
  C      -1.769537     -1.729489      1.483274
  C      -2.942759     -1.363155      0.623238
  C      -3.828102     -0.355229      1.042203
  C      -4.951234     -0.051441      0.294706
  C      -5.214270     -0.754114     -0.891159
  C      -4.333841     -1.748158     -1.328282
  C      -3.207157     -2.045150     -0.577836
  C      -7.851717     -6.839213      5.914064
  N      -6.973492     -5.670311      6.000362
  C      -6.784008     -4.833852      4.821609
  C      -8.059665     -4.720555      3.997015
  C      -9.283704     -4.139558      4.689019
  C     -10.535667     -4.339111      4.118037
  C     -11.698226     -3.800715      4.688921
  C     -11.630183     -3.047800      5.856861
  C     -10.392477     -2.844337      6.440209
  C      -9.227624     -3.384050      5.864407
  C      -3.636636     -5.789308      8.056928
  N      -3.113902     -4.478799      7.784612
  C      -2.135266     -4.413916      6.714364
  C      -0.741237     -4.831156      7.221830
  C      -0.164921     -3.869381      8.222168
  C      -0.039320     -4.233179      9.556349
  C       0.522304     -3.346185     10.466879
  C       0.967694     -2.072557     10.050651
  C       0.836296     -1.694085      8.726293
  C       0.274289     -2.583991      7.821848
  H       0.046556     -4.099310      2.626850
  H       0.791173     -3.365960      4.064695
  H       0.638994     -2.426031      2.583423
  H      -1.507255     -3.294608      4.412429
  H      -2.935635     -1.782854      3.255107
  H      -1.061768     -2.337824      0.903906
  H      -1.229625     -0.827459      1.808204
  H      -3.635642      0.193624      1.974939
  H      -5.628171      0.733545      0.643313
  H      -6.099123     -0.525987     -1.471652
  H      -4.525148     -2.300152     -2.253927
  H      -2.525212     -2.827395     -0.924090
  H      -7.801913     -7.390352      6.876254
  H      -8.889154     -6.520651      5.781883
  H      -7.628053     -7.563320      5.092628
  H      -6.082914     -5.904436      6.383519
  H      -6.548426     -3.832690      5.187384
  H      -7.794623     -4.097007      3.133915
  H      -8.330410     -5.690015      3.585195
  H     -10.596835     -4.931896      3.206031
  H     -12.660419     -3.973481      4.223842
  H     -12.538182     -2.628949      6.310704
  H     -10.326892     -2.264676      7.360335
  H      -8.271810     -3.234222      6.356345
  H      -2.816874     -6.484128      8.401658
  H      -4.134259     -6.267414      7.161972
  H      -4.369269     -5.712127      8.861623
  H      -3.902004     -3.819766      7.514691
  H      -2.072426     -3.347551      6.476159
  H      -0.075507     -4.892114      6.352717
  H      -0.777290     -5.830623      7.663632
  H      -0.386628     -5.229402      9.882723
  H       0.614684     -3.650796     11.502719
  H       1.414133     -1.379857     10.758375
  H       1.180411     -0.700882      8.391632
  H       0.177122     -2.281185      6.786706
  N      -4.365756     -2.730643      5.246034
  H      -3.697671     -1.990659      5.529437
  H      -5.278092     -2.329091      5.249965
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.149063695970
  N      -2.991354     -3.685338      2.515105
  C      -2.569908     -4.634175      1.488703
  C      -2.218555     -5.972065      2.129180
  N      -3.250064     -6.306212      3.136754
  C      -4.494468     -6.822670      2.523171
  C      -5.659422     -6.613019      3.473725
  N      -5.634042     -5.244877      3.974284
  Mo     -3.817349     -4.419757      4.158269
  N      -2.501261     -5.116125      5.451590
  C      -1.858839     -6.392782      5.160707
  C      -2.733953     -7.189330      4.205012
  H      -1.715847     -7.001705      6.070509
  H      -0.851273     -6.247886      4.725334
  H      -3.601757     -7.577836      4.754271
  H      -2.183910     -8.046709      3.776765
  H      -6.593534     -6.835656      2.925789
  H      -5.608158     -7.352562      4.296892
  H      -4.667133     -6.248673      1.603821
  H      -4.384086     -7.887874      2.249462
  H      -1.697895     -4.276612      0.920939
  H      -3.379144     -4.769628      0.746104
  H      -1.261020     -5.879943      2.662128
  H      -2.121957     -6.784664      1.383729
  C       0.125750     -3.146186      3.220326
  N      -1.129222     -2.605782      3.718824
  C      -2.236579     -2.447107      2.742691
  C      -1.791841     -1.726817      1.464765
  C      -2.970819     -1.367064      0.606815
  C      -3.859582     -0.371265      1.018344
  C      -4.984955     -0.081903      0.268112
  C      -5.248806     -0.790536     -0.913037
  C      -4.363601     -1.769217     -1.340315
  C      -3.234068     -2.048871     -0.588501
  C      -7.835178     -6.836327      5.946141
  N      -6.970160     -5.679219      5.999859
  C      -6.776323     -4.862147      4.808196
  C      -8.066709     -4.740314      3.986959
  C      -9.251337     -4.129069      4.695781
  C     -10.536366     -4.294013      4.145311
  C     -11.653796     -3.715027      4.738541
  C     -11.505788     -2.956248      5.905593
  C     -10.234426     -2.787739      6.466059
  C      -9.118400     -3.366467      5.865440
  C      -3.687536     -5.860987      8.030296
  N      -3.157360     -4.522397      7.777801
  C      -2.142258     -4.419243      6.711624
  C      -0.728437     -4.834127      7.204023
  C      -0.176181     -3.871572      8.224933
  C      -0.036919     -4.236793      9.562681
  C       0.479199     -3.341794     10.510196
  C       0.863344     -2.059766     10.128557
  C       0.725867     -1.682088      8.794340
  C       0.210718     -2.579516      7.850993
  H       0.043465     -4.091975      2.644954
  H       0.780146     -3.332463      4.080737
  H       0.628039     -2.412007      2.582278
  H      -1.508320     -3.278374      4.407965
  H      -2.959682     -1.783395      3.241053
  H      -1.081796     -2.333313      0.885318
  H      -1.253458     -0.824368      1.782312
  H      -3.666465      0.177741      1.947580
  H      -5.665685      0.692767      0.608518
  H      -6.137353     -0.576204     -1.496380
  H      -4.556766     -2.327124     -2.262495
  H      -2.547787     -2.821020     -0.927457
  H      -7.762786     -7.356498      6.901492
  H      -8.875673     -6.516846      5.829144
  H      -7.608842     -7.572857      5.151713
  H      -6.072315     -5.923167      6.393557
  H      -6.536501     -3.853959      5.163685
  H      -7.817275     -4.109177      3.116389
  H      -8.359896     -5.724231      3.576334
  H     -10.658123     -4.889069      3.234980
  H     -12.642808     -3.858919      4.289738
  H     -12.375745     -2.504406      6.377162
  H     -10.106797     -2.202048      7.379131
  H      -8.137567     -3.239901      6.328091
  H      -2.920970     -6.509157      8.396073
  H      -4.129675     -6.345775      7.143795
  H      -4.448773     -5.816855      8.801163
  H      -3.921874     -3.874248      7.487210
  H      -2.092284     -3.331016      6.488801
  H      -0.046718     -4.862891      6.323648
  H      -0.748513     -5.860341      7.629704
  H      -0.341933     -5.238722      9.867095
  H       0.578108     -3.645828     11.551450
  H       1.270052     -1.359979     10.867822
  H       1.024359     -0.683176      8.485499
  H       0.105850     -2.275715      6.805680
  N      -4.364946     -2.744507      5.230278
  H      -3.713292     -2.005967      5.509676
  H      -5.308726     -2.322198      5.208147
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.147597079930
  N      -2.968302     -3.705090      2.530852
  C      -2.551999     -4.650453      1.502675
  C      -2.206543     -5.991441      2.138588
  N      -3.238463     -6.327738      3.142574
  C      -4.477569     -6.840166      2.522593
  C      -5.644775     -6.627162      3.464467
  N      -5.614430     -5.261437      3.966640
  Mo     -3.801401     -4.441904      4.167485
  N      -2.488963     -5.142741      5.459630
  C      -1.855409     -6.422738      5.171595
  C      -2.731000     -7.213364      4.212076
  H      -1.718898     -7.033278      6.080893
  H      -0.845156     -6.285800      4.740339
  H      -3.603005     -7.594272      4.759195
  H      -2.185979     -8.075618      3.786658
  H      -6.575200     -6.843447      2.908836
  H      -5.605992     -7.368968      4.285804
  H      -4.645750     -6.262432      1.604184
  H      -4.368060     -7.905352      2.245323
  H      -1.677106     -4.297891      0.937333
  H      -3.358649     -4.779973      0.757934
  H      -1.251371     -5.899524      2.672634
  H      -2.107892     -6.800919      1.390995
  C       0.152524     -3.189145      3.218654
  N      -1.103324     -2.636960      3.736149
  C      -2.217090     -2.465845      2.763627
  C      -1.771519     -1.728654      1.479554
  C      -2.970700     -1.352155      0.625655
  C      -3.867013     -0.352375      1.044740
  C      -5.028124     -0.037036      0.299821
  C      -5.310124     -0.716458     -0.879955
  C      -4.418850     -1.705298     -1.317345
  C      -3.255316     -2.011663     -0.570915
  C      -7.900588     -6.843870      5.951990
  N      -6.993612     -5.695903      6.003803
  C      -6.763254     -4.866717      4.791747
  C      -8.066169     -4.732778      3.956172
  C      -9.251334     -4.120142      4.663720
  C     -10.554085     -4.295660      4.130990
  C     -11.673415     -3.724864      4.736056
  C     -11.511715     -2.963093      5.892740
  C     -10.221611     -2.781687      6.433309
  C      -9.104249     -3.354162      5.823561
  C      -3.678930     -5.866757      7.999395
  N      -3.148262     -4.527365      7.744916
  C      -2.132648     -4.432559      6.706559
  C      -0.740217     -4.817781      7.233662
  C      -0.191467     -3.837967      8.235150
  C      -0.068089     -4.181140      9.593108
  C       0.466964     -3.282811     10.517447
  C       0.881410     -2.018172     10.097724
  C       0.751713     -1.656558      8.745716
  C       0.219750     -2.559561      7.824388
  H       0.051113     -4.129801      2.638786
  H       0.818981     -3.392681      4.074009
  H       0.663652     -2.455558      2.573212
  H      -1.473936     -3.306256      4.420176
  H      -2.935910     -1.798476      3.268992
  H      -1.056772     -2.335927      0.898456
  H      -1.230784     -0.819484      1.794337
  H      -3.662324      0.177461      1.970043
  H      -5.713969      0.742944      0.645871
  H      -6.221760     -0.478012     -1.458755
  H      -4.626838     -2.241887     -2.241919
  H      -2.565392     -2.788062     -0.920325
  H      -7.856328     -7.357048      6.925793
  H      -8.948185     -6.505101      5.806906
  H      -7.679415     -7.589300      5.170257
  H      -6.073690     -5.957922      6.429905
  H      -6.503854     -3.851519      5.150490
  H      -7.812505     -4.107919      3.079720
  H      -8.367901     -5.717639      3.551565
  H     -10.687693     -4.895862      3.229633
  H     -12.675428     -3.879818      4.306248
  H     -12.384121     -2.519585      6.373420
  H     -10.082668     -2.194577      7.339291
  H      -8.112288     -3.223008      6.271025
  H      -2.878642     -6.546716      8.364061
  H      -4.141316     -6.349849      7.103485
  H      -4.437308     -5.813752      8.806137
  H      -3.889089     -3.916179      7.454346
  H      -2.079582     -3.367958      6.468848
  H      -0.060530     -4.873161      6.383250
  H      -0.773928     -5.814247      7.677073
  H      -0.391582     -5.168903      9.921907
  H       0.561867     -3.573510     11.567433
  H       1.306175     -1.316748     10.814996
  H       1.072163     -0.667990      8.406908
  H       0.124229     -2.268191      6.765649
  N      -4.350306     -2.763375      5.226448
  H      -3.699489     -2.036675      5.500323
  H      -5.259414     -2.343756      5.225991
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.141304571183
  N      -2.969162     -3.699642      2.524144
  C      -2.558306     -4.653119      1.496729
  C      -2.225000     -5.995306      2.137751
  N      -3.260903     -6.319089      3.145865
  C      -4.505198     -6.827247      2.528812
  C      -5.669607     -6.602490      3.475312
  N      -5.628731     -5.235734      3.975284
  Mo     -3.808844     -4.425396      4.161888
  N      -2.497571     -5.127963      5.457803
  C      -1.871998     -6.415595      5.172929
  C      -2.756756     -7.204694      4.217901
  H      -1.739277     -7.025044      6.082878
  H      -0.859040     -6.288364      4.738440
  H      -3.632212     -7.575655      4.770132
  H      -2.218776     -8.073949      3.793920
  H      -6.604835     -6.814076      2.924741
  H      -5.631774     -7.342207      4.300116
  H      -4.671880     -6.252013      1.607139
  H      -4.400740     -7.893647      2.256784
  H      -1.679524     -4.307733      0.931412
  H      -3.366698     -4.778691      0.752271
  H      -1.268347     -5.909769      2.670154
  H      -2.135149     -6.807777      1.393029
  C       0.155500     -3.198687      3.202120
  N      -1.097738     -2.629177      3.720338
  C      -2.210633     -2.463333      2.750332
  C      -1.763340     -1.734631      1.470155
  C      -2.951517     -1.354302      0.620053
  C      -3.823520     -0.318758      1.035625
  C      -4.971270      0.001438      0.299159
  C      -5.265810     -0.709520     -0.867523
  C      -4.398251     -1.733429     -1.302315
  C      -3.247675     -2.044343     -0.564703
  C      -7.860019     -6.823117      5.935006
  N      -6.977868     -5.669579      5.996571
  C      -6.770104     -4.841589      4.804827
  C      -8.051738     -4.717835      3.979845
  C      -9.264465     -4.129802      4.680291
  C     -10.526919     -4.326554      4.128813
  C     -11.672391     -3.779348      4.716014
  C     -11.578031     -3.023694      5.880713
  C     -10.330237     -2.823289      6.443245
  C      -9.183526     -3.369166      5.849522
  C      -3.656669     -5.857200      8.036783
  N      -3.145412     -4.520763      7.764913
  C      -2.138258     -4.425545      6.708214
  C      -0.733956     -4.822285      7.219370
  C      -0.181379     -3.846297      8.223747
  C      -0.051495     -4.198852      9.580330
  C       0.488667     -3.302034     10.506077
  C       0.905076     -2.031114     10.087077
  C       0.770010     -1.662807      8.737529
  C       0.229783     -2.563163      7.817459
  H       0.046295     -4.150771      2.629170
  H       0.825949     -3.392939      4.057200
  H       0.670409     -2.472080      2.542707
  H      -1.485789     -3.289409      4.419429
  H      -2.923650     -1.794163      3.256066
  H      -1.060667     -2.348873      0.885768
  H      -1.214970     -0.830288      1.790251
  H      -3.606128      0.239506      1.952086
  H      -5.637474      0.810505      0.643605
  H      -6.167538     -0.468305     -1.438357
  H      -4.613492     -2.291959     -2.215163
  H      -2.576155     -2.848024     -0.910658
  H      -7.801314     -7.349035      6.893243
  H      -8.899899     -6.493738      5.810745
  H      -7.641834     -7.558415      5.136366
  H      -6.073668     -5.920080      6.397158
  H      -6.524579     -3.835893      5.167526
  H      -7.790189     -4.099281      3.116347
  H      -8.328842     -5.687769      3.567648
  H     -10.607705     -4.921853      3.220706
  H     -12.641623     -3.948660      4.267658
  H     -12.471979     -2.600120      6.349512
  H     -10.243896     -2.243295      7.361339
  H      -8.220081     -3.225016      6.326474
  H      -2.837688     -6.527543      8.396673
  H      -4.115700     -6.350935      7.150594
  H      -4.417436     -5.805518      8.849459
  H      -3.915030     -3.906754      7.477262
  H      -2.092169     -3.351181      6.472262
  H      -0.055350     -4.868466      6.353061
  H      -0.758019     -5.830649      7.659269
  H      -0.376428     -5.192313      9.909363
  H       0.586334     -3.598526     11.557595
  H       1.334735     -1.331501     10.805902
  H       1.091987     -0.671073      8.400787
  H       0.128003     -2.268674      6.764934
  N      -4.349945     -2.742547      5.228006
  H      -3.688266     -2.012210      5.510842
  H      -5.308716     -2.301070      5.177567
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.147104288898
  N      -2.988915     -3.689667      2.520429
  C      -2.573905     -4.638309      1.489197
  C      -2.229568     -5.980369      2.125620
  N      -3.260465     -6.312916      3.136484
  C      -4.510151     -6.824082      2.526535
  C      -5.673951     -6.608262      3.480786
  N      -5.636478     -5.243296      3.987847
  Mo     -3.815972     -4.427682      4.162507
  N      -2.490106     -5.125180      5.449202
  C      -1.859733     -6.407779      5.156660
  C      -2.744973     -7.198547      4.203247
  H      -1.719570     -7.018306      6.064178
  H      -0.849872     -6.272186      4.718500
  H      -3.615457     -7.579543      4.757306
  H      -2.202433     -8.062022      3.773382
  H      -6.610723     -6.820680      2.932831
  H      -5.628616     -7.351772      4.302019
  H      -4.683310     -6.247662      1.607030
  H      -4.405555     -7.889364      2.251450
  H      -1.699873     -4.284337      0.920825
  H      -3.385221     -4.768077      0.746924
  H      -1.270277     -5.893373      2.656101
  H      -2.138566     -6.790572      1.378261
  C       0.129093     -3.163978      3.199278
  N      -1.118195     -2.608691      3.712054
  C      -2.236070     -2.449680      2.749412
  C      -1.800908     -1.714830      1.477217
  C      -2.981089     -1.363448      0.624433
  C      -3.869279     -0.387275      1.045277
  C      -4.993252     -0.111605      0.302310
  C      -5.258078     -0.813347     -0.885926
  C      -4.374678     -1.772014     -1.324823
  C      -3.247559     -2.042761     -0.577942
  C      -7.851993     -6.859465      5.905299
  N      -6.974300     -5.695133      5.997886
  C      -6.773542     -4.853996      4.820341
  C      -8.051154     -4.706093      3.984524
  C      -9.243704     -4.100141      4.688672
  C     -10.508730     -4.271386      4.117608
  C     -11.633257     -3.703647      4.704196
  C     -11.513201     -2.949489      5.888933
  C     -10.262745     -2.772947      6.469611
  C      -9.137341     -3.341024      5.876704
  C      -3.628299     -5.860674      8.035851
  N      -3.119214     -4.536855      7.781037
  C      -2.128127     -4.434720      6.710642
  C      -0.717966     -4.833725      7.205943
  C      -0.175438     -3.859117      8.221332
  C      -0.050963     -4.206268      9.570475
  C       0.457831     -3.300526     10.515323
  C       0.849041     -2.025985     10.119275
  C       0.724412     -1.665606      8.774568
  C       0.216254     -2.574328      7.834781
  H       0.029646     -4.107056      2.628536
  H       0.794563     -3.357331      4.048793
  H       0.631159     -2.436865      2.553536
  H      -1.498825     -3.273184      4.411489
  H      -2.956927     -1.794335      3.257519
  H      -1.089355     -2.305541      0.889630
  H      -1.270616     -0.813125      1.805499
  H      -3.673773      0.159026      1.980053
  H      -5.672844      0.647172      0.651973
  H      -6.142925     -0.605195     -1.463337
  H      -4.565981     -2.320059     -2.251776
  H      -2.561403     -2.796851     -0.925596
  H      -7.798872     -7.410798      6.860589
  H      -8.889828     -6.537579      5.775497
  H      -7.623302     -7.580595      5.088059
  H      -6.090404     -5.939955      6.387002
  H      -6.523420     -3.852250      5.193803
  H      -7.782099     -4.060804      3.123039
  H      -8.347989     -5.683745      3.549925
  H     -10.608711     -4.863433      3.194143
  H     -12.605801     -3.853109      4.239035
  H     -12.390203     -2.506797      6.355694
  H     -10.156281     -2.190820      7.397897
  H      -8.169796     -3.209437      6.360184
  H      -2.820034     -6.525325      8.378695
  H      -4.099910     -6.339522      7.145246
  H      -4.373410     -5.810344      8.821408
  H      -3.910133     -3.898787      7.505677
  H      -2.086768     -3.354521      6.489157
  H      -0.040730     -4.863996      6.328711
  H      -0.732325     -5.851031      7.636905
  H      -0.362621     -5.202612      9.886418
  H       0.545699     -3.591861     11.566959
  H       1.250526     -1.317341     10.857228
  H       1.026883     -0.672515      8.456223
  H       0.119692     -2.285151      6.787353
  N      -4.356568     -2.765790      5.257333
  H      -3.696836     -2.029919      5.541935
  H      -5.259357     -2.358766      5.253380
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.148639494008
  N      -2.972683     -3.700969      2.526783
  C      -2.538648     -4.650854      1.506227
  C      -2.195218     -5.989500      2.152248
  N      -3.235305     -6.324685      3.152482
  C      -4.475123     -6.844275      2.528979
  C      -5.649697     -6.633269      3.468272
  N      -5.623722     -5.265116      3.972493
  Mo     -3.809540     -4.436134      4.164838
  N      -2.493586     -5.121994      5.466117
  C      -1.858230     -6.405814      5.187837
  C      -2.729155     -7.203716      4.230458
  H      -1.724711     -7.011573      6.101873
  H      -0.846501     -6.271505      4.759843
  H      -3.601472     -7.583614      4.777360
  H      -2.181567     -8.067311      3.812807
  H      -6.578338     -6.850759      2.908741
  H      -5.611859     -7.375839      4.289588
  H      -4.641063     -6.269790      1.608051
  H      -4.362098     -7.910411      2.255735
  H      -1.658970     -4.295045      0.949534
  H      -3.337098     -4.786762      0.753345
  H      -1.242955     -5.895058      2.694523
  H      -2.089709     -6.802772      1.408076
  C       0.134554     -3.142475      3.233352
  N      -1.120664     -2.608576      3.729857
  C      -2.232219     -2.452196      2.759722
  C      -1.796750     -1.705897      1.483759
  C      -2.991778     -1.348849      0.630467
  C      -3.899702     -0.379114      1.050034
  C      -5.048650     -0.097712      0.308067
  C      -5.313772     -0.786293     -0.875174
  C      -4.409812     -1.740462     -1.313069
  C      -3.257379     -2.012892     -0.568236
  C      -7.877295     -6.826014      5.935779
  N      -6.991873     -5.679113      5.992345
  C      -6.773960     -4.869229      4.793859
  C      -8.063723     -4.735016      3.962878
  C      -9.256817     -4.119294      4.659859
  C     -10.557046     -4.284529      4.111644
  C     -11.690054     -3.704306      4.695577
  C     -11.542959     -2.943333      5.849512
  C     -10.254139     -2.774794      6.409331
  C      -9.123242     -3.355299      5.818539
  C      -3.681829     -5.852412      8.018478
  N      -3.155474     -4.513110      7.768414
  C      -2.141348     -4.418732      6.722437
  C      -0.743080     -4.820648      7.235493
  C      -0.171990     -3.858030      8.241966
  C      -0.020638     -4.228492      9.565566
  C       0.542796     -3.344659     10.479108
  C       0.958581     -2.065137     10.079480
  C       0.798275     -1.676906      8.766545
  C       0.240570     -2.565920      7.854168
  H       0.057866     -4.074416      2.653902
  H       0.786985     -3.342140      4.087967
  H       0.633229     -2.403729      2.609953
  H      -1.487580     -3.280743      4.416454
  H      -2.960946     -1.798389      3.263458
  H      -1.074128     -2.293648      0.895181
  H      -1.272340     -0.798866      1.809647
  H      -3.709001      0.153011      1.979898
  H      -5.745214      0.654993      0.655781
  H      -6.220908     -0.577779     -1.451435
  H      -4.604802     -2.285093     -2.239499
  H      -2.556973     -2.764662     -0.916000
  H      -7.822681     -7.345320      6.899514
  H      -8.921698     -6.498012      5.806064
  H      -7.648099     -7.563281      5.143986
  H      -6.088236     -5.929316      6.399550
  H      -6.524169     -3.864390      5.146552
  H      -7.799528     -4.106480      3.092837
  H      -8.364087     -5.711360      3.556717
  H     -10.680234     -4.882592      3.209866
  H     -12.692979     -3.848817      4.248862
  H     -12.426418     -2.491496      6.312054
  H     -10.127524     -2.187968      7.312303
  H      -8.133600     -3.230171      6.277940
  H      -2.903866     -6.509111      8.403520
  H      -4.123186     -6.349641      7.106331
  H      -4.451350     -5.794609      8.776968
  H      -3.919359     -3.896208      7.470237
  H      -2.088804     -3.344413      6.493597
  H      -0.072668     -4.869765      6.366102
  H      -0.771403     -5.828029      7.673910
  H      -0.344451     -5.229003      9.879199
  H       0.660085     -3.656588     11.502698
  H       1.405472     -1.374057     10.790011
  H       1.119075     -0.677242      8.444346
  H       0.124132     -2.253225      6.821017
  N      -4.366479     -2.763432      5.236590
  H      -3.704750     -2.028334      5.514760
  H      -5.306739     -2.322364      5.188623
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.148562963469
  N      -2.961635     -3.700712      2.526256
  C      -2.549171     -4.648930      1.497529
  C      -2.214699     -5.992909      2.132805
  N      -3.249356     -6.322500      3.137842
  C      -4.492993     -6.826136      2.520102
  C      -5.657982     -6.606699      3.465107
  N      -5.616632     -5.243780      3.974412
  Mo     -3.797819     -4.436194      4.163612
  N      -2.480948     -5.138302      5.450464
  C      -1.858732     -6.425262      5.164438
  C      -2.745121     -7.210267      4.207445
  H      -1.727086     -7.035811      6.073743
  H      -0.846003     -6.299168      4.731520
  H      -3.619991     -7.582476      4.757820
  H      -2.207763     -8.078373      3.781673
  H      -6.590667     -6.812463      2.908497
  H      -5.624490     -7.352396      4.283956
  H      -4.658578     -6.246431      1.601731
  H      -4.390469     -7.891519      2.242527
  H      -1.670265     -4.299327      0.935257
  H      -3.355612     -4.772903      0.750880
  H      -1.258629     -5.910030      2.665951
  H      -2.123880     -6.801382      1.384127
  C       0.164624     -3.199377      3.186087
  N      -1.085586     -2.627538      3.712906
  C      -2.206102     -2.465057      2.751098
  C      -1.772016     -1.739272      1.463078
  C      -2.970151     -1.364599      0.620188
  C      -3.848637     -0.323791      1.038245
  C      -5.011379     -0.000904      0.307872
  C      -5.311427     -0.713068     -0.851120
  C      -4.436717     -1.744919     -1.287809
  C      -3.271208     -2.056186     -0.557092
  C      -7.881254     -6.836438      5.938140
  N      -6.988470     -5.681795      6.001030
  C      -6.762417     -4.847378      4.799990
  C      -8.049948     -4.713140      3.964736
  C      -9.245785     -4.114582      4.670872
  C     -10.519452     -4.305676      4.131278
  C     -11.644488     -3.748788      4.732734
  C     -11.518565     -2.987252      5.895764
  C     -10.259705     -2.790453      6.442554
  C      -9.134523     -3.347519      5.836098
  C      -3.654259     -5.884725      8.015741
  N      -3.146674     -4.534718      7.747814
  C      -2.130296     -4.434600      6.701492
  C      -0.732576     -4.822058      7.228146
  C      -0.195722     -3.838159      8.232831
  C      -0.087763     -4.175409      9.602739
  C       0.431933     -3.272090     10.536817
  C       0.850057     -2.010926     10.114567
  C       0.738659     -1.657177      8.748877
  C       0.217893     -2.563947      7.820700
  H       0.048456     -4.152742      2.614054
  H       0.838719     -3.396707      4.039006
  H       0.679398     -2.473751      2.523354
  H      -1.461018     -3.286280      4.411536
  H      -2.916348     -1.797636      3.264349
  H      -1.071426     -2.356127      0.879115
  H      -1.220605     -0.827468      1.770019
  H      -3.626936      0.233721      1.948262
  H      -5.683166      0.812973      0.652756
  H      -6.224993     -0.471563     -1.417929
  H      -4.658486     -2.306606     -2.196125
  H      -2.594508     -2.864979     -0.904896
  H      -7.828693     -7.359056      6.900224
  H      -8.922737     -6.504502      5.806375
  H      -7.662207     -7.574208      5.145508
  H      -6.074060     -5.940633      6.417837
  H      -6.505300     -3.836444      5.167867
  H      -7.791724     -4.089396      3.099191
  H      -8.338062     -5.690040      3.548996
  H     -10.624098     -4.905479      3.225496
  H     -12.622035     -3.914722      4.296653
  H     -12.395687     -2.555161      6.375059
  H     -10.148813     -2.203922      7.355909
  H      -8.163096     -3.204610      6.294721
  H      -2.846592     -6.540642      8.388886
  H      -4.088957     -6.387004      7.125528
  H      -4.431287     -5.846076      8.818921
  H      -3.903317     -3.936066      7.448980
  H      -2.084162     -3.363399      6.463885
  H      -0.045187     -4.871762      6.375416
  H      -0.762961     -5.824475      7.671594
  H      -0.415716     -5.160874      9.934854
  H       0.511299     -3.556313     11.598857
  H       1.263628     -1.306496     10.839362
  H       1.063243     -0.672655      8.409453
  H       0.134200     -2.280160      6.755599
  N      -4.337631     -2.761215      5.238635
  H      -3.685567     -2.036260      5.516199
  H      -5.269115     -2.328645      5.207852
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.152583497958
  N      -2.970815     -3.697892      2.530334
  C      -2.549716     -4.644788      1.501361
  C      -2.213195     -5.988553      2.136131
  N      -3.248528     -6.320278      3.141455
  C      -4.494726     -6.826510      2.525324
  C      -5.660383     -6.612157      3.475022
  N      -5.620531     -5.250679      3.989033
  Mo     -3.801506     -4.436865      4.168840
  N      -2.474575     -5.134163      5.451485
  C      -1.852689     -6.421445      5.164064
  C      -2.740803     -7.207742      4.209889
  H      -1.718438     -7.031104      6.073220
  H      -0.841046     -6.294743      4.728181
  H      -3.613888     -7.582441      4.762840
  H      -2.203033     -8.074630      3.782155
  H      -6.594513     -6.817597      2.920619
  H      -5.622847     -7.360495      4.291461
  H      -4.663173     -6.246046      1.608012
  H      -4.390755     -7.891034      2.246221
  H      -1.670187     -4.291471      0.942401
  H      -3.353400     -4.770882      0.752032
  H      -1.256809     -5.905291      2.670237
  H      -2.121059     -6.797032      1.387245
  C       0.153457     -3.170605      3.186509
  N      -1.095072     -2.613756      3.711305
  C      -2.221315     -2.455576      2.756746
  C      -1.796985     -1.715400      1.474308
  C      -2.996120     -1.362884      0.628530
  C      -3.892178     -0.377531      1.059139
  C      -5.044654     -0.094047      0.327836
  C      -5.326556     -0.794962     -0.852813
  C      -4.434197     -1.764092     -1.302734
  C      -3.279801     -2.042103     -0.568606
  C      -7.873099     -6.845877      5.918125
  N      -6.984956     -5.690456      6.001375
  C      -6.763311     -4.855574      4.814794
  C      -8.042320     -4.707897      3.977690
  C      -9.243517     -4.097711      4.670946
  C     -10.516041     -4.266450      4.104402
  C     -11.651998     -3.691425      4.679198
  C     -11.536625     -2.933652      5.845701
  C     -10.277457     -2.761708      6.424448
  C      -9.141150     -3.336330      5.843211
  C      -3.627854     -5.877591      8.030473
  N      -3.125059     -4.543819      7.767967
  C      -2.121301     -4.438349      6.708889
  C      -0.715733     -4.830069      7.218377
  C      -0.175793     -3.852628      8.231262
  C      -0.054526     -4.201961      9.586996
  C       0.463855     -3.298567     10.524159
  C       0.866891     -2.024415     10.117031
  C       0.742353     -1.659593      8.766445
  C       0.225090     -2.567036      7.834090
  H       0.044623     -4.118188      2.614357
  H       0.829224     -3.364193      4.037032
  H       0.658077     -2.441638      2.528713
  H      -1.467804     -3.274572      4.414172
  H      -2.939186     -1.800377      3.273269
  H      -1.083554     -2.308284      0.882616
  H      -1.265384     -0.805938      1.794085
  H      -3.682874      0.170116      1.988298
  H      -5.729634      0.673183      0.685005
  H      -6.230492     -0.580242     -1.419804
  H      -4.638021     -2.309945     -2.225156
  H      -2.587552     -2.802617     -0.925117
  H      -7.824141     -7.387219      6.876073
  H      -8.913972     -6.514755      5.786356
  H      -7.648934     -7.571847      5.110159
  H      -6.086780     -5.944814      6.408195
  H      -6.507113     -3.853100      5.186015
  H      -7.768784     -4.077360      3.116734
  H      -8.336903     -5.678643      3.557233
  H     -10.613606     -4.861970      3.193971
  H     -12.630540     -3.838771      4.218240
  H     -12.423012     -2.486236      6.302659
  H     -10.174711     -2.178394      7.341721
  H      -8.169145     -3.209595      6.325635
  H      -2.812044     -6.538539      8.398582
  H      -4.072649     -6.371285      7.144789
  H      -4.396537     -5.826083      8.818947
  H      -3.905177     -3.929312      7.478668
  H      -2.080956     -3.361054      6.481634
  H      -0.034918     -4.866857      6.350454
  H      -0.734472     -5.842105      7.654305
  H      -0.371754     -5.197662      9.908119
  H       0.553252     -3.592232     11.576116
  H       1.278139     -1.318248     10.845781
  H       1.054977     -0.665410      8.439235
  H       0.131260     -2.274837      6.779870
  N      -4.339757     -2.771107      5.260861
  H      -3.677557     -2.039664      5.539583
  H      -5.265025     -2.337192      5.224662
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.150633919026
  N      -2.969637     -3.699791      2.519994
  C      -2.543129     -4.656791      1.502084
  C      -2.201709     -5.994283      2.153344
  N      -3.242268     -6.324259      3.154218
  C      -4.484564     -6.838072      2.533120
  C      -5.658888     -6.617286      3.470375
  N      -5.624554     -5.249837      3.976293
  Mo     -3.808219     -4.430197      4.163200
  N      -2.494417     -5.114359      5.464997
  C      -1.865253     -6.403112      5.192402
  C      -2.739450     -7.201017      4.235495
  H      -1.737121     -7.006885      6.109379
  H      -0.850564     -6.275728      4.766490
  H      -3.614954     -7.575985      4.782844
  H      -2.194253     -8.069321      3.821027
  H      -6.587207     -6.827379      2.907084
  H      -5.629050     -7.360410      4.292236
  H      -4.647401     -6.265501      1.609354
  H      -4.378119     -7.905395      2.263101
  H      -1.664488     -4.305908      0.939523
  H      -3.345971     -4.794758      0.751580
  H      -1.249263     -5.900162      2.695799
  H      -2.097754     -6.809665      1.411032
  C       0.135010     -3.170301      3.206568
  N      -1.110227     -2.597328      3.713484
  C      -2.224890     -2.453565      2.745567
  C      -1.794541     -1.722509      1.468465
  C      -2.984531     -1.351761      0.632074
  C      -3.875098     -0.357389      1.056518
  C      -5.018755     -0.057318      0.327751
  C      -5.297252     -0.752440     -0.845268
  C      -4.412960     -1.736721     -1.288190
  C      -3.261842     -2.021623     -0.556403
  C      -7.870968     -6.814500      5.923697
  N      -6.991409     -5.665678      5.986408
  C      -6.775123     -4.850743      4.793432
  C      -8.052197     -4.711529      3.949479
  C      -9.248515     -4.114805      4.653379
  C     -10.519350     -4.307502      4.100710
  C     -11.645309     -3.758314      4.701987
  C     -11.521141     -3.000173      5.879192
  C     -10.265397     -2.798308      6.436124
  C      -9.139507     -3.348758      5.829758
  C      -3.689009     -5.855939      8.009702
  N      -3.157393     -4.515105      7.768369
  C      -2.146233     -4.417695      6.724662
  C      -0.753924     -4.821885      7.242422
  C      -0.180972     -3.852166      8.237880
  C      -0.043143     -4.203337      9.573777
  C       0.515814     -3.314181     10.487271
  C       0.943715     -2.050954     10.074396
  C       0.799393     -1.683551      8.746967
  C       0.242892     -2.576102      7.837105
  H       0.033731     -4.118134      2.642346
  H       0.789555     -3.369391      4.055721
  H       0.645991     -2.450103      2.563579
  H      -1.482194     -3.257116      4.416351
  H      -2.947854     -1.794814      3.247962
  H      -1.091648     -2.323761      0.875147
  H      -1.250560     -0.821549      1.787703
  H      -3.679096      0.172091      1.975989
  H      -5.703440      0.714213      0.677873
  H      -6.207974     -0.538297     -1.412901
  H      -4.626757     -2.298795     -2.208765
  H      -2.578985     -2.800325     -0.908840
  H      -7.824307     -7.330243      6.885792
  H      -8.909925     -6.487858      5.782877
  H      -7.634556     -7.555256      5.138529
  H      -6.099587     -5.918286      6.389329
  H      -6.525842     -3.847313      5.151704
  H      -7.783734     -4.064950      3.088683
  H      -8.344734     -5.690824      3.514494
  H     -10.622535     -4.905162      3.185209
  H     -12.622259     -3.926967      4.255081
  H     -12.398948     -2.573491      6.357853
  H     -10.156437     -2.210837      7.355151
  H      -8.169927     -3.197914      6.291805
  H      -2.914153     -6.510731      8.382453
  H      -4.135482     -6.337607      7.102512
  H      -4.456118     -5.817210      8.774636
  H      -3.918638     -3.899704      7.467281
  H      -2.091532     -3.347546      6.498824
  H      -0.083599     -4.885861      6.379262
  H      -0.791401     -5.818265      7.689155
  H      -0.378951     -5.191379      9.899610
  H       0.618408     -3.609833     11.524904
  H       1.387178     -1.356944     10.785623
  H       1.129534     -0.698150      8.414618
  H       0.136641     -2.280357      6.798478
  N      -4.367687     -2.760022      5.241050
  H      -3.713123     -2.025305      5.518219
  H      -5.283979     -2.330614      5.197875
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.153058276767
  N      -2.964410     -3.703887      2.531461
  C      -2.540673     -4.651322      1.504560
  C      -2.202344     -5.993654      2.143520
  N      -3.239604     -6.326335      3.146189
  C      -4.483018     -6.836319      2.526823
  C      -5.653004     -6.622722      3.470919
  N      -5.616995     -5.259957      3.984427
  Mo     -3.800635     -4.440382      4.166720
  N      -2.474843     -5.129926      5.453230
  C      -1.851145     -6.418149      5.173615
  C      -2.733988     -7.209145      4.219617
  H      -1.719441     -7.024060      6.086521
  H      -0.838505     -6.292754      4.741997
  H      -3.607551     -7.582191      4.771025
  H      -2.194711     -8.077220      3.797559
  H      -6.584267     -6.829544      2.911628
  H      -5.618905     -7.371358      4.287296
  H      -4.649623     -6.258131      1.607840
  H      -4.375465     -7.901675      2.249991
  H      -1.660614     -4.297765      0.946508
  H      -3.342946     -4.780014      0.753526
  H      -1.247725     -5.906324      2.681281
  H      -2.105438     -6.803935      1.396256
  C       0.146776     -3.167201      3.194561
  N      -1.097093     -2.603746      3.712224
  C      -2.223517     -2.456564      2.756304
  C      -1.802641     -1.716659      1.476069
  C      -3.001756     -1.361501      0.635009
  C      -3.887818     -0.355621      1.054750
  C      -5.041081     -0.068610      0.327353
  C      -5.329086     -0.782901     -0.837127
  C      -4.445880     -1.772853     -1.275580
  C      -3.290951     -2.052573     -0.546536
  C      -7.889820     -6.844862      5.905150
  N      -6.998851     -5.694219      5.990524
  C      -6.765898     -4.861380      4.803479
  C      -8.044001     -4.707572      3.962530
  C      -9.236767     -4.098528      4.663172
  C     -10.520454     -4.275232      4.116419
  C     -11.646684     -3.701286      4.705717
  C     -11.509814     -2.935425      5.863816
  C     -10.239427     -2.754079      6.419800
  C      -9.114297     -3.328254      5.824327
  C      -3.648177     -5.887810      8.008606
  N      -3.138735     -4.544726      7.763649
  C      -2.128791     -4.434141      6.712575
  C      -0.724490     -4.825025      7.225378
  C      -0.180362     -3.847671      8.232992
  C      -0.053886     -4.196761      9.582627
  C       0.470272     -3.295070     10.513711
  C       0.874361     -2.022563     10.105656
  C       0.743902     -1.657931      8.761629
  C       0.220841     -2.562848      7.835472
  H       0.042573     -4.108058      2.625475
  H       0.814017     -3.366194      4.041411
  H       0.650602     -2.444003      2.547700
  H      -1.463175     -3.257787      4.420699
  H      -2.946059     -1.804206      3.270742
  H      -1.092467     -2.312394      0.884759
  H      -1.269627     -0.806479      1.793333
  H      -3.672659      0.206102      1.971410
  H      -5.718439      0.717090      0.674934
  H      -6.236092     -0.567152     -1.401054
  H      -4.655082     -2.331159     -2.185968
  H      -2.606929     -2.831569     -0.894647
  H      -7.849626     -7.380443      6.863722
  H      -8.928931     -6.511443      5.765300
  H      -7.659738     -7.573862      5.103983
  H      -6.102051     -5.949538      6.404486
  H      -6.506700     -3.859644      5.175957
  H      -7.772065     -4.069760      3.106163
  H      -8.341842     -5.677279      3.534359
  H     -10.634505     -4.877164      3.212638
  H     -12.634626     -3.855131      4.261357
  H     -12.387757     -2.488711      6.331916
  H     -10.120585     -2.162889      7.326556
  H      -8.135566     -3.192676      6.284176
  H      -2.849137     -6.552683      8.374408
  H      -4.096859     -6.372417      7.104333
  H      -4.411713     -5.841479      8.794349
  H      -3.904448     -3.931717      7.473093
  H      -2.088423     -3.357386      6.487037
  H      -0.043780     -4.866402      6.358687
  H      -0.744547     -5.835470      7.664027
  H      -0.371847     -5.191370      9.905371
  H       0.563532     -3.588450     11.562030
  H       1.290114     -1.318500     10.830395
  H       1.056730     -0.665246      8.433138
  H       0.123299     -2.269767      6.785316
  N      -4.349449     -2.772408      5.249428
  H      -3.690929     -2.040576      5.526148
  H      -5.271264     -2.334285      5.201501
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.151776809825
  N      -2.953945     -3.705116      2.528343
  C      -2.531870     -4.657175      1.504466
  C      -2.202017     -6.000053      2.145604
  N      -3.241788     -6.325711      3.149144
  C      -4.488008     -6.827773      2.530604
  C      -5.655440     -6.605974      3.475618
  N      -5.609095     -5.245573      3.991945
  Mo     -3.788458     -4.438664      4.170554
  N      -2.463307     -5.130363      5.455766
  C      -1.851522     -6.426050      5.177518
  C      -2.742003     -7.211471      4.223413
  H      -1.727169     -7.032867      6.090397
  H      -0.836009     -6.311311      4.745482
  H      -3.619235     -7.578673      4.775635
  H      -2.207917     -8.084125      3.801123
  H      -6.587343     -6.804626      2.915604
  H      -5.627154     -7.354968      4.291404
  H      -4.650599     -6.248810      1.611090
  H      -4.389186     -7.893521      2.254348
  H      -1.649278     -4.307506      0.947843
  H      -3.332481     -4.784248      0.752297
  H      -1.247345     -5.918853      2.682271
  H      -2.109953     -6.810538      1.398671
  C       0.166769     -3.196549      3.163034
  N      -1.073260     -2.615718      3.697547
  C      -2.205743     -2.460904      2.751338
  C      -1.795112     -1.714615      1.463629
  C      -3.010462     -1.357726      0.634885
  C      -3.913301     -0.390317      1.085444
  C      -5.086409     -0.103817      0.370604
  C      -5.384711     -0.788661     -0.814952
  C      -4.487734     -1.743099     -1.285797
  C      -3.310675     -2.022111     -0.567088
  C      -7.881253     -6.828398      5.911769
  N      -6.990636     -5.676549      5.997991
  C      -6.754990     -4.842489      4.810744
  C      -8.026334     -4.689238      3.962882
  C      -9.236952     -4.084441      4.648324
  C     -10.500658     -4.262665      4.072557
  C     -11.643896     -3.696892      4.642590
  C     -11.544941     -2.941582      5.815306
  C     -10.294618     -2.760143      6.403561
  C      -9.150674     -3.324143      5.826029
  C      -3.635730     -5.890594      8.025163
  N      -3.130746     -4.552831      7.768802
  C      -2.120393     -4.438987      6.719152
  C      -0.716665     -4.822589      7.233290
  C      -0.173600     -3.844227      8.244465
  C      -0.058043     -4.192411      9.600733
  C       0.471960     -3.291742     10.529297
  C       0.889405     -2.020037     10.115461
  C       0.764391     -1.653973      8.769042
  C       0.238775     -2.559982      7.842391
  H       0.032295     -4.169726      2.612131
  H       0.859199     -3.371332      4.017855
  H       0.675427     -2.479322      2.465747
  H      -1.447601     -3.266286      4.412252
  H      -2.919744     -1.807982      3.275477
  H      -1.086852     -2.303685      0.858657
  H      -1.259263     -0.805706      1.781426
  H      -3.700101      0.131487      2.015328
  H      -5.778803      0.644421      0.742888
  H      -6.307110     -0.574927     -1.369701
  H      -4.710038     -2.284403     -2.214728
  H      -2.615238     -2.770335     -0.940405
  H      -7.835369     -7.368354      6.867212
  H      -8.919402     -6.492959      5.778485
  H      -7.657093     -7.555482      5.105855
  H      -6.092400     -5.937140      6.413025
  H      -6.492850     -3.842214      5.184399
  H      -7.742136     -4.058140      3.105977
  H      -8.316319     -5.656522      3.533843
  H     -10.584774     -4.857779      3.158505
  H     -12.614369     -3.852848      4.176092
  H     -12.436569     -2.504089      6.271778
  H     -10.204132     -2.181698      7.330177
  H      -8.184109     -3.194326      6.321306
  H      -2.822151     -6.539197      8.397123
  H      -4.069937     -6.381750      7.142776
  H      -4.416033     -5.852747      8.804318
  H      -3.914712     -3.946324      7.470025
  H      -2.083281     -3.362652      6.497202
  H      -0.039678     -4.861101      6.367784
  H      -0.734328     -5.829979      7.671521
  H      -0.382840     -5.186467      9.924110
  H       0.563559     -3.586132     11.575881
  H       1.311633     -1.316375     10.835872
  H       1.088642     -0.660973      8.437109
  H       0.147761     -2.267002      6.787876
  N      -4.326547     -2.771850      5.268328
  H      -3.655903     -2.050264      5.556716
  H      -5.247497     -2.329330      5.217880
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.153473735772
  N      -2.957251     -3.704677      2.532567
  C      -2.534243     -4.652396      1.505586
  C      -2.199977     -5.995777      2.143809
  N      -3.237666     -6.326412      3.147474
  C      -4.483175     -6.832649      2.529453
  C      -5.651755     -6.616400      3.475184
  N      -5.609956     -5.255609      3.992431
  Mo     -3.791444     -4.441599      4.170376
  N      -2.461460     -5.130673      5.452872
  C      -1.844793     -6.422726      5.173492
  C      -2.733173     -7.210542      4.220658
  H      -1.715706     -7.029098      6.086002
  H      -0.831204     -6.303100      4.740882
  H      -3.607752     -7.580401      4.773805
  H      -2.197378     -8.080937      3.797854
  H      -6.583860     -6.817954      2.915409
  H      -5.620367     -7.366881      4.290059
  H      -4.648868     -6.253409      1.610663
  H      -4.379750     -7.898023      2.251998
  H      -1.652581     -4.299667      0.949266
  H      -3.335368     -4.779223      0.753339
  H      -1.244863     -5.911997      2.680416
  H      -2.105923     -6.805214      1.395864
  C       0.157082     -3.173101      3.168798
  N      -1.082520     -2.604562      3.699761
  C      -2.217096     -2.456397      2.754649
  C      -1.810139     -1.711951      1.470128
  C      -3.019440     -1.363903      0.638642
  C      -3.915209     -0.376858      1.072689
  C      -5.077704     -0.095814      0.354727
  C      -5.369273     -0.802430     -0.815655
  C      -4.478767     -1.776552     -1.269265
  C      -3.312431     -2.048173     -0.548558
  C      -7.886986     -6.838956      5.901298
  N      -6.996702     -5.689628      5.992247
  C      -6.758265     -4.854196      4.809605
  C      -8.030249     -4.692729      3.961167
  C      -9.230683     -4.083859      4.653336
  C     -10.503972     -4.258757      4.091648
  C     -11.637034     -3.685607      4.670306
  C     -11.517728     -2.923383      5.834393
  C     -10.257958     -2.744428      6.406568
  C      -9.124925     -3.317909      5.822203
  C      -3.635932     -5.892804      8.011221
  N      -3.128847     -4.550933      7.764960
  C      -2.118605     -4.438562      6.715286
  C      -0.716139     -4.826954      7.231235
  C      -0.175545     -3.849422      8.241375
  C      -0.062156     -4.195292      9.594713
  C       0.458172     -3.293031     10.527752
  C       0.870609     -2.022919     10.118678
  C       0.752043     -1.660972      8.771809
  C       0.233486     -2.567131      7.843263
  H       0.041056     -4.119562      2.603006
  H       0.835422     -3.369217      4.011600
  H       0.659099     -2.451568      2.509259
  H      -1.447077     -3.255497      4.413170
  H      -2.935723     -1.807197      3.277678
  H      -1.099864     -2.300952      0.871050
  H      -1.279941     -0.799130      1.784758
  H      -3.701843      0.170867      1.992869
  H      -5.763311      0.672778      0.713836
  H      -6.284724     -0.593587     -1.372591
  H      -4.694763     -2.334266     -2.185701
  H      -2.622229     -2.813918     -0.908150
  H      -7.850219     -7.376803      6.858110
  H      -8.924831     -6.503559      5.758717
  H      -7.655759     -7.566299      5.098905
  H      -6.102941     -5.947582      6.409083
  H      -6.495326     -3.855836      5.186756
  H      -7.746821     -4.053568      3.107131
  H      -8.328227     -5.659892      3.526665
  H     -10.604145     -4.858057      3.183497
  H     -12.616092     -3.838318      4.214251
  H     -12.401431     -2.477478      6.294784
  H     -10.152376     -2.157513      7.320824
  H      -8.152825     -3.185820      6.298477
  H      -2.831195     -6.553198      8.377992
  H      -4.078017     -6.377700      7.113630
  H      -4.406160     -5.851140      8.794392
  H      -3.902488     -3.938664      7.471814
  H      -2.079012     -3.362322      6.491674
  H      -0.036032     -4.867540      6.367310
  H      -0.736734     -5.834854      7.669584
  H      -0.386012     -5.187917      9.917253
  H       0.542446     -3.584306     11.577867
  H       1.283727     -1.318106     10.844536
  H       1.071623     -0.669987      8.442931
  H       0.144447     -2.276188      6.791661
  N      -4.336561     -2.776080      5.262120
  H      -3.673896     -2.048338      5.541853
  H      -5.255845     -2.332002      5.204391
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.153435606810
  N      -2.956646     -3.709023      2.529550
  C      -2.532427     -4.658159      1.504319
  C      -2.194369     -5.999771      2.145690
  N      -3.230165     -6.330327      3.151184
  C      -4.475437     -6.840529      2.535347
  C      -5.644487     -6.624274      3.480568
  N      -5.605151     -5.261664      3.994999
  Mo     -3.787759     -4.444210      4.169415
  N      -2.453945     -5.125598      5.452037
  C      -1.836529     -6.418080      5.177395
  C      -2.723446     -7.210193      4.226994
  H      -1.707020     -7.021028      6.092731
  H      -0.823291     -6.298981      4.745233
  H      -3.596874     -7.579856      4.781358
  H      -2.186807     -8.080940      3.806673
  H      -6.576235     -6.828494      2.920386
  H      -5.612191     -7.373605      4.296732
  H      -4.642464     -6.264419      1.614864
  H      -4.370020     -7.906786      2.261054
  H      -1.651962     -4.304255      0.946746
  H      -3.333863     -4.788686      0.752457
  H      -1.238518     -5.913320      2.681445
  H      -2.100077     -6.811162      1.399152
  C       0.151819     -3.180034      3.154590
  N      -1.080828     -2.597423      3.688101
  C      -2.220527     -2.457421      2.747815
  C      -1.821296     -1.711059      1.463740
  C      -3.032669     -1.364803      0.636675
  C      -3.922721     -0.368042      1.068184
  C      -5.087809     -0.091700      0.352563
  C      -5.381801     -0.804343     -0.812193
  C      -4.491568     -1.779856     -1.261624
  C      -3.327189     -2.053068     -0.544148
  C      -7.900247     -6.839055      5.887032
  N      -7.005243     -5.692578      5.987196
  C      -6.756654     -4.857083      4.807630
  C      -8.024086     -4.691114      3.958607
  C      -9.220021     -4.080011      4.652611
  C     -10.499301     -4.256690      4.097414
  C     -11.627196     -3.681819      4.681298
  C     -11.495967     -2.916422      5.844123
  C     -10.230204     -2.734825      6.408320
  C      -9.103538     -3.309011      5.817276
  C      -3.643915     -5.902150      7.995722
  N      -3.132816     -4.557734      7.762925
  C      -2.118708     -4.435787      6.718325
  C      -0.714680     -4.819969      7.233831
  C      -0.178947     -3.844870      8.249554
  C      -0.074536     -4.193482      9.600439
  C       0.442156     -3.293444     10.536012
  C       0.859474     -2.022356     10.132099
  C       0.749461     -1.657597      8.788229
  C       0.235175     -2.561416      7.856559
  H       0.024129     -4.138409      2.602642
  H       0.835716     -3.367184      3.997278
  H       0.654206     -2.467161      2.477109
  H      -1.442475     -3.241588      4.410982
  H      -2.939621     -1.811888      3.274445
  H      -1.112041     -2.298324      0.862702
  H      -1.292672     -0.797009      1.777404
  H      -3.700269      0.195627      1.985368
  H      -5.768653      0.686094      0.709192
  H      -6.295968     -0.593246     -1.367195
  H      -4.700402     -2.328316     -2.171011
  H      -2.636892     -2.819427     -0.900917
  H      -7.875898     -7.379118      6.845156
  H      -8.936331     -6.499476      5.733389
  H      -7.664020     -7.566571      5.086007
  H      -6.114320     -5.952303      6.409918
  H      -6.492363     -3.861637      5.187814
  H      -7.741152     -4.052973      3.108866
  H      -8.321129     -5.655598      3.523008
  H     -10.608544     -4.858938      3.190815
  H     -12.611635     -3.835570      4.230080
  H     -12.375099     -2.469357      6.308846
  H     -10.115942     -2.144252      7.319228
  H      -8.128114     -3.173207      6.283648
  H      -2.844318     -6.565598      8.353741
  H      -4.094114     -6.376096      7.091112
  H      -4.408499     -5.867365      8.778641
  H      -3.900935     -3.949144      7.470931
  H      -2.082987     -3.358593      6.499207
  H      -0.033469     -4.851938      6.368009
  H      -0.729624     -5.832279      7.666702
  H      -0.401878     -5.186973      9.918823
  H       0.520944     -3.586830     11.583216
  H       1.270199     -1.319638     10.859839
  H       1.073702     -0.666019      8.462979
  H       0.155026     -2.268178      6.804858
  N      -4.337458     -2.780127      5.261741
  H      -3.670556     -2.058024      5.549375
  H      -5.248509     -2.327738      5.186248
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.153831992427
  N      -2.947313     -3.712447      2.536409
  C      -2.522338     -4.658931      1.509166
  C      -2.187570     -6.002379      2.148183
  N      -3.224165     -6.332736      3.152814
  C      -4.469146     -6.841277      2.535527
  C      -5.638956     -6.626235      3.480229
  N      -5.597908     -5.265876      3.999665
  Mo     -3.780843     -4.448528      4.173005
  N      -2.442934     -5.128381      5.451292
  C      -1.828947     -6.422332      5.177315
  C      -2.718535     -7.213194      4.228337
  H      -1.699673     -7.024971      6.092705
  H      -0.815628     -6.306217      4.744396
  H      -3.592351     -7.579842      4.784018
  H      -2.184593     -8.085652      3.808139
  H      -6.570178     -6.826721      2.918164
  H      -5.609123     -7.378627      4.293410
  H      -4.635302     -6.263049      1.616328
  H      -4.363773     -7.906935      2.258950
  H      -1.639334     -4.304965      0.955817
  H      -3.321478     -4.786133      0.754364
  H      -1.231825     -5.918483      2.684354
  H      -2.094583     -6.812604      1.400403
  C       0.157580     -3.171347      3.147620
  N      -1.071433     -2.592030      3.683783
  C      -2.217657     -2.457180      2.751942
  C      -1.831878     -1.706147      1.466558
  C      -3.051462     -1.368672      0.648026
  C      -3.944620     -0.378605      1.084590
  C      -5.117289     -0.109729      0.379365
  C      -5.418301     -0.827210     -0.780416
  C      -4.529449     -1.802578     -1.236321
  C      -3.355247     -2.065013     -0.528843
  C      -7.907935     -6.843710      5.872577
  N      -7.012982     -5.699223      5.982495
  C      -6.752003     -4.858313      4.807614
  C      -8.014929     -4.677482      3.949833
  C      -9.211858     -4.062989      4.639455
  C     -10.489902     -4.238084      4.083517
  C     -11.618288     -3.658144      4.662529
  C     -11.488873     -2.889082      5.820738
  C     -10.224253     -2.709897      6.386574
  C      -9.097074     -3.289223      5.800587
  C      -3.632530     -5.909225      7.993270
  N      -3.125499     -4.565041      7.762555
  C      -2.110569     -4.440401      6.717822
  C      -0.704650     -4.822836      7.233250
  C      -0.174620     -3.847218      8.250986
  C      -0.073946     -4.195252      9.602758
  C       0.435582     -3.293182     10.540854
  C       0.850389     -2.021076     10.137705
  C       0.745104     -1.657307      8.792138
  C       0.237044     -2.562888      7.858786
  H       0.031568     -4.125390      2.595837
  H       0.844012     -3.359348      3.985906
  H       0.653415     -2.458523      2.473018
  H      -1.425694     -3.231065      4.412728
  H      -2.936920     -1.816682      3.284666
  H      -1.121094     -2.286583      0.860472
  H      -1.310074     -0.788291      1.778377
  H      -3.722799      0.179669      1.996363
  H      -5.801392      0.660662      0.739904
  H      -6.340816     -0.625843     -1.327223
  H      -4.751362     -2.366381     -2.144590
  H      -2.666735     -2.833041     -0.890538
  H      -7.886775     -7.387401      6.825860
  H      -8.941071     -6.501846      5.718806
  H      -7.670420     -7.567991      5.069181
  H      -6.125101     -5.959825      6.412634
  H      -6.481027     -3.866179      5.195683
  H      -7.721115     -4.034467      3.105101
  H      -8.317484     -5.637683      3.505854
  H     -10.597756     -4.843085      3.180238
  H     -12.601540     -3.810862      4.211108
  H     -12.368289     -2.438087      6.281659
  H     -10.111298     -2.117446      7.295222
  H      -8.122234     -3.155578      6.269296
  H      -2.831213     -6.573295      8.350988
  H      -4.080552     -6.382337      7.087537
  H      -4.397677     -5.873384      8.776903
  H      -3.894860     -3.954911      7.471670
  H      -2.077676     -3.362492      6.498674
  H      -0.021360     -4.850290      6.366437
  H      -0.716349     -5.837556      7.664595
  H      -0.399813     -5.189462      9.921056
  H       0.510884     -3.585888     11.589444
  H       1.255835     -1.316939     10.867322
  H       1.067936     -0.665239      8.467064
  H       0.160420     -2.270432      6.805875
  N      -4.332133     -2.785117      5.266744
  H      -3.667912     -2.059833      5.547858
  H      -5.241508     -2.328845      5.182364
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.154032001546
  N      -2.933625     -3.705028      2.550031
  C      -2.513437     -4.647580      1.517486
  C      -2.183651     -5.995101      2.149151
  N      -3.220466     -6.328097      3.152883
  C      -4.468451     -6.827555      2.535402
  C      -5.637783     -6.611812      3.481185
  N      -5.585600     -5.258038      4.014482
  Mo     -3.767211     -4.448359      4.185550
  N      -2.425430     -5.133841      5.455600
  C      -1.819671     -6.429894      5.175098
  C      -2.716484     -7.213025      4.225208
  H      -1.691184     -7.037451      6.086221
  H      -0.805655     -6.318153      4.740885
  H      -3.591763     -7.576904      4.781654
  H      -2.186818     -8.087354      3.802184
  H      -6.568620     -6.797614      2.914216
  H      -5.617659     -7.372042      4.287075
  H      -4.632822     -6.243160      1.619599
  H      -4.369280     -7.891787      2.252201
  H      -1.628686     -4.294692      0.965655
  H      -3.312648     -4.768629      0.762045
  H      -1.227502     -5.917213      2.684530
  H      -2.093218     -6.800183      1.396627
  C       0.173695     -3.157314      3.127387
  N      -1.050285     -2.575685      3.676371
  C      -2.209366     -2.447390      2.760129
  C      -1.848167     -1.693958      1.465752
  C      -3.086637     -1.381213      0.661162
  C      -3.995187     -0.414911      1.111942
  C      -5.183022     -0.165249      0.422206
  C      -5.487790     -0.885627     -0.737323
  C      -4.584366     -1.838509     -1.208711
  C      -3.392772     -2.077521     -0.515832
  C      -7.907381     -6.829179      5.872538
  N      -7.011925     -5.686069      5.989325
  C      -6.740611     -4.845465      4.817968
  C      -7.993316     -4.655905      3.945508
  C      -9.202947     -4.042209      4.619218
  C     -10.467619     -4.227987      4.047551
  C     -11.609128     -3.645694      4.603637
  C     -11.507018     -2.863069      5.754582
  C     -10.255713     -2.675088      6.339182
  C      -9.113874     -3.258413      5.778322
  C      -3.609457     -5.926033      7.999820
  N      -3.110706     -4.574434      7.767740
  C      -2.093653     -4.452332      6.723406
  C      -0.694757     -4.840274      7.248180
  C      -0.157845     -3.862709      8.256170
  C      -0.064829     -4.200721      9.611936
  C       0.440492     -3.295903     10.549510
  C       0.861373     -2.031791     10.140281
  C       0.765877     -1.678257      8.788847
  C       0.259900     -2.586546      7.857371
  H       0.046038     -4.102004      2.572849
  H       0.863064     -3.356572      3.953579
  H       0.664285     -2.445572      2.462117
  H      -1.390855     -3.208753      4.410599
  H      -2.924026     -1.810721      3.303188
  H      -1.135185     -2.263892      0.850931
  H      -1.334719     -0.766290      1.766773
  H      -3.768161      0.147820      2.024326
  H      -5.876642      0.590110      0.794988
  H      -6.420839     -0.699074     -1.271174
  H      -4.808650     -2.403584     -2.117357
  H      -2.690985     -2.824638     -0.888170
  H      -7.902396     -7.367584      6.831061
  H      -8.940778     -6.488750      5.700317
  H      -7.656574     -7.555540      5.075328
  H      -6.130598     -5.952626      6.423962
  H      -6.464877     -3.857397      5.211500
  H      -7.679427     -4.009967      3.102943
  H      -8.297081     -5.614543      3.491814
  H     -10.554708     -4.841959      3.148130
  H     -12.581034     -3.806583      4.139207
  H     -12.397719     -2.408652      6.196154
  H     -10.163355     -2.073041      7.245000
  H      -8.147583     -3.117085      6.264212
  H      -2.806168     -6.583135      8.367666
  H      -4.035661     -6.404135      7.093914
  H      -4.388611     -5.898203      8.781545
  H      -3.888667     -3.961899      7.469226
  H      -2.055971     -3.375505      6.503755
  H      -0.012899     -4.884987      6.390323
  H      -0.720029     -5.842037      7.689877
  H      -0.398821     -5.187783      9.937101
  H       0.504861     -3.580088     11.605120
  H       1.261907     -1.325089     10.871073
  H       1.090955     -0.692189      8.459646
  H       0.184141     -2.300221      6.805491
  N      -4.318290     -2.790139      5.288870
  H      -3.649364     -2.066986      5.565034
  H      -5.225899     -2.324625      5.185370
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.050090797128
  N      -2.926374     -3.709726      2.552579
  C      -2.506625     -4.650340      1.517720
  C      -2.175728     -5.999362      2.146215
  N      -3.208519     -6.333583      3.153786
  C      -4.459170     -6.832930      2.541247
  C      -5.626736     -6.618813      3.490809
  N      -5.571747     -5.266630      4.028491
  Mo     -3.753537     -4.456236      4.188699
  N      -2.400876     -5.134729      5.450921
  C      -1.799428     -6.432607      5.171028
  C      -2.700522     -7.216468      4.225504
  H      -1.668885     -7.038365      6.082664
  H      -0.786422     -6.323791      4.734011
  H      -3.574069     -7.578967      4.785524
  H      -2.173148     -8.091693      3.801708
  H      -6.558995     -6.801064      2.923587
  H      -5.606831     -7.382616      4.294094
  H      -4.626609     -6.248395      1.625976
  H      -4.360063     -7.897186      2.257659
  H      -1.621747     -4.295551      0.966956
  H      -3.305758     -4.770612      0.761955
  H      -1.216953     -5.924256      2.677578
  H      -2.090499     -6.803107      1.391594
  C       0.179025     -3.159529      3.088860
  N      -1.033290     -2.558831      3.649236
  C      -2.210182     -2.445729      2.753374
  C      -1.874075     -1.685607      1.456704
  C      -3.121357     -1.383130      0.665698
  C      -4.029860     -0.416004      1.119554
  C      -5.222909     -0.175213      0.444178
  C      -5.534948     -0.907749     -0.703990
  C      -4.634348     -1.865256     -1.179318
  C      -3.435030     -2.091223     -0.500233
  C      -7.921501     -6.829207      5.850377
  N      -7.023600     -5.690159      5.986896
  C      -6.730116     -4.846530      4.824150
  C      -7.970796     -4.637132      3.941321
  C      -9.179864     -4.019943      4.610863
  C     -10.448870     -4.213537      4.043289
  C     -11.589386     -3.624452      4.594444
  C     -11.481691     -2.826669      5.735372
  C     -10.226163     -2.630723      6.315439
  C      -9.085907     -3.221273      5.759885
  C      -3.600141     -5.947129      7.982522
  N      -3.103214     -4.595545      7.764238
  C      -2.080826     -4.461287      6.726565
  C      -0.681129     -4.842543      7.255502
  C      -0.159744     -3.864656      8.273707
  C      -0.082803     -4.203184      9.631422
  C       0.405739     -3.295372     10.575932
  C       0.825001     -2.027458     10.172639
  C       0.744443     -1.673227      8.820526
  C       0.256792     -2.584771      7.880793
  H       0.032735     -4.117663      2.555544
  H       0.884201     -3.346628      3.909677
  H       0.664922     -2.461722      2.395457
  H      -1.362304     -3.174318      4.404180
  H      -2.921888     -1.818707      3.311439
  H      -1.161702     -2.246070      0.832790
  H      -1.368750     -0.753555      1.755886
  H      -3.802776      0.147228      2.021298
  H      -5.918237      0.577754      0.818920
  H      -6.477231     -0.735369     -1.227090
  H      -4.870760     -2.450027     -2.081345
  H      -2.736498     -2.844790     -0.875816
  H      -7.932768     -7.373668      6.805314
  H      -8.950120     -6.482360      5.665944
  H      -7.663596     -7.552321      5.052212
  H      -6.149125     -5.960793      6.432052
  H      -6.445574     -3.865939      5.229216
  H      -7.643696     -3.984038      3.109832
  H      -8.277865     -5.588554      3.473311
  H     -10.540501     -4.839508      3.151721
  H     -12.565160     -3.791189      4.132763
  H     -12.371517     -2.365664      6.171732
  H     -10.130381     -2.015354      7.211246
  H      -8.117607     -3.070637      6.238414
  H      -2.792446     -6.609521      8.346600
  H      -4.031558     -6.415868      7.072108
  H      -4.378259     -5.920715      8.758837
  H      -3.883344     -3.991071      7.464899
  H      -2.048319     -3.381987      6.514757
  H       0.006939     -4.874342      6.398411
  H      -0.699762     -5.850752      7.690190
  H      -0.414182     -5.193066      9.951447
  H       0.461037     -3.580161     11.630255
  H       1.212733     -1.318660     10.908791
  H       1.069629     -0.684300      8.495721
  H       0.194263     -2.298079      6.826199
  N      -4.303178     -2.802809      5.302171
  H      -3.625558     -2.087283      5.582103
  H      -5.197828     -2.320297      5.167994
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.150337617782
  N      -2.916334     -3.702939      2.572758
  C      -2.497767     -4.637756      1.530947
  C      -2.160596     -5.992142      2.147356
  N      -3.188837     -6.337273      3.154155
  C      -4.443012     -6.827092      2.543288
  C      -5.611396     -6.621318      3.496702
  N      -5.551142     -5.273887      4.051327
  Mo     -3.734110     -4.467937      4.205410
  N      -2.374432     -5.147309      5.454121
  C      -1.776495     -6.444157      5.166836
  C      -2.679539     -7.223297      4.219990
  H      -1.641560     -7.053384      6.075555
  H      -0.764799     -6.334596      4.728569
  H      -3.552765     -7.587997      4.778045
  H      -2.153203     -8.096258      3.791852
  H      -6.544100     -6.791080      2.920484
  H      -5.598442     -7.398106      4.291034
  H      -4.612001     -6.233539      1.634241
  H      -4.345034     -7.888974      2.249705
  H      -1.614933     -4.277165      0.980305
  H      -3.298541     -4.756731      0.775839
  H      -1.199196     -5.921442      2.676179
  H      -2.079321     -6.788736      1.383606
  C       0.200448     -3.096906      3.045988
  N      -1.006396     -2.488439      3.608133
  C      -2.214495     -2.428224      2.748256
  C      -1.923765     -1.670121      1.444273
  C      -3.180136     -1.392018      0.675938
  C      -4.106691     -0.439280      1.142456
  C      -5.304301     -0.226201      0.490401
  C      -5.606062     -0.972586     -0.646199
  C      -4.693647     -1.923957     -1.137020
  C      -3.486031     -2.116230     -0.480580
  C      -7.951371     -6.805728      5.837624
  N      -7.049966     -5.668326      5.993896
  C      -6.720206     -4.841081      4.830182
  C      -7.937869     -4.627366      3.932683
  C      -9.150089     -3.995736      4.580909
  C     -10.430076     -4.211361      4.017945
  C     -11.569389     -3.611126      4.557229
  C     -11.449424     -2.778438      5.678627
  C     -10.184481     -2.556841      6.248431
  C      -9.047371     -3.159387      5.705549
  C      -3.620921     -5.943647      7.985854
  N      -3.116282     -4.613590      7.757658
  C      -2.068032     -4.481872      6.736416
  C      -0.664985     -4.868442      7.269338
  C      -0.155708     -3.892693      8.304122
  C      -0.080549     -4.238721      9.661069
  C       0.404884     -3.332642     10.607050
  C       0.823650     -2.057644     10.206921
  C       0.741928     -1.695364      8.860325
  C       0.260530     -2.605488      7.915292
  H       0.041180     -4.106263      2.578059
  H       0.941181     -3.216635      3.875441
  H       0.661392     -2.421993      2.270504
  H      -1.293589     -3.078986      4.392569
  H      -2.920336     -1.813538      3.327057
  H      -1.212124     -2.215597      0.807359
  H      -1.437232     -0.730262      1.736700
  H      -3.904373      0.106798      2.027316
  H      -6.020187      0.503118      0.873613
  H      -6.565077     -0.839710     -1.151482
  H      -4.937852     -2.545827     -2.035918
  H      -2.774370     -2.880260     -0.871475
  H      -7.986920     -7.350725      6.792882
  H      -8.970662     -6.452001      5.630267
  H      -7.681046     -7.533955      5.047728
  H      -6.186184     -5.945331      6.455083
  H      -6.431891     -3.866408      5.237863
  H      -7.597749     -3.990196      3.109461
  H      -8.238819     -5.573549      3.471661
  H     -10.531154     -4.866920      3.144824
  H     -12.554684     -3.796292      4.100509
  H     -12.337444     -2.307416      6.103518
  H     -10.082040     -1.909513      7.121314
  H      -8.076063     -2.983409      6.166266
  H      -2.819171     -6.606575      8.402663
  H      -4.047315     -6.431311      7.070937
  H      -4.412677     -5.867636      8.709224
  H      -3.885199     -4.046536      7.424379
  H      -2.033299     -3.396580      6.528501
  H       0.041850     -4.880941      6.399880
  H      -0.676969     -5.901510      7.694692
  H      -0.405914     -5.233444      9.976602
  H       0.469383     -3.623606     11.650057
  H       1.212257     -1.351978     10.941880
  H       1.072724     -0.700676      8.534653
  H       0.211217     -2.313407      6.849336
  N      -4.281605     -2.819085      5.332407
  H      -3.587554     -2.111011      5.601518
  H      -5.163352     -2.331152      5.180510
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.154887702273
  N      -2.902026     -3.721476      2.573228
  C      -2.476519     -4.658747      1.536719
  C      -2.140898     -6.009915      2.163277
  N      -3.175088     -6.351262      3.165761
  C      -4.421635     -6.851165      2.546930
  C      -5.596879     -6.642393      3.489900
  N      -5.545303     -5.290722      4.035461
  Mo     -3.731554     -4.477072      4.202177
  N      -2.377125     -5.147073      5.462881
  C      -1.775731     -6.446185      5.188348
  C      -2.670764     -7.232197      4.240138
  H      -1.646470     -7.051055      6.103526
  H      -0.761564     -6.339839      4.755259
  H      -3.546001     -7.592521      4.796819
  H      -2.142455     -8.108092      3.821131
  H      -6.525066     -6.821384      2.911282
  H      -5.584287     -7.412369      4.289390
  H      -4.586416     -6.262614      1.633482
  H      -4.317559     -7.914480      2.259264
  H      -1.591132     -4.299544      0.990184
  H      -3.272847     -4.781384      0.777144
  H      -1.183842     -5.931621      2.699007
  H      -2.050214     -6.811902      1.405411
  C       0.198128     -3.095724      3.054517
  N      -1.009450     -2.501307      3.614709
  C      -2.212036     -2.439285      2.750163
  C      -1.930370     -1.674625      1.445286
  C      -3.205438     -1.404552      0.691201
  C      -4.127411     -0.465048      1.180014
  C      -5.352543     -0.265503      0.540829
  C      -5.675710     -0.995949     -0.605511
  C      -4.758260     -1.917165     -1.116523
  C      -3.534784     -2.116334     -0.473919
  C      -7.960491     -6.821579      5.804808
  N      -7.061683     -5.689818      5.961690
  C      -6.720435     -4.852861      4.803387
  C      -7.937445     -4.610059      3.894265
  C      -9.140526     -3.973913      4.549334
  C     -10.411067     -4.149679      3.983093
  C     -11.536969     -3.543823      4.534287
  C     -11.413198     -2.748708      5.673389
  C     -10.157113     -2.570237      6.249879
  C      -9.033047     -3.174527      5.691637
  C      -3.624399     -5.937079      7.981768
  N      -3.116541     -4.597292      7.757117
  C      -2.071934     -4.472426      6.738828
  C      -0.673117     -4.858125      7.275906
  C      -0.158344     -3.880079      8.302929
  C      -0.085318     -4.222382      9.659607
  C       0.411057     -3.316577     10.598501
  C       0.842492     -2.045702     10.191312
  C       0.762426     -1.687233      8.844518
  C       0.268314     -2.596971      7.908508
  H       0.053017     -4.084422      2.566337
  H       0.927069     -3.234258      3.877172
  H       0.655311     -2.410850      2.313370
  H      -1.299229     -3.098135      4.400491
  H      -2.924519     -1.825877      3.323080
  H      -1.220156     -2.214733      0.802335
  H      -1.447167     -0.730762      1.734404
  H      -3.886612      0.105667      2.079176
  H      -6.059817      0.460979      0.941874
  H      -6.639045     -0.847988     -1.100037
  H      -4.998251     -2.490026     -2.018175
  H      -2.817692     -2.843210     -0.879830
  H      -7.989317     -7.362349      6.750338
  H      -8.973306     -6.463030      5.607153
  H      -7.695893     -7.552040      5.017363
  H      -6.197683     -5.963283      6.435636
  H      -6.422059     -3.880099      5.219277
  H      -7.585858     -3.957321      3.081823
  H      -8.251842     -5.549637      3.413353
  H     -10.513825     -4.777206      3.097193
  H     -12.513884     -3.697572      4.076585
  H     -12.289717     -2.277945      6.112650
  H     -10.050122     -1.958451      7.145410
  H      -8.063336     -3.039940      6.170055
  H      -2.831350     -6.588319      8.384803
  H      -4.041944     -6.421930      7.064219
  H      -4.420777     -5.885545      8.723441
  H      -3.884178     -4.012085      7.426389
  H      -2.034201     -3.392005      6.525953
  H       0.029231     -4.881718      6.412067
  H      -0.691378     -5.882286      7.706261
  H      -0.421599     -5.214508      9.980112
  H       0.469536     -3.604980     11.645789
  H       1.238657     -1.339822     10.921371
  H       1.099024     -0.696064      8.515268
  H       0.214095     -2.307997      6.849275
  N      -4.298929     -2.823746      5.315547
  H      -3.619876     -2.105864      5.584527
  H      -5.181814     -2.343954      5.161130
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.153339675626
  N      -2.903999     -3.700693      2.577006
  C      -2.488396     -4.635009      1.536129
  C      -2.156821     -5.987845      2.156105
  N      -3.188740     -6.331185      3.162333
  C      -4.441975     -6.824201      2.549865
  C      -5.609813     -6.613507      3.500839
  N      -5.546545     -5.268092      4.052322
  Mo     -3.729540     -4.459536      4.210753
  N      -2.369505     -5.138779      5.465210
  C      -1.778545     -6.441577      5.181371
  C      -2.683470     -7.218134      4.232739
  H      -1.652487     -7.051692      6.091393
  H      -0.763685     -6.339648      4.744351
  H      -3.559212     -7.578011      4.792123
  H      -2.159043     -8.096043      3.808459
  H      -6.540110     -6.782592      2.928823
  H      -5.598469     -7.384872      4.295316
  H      -4.610484     -6.232995      1.639422
  H      -4.347037     -7.886477      2.258048
  H      -1.604934     -4.278355      0.984004
  H      -3.288883     -4.751583      0.781770
  H      -1.198160     -5.915193      2.686919
  H      -2.070114     -6.784548      1.394956
  C       0.190663     -3.133471      3.037553
  N      -1.005469     -2.506383      3.620163
  C      -2.209361     -2.423441      2.760564
  C      -1.927152     -1.658527      1.451350
  C      -3.204128     -1.397949      0.690400
  C      -4.135108     -0.464942      1.160190
  C      -5.350205     -0.265973      0.512526
  C      -5.664835     -1.013171     -0.624611
  C      -4.743058     -1.937512     -1.117033
  C      -3.519975     -2.115854     -0.465392
  C      -7.960286     -6.811183      5.797279
  N      -7.046786     -5.673406      5.977609
  C      -6.713857     -4.831869      4.826037
  C      -7.929282     -4.607241      3.923959
  C      -9.142956     -3.979098      4.570928
  C     -10.410015     -4.191790      3.999199
  C     -11.557034     -3.588338      4.523318
  C     -11.455757     -2.759067      5.644512
  C     -10.200621     -2.546301      6.231987
  C      -9.055510     -3.149025      5.699556
  C      -3.553737     -5.986281      7.970690
  N      -3.074234     -4.609009      7.771540
  C      -2.051396     -4.477356      6.743371
  C      -0.666625     -4.869532      7.290050
  C      -0.138800     -3.890135      8.298939
  C      -0.076579     -4.213868      9.658054
  C       0.405625     -3.301664     10.602436
  C       0.832898     -2.044175     10.197121
  C       0.773018     -1.705872      8.837968
  C       0.291691     -2.622244      7.899625
  H       0.024628     -4.104661      2.537227
  H       0.908433     -3.308357      3.840491
  H       0.666062     -2.461850      2.320995
  H      -1.305104     -3.097949      4.407475
  H      -2.916844     -1.807771      3.335898
  H      -1.215544     -2.202721      0.812840
  H      -1.438622     -0.710180      1.731804
  H      -3.908221      0.103962      2.053544
  H      -6.061657      0.463656      0.899616
  H      -6.622972     -0.874205     -1.124580
  H      -4.977725     -2.528383     -2.009934
  H      -2.798532     -2.834425     -0.852689
  H      -8.027329     -7.367887      6.762822
  H      -8.984018     -6.454484      5.557572
  H      -7.675574     -7.533101      5.001837
  H      -6.188967     -5.957371      6.445054
  H      -6.422447     -3.860033      5.241676
  H      -7.577548     -3.964733      3.102127
  H      -8.233132     -5.551184      3.454518
  H     -10.497026     -4.840851      3.120675
  H     -12.532242     -3.767461      4.054211
  H     -12.350697     -2.285418      6.059338
  H     -10.109239     -1.905007      7.111563
  H      -8.088640     -2.977681      6.175274
  H      -2.752250     -6.633518      8.343952
  H      -3.941071     -6.450444      7.047617
  H      -4.357927     -5.997995      8.748188
  H      -3.864485     -4.000246      7.454530
  H      -2.008539     -3.402782      6.536734
  H       0.019291     -4.923106      6.449416
  H      -0.706627     -5.861285      7.733391
  H      -0.420055     -5.194491      9.982365
  H       0.441218     -3.574175     11.665928
  H       1.210148     -1.330533     10.937097
  H       1.100652     -0.725601      8.511133
  H       0.237563     -2.346348      6.847366
  N      -4.287741     -2.816647      5.338932
  H      -3.609208     -2.105592      5.608421
  H      -5.165198     -2.306789      5.150863
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.156032604323
  N      -2.890585     -3.709500      2.584113
  C      -2.478895     -4.642100      1.538726
  C      -2.145291     -5.996474      2.155689
  N      -3.174051     -6.340435      3.164140
  C      -4.427801     -6.833251      2.553443
  C      -5.595780     -6.622338      3.504976
  N      -5.531489     -5.276675      4.058762
  Mo     -3.714523     -4.470511      4.215253
  N      -2.353324     -5.149847      5.465775
  C      -1.758372     -6.448769      5.179376
  C      -2.664425     -7.226575      4.232291
  H      -1.627341     -7.059602      6.087948
  H      -0.745476     -6.343406      4.740713
  H      -3.538091     -7.587630      4.793324
  H      -2.140204     -8.102603      3.806040
  H      -6.526766     -6.789882      2.930911
  H      -5.585414     -7.395884      4.299192
  H      -4.596559     -6.241761      1.642770
  H      -4.332010     -7.895674      2.262000
  H      -1.596913     -4.283836      0.984945
  H      -3.282405     -4.757382      0.786439
  H      -1.184369     -5.925375      2.684021
  H      -2.062782     -6.792669      1.392604
  C       0.208517     -3.102161      3.014075
  N      -0.986846     -2.487550      3.597245
  C      -2.203462     -2.426684      2.753491
  C      -1.948880     -1.663247      1.438747
  C      -3.240670     -1.414718      0.700493
  C      -4.172744     -0.491527      1.197504
  C      -5.405581     -0.306265      0.572824
  C      -5.731460     -1.046427     -0.567573
  C      -4.805417     -1.954224     -1.086957
  C      -3.569675     -2.128876     -0.458306
  C      -7.957203     -6.798730      5.803882
  N      -7.055480     -5.669914      5.972571
  C      -6.705230     -4.833318      4.821583
  C      -7.910787     -4.586201      3.898679
  C      -9.130892     -3.955205      4.535646
  C     -10.390863     -4.160310      3.955112
  C     -11.538481     -3.558092      4.477314
  C     -11.446875     -2.736422      5.602725
  C     -10.200711     -2.529741      6.196550
  C      -9.053638     -3.132898      5.669491
  C      -3.593692     -5.967459      7.985349
  N      -3.095228     -4.616306      7.769076
  C      -2.049288     -4.485490      6.749573
  C      -0.659918     -4.877985      7.297623
  C      -0.139849     -3.898517      8.314582
  C      -0.077909     -4.228584      9.674270
  C       0.408980     -3.317788     10.615026
  C       0.841739     -2.055134     10.206168
  C       0.778262     -1.710105      8.851298
  C       0.291848     -2.624678      7.915810
  H       0.048129     -4.082753      2.528545
  H       0.941791     -3.253914      3.818297
  H       0.665531     -2.430289      2.276725
  H      -1.269296     -3.069971      4.395111
  H      -2.908015     -1.816692      3.338651
  H      -1.243103     -2.200475      0.786969
  H      -1.467040     -0.711408      1.714019
  H      -3.929294      0.085159      2.093771
  H      -6.117495      0.414978      0.980950
  H      -6.700322     -0.912005     -1.049981
  H      -5.045669     -2.532128     -1.982962
  H      -2.845755     -2.837758     -0.868224
  H      -8.018249     -7.332520      6.761027
  H      -8.973016     -6.440793      5.569209
  H      -7.669253     -7.531929      5.027393
  H      -6.200455     -5.951282      6.449715
  H      -6.405103     -3.864993      5.242576
  H      -7.537882     -3.928266      3.088192
  H      -8.221615     -5.524874      3.407082
  H     -10.469874     -4.805583      3.075930
  H     -12.506451     -3.734359      4.006267
  H     -12.342007     -2.265051      6.016817
  H     -10.117871     -1.895956      7.081685
  H      -8.092395     -2.970455      6.157408
  H      -2.797143     -6.618402      8.385445
  H      -3.995139     -6.447802      7.068056
  H      -4.398101     -5.932799      8.732026
  H      -3.869342     -4.027530      7.434782
  H      -2.006424     -3.402597      6.543853
  H       0.038528     -4.921050      6.448192
  H      -0.694043     -5.884405      7.737410
  H      -0.420621     -5.213757      9.998489
  H       0.451313     -3.595707     11.671712
  H       1.227164     -1.344153     10.939679
  H       1.114169     -0.725743      8.520518
  H       0.243433     -2.344800      6.857919
  N      -4.272937     -2.824468      5.344892
  H      -3.582293     -2.117016      5.619424
  H      -5.145579     -2.322612      5.160540
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.156057988070
  N      -2.879741     -3.717276      2.592159
  C      -2.467090     -4.648992      1.545972
  C      -2.126386     -6.002332      2.164464
  N      -3.154855     -6.350734      3.170855
  C      -4.404934     -6.850012      2.557843
  C      -5.576865     -6.642222      3.505806
  N      -5.520266     -5.292543      4.055481
  Mo     -3.706878     -4.480316      4.218722
  N      -2.347091     -5.152864      5.472031
  C      -1.747643     -6.451398      5.190979
  C      -2.645381     -7.233816      4.241825
  H      -1.617142     -7.060266      6.103133
  H      -0.734265     -6.344631      4.755868
  H      -3.518924     -7.595919      4.800117
  H      -2.117966     -8.109055      3.819635
  H      -6.506571     -6.816892      2.928984
  H      -5.564302     -7.414549      4.302748
  H      -4.574662     -6.259961      1.646106
  H      -4.303072     -7.912851      2.267542
  H      -1.587947     -4.288230      0.989975
  H      -3.271858     -4.768295      0.794696
  H      -1.166994     -5.924676      2.695945
  H      -2.037282     -6.799690      1.401899
  C       0.207044     -3.071277      3.002811
  N      -0.985080     -2.459853      3.581300
  C      -2.209177     -2.424477      2.750774
  C      -1.978187     -1.661845      1.435021
  C      -3.278610     -1.425071      0.715584
  C      -4.214722     -0.516750      1.229209
  C      -5.460556     -0.351549      0.621639
  C      -5.792074     -1.087416     -0.518119
  C      -4.860976     -1.976460     -1.054113
  C      -3.617037     -2.141723     -0.442954
  C      -7.990000     -6.804329      5.755069
  N      -7.081589     -5.675657      5.947001
  C      -6.703860     -4.838701      4.801106
  C      -7.896430     -4.580032      3.874698
  C      -9.103927     -3.932305      4.508768
  C     -10.369849     -4.121507      3.938371
  C     -11.499841     -3.505746      4.470068
  C     -11.383938     -2.688299      5.595872
  C     -10.131903     -2.497995      6.178788
  C      -9.004153     -3.111282      5.638542
  C      -3.599943     -5.959005      7.974934
  N      -3.096342     -4.608563      7.763214
  C      -2.046513     -4.484939      6.751401
  C      -0.658158     -4.879145      7.303168
  C      -0.145262     -3.900671      8.327916
  C      -0.091642     -4.232772      9.687848
  C       0.396083     -3.324204     10.629072
  C       0.837537     -2.061313     10.221158
  C       0.778292     -1.713544      8.869804
  C       0.292215     -2.625737      7.932946
  H       0.048570     -4.069119      2.544662
  H       0.952695     -3.194336      3.807644
  H       0.646590     -2.407313      2.238494
  H      -1.246867     -3.031430      4.392927
  H      -2.915986     -1.820525      3.339495
  H      -1.276300     -2.193084      0.776627
  H      -1.504645     -0.706800      1.704878
  H      -3.967155      0.057705      2.123400
  H      -6.178192      0.351333      1.041239
  H      -6.771159     -0.966147     -0.987649
  H      -5.107720     -2.553007     -1.951225
  H      -2.891895     -2.843894     -0.868141
  H      -8.068576     -7.347069      6.707871
  H      -8.994396     -6.438867      5.508018
  H      -7.699606     -7.538550      4.977787
  H      -6.233858     -5.958109      6.443133
  H      -6.399759     -3.874286      5.226806
  H      -7.523860     -3.938291      3.073440
  H      -8.206867     -5.511433      3.392912
  H     -10.466686     -4.766108      3.062706
  H     -12.473105     -3.669207      4.007636
  H     -12.263496     -2.209827      6.020843
  H     -10.030226     -1.869834      7.065832
  H      -8.036103     -2.966031      6.122609
  H      -2.813318     -6.608275      8.381562
  H      -3.996290     -6.439105      7.047674
  H      -4.407476     -5.923775      8.716359
  H      -3.863429     -4.016769      7.421656
  H      -2.000223     -3.406659      6.542039
  H       0.047727     -4.915578      6.450364
  H      -0.690857     -5.894611      7.738396
  H      -0.439077     -5.218217     10.010117
  H       0.436794     -3.604207     11.681601
  H       1.225256     -1.352942     10.953799
  H       1.120673     -0.728659      8.540034
  H       0.250558     -2.344004      6.874971
  N      -4.279213     -2.832851      5.341147
  H      -3.599548     -2.116085      5.595939
  H      -5.142284     -2.327242      5.134153
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.156493816417
  N      -2.869551     -3.721766      2.596346
  C      -2.462021     -4.651460      1.546270
  C      -2.120451     -6.006102      2.161141
  N      -3.144133     -6.354475      3.173256
  C      -4.397686     -6.854088      2.566415
  C      -5.565985     -6.645444      3.519374
  N      -5.505088     -5.297708      4.072098
  Mo     -3.690686     -4.485864      4.224166
  N      -2.320858     -5.154354      5.471120
  C      -1.726723     -6.455412      5.188628
  C      -2.630189     -7.236992      4.243078
  H      -1.595427     -7.063868      6.100414
  H      -0.714090     -6.351999      4.749631
  H      -3.502080     -7.597364      4.805799
  H      -2.105851     -8.113612      3.819059
  H      -6.497728     -6.817024      2.946066
  H      -5.552058     -7.419184      4.314204
  H      -4.571033     -6.265116      1.654813
  H      -4.297402     -7.917267      2.276883
  H      -1.584697     -4.289975      0.987647
  H      -3.269660     -4.768745      0.798192
  H      -1.157894     -5.931613      2.686985
  H      -2.037669     -6.802097      1.396882
  C       0.209829     -3.080040      2.957020
  N      -0.969017     -2.445919      3.550453
  C      -2.209758     -2.421376      2.744700
  C      -2.009801     -1.653311      1.424544
  C      -3.324519     -1.433161      0.722551
  C      -4.261703     -0.527086      1.242165
  C      -5.514894     -0.371966      0.651982
  C      -5.855455     -1.121136     -0.476383
  C      -4.924866     -2.010176     -1.018631
  C      -3.670323     -2.158812     -0.424246
  C      -7.996261     -6.803600      5.728758
  N      -7.092507     -5.679165      5.940644
  C      -6.691022     -4.835680      4.808261
  C      -7.869070     -4.546178      3.862242
  C      -9.079454     -3.905466      4.495677
  C     -10.345648     -4.101488      3.922587
  C     -11.480772     -3.483355      4.444752
  C     -11.369746     -2.655868      5.562009
  C     -10.117012     -2.459793      6.148814
  C      -8.984122     -3.076658      5.619316
  C      -3.577313     -5.976287      7.959131
  N      -3.077084     -4.621981      7.760621
  C      -2.026180     -4.494091      6.755962
  C      -0.643037     -4.886268      7.318383
  C      -0.141735     -3.906585      8.347936
  C      -0.108056     -4.234873      9.709709
  C       0.362586     -3.321638     10.656978
  C       0.805576     -2.057860     10.254144
  C       0.767262     -1.714000      8.900175
  C       0.299685     -2.631398      7.956565
  H       0.033099     -4.083627      2.518679
  H       0.970578     -3.198043      3.747741
  H       0.642374     -2.433528      2.173234
  H      -1.220210     -2.995639      4.383752
  H      -2.911563     -1.826390      3.348997
  H      -1.311100     -2.177157      0.756608
  H      -1.543583     -0.691145      1.686953
  H      -4.007605      0.056397      2.127509
  H      -6.231708      0.332638      1.076356
  H      -6.840838     -1.009879     -0.932296
  H      -5.177765     -2.595556     -1.906829
  H      -2.943821     -2.858438     -0.854085
  H      -8.090080     -7.347106      6.674504
  H      -8.993081     -6.433755      5.470372
  H      -7.695660     -7.536294      4.953184
  H      -6.253434     -5.963810      6.448283
  H      -6.375023     -3.880316      5.252208
  H      -7.473148     -3.876050      3.078844
  H      -8.185843     -5.469780      3.342333
  H     -10.439356     -4.751954      3.050495
  H     -12.454897     -3.650498      3.977845
  H     -12.253976     -2.172575      5.976434
  H     -10.019993     -1.821466      7.025990
  H      -8.017969     -2.920775      6.098708
  H      -2.783713     -6.628608      8.355553
  H      -3.974823     -6.446471      7.031752
  H      -4.385436     -5.952263      8.703448
  H      -3.850789     -4.031237      7.419886
  H      -1.978515     -3.416689      6.552359
  H       0.066478     -4.921628      6.474776
  H      -0.678845     -5.898717      7.751836
  H      -0.457948     -5.220700     10.028514
  H       0.387269     -3.598663     11.711624
  H       1.178181     -1.344979     10.992693
  H       1.110702     -0.728628      8.574917
  H       0.272479     -2.352489      6.898372
  N      -4.260821     -2.844027      5.358866
  H      -3.559209     -2.149921      5.641880
  H      -5.103052     -2.316381      5.117853
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.156260089561
  N      -2.851239     -3.706091      2.611457
  C      -2.467362     -4.634431      1.551749
  C      -2.129208     -5.992594      2.157726
  N      -3.149214     -6.341698      3.174651
  C      -4.408527     -6.832651      2.572900
  C      -5.569693     -6.615529      3.530957
  N      -5.495692     -5.269732      4.082621
  Mo     -3.677162     -4.470699      4.238597
  N      -2.323174     -5.164695      5.488346
  C      -1.723240     -6.458307      5.187149
  C      -2.631894     -7.232646      4.236588
  H      -1.587051     -7.077348      6.089715
  H      -0.712267     -6.344678      4.743317
  H      -3.503491     -7.598446      4.799821
  H      -2.107386     -8.105990      3.803695
  H      -6.503650     -6.780023      2.963276
  H      -5.558810     -7.386614      4.326558
  H      -4.582909     -6.241401      1.663289
  H      -4.317932     -7.894905      2.281633
  H      -1.596949     -4.279098      0.977911
  H      -3.288183     -4.742435      0.817484
  H      -1.163757     -5.924428      2.677454
  H      -2.053935     -6.783178      1.388544
  C       0.236820     -3.050226      2.946939
  N      -0.945041     -2.428558      3.549081
  C      -2.188235     -2.408042      2.748051
  C      -2.005173     -1.657727      1.410725
  C      -3.339062     -1.449036      0.730879
  C      -4.286448     -0.572652      1.283170
  C      -5.552249     -0.424729      0.713486
  C      -5.899086     -1.160499     -0.427132
  C      -4.958947     -2.020863     -1.002116
  C      -3.688473     -2.153318     -0.427475
  C      -7.985092     -6.736407      5.766107
  N      -7.076664     -5.617978      5.955580
  C      -6.680796     -4.800533      4.810766
  C      -7.854404     -4.540333      3.853770
  C      -9.095456     -3.909071      4.458274
  C     -10.343068     -4.147771      3.862011
  C     -11.511450     -3.549916      4.351896
  C     -11.453366     -2.699297      5.462062
  C     -10.219912     -2.458385      6.071532
  C      -9.051886     -3.057344      5.576889
  C      -3.589620     -5.961908      8.010819
  N      -3.086939     -4.614474      7.780176
  C      -2.020396     -4.501845      6.772639
  C      -0.644983     -4.916918      7.340749
  C      -0.118353     -3.939000      8.353477
  C      -0.050190     -4.265761      9.711659
  C       0.447376     -3.357054     10.648062
  C       0.884946     -2.100123     10.235732
  C       0.820579     -1.759501      8.878494
  C       0.322583     -2.671883      7.949220
  H       0.070847     -4.046492      2.503076
  H       0.993028     -3.167284      3.729560
  H       0.661580     -2.404335      2.176411
  H      -1.189592     -2.974716      4.381825
  H      -2.884275     -1.804767      3.349060
  H      -1.320280     -2.192893      0.733285
  H      -1.528305     -0.693851      1.651948
  H      -4.026008      0.001263      2.178074
  H      -6.272051      0.267517      1.164054
  H      -6.889410     -1.050058     -0.866562
  H      -5.208588     -2.580190     -1.898021
  H      -2.953412     -2.816223     -0.879507
  H      -8.100958     -7.253158      6.733247
  H      -8.990891     -6.368718      5.471091
  H      -7.666900     -7.485726      5.020099
  H      -6.241735     -5.909259      6.460341
  H      -6.375183     -3.838108      5.231745
  H      -7.444181     -3.880798      3.057111
  H      -8.156629     -5.472510      3.346452
  H     -10.396467     -4.815142      2.993792
  H     -12.468791     -3.752602      3.867827
  H     -12.365321     -2.230594      5.850891
  H     -10.162980     -1.800540      6.943974
  H      -8.103480     -2.862446      6.071512
  H      -2.807780     -6.602263      8.451429
  H      -3.957612     -6.465335      7.099131
  H      -4.417830     -5.910607      8.731058
  H      -3.848605     -4.035825      7.412517
  H      -1.958071     -3.417533      6.564898
  H       0.062698     -4.981449      6.502109
  H      -0.703288     -5.916898      7.789250
  H      -0.399097     -5.245975     10.039614
  H       0.488832     -3.632045     11.708251
  H       1.277045     -1.390014     10.966096
  H       1.161169     -0.780354      8.542100
  H       0.277102     -2.395610      6.888983
  N      -4.233008     -2.817815      5.370997
  H      -3.519119     -2.136103      5.670158
  H      -5.092762     -2.304663      5.166595
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.157281936829
  N      -2.848517     -3.711021      2.616045
  C      -2.464521     -4.636097      1.553253
  C      -2.117771     -5.993535      2.156439
  N      -3.132690     -6.348543      3.176144
  C      -4.391659     -6.846582      2.578210
  C      -5.553340     -6.633700      3.538215
  N      -5.484832     -5.286185      4.088666
  Mo     -3.668772     -4.480694      4.241487
  N      -2.307027     -5.168065      5.487212
  C      -1.702920     -6.459181      5.186137
  C      -2.608218     -7.236659      4.236851
  H      -1.563081     -7.077010      6.088842
  H      -0.693684     -6.341704      4.742201
  H      -3.476246     -7.606566      4.800784
  H      -2.080919     -8.106779      3.803011
  H      -6.488221     -6.803087      2.971972
  H      -5.537607     -7.405048      4.334472
  H      -4.570702     -6.257959      1.667586
  H      -4.295595     -7.909417      2.288648
  H      -1.597814     -4.276199      0.976872
  H      -3.287551     -4.747093      0.821718
  H      -1.150725     -5.921626      2.673559
  H      -2.041566     -6.783376      1.386348
  C       0.228326     -3.041382      2.917467
  N      -0.945158     -2.407273      3.525695
  C      -2.199982     -2.404077      2.744167
  C      -2.039945     -1.649217      1.408725
  C      -3.378032     -1.455930      0.739717
  C      -4.328458     -0.585348      1.294926
  C      -5.599242     -0.457198      0.735159
  C      -5.944226     -1.197524     -0.397470
  C      -5.000052     -2.048401     -0.975067
  C      -3.728643     -2.170451     -0.410956
  C      -8.001593     -6.757928      5.723556
  N      -7.095885     -5.638320      5.938897
  C      -6.675272     -4.810528      4.806176
  C      -7.836161     -4.522902      3.839696
  C      -9.065487     -3.878965      4.444383
  C     -10.320431     -4.103590      3.859387
  C     -11.473961     -3.492044      4.357307
  C     -11.393385     -2.641225      5.462077
  C     -10.152245     -2.415504      6.060872
  C      -8.999714     -3.028075      5.558485
  C      -3.584311     -5.973329      7.994233
  N      -3.079157     -4.623941      7.777101
  C      -2.011949     -4.508422      6.775732
  C      -0.639430     -4.919083      7.350672
  C      -0.124692     -3.940149      8.370521
  C      -0.078549     -4.265074      9.731520
  C       0.405515     -3.353522     10.672794
  C       0.849968     -2.095063     10.264030
  C       0.803041     -1.755214      8.907917
  C       0.321124     -2.670988      7.971835
  H       0.051919     -4.052381      2.501126
  H       1.003092     -3.138167      3.692730
  H       0.639497     -2.409323      2.116061
  H      -1.173625     -2.937544      4.374335
  H      -2.895605     -1.810459      3.355841
  H      -1.353976     -2.175510      0.728055
  H      -1.575269     -0.679214      1.646979
  H      -4.065478      0.000744      2.184238
  H      -6.324397      0.223655      1.186550
  H      -6.941634     -1.105955     -0.829655
  H      -5.256026     -2.625273     -1.867396
  H      -2.994120     -2.837876     -0.866915
  H      -8.132226     -7.280893      6.681605
  H      -8.995074     -6.387828      5.420512
  H      -7.676175     -7.505255      4.974538
  H      -6.269073     -5.928071      6.457600
  H      -6.359978     -3.854734      5.244255
  H      -7.418132     -3.859772      3.058530
  H      -8.145260     -5.445457      3.320788
  H     -10.390789     -4.772895      2.997775
  H     -12.437301     -3.684843      3.884500
  H     -12.292636     -2.163298      5.858454
  H     -10.077833     -1.760592      6.932454
  H      -8.041774     -2.850570      6.052385
  H      -2.800813     -6.619128      8.424762
  H      -3.960191     -6.465160      7.072115
  H      -4.409682     -5.930101      8.717154
  H      -3.843695     -4.040430      7.412793
  H      -1.949046     -3.425801      6.572228
  H       0.073487     -4.978479      6.516048
  H      -0.696786     -5.920941      7.795303
  H      -0.431754     -5.246352     10.055942
  H       0.435639     -3.627731     11.730130
  H       1.231893     -1.382937     10.997968
  H       1.147621     -0.774197      8.576301
  H       0.288054     -2.395040      6.913155
  N      -4.231914     -2.833944      5.377619
  H      -3.531965     -2.140118      5.651623
  H      -5.073027     -2.304224      5.132718
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.157390376549
  N      -2.832137     -3.718749      2.628075
  C      -2.451103     -4.643006      1.562337
  C      -2.098607     -6.001087      2.163907
  N      -3.112241     -6.359503      3.183287
  C      -4.369088     -6.862928      2.584651
  C      -5.532321     -6.651146      3.543296
  N      -5.470599     -5.299581      4.089438
  Mo     -3.655983     -4.490756      4.248057
  N      -2.297728     -5.176126      5.496428
  C      -1.690271     -6.468461      5.197607
  C      -2.587982     -7.247974      4.244631
  H      -1.552527     -7.085518      6.103282
  H      -0.680289     -6.349651      4.755778
  H      -3.456017     -7.620358      4.805129
  H      -2.057555     -8.116541      3.811625
  H      -6.467044     -6.828220      2.977871
  H      -5.512012     -7.420158      4.342450
  H      -4.549318     -6.277643      1.672074
  H      -4.268395     -7.926987      2.298299
  H      -1.588283     -4.281595      0.982117
  H      -3.277734     -4.755511      0.834087
  H      -1.131337     -5.927077      2.681772
  H      -2.020483     -6.791143      1.392680
  C       0.227860     -3.012643      2.891185
  N      -0.938912     -2.373521      3.498099
  C      -2.204724     -2.398739      2.740349
  C      -2.080135     -1.646527      1.403373
  C      -3.431829     -1.470736      0.762622
  C      -4.383793     -0.618113      1.341601
  C      -5.668961     -0.508413      0.809552
  C      -6.030170     -1.253398     -0.319787
  C      -5.085975     -2.087426     -0.921000
  C      -3.799450     -2.191778     -0.384111
  C      -8.039003     -6.758027      5.662599
  N      -7.131767     -5.639547      5.906587
  C      -6.671999     -4.811073      4.784088
  C      -7.812120     -4.502760      3.804035
  C      -9.030386     -3.850612      4.408154
  C     -10.291387     -4.068920      3.834285
  C     -11.430394     -3.443809      4.336099
  C     -11.327926     -2.588212      5.435165
  C     -10.080309     -2.369625      6.022286
  C      -8.944782     -2.992094      5.511239
  C      -3.574933     -5.966461      7.982935
  N      -3.066060     -4.615425      7.771696
  C      -1.999485     -4.514215      6.778457
  C      -0.629697     -4.927708      7.360404
  C      -0.124249     -3.946178      8.385874
  C      -0.090670     -4.268711      9.749682
  C       0.386127     -3.353838     10.692387
  C       0.835209     -2.094351     10.283167
  C       0.796758     -1.756119      8.927894
  C       0.323080     -2.675044      7.989502
  H       0.054087     -4.037925      2.509445
  H       1.019569     -3.078294      3.655948
  H       0.614739     -2.397889      2.061759
  H      -1.143289     -2.877757      4.368746
  H      -2.900549     -1.814364      3.361288
  H      -1.401737     -2.167106      0.713652
  H      -1.625775     -0.670356      1.630445
  H      -4.118141     -0.046348      2.224333
  H      -6.396061      0.154914      1.278282
  H      -7.038475     -1.174227     -0.731271
  H      -5.349135     -2.654953     -1.810033
  H      -3.065350     -2.849339     -0.860569
  H      -8.191749     -7.285969      6.612236
  H      -9.016148     -6.380717      5.343757
  H      -7.706409     -7.507734      4.917013
  H      -6.315858     -5.930229      6.451147
  H      -6.351218     -3.861063      5.234200
  H      -7.388106     -3.839771      3.040918
  H      -8.119426     -5.415918      3.274217
  H     -10.378244     -4.741647      2.976580
  H     -12.401268     -3.626870      3.866178
  H     -12.214591     -2.099613      5.834383
  H      -9.990179     -1.708697      6.884243
  H      -7.982960     -2.817167      5.989865
  H      -2.799864     -6.610515      8.421865
  H      -3.942038     -6.458472      7.050980
  H      -4.406894     -5.925816      8.698070
  H      -3.828929     -4.027426      7.400889
  H      -1.929015     -3.439829      6.569351
  H       0.092359     -4.984410      6.525123
  H      -0.688181     -5.936585      7.804062
  H      -0.445869     -5.251213     10.073580
  H       0.410610     -3.626560     11.747854
  H       1.212270     -1.379932     11.017191
  H       1.144112     -0.773934      8.597680
  H       0.297972     -2.400806      6.930182
  N      -4.225409     -2.842628      5.381790
  H      -3.502680     -2.181934      5.704739
  H      -5.049058     -2.300050      5.118015
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.158252852852
  N      -2.811107     -3.716858      2.645526
  C      -2.445757     -4.637278      1.571198
  C      -2.088392     -5.996920      2.165189
  N      -3.093944     -6.359522      3.191626
  C      -4.354360     -6.864458      2.601281
  C      -5.512694     -6.649721      3.565643
  N      -5.446089     -5.298407      4.110334
  Mo     -3.630983     -4.491595      4.264728
  N      -2.270623     -5.184249      5.508459
  C      -1.659970     -6.472202      5.199777
  C      -2.561096     -7.250145      4.247361
  H      -1.516608     -7.093356      6.101425
  H      -0.652559     -6.347339      4.752905
  H      -3.425774     -7.626336      4.811443
  H      -2.030985     -8.115906      3.808234
  H      -6.450105     -6.825612      3.005866
  H      -5.490155     -7.417349      4.365546
  H      -4.540067     -6.281490      1.688528
  H      -4.255040     -7.928651      2.316759
  H      -1.590112     -4.276384      0.979868
  H      -3.282181     -4.746412      0.854034
  H      -1.117398     -5.924050      2.675695
  H      -2.015724     -6.783532      1.390497
  C       0.231930     -2.987917      2.837306
  N      -0.920130     -2.333906      3.458558
  C      -2.204478     -2.385691      2.736393
  C      -2.133371     -1.639040      1.390473
  C      -3.508557     -1.495626      0.790372
  C      -4.466440     -0.673680      1.403155
  C      -5.768138     -0.595460      0.909520
  C      -6.139375     -1.339472     -0.214504
  C      -5.190674     -2.142892     -0.849482
  C      -3.887205     -2.214470     -0.350505
  C      -8.057510     -6.725808      5.621590
  N      -7.148829     -5.616520      5.888640
  C      -6.653686     -4.794054      4.780946
  C      -7.766367     -4.463422      3.773952
  C      -8.997726     -3.808978      4.353740
  C     -10.251618     -4.046331      3.771202
  C     -11.403260     -3.422490      4.251607
  C     -11.320779     -2.548095      5.337046
  C     -10.080208     -2.309630      5.932816
  C      -8.931734     -2.932142      5.444685
  C      -3.560568     -5.970161      7.997301
  N      -3.050177     -4.622925      7.782140
  C      -1.974779     -4.526651      6.793904
  C      -0.611487     -4.950268      7.384220
  C      -0.106537     -3.971587      8.411925
  C      -0.083825     -4.292668      9.775372
  C       0.391057     -3.379195     10.719947
  C       0.848602     -2.122475     10.312882
  C       0.823150     -1.786092      8.956483
  C       0.351862     -2.703996      8.016844
  H       0.050219     -4.025813      2.493053
  H       1.044804     -3.026428      3.580072
  H       0.592792     -2.398933      1.978194
  H      -1.097598     -2.806533      4.352743
  H      -2.892761     -1.810184      3.373196
  H      -1.465544     -2.152172      0.683579
  H      -1.691031     -0.653009      1.597013
  H      -4.187686     -0.092548      2.283205
  H      -6.498504      0.046743      1.404184
  H      -7.160276     -1.285846     -0.596299
  H      -5.465695     -2.716627     -1.736127
  H      -3.150562     -2.847429     -0.851917
  H      -8.254133     -7.243461      6.570813
  H      -9.020032     -6.339489      5.259290
  H      -7.704378     -7.485182      4.897450
  H      -6.352103     -5.912886      6.454588
  H      -6.328030     -3.852554      5.241601
  H      -7.311492     -3.792403      3.028498
  H      -8.070309     -5.367835      3.222936
  H     -10.323162     -4.734325      2.924674
  H     -12.367473     -3.622736      3.777478
  H     -12.217630     -2.060402      5.719697
  H     -10.005391     -1.634213      6.785641
  H      -7.975874     -2.740361      5.929943
  H      -2.787499     -6.612599      8.444980
  H      -3.920348     -6.465951      7.068712
  H      -4.399171     -5.924637      8.706916
  H      -3.809134     -4.038356      7.401023
  H      -1.896019     -3.450123      6.587343
  H       0.114382     -5.012479      6.553745
  H      -0.679118     -5.957337      7.828361
  H      -0.446318     -5.272407     10.097442
  H       0.405417     -3.650627     11.776733
  H       1.223354     -1.408710     11.048440
  H       1.178293     -0.806385      8.626593
  H       0.339482     -2.431627      6.955997
  N      -4.198929     -2.843091      5.403477
  H      -3.485920     -2.171546      5.698576
  H      -5.000062     -2.282971      5.103139
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.158944216622
  N      -2.789323     -3.702225      2.677561
  C      -2.442296     -4.614497      1.590489
  C      -2.076606     -5.977296      2.168940
  N      -3.075114     -6.352175      3.198173
  C      -4.338613     -6.854892      2.611437
  C      -5.492996     -6.640948      3.580989
  N      -5.422401     -5.292645      4.129852
  Mo     -3.607273     -4.488163      4.291418
  N      -2.257802     -5.207345      5.533463
  C      -1.635620     -6.484270      5.202918
  C      -2.534426     -7.253844      4.240926
  H      -1.486937     -7.117163      6.093996
  H      -0.630897     -6.342795      4.754461
  H      -3.396035     -7.643635      4.801041
  H      -1.999309     -8.109621      3.788328
  H      -6.431573     -6.812866      3.026472
  H      -5.469465     -7.409218      4.378430
  H      -4.528206     -6.270258      1.701327
  H      -4.240764     -7.917877      2.323766
  H      -1.597578     -4.251981      0.984996
  H      -3.291493     -4.718505      0.888498
  H      -1.102546     -5.906484      2.673266
  H      -2.006801     -6.755104      1.386217
  C       0.236570     -2.924765      2.801524
  N      -0.909610     -2.267748      3.430088
  C      -2.209809     -2.357433      2.742784
  C      -2.197476     -1.628152      1.383820
  C      -3.597246     -1.531430      0.827700
  C      -4.566016     -0.755330      1.483569
  C      -5.885206     -0.725053      1.031662
  C      -6.257725     -1.458517     -0.091434
  C      -5.298175     -2.212047     -0.768498
  C      -3.982153     -2.246470     -0.311894
  C      -8.072157     -6.695303      5.581265
  N      -7.169800     -5.586569      5.870492
  C      -6.637185     -4.773859      4.772997
  C      -7.720091     -4.428945      3.731863
  C      -8.965718     -3.758903      4.270320
  C     -10.214078     -4.025281      3.685686
  C     -11.377740     -3.400000      4.141083
  C     -11.313641     -2.490793      5.198424
  C     -10.078431     -2.220599      5.794673
  C      -8.916781     -2.848985      5.337616
  C      -3.559297     -5.974742      8.041250
  N      -3.043782     -4.629855      7.807604
  C      -1.955252     -4.551050      6.821221
  C      -0.605258     -4.995517      7.424190
  C      -0.078206     -4.015044      8.433740
  C      -0.043492     -4.324929      9.797384
  C       0.444972     -3.408297     10.730831
  C       0.902061     -2.158957     10.312686
  C       0.869031     -1.834460      8.952456
  C       0.386519     -2.756555      8.023556
  H       0.065445     -3.982635      2.510867
  H       1.072109     -2.909815      3.519962
  H       0.557628     -2.368939      1.903713
  H      -1.052653     -2.701912      4.346448
  H      -2.894951     -1.790386      3.390324
  H      -1.539764     -2.137289      0.663905
  H      -1.772827     -0.626922      1.558172
  H      -4.277532     -0.162843      2.365231
  H      -6.624522     -0.119477      1.558375
  H      -7.290972     -1.440731     -0.441154
  H      -5.580070     -2.789821     -1.656921
  H      -3.242167     -2.846433     -0.844280
  H      -8.312174     -7.196260      6.529611
  H      -9.015842     -6.310273      5.173907
  H      -7.691525     -7.467893      4.882085
  H      -6.396860     -5.885524      6.457232
  H      -6.309395     -3.833285      5.241098
  H      -7.231683     -3.763422      2.998190
  H      -8.020480     -5.328308      3.175487
  H     -10.271304     -4.742845      2.864677
  H     -12.334504     -3.630610      3.676206
  H     -12.219834     -2.003421      5.563716
  H     -10.016222     -1.521456      6.633504
  H      -7.961934     -2.638154      5.834547
  H      -2.799769     -6.608926      8.526140
  H      -3.893510     -6.492522      7.117328
  H      -4.416835     -5.911458      8.725729
  H      -3.794016     -4.052193      7.405989
  H      -1.856911     -3.471546      6.613640
  H       0.118935     -5.093456      6.606482
  H      -0.700458     -5.983794      7.885626
  H      -0.410206     -5.297894     10.130416
  H       0.464322     -3.670644     11.791239
  H       1.282874     -1.441026     11.041657
  H       1.222276     -0.860365      8.613613
  H       0.366510     -2.493432      6.961828
  N      -4.168407     -2.838588      5.433459
  H      -3.449446     -2.181091      5.748440
  H      -4.960101     -2.267908      5.123321
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.160014450476
  N      -2.764564     -3.693093      2.710328
  C      -2.427259     -4.599545      1.614925
  C      -2.057209     -5.965023      2.183075
  N      -3.053819     -6.349460      3.211134
  C      -4.317520     -6.849934      2.622326
  C      -5.471491     -6.636090      3.592508
  N      -5.398782     -5.290123      4.145742
  Mo     -3.583806     -4.487436      4.318141
  N      -2.244502     -5.229076      5.560475
  C      -1.615696     -6.500041      5.215237
  C      -2.511923     -7.261688      4.244508
  H      -1.465933     -7.141751      6.099469
  H      -0.611795     -6.348698      4.766874
  H      -3.373526     -7.659254      4.799898
  H      -1.974558     -8.111311      3.782221
  H      -6.409884     -6.803975      3.038926
  H      -5.449848     -7.405595      4.387966
  H      -4.507239     -6.263571      1.713547
  H      -4.219550     -7.912059      2.332115
  H      -1.587935     -4.235850      1.002920
  H      -3.282967     -4.700279      0.920534
  H      -1.082576     -5.895483      2.686085
  H      -1.986711     -6.736341      1.394353
  C       0.234349     -2.864820      2.759662
  N      -0.904017     -2.198725      3.393502
  C      -2.219718     -2.331959      2.748074
  C      -2.273938     -1.619425      1.380730
  C      -3.696969     -1.569227      0.877835
  C      -4.668315     -0.840010      1.583293
  C      -6.003901     -0.851101      1.183675
  C      -6.394361     -1.587980      0.062527
  C      -5.432605     -2.291567     -0.663395
  C      -4.097595     -2.279058     -0.257558
  C      -8.108070     -6.653444      5.518491
  N      -7.205180     -5.554109      5.833708
  C      -6.623202     -4.754473      4.753791
  C      -7.665851     -4.391867      3.678113
  C      -8.922172     -3.714718      4.182866
  C     -10.161676     -4.006217      3.595199
  C     -11.334862     -3.377564      4.023722
  C     -11.288678     -2.439427      5.057232
  C     -10.061645     -2.141921      5.655139
  C      -8.891002     -2.774112      5.225303
  C      -3.548996     -5.966031      8.084955
  N      -3.024687     -4.629378      7.831527
  C      -1.931110     -4.573513      6.846056
  C      -0.588135     -5.035683      7.453476
  C      -0.046672     -4.054297      8.454436
  C      -0.008206     -4.355983      9.820408
  C       0.493244     -3.437932     10.745262
  C       0.958583     -2.194973     10.315916
  C       0.922105     -1.878612      8.953191
  C       0.428812     -2.803139      8.032528
  H       0.075634     -3.938593      2.527761
  H       1.090927     -2.797908      3.446290
  H       0.514075     -2.349842      1.826878
  H      -1.010283     -2.584479      4.335738
  H      -2.900305     -1.775970      3.409433
  H      -1.628318     -2.119918      0.643781
  H      -1.872826     -0.603498      1.525372
  H      -4.370503     -0.253867      2.462454
  H      -6.744638     -0.281171      1.749189
  H      -7.440624     -1.604599     -0.247734
  H      -5.723974     -2.859811     -1.549641
  H      -3.357984     -2.839759     -0.826199
  H      -8.406007     -7.132999      6.463014
  H      -9.026070     -6.261362      5.052594
  H      -7.702012     -7.442778      4.854830
  H      -6.459080     -5.857591      6.453789
  H      -6.296696     -3.819236      5.231978
  H      -7.145217     -3.725326      2.966155
  H      -7.956401     -5.284252      3.102936
  H     -10.205307     -4.745925      2.791463
  H     -12.285979     -3.626913      3.553996
  H     -12.202945     -1.948444      5.400209
  H     -10.013522     -1.417534      6.472805
  H      -7.943390     -2.538801      5.720315
  H      -2.798829     -6.590730      8.601557
  H      -3.868934     -6.503745      7.168115
  H      -4.421298     -5.883038      8.746595
  H      -3.772455     -4.054605      7.413713
  H      -1.815670     -3.495210      6.633768
  H       0.136170     -5.151531      6.636437
  H      -0.698123     -6.019409      7.924084
  H      -0.381111     -5.323690     10.161417
  H       0.516841     -3.694388     11.806475
  H       1.348592     -1.475268     11.037660
  H       1.282092     -0.909157      8.605665
  H       0.409234     -2.548166      6.967665
  N      -4.140176     -2.835104      5.460682
  H      -3.428744     -2.177944      5.777182
  H      -4.918605     -2.253386      5.134041
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.161329553739
  N      -2.741592     -3.683191      2.749210
  C      -2.398753     -4.584634      1.650053
  C      -2.027387     -5.952774      2.212600
  N      -3.030079     -6.347074      3.231579
  C      -4.289618     -6.843486      2.629960
  C      -5.449543     -6.632623      3.593697
  N      -5.377916     -5.289134      4.155330
  Mo     -3.564177     -4.486844      4.349777
  N      -2.238851     -5.252875      5.595885
  C      -1.606391     -6.521599      5.242010
  C      -2.496205     -7.272844      4.257772
  H      -1.460754     -7.171151      6.122525
  H      -0.600919     -6.364719      4.798362
  H      -3.361703     -7.676098      4.803013
  H      -1.956717     -8.117102      3.787855
  H      -6.385465     -6.794911      3.032901
  H      -5.434282     -7.406465      4.385926
  H      -4.472890     -6.252941      1.722267
  H      -4.189392     -7.904352      2.335329
  H      -1.557639     -4.216979      1.042774
  H      -3.252279     -4.685323      0.952081
  H      -1.055930     -5.883736      2.722117
  H      -1.949573     -6.718724      1.418492
  C       0.221299     -2.789683      2.732289
  N      -0.912814     -2.116680      3.363029
  C      -2.239404     -2.303723      2.759091
  C      -2.366633     -1.611763      1.387137
  C      -3.812529     -1.612405      0.946923
  C      -4.780122     -0.941412      1.710007
  C      -6.132797     -0.999199      1.373044
  C      -6.547068     -1.729065      0.254763
  C      -5.594296     -2.383844     -0.529061
  C      -4.239269     -2.320600     -0.183513
  C      -8.156357     -6.612648      5.429534
  N      -7.252019     -5.524876      5.777769
  C      -6.614470     -4.738644      4.723001
  C      -7.608538     -4.360553      3.611571
  C      -8.871166     -3.671695      4.078084
  C     -10.102048     -3.975763      3.480819
  C     -11.279372     -3.335206      3.877755
  C     -11.244621     -2.373428      4.890683
  C     -10.024988     -2.060226      5.495285
  C      -8.852341     -2.702636      5.093304
  C      -3.530938     -5.948529      8.135830
  N      -2.996731     -4.621941      7.859862
  C      -1.907123     -4.595677      6.873550
  C      -0.567369     -5.077325      7.474778
  C      -0.005223     -4.093800      8.465900
  C       0.036919     -4.382498      9.835552
  C       0.556767     -3.461351     10.747608
  C       1.039029     -2.228814     10.299032
  C       0.998458     -1.925866      8.933663
  C       0.485453     -2.853117      8.027596
  H       0.085999     -3.877763      2.569931
  H       1.096754     -2.659593      3.381874
  H       0.454474     -2.326008      1.764180
  H      -0.982822     -2.446728      4.331283
  H      -2.918518     -1.761967      3.433205
  H      -1.734651     -2.098343      0.628495
  H      -1.996599     -0.581870      1.503267
  H      -4.467372     -0.366316      2.586693
  H      -6.868785     -0.473079      1.985229
  H      -7.604533     -1.778983     -0.008403
  H      -5.904647     -2.946723     -1.413522
  H      -3.507970     -2.843169     -0.795891
  H      -8.518671     -7.072715      6.363396
  H      -9.038635     -6.209302      4.902434
  H      -7.729553     -7.419581      4.804350
  H      -6.539351     -5.834410      6.439514
  H      -6.297005     -3.809587      5.210366
  H      -7.055541     -3.698348      2.924506
  H      -7.884662     -5.247182      3.019671
  H     -10.136264     -4.733580      2.691831
  H     -12.226668     -3.592254      3.395708
  H     -12.162271     -1.872639      5.207799
  H      -9.986679     -1.312443      6.288883
  H      -7.914088     -2.448811      5.580172
  H      -2.792849     -6.560124      8.680147
  H      -3.838193     -6.505579      7.226033
  H      -4.415831     -5.847731      8.782832
  H      -3.739632     -4.049892      7.432783
  H      -1.773476     -3.523828      6.652312
  H       0.153391     -5.207500      6.647362
  H      -0.688221     -6.063215      7.953682
  H      -0.347545     -5.342307     10.189479
  H       0.582030     -3.707022     11.812351
  H       1.443647     -1.506576     11.009022
  H       1.371882     -0.964241      8.572509
  H       0.466105     -2.611658      6.958164
  N      -4.116875     -2.832257      5.490022
  H      -3.408697     -2.184049      5.835917
  H      -4.885334     -2.242969      5.161448
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.162434303127
  N      -2.726004     -3.670918      2.791531
  C      -2.375832     -4.561566      1.684387
  C      -2.001755     -5.933490      2.236947
  N      -3.008315     -6.342732      3.247695
  C      -4.265016     -6.834401      2.633609
  C      -5.431003     -6.631263      3.592534
  N      -5.358865     -5.292315      4.168338
  Mo     -3.546631     -4.490306      4.383870
  N      -2.229172     -5.281508      5.627737
  C      -1.592606     -6.544759      5.260508
  C      -2.477758     -7.283550      4.262968
  H      -1.446802     -7.203989      6.133743
  H      -0.587055     -6.379611      4.820622
  H      -3.344841     -7.695908      4.798173
  H      -1.935626     -8.119473      3.782159
  H      -6.364613     -6.784342      3.023165
  H      -5.422593     -7.413509      4.377777
  H      -4.442788     -6.236539      1.729131
  H      -4.162258     -7.893083      2.331073
  H      -1.532653     -4.184797      1.084593
  H      -3.226351     -4.660246      0.981950
  H      -1.032451     -5.865922      2.751370
  H      -1.917725     -6.690931      1.435083
  C       0.197146     -2.701405      2.712961
  N      -0.937081     -2.031129      3.338904
  C      -2.271485     -2.274334      2.778291
  C      -2.476787     -1.603553      1.406553
  C      -3.939116     -1.664111      1.027736
  C      -4.902713     -1.047695      1.842611
  C      -6.264483     -1.163441      1.564312
  C      -6.695105     -1.904117      0.450822
  C      -5.747191     -2.501023     -0.383170
  C      -4.381799     -2.377585     -0.094468
  C      -8.192371     -6.594790      5.335786
  N      -7.296822     -5.511669      5.722009
  C      -6.606311     -4.727481      4.697947
  C      -7.550311     -4.324361      3.548195
  C      -8.814690     -3.611787      3.966862
  C     -10.039209     -3.920479      3.359249
  C     -11.215295     -3.259495      3.722373
  C     -11.185038     -2.270766      4.708443
  C      -9.970758     -1.949760      5.320071
  C      -8.800466     -2.613557      4.952687
  C      -3.505872     -5.943832      8.188312
  N      -2.963612     -4.624055      7.890694
  C      -1.879674     -4.623222      6.900384
  C      -0.546199     -5.122568      7.498781
  C       0.036151     -4.134585      8.475055
  C       0.077473     -4.402126      9.848698
  C       0.611985     -3.473214     10.744389
  C       1.109040     -2.254102     10.274936
  C       1.071688     -1.973523      8.905191
  C       0.544190     -2.908384      8.015715
  H       0.094908     -3.798729      2.620230
  H       1.090001     -2.502784      3.321645
  H       0.379630     -2.290823      1.712047
  H      -0.972538     -2.306490      4.325394
  H      -2.948012     -1.752239      3.469676
  H      -1.857889     -2.071688      0.625395
  H      -2.145220     -0.558857      1.497145
  H      -4.585080     -0.485133      2.713773
  H      -6.997040     -0.684792      2.218488
  H      -7.760164     -2.001522      0.232043
  H      -6.065060     -3.056883     -1.261409
  H      -3.657134     -2.859720     -0.744074
  H      -8.611583     -7.038319      6.250980
  H      -9.035678     -6.188638      4.758273
  H      -7.742253     -7.415225      4.744738
  H      -6.620318     -5.823647      6.420893
  H      -6.293083     -3.804780      5.202500
  H      -6.959546     -3.671657      2.886735
  H      -7.818245     -5.203781      2.944229
  H     -10.068943     -4.700416      2.593036
  H     -12.157986     -3.522995      3.237306
  H     -12.101187     -1.754992      5.000415
  H      -9.935787     -1.180413      6.093175
  H      -7.865171     -2.354777      5.445496
  H      -2.779087     -6.544990      8.757249
  H      -3.801791     -6.518784      7.286303
  H      -4.399016     -5.824139      8.819915
  H      -3.704365     -4.051101      7.461199
  H      -1.727345     -3.555967      6.671862
  H       0.168721     -5.274115      6.669480
  H      -0.682968     -6.101788      7.989413
  H      -0.318315     -5.351411     10.218285
  H       0.637535     -3.702029     11.811224
  H       1.524405     -1.525494     10.971694
  H       1.459417     -1.023156      8.528012
  H       0.528811     -2.686728      6.941125
  N      -4.093604     -2.839183      5.527556
  H      -3.389381     -2.197706      5.899115
  H      -4.852232     -2.239693      5.195577
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.163308971960
  N      -2.716663     -3.661574      2.824207
  C      -2.356597     -4.542591      1.710699
  C      -1.982909     -5.918118      2.254991
  N      -2.993742     -6.340273      3.257969
  C      -4.247981     -6.826207      2.631541
  C      -5.419034     -6.631360      3.586385
  N      -5.345263     -5.297935      4.177864
  Mo     -3.534205     -4.496060      4.409976
  N      -2.223219     -5.308634      5.653261
  C      -1.584369     -6.567051      5.272864
  C      -2.465949     -7.294244      4.263503
  H      -1.438850     -7.235684      6.138414
  H      -0.577807     -6.395980      4.837192
  H      -3.334956     -7.714265      4.789274
  H      -1.921795     -8.123316      3.773114
  H      -6.349678     -6.773492      3.008978
  H      -5.417848     -7.422928      4.362547
  H      -4.420211     -6.219737      1.731289
  H      -4.143161     -7.882548      2.320334
  H      -1.509163     -4.156983      1.122101
  H      -3.201490     -4.638156      1.001089
  H      -1.016228     -5.853159      2.774796
  H      -1.893440     -6.667843      1.446509
  C       0.169662     -2.640790      2.695290
  N      -0.964470     -1.962122      3.314537
  C      -2.305305     -2.249961      2.793179
  C      -2.573729     -1.593285      1.424886
  C      -4.044196     -1.698397      1.089912
  C      -5.005401     -1.120119      1.936256
  C      -6.371169     -1.283612      1.700323
  C      -6.807361     -2.025223      0.596766
  C      -5.863350     -2.581271     -0.267612
  C      -4.494970     -2.418190     -0.020589
  C      -8.218062     -6.583070      5.262077
  N      -7.330946     -5.503341      5.676111
  C      -6.601325     -4.720868      4.677492
  C      -7.504883     -4.301632      3.502936
  C      -8.765517     -3.569481      3.886731
  C      -9.986301     -3.888940      3.280026
  C     -11.158578     -3.204944      3.609644
  C     -11.127398     -2.182027      4.560928
  C      -9.915673     -1.848555      5.170544
  C      -8.750170     -2.535324      4.835798
  C      -3.477562     -5.957829      8.236265
  N      -2.931900     -4.639724      7.921561
  C      -1.855932     -4.649942      6.923145
  C      -0.523818     -5.156780      7.518594
  C       0.070953     -4.162553      8.482487
  C       0.109731     -4.411859      9.860936
  C       0.652514     -3.475222     10.744824
  C       1.159534     -2.266208     10.259604
  C       1.125699     -2.004003      8.885798
  C       0.589988     -2.946628      8.007530
  H       0.091717     -3.742711      2.667094
  H       1.075103     -2.390135      3.262408
  H       0.313500     -2.284714      1.668180
  H      -0.975817     -2.185961      4.313950
  H      -2.975904     -1.746606      3.503816
  H      -1.967483     -2.046772      0.627067
  H      -2.272207     -0.537443      1.499107
  H      -4.681179     -0.543441      2.802533
  H      -7.101218     -0.841180      2.380563
  H      -7.876427     -2.162717      0.410731
  H      -6.189630     -3.152600     -1.140077
  H      -3.776336     -2.879781     -0.693839
  H      -8.687687     -7.006799      6.161041
  H      -9.029494     -6.180273      4.637268
  H      -7.744970     -7.415022      4.705840
  H      -6.681346     -5.815191      6.403397
  H      -6.292295     -3.802673      5.196746
  H      -6.888554     -3.657999      2.861338
  H      -7.765176     -5.176591      2.889317
  H     -10.016754     -4.693770      2.537345
  H     -12.100254     -3.475460      3.122172
  H     -12.040823     -1.647641      4.825479
  H      -9.880069     -1.051024      5.914889
  H      -7.815445     -2.266516      5.325852
  H      -2.753464     -6.550134      8.822618
  H      -3.769728     -6.546272      7.340402
  H      -4.374988     -5.825820      8.853443
  H      -3.680125     -4.066271      7.497301
  H      -1.693596     -3.584245      6.690669
  H       0.186272     -5.322980      6.689928
  H      -0.669050     -6.129214      8.019492
  H      -0.294267     -5.353208     10.243768
  H       0.676222     -3.689822     11.814939
  H       1.580155     -1.531004     10.947793
  H       1.521806     -1.061736      8.498326
  H       0.573920     -2.739429      6.932294
  N      -4.069494     -2.850876      5.561829
  H      -3.362635     -2.227363      5.970582
  H      -4.823810     -2.241457      5.234950
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.163752153689
  N      -2.737539     -3.658304      2.837349
  C      -2.344571     -4.533314      1.728419
  C      -1.973838     -5.908913      2.275985
  N      -2.995250     -6.342210      3.264930
  C      -4.243900     -6.821024      2.618790
  C      -5.424791     -6.643128      3.565377
  N      -5.352105     -5.316148      4.177491
  Mo     -3.545069     -4.507826      4.424832
  N      -2.241291     -5.333275      5.677373
  C      -1.601193     -6.586098      5.291457
  C      -2.474009     -7.304051      4.267585
  H      -1.457169     -7.261315      6.151951
  H      -0.591609     -6.412267      4.867394
  H      -3.346651     -7.732146      4.778503
  H      -1.924483     -8.126304      3.773832
  H      -6.350187     -6.772655      2.972483
  H      -5.432531     -7.449395      4.328312
  H      -4.406220     -6.200707      1.725347
  H      -4.134995     -7.873969      2.294628
  H      -1.485167     -4.133657      1.166381
  H      -3.170377     -4.632875      0.996959
  H      -1.014237     -5.842963      2.809504
  H      -1.870904     -6.655451      1.465587
  C       0.130022     -2.625461      2.720416
  N      -1.006923     -1.927277      3.324265
  C      -2.349026     -2.236273      2.804866
  C      -2.620179     -1.573566      1.437999
  C      -4.082445     -1.665871      1.082935
  C      -5.061196     -1.064006      1.896413
  C      -6.419506     -1.228352      1.638581
  C      -6.833315     -1.990800      0.542269
  C      -5.873222     -2.568496     -0.289356
  C      -4.513157     -2.411409     -0.020123
  C      -8.203271     -6.634072      5.270883
  N      -7.329859     -5.539770      5.682335
  C      -6.613669     -4.745253      4.681736
  C      -7.520465     -4.337870      3.506484
  C      -8.762273     -3.577136      3.872943
  C      -9.995231     -3.895631      3.285513
  C     -11.150103     -3.174563      3.591596
  C     -11.089411     -2.113553      4.494746
  C      -9.864235     -1.780267      5.085852
  C      -8.716393     -2.505205      4.776601
  C      -3.437961     -6.002929      8.283908
  N      -2.904551     -4.675685      7.962804
  C      -1.851844     -4.669364      6.944418
  C      -0.514114     -5.167676      7.527533
  C       0.090292     -4.165536      8.481626
  C       0.135810     -4.404246      9.861572
  C       0.688050     -3.463990     10.737150
  C       1.200711     -2.261897     10.243034
  C       1.161046     -2.010147      8.869294
  C       0.610324     -2.953793      8.000182
  H       0.057216     -3.731150      2.742182
  H       1.046910     -2.348910      3.261923
  H       0.258989     -2.313875      1.669099
  H      -1.023334     -2.136495      4.326936
  H      -3.022403     -1.749177      3.524614
  H      -2.015710     -2.023673      0.639734
  H      -2.313528     -0.519464      1.519118
  H      -4.758484     -0.472231      2.758010
  H      -7.163452     -0.779570      2.298664
  H      -7.897431     -2.131211      0.342120
  H      -6.179449     -3.155806     -1.153846
  H      -3.779530     -2.892436     -0.672185
  H      -8.672656     -7.053216      6.166431
  H      -9.012782     -6.250728      4.646608
  H      -7.716119     -7.466212      4.721304
  H      -6.676727     -5.844864      6.404056
  H      -6.309597     -3.819512      5.200387
  H      -6.902704     -3.711403      2.852406
  H      -7.790349     -5.223469      2.909189
  H     -10.048733     -4.728381      2.578767
  H     -12.101030     -3.446560      3.127117
  H     -11.989135     -1.551694      4.741862
  H      -9.805173     -0.954622      5.798369
  H      -7.766254     -2.241674      5.259479
  H      -2.702245     -6.593595      8.851361
  H      -3.742909     -6.586150      7.384942
  H      -4.322345     -5.878930      8.923975
  H      -3.665605     -4.099392      7.576647
  H      -1.694335     -3.603455      6.713541
  H       0.186754     -5.341218      6.699451
  H      -0.659162     -6.132441      8.035608
  H      -0.271687     -5.340863     10.254278
  H       0.714229     -3.669474     11.809680
  H       1.630467     -1.525055     10.925344
  H       1.563018     -1.074479      8.476414
  H       0.582876     -2.751085      6.929404
  N      -4.060194     -2.875010      5.582134
  H      -3.353637     -2.268266      6.030735
  H      -4.835599     -2.269055      5.300629
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.164350403301
  N      -2.720444     -3.653287      2.863601
  C      -2.333658     -4.521499      1.748541
  C      -1.966180     -5.899661      2.287765
  N      -2.984987     -6.337156      3.274330
  C      -4.232274     -6.814397      2.628689
  C      -5.410327     -6.641461      3.578350
  N      -5.336311     -5.321506      4.200427
  Mo     -3.532719     -4.507458      4.445531
  N      -2.230536     -5.339180      5.694234
  C      -1.588031     -6.586763      5.297883
  C      -2.460511     -7.302222      4.271402
  H      -1.442251     -7.268631      6.154062
  H      -0.578516     -6.409687      4.872175
  H      -3.332355     -7.733885      4.781837
  H      -1.909904     -8.122053      3.774113
  H      -6.334948     -6.765602      2.988686
  H      -5.417403     -7.451834      4.333938
  H      -4.397676     -6.189469      1.740649
  H      -4.122580     -7.864584      2.298605
  H      -1.472811     -4.125313      1.188861
  H      -3.159763     -4.611203      1.016431
  H      -1.007555     -5.836268      2.822231
  H      -1.862409     -6.641707      1.473775
  C       0.105662     -2.596664      2.713574
  N      -1.024804     -1.880708      3.297052
  C      -2.370922     -2.222218      2.812083
  C      -2.686665     -1.577187      1.444698
  C      -4.157106     -1.696223      1.128268
  C      -5.119430     -1.105250      1.965021
  C      -6.479259     -1.285815      1.742927
  C      -6.912814     -2.053636      0.660237
  C      -5.972785     -2.631136     -0.196088
  C      -4.609265     -2.451643      0.037866
  C      -8.216967     -6.609237      5.222187
  N      -7.351573     -5.520515      5.655853
  C      -6.604520     -4.739379      4.674742
  C      -7.478119     -4.318761      3.475713
  C      -8.728331     -3.549208      3.808794
  C      -9.962199     -3.900213      3.240142
  C     -11.123760     -3.172378      3.516130
  C     -11.069346     -2.071503      4.369285
  C      -9.843856     -1.704979      4.940753
  C      -8.688906     -2.436943      4.663057
  C      -3.410188     -6.011448      8.302847
  N      -2.887218     -4.686693      7.979653
  C      -1.836407     -4.677724      6.956201
  C      -0.497547     -5.183630      7.535566
  C       0.112088     -4.187524      8.486773
  C       0.166242     -4.430339      9.863802
  C       0.724597     -3.494464     10.738035
  C       1.234053     -2.292840     10.245837
  C       1.188494     -2.038189      8.871736
  C       0.632997     -2.977404      8.003745
  H       0.043292     -3.705710      2.807443
  H       1.028732     -2.271597      3.223693
  H       0.209805     -2.345940      1.638584
  H      -1.022105     -2.037981      4.309476
  H      -3.039711     -1.744174      3.541982
  H      -2.095957     -2.029663      0.636400
  H      -2.390685     -0.519258      1.506294
  H      -4.797643     -0.498404      2.817313
  H      -7.208226     -0.835642      2.422024
  H      -7.976501     -2.202425      0.490277
  H      -6.296850     -3.227653     -1.051729
  H      -3.884156     -2.916903     -0.633154
  H      -8.728057     -7.018945      6.104604
  H      -9.000029     -6.221012      4.557874
  H      -7.716722     -7.449578      4.701682
  H      -6.722625     -5.826854      6.393346
  H      -6.301389     -3.823148      5.202431
  H      -6.826067     -3.691907      2.840549
  H      -7.744772     -5.196892      2.865808
  H     -10.011377     -4.764035      2.575386
  H     -12.073262     -3.471298      3.070961
  H     -11.974589     -1.504169      4.592988
  H      -9.789393     -0.846904      5.612735
  H      -7.739799     -2.142540      5.123672
  H      -2.676153     -6.596735      8.870695
  H      -3.705594     -6.596320      7.404505
  H      -4.296801     -5.891182      8.949453
  H      -3.643269     -4.115708      7.593432
  H      -1.680595     -3.611034      6.724824
  H       0.200276     -5.360877      6.705393
  H      -0.643008     -6.144968      8.045383
  H      -0.237904     -5.366092     10.255506
  H       0.757026     -3.703233     11.810083
  H       1.668842     -1.559879     10.927453
  H       1.589983     -1.104872      8.476296
  H       0.607741     -2.772614      6.929121
  N      -4.050009     -2.873934      5.605662
  H      -3.348664     -2.281734      6.062728
  H      -4.807807     -2.252395      5.311653
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.164731798401
  N      -2.715125     -3.661337      2.854483
  C      -2.319715     -4.529364      1.743162
  C      -1.961774     -5.908647      2.285105
  N      -2.982433     -6.341142      3.272499
  C      -4.229465     -6.819591      2.628018
  C      -5.406124     -6.649008      3.579977
  N      -5.332853     -5.331751      4.206043
  Mo     -3.529872     -4.513256      4.439127
  N      -2.224493     -5.333884      5.689983
  C      -1.583894     -6.584126      5.296561
  C      -2.457713     -7.302649      4.273381
  H      -1.441784     -7.266013      6.153439
  H      -0.571967     -6.412577      4.871388
  H      -3.330338     -7.732081      4.786384
  H      -1.907362     -8.125816      3.779657
  H      -6.331033     -6.773050      2.991948
  H      -5.410787     -7.461122      4.333198
  H      -4.395910     -6.193186      1.741048
  H      -4.119391     -7.869414      2.297145
  H      -1.449344     -4.135671      1.196609
  H      -3.136051     -4.613282      0.999541
  H      -1.002659     -5.849896      2.818949
  H      -1.861927     -6.652237      1.472651
  C       0.099647     -2.612203      2.695742
  N      -1.025025     -1.886962      3.271665
  C      -2.373575     -2.229183      2.797371
  C      -2.689366     -1.583787      1.430591
  C      -4.162749     -1.695725      1.113738
  C      -5.112775     -1.068490      1.939575
  C      -6.479543     -1.227345      1.717153
  C      -6.928326     -2.002134      0.646449
  C      -5.996412     -2.607362     -0.199049
  C      -4.626310     -2.448270      0.035191
  C      -8.207113     -6.626834      5.236049
  N      -7.347130     -5.530726      5.666665
  C      -6.602212     -4.751276      4.679781
  C      -7.481212     -4.338316      3.484536
  C      -8.727216     -3.556335      3.816380
  C      -9.969181     -3.923736      3.278711
  C     -11.123249     -3.183642      3.551659
  C     -11.053313     -2.055137      4.374602
  C      -9.821104     -1.672614      4.913737
  C      -8.673252     -2.415732      4.637262
  C      -3.404595     -6.034803      8.294684
  N      -2.885851     -4.708240      7.983514
  C      -1.837936     -4.676236      6.955813
  C      -0.486432     -5.167429      7.525730
  C       0.105741     -4.176178      8.491491
  C       0.152343     -4.434692      9.867141
  C       0.697866     -3.504163     10.755060
  C       1.200892     -2.291533     10.279785
  C       1.161288     -2.020160      8.907466
  C       0.621288     -2.955673      8.023596
  H       0.033069     -3.712411      2.788333
  H       1.021265     -2.298123      3.202907
  H       0.206693     -2.361813      1.633543
  H      -1.022448     -2.030972      4.287091
  H      -3.039456     -1.753690      3.530219
  H      -2.100292     -2.039778      0.622000
  H      -2.386670     -0.526057      1.494541
  H      -4.775568     -0.451918      2.782383
  H      -7.201106     -0.750972      2.387642
  H      -8.000753     -2.142541      0.479147
  H      -6.334916     -3.215563     -1.046200
  H      -3.903031     -2.927284     -0.629063
  H      -8.704859     -7.049798      6.123238
  H      -9.001866     -6.239653      4.581031
  H      -7.706673     -7.459255      4.704177
  H      -6.708680     -5.830288      6.402885
  H      -6.297945     -3.836787      5.205290
  H      -6.829280     -3.727875      2.838268
  H      -7.757068     -5.216695      2.892490
  H     -10.030396     -4.807822      2.636698
  H     -12.078629     -3.493659      3.126572
  H     -11.952553     -1.476902      4.595292
  H      -9.754985     -0.791914      5.558879
  H      -7.719698     -2.106149      5.066988
  H      -2.659611     -6.623027      8.856820
  H      -3.704159     -6.611510      7.404781
  H      -4.288131     -5.920509      8.934793
  H      -3.652907     -4.137556      7.605232
  H      -1.700629     -3.603636      6.732254
  H       0.213602     -5.319450      6.688159
  H      -0.610729     -6.140329      8.024827
  H      -0.242716     -5.379919     10.244626
  H       0.729934     -3.727621     11.821968
  H       1.627921     -1.563123     10.971700
  H       1.560935     -1.078962      8.523268
  H       0.604633     -2.738048      6.948000
  N      -4.040200     -2.879458      5.606585
  H      -3.340985     -2.303408      6.076170
  H      -4.800316     -2.254400      5.329514
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.165177264057
  N      -2.714546     -3.653131      2.868593
  C      -2.316815     -4.514464      1.752346
  C      -1.956899     -5.895080      2.289626
  N      -2.978183     -6.335005      3.273166
  C      -4.223140     -6.809845      2.622651
  C      -5.402144     -6.647739      3.573576
  N      -5.330403     -5.334668      4.210448
  Mo     -3.529384     -4.514774      4.450980
  N      -2.231680     -5.347662      5.701896
  C      -1.586125     -6.591265      5.300340
  C      -2.454224     -7.302518      4.268680
  H      -1.443884     -7.280130      6.150932
  H      -0.573852     -6.413750      4.880838
  H      -3.327266     -7.739049      4.773719
  H      -1.899428     -8.119635      3.770957
  H      -6.326208     -6.767704      2.981992
  H      -5.407770     -7.466329      4.320886
  H      -4.387645     -6.175645      1.740422
  H      -4.111497     -7.857045      2.283313
  H      -1.444989     -4.116848      1.209254
  H      -3.131479     -4.595825      1.006133
  H      -0.998118     -5.836684      2.824620
  H      -1.854375     -6.634662      1.474204
  C       0.082834     -2.590058      2.712251
  N      -1.046204     -1.854742      3.269387
  C      -2.392054     -2.218650      2.804371
  C      -2.717434     -1.583997      1.436620
  C      -4.190569     -1.704600      1.123148
  C      -5.141414     -1.076661      1.945432
  C      -6.508563     -1.239980      1.721856
  C      -6.957205     -2.020554      0.653558
  C      -6.024850     -2.628574     -0.187895
  C      -4.656375     -2.472850      0.047260
  C      -8.211983     -6.627077      5.232880
  N      -7.357581     -5.526876      5.660342
  C      -6.603840     -4.752375      4.674038
  C      -7.474523     -4.344606      3.472758
  C      -8.712262     -3.554911      3.802654
  C      -9.958324     -3.932437      3.289746
  C     -11.105987     -3.178088      3.547120
  C     -11.025032     -2.025404      4.329905
  C      -9.787433     -1.634820      4.850020
  C      -8.645904     -2.392177      4.588997
  C      -3.392695     -6.054199      8.317598
  N      -2.875028     -4.725190      8.004327
  C      -1.837043     -4.689603      6.967117
  C      -0.481779     -5.177680      7.526734
  C       0.115514     -4.185418      8.489013
  C       0.164261     -4.440855      9.865522
  C       0.713636     -3.509967     10.751302
  C       1.223811     -2.301569     10.270072
  C       1.178985     -2.032349      8.898862
  C       0.630167     -2.966753      8.019982
  H       0.028047     -3.687855      2.850156
  H       1.005376     -2.247597      3.200543
  H       0.179433     -2.378463      1.637104
  H      -1.040055     -1.977417      4.285624
  H      -3.060176     -1.749657      3.538427
  H      -2.127707     -2.040240      0.628184
  H      -2.419218     -0.524840      1.495482
  H      -4.805455     -0.463449      2.785301
  H      -7.231330     -0.768079      2.389698
  H      -8.027792     -2.159259      0.487529
  H      -6.361681     -3.234970     -1.031600
  H      -3.931068     -2.953774     -0.615990
  H      -8.725833     -7.030788      6.117112
  H      -8.996357     -6.252306      4.557535
  H      -7.699829     -7.467563      4.726815
  H      -6.723188     -5.824259      6.404505
  H      -6.303219     -3.835379      5.198912
  H      -6.821952     -3.737828      2.826794
  H      -7.752384     -5.228652      2.879276
  H     -10.029051     -4.832084      2.669303
  H     -12.067201     -3.492529      3.130767
  H     -11.920133     -1.433836      4.533030
  H      -9.712783     -0.735125      5.463878
  H      -7.686163     -2.076233      5.001878
  H      -2.644754     -6.643518      8.874642
  H      -3.698993     -6.631511      7.422985
  H      -4.270486     -5.940395      8.963950
  H      -3.645317     -4.151285      7.638038
  H      -1.701962     -3.616793      6.744763
  H       0.212833     -5.330020      6.685299
  H      -0.602714     -6.150161      8.027220
  H      -0.238167     -5.382661     10.249021
  H       0.740559     -3.729232     11.823729
  H       1.654217     -1.572845     10.960440
  H       1.578445     -1.092631      8.513491
  H       0.601996     -2.748130      6.950773
  N      -4.031144     -2.885560      5.621759
  H      -3.333782     -2.318696      6.105856
  H      -4.792106     -2.254793      5.358646
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.165403768481
  N      -2.718916     -3.648791      2.885831
  C      -2.316508     -4.504472      1.766590
  C      -1.951074     -5.884968      2.301601
  N      -2.974757     -6.331963      3.278950
  C      -4.215979     -6.803956      2.620234
  C      -5.398338     -6.653405      3.569523
  N      -5.332057     -5.343663      4.216271
  Mo     -3.534653     -4.519452      4.465997
  N      -2.246788     -5.363007      5.720841
  C      -1.595129     -6.600570      5.312389
  C      -2.454522     -7.305686      4.270264
  H      -1.453688     -7.296795      6.158242
  H      -0.581859     -6.416506      4.898906
  H      -3.329094     -7.749149      4.765684
  H      -1.893830     -8.117135      3.770342
  H      -6.321349     -6.773325      2.974941
  H      -5.402174     -7.477626      4.311613
  H      -4.379246     -6.160030      1.744661
  H      -4.101014     -7.847286      2.269925
  H      -1.444761     -4.102989      1.224942
  H      -3.129641     -4.586706      1.018296
  H      -0.994541     -5.822516      2.840791
  H      -1.840769     -6.622422      1.484708
  C       0.060353     -2.560731      2.745069
  N      -1.078485     -1.822825      3.280887
  C      -2.420051     -2.210789      2.815920
  C      -2.746696     -1.587071      1.443135
  C      -4.216219     -1.710539      1.120805
  C      -5.173802     -1.078097      1.929119
  C      -6.535596     -1.224382      1.688663
  C      -6.976434     -2.014943      0.618609
  C      -6.037638     -2.633393     -0.208115
  C      -4.670717     -2.476109      0.043505
  C      -8.209429     -6.642511      5.235040
  N      -7.366569     -5.530063      5.658747
  C      -6.609400     -4.759513      4.668847
  C      -7.477030     -4.359486      3.460451
  C      -8.705263     -3.555829      3.784855
  C      -9.960856     -3.937269      3.297521
  C     -11.099080     -3.168276      3.548781
  C     -10.999109     -1.996656      4.297940
  C      -9.752030     -1.602915      4.793025
  C      -8.619943     -2.374580      4.537682
  C      -3.372741     -6.062900      8.348831
  N      -2.861265     -4.732902      8.025865
  C      -1.838456     -4.701393      6.978486
  C      -0.478889     -5.187644      7.525197
  C       0.123151     -4.195321      8.486632
  C       0.178851     -4.449410      9.863038
  C       0.739170     -3.520758     10.743646
  C       1.251076     -2.315207     10.259803
  C       1.198469     -2.047039      8.889186
  C       0.640354     -2.979710      8.013704
  H       0.019431     -3.654500      2.927794
  H       0.982037     -2.185659      3.218182
  H       0.149974     -2.387335      1.657992
  H      -1.074282     -1.932911      4.297821
  H      -3.098126     -1.747756      3.545288
  H      -2.149042     -2.043741      0.640421
  H      -2.452281     -0.527700      1.498431
  H      -4.842573     -0.460752      2.769756
  H      -7.262542     -0.739316      2.345459
  H      -8.042987     -2.144498      0.442000
  H      -6.367718     -3.241645     -1.051973
  H      -3.936249     -2.956117     -0.609863
  H      -8.730458     -7.036071      6.118006
  H      -8.986525     -6.283342      4.548309
  H      -7.685242     -7.487777      4.746543
  H      -6.733556     -5.822234      6.405653
  H      -6.312349     -3.836680      5.189267
  H      -6.822711     -3.763144      2.808436
  H      -7.764103     -5.250375      2.877443
  H     -10.045884     -4.850983      2.703487
  H     -12.066985     -3.486129      3.154926
  H     -11.886123     -1.393353      4.496135
  H      -9.662680     -0.688523      5.381230
  H      -7.650841     -2.056534      4.930761
  H      -2.620123     -6.647602      8.897066
  H      -3.684000     -6.645815      7.453840
  H      -4.244006     -5.952572      9.009687
  H      -3.635539     -4.157012      7.672738
  H      -1.704796     -3.631958      6.752425
  H       0.210296     -5.336787      6.677948
  H      -0.596021     -6.163336      8.024039
  H      -0.223446     -5.389188     10.247904
  H       0.779673     -3.741260     11.809197
  H       1.693581     -1.590002     10.944240
  H       1.603143     -1.110473      8.498820
  H       0.613297     -2.763647      6.939036
  N      -4.032751     -2.893641      5.637629
  H      -3.337676     -2.339580      6.145068
  H      -4.800875     -2.262262      5.397876
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.165631099431
  N      -2.716284     -3.649711      2.881072
  C      -2.320434     -4.505085      1.759621
  C      -1.949025     -5.884631      2.292521
  N      -2.965436     -6.330735      3.277291
  C      -4.209806     -6.806249      2.627036
  C      -5.386145     -6.659199      3.585005
  N      -5.321256     -5.349180      4.231613
  Mo     -3.524430     -4.521268      4.466511
  N      -2.232901     -5.361228      5.720243
  C      -1.577650     -6.595643      5.307720
  C      -2.438258     -7.302751      4.266887
  H      -1.432333     -7.294115      6.151927
  H      -0.566231     -6.406818      4.891109
  H      -3.309790     -7.749635      4.765380
  H      -1.876119     -8.112126      3.764921
  H      -6.313143     -6.784439      2.998436
  H      -5.380684     -7.482594      4.327765
  H      -4.381034     -6.161498      1.753592
  H      -4.094406     -7.848580      2.274842
  H      -1.452516     -4.104497      1.211208
  H      -3.138095     -4.588038      1.016787
  H      -0.988634     -5.820316      2.824355
  H      -1.843826     -6.623386      1.475814
  C       0.044463     -2.562626      2.713682
  N      -1.090068     -1.803045      3.241700
  C      -2.436209     -2.208974      2.797583
  C      -2.777581     -1.595894      1.421102
  C      -4.247760     -1.718353      1.104442
  C      -5.201218     -1.069223      1.904473
  C      -6.564477     -1.207363      1.658270
  C      -7.008124     -2.001894      0.595298
  C      -6.074359     -2.643237     -0.221768
  C      -4.707995     -2.499460      0.033256
  C      -8.188271     -6.645461      5.236421
  N      -7.359311     -5.523562      5.661427
  C      -6.598252     -4.758466      4.673057
  C      -7.460877     -4.356733      3.461267
  C      -8.685925     -3.543412      3.783982
  C      -9.952373     -3.933871      3.325489
  C     -11.085642     -3.157305      3.578949
  C     -10.970076     -1.969012      4.301179
  C      -9.713446     -1.567241      4.766977
  C      -8.586069     -2.345777      4.508533
  C      -3.359851     -6.090373      8.344430
  N      -2.856031     -4.754331      8.030926
  C      -1.831736     -4.704991      6.984199
  C      -0.467746     -5.182567      7.526457
  C       0.121250     -4.198176      8.504906
  C       0.154568     -4.463624      9.880578
  C       0.698929     -3.540247     10.777613
  C       1.217401     -2.328510     10.311548
  C       1.184453     -2.047973      8.942608
  C       0.642041     -2.975917      8.051195
  H      -0.002189     -3.648249      2.925330
  H       0.971975     -2.182839      3.166879
  H       0.128656     -2.419401      1.624724
  H      -1.081448     -1.889774      4.262724
  H      -3.111324     -1.747053      3.531165
  H      -2.181139     -2.057155      0.618983
  H      -2.482265     -0.537086      1.469471
  H      -4.865449     -0.451247      2.738735
  H      -7.289248     -0.708992      2.304718
  H      -8.075290     -2.122521      0.417165
  H      -6.407764     -3.253725     -1.059466
  H      -3.975185     -2.994604     -0.615054
  H      -8.713411     -7.040343      6.117068
  H      -8.960355     -6.293386      4.541480
  H      -7.655284     -7.490264      4.755760
  H      -6.727249     -5.809961      6.407942
  H      -6.301762     -3.836421      5.193057
  H      -6.800709     -3.765776      2.809024
  H      -7.755037     -5.246249      2.883940
  H     -10.048587     -4.861238      2.757962
  H     -12.059319     -3.483445      3.213671
  H     -11.851826     -1.359459      4.502849
  H      -9.612443     -0.640033      5.334944
  H      -7.609181     -2.019830      4.877194
  H      -2.598098     -6.677585      8.876647
  H      -3.676171     -6.665747      7.448607
  H      -4.226789     -5.995568      9.017072
  H      -3.632858     -4.186553      7.683627
  H      -1.707376     -3.631055      6.768483
  H       0.222479     -5.310880      6.678683
  H      -0.574022     -6.166551      8.009754
  H      -0.254738     -5.407283     10.251913
  H       0.718404     -3.768503     11.845295
  H       1.645930     -1.606637     11.010080
  H       1.588315     -1.104500      8.568712
  H       0.623950     -2.748036      6.982511
  N      -4.018032     -2.898838      5.649862
  H      -3.321487     -2.355447      6.165745
  H      -4.770965     -2.251320      5.406738
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.165699694727
  N      -2.713171     -3.649404      2.894212
  C      -2.314571     -4.500957      1.772505
  C      -1.947597     -5.881310      2.302909
  N      -2.969969     -6.324147      3.282008
  C      -4.212641     -6.793742      2.624721
  C      -5.389952     -6.651934      3.581221
  N      -5.328489     -5.346361      4.235763
  Mo     -3.532589     -4.519960      4.474986
  N      -2.247696     -5.364325      5.728925
  C      -1.590760     -6.597598      5.311955
  C      -2.449710     -7.301772      4.268309
  H      -1.445658     -7.300532      6.152916
  H      -0.579131     -6.405970      4.894684
  H      -3.323180     -7.748416      4.764115
  H      -1.886813     -8.110802      3.765839
  H      -6.315446     -6.776635      2.995226
  H      -5.383597     -7.477420      4.319607
  H      -4.382424     -6.140576      1.757886
  H      -4.097581     -7.832209      2.262710
  H      -1.442935     -4.103346      1.229009
  H      -3.128262     -4.578844      1.025738
  H      -0.989976     -5.817258      2.838934
  H      -1.838668     -6.619694      1.486534
  C       0.038236     -2.533380      2.756119
  N      -1.106786     -1.796989      3.273522
  C      -2.443465     -2.210434      2.811294
  C      -2.766611     -1.606444      1.427076
  C      -4.231001     -1.728805      1.087787
  C      -5.191384     -1.062066      1.867872
  C      -6.554088     -1.190583      1.587052
  C      -6.980552     -1.974269      0.516713
  C      -6.036376     -2.627555     -0.277630
  C      -4.676774     -2.508222      0.007627
  C      -8.185158     -6.645030      5.265488
  N      -7.361526     -5.511969      5.673299
  C      -6.606172     -4.755977      4.670248
  C      -7.479707     -4.370652      3.456375
  C      -8.704099     -3.554218      3.787055
  C      -9.976638     -3.956804      3.356999
  C     -11.108739     -3.180996      3.621055
  C     -10.985500     -1.981112      4.326786
  C      -9.723911     -1.568810      4.764572
  C      -8.597592     -2.346229      4.494298
  C      -3.343146     -6.083071      8.367542
  N      -2.848595     -4.750696      8.039538
  C      -1.835878     -4.706979      6.982392
  C      -0.462208     -5.185187      7.505572
  C       0.133102     -4.211213      8.485521
  C       0.171518     -4.485909      9.856271
  C       0.714393     -3.566239     10.757522
  C       1.228732     -2.350719     10.298000
  C       1.193530     -2.062325      8.930396
  C       0.651089     -2.986293      8.036259
  H       0.003655     -3.619080      2.971276
  H       0.956096     -2.131191      3.217741
  H       0.125330     -2.390520      1.667377
  H      -1.110012     -1.901417      4.291769
  H      -3.132609     -1.746238      3.529827
  H      -2.154466     -2.069417      0.638111
  H      -2.474086     -0.546754      1.476010
  H      -4.863468     -0.447604      2.707977
  H      -7.287080     -0.680543      2.211798
  H      -8.047966     -2.086152      0.315023
  H      -6.359266     -3.234586     -1.120753
  H      -3.936726     -3.016331     -0.623689
  H      -8.696023     -7.038638      6.156378
  H      -8.967767     -6.304911      4.573332
  H      -7.650961     -7.488177      4.788478
  H      -6.718093     -5.788889      6.417899
  H      -6.313589     -3.826061      5.176856
  H      -6.821866     -3.790923      2.785943
  H      -7.786341     -5.267103      2.899528
  H     -10.078692     -4.891895      2.799109
  H     -12.088556     -3.514369      3.268604
  H     -11.865995     -1.369229      4.532158
  H      -9.617969     -0.631239      5.311898
  H      -7.619960     -2.007898      4.829883
  H      -2.574797     -6.665136      8.898670
  H      -3.660964     -6.670693      7.485197
  H      -4.203821     -5.982934      9.042355
  H      -3.631648     -4.180348      7.696568
  H      -1.718426     -3.633940      6.760348
  H       0.217650     -5.299246      6.646893
  H      -0.555406     -6.175231      7.978834
  H      -0.238805     -5.430898     10.223394
  H       0.728231     -3.798426     11.828731
  H       1.652798     -1.630411     11.002239
  H       1.589726     -1.114454      8.562382
  H       0.625897     -2.751614      6.970437
  N      -4.028187     -2.896473      5.661488
  H      -3.336030     -2.352613      6.182271
  H      -4.799712     -2.258925      5.449759
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.166247803675
  N      -2.705271     -3.621833      2.909948
  C      -2.319328     -4.468445      1.778410
  C      -1.955755     -5.856320      2.292080
  N      -2.972374     -6.303694      3.276179
  C      -4.225001     -6.764983      2.629542
  C      -5.394124     -6.619672      3.597060
  N      -5.320762     -5.313856      4.251442
  Mo     -3.516747     -4.504499      4.487964
  N      -2.224208     -5.367745      5.723515
  C      -1.573362     -6.598874      5.289175
  C      -2.444903     -7.291756      4.248484
  H      -1.422260     -7.308861      6.122566
  H      -0.565612     -6.405415      4.864465
  H      -3.314253     -7.740010      4.749748
  H      -1.890150     -8.097729      3.732637
  H      -6.324574     -6.737781      3.017049
  H      -5.387756     -7.446287      4.334511
  H      -4.400052     -6.108740      1.766065
  H      -4.118174     -7.802911      2.263365
  H      -1.452562     -4.069473      1.228242
  H      -3.141401     -4.538587      1.040108
  H      -0.993457     -5.802632      2.820738
  H      -1.858011     -6.587374      1.467879
  C       0.010657     -2.364584      2.754288
  N      -1.174362     -1.685897      3.269982
  C      -2.488703     -2.171774      2.809754
  C      -2.836148     -1.601611      1.416559
  C      -4.290720     -1.804636      1.073169
  C      -5.290037     -1.179184      1.837288
  C      -6.641650     -1.375711      1.549607
  C      -7.021340     -2.202960      0.491540
  C      -6.039622     -2.824251     -0.283442
  C      -4.688226     -2.623054      0.006252
  C      -8.167438     -6.566666      5.334264
  N      -7.351271     -5.411710      5.694932
  C      -6.592277     -4.697707      4.666375
  C      -7.462645     -4.341380      3.442539
  C      -8.675122     -3.498841      3.749960
  C      -9.957016     -3.902125      3.346918
  C     -11.078848     -3.108264      3.600968
  C     -10.935852     -1.888980      4.268070
  C      -9.664290     -1.473606      4.674839
  C      -8.548298     -2.269484      4.415519
  C      -3.290342     -6.172576      8.347893
  N      -2.819299     -4.823362      8.053198
  C      -1.812706     -4.735733      6.992269
  C      -0.430742     -5.208467      7.497062
  C       0.151782     -4.254792      8.505243
  C       0.172269     -4.556369      9.871638
  C       0.695342     -3.651023     10.798163
  C       1.206961     -2.423555     10.370396
  C       1.193005     -2.109782      9.007799
  C       0.670694     -3.019189      8.086960
  H       0.035967     -3.450143      2.969830
  H       0.903531     -1.913282      3.212003
  H       0.091309     -2.221977      1.667295
  H      -1.173604     -1.778233      4.289487
  H      -3.199368     -1.727487      3.520571
  H      -2.198235     -2.042885      0.635810
  H      -2.598949     -0.527759      1.452390
  H      -5.000016     -0.530900      2.667624
  H      -7.403698     -0.886675      2.158385
  H      -8.080031     -2.367582      0.280756
  H      -6.325996     -3.466405     -1.117991
  H      -3.921361     -3.104821     -0.607397
  H      -8.679796     -6.923120      6.240358
  H      -8.948293     -6.262065      4.624441
  H      -7.627051     -7.428454      4.897250
  H      -6.713699     -5.648324      6.455508
  H      -6.292229     -3.753335      5.142418
  H      -6.800819     -3.793401      2.751976
  H      -7.782216     -5.251640      2.917574
  H     -10.074426     -4.854577      2.824172
  H     -12.065149     -3.444692      3.277726
  H     -11.808179     -1.264926      4.469697
  H      -9.542237     -0.521078      5.195061
  H      -7.560586     -1.929806      4.732004
  H      -2.503369     -6.759129      8.845965
  H      -3.617776     -6.736151      7.452830
  H      -4.139876     -6.108833      9.042381
  H      -3.612702     -4.258869      7.731725
  H      -1.708817     -3.655244      6.799213
  H       0.248507     -5.284675      6.635161
  H      -0.508488     -6.213406      7.937354
  H      -0.236691     -5.510301     10.212909
  H       0.698049     -3.904063     11.860991
  H       1.615833     -1.714982     11.093384
  H       1.591771     -1.153620      8.663264
  H       0.666129     -2.766853      7.022085
  N      -3.999018     -2.895484      5.700490
  H      -3.298635     -2.350514      6.211443
  H      -4.779466     -2.262447      5.508113
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.165812701965
  N      -2.716299     -3.612925      2.890480
  C      -2.331820     -4.471191      1.763752
  C      -1.980568     -5.862238      2.278847
  N      -2.994012     -6.305130      3.269619
  C      -4.257316     -6.764971      2.639406
  C      -5.414620     -6.606403      3.620530
  N      -5.327824     -5.291263      4.258192
  Mo     -3.515533     -4.492061      4.477406
  N      -2.207666     -5.360330      5.699686
  C      -1.568907     -6.597981      5.265937
  C      -2.457736     -7.291116      4.240597
  H      -1.412161     -7.300464      6.101969
  H      -0.565572     -6.413096      4.831759
  H      -3.322157     -7.732119      4.755034
  H      -1.915453     -8.101424      3.720001
  H      -6.353447     -6.726073      3.051404
  H      -5.402275     -7.426061      4.367514
  H      -4.438928     -6.118001      1.769629
  H      -4.158229     -7.808245      2.284324
  H      -1.461109     -4.076288      1.214522
  H      -3.153409     -4.540512      1.024508
  H      -1.015562     -5.818239      2.804194
  H      -1.893254     -6.593063      1.454234
  C       0.002106     -2.332004      2.765434
  N      -1.201216     -1.656850      3.260950
  C      -2.496122     -2.157537      2.769188
  C      -2.786537     -1.608389      1.353947
  C      -4.230942     -1.784370      0.950812
  C      -5.248836     -1.105044      1.636465
  C      -6.585336     -1.240880      1.272702
  C      -6.942177     -2.092928      0.216992
  C      -5.944096     -2.780212     -0.475800
  C      -4.600559     -2.612687     -0.114875
  C      -8.094244     -6.545093      5.500583
  N      -7.304032     -5.350489      5.776560
  C      -6.590258     -4.670553      4.697355
  C      -7.505047     -4.366045      3.499728
  C      -8.713517     -3.534697      3.828349
  C     -10.000269     -3.964839      3.481969
  C     -11.124860     -3.185526      3.762968
  C     -10.979655     -1.954437      4.400191
  C      -9.700206     -1.508559      4.748802
  C      -8.581684     -2.291226      4.465229
  C      -3.262144     -6.250582      8.299864
  N      -2.811987     -4.882899      8.045581
  C      -1.804283     -4.747604      6.988419
  C      -0.419428     -5.207894      7.492114
  C       0.137152     -4.267334      8.530456
  C       0.117234     -4.585582      9.896069
  C       0.606405     -3.690308     10.849801
  C       1.124810     -2.456877     10.451989
  C       1.154374     -2.127934      9.093852
  C       0.664543     -3.025968      8.144771
  H       0.034101     -3.422353      2.965012
  H       0.880133     -1.884397      3.240162
  H       0.104985     -2.180591      1.682300
  H      -1.221990     -1.732596      4.280375
  H      -3.226743     -1.700740      3.451370
  H      -2.132446     -2.076322      0.603796
  H      -2.528803     -0.538294      1.376012
  H      -4.984112     -0.435644      2.459858
  H      -7.359590     -0.698039      1.820058
  H      -7.989495     -2.208733     -0.061723
  H      -6.207938     -3.438544     -1.311640
  H      -3.824646     -3.134561     -0.670290
  H      -8.578887     -6.859472      6.435521
  H      -8.898999     -6.307267      4.791146
  H      -7.533914     -7.415066      5.102990
  H      -6.650656     -5.517763      6.540537
  H      -6.286102     -3.704879      5.129679
  H      -6.884119     -3.829749      2.772524
  H      -7.825000     -5.299215      3.008301
  H     -10.120988     -4.929217      2.982335
  H     -12.116678     -3.544386      3.488486
  H     -11.855684     -1.345267      4.627581
  H      -9.573869     -0.546967      5.253250
  H      -7.582239     -1.931665      4.749625
  H      -2.457696     -6.841833      8.765647
  H      -3.604594     -6.783474      7.384500
  H      -4.099367     -6.225089      9.010988
  H      -3.613655     -4.325602      7.740639
  H      -1.712352     -3.660578      6.824329
  H       0.269678     -5.251145      6.636986
  H      -0.486521     -6.223523      7.903690
  H      -0.296103     -5.545070     10.212343
  H       0.583775     -3.956985     11.903960
  H       1.509364     -1.757202     11.193413
  H       1.567524     -1.169445      8.771879
  H       0.700453     -2.764995      7.081332
  N      -3.984758     -2.889775      5.698049
  H      -3.276702     -2.332395      6.186258
  H      -4.776719     -2.269512      5.510141
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.166739279032
  N      -2.701776     -3.627019      2.901695
  C      -2.301202     -4.484061      1.781491
  C      -1.946911     -5.870532      2.304625
  N      -2.969655     -6.313705      3.284342
  C      -4.223135     -6.775589      2.638641
  C      -5.390158     -6.623833      3.608248
  N      -5.317585     -5.310485      4.250517
  Mo     -3.511189     -4.504063      4.484798
  N      -2.211949     -5.364153      5.719499
  C      -1.566973     -6.602060      5.294209
  C      -2.443905     -7.298815      4.261307
  H      -1.415868     -7.304015      6.132999
  H      -0.559985     -6.414903      4.867039
  H      -3.313149     -7.740125      4.768145
  H      -1.894424     -8.109333      3.747652
  H      -6.322514     -6.749941      3.032443
  H      -5.378378     -7.443165      4.353876
  H      -4.397915     -6.125013      1.770501
  H      -4.116811     -7.816476      2.279939
  H      -1.424552     -4.088494      1.242395
  H      -3.112547     -4.558207      1.032475
  H      -0.988355     -5.818523      2.840596
  H      -1.845466     -6.603844      1.483578
  C      -0.009406     -2.363719      2.695699
  N      -1.184681     -1.684021      3.235430
  C      -2.495293     -2.174006      2.779774
  C      -2.828771     -1.615944      1.377669
  C      -4.285761     -1.781939      1.020935
  C      -5.275416     -1.123120      1.767781
  C      -6.627179     -1.260733      1.453813
  C      -7.020905     -2.073364      0.385966
  C      -6.049264     -2.730550     -0.370604
  C      -4.695069     -2.577523     -0.056711
  C      -8.103072     -6.564502      5.432402
  N      -7.323670     -5.368067      5.730165
  C      -6.586935     -4.688552      4.664400
  C      -7.483484     -4.376229      3.449986
  C      -8.687963     -3.529062      3.765150
  C      -9.978377     -3.954016      3.422907
  C     -11.096692     -3.160061      3.689777
  C     -10.941079     -1.918575      4.308080
  C      -9.659063     -1.479158      4.652200
  C      -8.546963     -2.276073      4.381618
  C      -3.272951     -6.215954      8.329008
  N      -2.813152     -4.857376      8.057555
  C      -1.807503     -4.742367      6.997663
  C      -0.420039     -5.203867      7.497183
  C       0.143766     -4.260863      8.526578
  C       0.114658     -4.565430      9.893114
  C       0.610413     -3.666146     10.839669
  C       1.144329     -2.442112     10.432347
  C       1.182609     -2.126567      9.071062
  C       0.686964     -3.029524      8.129853
  H       0.012766     -3.455423      2.888869
  H       0.891280     -1.924436      3.145433
  H       0.055778     -2.205980      1.609197
  H      -1.173662     -1.780582      4.253399
  H      -3.207777     -1.720108      3.483163
  H      -2.197470     -2.076908      0.604007
  H      -2.569219     -0.546787      1.403235
  H      -4.977604     -0.485269      2.604464
  H      -7.380662     -0.742437      2.049825
  H      -8.079632     -2.189240      0.148111
  H      -6.344463     -3.359433     -1.214501
  H      -3.939210     -3.080420     -0.662084
  H      -8.601553     -6.888798      6.357249
  H      -8.895437     -6.324215      4.709688
  H      -7.533261     -7.428794      5.039088
  H      -6.680550     -5.540310      6.503739
  H      -6.289249     -3.724858      5.102683
  H      -6.843482     -3.850922      2.725548
  H      -7.813996     -5.305171      2.961997
  H     -10.106385     -4.924518      2.935999
  H     -12.091903     -3.514034      3.414332
  H     -11.811502     -1.295571      4.520730
  H      -9.525701     -0.508866      5.135245
  H      -7.549236     -1.918144      4.651181
  H      -2.471832     -6.809809      8.795578
  H      -3.621845     -6.758673      7.425884
  H      -4.105975     -6.173957      9.043617
  H      -3.611334     -4.292769      7.747687
  H      -1.715273     -3.658901      6.819565
  H       0.262840     -5.251072      6.635793
  H      -0.484264     -6.219107      7.913903
  H      -0.312332     -5.516788     10.217166
  H       0.576738     -3.921620     11.899504
  H       1.532227     -1.738310     11.170095
  H       1.604155     -1.174613      8.742015
  H       0.726638     -2.778944      7.064971
  N      -3.997070     -2.900977      5.701323
  H      -3.298306     -2.345897      6.203599
  H      -4.793909     -2.284454      5.522651
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.166852719375
  N      -2.693613     -3.604661      2.903357
  C      -2.292550     -4.456269      1.780064
  C      -1.936802     -5.842303      2.300615
  N      -2.962981     -6.287819      3.274784
  C      -4.214987     -6.738943      2.619760
  C      -5.383707     -6.593843      3.587695
  N      -5.311623     -5.287989      4.245010
  Mo     -3.504486     -4.485295      4.483810
  N      -2.207266     -5.352195      5.714891
  C      -1.568082     -6.592551      5.287210
  C      -2.444573     -7.280800      4.247688
  H      -1.423635     -7.298928      6.124075
  H      -0.558295     -6.408703      4.864062
  H      -3.317282     -7.720983      4.749927
  H      -1.896830     -8.091087      3.731303
  H      -6.315961     -6.715622      3.011749
  H      -5.370744     -7.419592      4.325412
  H      -4.384709     -6.078258      1.758431
  H      -4.110762     -7.776155      2.250380
  H      -1.415749     -4.059506      1.242986
  H      -3.103685     -4.528884      1.029837
  H      -0.979826     -5.790868      2.839279
  H      -1.832519     -6.573006      1.477350
  C      -0.032148     -2.274251      2.714859
  N      -1.231411     -1.621545      3.231308
  C      -2.525549     -2.150840      2.768290
  C      -2.859513     -1.625300      1.354740
  C      -4.301373     -1.856293      0.976265
  C      -5.330753     -1.228916      1.697119
  C      -6.670319     -1.436042      1.364658
  C      -7.008959     -2.279930      0.304792
  C      -5.996937     -2.904901     -0.425891
  C      -4.657337     -2.690658     -0.092709
  C      -8.100712     -6.561525      5.377491
  N      -7.324994     -5.373650      5.714707
  C      -6.578696     -4.670499      4.670552
  C      -7.473281     -4.313080      3.464844
  C      -8.670110     -3.466266      3.813267
  C      -9.967565     -3.877527      3.479387
  C     -11.077787     -3.082577      3.776550
  C     -10.906606     -1.853887      4.417597
  C      -9.617924     -1.429441      4.755074
  C      -8.514156     -2.226910      4.453411
  C      -3.283758     -6.214466      8.314759
  N      -2.814159     -4.858226      8.053791
  C      -1.806309     -4.741317      6.996824
  C      -0.418959     -5.209018      7.492626
  C       0.140801     -4.281544      8.536940
  C       0.082831     -4.593964      9.900166
  C       0.575072     -3.707544     10.860828
  C       1.133540     -2.488088     10.470624
  C       1.198649     -2.163921      9.112391
  C       0.707195     -3.054898      8.157344
  H       0.019902     -3.359499      2.932086
  H       0.852230     -1.797128      3.163333
  H       0.036783     -2.136835      1.625139
  H      -1.228335     -1.708399      4.250824
  H      -3.259219     -1.708511      3.457248
  H      -2.197395     -2.071830      0.598261
  H      -2.643026     -0.546470      1.369276
  H      -5.074701     -0.568947      2.529396
  H      -7.455910     -0.945070      1.940456
  H      -8.057672     -2.450416      0.054923
  H      -6.249870     -3.560279     -1.260277
  H      -3.868746     -3.174766     -0.676471
  H      -8.604461     -6.914034      6.289210
  H      -8.888232     -6.300214      4.656939
  H      -7.527990     -7.412952      4.962241
  H      -6.685228     -5.569344      6.485827
  H      -6.277053     -3.722324      5.136763
  H      -6.828424     -3.770471      2.754884
  H      -7.815663     -5.222047      2.950295
  H     -10.107243     -4.836571      2.973654
  H     -12.078609     -3.424853      3.504930
  H     -11.770263     -1.229157      4.652109
  H      -9.472850     -0.468951      5.253129
  H      -7.512897     -1.879053      4.711878
  H      -2.484234     -6.819928      8.767683
  H      -3.643233     -6.746167      7.411012
  H      -4.110871     -6.172600      9.036865
  H      -3.607442     -4.284692      7.746508
  H      -1.713199     -3.657312      6.824951
  H       0.264391     -5.241493      6.630288
  H      -0.481455     -6.231747      7.893389
  H      -0.363894     -5.541362     10.210804
  H       0.517612     -3.968961     11.920286
  H       1.517702     -1.793654     11.220508
  H       1.636334     -1.214676      8.797401
  H       0.764627     -2.797264      7.095978
  N      -3.988300     -2.889563      5.711514
  H      -3.291436     -2.343156      6.224201
  H      -4.785857     -2.270910      5.545713
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.167024593161
  N      -2.692041     -3.604024      2.893522
  C      -2.291545     -4.459947      1.772748
  C      -1.933993     -5.843867      2.297383
  N      -2.957155     -6.288011      3.275349
  C      -4.211833     -6.740247      2.625885
  C      -5.376558     -6.593353      3.598427
  N      -5.302523     -5.285110      4.250810
  Mo     -3.494224     -4.481295      4.480553
  N      -2.189304     -5.344386      5.707795
  C      -1.553942     -6.587868      5.282925
  C      -2.434808     -7.278470      4.248685
  H      -1.408836     -7.290729      6.122167
  H      -0.544801     -6.407491      4.857263
  H      -3.305545     -7.716570      4.755904
  H      -1.890143     -8.090352      3.731742
  H      -6.311665     -6.717496      3.027077
  H      -5.359036     -7.416711      4.338921
  H      -4.384579     -6.081449      1.763713
  H      -4.109127     -7.778457      2.258645
  H      -1.414927     -4.064412      1.234218
  H      -3.102897     -4.536092      1.023331
  H      -0.975902     -5.790576      2.833840
  H      -1.831066     -6.576489      1.475690
  C      -0.041657     -2.252160      2.668274
  N      -1.240922     -1.607772      3.197548
  C      -2.534419     -2.148562      2.746689
  C      -2.877934     -1.631503      1.332241
  C      -4.322884     -1.857522      0.961759
  C      -5.346389     -1.224368      1.685497
  C      -6.687864     -1.418440      1.355316
  C      -7.035721     -2.258213      0.293968
  C      -6.029952     -2.890100     -0.439298
  C      -4.687571     -2.685736     -0.108469
  C      -8.075771     -6.544248      5.438995
  N      -7.306029     -5.342465      5.738931
  C      -6.567899     -4.663175      4.673440
  C      -7.471776     -4.335522      3.467024
  C      -8.661971     -3.476495      3.805565
  C      -9.965087     -3.898831      3.511176
  C     -11.069778     -3.093808      3.801585
  C     -10.887162     -1.843461      4.395077
  C      -9.592222     -1.406608      4.690929
  C      -8.494128     -2.214447      4.396661
  C      -3.267286     -6.239588      8.294265
  N      -2.805718     -4.877327      8.050081
  C      -1.795817     -4.741818      6.996950
  C      -0.406503     -5.203944      7.492926
  C       0.137139     -4.290020      8.557753
  C       0.049189     -4.616355      9.916584
  C       0.523547     -3.741819     10.896711
  C       1.093706     -2.520221     10.531086
  C       1.188850     -2.182246      9.178146
  C       0.715281     -3.061543      8.203315
  H       0.022511     -3.336989      2.884988
  H       0.843650     -1.767708      3.104312
  H       0.013107     -2.115881      1.577969
  H      -1.226987     -1.691859      4.217092
  H      -3.265996     -1.705605      3.437579
  H      -2.222453     -2.083683      0.573667
  H      -2.658444     -0.553039      1.339052
  H      -5.084241     -0.566519      2.517877
  H      -7.468400     -0.921727      1.933715
  H      -8.085970     -2.417957      0.043817
  H      -6.289546     -3.541504     -1.275876
  H      -3.905007     -3.172119     -0.696684
  H      -8.574424     -6.873194      6.362214
  H      -8.867676     -6.308964      4.714099
  H      -7.499145     -7.403614      5.046230
  H      -6.663984     -5.510093      6.514469
  H      -6.266293     -3.703618      5.116137
  H      -6.833401     -3.813782      2.737410
  H      -7.820931     -5.256874      2.978777
  H     -10.113932     -4.875240      3.042685
  H     -12.075434     -3.445372      3.562662
  H     -11.746677     -1.211298      4.624670
  H      -9.437764     -0.428802      5.151613
  H      -7.487105     -1.857275      4.622923
  H      -2.460460     -6.847544      8.731186
  H      -3.632837     -6.759037      7.385211
  H      -4.088123     -6.213174      9.024194
  H      -3.601622     -4.305704      7.747331
  H      -1.709853     -3.655339      6.835860
  H       0.281681     -5.213831      6.634145
  H      -0.461162     -6.234270      7.874103
  H      -0.406805     -5.565360     10.207514
  H       0.443771     -4.014176     11.951276
  H       1.464048     -1.835076     11.295902
  H       1.636669     -1.231498      8.882271
  H       0.796195     -2.793628      7.145987
  N      -3.975429     -2.887313      5.710314
  H      -3.278068     -2.338752      6.220099
  H      -4.778284     -2.273754      5.551323
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.167133227323
  N      -2.686895     -3.594822      2.874669
  C      -2.280614     -4.456833      1.760144
  C      -1.924958     -5.837772      2.293263
  N      -2.950607     -6.277803      3.270525
  C      -4.206649     -6.727067      2.621282
  C      -5.369843     -6.577608      3.595084
  N      -5.293045     -5.268633      4.245670
  Mo     -3.482988     -4.464978      4.468690
  N      -2.171831     -5.323791      5.694081
  C      -1.546565     -6.575539      5.277504
  C      -2.431485     -7.266462      4.246943
  H      -1.408156     -7.273253      6.121625
  H      -0.535281     -6.405689      4.853063
  H      -3.303612     -7.697904      4.757312
  H      -1.891907     -8.082976      3.732134
  H      -6.306937     -6.701614      3.026557
  H      -5.350255     -7.400188      4.336736
  H      -4.377639     -6.068411      1.758736
  H      -4.106909     -7.766008      2.255009
  H      -1.400636     -4.063724      1.224942
  H      -3.087673     -4.537377      1.006700
  H      -0.968454     -5.782620      2.832280
  H      -1.819731     -6.573614      1.474626
  C      -0.054557     -2.207579      2.624989
  N      -1.260542     -1.577752      3.157023
  C      -2.546480     -2.138090      2.710692
  C      -2.890726     -1.640741      1.290085
  C      -4.332518     -1.879969      0.915079
  C      -5.364556     -1.251515      1.630442
  C      -6.702504     -1.452082      1.292275
  C      -7.039436     -2.297349      0.230623
  C      -6.025326     -2.925402     -0.494131
  C      -4.685826     -2.711815     -0.155412
  C      -8.029181     -6.541150      5.485943
  N      -7.276604     -5.323130      5.761762
  C      -6.555432     -4.650353      4.680719
  C      -7.477777     -4.337504      3.484388
  C      -8.658533     -3.471290      3.834626
  C      -9.969344     -3.901174      3.591818
  C     -11.065222     -3.090019      3.897977
  C     -10.865785     -1.825940      4.455082
  C      -9.562651     -1.380874      4.698552
  C      -8.473592     -2.195033      4.389171
  C      -3.272897     -6.246724      8.259655
  N      -2.808029     -4.881900      8.037123
  C      -1.790469     -4.733355      6.992721
  C      -0.403707     -5.198126      7.494042
  C       0.122506     -4.305139      8.584856
  C      -0.016196     -4.643991      9.936788
  C       0.440217     -3.788457     10.941530
  C       1.042848     -2.573190     10.608178
  C       1.188514     -2.222836      9.263167
  C       0.732769     -3.083476      8.263312
  H       0.027347     -3.290832      2.845608
  H       0.825899     -1.708370      3.052866
  H      -0.008200     -2.075715      1.533700
  H      -1.242228     -1.657466      4.176525
  H      -3.283987     -1.695045      3.395229
  H      -2.230397     -2.096801      0.538348
  H      -2.679397     -0.560506      1.284384
  H      -5.112377     -0.588836      2.462371
  H      -7.489291     -0.958144      1.864968
  H      -8.086811     -2.462171     -0.027510
  H      -6.275631     -3.580073     -1.331728
  H      -3.897925     -3.193704     -0.738946
  H      -8.516540     -6.863639      6.417277
  H      -8.830084     -6.330461      4.763259
  H      -7.441016     -7.396763      5.101938
  H      -6.628746     -5.467448      6.537118
  H      -6.254380     -3.684895      5.111233
  H      -6.851772     -3.825800      2.738329
  H      -7.836350     -5.264083      3.011913
  H     -10.131765     -4.888405      3.151346
  H     -12.077609     -3.447479      3.699774
  H     -11.718701     -1.189494      4.696995
  H      -9.394770     -0.392244      5.130674
  H      -7.459400     -1.832370      4.575265
  H      -2.463478     -6.864919      8.677323
  H      -3.649549     -6.747764      7.344031
  H      -4.086337     -6.231487      8.998110
  H      -3.600784     -4.305088      7.736030
  H      -1.705072     -3.645291      6.842856
  H       0.292441     -5.184846      6.641836
  H      -0.456489     -6.236976      7.851166
  H      -0.497388     -5.587922     10.201904
  H       0.321987     -4.070545     11.989358
  H       1.399619     -1.902944     11.392069
  H       1.662708     -1.277356      8.992411
  H       0.853044     -2.806474      7.211907
  N      -3.962565     -2.872368      5.698691
  H      -3.266441     -2.324305      6.210726
  H      -4.769879     -2.263223      5.545425
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.167233989683
  N      -2.680853     -3.581107      2.854456
  C      -2.265819     -4.445659      1.745073
  C      -1.912312     -5.824348      2.285048
  N      -2.942121     -6.262093      3.258915
  C      -4.198148     -6.706107      2.606231
  C      -5.361416     -6.558083      3.579801
  N      -5.283070     -5.251076      4.233803
  Mo     -3.471958     -4.446680      4.453202
  N      -2.155369     -5.301947      5.676718
  C      -1.542096     -6.562882      5.268203
  C      -2.429115     -7.251099      4.237481
  H      -1.414941     -7.257202      6.116507
  H      -0.526884     -6.405327      4.848571
  H      -3.304105     -7.676167      4.748346
  H      -1.894054     -8.071832      3.724611
  H      -6.299349     -6.679759      3.012090
  H      -5.340881     -7.383009      4.318901
  H      -4.365803     -6.043950      1.745812
  H      -4.100954     -7.744200      2.236805
  H      -1.381338     -4.053579      1.216443
  H      -3.066446     -4.529193      0.985086
  H      -0.958520     -5.767464      2.828471
  H      -1.802553     -6.562094      1.468525
  C      -0.067561     -2.153689      2.599947
  N      -1.284721     -1.542120      3.127161
  C      -2.559876     -2.123474      2.678181
  C      -2.902676     -1.643971      1.252186
  C      -4.338482     -1.905995      0.869549
  C      -5.384863     -1.297123      1.581065
  C      -6.717357     -1.517535      1.234285
  C      -7.034442     -2.363611      0.166999
  C      -6.005998     -2.972497     -0.553769
  C      -4.672037     -2.739437     -0.205985
  C      -7.975499     -6.541641      5.540895
  N      -7.240613     -5.306744      5.786758
  C      -6.542755     -4.640459      4.686300
  C      -7.490118     -4.345789      3.504047
  C      -8.656601     -3.466783      3.869156
  C      -9.976710     -3.904847      3.704803
  C     -11.057714     -3.081392      4.030596
  C     -10.833804     -1.796647      4.527911
  C      -9.521235     -1.342990      4.691923
  C      -8.447253     -2.169682      4.363898
  C      -3.296241     -6.250402      8.213374
  N      -2.820852     -4.885394      8.017381
  C      -1.790681     -4.726892      6.986505
  C      -0.408667     -5.197282      7.497353
  C       0.101729     -4.323293      8.610216
  C      -0.098565     -4.662728      9.954585
  C       0.343427     -3.824394     10.979741
  C       0.992717     -2.625392     10.675024
  C       1.199053     -2.274388      9.338440
  C       0.757632     -3.118368      8.317806
  H       0.033179     -3.234176      2.826428
  H       0.804007     -1.637142      3.025727
  H      -0.022707     -2.026475      1.507988
  H      -1.268115     -1.620153      4.146819
  H      -3.307004     -1.684543      3.354844
  H      -2.232341     -2.098068      0.508215
  H      -2.706330     -0.560910      1.237131
  H      -5.149110     -0.633542      2.417055
  H      -7.515198     -1.038903      1.804717
  H      -8.077328     -2.543757     -0.098913
  H      -6.240431     -3.627303     -1.395760
  H      -3.873560     -3.206687     -0.787310
  H      -8.447681     -6.855821      6.482823
  H      -8.787989     -6.358082      4.823659
  H      -7.377088     -7.393627      5.165258
  H      -6.583250     -5.426440      6.558332
  H      -6.243444     -3.668346      5.102491
  H      -6.879430     -3.849174      2.735617
  H      -7.863050     -5.278317      3.054893
  H     -10.158916     -4.908325      3.311427
  H     -12.078028     -3.445307      3.894249
  H     -11.675352     -1.150876      4.784484
  H      -9.334392     -0.338132      5.076107
  H      -7.425506     -1.801247      4.487390
  H      -2.488288     -6.883559      8.611122
  H      -3.683560     -6.728785      7.289963
  H      -4.103833     -6.244675      8.958503
  H      -3.606447     -4.299475      7.714931
  H      -1.703023     -3.637519      6.848025
  H       0.295707     -5.165591      6.652516
  H      -0.462293     -6.242882      7.834162
  H      -0.615824     -5.593642     10.197036
  H       0.177783     -4.106786     12.021128
  H       1.338614     -1.968673     11.475121
  H       1.709817     -1.341891      9.090108
  H       0.924454     -2.841163      7.272874
  N      -3.951564     -2.858010      5.686009
  H      -3.258634     -2.314536      6.206759
  H      -4.760994     -2.250529      5.538069
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.167343076726
  N      -2.672267     -3.561654      2.830288
  C      -2.242271     -4.426274      1.726903
  C      -1.896903     -5.804809      2.272801
  N      -2.936308     -6.239671      3.237722
  C      -4.190769     -6.674249      2.575972
  C      -5.357230     -6.529001      3.545926
  N      -5.277083     -5.226020      4.207325
  Mo     -3.464450     -4.423443      4.429873
  N      -2.147387     -5.278575      5.654358
  C      -1.549171     -6.550292      5.254571
  C      -2.435861     -7.231588      4.218814
  H      -1.439966     -7.242888      6.106441
  H      -0.527661     -6.408308      4.845008
  H      -3.316694     -7.648901      4.726065
  H      -1.905270     -8.057160      3.708972
  H      -6.294187     -6.644737      2.975298
  H      -5.340073     -7.359125      4.279327
  H      -4.350854     -6.005342      1.719398
  H      -4.096851     -7.710379      2.200192
  H      -1.349208     -4.035185      1.211784
  H      -3.031082     -4.509728      0.954625
  H      -0.948498     -5.749064      2.825493
  H      -1.779929     -6.543391      1.457845
  C      -0.072690     -2.103014      2.603032
  N      -1.303538     -1.506371      3.114098
  C      -2.565101     -2.103057      2.649383
  C      -2.896227     -1.634910      1.218207
  C      -4.321164     -1.927555      0.817095
  C      -5.390857     -1.358480      1.526844
  C      -6.713295     -1.609754      1.163020
  C      -6.996520     -2.447182      0.079436
  C      -5.944653     -3.016336     -0.639748
  C      -4.621070     -2.753360     -0.274222
  C      -7.893751     -6.554393      5.609373
  N      -7.189800     -5.294873      5.816163
  C      -6.533139     -4.630534      4.689587
  C      -7.520421     -4.361628      3.532777
  C      -8.669139     -3.470830      3.924325
  C      -9.994417     -3.920695      3.873556
  C     -11.055395     -3.085041      4.232393
  C     -10.806237     -1.776404      4.648804
  C      -9.488624     -1.311003      4.699348
  C      -8.434648     -2.150134      4.339586
  C      -3.361710     -6.240960      8.146120
  N      -2.858253     -4.881398      7.986177
  C      -1.805869     -4.722256      6.977660
  C      -0.435960     -5.208367      7.508213
  C       0.066826     -4.345373      8.632455
  C      -0.207679     -4.658096      9.970629
  C       0.230006     -3.829249     11.004937
  C       0.949284     -2.666319     10.716180
  C       1.229209     -2.342177      9.386579
  C       0.791514     -3.176978      8.356376
  H       0.039347     -3.181532      2.833814
  H       0.787333     -1.574713      3.038770
  H      -0.016236     -1.976879      1.511294
  H      -1.299361     -1.586620      4.133695
  H      -3.325558     -1.669950      3.314678
  H      -2.208065     -2.079704      0.484897
  H      -2.720470     -0.548300      1.200357
  H      -5.182720     -0.701860      2.375506
  H      -7.529302     -1.162091      1.732877
  H      -8.031258     -2.651068     -0.200604
  H      -6.152265     -3.663532     -1.494350
  H      -3.804522     -3.190767     -0.854010
  H      -8.340522     -6.861954      6.565746
  H      -8.724042     -6.410350      4.903598
  H      -7.277812     -7.396691      5.240438
  H      -6.515045     -5.382054      6.577171
  H      -6.238703     -3.649666      5.088172
  H      -6.936603     -3.881357      2.733447
  H      -7.909597     -5.302670      3.116313
  H     -10.197644     -4.943198      3.544930
  H     -12.080487     -3.458162      4.184922
  H     -11.632630     -1.121462      4.930177
  H      -9.282545     -0.287652      5.019193
  H      -7.408791     -1.774241      4.375560
  H      -2.566059     -6.900220      8.525899
  H      -3.758481     -6.687195      7.210352
  H      -4.168470     -6.238686      8.892319
  H      -3.627392     -4.276691      7.677546
  H      -1.706170     -3.632619      6.850182
  H       0.278791     -5.176292      6.672310
  H      -0.502956     -6.255724      7.837315
  H      -0.778877     -5.560153     10.200509
  H       0.006691     -4.090336     12.041173
  H       1.292469     -2.017483     11.523878
  H       1.794771     -1.438511      9.150756
  H       1.015355     -2.921277      7.316567
  N      -3.944709     -2.839768      5.666010
  H      -3.256327     -2.303561      6.199967
  H      -4.753867     -2.231390      5.520671
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.167443947789
  N      -2.661265     -3.544964      2.803226
  C      -2.226177     -4.409388      1.702508
  C      -1.884381     -5.787688      2.251432
  N      -2.926337     -6.218984      3.214744
  C      -4.181394     -6.649292      2.551593
  C      -5.347636     -6.504902      3.521914
  N      -5.265804     -5.202842      4.184775
  Mo     -3.451855     -4.402065      4.405939
  N      -2.136033     -5.257185      5.632714
  C      -1.543708     -6.532971      5.235492
  C      -2.429742     -7.211175      4.196879
  H      -1.444067     -7.226066      6.088135
  H      -0.518834     -6.397529      4.832175
  H      -3.312326     -7.626072      4.703064
  H      -1.900409     -8.038516      3.688431
  H      -6.284729     -6.618868      2.951333
  H      -5.331016     -7.337021      4.252717
  H      -4.339472     -5.976956      1.697320
  H      -4.090009     -7.684381      2.172456
  H      -1.329543     -4.019273      1.192611
  H      -3.010039     -4.492860      0.925069
  H      -0.937321     -5.732403      2.806409
  H      -1.766320     -6.527911      1.438114
  C      -0.069011     -2.081290      2.574819
  N      -1.300965     -1.483510      3.082096
  C      -2.560117     -2.086405      2.619594
  C      -2.894484     -1.626209      1.187031
  C      -4.313665     -1.944431      0.783989
  C      -5.395988     -1.408121      1.500050
  C      -6.712363     -1.685555      1.132126
  C      -6.976186     -2.516724      0.039367
  C      -5.911614     -3.053868     -0.685728
  C      -4.594672     -2.765075     -0.316590
  C      -7.811730     -6.550951      5.681542
  N      -7.135420     -5.270039      5.844227
  C      -6.517727     -4.616649      4.690048
  C      -7.540222     -4.376901      3.556814
  C      -8.673916     -3.475104      3.967386
  C      -9.997675     -3.930789      4.009668
  C     -11.040964     -3.083973      4.393072
  C     -10.775498     -1.758772      4.742344
  C      -9.459485     -1.288161      4.701479
  C      -8.423125     -2.138345      4.316768
  C      -3.420563     -6.249573      8.068279
  N      -2.900482     -4.891681      7.952018
  C      -1.823816     -4.720925      6.971204
  C      -0.466838     -5.217568      7.526178
  C       0.023437     -4.361586      8.661382
  C      -0.312096     -4.652110      9.990977
  C       0.115946     -3.829541     11.034129
  C       0.886699     -2.695254     10.763660
  C       1.227210     -2.393324      9.443180
  C       0.798639     -3.221943      8.403843
  H       0.043358     -3.158175      2.812071
  H       0.790528     -1.550370      3.008833
  H      -0.011422     -1.960448      1.482572
  H      -1.298159     -1.561102      4.102092
  H      -3.322423     -1.654725      3.283612
  H      -2.198130     -2.063075      0.456459
  H      -2.735078     -0.537147      1.165613
  H      -5.203558     -0.756245      2.355967
  H      -7.538295     -1.261054      1.705274
  H      -8.006066     -2.740767     -0.243414
  H      -6.104056     -3.696080     -1.547318
  H      -3.767814     -3.178803     -0.899718
  H      -8.235264     -6.844802      6.652784
  H      -8.656450     -6.446086      4.986262
  H      -7.181386     -7.387353      5.323771
  H      -6.443020     -5.324571      6.592394
  H      -6.227224     -3.625784      5.065865
  H      -6.980914     -3.915364      2.728572
  H      -7.942707     -5.327217      3.176628
  H     -10.214350     -4.966189      3.734844
  H     -12.065200     -3.461531      4.418142
  H     -11.588329     -1.095252      5.042489
  H      -9.241207     -0.252201      4.968141
  H      -7.398469     -1.760021      4.282536
  H      -2.636600     -6.928045      8.438319
  H      -3.810053     -6.665340      7.115686
  H      -4.236093     -6.259380      8.805029
  H      -3.656968     -4.273939      7.636944
  H      -1.718457     -3.630001      6.860326
  H       0.261694     -5.186623      6.702286
  H      -0.546093     -6.265649      7.850809
  H      -0.923383     -5.530867     10.206449
  H      -0.155234     -4.072819     12.063404
  H       1.222616     -2.051794     11.578803
  H       1.832681     -1.512224      9.221520
  H       1.069377     -2.983728      7.371441
  N      -3.929096     -2.819049      5.643355
  H      -3.242207     -2.286230      6.182533
  H      -4.737461     -2.209154      5.500053
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.167584311004
  N      -2.649814     -3.521243      2.770103
  C      -2.211612     -4.382016      1.669218
  C      -1.876159     -5.762969      2.215810
  N      -2.920467     -6.189957      3.177813
  C      -4.177486     -6.614318      2.514657
  C      -5.342367     -6.471982      3.487352
  N      -5.257910     -5.171104      4.152048
  Mo     -3.442170     -4.375571      4.373525
  N      -2.135021     -5.237192      5.605251
  C      -1.543059     -6.511922      5.202713
  C      -2.426751     -7.184817      4.158203
  H      -1.450139     -7.210881      6.051499
  H      -0.515658     -6.376665      4.805821
  H      -3.310373     -7.601330      4.661249
  H      -1.896103     -8.011138      3.649138
  H      -6.279524     -6.583467      2.916601
  H      -5.326729     -7.307067      4.214044
  H      -4.335159     -5.936460      1.664543
  H      -4.089498     -7.647342      2.129504
  H      -1.311885     -3.992629      1.164219
  H      -2.991353     -4.461783      0.887193
  H      -0.929505     -5.711713      2.772013
  H      -1.760170     -6.503595      1.402716
  C      -0.054607     -2.068557      2.569745
  N      -1.287763     -1.461480      3.063261
  C      -2.545452     -2.062507      2.594004
  C      -2.876253     -1.600282      1.160776
  C      -4.283193     -1.954762      0.743361
  C      -5.388191     -1.475049      1.464809
  C      -6.691369     -1.793653      1.080970
  C      -6.917873     -2.608262     -0.031452
  C      -5.830265     -3.088751     -0.762182
  C      -4.527712     -2.759746     -0.377730
  C      -7.689873     -6.534457      5.801802
  N      -7.054508     -5.225376      5.890587
  C      -6.502182     -4.596274      4.691523
  C      -7.579030     -4.407409      3.599131
  C      -8.693492     -3.492329      4.034352
  C     -10.008031     -3.951405      4.188599
  C     -11.028706     -3.091244      4.601412
  C     -10.749335     -1.749684      4.870209
  C      -9.442460     -1.276503      4.719801
  C      -8.428681     -2.140020      4.304649
  C      -3.512180     -6.261613      7.966382
  N      -2.970394     -4.908221      7.904685
  C      -1.861256     -4.727010      6.961992
  C      -0.525794     -5.242261      7.551823
  C      -0.041636     -4.384219      8.688580
  C      -0.438342     -4.632880     10.010041
  C      -0.012170     -3.808467     11.052482
  C       0.818121     -2.714873     10.790436
  C       1.219850     -2.454992      9.478248
  C       0.792569     -3.285132      8.439356
  H       0.046923     -3.144880      2.812786
  H       0.804111     -1.542440      3.012054
  H       0.015959     -1.951180      1.478024
  H      -1.295112     -1.536893      4.083771
  H      -3.310279     -1.632745      3.256221
  H      -2.162578     -2.017295      0.434975
  H      -2.741575     -0.507855      1.145259
  H      -5.225245     -0.836248      2.336491
  H      -7.535694     -1.408548      1.655030
  H      -7.937502     -2.863302     -0.325581
  H      -5.993741     -3.717960     -1.638878
  H      -3.681395     -3.131155     -0.962135
  H      -8.073902     -6.801793      6.797034
  H      -8.556872     -6.488807      5.128283
  H      -7.040811     -7.363235      5.459939
  H      -6.331303     -5.230635      6.611217
  H      -6.218231     -3.588951      5.025883
  H      -7.061033     -3.976917      2.727071
  H      -7.996416     -5.373099      3.280980
  H     -10.236017     -4.999159      3.977832
  H     -12.045995     -3.471452      4.713971
  H     -11.544726     -1.075751      5.193043
  H      -9.214281     -0.228332      4.922850
  H      -7.411033     -1.761947      4.186055
  H      -2.749606     -6.963093      8.337870
  H      -3.877897     -6.643107      6.990841
  H      -4.349100     -6.280968      8.678723
  H      -3.709198     -4.273290      7.580115
  H      -1.745278     -3.635372      6.872968
  H       0.220664     -5.231528      6.743570
  H      -0.630780     -6.285563      7.885490
  H      -1.096407     -5.478364     10.218631
  H      -0.331873     -4.018251     12.075381
  H       1.152564     -2.070658     11.605761
  H       1.871483     -1.605897      9.262750
  H       1.111894     -3.080142      7.413958
  N      -3.912903     -2.791539      5.612972
  H      -3.226292     -2.263516      6.157118
  H      -4.717421     -2.176441      5.470225
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.167702869385
  N      -2.646687     -3.509159      2.770558
  C      -2.208298     -4.365214      1.666508
  C      -1.874160     -5.748985      2.206246
  N      -2.919288     -6.177091      3.166221
  C      -4.177460     -6.595884      2.501210
  C      -5.342534     -6.457362      3.474811
  N      -5.256628     -5.159951      4.146729
  Mo     -3.440590     -4.369208      4.371958
  N      -2.143797     -5.242902      5.606040
  C      -1.543910     -6.509550      5.190687
  C      -2.425230     -7.177978      4.140959
  H      -1.445266     -7.216751      6.032230
  H      -0.518281     -6.363869      4.793145
  H      -3.307987     -7.601433      4.639467
  H      -1.890641     -7.998947      3.627338
  H      -6.278907     -6.564473      2.901713
  H      -5.329517     -7.296760      4.196222
  H      -4.335114     -5.911770      1.655960
  H      -4.090768     -7.626198      2.108768
  H      -1.309165     -3.973920      1.161834
  H      -2.988300     -4.441997      0.884607
  H      -0.927163     -5.701328      2.762507
  H      -1.760128     -6.487207      1.390970
  C      -0.062966     -2.049965      2.562342
  N      -1.295671     -1.439852      3.055049
  C      -2.552773     -2.050321      2.594473
  C      -2.890621     -1.590050      1.160707
  C      -4.288632     -1.969291      0.734510
  C      -5.407798     -1.519518      1.452872
  C      -6.701588     -1.859171      1.054519
  C      -6.903852     -2.666083     -0.067971
  C      -5.801792     -3.117723     -0.795568
  C      -4.509492     -2.766183     -0.397630
  C      -7.643511     -6.512469      5.849729
  N      -7.033654     -5.189505      5.906225
  C      -6.498209     -4.580843      4.689249
  C      -7.589987     -4.412172      3.609193
  C      -8.693621     -3.484808      4.046328
  C     -10.006804     -3.936808      4.229359
  C     -11.017860     -3.066318      4.643763
  C     -10.729901     -1.721282      4.885057
  C      -9.424159     -1.255383      4.706217
  C      -8.419845     -2.129447      4.289957
  C      -3.510123     -6.300187      7.962430
  N      -2.983471     -4.940241      7.908287
  C      -1.875258     -4.742383      6.967974
  C      -0.540393     -5.256939      7.558704
  C      -0.058617     -4.398270      8.696578
  C      -0.457653     -4.646582     10.017275
  C      -0.035502     -3.819951     11.059751
  C       0.792946     -2.725032     10.798905
  C       1.197041     -2.465464      9.487265
  C       0.773740     -3.297466      8.448432
  H       0.038920     -3.124183      2.814578
  H       0.796483     -1.518863      2.996937
  H       0.004065     -1.942319      1.469356
  H      -1.299755     -1.507256      4.076123
  H      -3.317448     -1.624707      3.259631
  H      -2.165612     -1.990081      0.436500
  H      -2.775301     -0.495424      1.149499
  H      -5.263183     -0.887792      2.332781
  H      -7.557774     -1.493869      1.623850
  H      -7.916417     -2.936251     -0.372661
  H      -5.946678     -3.740514     -1.680033
  H      -3.650851     -3.113270     -0.978747
  H      -8.023572     -6.761802      6.851077
  H      -8.509202     -6.500997      5.173021
  H      -6.976624     -7.336608      5.530831
  H      -6.303252     -5.168440      6.619149
  H      -6.215183     -3.566148      5.001275
  H      -7.083893     -4.002410      2.720256
  H      -8.017974     -5.382737      3.321614
  H     -10.241302     -4.987258      4.040102
  H     -12.034323     -3.441307      4.779321
  H     -11.517711     -1.038984      5.208888
  H      -9.189479     -0.204804      4.888032
  H      -7.402767     -1.757710      4.149580
  H      -2.743484     -6.994513      8.338588
  H      -3.861407     -6.682951      6.982290
  H      -4.353169     -6.331478      8.667055
  H      -3.728863     -4.310241      7.589137
  H      -1.765245     -3.649600      6.890786
  H       0.209333     -5.247503      6.753432
  H      -0.647023     -6.299805      7.893699
  H      -1.115348     -5.492462     10.224635
  H      -0.357214     -4.029389     12.082023
  H       1.123953     -2.079221     11.614312
  H       1.846832     -1.614838      9.272346
  H       1.094863     -3.092226      7.423845
  N      -3.905717     -2.786297      5.616742
  H      -3.218099     -2.265414      6.166642
  H      -4.706758     -2.165578      5.478271
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.167858906741
  N      -2.642513     -3.496488      2.782473
  C      -2.199956     -4.350067      1.677465
  C      -1.869476     -5.736275      2.212363
  N      -2.919760     -6.165693      3.166239
  C      -4.178511     -6.573483      2.494552
  C      -5.345942     -6.437730      3.466122
  N      -5.256029     -5.146590      4.149664
  Mo     -3.439365     -4.363439      4.380787
  N      -2.155345     -5.252727      5.616703
  C      -1.551837     -6.513608      5.190897
  C      -2.431391     -7.175998      4.135546
  H      -1.446711     -7.226711      6.026580
  H      -0.528571     -6.359810      4.790892
  H      -3.315806     -7.604348      4.626668
  H      -1.894282     -7.992431      3.617510
  H      -6.280673     -6.535067      2.887718
  H      -5.339887     -7.283545      4.180364
  H      -4.331729     -5.881452      1.654858
  H      -4.094657     -7.600778      2.093651
  H      -1.300638     -3.956717      1.174830
  H      -2.978428     -4.425565      0.894279
  H      -0.924318     -5.693696      2.772367
  H      -1.755370     -6.471631      1.394775
  C      -0.081877     -1.996479      2.555031
  N      -1.322946     -1.402992      3.049214
  C      -2.572978     -2.036961      2.598832
  C      -2.921993     -1.582527      1.164182
  C      -4.307338     -1.992117      0.724616
  C      -5.443356     -1.585570      1.441513
  C      -6.724865     -1.947381      1.024110
  C      -6.898102     -2.735567     -0.117038
  C      -5.778946     -3.145809     -0.843230
  C      -4.499527     -2.769977     -0.425860
  C      -7.588402     -6.486763      5.891709
  N      -7.021903     -5.144257      5.921772
  C      -6.494028     -4.558697      4.690340
  C      -7.594008     -4.411026      3.617227
  C      -8.691103     -3.473084      4.047137
  C     -10.004223     -3.920725      4.236893
  C     -11.013529     -3.044043      4.642252
  C     -10.723909     -1.696608      4.865543
  C      -9.418064     -1.234504      4.678191
  C      -8.415079     -2.115096      4.273031
  C      -3.515996     -6.308041      7.980542
  N      -2.983477     -4.950421      7.924561
  C      -1.879210     -4.756537      6.978658
  C      -0.548585     -5.285664      7.564592
  C      -0.058901     -4.431423      8.702555
  C      -0.452911     -4.679973     10.024594
  C      -0.025446     -3.854214     11.065829
  C       0.803021     -2.760427     10.802081
  C       1.202579     -2.500902      9.488770
  C       0.774350     -3.331650      8.451372
  H       0.038729     -3.067483      2.812858
  H       0.769685     -1.447493      2.981128
  H      -0.021898     -1.895721      1.461078
  H      -1.320574     -1.458774      4.070744
  H      -3.340065     -1.619535      3.266400
  H      -2.182659     -1.958325      0.441614
  H      -2.834082     -0.485174      1.158837
  H      -5.321709     -0.970329      2.336422
  H      -7.594922     -1.615153      1.593113
  H      -7.901337     -3.021619     -0.437338
  H      -5.901115     -3.753456     -1.742157
  H      -3.627525     -3.081124     -1.006275
  H      -7.979319     -6.720886      6.892404
  H      -8.439952     -6.522496      5.197384
  H      -6.886961     -7.295811      5.609044
  H      -6.294370     -5.086031      6.635471
  H      -6.211439     -3.536928      4.978668
  H      -7.096591     -4.024037      2.714610
  H      -8.030036     -5.386361      3.357078
  H     -10.239394     -4.973889      4.062919
  H     -12.029986     -3.416345      4.785233
  H     -11.510191     -1.009418      5.182694
  H      -9.181514     -0.182127      4.847169
  H      -7.396745     -1.746169      4.128676
  H      -2.755120     -7.004314      8.365015
  H      -3.861800     -6.691775      6.998700
  H      -4.364214     -6.333274      8.678751
  H      -3.726882     -4.314412      7.615068
  H      -1.761912     -3.664573      6.907020
  H       0.203528     -5.286713      6.761577
  H      -0.668080     -6.326630      7.900558
  H      -1.111040     -5.525212     10.233603
  H      -0.342520     -4.064214     12.089163
  H       1.137833     -2.115209     11.616159
  H       1.853009     -1.651304      9.271670
  H       1.092562     -3.126598      7.425259
  N      -3.899924     -2.782931      5.632176
  H      -3.212370     -2.275345      6.194197
  H      -4.693172     -2.152417      5.492418
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.168090013151
  N      -2.638486     -3.469209      2.785948
  C      -2.188804     -4.318139      1.679860
  C      -1.869748     -5.709285      2.208430
  N      -2.929094     -6.139160      3.152730
  C      -4.189250     -6.526520      2.471004
  C      -5.358245     -6.395220      3.441131
  N      -5.259638     -5.114059      4.141399
  Mo     -3.440062     -4.344013      4.379695
  N      -2.171523     -5.256242      5.615325
  C      -1.575540     -6.517182      5.179541
  C      -2.454497     -7.164218      4.114143
  H      -1.474591     -7.237436      6.009122
  H      -0.551189     -6.364858      4.781914
  H      -3.344619     -7.592829      4.594460
  H      -1.919380     -7.978011      3.590093
  H      -6.291866     -6.476813      2.857956
  H      -5.360500     -7.251147      4.143328
  H      -4.334066     -5.821422      1.640833
  H      -4.112659     -7.548895      2.056286
  H      -1.284359     -3.924056      1.186879
  H      -2.960838     -4.386785      0.889702
  H      -0.928311     -5.677484      2.775143
  H      -1.755558     -6.439679      1.386438
  C      -0.101840     -1.924947      2.562278
  N      -1.355852     -1.351556      3.047093
  C      -2.592439     -2.009495      2.595110
  C      -2.937979     -1.564944      1.156744
  C      -4.300059     -2.017114      0.688537
  C      -5.461412     -1.681068      1.400650
  C      -6.720998     -2.081719      0.953714
  C      -6.846555     -2.840031     -0.214142
  C      -5.701354     -3.181793     -0.935435
  C      -4.444549     -2.767327     -0.486970
  C      -7.448094     -6.437606      6.015827
  N      -6.972200     -5.061301      5.968361
  C      -6.488906     -4.522269      4.697679
  C      -7.625446     -4.434511      3.656449
  C      -8.710222     -3.478565      4.077253
  C     -10.010468     -3.924410      4.341549
  C     -11.011524     -3.034279      4.738139
  C     -10.726776     -1.674669      4.875345
  C      -9.433724     -1.213836      4.611836
  C      -8.438480     -2.107973      4.217790
  C      -3.553235     -6.322494      7.957924
  N      -3.004996     -4.970633      7.923158
  C      -1.895712     -4.776331      6.982607
  C      -0.573372     -5.325811      7.569817
  C      -0.077504     -4.480163      8.711582
  C      -0.487988     -4.718895     10.030423
  C      -0.054968     -3.898970     11.074098
  C       0.795325     -2.820964     10.815669
  C       1.211735     -2.571508      9.505552
  C       0.778241     -3.396339      8.465831
  H       0.036908     -2.992959      2.823556
  H       0.736671     -1.358369      2.990130
  H      -0.038303     -1.827469      1.468205
  H      -1.356640     -1.397024      4.068831
  H      -3.368272     -1.600001      3.257319
  H      -2.173990     -1.910970      0.444853
  H      -2.887060     -0.464998      1.156713
  H      -5.378079     -1.091389      2.316883
  H      -7.611714     -1.805291      1.521199
  H      -7.832790     -3.155140     -0.558867
  H      -5.785891     -3.766432     -1.854142
  H      -3.552112     -3.025425     -1.061838
  H      -7.836078     -6.638250      7.024862
  H      -8.284687     -6.573902      5.315241
  H      -6.687398     -7.210161      5.789726
  H      -6.241720     -4.920196      6.667517
  H      -6.215194     -3.484869      4.933172
  H      -7.163551     -4.096848      2.716843
  H      -8.069111     -5.422488      3.464263
  H     -10.241053     -4.987931      4.237731
  H     -12.017888     -3.405788      4.942008
  H     -11.506736     -0.977158      5.185514
  H      -9.200638     -0.152099      4.714093
  H      -7.429039     -1.739381      4.016801
  H      -2.803900     -7.031337      8.342604
  H      -3.893226     -6.689801      6.967532
  H      -4.409106     -6.345615      8.646471
  H      -3.739443     -4.320104      7.624265
  H      -1.768298     -3.684792      6.924019
  H       0.183898     -5.337241      6.772048
  H      -0.710141     -6.365241      7.903385
  H      -1.162684     -5.552236     10.234764
  H      -0.384244     -4.101703     12.094913
  H       1.134250     -2.180230     11.631461
  H       1.880102     -1.734796      9.292809
  H       1.109928     -3.199612      7.442094
  N      -3.892581     -2.770804      5.644217
  H      -3.205601     -2.282145      6.223071
  H      -4.676440     -2.128505      5.505334
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661741-bncj/orca E -5813.168201973702
  N      -2.641734     -3.441013      2.803179
  C      -2.186415     -4.282915      1.693319
  C      -1.876854     -5.679832      2.211865
  N      -2.944119     -6.113997      3.146516
  C      -4.205739     -6.478361      2.454390
  C      -5.375148     -6.355767      3.424553
  N      -5.267532     -5.087877      4.146320
  Mo     -3.446055     -4.329597      4.390874
  N      -2.193054     -5.268924      5.622335
  C      -1.604065     -6.527717      5.172109
  C      -2.483196     -7.157092      4.096367
  H      -1.502545     -7.256455      5.993465
  H      -0.580435     -6.373630      4.773347
  H      -3.378887     -7.587576      4.564388
  H      -1.950021     -7.966075      3.563246
  H      -6.308051     -6.419256      2.837219
  H      -5.384270     -7.224193      4.111329
  H      -4.343061     -5.757750      1.636585
  H      -4.136088     -7.494160      2.022568
  H      -1.278648     -3.885743      1.208804
  H      -2.953981     -4.343701      0.897968
  H      -0.938775     -5.660191      2.784206
  H      -1.763192     -6.402652      1.383088
  C      -0.132382     -1.844355      2.580189
  N      -1.400551     -1.297066      3.057227
  C      -2.621650     -1.981542      2.604569
  C      -2.961254     -1.546912      1.162483
  C      -4.295828     -2.040479      0.661110
  C      -5.481014     -1.777341      1.363750
  C      -6.715398     -2.215972      0.884663
  C      -6.791557     -2.941214     -0.308984
  C      -5.621363     -3.213384     -1.020175
  C      -4.390267     -2.761961     -0.537083
  C      -7.323652     -6.372297      6.138167
  N      -6.939490     -4.972816      6.014850
  C      -6.489060     -4.487340      4.710073
  C      -7.653126     -4.459181      3.696088
  C      -8.729070     -3.483099      4.092038
  C     -10.019083     -3.922639      4.408246
  C     -11.018508     -3.019514      4.779326
  C     -10.743269     -1.652665      4.834029
  C      -9.460851     -1.197346      4.514788
  C      -8.466382     -2.104241      4.149814
  C      -3.573134     -6.339008      7.958170
  N      -3.009586     -4.993647      7.936259
  C      -1.903797     -4.801529      6.990558
  C      -0.585125     -5.370992      7.568934
  C      -0.076844     -4.533607      8.711478
  C      -0.481337     -4.773824     10.031792
  C      -0.037830     -3.959621     11.075796
  C       0.816481     -2.885602     10.815339
  C       1.227358     -2.634787      9.503550
  C       0.784113     -3.453993      8.463874
  H       0.029690     -2.908917      2.842382
  H       0.690362     -1.257243      3.009266
  H      -0.067104     -1.748269      1.486074
  H      -1.403204     -1.329980      4.078957
  H      -3.406476     -1.580546      3.261071
  H      -2.171395     -1.859625      0.463216
  H      -2.949450     -0.445521      1.169157
  H      -5.437162     -1.217561      2.301201
  H      -7.625238     -2.001360      1.449459
  H      -7.758274     -3.284780     -0.680544
  H      -5.666628     -3.773617     -1.957289
  H      -3.478276     -2.966756     -1.102050
  H      -7.723458     -6.539513      7.148627
  H      -8.129331     -6.609365      5.427530
  H      -6.503914     -7.099207      5.976956
  H      -6.216728     -4.748389      6.700393
  H      -6.224112     -3.437061      4.890558
  H      -7.220746     -4.179386      2.725486
  H      -8.103262     -5.455788      3.572506
  H     -10.240921     -4.992706      4.372694
  H     -12.016406     -3.386794      5.027920
  H     -11.522032     -0.945260      5.124175
  H      -9.234577     -0.129853      4.553145
  H      -7.464241     -1.737936      3.907594
  H      -2.835049     -7.057776      8.347011
  H      -3.908374     -6.695310      6.961725
  H      -4.436020     -6.355111      8.637551
  H      -3.737112     -4.329043      7.654838
  H      -1.766760     -3.710571      6.941775
  H       0.172864     -5.393816      6.772550
  H      -0.737079     -6.408334      7.901290
  H      -1.158339     -5.605344     10.237271
  H      -0.361301     -4.164542     12.097894
  H       1.163224     -2.248969     11.630903
  H       1.900183     -1.801906      9.289607
  H       1.111793     -3.256633      7.438714
  N      -3.890005     -2.766533      5.672446
  H      -3.203641     -2.300891      6.270147
  H      -4.662202     -2.110231      5.534267
