110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.330281145775
  N      -3.691690     -3.278001      2.098330
  C      -3.755348     -4.170151      0.981116
  C      -2.981395     -5.465076      1.293388
  N      -3.546791     -6.045993      2.503025
  C      -4.779566     -6.760969      2.203473
  C      -5.643094     -6.768772      3.452688
  N      -5.756652     -5.422603      3.973503
  Mo     -4.032073     -4.379169      3.852652
  N      -2.711524     -5.394092      5.034852
  C      -1.801453     -6.132442      4.199451
  C      -2.597859     -6.931152      3.170054
  H      -1.177277     -6.840052      4.757870
  H      -1.102176     -5.459120      3.668166
  H      -3.156499     -7.696502      3.713365
  H      -1.938397     -7.430055      2.444144
  H      -6.611109     -7.211036      3.183288
  H      -5.189662     -7.439066      4.207664
  H      -5.319548     -6.220478      1.425566
  H      -4.573262     -7.780767      1.842424
  H      -3.383612     -3.753024      0.037280
  H      -4.807512     -4.422185      0.811668
  H      -1.937796     -5.206683      1.492246
  H      -3.013627     -6.177394      0.452906
  C       1.508646     -0.043018      1.689624
  C       0.315954     -0.975435      1.892568
  C      -0.627518     -1.120211      0.687147
  C      -1.226814      0.241112      0.312930
  C       0.166899     -1.623309     -0.531344
  C      -1.728603     -2.195381      0.914662
  C      -2.615105     -2.282403      2.187088
  C      -1.785215     -2.704920      3.421209
  C      -3.306661     -0.923378      2.422145
  C      -7.474521     -2.670239      0.859783
  C      -7.350718     -3.858497      1.808582
  C      -8.591722     -4.155456      2.664798
  C      -9.144207     -2.881886      3.316158
  C      -9.710911     -4.720236      1.770468
  C      -8.280764     -5.264476      3.699742
  C      -7.032671     -5.217584      4.645157
  C      -7.269966     -6.324958      5.708798
  C      -7.038952     -3.896560      5.410462
  C      -0.442901     -2.767588      9.992524
  C      -1.126527     -3.353070      8.757737
  C      -0.482649     -4.625685      8.171553
  C      -0.645603     -5.798385      9.139869
  C       1.022476     -4.386337      7.964214
  C      -1.046376     -4.939002      6.760186
  C      -2.469215     -5.507832      6.464582
  C      -3.572631     -4.717422      7.166352
  C      -2.618777     -6.987352      6.892878
  H       1.185447      0.963705      1.439197
  H       2.084549      0.008497      2.612339
  H       2.168513     -0.404126      0.905524
  H       0.700237     -1.963155      2.156727
  H      -0.258001     -0.602291      2.740310
  H      -2.033288      0.118809     -0.407051
  H      -1.614707      0.763535      1.180927
  H      -0.468445      0.870690     -0.147111
  H       0.712884     -2.534048     -0.290514
  H       0.879329     -0.876331     -0.870880
  H      -0.507799     -1.839511     -1.357786
  H      -2.407270     -2.079684      0.065246
  H      -1.237910     -3.167300      0.807485
  H      -1.481302     -1.865564      4.046528
  H      -0.889556     -3.246148      3.122610
  H      -2.427211     -3.387882      4.012156
  H      -4.173251     -1.071997      3.060427
  H      -2.640726     -0.196861      2.880949
  H      -3.667886     -0.527941      1.476615
  H      -6.556560     -2.572021      0.283457
  H      -8.298767     -2.798372      0.160907
  H      -7.624251     -1.743330      1.406349
  H      -6.487929     -3.697078      2.464569
  H      -7.143018     -4.753747      1.215565
  H      -9.666793     -2.282270      2.573831
  H      -9.857498     -3.134483      4.097908
  H      -8.358295     -2.272144      3.746384
  H     -10.582229     -4.976085      2.371033
  H      -9.381203     -5.618028      1.250005
  H     -10.019641     -3.991185      1.025212
  H      -8.229191     -6.200632      3.140060
  H      -9.154466     -5.347495      4.352073
  H      -6.363539     -6.461790      6.295692
  H      -7.533779     -7.277531      5.255962
  H      -8.076601     -6.036105      6.379094
  H      -8.041356     -3.684015      5.771060
  H      -6.377622     -3.968359      6.268970
  H      -6.712543     -3.101033      4.754247
  H      -0.349943     -3.509558     10.781301
  H       0.545117     -2.379684      9.759575
  H      -1.041752     -1.943554     10.377165
  H      -1.143290     -2.583564      7.981408
  H      -2.156672     -3.576813      9.029316
  H      -0.323344     -6.725674      8.672861
  H      -1.678808     -5.906269      9.456922
  H      -0.036139     -5.643006     10.027754
  H       1.486307     -5.258458      7.506601
  H       1.524280     -4.205021      8.910594
  H       1.189798     -3.531148      7.311942
  H      -0.343715     -5.640481      6.303954
  H      -0.978858     -4.012426      6.179085
  H      -3.679883     -5.019361      8.204741
  H      -3.355285     -3.655890      7.124629
  H      -4.499249     -4.925247      6.631994
  H      -3.497404     -7.397120      6.395494
  H      -1.755631     -7.587244      6.614367
  H      -2.760375     -7.081159      7.964312
  N      -5.164401     -2.682503      4.465886
  H      -5.595375     -1.990577      3.842847
  H      -5.372308     -2.417138      5.434923
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.360003732019
  N      -3.644978     -3.214026      2.114276
  C      -3.744119     -4.114751      0.994727
  C      -2.999473     -5.430405      1.300797
  N      -3.573300     -5.998384      2.523550
  C      -4.822465     -6.683941      2.230194
  C      -5.669543     -6.670707      3.477904
  N      -5.776212     -5.323197      4.015504
  Mo     -3.998264     -4.300850      3.875168
  N      -2.702029     -5.354383      5.046489
  C      -1.815877     -6.132717      4.210287
  C      -2.641860     -6.913947      3.193256
  H      -1.209600     -6.855859      4.772376
  H      -1.097570     -5.485575      3.669540
  H      -3.223154     -7.660331      3.743489
  H      -2.000894     -7.437925      2.466000
  H      -6.646177     -7.096792      3.207758
  H      -5.224447     -7.352023      4.229720
  H      -5.356331     -6.134218      1.451120
  H      -4.638290     -7.709800      1.870529
  H      -3.370934     -3.708170      0.045251
  H      -4.806224     -4.342032      0.834205
  H      -1.945549     -5.198283      1.489443
  H      -3.057580     -6.146060      0.461817
  C       1.643730     -0.120017      1.612090
  C       0.426223     -1.018458      1.838039
  C      -0.539660     -1.145271      0.645413
  C      -1.106727      0.232192      0.269505
  C       0.222867     -1.679861     -0.582030
  C      -1.667685     -2.188996      0.897236
  C      -2.536062     -2.240142      2.184007
  C      -1.701255     -2.673804      3.411473
  C      -3.184896     -0.858924      2.420245
  C      -7.650120     -2.469686      1.034895
  C      -7.436644     -3.714598      1.894894
  C      -8.681038     -4.235738      2.636204
  C      -9.428971     -3.097430      3.346905
  C      -9.663321     -4.852489      1.621137
  C      -8.298247     -5.388299      3.603154
  C      -7.127997     -5.281555      4.641525
  C      -7.272359     -6.492101      5.605801
  C      -7.394025     -4.064752      5.511977
  C      -0.352509     -2.728362      9.978145
  C      -1.053870     -3.310267      8.748660
  C      -0.449184     -4.612812      8.180802
  C      -0.650620     -5.767623      9.167739
  C       1.064572     -4.424158      7.971468
  C      -1.022004     -4.928303      6.771622
  C      -2.463563     -5.455300      6.484109
  C      -3.543028     -4.615540      7.174022
  C      -2.659987     -6.923860      6.934624
  H       1.345980      0.898257      1.357897
  H       2.236976     -0.077310      2.528697
  H       2.285607     -0.504898      0.818452
  H       0.786514     -2.018335      2.105127
  H      -0.127313     -0.623226      2.694006
  H      -1.929953      0.128037     -0.440660
  H      -1.469318      0.774281      1.141805
  H      -0.335258      0.839910     -0.207543
  H       0.748469     -2.607815     -0.342031
  H       0.954046     -0.953429     -0.939443
  H      -0.472286     -1.883541     -1.400255
  H      -2.357451     -2.061519      0.054547
  H      -1.204191     -3.177932      0.789528
  H      -1.367045     -1.838404      4.031009
  H      -0.821933     -3.244182      3.106270
  H      -2.350745     -3.339386      4.016605
  H      -4.045094     -0.978476      3.076435
  H      -2.489268     -0.144768      2.864948
  H      -3.551369     -0.458137      1.473542
  H      -6.714581     -2.208585      0.534117
  H      -8.409207     -2.632807      0.266344
  H      -7.950600     -1.615106      1.642599
  H      -6.643746     -3.507745      2.621905
  H      -7.078900     -4.525698      1.248040
  H      -9.978904     -2.498869      2.617513
  H     -10.153898     -3.502747      4.056173
  H      -8.752092     -2.434412      3.882441
  H     -10.534412     -5.265223      2.136611
  H      -9.188920     -5.658178      1.054891
  H     -10.017197     -4.101507      0.912186
  H      -8.095596     -6.263119      2.974876
  H      -9.197523     -5.630878      4.181950
  H      -6.385712     -6.558416      6.240814
  H      -7.383257     -7.436294      5.068773
  H      -8.148173     -6.361514      6.243825
  H      -8.447449     -4.049360      5.800441
  H      -6.793147     -4.117299      6.420324
  H      -7.158598     -3.171100      4.960242
  H      -0.283121     -3.463453     10.781895
  H       0.651746     -2.374108      9.741864
  H      -0.925975     -1.877042     10.352632
  H      -1.046060     -2.550270      7.958149
  H      -2.094627     -3.497757      9.021322
  H      -0.356598     -6.715909      8.714220
  H      -1.691024     -5.839731      9.486948
  H      -0.035456     -5.618703     10.057808
  H       1.502232     -5.320540      7.525259
  H       1.574035     -4.244158      8.918994
  H       1.261224     -3.581049      7.304374
  H      -0.339483     -5.660484      6.324789
  H      -0.924055     -4.010825      6.175617
  H      -3.660191     -4.897133      8.221000
  H      -3.294019     -3.556984      7.115783
  H      -4.481554     -4.799500      6.644961
  H      -3.554480     -7.315752      6.442919
  H      -1.813325     -7.557795      6.664531
  H      -2.803801     -6.996574      8.011486
  N      -5.013604     -2.562677      4.522551
  H      -5.415362     -1.846292      3.912693
  H      -5.181289     -2.292499      5.492880
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.376388870140
  N      -3.630189     -3.241250      2.112770
  C      -3.707995     -4.133652      0.969150
  C      -2.944716     -5.438667      1.251837
  N      -3.523770     -6.035787      2.474193
  C      -4.778135     -6.734435      2.166805
  C      -5.622104     -6.745244      3.415280
  N      -5.761442     -5.389920      3.980032
  Mo     -3.989681     -4.346584      3.860956
  N      -2.688826     -5.398753      5.012613
  C      -1.771800     -6.168249      4.179218
  C      -2.576328     -6.954541      3.151035
  H      -1.161211     -6.885145      4.751374
  H      -1.051421     -5.510643      3.650428
  H      -3.157362     -7.714331      3.689931
  H      -1.925000     -7.466563      2.420448
  H      -6.585974     -7.189855      3.138115
  H      -5.165341     -7.433570      4.156078
  H      -5.318159     -6.181796      1.387744
  H      -4.577171     -7.755177      1.794191
  H      -3.335552     -3.701643      0.028170
  H      -4.768755     -4.377464      0.791204
  H      -1.891207     -5.195200      1.450483
  H      -2.987980     -6.149032      0.403166
  C       1.661448     -0.128802      1.583743
  C       0.440859     -1.027260      1.818490
  C      -0.538477     -1.154217      0.631489
  C      -1.108053      0.227976      0.258924
  C       0.212116     -1.694003     -0.604275
  C      -1.666742     -2.198892      0.896668
  C      -2.521324     -2.241247      2.192320
  C      -1.670130     -2.667511      3.418006
  C      -3.161666     -0.854513      2.434411
  C      -7.665950     -2.421539      1.065416
  C      -7.461055     -3.682800      1.909890
  C      -8.696359     -4.186623      2.687385
  C      -9.390627     -3.033904      3.439075
  C      -9.727456     -4.764149      1.694612
  C      -8.317293     -5.370557      3.627602
  C      -7.116327     -5.326236      4.644294
  C      -7.280335     -6.548055      5.596678
  C      -7.314113     -4.116289      5.556410
  C      -0.477070     -2.667593      9.967296
  C      -1.144399     -3.278209      8.728153
  C      -0.503896     -4.578623      8.184337
  C      -0.699097     -5.727720      9.186503
  C       1.011493     -4.362477      7.994394
  C      -1.049555     -4.921176      6.767117
  C      -2.479587     -5.474256      6.465321
  C      -3.589897     -4.630247      7.115920
  C      -2.659236     -6.940761      6.933096
  H       1.365146      0.897736      1.329781
  H       2.268339     -0.084223      2.498886
  H       2.302301     -0.513634      0.779435
  H       0.800120     -2.033878      2.086728
  H      -0.109322     -0.633032      2.684814
  H      -1.941773      0.125355     -0.450054
  H      -1.469022      0.775439      1.137504
  H      -0.335512      0.840645     -0.225733
  H       0.739678     -2.630234     -0.367741
  H       0.947835     -0.967275     -0.973452
  H      -0.495213     -1.897914     -1.421546
  H      -2.366409     -2.077321      0.054620
  H      -1.201937     -3.193331      0.785788
  H      -1.341644     -1.832207      4.048037
  H      -0.786055     -3.240850      3.111326
  H      -2.303081     -3.344236      4.032115
  H      -4.002501     -0.965767      3.121180
  H      -2.449571     -0.134528      2.861324
  H      -3.551202     -0.452995      1.488681
  H      -6.732670     -2.173997      0.538854
  H      -8.453868     -2.552502      0.309625
  H      -7.930195     -1.559080      1.691830
  H      -6.641715     -3.504655      2.616000
  H      -7.135474     -4.500333      1.244489
  H      -9.947246     -2.401928      2.732924
  H     -10.111032     -3.429594      4.169300
  H      -8.676963     -2.393740      3.969801
  H     -10.599925     -5.163766      2.233200
  H      -9.289245     -5.580030      1.100693
  H     -10.086018     -3.990307      1.001494
  H      -8.168897     -6.242724      2.973457
  H      -9.212251     -5.598230      4.229558
  H      -6.378853     -6.651955      6.217270
  H      -7.440528     -7.490601      5.058214
  H      -8.142191     -6.388475      6.257853
  H      -8.361887     -4.080484      5.884476
  H      -6.679751     -4.204720      6.449455
  H      -7.066814     -3.199048      5.028576
  H      -0.407834     -3.394397     10.788746
  H       0.532211     -2.295556      9.748608
  H      -1.073816     -1.817168     10.325610
  H      -1.139617     -2.525722      7.922528
  H      -2.193434     -3.482269      8.979674
  H      -0.376051     -6.683538      8.751182
  H      -1.749563     -5.821319      9.492721
  H      -0.099825     -5.554141     10.091229
  H       1.475877     -5.261568      7.563889
  H       1.508202     -4.157215      8.951815
  H       1.205197     -3.519544      7.314087
  H      -0.343599     -5.650324      6.337441
  H      -0.955542     -4.006219      6.158307
  H      -3.717498     -4.882321      8.175685
  H      -3.367812     -3.559798      7.029649
  H      -4.529575     -4.842360      6.585227
  H      -3.546058     -7.359666      6.435672
  H      -1.793321     -7.568979      6.682661
  H      -2.814518     -6.999656      8.015918
  N      -4.953253     -2.637557      4.581630
  H      -5.339618     -1.897585      4.002204
  H      -5.113933     -2.406986      5.560996
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.386094171125
  N      -3.635662     -3.254915      2.147192
  C      -3.712201     -4.137428      0.983947
  C      -2.947536     -5.442910      1.236925
  N      -3.527191     -6.060660      2.458144
  C      -4.798878     -6.752489      2.146506
  C      -5.639784     -6.774255      3.398133
  N      -5.772815     -5.417715      3.977903
  Mo     -4.005335     -4.373097      3.880852
  N      -2.698318     -5.433113      4.995297
  C      -1.770765     -6.204494      4.162435
  C      -2.573184     -6.989478      3.132879
  H      -1.161223     -6.917804      4.743362
  H      -1.047522     -5.545399      3.640140
  H      -3.159222     -7.752894      3.663506
  H      -1.926420     -7.496789      2.394137
  H      -6.612689     -7.209032      3.122097
  H      -5.188976     -7.475563      4.130519
  H      -5.333805     -6.186357      1.371193
  H      -4.601982     -7.769549      1.759761
  H      -3.346181     -3.686010      0.050072
  H      -4.774333     -4.379818      0.800456
  H      -1.891838     -5.206563      1.438911
  H      -2.993182     -6.146055      0.381383
  C       1.654455     -0.114271      1.560657
  C       0.438693     -1.015197      1.813231
  C      -0.561623     -1.141560      0.641300
  C      -1.137332      0.242773      0.279576
  C       0.169602     -1.678821     -0.607709
  C      -1.685732     -2.190074      0.922243
  C      -2.522210     -2.236062      2.229348
  C      -1.649464     -2.656325      3.445127
  C      -3.160264     -0.854493      2.490907
  C      -7.608956     -2.470022      1.012211
  C      -7.423990     -3.713229      1.888128
  C      -8.667180     -4.179040      2.680329
  C      -9.334422     -2.994587      3.410339
  C      -9.711426     -4.758662      1.702426
  C      -8.308999     -5.351631      3.643957
  C      -7.115384     -5.315719      4.660085
  C      -7.300203     -6.534060      5.608671
  C      -7.260535     -4.091489      5.572918
  C      -0.512983     -2.643829      9.937458
  C      -1.174681     -3.267282      8.701273
  C      -0.525067     -4.569007      8.166446
  C      -0.709859     -5.711184      9.181000
  C       0.988715     -4.343184      7.971036
  C      -1.071673     -4.926292      6.751517
  C      -2.498611     -5.489028      6.457579
  C      -3.615101     -4.641104      7.093279
  C      -2.668766     -6.950964      6.934650
  H       1.355429      0.916059      1.312629
  H       2.281506     -0.067564      2.464936
  H       2.285281     -0.493442      0.741919
  H       0.800895     -2.024624      2.076251
  H      -0.099481     -0.627491      2.692653
  H      -1.982634      0.142244     -0.420259
  H      -1.490302      0.791449      1.163753
  H      -0.370874      0.860212     -0.214501
  H       0.701146     -2.618817     -0.382464
  H       0.902549     -0.951678     -0.989833
  H      -0.551411     -1.881469     -1.417075
  H      -2.395736     -2.069791      0.086719
  H      -1.218728     -3.184034      0.799688
  H      -1.320240     -1.822802      4.079766
  H      -0.766777     -3.232124      3.130740
  H      -2.258744     -3.336922      4.076943
  H      -3.976893     -0.967244      3.209901
  H      -2.436438     -0.133795      2.902185
  H      -3.576705     -0.445533      1.557300
  H      -6.671390     -2.246702      0.478466
  H      -8.400511     -2.600932      0.256104
  H      -7.860143     -1.584502      1.616819
  H      -6.600074     -3.534102      2.589886
  H      -7.106711     -4.554914      1.244550
  H      -9.878317     -2.360448      2.692320
  H     -10.064763     -3.357285      4.152222
  H      -8.606145     -2.357442      3.931219
  H     -10.593936     -5.130860      2.250024
  H      -9.288390     -5.598295      1.126037
  H     -10.058320     -3.993085      0.990077
  H      -8.178060     -6.241155      3.003110
  H      -9.209922     -5.555776      4.250313
  H      -6.397563     -6.657010      6.228289
  H      -7.486040     -7.478559      5.075575
  H      -8.157748     -6.351769      6.273749
  H      -8.302469     -4.031727      5.922754
  H      -6.609425     -4.188416      6.456466
  H      -6.996565     -3.167911      5.051822
  H      -0.439286     -3.363475     10.768794
  H       0.498305     -2.267893      9.721096
  H      -1.112570     -1.791138     10.293072
  H      -1.177238     -2.522017      7.885831
  H      -2.226404     -3.475104      8.947932
  H      -0.379064     -6.672577      8.756683
  H      -1.761125     -5.814416      9.491748
  H      -0.110836     -5.524680     10.086478
  H       1.460239     -5.244934      7.547078
  H       1.489338     -4.122585      8.926146
  H       1.177430     -3.503989      7.280117
  H      -0.360489     -5.655824      6.324581
  H      -0.981965     -4.014684      6.134222
  H      -3.734935     -4.872647      8.161459
  H      -3.412066     -3.565954      6.984988
  H      -4.563751     -4.866787      6.579760
  H      -3.556529     -7.384038      6.445893
  H      -1.796969     -7.576103      6.685258
  H      -2.817385     -7.002719      8.021485
  N      -4.875615     -2.694937      4.698229
  H      -5.242026     -1.918879      4.156634
  H      -5.011950     -2.509127      5.690466
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.392660489250
  N      -3.629335     -3.281883      2.174167
  C      -3.694994     -4.159681      1.001787
  C      -2.931548     -5.464526      1.242468
  N      -3.517643     -6.094367      2.455993
  C      -4.792844     -6.782669      2.134286
  C      -5.644339     -6.806423      3.377869
  N      -5.781677     -5.449469      3.954410
  Mo     -4.023265     -4.401129      3.894767
  N      -2.710420     -5.455267      4.988135
  C      -1.771273     -6.227325      4.167108
  C      -2.564363     -7.020623      3.137849
  H      -1.165182     -6.930862      4.763054
  H      -1.046214     -5.566989      3.651162
  H      -3.155235     -7.785191      3.660998
  H      -1.915698     -7.524945      2.399322
  H      -6.617962     -7.237991      3.096834
  H      -5.204869     -7.509368      4.114696
  H      -5.313586     -6.211630      1.353977
  H      -4.593024     -7.798127      1.745238
  H      -3.328390     -3.695312      0.075405
  H      -4.755307     -4.399643      0.808579
  H      -1.876877     -5.234069      1.455047
  H      -2.972362     -6.163892      0.384311
  C       1.637176     -0.092946      1.552776
  C       0.433119     -1.002697      1.818780
  C      -0.574149     -1.145899      0.654550
  C      -1.164782      0.230158      0.287827
  C       0.154227     -1.684142     -0.594872
  C      -1.688040     -2.202670      0.947833
  C      -2.518936     -2.246084      2.256550
  C      -1.633799     -2.644405      3.470576
  C      -3.166812     -0.872524      2.514239
  C      -7.607238     -2.465103      0.980643
  C      -7.423480     -3.705679      1.857590
  C      -8.658644     -4.153142      2.672445
  C      -9.285797     -2.959117      3.419643
  C      -9.729803     -4.708882      1.711372
  C      -8.311603     -5.332820      3.629779
  C      -7.118257     -5.317691      4.639084
  C      -7.323436     -6.533812      5.581868
  C      -7.232427     -4.091196      5.550565
  C      -0.539314     -2.623446      9.914302
  C      -1.197087     -3.255622      8.682917
  C      -0.534317     -4.550333      8.146302
  C      -0.695490     -5.691233      9.165204
  C       0.973737     -4.304807      7.937665
  C      -1.088580     -4.917062      6.736892
  C      -2.510134     -5.496670      6.457571
  C      -3.627010     -4.662141      7.097892
  C      -2.660398     -6.956886      6.937108
  H       1.329614      0.933622      1.300255
  H       2.272960     -0.032475      2.449806
  H       2.266427     -0.467834      0.731074
  H       0.803574     -2.007334      2.087465
  H      -0.102934     -0.619118      2.700808
  H      -2.010890      0.117734     -0.408902
  H      -1.523158      0.781129      1.168158
  H      -0.407356      0.854119     -0.211052
  H       0.693816     -2.618841     -0.368185
  H       0.879941     -0.955453     -0.986817
  H      -0.568370     -1.897573     -1.399756
  H      -2.398590     -2.094229      0.111771
  H      -1.212446     -3.192234      0.828298
  H      -1.311688     -1.802344      4.097452
  H      -0.748010     -3.216757      3.158404
  H      -2.218553     -3.322874      4.123903
  H      -3.963445     -0.980277      3.256645
  H      -2.440566     -0.143555      2.904766
  H      -3.604316     -0.471838      1.587419
  H      -6.677790     -2.254081      0.428721
  H      -8.413301     -2.583754      0.238321
  H      -7.835897     -1.572988      1.584175
  H      -6.583923     -3.537433      2.543653
  H      -7.125027     -4.553985      1.214130
  H      -9.825820     -2.305567      2.716817
  H     -10.011734     -3.307763      4.172292
  H      -8.535468     -2.342729      3.934769
  H     -10.611198     -5.064983      2.270671
  H      -9.333053     -5.555535      1.127303
  H     -10.073961     -3.936261      1.005860
  H      -8.205067     -6.226131      2.990935
  H      -9.213444     -5.520803      4.240876
  H      -6.424398     -6.674947      6.202326
  H      -7.527658     -7.474013      5.048731
  H      -8.177900     -6.337608      6.247296
  H      -8.270628     -4.019977      5.910280
  H      -6.574989     -4.195658      6.426960
  H      -6.957659     -3.164045      5.041060
  H      -0.453528     -3.338726     10.747974
  H       0.467825     -2.237591      9.696988
  H      -1.143960     -1.776187     10.273568
  H      -1.214850     -2.514065      7.864446
  H      -2.246404     -3.474386      8.929282
  H      -0.354196     -6.650144      8.744193
  H      -1.742150     -5.811359      9.484457
  H      -0.094253     -5.494200     10.066608
  H       1.454291     -5.201245      7.513382
  H       1.480809     -4.072039      8.886071
  H       1.146794     -3.466649      7.241818
  H      -0.372833     -5.638233      6.304116
  H      -1.013426     -4.005860      6.117889
  H      -3.722127     -4.883847      8.170734
  H      -3.450049     -3.584610      6.975072
  H      -4.584739     -4.906853      6.612290
  H      -3.549519     -7.403078      6.463775
  H      -1.785079     -7.571923      6.677084
  H      -2.791847     -7.009444      8.026094
  N      -4.810652     -2.756545      4.794800
  H      -5.154446     -1.947220      4.285698
  H      -4.936650     -2.612659      5.795148
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.399623252774
  N      -3.638637     -3.288663      2.224259
  C      -3.711885     -4.161185      1.047482
  C      -2.958622     -5.472422      1.275412
  N      -3.544920     -6.108830      2.483393
  C      -4.823704     -6.786586      2.161050
  C      -5.682117     -6.801956      3.398621
  N      -5.810311     -5.444484      3.964521
  Mo     -4.055132     -4.403966      3.933723
  N      -2.732215     -5.458865      5.004539
  C      -1.796522     -6.234132      4.184975
  C      -2.594208     -7.032330      3.164107
  H      -1.192629     -6.933074      4.786809
  H      -1.071358     -5.576448      3.667031
  H      -3.186505     -7.794862      3.687936
  H      -1.950753     -7.537997      2.422043
  H      -6.660024     -7.222453      3.114061
  H      -5.258199     -7.507110      4.142044
  H      -5.332027     -6.210567      1.377104
  H      -4.630294     -7.803509      1.772282
  H      -3.348088     -3.690186      0.124170
  H      -4.774162     -4.390119      0.854882
  H      -1.902039     -5.253959      1.489347
  H      -3.006123     -6.166817      0.414019
  C       1.610385     -0.066527      1.537536
  C       0.417186     -0.981353      1.823643
  C      -0.604684     -1.136828      0.674285
  C      -1.208079      0.232669      0.307815
  C       0.111009     -1.676751     -0.580821
  C      -1.709488     -2.199150      0.984407
  C      -2.530282     -2.242973      2.298653
  C      -1.627140     -2.622245      3.503741
  C      -3.188702     -0.876973      2.555933
  C      -7.550540     -2.532439      0.874789
  C      -7.387817     -3.737639      1.800756
  C      -8.639932     -4.149514      2.607873
  C      -9.267488     -2.928576      3.307647
  C      -9.699690     -4.721579      1.645022
  C      -8.321856     -5.305560      3.601823
  C      -7.149147     -5.283868      4.632908
  C      -7.383146     -6.484459      5.587881
  C      -7.256876     -4.045954      5.524000
  C      -0.486503     -2.649955      9.917424
  C      -1.162191     -3.273106      8.693760
  C      -0.499211     -4.555014      8.127219
  C      -0.621602     -5.707378      9.136643
  C       0.999120     -4.289072      7.883434
  C      -1.084729     -4.912463      6.728226
  C      -2.505745     -5.505656      6.476911
  C      -3.610556     -4.697784      7.155537
  C      -2.630979     -6.971679      6.942464
  H       1.295151      0.956876      1.284566
  H       2.259404      0.003161      2.423518
  H       2.230586     -0.438916      0.708794
  H       0.795204     -1.982065      2.093577
  H      -0.109035     -0.600511      2.711757
  H      -2.058789      0.111479     -0.380624
  H      -1.564128      0.784849      1.187335
  H      -0.460821      0.860716     -0.199341
  H       0.656621     -2.607741     -0.357298
  H       0.828720     -0.948238     -0.985120
  H      -0.618906     -1.896896     -1.376179
  H      -2.423582     -2.098253      0.151516
  H      -1.228533     -3.185211      0.864791
  H      -1.303716     -1.768650      4.113837
  H      -0.741534     -3.190982      3.186042
  H      -2.185816     -3.292613      4.183431
  H      -3.962168     -0.978519      3.323625
  H      -2.459439     -0.138321      2.919681
  H      -3.653579     -0.487337      1.639344
  H      -6.612730     -2.345624      0.330358
  H      -8.343621     -2.674367      0.123965
  H      -7.785333     -1.616624      1.437684
  H      -6.557940     -3.548241      2.494755
  H      -7.078572     -4.610702      1.197616
  H      -9.784362     -2.288021      2.577215
  H     -10.012442     -3.245997      4.054217
  H      -8.522471     -2.306955      3.821333
  H     -10.594304     -5.052173      2.197263
  H      -9.302323     -5.588577      1.093651
  H     -10.023573     -3.967870      0.911551
  H      -8.212929     -6.216352      2.988793
  H      -9.239250     -5.470362      4.195611
  H      -6.498448     -6.627230      6.227114
  H      -7.588209     -7.428170      5.063415
  H      -8.247023     -6.272850      6.235502
  H      -8.297015     -3.963072      5.873806
  H      -6.609093     -4.145294      6.406419
  H      -6.967289     -3.124515      5.015680
  H      -0.378132     -3.372094     10.741472
  H       0.513273     -2.254638      9.686870
  H      -1.088202     -1.811539     10.299621
  H      -1.205333     -2.524111      7.883747
  H      -2.204642     -3.502941      8.955240
  H      -0.278290     -6.657337      8.699320
  H      -1.657732     -5.846091      9.478998
  H      -0.003280     -5.512664     10.025994
  H       1.479986     -5.174747      7.439465
  H       1.527538     -4.057274      8.819398
  H       1.144818     -3.443637      7.191387
  H      -0.372230     -5.618671      6.268750
  H      -1.034355     -3.993495      6.119632
  H      -3.659697     -4.926598      8.229241
  H      -3.460351     -3.618030      7.033075
  H      -4.582490     -4.959583      6.710464
  H      -3.530283     -7.420715      6.493657
  H      -1.760039     -7.576102      6.649046
  H      -2.726835     -7.039473      8.033690
  N      -4.755678     -2.785079      4.914205
  H      -5.072835     -1.944110      4.437836
  H      -4.876348     -2.678047      5.919112
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.395523403645
  N      -3.632432     -3.252033      2.214925
  C      -3.679612     -4.160848      1.024700
  C      -2.930039     -5.483070      1.288483
  N      -3.542717     -6.115842      2.513292
  C      -4.831110     -6.811797      2.176993
  C      -5.724646     -6.815097      3.407084
  N      -5.867363     -5.424596      3.970022
  Mo     -4.094575     -4.353005      3.969946
  N      -2.751958     -5.427064      5.080021
  C      -1.792160     -6.230028      4.259537
  C      -2.585890     -7.038775      3.225066
  H      -1.197080     -6.927320      4.872015
  H      -1.059061     -5.578528      3.744076
  H      -3.184834     -7.796741      3.748566
  H      -1.931618     -7.550353      2.496243
  H      -6.694802     -7.241307      3.105912
  H      -5.314607     -7.511662      4.166697
  H      -5.327407     -6.245302      1.378021
  H      -4.628763     -7.832835      1.803375
  H      -3.298828     -3.702431      0.101576
  H      -4.737734     -4.395218      0.815089
  H      -1.877375     -5.261202      1.519151
  H      -2.962363     -6.188154      0.434796
  C       1.614213      0.002151      1.470032
  C       0.426465     -0.913838      1.776981
  C      -0.585974     -1.114945      0.626231
  C      -1.198810      0.236988      0.212107
  C       0.143278     -1.688382     -0.606379
  C      -1.683913     -2.176520      0.962519
  C      -2.513704     -2.185347      2.272229
  C      -1.604155     -2.513395      3.500034
  C      -3.188916     -0.818511      2.484660
  C      -7.598551     -2.520092      0.846968
  C      -7.439684     -3.727611      1.771563
  C      -8.700282     -4.163612      2.551247
  C      -9.359827     -2.956002      3.244905
  C      -9.731042     -4.748152      1.563840
  C      -8.386260     -5.318698      3.549169
  C      -7.235570     -5.280955      4.606677
  C      -7.472716     -6.485325      5.556700
  C      -7.387645     -4.041174      5.491884
  C      -0.353601     -2.742922     10.012527
  C      -1.068450     -3.333349      8.794213
  C      -0.429100     -4.604071      8.177264
  C      -0.527726     -5.780538      9.161591
  C       1.062993     -4.338674      7.895614
  C      -1.057504     -4.924946      6.787942
  C      -2.488867     -5.506116      6.565363
  C      -3.567266     -4.709257      7.309224
  C      -2.614164     -6.982988      6.998817
  H       1.291667      1.014410      1.182421
  H       2.256035      0.105322      2.358336
  H       2.243558     -0.391347      0.657681
  H       0.811398     -1.902309      2.081280
  H      -0.109407     -0.509228      2.649080
  H      -2.043764      0.086161     -0.478068
  H      -1.565856      0.813578      1.071694
  H      -0.453235      0.855398     -0.309898
  H       0.695448     -2.607173     -0.349375
  H       0.857668     -0.966330     -1.028735
  H      -0.579429     -1.940193     -1.399383
  H      -2.393126     -2.108239      0.121736
  H      -1.194089     -3.162282      0.878076
  H      -1.291125     -1.636178      4.081818
  H      -0.711204     -3.081240      3.200936
  H      -2.163677     -3.178274      4.209221
  H      -3.966732     -0.904975      3.249951
  H      -2.470223     -0.060401      2.830091
  H      -3.652842     -0.463370      1.552544
  H      -6.650123     -2.317629      0.324842
  H      -8.372719     -2.670013      0.077672
  H      -7.858802     -1.610106      1.408753
  H      -6.629522     -3.528224      2.483327
  H      -7.104527     -4.593101      1.171386
  H      -9.872104     -2.318836      2.507876
  H     -10.114410     -3.289803      3.975003
  H      -8.633157     -2.326270      3.776999
  H     -10.631737     -5.095228      2.096414
  H      -9.308644     -5.606596      1.017074
  H     -10.051530     -3.996013      0.826772
  H      -8.251020     -6.226772      2.938209
  H      -9.314358     -5.497081      4.122452
  H      -6.600919     -6.613125      6.216914
  H      -7.649391     -7.432661      5.027398
  H      -8.355409     -6.288057      6.183437
  H      -8.438015     -3.973858      5.814555
  H      -6.760928     -4.127621      6.391584
  H      -7.100185     -3.115758      4.986642
  H      -0.224881     -3.485775     10.815411
  H       0.641195     -2.346438      9.761816
  H      -0.940028     -1.911250     10.432145
  H      -1.131381     -2.564224      8.004247
  H      -2.104188     -3.564885      9.081115
  H      -0.202217     -6.721082      8.690719
  H      -1.554536     -5.922666      9.530690
  H       0.117650     -5.610515     10.037060
  H       1.526272     -5.215573      7.416074
  H       1.619928     -4.132085      8.821341
  H       1.192191     -3.476908      7.220078
  H      -0.362034     -5.622920      6.290670
  H      -1.020717     -3.991598      6.200300
  H      -3.578348     -4.969637      8.377010
  H      -3.413299     -3.626715      7.213563
  H      -4.558267     -4.951291      6.894920
  H      -3.530516     -7.412484      6.564847
  H      -1.757890     -7.588721      6.666518
  H      -2.679642     -7.076219      8.090693
  N      -4.822316     -2.711814      4.926998
  H      -5.138768     -1.873387      4.438927
  H      -4.959598     -2.590393      5.931376
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.403753998841
  N      -3.627513     -3.274617      2.265020
  C      -3.691523     -4.163883      1.081586
  C      -2.955505     -5.487963      1.319553
  N      -3.561971     -6.127915      2.522063
  C      -4.844164     -6.796741      2.183438
  C      -5.732757     -6.798637      3.404736
  N      -5.859388     -5.428894      3.962910
  Mo     -4.100875     -4.376685      3.986529
  N      -2.760007     -5.445636      5.061719
  C      -1.819545     -6.240131      4.242126
  C      -2.618777     -7.046084      3.219892
  H      -1.226533     -6.935790      4.852954
  H      -1.090046     -5.588655      3.724733
  H      -3.218517     -7.803335      3.741989
  H      -1.971438     -7.555715      2.484443
  H      -6.709666     -7.207515      3.103066
  H      -5.334884     -7.501510      4.162926
  H      -5.327645     -6.216245      1.388116
  H      -4.654053     -7.816647      1.802116
  H      -3.315913     -3.695013      0.163757
  H      -4.753050     -4.381980      0.878976
  H      -1.900599     -5.281721      1.549447
  H      -3.000199     -6.180797      0.458022
  C       1.591808      0.005773      1.458695
  C       0.416797     -0.916335      1.784096
  C      -0.615585     -1.118671      0.652866
  C      -1.242691      0.230044      0.255573
  C       0.094025     -1.683176     -0.594019
  C      -1.703506     -2.187589      1.001242
  C      -2.518154     -2.209770      2.318593
  C      -1.591477     -2.532235      3.524684
  C      -3.205438     -0.855664      2.548197
  C      -7.551574     -2.562364      0.789976
  C      -7.397707     -3.745061      1.743137
  C      -8.661478     -4.151114      2.532338
  C      -9.306520     -2.924674      3.203204
  C      -9.700577     -4.739689      1.557638
  C      -8.359131     -5.293041      3.545483
  C      -7.210965     -5.262714      4.603991
  C      -7.465220     -6.461244      5.555846
  C      -7.332217     -4.025939      5.486983
  C      -0.381308     -2.718277      9.974916
  C      -1.088680     -3.317971      8.760021
  C      -0.442640     -4.588792      8.150734
  C      -0.533460     -5.758855      9.140372
  C       1.046089     -4.314270      7.867148
  C      -1.068354     -4.922495      6.763431
  C      -2.494595     -5.515874      6.541648
  C      -3.578250     -4.725197      7.264073
  C      -2.615803     -6.988675      6.987019
  H       1.260448      1.016529      1.181705
  H       2.250253      0.109193      2.332948
  H       2.206734     -0.379142      0.633386
  H       0.810568     -1.902824      2.078063
  H      -0.103812     -0.521285      2.667825
  H      -2.095973      0.077350     -0.421348
  H      -1.600913      0.799224      1.121747
  H      -0.510897      0.856038     -0.273445
  H       0.652758     -2.599998     -0.351692
  H       0.797533     -0.958393     -1.025279
  H      -0.639883     -1.933683     -1.374808
  H      -2.418964     -2.117062      0.168039
  H      -1.210281     -3.169145      0.905787
  H      -1.275774     -1.647741      4.092336
  H      -0.700519     -3.092057      3.209567
  H      -2.114415     -3.184200      4.248767
  H      -3.962406     -0.946574      3.334665
  H      -2.486184     -0.092898      2.877182
  H      -3.695396     -0.500210      1.632767
  H      -6.606532     -2.379470      0.259548
  H      -8.327679     -2.726498      0.028130
  H      -7.804454     -1.637249      1.326676
  H      -6.582045     -3.534774      2.448823
  H      -7.066942     -4.626979      1.166946
  H      -9.808616     -2.293711      2.456170
  H     -10.065328     -3.235065      3.936546
  H      -8.575303     -2.296544      3.725245
  H     -10.603483     -5.065729      2.096224
  H      -9.290556     -5.611799      1.026518
  H     -10.013000     -3.998676      0.808755
  H      -8.232633     -6.210681      2.947921
  H      -9.291338     -5.454688      4.114811
  H      -6.597129     -6.602333      6.215915
  H      -7.656114     -7.403068      5.025587
  H      -8.343688     -6.254080      6.183412
  H      -8.376223     -3.944543      5.821699
  H      -6.696740     -4.123949      6.377288
  H      -7.036048     -3.104307      4.987079
  H      -0.252288     -3.454041     10.781972
  H       0.612183     -2.320996      9.726572
  H      -0.969902     -1.886807     10.388227
  H      -1.154284     -2.555177      7.965734
  H      -2.123612     -3.550519      9.042820
  H      -0.200624     -6.698552      8.676714
  H      -1.557926     -5.907592      9.508141
  H       0.107666     -5.579892     10.015247
  H       1.515863     -5.189271      7.394200
  H       1.601376     -4.096403      8.789364
  H       1.168290     -3.457687      7.186428
  H      -0.367684     -5.616140      6.272276
  H      -1.036551     -3.993115      6.171611
  H      -3.583855     -4.967770      8.334126
  H      -3.440015     -3.644743      7.149571
  H      -4.565676     -4.990403      6.856886
  H      -3.530957     -7.424169      6.560897
  H      -1.760694     -7.595714      6.661041
  H      -2.678082     -7.073175      8.078350
  N      -4.729809     -2.777175      5.039712
  H      -5.017031     -1.905528      4.595343
  H      -4.845813     -2.697623      6.048003
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.407151528423
  N      -3.590711     -3.324210      2.276341
  C      -3.678507     -4.201518      1.104741
  C      -2.960268     -5.529309      1.334965
  N      -3.562871     -6.164098      2.528379
  C      -4.837455     -6.824169      2.200584
  C      -5.718225     -6.805137      3.419777
  N      -5.833871     -5.440167      3.950763
  Mo     -4.080795     -4.409979      3.976992
  N      -2.748279     -5.465379      5.046257
  C      -1.824674     -6.259277      4.231169
  C      -2.627653     -7.070761      3.225716
  H      -1.230089     -6.953267      4.842841
  H      -1.097341     -5.613180      3.703317
  H      -3.223809     -7.822440      3.760423
  H      -1.983338     -7.590180      2.493232
  H      -6.698129     -7.212519      3.125733
  H      -5.322281     -7.499205      4.187693
  H      -5.320695     -6.251359      1.399256
  H      -4.656238     -7.850759      1.831078
  H      -3.305266     -3.737010      0.183836
  H      -4.744898     -4.404625      0.912074
  H      -1.901274     -5.334997      1.557594
  H      -3.017802     -6.216016      0.468444
  C       1.562268      0.044754      1.434908
  C       0.410596     -0.905311      1.764645
  C      -0.642068     -1.102501      0.651501
  C      -1.303380      0.242252      0.298396
  C       0.049979     -1.626769     -0.622948
  C      -1.705450     -2.197394      0.996801
  C      -2.501255     -2.254328      2.324697
  C      -1.553179     -2.573734      3.508490
  C      -3.209724     -0.914577      2.576206
  C      -7.525291     -2.583882      0.754075
  C      -7.376070     -3.755147      1.722509
  C      -8.633032     -4.128063      2.537363
  C      -9.226291     -2.887400      3.229004
  C      -9.710208     -4.688622      1.586610
  C      -8.339031     -5.272398      3.546853
  C      -7.178497     -5.246111      4.590516
  C      -7.444499     -6.423216      5.567011
  C      -7.277046     -3.988244      5.443913
  C      -0.457708     -2.717451      9.982941
  C      -1.136796     -3.318413      8.752206
  C      -0.471682     -4.583837      8.152404
  C      -0.568356     -5.755826      9.139132
  C       1.018865     -4.297115      7.889048
  C      -1.076436     -4.921738      6.757192
  C      -2.494618     -5.525404      6.520505
  C      -3.593033     -4.740468      7.227610
  C      -2.607450     -6.996476      6.975388
  H       1.207083      1.055450      1.187762
  H       2.237106      0.139951      2.297804
  H       2.165785     -0.311354      0.588185
  H       0.827902     -1.890767      2.029162
  H      -0.097882     -0.538942      2.668001
  H      -2.165293      0.088210     -0.367656
  H      -1.658326      0.781494      1.185444
  H      -0.593953      0.896944     -0.226982
  H       0.627679     -2.540305     -0.413782
  H       0.733124     -0.880467     -1.050995
  H      -0.696622     -1.870264     -1.394266
  H      -2.432289     -2.121240      0.173872
  H      -1.198647     -3.169867      0.878144
  H      -1.227600     -1.680109      4.056495
  H      -0.665041     -3.127730      3.175040
  H      -2.053522     -3.213898      4.246631
  H      -3.942277     -1.020303      3.384140
  H      -2.496871     -0.135545      2.882581
  H      -3.735844     -0.569138      1.676687
  H      -6.587253     -2.427640      0.202391
  H      -8.318682     -2.746664      0.009551
  H      -7.751130     -1.645774      1.280715
  H      -6.546009     -3.548484      2.412678
  H      -7.068841     -4.651321      1.155621
  H      -9.722824     -2.234466      2.497108
  H      -9.979777     -3.181618      3.974854
  H      -8.463720     -2.287973      3.742879
  H     -10.608749     -4.990021      2.146924
  H      -9.336546     -5.571873      1.046518
  H     -10.019858     -3.939128      0.844713
  H      -8.236427     -6.196877      2.956520
  H      -9.267062     -5.412068      4.129164
  H      -6.576016     -6.561071      6.227734
  H      -7.645924     -7.372420      5.052831
  H      -8.319371     -6.196583      6.192888
  H      -8.316845     -3.883506      5.786727
  H      -6.632513     -4.073025      6.329219
  H      -6.975569     -3.082979      4.915053
  H      -0.343081     -3.454437     10.791483
  H       0.539455     -2.315861      9.755945
  H      -1.058884     -1.888798     10.384216
  H      -1.190527     -2.553380      7.958788
  H      -2.176789     -3.556991      9.013192
  H      -0.218911     -6.691737      8.679281
  H      -1.598186     -5.914146      9.488303
  H       0.055929     -5.572410     10.025566
  H       1.503068     -5.168808      7.423883
  H       1.559084     -4.073281      8.819116
  H       1.142650     -3.440092      7.208693
  H      -0.363288     -5.609585      6.274930
  H      -1.045943     -3.991658      6.166143
  H      -3.597931     -4.966453      8.301864
  H      -3.466584     -3.660333      7.098102
  H      -4.574986     -5.027547      6.820182
  H      -3.521265     -7.437775      6.551771
  H      -1.749758     -7.604360      6.656503
  H      -2.670394     -7.072503      8.067615
  N      -4.650390     -2.816646      5.066949
  H      -4.900708     -1.926255      4.639551
  H      -4.791676     -2.758088      6.072127
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.408929034526
  N      -3.586497     -3.324618      2.317950
  C      -3.697239     -4.188583      1.145153
  C      -2.987282     -5.519963      1.363569
  N      -3.584078     -6.158352      2.556331
  C      -4.857442     -6.820534      2.239545
  C      -5.731639     -6.790217      3.463082
  N      -5.841883     -5.421617      3.974206
  Mo     -4.087440     -4.406517      4.002501
  N      -2.751366     -5.455739      5.066668
  C      -1.833303     -6.239169      4.242628
  C      -2.642173     -7.057130      3.249588
  H      -1.227645     -6.931739      4.846772
  H      -1.114179     -5.589559      3.706765
  H      -3.228374     -7.808526      3.796099
  H      -2.001534     -7.580074      2.515487
  H      -6.712775     -7.200557      3.175606
  H      -5.333640     -7.477564      4.236923
  H      -5.346855     -6.255215      1.435941
  H      -4.680694     -7.850898      1.876807
  H      -3.328049     -3.723145      0.221734
  H      -4.767426     -4.383238      0.960334
  H      -1.925011     -5.331865      1.577278
  H      -3.054796     -6.198733      0.490699
  C       1.536641      0.065703      1.374810
  C       0.393511     -0.884369      1.735005
  C      -0.684482     -1.087831      0.647625
  C      -1.356889      0.254186      0.303336
  C      -0.020396     -1.613844     -0.641061
  C      -1.736901     -2.186742      1.016905
  C      -2.510111     -2.251981      2.359406
  C      -1.544088     -2.576670      3.526630
  C      -3.222952     -0.915540      2.623769
  C      -7.453795     -2.654469      0.664394
  C      -7.328411     -3.779814      1.689761
  C      -8.606287     -4.126645      2.483545
  C      -9.218102     -2.864384      3.119166
  C      -9.661728     -4.713593      1.524597
  C      -8.337388     -5.245483      3.530726
  C      -7.192155     -5.203395      4.593854
  C      -7.480918     -6.358605      5.589931
  C      -7.288159     -3.927935      5.422294
  C      -0.419559     -2.777643     10.031459
  C      -1.110454     -3.354706      8.795169
  C      -0.449853     -4.606765      8.163641
  C      -0.521408     -5.795090      9.133231
  C       1.034482     -4.306012      7.880510
  C      -1.074266     -4.923557      6.771172
  C      -2.490020     -5.534727      6.536507
  C      -3.588759     -4.777631      7.274464
  C      -2.586025     -7.015632      6.965504
  H       1.174104      1.075147      1.132587
  H       2.230812      0.163980      2.222068
  H       2.120616     -0.293209      0.515383
  H       0.817671     -1.868428      1.994812
  H      -0.093866     -0.514063      2.648298
  H      -2.229185      0.095476     -0.348259
  H      -1.698999      0.793503      1.195261
  H      -0.658541      0.910697     -0.235052
  H       0.561585     -2.527292     -0.442796
  H       0.653390     -0.867514     -1.084169
  H      -0.783829     -1.858133     -1.395772
  H      -2.478559     -2.114164      0.206077
  H      -1.228819     -3.158052      0.889566
  H      -1.203175     -1.679116      4.059164
  H      -0.662423     -3.132103      3.177671
  H      -2.034062     -3.211175      4.278215
  H      -3.925198     -1.018334      3.456819
  H      -2.508405     -0.124973      2.894943
  H      -3.785773     -0.586645      1.739530
  H      -6.499610     -2.517952      0.134285
  H      -8.223738     -2.856897     -0.095035
  H      -7.699971     -1.694741      1.140993
  H      -6.522298     -3.534333      2.395209
  H      -6.996488     -4.698753      1.175312
  H      -9.691531     -2.234127      2.352414
  H      -9.994739     -3.136380      3.849756
  H      -8.471342     -2.249912      3.636772
  H     -10.573434     -4.997400      2.073091
  H      -9.277026     -5.612997      1.019662
  H      -9.952711     -3.985684      0.753956
  H      -8.227706     -6.185243      2.965630
  H      -9.277210     -5.368072      4.097835
  H      -6.624811     -6.485406      6.269079
  H      -7.675573     -7.317539      5.090878
  H      -8.366590     -6.116728      6.194772
  H      -8.330088     -3.803369      5.751833
  H      -6.654256     -4.003113      6.315641
  H      -6.969675     -3.037819      4.877711
  H      -0.299806     -3.530162     10.825090
  H       0.576581     -2.373779      9.803040
  H      -1.016273     -1.955390     10.452495
  H      -1.172186     -2.573518      8.018027
  H      -2.147818     -3.598819      9.061237
  H      -0.170321     -6.720345      8.653079
  H      -1.544670     -5.967766      9.494912
  H       0.114468     -5.619598     10.013265
  H       1.517356     -5.168008      7.395812
  H       1.587733     -4.090884      8.805256
  H       1.140869     -3.438800      7.209889
  H      -0.361394     -5.594663      6.264183
  H      -1.060110     -3.981090      6.199106
  H      -3.570273     -5.019072      8.345488
  H      -3.475953     -3.695149      7.160313
  H      -4.572866     -5.074018      6.879509
  H      -3.507123     -7.452143      6.551934
  H      -1.732537     -7.614800      6.619158
  H      -2.627004     -7.112111      8.057071
  N      -4.624890     -2.814777      5.114069
  H      -4.840911     -1.910637      4.697735
  H      -4.823206     -2.776370      6.109910
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.410407833707
  N      -3.564139     -3.341079      2.326384
  C      -3.698515     -4.197909      1.151544
  C      -2.993732     -5.532020      1.364749
  N      -3.586167     -6.168935      2.562311
  C      -4.858023     -6.840482      2.256106
  C      -5.727951     -6.797776      3.485961
  N      -5.838518     -5.420108      3.977057
  Mo     -4.080236     -4.414807      4.000961
  N      -2.738726     -5.451012      5.072178
  C      -1.821926     -6.229407      4.239050
  C      -2.634451     -7.058393      3.258123
  H      -1.202092     -6.917188      4.834614
  H      -1.112913     -5.577494      3.692288
  H      -3.210180     -7.807376      3.819268
  H      -1.995963     -7.587845      2.526205
  H      -6.707726     -7.218095      3.207216
  H      -5.322627     -7.474194      4.265963
  H      -5.355512     -6.287208      1.448286
  H      -4.681381     -7.874783      1.904159
  H      -3.334492     -3.737770      0.223074
  H      -4.771132     -4.389203      0.975042
  H      -1.928753     -5.347920      1.568352
  H      -3.070465     -6.206457      0.488879
  C       1.533812      0.063520      1.365874
  C       0.389021     -0.886611      1.723651
  C      -0.692805     -1.083244      0.639168
  C      -1.368626      0.259950      0.304407
  C      -0.035821     -1.601985     -0.656674
  C      -1.740479     -2.185384      1.009475
  C      -2.501544     -2.261862      2.359767
  C      -1.520166     -2.589102      3.513557
  C      -3.213183     -0.925139      2.631574
  C      -7.480612     -2.642864      0.642619
  C      -7.339557     -3.751089      1.685225
  C      -8.615451     -4.118331      2.470962
  C      -9.246118     -2.864855      3.106982
  C      -9.661142     -4.715095      1.507136
  C      -8.336810     -5.237917      3.516675
  C      -7.194413     -5.189142      4.584814
  C      -7.492355     -6.332193      5.591507
  C      -7.287656     -3.902009      5.397541
  C      -0.430753     -2.802972     10.068352
  C      -1.111280     -3.367231      8.819365
  C      -0.442473     -4.608785      8.176477
  C      -0.501965     -5.806060      9.136348
  C       1.039212     -4.294154      7.892246
  C      -1.067420     -4.917144      6.782348
  C      -2.478080     -5.538113      6.540055
  C      -3.584477     -4.792741      7.283188
  C      -2.567801     -7.021667      6.968084
  H       1.171467      1.074834      1.131074
  H       2.229438      0.154168      2.212859
  H       2.114480     -0.292202      0.502829
  H       0.811627     -1.873039      1.977758
  H      -0.095166     -0.519061      2.640263
  H      -2.239602      0.103272     -0.349670
  H      -1.713136      0.791542      1.200060
  H      -0.671019      0.922072     -0.228450
  H       0.545009     -2.518006     -0.466574
  H       0.637533     -0.853304     -1.096860
  H      -0.803459     -1.839375     -1.409521
  H      -2.488301     -2.109691      0.204472
  H      -1.231779     -3.155743      0.874416
  H      -1.161041     -1.686414      4.026115
  H      -0.646247     -3.148877      3.151332
  H      -2.004630     -3.216073      4.279156
  H      -3.888224     -1.018777      3.486193
  H      -2.495918     -0.125721      2.866730
  H      -3.807010     -0.615425      1.760013
  H      -6.523253     -2.490095      0.122136
  H      -8.236457     -2.876074     -0.122028
  H      -7.756159     -1.683538      1.104088
  H      -6.550065     -3.472403      2.396924
  H      -6.977928     -4.669018      1.189793
  H      -9.716763     -2.235624      2.337470
  H     -10.028865     -3.149742      3.826262
  H      -8.511022     -2.246312      3.636252
  H     -10.569815     -5.012788      2.053531
  H      -9.263836     -5.607684      0.999395
  H      -9.959962     -3.987613      0.739019
  H      -8.216474     -6.176012      2.950579
  H      -9.276913     -5.370359      4.080934
  H      -6.642374     -6.449403      6.280062
  H      -7.679054     -7.297441      5.101102
  H      -8.384848     -6.085350      6.184488
  H      -8.330623     -3.761298      5.716851
  H      -6.662014     -3.972199      6.296917
  H      -6.955667     -3.023960      4.840005
  H      -0.318141     -3.564506     10.854448
  H       0.567115     -2.396492      9.851995
  H      -1.032279     -1.985380     10.491793
  H      -1.169691     -2.575659      8.052412
  H      -2.149777     -3.617531      9.075574
  H      -0.140746     -6.723235      8.647951
  H      -1.523861     -5.991882      9.495831
  H       0.131857     -5.630609     10.017922
  H       1.528365     -5.149688      7.402122
  H       1.592058     -4.079557      8.817576
  H       1.136422     -3.422451      7.225882
  H      -0.348952     -5.576102      6.267039
  H      -1.062649     -3.968231      6.220510
  H      -3.556361     -5.031606      8.354583
  H      -3.481089     -3.709387      7.166547
  H      -4.566327     -5.101698      6.892107
  H      -3.493362     -7.456869      6.562651
  H      -1.717984     -7.621893      6.615148
  H      -2.599279     -7.117964      8.059980
  N      -4.599221     -2.815120      5.120986
  H      -4.788468     -1.902589      4.711089
  H      -4.856579     -2.788630      6.104122
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.411498476365
  N      -3.546045     -3.339967      2.351213
  C      -3.708803     -4.183045      1.167066
  C      -3.010200     -5.523923      1.364909
  N      -3.593997     -6.162888      2.568500
  C      -4.865431     -6.842931      2.271921
  C      -5.727957     -6.798140      3.510793
  N      -5.840614     -5.414090      3.995607
  Mo     -4.077212     -4.414166      4.012667
  N      -2.725137     -5.442407      5.081746
  C      -1.811364     -6.214611      4.233058
  C      -2.630684     -7.048733      3.260155
  H      -1.176342     -6.900141      4.815782
  H      -1.113978     -5.557495      3.678422
  H      -3.197711     -7.796559      3.831801
  H      -1.997629     -7.581399      2.525902
  H      -6.705952     -7.227372      3.240653
  H      -5.311384     -7.468607      4.289367
  H      -5.372582     -6.295446      1.465666
  H      -4.687579     -7.877757      1.923077
  H      -3.350985     -3.722162      0.236377
  H      -4.784151     -4.367939      1.000039
  H      -1.941655     -5.347864      1.555002
  H      -3.102040     -6.191109      0.485110
  C       1.522813      0.087696      1.286944
  C       0.384196     -0.857691      1.677716
  C      -0.711700     -1.076583      0.612292
  C      -1.398217      0.257787      0.263398
  C      -0.069613     -1.611086     -0.684994
  C      -1.748594     -2.179658      1.011374
  C      -2.492031     -2.256493      2.374410
  C      -1.496924     -2.588577      3.516248
  C      -3.194703     -0.916975      2.654608
  C      -7.441010     -2.661818      0.628256
  C      -7.312701     -3.751159      1.692913
  C      -8.600489     -4.114878      2.459221
  C      -9.234165     -2.859201      3.088758
  C      -9.636430     -4.710764      1.484182
  C      -8.335690     -5.231638      3.509932
  C      -7.204818     -5.175631      4.588539
  C      -7.515924     -6.303408      5.607611
  C      -7.302158     -3.875724      5.380498
  C      -0.466267     -2.853643     10.129096
  C      -1.128102     -3.398328      8.860697
  C      -0.443685     -4.621965      8.200881
  C      -0.489669     -5.834344      9.142610
  C       1.034685     -4.285688      7.922587
  C      -1.064341     -4.915012      6.801887
  C      -2.466477     -5.549399      6.546339
  C      -3.585903     -4.824214      7.294630
  C      -2.543106     -7.039381      6.956579
  H       1.154384      1.093786      1.039138
  H       2.228971      0.193884      2.123391
  H       2.091954     -0.283477      0.422665
  H       0.811703     -1.838422      1.944917
  H      -0.088057     -0.472363      2.593181
  H      -2.272424      0.085556     -0.382616
  H      -1.739861      0.800978      1.153113
  H      -0.707842      0.915656     -0.284208
  H       0.516450     -2.522604     -0.489026
  H       0.595825     -0.865841     -1.143051
  H      -0.846115     -1.861066     -1.424645
  H      -2.508948     -2.114908      0.217049
  H      -1.238066     -3.149255      0.876581
  H      -1.116434     -1.684214      4.010361
  H      -0.634185     -3.157411      3.141351
  H      -1.976966     -3.205678      4.294479
  H      -3.840869     -0.997071      3.532332
  H      -2.470858     -0.114558      2.853508
  H      -3.817941     -0.622710      1.798212
  H      -6.474242     -2.509970      0.125400
  H      -8.178793     -2.916233     -0.146934
  H      -7.734575     -1.697544      1.068043
  H      -6.541817     -3.451004      2.417242
  H      -6.932915     -4.674706      1.222537
  H      -9.685354     -2.224276      2.312274
  H     -10.033134     -3.142263      3.791076
  H      -8.504195     -2.248353      3.634827
  H     -10.549980     -5.008544      2.022357
  H      -9.234581     -5.603380      0.979568
  H      -9.927827     -3.982477      0.714011
  H      -8.207570     -6.171456      2.948366
  H      -9.281652     -5.361521      4.065014
  H      -6.675126     -6.408949      6.309314
  H      -7.693399     -7.276406      5.129348
  H      -8.417376     -6.049682      6.184307
  H      -8.348313     -3.721279      5.682269
  H      -6.690940     -3.937039      6.290608
  H      -6.955375     -3.010657      4.810157
  H      -0.362570     -3.628834     10.902952
  H       0.533104     -2.440461      9.932896
  H      -1.077018     -2.045284     10.557152
  H      -1.182959     -2.591499      8.109445
  H      -2.167862     -3.660362      9.100072
  H      -0.114760     -6.738902      8.640910
  H      -1.510130     -6.038831      9.496348
  H       0.139614     -5.662988     10.028239
  H       1.535090     -5.129686      7.423725
  H       1.583311     -4.074853      8.851454
  H       1.121440     -3.405382      7.266029
  H      -0.337185     -5.555330      6.275048
  H      -1.071844     -3.956357      6.256531
  H      -3.552601     -5.068248      8.364699
  H      -3.497684     -3.738398      7.181880
  H      -4.562459     -5.146184      6.900570
  H      -3.470633     -7.473410      6.554148
  H      -1.693776     -7.632071      6.589369
  H      -2.564774     -7.147525      8.047570
  N      -4.576415     -2.814478      5.151135
  H      -4.748395     -1.892966      4.754035
  H      -4.886172     -2.805461      6.119968
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.412358193998
  N      -3.518726     -3.355372      2.347310
  C      -3.700503     -4.195803      1.160795
  C      -3.012925     -5.543768      1.357924
  N      -3.594117     -6.170368      2.570245
  C      -4.864580     -6.857710      2.282227
  C      -5.724513     -6.803951      3.524749
  N      -5.841216     -5.413807      3.998398
  Mo     -4.074601     -4.415062      4.004630
  N      -2.716511     -5.428730      5.082353
  C      -1.804053     -6.202748      4.230162
  C      -2.626174     -7.048757      3.268417
  H      -1.157760     -6.879743      4.810793
  H      -1.116567     -5.543942      3.666462
  H      -3.191334     -7.788931      3.851583
  H      -1.996591     -7.590554      2.538445
  H      -6.700701     -7.242167      3.264229
  H      -5.298707     -7.463623      4.306660
  H      -5.375093     -6.318676      1.472565
  H      -4.684120     -7.894878      1.943233
  H      -3.343375     -3.741533      0.227417
  H      -4.777320     -4.373069      0.999566
  H      -1.941302     -5.378184      1.537828
  H      -3.119349     -6.213447      0.482318
  C       1.527495      0.095900      1.288726
  C       0.387444     -0.850399      1.673479
  C      -0.700979     -1.073709      0.601595
  C      -1.393044      0.256857      0.249699
  C      -0.050512     -1.605143     -0.693068
  C      -1.733705     -2.180410      0.997538
  C      -2.475112     -2.262403      2.362162
  C      -1.472686     -2.587172      3.499568
  C      -3.179706     -0.925504      2.643913
  C      -7.476348     -2.642548      0.635304
  C      -7.332659     -3.724354      1.705841
  C      -8.616739     -4.109388      2.466704
  C      -9.269245     -2.865328      3.100459
  C      -9.643114     -4.712892      1.486813
  C      -8.338781     -5.229351      3.510752
  C      -7.206310     -5.173047      4.588048
  C      -7.517267     -6.298601      5.607910
  C      -7.294240     -3.872445      5.379583
  C      -0.483526     -2.873892     10.154797
  C      -1.133746     -3.403859      8.874081
  C      -0.445933     -4.621741      8.208133
  C      -0.487581     -5.839077      9.143371
  C       1.031151     -4.278950      7.931544
  C      -1.066036     -4.907406      6.807534
  C      -2.464151     -5.546867      6.545170
  C      -3.591125     -4.831574      7.293578
  C      -2.534885     -7.039514      6.943462
  H       1.158539      1.100491      1.036454
  H       2.227138      0.204371      2.130113
  H       2.102559     -0.276821      0.429391
  H       0.814061     -1.829741      1.946126
  H      -0.091914     -0.462882      2.584584
  H      -2.258627      0.079983     -0.406471
  H      -1.748437      0.795551      1.136831
  H      -0.701177      0.920665     -0.288425
  H       0.536884     -2.515135     -0.494732
  H       0.615177     -0.857438     -1.146295
  H      -0.822422     -1.856302     -1.436818
  H      -2.494901     -2.117064      0.204704
  H      -1.220478     -3.148252      0.861793
  H      -1.075793     -1.678976      3.973428
  H      -0.619417     -3.168014      3.121012
  H      -1.950676     -3.188598      4.289739
  H      -3.802209     -0.996364      3.540548
  H      -2.456083     -0.116773      2.812765
  H      -3.827035     -0.649290      1.799499
  H      -6.509814     -2.473480      0.138221
  H      -8.203602     -2.916683     -0.142705
  H      -7.792701     -1.683031      1.069170
  H      -6.572432     -3.405054      2.433626
  H      -6.933024     -4.642297      1.241846
  H      -9.720446     -2.230680      2.323908
  H     -10.071715     -3.161886      3.793034
  H      -8.550975     -2.250676      3.656439
  H     -10.550693     -5.030020      2.023572
  H      -9.227643     -5.594395      0.973979
  H      -9.947130     -3.982670      0.723717
  H      -8.203311     -6.164063      2.942606
  H      -9.282322     -5.370798      4.067034
  H      -6.677983     -6.400746      6.311759
  H      -7.690086     -7.273075      5.131167
  H      -8.421028     -6.046789      6.181687
  H      -8.339338     -3.705599      5.676744
  H      -6.689017     -3.941274      6.293365
  H      -6.934536     -3.012824      4.809013
  H      -0.395124     -3.656053     10.923195
  H       0.520828     -2.466276      9.973629
  H      -1.094180     -2.064704     10.581030
  H      -1.179249     -2.588974      8.131137
  H      -2.176232     -3.665620      9.100444
  H      -0.109148     -6.739269      8.636828
  H      -1.507120     -6.049038      9.495990
  H       0.140895     -5.669257     10.029653
  H       1.535365     -5.120327      7.432467
  H       1.577977     -4.066749      8.861026
  H       1.114301     -3.397872      7.275875
  H      -0.336256     -5.539348      6.273913
  H      -1.078647     -3.944560      6.269776
  H      -3.558395     -5.079577      8.362671
  H      -3.510004     -3.745134      7.182376
  H      -4.563856     -5.158576      6.894530
  H      -3.465144     -7.470790      6.544763
  H      -1.688012     -7.628233      6.564426
  H      -2.548160     -7.155124      8.033555
  N      -4.562914     -2.805298      5.139556
  H      -4.719719     -1.880623      4.741803
  H      -4.934699     -2.803814      6.086665
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.413167247260
  N      -3.497849     -3.360491      2.362777
  C      -3.699743     -4.188133      1.169324
  C      -3.026280     -5.545893      1.354178
  N      -3.600809     -6.166972      2.572488
  C      -4.871224     -6.857904      2.291341
  C      -5.725555     -6.807074      3.538134
  N      -5.845052     -5.417633      4.016006
  Mo     -4.076646     -4.415526      4.011863
  N      -2.709650     -5.421276      5.083406
  C      -1.801808     -6.192285      4.221432
  C      -2.628089     -7.043408      3.268043
  H      -1.142070     -6.861958      4.794676
  H      -1.128023     -5.526346      3.650355
  H      -3.191494     -7.779673      3.857759
  H      -2.003976     -7.588508      2.536212
  H      -6.701627     -7.248578      3.283755
  H      -5.290881     -7.464642      4.316643
  H      -5.385787     -6.318746      1.484336
  H      -4.688879     -7.894470      1.952055
  H      -3.342360     -3.731370      0.237520
  H      -4.779353     -4.352350      1.014453
  H      -1.950526     -5.394723      1.521268
  H      -3.152649     -6.212940      0.479818
  C       1.522786      0.111713      1.258251
  C       0.385404     -0.831971      1.657206
  C      -0.706586     -1.068378      0.591480
  C      -1.407654      0.255884      0.233694
  C      -0.059273     -1.604930     -0.702644
  C      -1.731777     -2.177415      0.999006
  C      -2.462839     -2.259132      2.369222
  C      -1.452062     -2.576550      3.500742
  C      -3.171605     -0.926703      2.656257
  C      -7.452481     -2.653778      0.633567
  C      -7.317347     -3.732293      1.708835
  C      -8.606773     -4.110679      2.464738
  C      -9.253660     -2.864044      3.098832
  C      -9.633200     -4.706084      1.480252
  C      -8.338243     -5.232903      3.508753
  C      -7.214038     -5.176510      4.593618
  C      -7.532680     -6.298172      5.614636
  C      -7.301340     -3.873535      5.380873
  C      -0.500014     -2.890910     10.169838
  C      -1.135271     -3.409745      8.877164
  C      -0.446647     -4.628503      8.213947
  C      -0.494208     -5.846177      9.148270
  C       1.031802     -4.287780      7.942738
  C      -1.063269     -4.910903      6.811553
  C      -2.460830     -5.549647      6.545480
  C      -3.589330     -4.834387      7.292114
  C      -2.533495     -7.041912      6.941144
  H       1.151097      1.112697      0.995963
  H       2.224931      0.230559      2.096099
  H       2.095237     -0.270173      0.401294
  H       0.814060     -1.807653      1.939188
  H      -0.091505     -0.434420      2.565437
  H      -2.271203      0.070196     -0.422839
  H      -1.767958      0.796456      1.117758
  H      -0.719741      0.922174     -0.306452
  H       0.532306     -2.511629     -0.501578
  H       0.601656     -0.857349     -1.162854
  H      -0.833533     -1.863076     -1.441479
  H      -2.500079     -2.120240      0.212742
  H      -1.216742     -3.144197      0.862583
  H      -1.038935     -1.666850      3.956964
  H      -0.609826     -3.171750      3.118684
  H      -1.928250     -3.162240      4.302149
  H      -3.764023     -0.991119      3.574159
  H      -2.449789     -0.110797      2.794116
  H      -3.847568     -0.666909      1.829162
  H      -6.482866     -2.488681      0.141143
  H      -8.175982     -2.929865     -0.147216
  H      -7.769319     -1.692125      1.062266
  H      -6.559118     -3.413800      2.438813
  H      -6.919926     -4.653051      1.248941
  H      -9.691242     -2.221594      2.320858
  H     -10.065974     -3.155769      3.781961
  H      -8.534659     -2.259370      3.664511
  H     -10.541490     -5.024409      2.015074
  H      -9.219498     -5.585525      0.962476
  H      -9.935691     -3.970940      0.721320
  H      -8.198387     -6.166632      2.939847
  H      -9.285582     -5.374244      4.058716
  H      -6.700006     -6.396482      6.326857
  H      -7.699373     -7.275054      5.140606
  H      -8.442332     -6.045873      6.178880
  H      -8.347894     -3.697514      5.667043
  H      -6.707535     -3.945768      6.302375
  H      -6.929040     -3.018674      4.811153
  H      -0.434412     -3.675982     10.937484
  H       0.512131     -2.495176     10.006404
  H      -1.107822     -2.075167     10.587557
  H      -1.164972     -2.590833      8.137894
  H      -2.182635     -3.665656      9.087204
  H      -0.115824     -6.746854      8.642593
  H      -1.515430     -6.054221      9.497433
  H       0.131455     -5.677634     10.036766
  H       1.537862     -5.131783      7.449983
  H       1.574545     -4.071431      8.873668
  H       1.118214     -3.409895      7.283274
  H      -0.333300     -5.541373      6.276206
  H      -1.074947     -3.946890      6.275800
  H      -3.557658     -5.081272      8.361666
  H      -3.511678     -3.748163      7.176049
  H      -4.560767     -5.163277      6.891364
  H      -3.468423     -7.469352      6.549116
  H      -1.691871     -7.632332      6.554005
  H      -2.538670     -7.158328      8.031265
  N      -4.553833     -2.803912      5.151350
  H      -4.701319     -1.876073      4.756774
  H      -4.981490     -2.815855      6.074751
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.413985704152
  N      -3.468025     -3.364262      2.374688
  C      -3.686999     -4.177974      1.174922
  C      -3.031468     -5.546131      1.347486
  N      -3.601352     -6.161085      2.570180
  C      -4.872804     -6.852967      2.293678
  C      -5.722024     -6.810282      3.543705
  N      -5.846272     -5.424987      4.031835
  Mo     -4.077874     -4.414534      4.017110
  N      -2.702973     -5.414039      5.077743
  C      -1.798863     -6.184256      4.211213
  C      -2.627345     -7.037864      3.263809
  H      -1.130403     -6.846763      4.782382
  H      -1.136183     -5.511701      3.635199
  H      -3.192315     -7.770367      3.856563
  H      -2.007619     -7.585219      2.530207
  H      -6.698148     -7.253331      3.293142
  H      -5.279758     -7.468668      4.317525
  H      -5.389666     -6.309615      1.491008
  H      -4.688718     -7.887889      1.950095
  H      -3.326248     -3.717451      0.246854
  H      -4.769701     -4.325369      1.024830
  H      -1.951607     -5.411867      1.502491
  H      -3.179060     -6.210646      0.475121
  C       1.536225      0.124950      1.209849
  C       0.402183     -0.812248      1.632207
  C      -0.696912     -1.065507      0.577122
  C      -1.405434      0.251977      0.209741
  C      -0.055655     -1.612260     -0.715352
  C      -1.716100     -2.174749      1.000224
  C      -2.439929     -2.252899      2.373921
  C      -1.426010     -2.558187      3.504190
  C      -3.157668     -0.926784      2.663845
  C      -7.454154     -2.648134      0.650214
  C      -7.317158     -3.728487      1.723295
  C      -8.606881     -4.112048      2.477115
  C      -9.255240     -2.869918      3.117384
  C      -9.631124     -4.703112      1.487837
  C      -8.337659     -5.239794      3.515051
  C      -7.216060     -5.186928      4.602114
  C      -7.538034     -6.310865      5.619620
  C      -7.300230     -3.886218      5.393411
  C      -0.531423     -2.900181     10.185528
  C      -1.151028     -3.410196      8.882240
  C      -0.460331     -4.630594      8.223685
  C      -0.515455     -5.848104      9.157526
  C       1.019965     -4.291594      7.962158
  C      -1.068318     -4.910468      6.817053
  C      -2.462680     -5.553974      6.540569
  C      -3.599136     -4.848576      7.283575
  C      -2.529199     -7.048350      6.923091
  H       1.162393      1.120984      0.932525
  H       2.244021      0.258990      2.040516
  H       2.103132     -0.271546      0.355964
  H       0.832978     -1.783001      1.926927
  H      -0.068584     -0.399555      2.536620
  H      -2.268791      0.056973     -0.444280
  H      -1.767464      0.798190      1.089387
  H      -0.721866      0.917783     -0.336462
  H       0.540073     -2.515114     -0.509798
  H       0.599784     -0.867292     -1.187261
  H      -0.833943     -1.879789     -1.446462
  H      -2.490253     -2.124474      0.219474
  H      -1.200427     -3.141276      0.865321
  H      -0.998180     -1.647416      3.942950
  H      -0.595664     -3.172966      3.126522
  H      -1.905409     -3.123666      4.316347
  H      -3.720490     -0.987916      3.600469
  H      -2.440931     -0.102499      2.775467
  H      -3.859249     -0.681634      1.853935
  H      -6.484257     -2.478223      0.160004
  H      -8.174798     -2.925541     -0.132691
  H      -7.775575     -1.688483      1.079721
  H      -6.559232     -3.411663      2.453919
  H      -6.918885     -4.647215      1.260128
  H      -9.686667     -2.220402      2.341956
  H     -10.072578     -3.164397      3.793118
  H      -8.538513     -2.271377      3.692112
  H     -10.537145     -5.031096      2.020594
  H      -9.213840     -5.575460      0.961245
  H      -9.938501     -3.962629      0.736224
  H      -8.193955     -6.169177      2.940151
  H      -9.285635     -5.386928      4.062309
  H      -6.709100     -6.409650      6.336014
  H      -7.701578     -7.287307      5.143706
  H      -8.450853     -6.060846      6.179773
  H      -8.346169     -3.705664      5.678575
  H      -6.710246     -3.966138      6.317303
  H      -6.922722     -3.030852      4.827938
  H      -0.489074     -3.686081     10.953809
  H       0.488244     -2.517042     10.039986
  H      -1.135595     -2.076909     10.593503
  H      -1.165227     -2.589040      8.145168
  H      -2.202649     -3.660456      9.075912
  H      -0.136878     -6.749796      8.654074
  H      -1.538664     -6.053691      9.502241
  H       0.106219     -5.680904     10.048996
  H       1.529704     -5.138030      7.477501
  H       1.555810     -4.070449      8.895858
  H       1.111471     -3.417113      7.299057
  H      -0.333777     -5.535958      6.282283
  H      -1.080303     -3.944919      6.284461
  H      -3.571296     -5.097310      8.352772
  H      -3.534848     -3.761888      7.165017
  H      -4.565780     -5.185784      6.877561
  H      -3.464213     -7.476397      6.531854
  H      -1.687192     -7.630880      6.525123
  H      -2.528515     -7.174111      8.011994
  N      -4.550631     -2.796798      5.150023
  H      -4.687959     -1.867668      4.754324
  H      -5.022437     -2.819483      6.051961
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.414685028989
  N      -3.453161     -3.363388      2.391568
  C      -3.695164     -4.162671      1.187738
  C      -3.056144     -5.539963      1.342648
  N      -3.615710     -6.152825      2.570073
  C      -4.890357     -6.843818      2.302522
  C      -5.729657     -6.812907      3.558574
  N      -5.857384     -5.433503      4.060089
  Mo     -4.090327     -4.412184      4.030392
  N      -2.703968     -5.408060      5.067591
  C      -1.804839     -6.176958      4.196139
  C      -2.637988     -7.031596      3.256313
  H      -1.127660     -6.832037      4.765275
  H      -1.154328     -5.497925      3.613804
  H      -3.201414     -7.763110      3.851735
  H      -2.024251     -7.578322      2.517245
  H      -6.706816     -7.255634      3.311705
  H      -5.280412     -7.475472      4.325308
  H      -5.412793     -6.293595      1.508034
  H      -4.707189     -7.876157      1.949886
  H      -3.336586     -3.697668      0.261675
  H      -4.782164     -4.292869      1.048202
  H      -1.972034     -5.421162      1.480649
  H      -3.227683     -6.200100      0.471539
  C       1.548058      0.123103      1.202261
  C       0.411927     -0.808008      1.631787
  C      -0.692453     -1.059035      0.580851
  C      -1.402054      0.259626      0.220843
  C      -0.058150     -1.604091     -0.715569
  C      -1.711743     -2.166659      1.006536
  C      -2.428770     -2.242717      2.381617
  C      -1.410677     -2.534612      3.508524
  C      -3.151363     -0.920123      2.674524
  C      -7.416303     -2.680822      0.652971
  C      -7.296017     -3.754965      1.734007
  C      -8.595870     -4.126431      2.478214
  C      -9.242603     -2.877431      3.105220
  C      -9.612959     -4.718130      1.481773
  C      -8.342128     -5.250067      3.524326
  C      -7.228914     -5.196200      4.619283
  C      -7.559218     -6.318542      5.636941
  C      -7.315970     -3.894211      5.408323
  C      -0.534026     -2.897394     10.170966
  C      -1.145137     -3.403592      8.862786
  C      -0.461107     -4.633525      8.214041
  C      -0.530661     -5.845669      9.153709
  C       1.022913     -4.308023      7.957035
  C      -1.066557     -4.914131      6.806795
  C      -2.464232     -5.552143      6.531905
  C      -3.596354     -4.844057      7.277008
  C      -2.532953     -7.046165      6.910882
  H       1.177722      1.119449      0.921288
  H       2.259431      0.258903      2.029649
  H       2.111113     -0.279090      0.348495
  H       0.839774     -1.779834      1.927422
  H      -0.053748     -0.390791      2.536871
  H      -2.265662      0.068420     -0.434035
  H      -1.764360      0.800365      1.103945
  H      -0.719630      0.929825     -0.321481
  H       0.537366     -2.508340     -0.515536
  H       0.595810     -0.859582     -1.190223
  H      -0.840779     -1.869004     -1.443091
  H      -2.489222     -2.112374      0.229581
  H      -1.199823     -3.134630      0.867791
  H      -0.966914     -1.622344      3.927207
  H      -0.594361     -3.172377      3.137715
  H      -1.893930     -3.076626      4.333009
  H      -3.683937     -0.977406      3.628575
  H      -2.437501     -0.089651      2.761461
  H      -3.876003     -0.684348      1.882623
  H      -6.440398     -2.518012      0.172091
  H      -8.129250     -2.959764     -0.136436
  H      -7.738142     -1.716561      1.071794
  H      -6.541936     -3.439982      2.469479
  H      -6.899730     -4.678970      1.279082
  H      -9.658979     -2.227026      2.322337
  H     -10.070868     -3.161917      3.771883
  H      -8.528666     -2.282272      3.686959
  H     -10.524409     -5.042829      2.007344
  H      -9.193073     -5.592803      0.961193
  H      -9.912616     -3.979396      0.725301
  H      -8.196459     -6.182057      2.954194
  H      -9.295765     -5.391553      4.063078
  H      -6.736761     -6.415990      6.360924
  H      -7.719394     -7.296089      5.162130
  H      -8.476916     -6.067377      6.188750
  H      -8.362161     -3.712902      5.692388
  H      -6.728486     -3.974435      6.334246
  H      -6.938313     -3.038626      4.843270
  H      -0.515637     -3.679139     10.944481
  H       0.494085     -2.532682     10.037685
  H      -1.128483     -2.061269     10.567061
  H      -1.142261     -2.585201      8.122573
  H      -2.201694     -3.641698      9.045207
  H      -0.159080     -6.753751      8.656632
  H      -1.556847     -6.039980      9.496729
  H       0.089723     -5.679923     10.046407
  H       1.529217     -5.162665      7.483190
  H       1.555771     -4.081403      8.891128
  H       1.124364     -3.440646      7.286075
  H      -0.334645     -5.544420      6.273920
  H      -1.073438     -3.950132      6.271729
  H      -3.564849     -5.088633      8.347093
  H      -3.538222     -3.757995      7.150356
  H      -4.564858     -5.184463      6.877144
  H      -3.472318     -7.471908      6.527378
  H      -1.695813     -7.628416      6.502410
  H      -2.522183     -7.175097      7.999341
  N      -4.556380     -2.784827      5.150388
  H      -4.683850     -1.856216      4.751181
  H      -5.055849     -2.815093      6.037097
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.415255747652
  N      -3.414990     -3.364632      2.401153
  C      -3.665673     -4.147695      1.191991
  C      -3.039185     -5.530800      1.334812
  N      -3.599017     -6.147402      2.558559
  C      -4.872034     -6.840792      2.287566
  C      -5.712182     -6.825726      3.543428
  N      -5.851789     -5.453928      4.059006
  Mo     -4.091702     -4.415963      4.029231
  N      -2.699608     -5.403041      5.052841
  C      -1.794758     -6.167275      4.185864
  C      -2.621138     -7.024874      3.245259
  H      -1.113874     -6.814606      4.758987
  H      -1.151245     -5.481716      3.603282
  H      -3.183406     -7.759311      3.838088
  H      -2.003528     -7.567836      2.506537
  H      -6.686432     -7.272900      3.291691
  H      -5.259954     -7.492363      4.305188
  H      -5.396549     -6.285545      1.497934
  H      -4.684964     -7.869495      1.925568
  H      -3.300889     -3.676918      0.271039
  H      -4.754219     -4.265067      1.050362
  H      -1.953406     -5.421543      1.467382
  H      -3.220897     -6.183864      0.460340
  C       1.578766      0.127457      1.157886
  C       0.441788     -0.790436      1.612747
  C      -0.662587     -1.068335      0.568301
  C      -1.375745      0.240299      0.180167
  C      -0.026152     -1.637292     -0.716497
  C      -1.679189     -2.172141      1.013450
  C      -2.398123     -2.235538      2.387606
  C      -1.386305     -2.511080      3.521003
  C      -3.130717     -0.915397      2.669448
  C      -7.475843     -2.620445      0.710717
  C      -7.330630     -3.718959      1.763596
  C      -8.618201     -4.126038      2.510156
  C      -9.276461     -2.900509      3.169449
  C      -9.634821     -4.709327      1.508063
  C      -8.341892     -5.270000      3.528962
  C      -7.222231     -5.230032      4.619054
  C      -7.546511     -6.370984      5.618638
  C      -7.309339     -3.941414      5.430559
  C      -0.569437     -2.880344     10.163329
  C      -1.164045     -3.387355      8.848270
  C      -0.484535     -4.630530      8.219497
  C      -0.578442     -5.833415      9.168806
  C       1.006009     -4.322440      7.979201
  C      -1.074898     -4.915967      6.806787
  C      -2.472923     -5.549193      6.520056
  C      -3.608920     -4.840271      7.257088
  C      -2.546939     -7.043730      6.895642
  H       1.209715      1.115424      0.847268
  H       2.289384      0.287525      1.981579
  H       2.143069     -0.299490      0.317102
  H       0.868965     -1.754203      1.934500
  H      -0.023391     -0.347925      2.505641
  H      -2.236026      0.033983     -0.474397
  H      -1.743368      0.795794      1.051547
  H      -0.694121      0.903322     -0.371906
  H       0.573113     -2.534770     -0.498374
  H       0.624516     -0.900369     -1.207162
  H      -0.807912     -1.920406     -1.438100
  H      -2.455720     -2.129644      0.234564
  H      -1.165500     -3.140989      0.887243
  H      -0.931426     -1.595061      3.917917
  H      -0.579923     -3.171524      3.168470
  H      -1.881335     -3.026031      4.354510
  H      -3.647310     -0.966215      3.632240
  H      -2.423162     -0.077716      2.738474
  H      -3.866473     -0.692563      1.884405
  H      -6.506524     -2.430548      0.226499
  H      -8.190365     -2.890867     -0.080111
  H      -7.809079     -1.671496      1.154780
  H      -6.573829     -3.412453      2.499966
  H      -6.926632     -4.625813      1.281912
  H      -9.704800     -2.236525      2.404716
  H     -10.097556     -3.210281      3.833695
  H      -8.566776     -2.310525      3.761489
  H     -10.536343     -5.061721      2.032809
  H      -9.205577     -5.563781      0.962276
  H      -9.953000     -3.957101      0.772766
  H      -8.190135     -6.187436      2.937102
  H      -9.290495     -5.434319      4.069740
  H      -6.722995     -6.476740      6.340148
  H      -7.702455     -7.340944      5.126927
  H      -8.464993     -6.133784      6.175228
  H      -8.353075     -3.768391      5.728290
  H      -6.712727     -4.035484      6.349545
  H      -6.941619     -3.074727      4.875704
  H      -0.581227     -3.654432     10.944611
  H       0.467806     -2.536061     10.047842
  H      -1.155331     -2.029377     10.540112
  H      -1.137136     -2.574884      8.102152
  H      -2.226592     -3.610629      9.013385
  H      -0.210771     -6.749934      8.684669
  H      -1.610662     -6.013466      9.501505
  H       0.033040     -5.666472     10.067384
  H       1.510852     -5.187500      7.523134
  H       1.527979     -4.088934      8.917679
  H       1.125050     -3.464501      7.299134
  H      -0.340085     -5.552370      6.285337
  H      -1.071452     -3.954849      6.266954
  H      -3.582702     -5.080584      8.328090
  H      -3.554781     -3.754743      7.124772
  H      -4.575263     -5.185081      6.854680
  H      -3.486150     -7.467239      6.509354
  H      -1.710026     -7.626195      6.487238
  H      -2.538523     -7.175615      7.983641
  N      -4.565238     -2.773011      5.124207
  H      -4.680352     -1.847376      4.716402
  H      -5.094371     -2.805735      5.993369
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.415784574881
  N      -3.401166     -3.364332      2.417452
  C      -3.675670     -4.132964      1.204448
  C      -3.055744     -5.520650      1.328598
  N      -3.605982     -6.143728      2.553040
  C      -4.879332     -6.839771      2.286649
  C      -5.715096     -6.835481      3.546627
  N      -5.859725     -5.466985      4.070703
  Mo     -4.104943     -4.419666      4.035300
  N      -2.700484     -5.396228      5.041264
  C      -1.793777     -6.155873      4.171935
  C      -2.620988     -7.018117      3.234608
  H      -1.106823     -6.798511      4.743246
  H      -1.157712     -5.466411      3.586014
  H      -3.175920     -7.756255      3.829738
  H      -2.003865     -7.557829      2.492982
  H      -6.687487     -7.286617      3.293701
  H      -5.258912     -7.505861      4.302691
  H      -5.410490     -6.281406      1.503431
  H      -4.692622     -7.865605      1.916098
  H      -3.318201     -3.658932      0.282436
  H      -4.766600     -4.242836      1.072024
  H      -1.967940     -5.417523      1.447555
  H      -3.251375     -6.165108      0.450572
  C       1.602453      0.109361      1.155343
  C       0.457383     -0.795610      1.615988
  C      -0.651058     -1.068183      0.574572
  C      -1.357866      0.244174      0.187510
  C      -0.021032     -1.640746     -0.711853
  C      -1.673226     -2.166598      1.021860
  C      -2.391856     -2.228280      2.396897
  C      -1.377947     -2.494359      3.529168
  C      -3.126409     -0.907751      2.674374
  C      -7.467140     -2.629411      0.725235
  C      -7.328690     -3.729743      1.777003
  C      -8.619961     -4.136740      2.516854
  C      -9.279213     -2.911361      3.175386
  C      -9.633363     -4.718116      1.510276
  C      -8.348643     -5.281844      3.535703
  C      -7.230580     -5.243717      4.627642
  C      -7.557844     -6.384577      5.626664
  C      -7.315747     -3.954545      5.438842
  C      -0.575596     -2.868341     10.152278
  C      -1.164934     -3.373768      8.834305
  C      -0.490683     -4.623742      8.213019
  C      -0.591532     -5.821666      9.167959
  C       1.002004     -4.323733      7.975457
  C      -1.078180     -4.911927      6.799309
  C      -2.474664     -5.547671      6.508588
  C      -3.614254     -4.847941      7.248780
  C      -2.543690     -7.045380      6.874073
  H       1.242221      1.098454      0.837880
  H       2.314156      0.268951      1.978243
  H       2.163539     -0.328000      0.317743
  H       0.876014     -1.761708      1.941934
  H      -0.002177     -0.344027      2.507333
  H      -2.217704      0.042917     -0.469287
  H      -1.725014      0.798947      1.059618
  H      -0.672491      0.905746     -0.361649
  H       0.574179     -2.541323     -0.495234
  H       0.632070     -0.907308     -1.204599
  H      -0.806219     -1.919934     -1.431262
  H      -2.448230     -2.118051      0.242200
  H      -1.165063     -3.138356      0.894848
  H      -0.906245     -1.575779      3.899546
  H      -0.584533     -3.176051      3.187694
  H      -1.878536     -2.981539      4.375492
  H      -3.622124     -0.947345      3.648701
  H      -2.422115     -0.065621      2.717867
  H      -3.878058     -0.698210      1.900806
  H      -6.494518     -2.437350      0.248407
  H      -8.175444     -2.899303     -0.071321
  H      -7.804768     -1.681505      1.168225
  H      -6.576554     -3.424112      2.518779
  H      -6.921597     -4.636017      1.296981
  H      -9.701896     -2.244182      2.410313
  H     -10.104544     -3.221401      3.834368
  H      -8.571658     -2.324486      3.773098
  H     -10.536273     -5.072150      2.031423
  H      -9.201846     -5.571085      0.963898
  H      -9.949694     -3.964324      0.775757
  H      -8.196222     -6.199574      2.944228
  H      -9.299320     -5.445152      4.073094
  H      -6.736145     -6.490166      6.350393
  H      -7.711671     -7.354189      5.133771
  H      -8.478134     -6.148059      6.180584
  H      -8.357000     -3.783127      5.745697
  H      -6.710222     -4.046001      6.352455
  H      -6.956072     -3.087825      4.878202
  H      -0.604755     -3.638242     10.937226
  H       0.467189     -2.538286     10.045060
  H      -1.153489     -2.007833     10.519732
  H      -1.126094     -2.563573      8.086218
  H      -2.230168     -3.587981      8.992361
  H      -0.226062     -6.741909      8.689226
  H      -1.625109     -5.996123      9.499380
  H       0.018668     -5.652590     10.067018
  H       1.504977     -5.194477      7.528251
  H       1.521453     -4.084578      8.913936
  H       1.126860     -3.471797      7.288916
  H      -0.340856     -5.547380      6.280488
  H      -1.074759     -3.951171      6.258967
  H      -3.580305     -5.085232      8.320124
  H      -3.571807     -3.762112      7.113336
  H      -4.579242     -5.204121      6.852915
  H      -3.484460     -7.468001      6.490626
  H      -1.708000     -7.623337      6.456416
  H      -2.528087     -7.185241      7.960956
  N      -4.569207     -2.762059      5.113602
  H      -4.667537     -1.836581      4.701994
  H      -5.107759     -2.789721      5.977418
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.416270023521
  N      -3.393827     -3.354341      2.430945
  C      -3.690028     -4.110390      1.215747
  C      -3.069330     -5.499395      1.321698
  N      -3.609448     -6.134267      2.544261
  C      -4.880959     -6.834126      2.279955
  C      -5.714707     -6.841463      3.542151
  N      -5.863989     -5.476789      4.073951
  Mo     -4.119854     -4.417446      4.037784
  N      -2.702637     -5.381773      5.027733
  C      -1.791242     -6.135374      4.158071
  C      -2.616705     -7.002797      3.220736
  H      -1.101384     -6.776078      4.728063
  H      -1.158731     -5.443713      3.571299
  H      -3.162075     -7.747754      3.816259
  H      -1.996740     -7.536563      2.476978
  H      -6.684577     -7.296860      3.285022
  H      -5.256778     -7.516826      4.292591
  H      -5.418933     -6.273874      1.502499
  H      -4.694321     -7.856703      1.900296
  H      -3.343573     -3.632770      0.290982
  H      -4.782302     -4.219324      1.091715
  H      -1.980785     -5.395513      1.430816
  H      -3.271498     -6.134309      0.437936
  C       1.631643      0.081730      1.154687
  C       0.474937     -0.806130      1.620047
  C      -0.633706     -1.076579      0.578788
  C      -1.329770      0.239016      0.183087
  C      -0.005935     -1.660795     -0.703777
  C      -1.665635     -2.165427      1.029796
  C      -2.392000     -2.215503      2.402842
  C      -1.380840     -2.470223      3.540041
  C      -3.124369     -0.888886      2.660496
  C      -7.475185     -2.629228      0.749508
  C      -7.335669     -3.732897      1.797409
  C      -8.627423     -4.150458      2.529803
  C      -9.298446     -2.931581      3.189570
  C      -9.633151     -4.735881      1.517827
  C      -8.353037     -5.296691      3.546500
  C      -7.233297     -5.259912      4.636862
  C      -7.554426     -6.407018      5.630487
  C      -7.315615     -3.974832      5.454761
  C      -0.591922     -2.872892     10.151407
  C      -1.169679     -3.369552      8.824833
  C      -0.496168     -4.620698      8.205167
  C      -0.607506     -5.821196      9.155978
  C       0.999500     -4.326756      7.976655
  C      -1.078178     -4.903836      6.788499
  C      -2.475281     -5.534322      6.495180
  C      -3.612435     -4.834550      7.239392
  C      -2.547546     -7.033295      6.858689
  H       1.283300      1.070765      0.823637
  H       2.340235      0.243831      1.979883
  H       2.193190     -0.370914      0.325453
  H       0.882097     -1.773535      1.956685
  H       0.018366     -0.340273      2.505795
  H      -2.187941      0.040610     -0.476883
  H      -1.697436      0.799178      1.051808
  H      -0.637372      0.893831     -0.365358
  H       0.583669     -2.563703     -0.481051
  H       0.652172     -0.934001     -1.199874
  H      -0.791865     -1.939484     -1.422614
  H      -2.434132     -2.115060      0.244010
  H      -1.163210     -3.141329      0.911374
  H      -0.894062     -1.547644      3.880042
  H      -0.598569     -3.173311      3.217482
  H      -1.889429     -2.924221      4.399821
  H      -3.610368     -0.905443      3.640639
  H      -2.420623     -0.045460      2.676243
  H      -3.883536     -0.696966      1.889451
  H      -6.500823     -2.427533      0.280154
  H      -8.176083     -2.901107     -0.053090
  H      -7.823186     -1.685914      1.194330
  H      -6.591037     -3.423742      2.545568
  H      -6.918097     -4.634602      1.317698
  H      -9.724391     -2.265409      2.425407
  H     -10.122888     -3.251219      3.845233
  H      -8.597785     -2.340675      3.791354
  H     -10.535896     -5.096846      2.034500
  H      -9.193553     -5.584829      0.971473
  H      -9.951109     -3.982265      0.783662
  H      -8.197626     -6.213391      2.953785
  H      -9.303671     -5.464195      4.082786
  H      -6.730358     -6.513148      6.351651
  H      -7.704064     -7.373981      5.130993
  H      -8.474712     -6.178071      6.187522
  H      -8.353571     -3.809987      5.776097
  H      -6.695301     -4.065730      6.358328
  H      -6.968789     -3.104436      4.891560
  H      -0.637662     -3.644490     10.933955
  H       0.455167     -2.552207     10.058174
  H      -1.166484     -2.008005     10.513940
  H      -1.118145     -2.556285      8.080726
  H      -2.238028     -3.578202      8.970656
  H      -0.239287     -6.740433      8.677206
  H      -1.644316     -5.995241      9.477819
  H      -0.004387     -5.656030     10.060562
  H       1.501609     -5.199655      7.532624
  H       1.513813     -4.089730      8.918529
  H       1.132166     -3.475249      7.290925
  H      -0.340552     -5.540972      6.272370
  H      -1.070283     -3.941985      6.250173
  H      -3.567046     -5.064079      8.312171
  H      -3.573022     -3.748969      7.098943
  H      -4.579614     -5.197558      6.855907
  H      -3.492002     -7.451130      6.479234
  H      -1.715949     -7.614497      6.437020
  H      -2.526798     -7.175067      7.945633
  N      -4.574299     -2.744375      5.095941
  H      -4.652390     -1.821018      4.676927
  H      -5.120054     -2.757266      5.955729
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.416671256043
  N      -3.395323     -3.345158      2.438886
  C      -3.703851     -4.090161      1.220189
  C      -3.077069     -5.478517      1.309858
  N      -3.610720     -6.128727      2.527383
  C      -4.878005     -6.833830      2.258635
  C      -5.715410     -6.855052      3.519021
  N      -5.870978     -5.495109      4.061388
  Mo     -4.140766     -4.421119      4.033173
  N      -2.713489     -5.375428      5.013294
  C      -1.794135     -6.121828      4.145516
  C      -2.612368     -6.991177      3.200866
  H      -1.105922     -6.764169      4.715636
  H      -1.160270     -5.427846      3.563459
  H      -3.150447     -7.745249      3.791650
  H      -1.985123     -7.515937      2.456614
  H      -6.681803     -7.313702      3.253046
  H      -5.258255     -7.536825      4.264149
  H      -5.419913     -6.271982      1.484857
  H      -4.688313     -7.852499      1.869927
  H      -3.368202     -3.606601      0.294037
  H      -4.796310     -4.203536      1.100850
  H      -1.988954     -5.369511      1.416699
  H      -3.277602     -6.104066      0.418919
  C       1.668101      0.045475      1.197487
  C       0.493247     -0.822534      1.655383
  C      -0.605138     -1.089239      0.602803
  C      -1.281649      0.231044      0.188207
  C       0.032925     -1.688586     -0.667943
  C      -1.653547     -2.166291      1.047395
  C      -2.402110     -2.204023      2.411290
  C      -1.402896     -2.445788      3.562303
  C      -3.136519     -0.872778      2.641783
  C      -7.502672     -2.615584      0.785622
  C      -7.356530     -3.735549      1.815080
  C      -8.643729     -4.165480      2.547881
  C      -9.314915     -2.957244      3.227841
  C      -9.652994     -4.741157      1.533734
  C      -8.362421     -5.321439      3.551083
  C      -7.238382     -5.290704      4.636178
  C      -7.547930     -6.448669      5.620368
  C      -7.318142     -4.013380      5.466233
  C      -0.570902     -2.833153     10.110183
  C      -1.155496     -3.337412      8.789261
  C      -0.499688     -4.605329      8.185157
  C      -0.621829     -5.791681      9.152582
  C       0.999234     -4.332094      7.951721
  C      -1.084862     -4.900574      6.771280
  C      -2.484626     -5.525887      6.480985
  C      -3.619934     -4.821909      7.224643
  C      -2.564133     -7.025309      6.844956
  H       1.337341      1.034617      0.848722
  H       2.364758      0.209288      2.032564
  H       2.237945     -0.423879      0.383205
  H       0.883357     -1.791588      2.007496
  H       0.031807     -0.340751      2.530316
  H      -2.132965      0.036573     -0.481887
  H      -1.655063      0.801492      1.047878
  H      -0.574559      0.874081     -0.355438
  H       0.612337     -2.594740     -0.431383
  H       0.703198     -0.970599     -1.160744
  H      -0.746350     -1.965924     -1.394543
  H      -2.407504     -2.114825      0.247931
  H      -1.156436     -3.146582      0.943327
  H      -0.906297     -1.519546      3.877696
  H      -0.627716     -3.167197      3.265285
  H      -1.924096     -2.867371      4.430715
  H      -3.628075     -0.866664      3.620001
  H      -2.434522     -0.028237      2.639514
  H      -3.893184     -0.699760      1.863443
  H      -6.530830     -2.404571      0.315031
  H      -8.207193     -2.875509     -0.018021
  H      -7.850195     -1.680362      1.247736
  H      -6.609717     -3.435821      2.565021
  H      -6.938653     -4.629039      1.320474
  H      -9.749928     -2.282997      2.475873
  H     -10.132252     -3.290133      3.885904
  H      -8.611930     -2.371194      3.832088
  H     -10.553416     -5.108403      2.050162
  H      -9.214307     -5.583895      0.976941
  H      -9.974302     -3.980009      0.808644
  H      -8.205785     -6.232727      2.950085
  H      -9.310612     -5.497082      4.089340
  H      -6.718906     -6.556858      6.335716
  H      -7.693524     -7.411165      5.111031
  H      -8.466560     -6.230847      6.184471
  H      -8.352394     -3.860174      5.805135
  H      -6.679844     -4.105197      6.356983
  H      -6.988277     -3.135549      4.904127
  H      -0.630274     -3.593841     10.902569
  H       0.481700     -2.531444     10.014310
  H      -1.131482     -1.954103     10.460521
  H      -1.091862     -2.533562      8.035743
  H      -2.226599     -3.528216      8.937678
  H      -0.261441     -6.720292      8.685876
  H      -1.659840     -5.952601      9.477072
  H      -0.016576     -5.619352     10.054510
  H       1.490718     -5.217381      7.520368
  H       1.516405     -4.087390      8.890162
  H       1.141479     -3.492221      7.253574
  H      -0.349724     -5.547062      6.263339
  H      -1.070087     -3.944203      6.223140
  H      -3.567222     -5.042295      8.299122
  H      -3.580037     -3.736838      7.078486
  H      -4.588803     -5.189609      6.851143
  H      -3.511516     -7.436737      6.465758
  H      -1.736133     -7.611950      6.423453
  H      -2.543372     -7.167743      7.931823
  N      -4.587952     -2.733682      5.068918
  H      -4.628924     -1.810773      4.644381
  H      -5.134620     -2.721750      5.928407
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.417102452892
  N      -3.403625     -3.326667      2.442996
  C      -3.723444     -4.060529      1.220942
  C      -3.088201     -5.447125      1.291848
  N      -3.612086     -6.113378      2.504811
  C      -4.874541     -6.824574      2.232975
  C      -5.713516     -6.860623      3.492041
  N      -5.873562     -5.506226      4.045970
  Mo     -4.158527     -4.417844      4.025987
  N      -2.719796     -5.365472      4.995422
  C      -1.795292     -6.101800      4.124981
  C      -2.606671     -6.969756      3.171740
  H      -1.108237     -6.748398      4.691804
  H      -1.160555     -5.403358      3.549498
  H      -3.137438     -7.733949      3.756322
  H      -1.973154     -7.483301      2.424853
  H      -6.677810     -7.320575      3.219873
  H      -5.255126     -7.548359      4.231107
  H      -5.420762     -6.261091      1.463252
  H      -4.680416     -7.839123      1.835625
  H      -3.401921     -3.567798      0.294120
  H      -4.816254     -4.180113      1.110361
  H      -2.000519     -5.332233      1.396343
  H      -3.287600     -6.063980      0.394700
  C       1.720279     -0.014042      1.235162
  C       0.523605     -0.854336      1.688507
  C      -0.566262     -1.114829      0.625846
  C      -1.215474      0.211927      0.188135
  C       0.078845     -1.736763     -0.630725
  C      -1.636901     -2.172827      1.065894
  C      -2.415300     -2.186363      2.415828
  C      -1.436061     -2.408817      3.588387
  C      -3.149741     -0.848025      2.604086
  C      -7.555049     -2.593976      0.827191
  C      -7.389482     -3.724560      1.841923
  C      -8.667988     -4.180848      2.573872
  C      -9.353498     -2.990546      3.271810
  C      -9.672985     -4.757422      1.556109
  C      -8.369067     -5.344522      3.562844
  C      -7.236835     -5.316020      4.638382
  C      -7.527765     -6.484750      5.614555
  C      -7.310750     -4.047000      5.481367
  C      -0.591412     -2.812115     10.086615
  C      -1.166469     -3.319414      8.762483
  C      -0.504943     -4.586566      8.163774
  C      -0.626232     -5.771753      9.132878
  C       0.993952     -4.309478      7.933587
  C      -1.086422     -4.887398      6.749649
  C      -2.483997     -5.516500      6.462250
  C      -3.617806     -4.816147      7.211522
  C      -2.558465     -7.016424      6.824919
  H       1.412525      0.975523      0.866948
  H       2.406653      0.149980      2.078656
  H       2.294273     -0.505078      0.436721
  H       0.891461     -1.825423      2.058392
  H       0.061179     -0.351841      2.551234
  H      -2.062209      0.023560     -0.489446
  H      -1.589026      0.799433      1.036267
  H      -0.490982      0.835943     -0.354609
  H       0.642151     -2.648701     -0.377957
  H       0.765730     -1.033241     -1.121501
  H      -0.694998     -2.009921     -1.364557
  H      -2.373063     -2.124287      0.250056
  H      -1.148651     -3.159590      0.984922
  H      -0.934878     -1.478457      3.883573
  H      -0.664059     -3.144961      3.322135
  H      -1.972020     -2.798180      4.462569
  H      -3.656689     -0.809513      3.574025
  H      -2.446660     -0.005151      2.584543
  H      -3.896585     -0.697767      1.811145
  H      -6.587896     -2.363205      0.356257
  H      -8.258867     -2.853044      0.022566
  H      -7.914110     -1.670065      1.303066
  H      -6.645141     -3.422604      2.593326
  H      -6.959700     -4.605891      1.335784
  H      -9.804806     -2.314733      2.530858
  H     -10.160221     -3.344794      3.931700
  H      -8.655593     -2.400479      3.877875
  H     -10.568312     -5.139445      2.070685
  H      -9.226001     -5.589884      0.990551
  H     -10.003806     -3.992880      0.838933
  H      -8.208472     -6.248732      2.952203
  H      -9.311677     -5.534288      4.106309
  H      -6.690865     -6.592796      6.320733
  H      -7.669964     -7.443476      5.097280
  H      -8.442543     -6.279202      6.189235
  H      -8.339792     -3.906023      5.840722
  H      -6.652396     -4.140722      6.357172
  H      -6.998713     -3.160986      4.922016
  H      -0.655270     -3.571609     10.879762
  H       0.461533     -2.509564      9.997494
  H      -1.155493     -1.933108     10.431280
  H      -1.099781     -2.515997      8.008702
  H      -2.238356     -3.511502      8.904735
  H      -0.257340     -6.698598      8.669262
  H      -1.665124     -5.939044      9.451301
  H      -0.027106     -5.594408     10.037891
  H       1.489049     -5.194783      7.506468
  H       1.507572     -4.060467      8.872824
  H       1.135809     -3.471334      7.233294
  H      -0.348473     -5.533413      6.245460
  H      -1.073103     -3.932550      6.198805
  H      -3.551696     -5.028520      8.287187
  H      -3.585626     -3.731492      7.060085
  H      -4.587512     -5.193542      6.851559
  H      -3.507449     -7.427817      6.449842
  H      -1.731804     -7.601320      6.398207
  H      -2.531319     -7.160511      7.911647
  N      -4.596147     -2.724932      5.050016
  H      -4.597105     -1.801359      4.625445
  H      -5.130840     -2.686916      5.916667
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.417723377492
  N      -3.429110     -3.303149      2.437064
  C      -3.749032     -4.031283      1.212064
  C      -3.101263     -5.413672      1.269342
  N      -3.616141     -6.093792      2.479006
  C      -4.871918     -6.813726      2.203798
  C      -5.711524     -6.863797      3.461062
  N      -5.875323     -5.514589      4.024960
  Mo     -4.178342     -4.409390      4.013900
  N      -2.729098     -5.353252      4.979242
  C      -1.800773     -6.078116      4.104013
  C      -2.603664     -6.942800      3.140459
  H      -1.115421     -6.730989      4.665928
  H      -1.164108     -5.374320      3.536882
  H      -3.128595     -7.716930      3.717643
  H      -1.962936     -7.444365      2.391525
  H      -6.674679     -7.324149      3.185755
  H      -5.249749     -7.554869      4.195098
  H      -5.422023     -6.250833      1.436183
  H      -4.669956     -7.824643      1.801121
  H      -3.441929     -3.527367      0.285740
  H      -4.841324     -4.162644      1.109576
  H      -2.014605     -5.290371      1.375478
  H      -3.295523     -6.026119      0.368349
  C       1.767718     -0.077747      1.308130
  C       0.544931     -0.888228      1.746152
  C      -0.525517     -1.144804      0.663071
  C      -1.139696      0.186985      0.190666
  C       0.138467     -1.795023     -0.569702
  C      -1.622797     -2.180803      1.090667
  C      -2.447137     -2.162979      2.415472
  C      -1.500558     -2.354923      3.620529
  C      -3.190023     -0.821575      2.543301
  C      -7.612568     -2.584516      0.856898
  C      -7.425055     -3.721738      1.860524
  C      -8.692985     -4.198116      2.598361
  C      -9.384894     -3.021752      3.314044
  C      -9.699433     -4.775012      1.582380
  C      -8.376076     -5.367592      3.574441
  C      -7.233953     -5.340099      4.637864
  C      -7.502035     -6.519250      5.606617
  C      -7.301288     -4.079342      5.493693
  C      -0.579347     -2.789523     10.054641
  C      -1.156110     -3.298361      8.731588
  C      -0.500409     -4.569926      8.136635
  C      -0.626245     -5.752705      9.108134
  C       0.999400     -4.299202      7.904553
  C      -1.084484     -4.874187      6.724337
  C      -2.482945     -5.503495      6.444413
  C      -3.611892     -4.801625      7.199438
  C      -2.554840     -7.002075      6.809809
  H       1.487791      0.911167      0.916562
  H       2.435644      0.087563      2.166033
  H       2.352216     -0.591992      0.532215
  H       0.885624     -1.860000      2.139370
  H       0.074118     -0.362968      2.590566
  H      -1.977252      0.003295     -0.499420
  H      -1.516800      0.798216      1.020367
  H      -0.392255      0.786164     -0.348840
  H       0.680743     -2.712433     -0.292065
  H       0.848343     -1.109178     -1.052658
  H      -0.622290     -2.065117     -1.318090
  H      -2.332531     -2.142970      0.251347
  H      -1.142231     -3.173352      1.044681
  H      -1.006120     -1.416857      3.902180
  H      -0.722858     -3.097239      3.391923
  H      -2.052953     -2.716879      4.495863
  H      -3.737415     -0.750258      3.489946
  H      -2.488659      0.022205      2.521722
  H      -3.908974     -0.699728      1.719845
  H      -6.652415     -2.339184      0.379355
  H      -8.321137     -2.843641      0.056468
  H      -7.977245     -1.669134      1.344965
  H      -6.677963     -3.417125      2.607919
  H      -6.989255     -4.593827      1.343498
  H      -9.852998     -2.344946      2.584333
  H     -10.179408     -3.391861      3.979900
  H      -8.686737     -2.428999      3.917135
  H     -10.589084     -5.166978      2.099445
  H      -9.249500     -5.600542      1.009057
  H     -10.039682     -4.008433      0.871920
  H      -8.214432     -6.265395      2.954904
  H      -9.311633     -5.569258      4.126013
  H      -6.655731     -6.625645      6.301718
  H      -7.641598     -7.475023      5.083117
  H      -8.411555     -6.325920      6.193617
  H      -8.324851     -3.951583      5.873116
  H      -6.623528     -4.175501      6.354294
  H      -7.006509     -3.184176      4.939689
  H      -0.646518     -3.546713     10.849685
  H       0.474885     -2.491636      9.964864
  H      -1.140183     -1.907292     10.396237
  H      -1.085459     -2.496974      7.975919
  H      -2.229100     -3.484148      8.874367
  H      -0.257209     -6.680556      8.646526
  H      -1.666194     -5.918935      9.423772
  H      -0.029204     -5.574590     10.014374
  H       1.490490     -5.187775      7.479581
  H       1.514681     -4.049795      8.842800
  H       1.144140     -3.463491      7.201928
  H      -0.347848     -5.522690      6.221340
  H      -1.070533     -3.921461      6.170122
  H      -3.535101     -5.007134      8.276021
  H      -3.583023     -3.717758      7.042304
  H      -4.583720     -5.183344      6.851090
  H      -3.506336     -7.412756      6.440406
  H      -1.730970     -7.587321      6.378176
  H      -2.520850     -7.144840      7.896739
  N      -4.611420     -2.717575      5.029618
  H      -4.568274     -1.795890      4.603245
  H      -5.135902     -2.646512      5.900771
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.418482195469
  N      -3.460923     -3.281881      2.422845
  C      -3.773180     -4.004748      1.193822
  C      -3.117596     -5.384459      1.241685
  N      -3.624275     -6.070496      2.452528
  C      -4.873813     -6.800845      2.178551
  C      -5.707549     -6.862112      3.437800
  N      -5.871718     -5.516806      4.009588
  Mo     -4.190321     -4.396289      4.000078
  N      -2.732362     -5.342635      4.966428
  C      -1.807110     -6.054977      4.078819
  C      -2.604489     -6.913544      3.107990
  H      -1.119467     -6.714188      4.630924
  H      -1.172327     -5.343065      3.518235
  H      -3.126202     -7.694225      3.679750
  H      -1.960254     -7.405509      2.355811
  H      -6.672493     -7.321299      3.168930
  H      -5.236134     -7.551750      4.167168
  H      -5.428771     -6.239971      1.412824
  H      -4.661920     -7.809249      1.774722
  H      -3.476734     -3.486681      0.271330
  H      -4.865141     -4.145273      1.100767
  H      -2.031063     -5.258193      1.348092
  H      -3.311522     -5.997306      0.341573
  C       1.795129     -0.119315      1.392857
  C       0.550888     -0.905888      1.814061
  C      -0.489309     -1.178321      0.705582
  C      -1.074946      0.147627      0.183200
  C       0.206845     -1.863190     -0.491033
  C      -1.606552     -2.195861      1.121736
  C      -2.486362     -2.140080      2.410423
  C      -1.584995     -2.287938      3.654826
  C      -3.248909     -0.804433      2.461210
  C      -7.669036     -2.589461      0.862641
  C      -7.457697     -3.722501      1.866937
  C      -8.713636     -4.207940      2.620134
  C      -9.402037     -3.036441      3.346753
  C      -9.728252     -4.787698      1.614337
  C      -8.379429     -5.378655      3.588928
  C      -7.226153     -5.350457      4.638654
  C      -7.475308     -6.533260      5.606343
  C      -7.282926     -4.092748      5.500273
  C      -0.566810     -2.782763     10.031654
  C      -1.144020     -3.291783      8.708660
  C      -0.488313     -4.562369      8.112522
  C      -0.611773     -5.746181      9.082794
  C       1.010501     -4.289477      7.877437
  C      -1.076024     -4.866157      6.701726
  C      -2.474899     -5.498619      6.427906
  C      -3.600040     -4.798444      7.189998
  C      -2.539915     -6.996184      6.791231
  H       1.537992      0.862066      0.968273
  H       2.437805      0.060840      2.266791
  H       2.397571     -0.658719      0.648532
  H       0.868348     -1.870748      2.241847
  H       0.061642     -0.354083      2.630333
  H      -1.897020     -0.044327     -0.522852
  H      -1.464344      0.787459      0.985340
  H      -0.306412      0.723001     -0.352534
  H       0.730596     -2.779302     -0.176811
  H       0.938771     -1.195031     -0.965444
  H      -0.532836     -2.141950     -1.256965
  H      -2.286125     -2.185526      0.257033
  H      -1.127869     -3.190102      1.125214
  H      -1.106064     -1.339392      3.927516
  H      -0.794844     -3.028878      3.467660
  H      -2.152663     -2.628828      4.528446
  H      -3.858426     -0.706610      3.367835
  H      -2.556185      0.046827      2.453762
  H      -3.921545     -0.718058      1.595209
  H      -6.717884     -2.338129      0.371000
  H      -8.386745     -2.856024      0.073186
  H      -8.034046     -1.676043      1.354130
  H      -6.702676     -3.409990      2.602681
  H      -7.022415     -4.592070      1.345183
  H      -9.882629     -2.360724      2.624083
  H     -10.186585     -3.410433      4.022002
  H      -8.698031     -2.442013      3.941038
  H     -10.610594     -5.183859      2.140716
  H      -9.281459     -5.611026      1.035578
  H     -10.079406     -4.022433      0.908104
  H      -8.221683     -6.272697      2.963456
  H      -9.306631     -5.586531      4.152233
  H      -6.620891     -6.636472      6.291664
  H      -7.616105     -7.489452      5.083901
  H      -8.379153     -6.344540      6.203477
  H      -8.301420     -3.969624      5.894433
  H      -6.592621     -4.193251      6.350458
  H      -6.996181     -3.192489      4.950241
  H      -0.632717     -3.540568     10.826074
  H       0.486868     -2.483504      9.940838
  H      -1.128714     -1.901422     10.373481
  H      -1.074010     -2.489916      7.953484
  H      -2.217141     -3.477084      8.852086
  H      -0.240925     -6.672368      8.619494
  H      -1.651272     -5.915564      9.398110
  H      -0.015245     -5.568078      9.989332
  H       1.501729     -5.177112      7.450738
  H       1.527962     -4.040213      8.814503
  H       1.152442     -3.453053      7.175190
  H      -0.340242     -5.512435      6.194343
  H      -1.065357     -3.913149      6.148556
  H      -3.517644     -5.002617      8.266531
  H      -3.577602     -3.715312      7.028299
  H      -4.572488     -5.182776      6.846100
  H      -3.492984     -7.408336      6.427475
  H      -1.717954     -7.576831      6.350112
  H      -2.497320     -7.140765      7.877460
  N      -4.618101     -2.712952      5.018152
  H      -4.534350     -1.794685      4.589002
  H      -5.128406     -2.607557      5.894583
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.419132673987
  N      -3.482298     -3.273174      2.414154
  C      -3.795067     -3.988127      1.182057
  C      -3.133841     -5.365887      1.220231
  N      -3.632645     -6.056211      2.432281
  C      -4.878808     -6.794372      2.158253
  C      -5.710493     -6.865615      3.417505
  N      -5.878703     -5.523963      3.998868
  Mo     -4.206650     -4.392251      3.990715
  N      -2.740157     -5.336098      4.952887
  C      -1.814922     -6.037557      4.058074
  C      -2.605883     -6.894577      3.083749
  H      -1.122168     -6.695902      4.605260
  H      -1.185936     -5.317514      3.500473
  H      -3.122797     -7.681449      3.651551
  H      -1.958251     -7.377965      2.328979
  H      -6.675884     -7.324659      3.150814
  H      -5.233080     -7.555250      4.142899
  H      -5.437394     -6.233673      1.395028
  H      -4.658993     -7.799923      1.751444
  H      -3.507739     -3.459041      0.262872
  H      -4.887339     -4.133132      1.098074
  H      -2.047172     -5.238164      1.322982
  H      -3.330884     -5.977997      0.320580
  C       1.810715     -0.135347      1.481758
  C       0.551962     -0.908360      1.884803
  C      -0.453272     -1.208442      0.751397
  C      -1.023106      0.104486      0.181354
  C       0.281021     -1.920164     -0.406587
  C      -1.582279     -2.216654      1.155238
  C      -2.512928     -2.127547      2.406458
  C      -1.658266     -2.230551      3.685130
  C      -3.290202     -0.799032      2.384921
  C      -7.707935     -2.590251      0.875819
  C      -7.485665     -3.725970      1.875224
  C      -8.734755     -4.215239      2.638058
  C      -9.415170     -3.047066      3.376846
  C      -9.758413     -4.790690      1.639166
  C      -8.390669     -5.390596      3.597380
  C      -7.229696     -5.365939      4.637663
  C      -7.466728     -6.555750      5.599411
  C      -7.281109     -4.113338      5.507570
  C      -0.532778     -2.766580      9.995854
  C      -1.119274     -3.275832      8.677036
  C      -0.473617     -4.551803      8.081256
  C      -0.596876     -5.732038      9.055725
  C       1.024937     -4.286616      7.836424
  C      -1.071281     -4.857228      6.674964
  C      -2.473025     -5.490159      6.411738
  C      -3.594163     -4.789230      7.178933
  C      -2.532458     -6.986677      6.777224
  H       1.569388      0.833853      1.021393
  H       2.425005      0.069030      2.370673
  H       2.436168     -0.696091      0.773094
  H       0.853020     -1.861662      2.348735
  H       0.038355     -0.333587      2.669365
  H      -1.825345     -0.103866     -0.542549
  H      -1.433916      0.763588      0.956948
  H      -0.239765      0.667643     -0.346044
  H       0.793635     -2.828883     -0.055186
  H       1.028412     -1.262658     -0.871507
  H      -0.433812     -2.215828     -1.189523
  H      -2.229423     -2.235512      0.266402
  H      -1.102234     -3.208844      1.207121
  H      -1.188935     -1.273280      3.943459
  H      -0.861611     -2.975579      3.546120
  H      -2.249035     -2.544199      4.553762
  H      -3.949949     -0.683878      3.254390
  H      -2.607372      0.060787      2.389157
  H      -3.920007     -0.743758      1.484835
  H      -6.761909     -2.336711      0.375632
  H      -8.432815     -2.855490      0.092679
  H      -8.069120     -1.678478      1.373122
  H      -6.723512     -3.415081      2.604304
  H      -7.054988     -4.593462      1.346067
  H      -9.902297     -2.367643      2.662087
  H     -10.193612     -3.422544      4.058331
  H      -8.704255     -2.456099      3.966388
  H     -10.635844     -5.188993      2.172123
  H      -9.317255     -5.611822      1.053045
  H     -10.116243     -4.022839      0.939205
  H      -8.237042     -6.280280      2.964576
  H      -9.312396     -5.603210      4.167762
  H      -6.607582     -6.659178      6.278624
  H      -7.607102     -7.509839      5.072869
  H      -8.367647     -6.373780      6.203116
  H      -8.295837     -3.995294      5.913124
  H      -6.582128     -4.218916      6.350039
  H      -7.001470     -3.207942      4.962365
  H      -0.600183     -3.521521     10.792844
  H       0.522367     -2.474350      9.899372
  H      -1.087426     -1.880543     10.337388
  H      -1.047722     -2.476671      7.919130
  H      -2.192780     -3.453867      8.825899
  H      -0.231668     -6.660950      8.593426
  H      -1.635487     -5.896833      9.376443
  H       0.004444     -5.553571      9.959029
  H       1.509710     -5.177902      7.409916
  H       1.549375     -4.036403      8.769365
  H       1.166397     -3.453246      7.130463
  H      -0.340009     -5.505613      6.163554
  H      -1.062622     -3.905586      6.119399
  H      -3.506239     -4.988539      8.255773
  H      -3.578669     -3.707205      7.009494
  H      -4.567488     -5.177715      6.841354
  H      -3.487581     -7.401365      6.421725
  H      -1.713188     -7.564821      6.327780
  H      -2.480006     -7.130555      7.863079
  N      -4.625523     -2.707214      5.004193
  H      -4.494776     -1.793559      4.575834
  H      -5.129896     -2.576024      5.880681
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.419912239463
  N      -3.488594     -3.284292      2.400365
  C      -3.799561     -3.987264      1.163403
  C      -3.148957     -5.368775      1.201984
  N      -3.648950     -6.048860      2.420201
  C      -4.898395     -6.789622      2.152504
  C      -5.719673     -6.861607      3.419919
  N      -5.886494     -5.520837      4.004830
  Mo     -4.207897     -4.389436      3.981451
  N      -2.743214     -5.341231      4.942950
  C      -1.826185     -6.037010      4.036720
  C      -2.619803     -6.892781      3.068675
  H      -1.122261     -6.688215      4.578698
  H      -1.209285     -5.308457      3.475227
  H      -3.137232     -7.678079      3.638006
  H      -1.977807     -7.376259      2.309433
  H      -6.689519     -7.318142      3.167342
  H      -5.232306     -7.546107      4.143039
  H      -5.459482     -6.228544      1.391695
  H      -4.674787     -7.795287      1.748274
  H      -3.506593     -3.447532      0.252331
  H      -4.893673     -4.122101      1.084729
  H      -2.060820     -5.252736      1.298361
  H      -3.358812     -5.984937      0.308149
  C       1.766813     -0.049606      1.561705
  C       0.515729     -0.842594      1.949241
  C      -0.426654     -1.229880      0.788012
  C      -1.018525      0.035063      0.139240
  C       0.382001     -1.966476     -0.302845
  C      -1.539245     -2.252556      1.190947
  C      -2.520766     -2.131039      2.397788
  C      -1.719273     -2.182205      3.708764
  C      -3.328647     -0.823438      2.304315
  C      -7.714038     -2.616472      0.855213
  C      -7.497115     -3.740820      1.869350
  C      -8.745217     -4.204674      2.650557
  C      -9.397210     -3.019022      3.384624
  C      -9.789225     -4.775122      1.670314
  C      -8.402285     -5.377345      3.613241
  C      -7.232312     -5.355177      4.643803
  C      -7.471105     -6.541384      5.611069
  C      -7.276061     -4.097414      5.508071
  C      -0.497917     -2.777558      9.971236
  C      -1.094934     -3.285009      8.656849
  C      -0.454447     -4.561727      8.055623
  C      -0.568402     -5.740303      9.032627
  C       1.041497     -4.296488      7.797223
  C      -1.064978     -4.864237      6.654377
  C      -2.470345     -5.499506      6.397694
  C      -3.590872     -4.806225      7.172378
  C      -2.519807     -6.997832      6.756614
  H       1.516119      0.885621      1.040339
  H       2.334524      0.221161      2.463807
  H       2.440390     -0.625366      0.911922
  H       0.823213     -1.761321      2.474724
  H      -0.053296     -0.247804      2.677864
  H      -1.781013     -0.232292     -0.607689
  H      -1.485663      0.707091      0.870713
  H      -0.236121      0.608582     -0.378906
  H       0.904813     -2.841095      0.113240
  H       1.129555     -1.306229     -0.763135
  H      -0.286658     -2.320137     -1.102429
  H      -2.149762     -2.331615      0.280082
  H      -1.037937     -3.228333      1.310698
  H      -1.262210     -1.215748      3.954674
  H      -0.915020     -2.928507      3.619417
  H      -2.333350     -2.476657      4.568466
  H      -4.042634     -0.724232      3.132759
  H      -2.673362      0.058736      2.337260
  H      -3.908524     -0.795418      1.370497
  H      -6.769761     -2.382528      0.342303
  H      -8.448825     -2.885465      0.083122
  H      -8.059147     -1.692194      1.340390
  H      -6.722652     -3.431091      2.586355
  H      -7.084567     -4.620986      1.346584
  H      -9.876840     -2.337515      2.667089
  H     -10.178090     -3.370024      4.076481
  H      -8.669847     -2.435753      3.961795
  H     -10.663388     -5.158873      2.218901
  H      -9.367160     -5.606057      1.084036
  H     -10.148619     -4.008516      0.969883
  H      -8.263528     -6.270132      2.980768
  H      -9.319650     -5.579045      4.193911
  H      -6.611047     -6.645489      6.288747
  H      -7.617883     -7.497434      5.089794
  H      -8.370194     -6.353375      6.216057
  H      -8.288793     -3.967744      5.915401
  H      -6.581487     -4.207615      6.353591
  H      -6.989264     -3.196751      4.958446
  H      -0.561770     -3.532172     10.768750
  H       0.557010     -2.487313      9.867287
  H      -1.047784     -1.890238     10.317229
  H      -1.027190     -2.486782      7.897725
  H      -2.167400     -3.462216      8.812340
  H      -0.209460     -6.670979      8.569308
  H      -1.603838     -5.902145      9.364734
  H       0.041874     -5.561147      9.929749
  H       1.523267     -5.187335      7.366462
  H       1.575163     -4.045371      8.724670
  H       1.175707     -3.463339      7.089630
  H      -0.339344     -5.510966      6.132815
  H      -1.061907     -3.911159      6.100876
  H      -3.507296     -5.013427      8.247210
  H      -3.586508     -3.724445      7.002166
  H      -4.562531     -5.195701      6.827066
  H      -3.474404     -7.418928      6.407114
  H      -1.700822     -7.566548      6.294778
  H      -2.457686     -7.147376      7.840662
  N      -4.616187     -2.704854      5.008351
  H      -4.452670     -1.793211      4.583840
  H      -5.116483     -2.566533      5.885705
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.420685225525
  N      -3.487358     -3.292532      2.406830
  C      -3.815112     -3.982205      1.167446
  C      -3.165033     -5.363743      1.193265
  N      -3.658968     -6.049019      2.410914
  C      -4.912605     -6.785305      2.142120
  C      -5.734409     -6.862543      3.408350
  N      -5.900557     -5.525513      4.003392
  Mo     -4.215897     -4.399026      3.981371
  N      -2.746595     -5.348072      4.926483
  C      -1.829680     -6.040192      4.017037
  C      -2.626538     -6.897338      3.052022
  H      -1.120468     -6.686969      4.557373
  H      -1.218468     -5.310285      3.451619
  H      -3.138048     -7.686943      3.620402
  H      -1.987521     -7.376546      2.287557
  H      -6.704979     -7.315674      3.150137
  H      -5.251103     -7.554787      4.126547
  H      -5.474160     -6.218229      1.386206
  H      -4.692896     -7.788637      1.730358
  H      -3.527888     -3.436447      0.257961
  H      -4.910352     -4.113670      1.094391
  H      -2.076428     -5.248556      1.279806
  H      -3.383124     -5.973693      0.296531
  C       1.734989      0.010737      1.619179
  C       0.490495     -0.797515      1.995334
  C      -0.399869     -1.256002      0.818481
  C      -1.001480     -0.034232      0.100058
  C       0.463828     -2.014736     -0.212382
  C      -1.503510     -2.286787      1.225022
  C      -2.521730     -2.135301      2.398082
  C      -1.756181     -2.151771      3.728577
  C      -3.335913     -0.835391      2.251469
  C      -7.717797     -2.606193      0.872113
  C      -7.507121     -3.736103      1.881030
  C      -8.755801     -4.195409      2.663799
  C      -9.397658     -3.009041      3.405324
  C      -9.808084     -4.754849      1.686122
  C      -8.415258     -5.374675      3.619590
  C      -7.241199     -5.362289      4.646816
  C      -7.481414     -6.555841      5.606206
  C      -7.282249     -4.110592      5.519809
  C      -0.484043     -2.763934      9.935964
  C      -1.084268     -3.276810      8.625350
  C      -0.443903     -4.555619      8.027325
  C      -0.551138     -5.729162      9.011215
  C       1.050673     -4.289641      7.761566
  C      -1.059904     -4.864374      6.629916
  C      -2.465567     -5.502617      6.379630
  C      -3.583678     -4.815943      7.163185
  C      -2.508522     -7.003601      6.736886
  H       1.480808      0.915439      1.047724
  H       2.262274      0.335879      2.528020
  H       2.446610     -0.574970      1.020697
  H       0.801051     -1.685605      2.569758
  H      -0.120501     -0.188528      2.677147
  H      -1.729261     -0.351881     -0.661852
  H      -1.513045      0.649013      0.790299
  H      -0.218184      0.542504     -0.413412
  H       0.993413     -2.856652      0.259577
  H       1.210240     -1.354729     -0.675083
  H      -0.166755     -2.420559     -1.018500
  H      -2.078055     -2.411396      0.296647
  H      -0.990518     -3.248209      1.400707
  H      -1.299344     -1.180200      3.953662
  H      -0.954438     -2.904648      3.684795
  H      -2.396630     -2.418407      4.578480
  H      -4.082820     -0.743734      3.051820
  H      -2.694661      0.056937      2.298539
  H      -3.879355     -0.822938      1.295553
  H      -6.772443     -2.374795      0.359562
  H      -8.454309     -2.868893      0.099130
  H      -8.057944     -1.681574      1.360250
  H      -6.730748     -3.433727      2.599536
  H      -7.099202     -4.616427      1.354769
  H      -9.876979     -2.322008      2.692772
  H     -10.177202     -3.358092      4.099965
  H      -8.665024     -2.431137      3.981627
  H     -10.682084     -5.135142      2.237443
  H      -9.394361     -5.586096      1.094144
  H     -10.165951     -3.982483      0.990831
  H      -8.282173     -6.265115      2.981731
  H      -9.332160     -5.575672      4.201239
  H      -6.620128     -6.666370      6.281570
  H      -7.630070     -7.506730      5.076026
  H      -8.379558     -6.372466      6.214156
  H      -8.292484     -3.982153      5.934068
  H      -6.583273     -4.225358      6.360989
  H      -6.999213     -3.207981      4.971579
  H      -0.545717     -3.515044     10.737114
  H       0.570762     -2.474080      9.828475
  H      -1.032774     -1.875074     10.280272
  H      -1.019038     -2.482003      7.862262
  H      -2.156121     -3.455134      8.783732
  H      -0.191327     -6.661931      8.552577
  H      -1.585043     -5.891211      9.348089
  H       0.061923     -5.543398      9.905200
  H       1.532176     -5.181682      7.332810
  H       1.587764     -4.033381      8.685762
  H       1.180896     -3.459428      7.049571
  H      -0.335440     -5.511835      6.108036
  H      -1.061493     -3.912863      6.073397
  H      -3.491535     -5.023299      8.237053
  H      -3.586379     -3.733793      6.993544
  H      -4.555890     -5.210570      6.824942
  H      -3.463730     -7.427902      6.392913
  H      -1.690449     -7.569574      6.269462
  H      -2.439063     -7.155677      7.820194
  N      -4.611068     -2.706969      5.012554
  H      -4.398626     -1.797720      4.606307
  H      -5.112446     -2.568402      5.888724
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.421275398818
  N      -3.448895     -3.309166      2.430863
  C      -3.803716     -3.981935      1.188303
  C      -3.163351     -5.366561      1.206971
  N      -3.657371     -6.053701      2.423870
  C      -4.919545     -6.779047      2.157677
  C      -5.740469     -6.851901      3.429589
  N      -5.907720     -5.515470      4.021834
  Mo     -4.200008     -4.408205      3.988783
  N      -2.739843     -5.357519      4.916617
  C      -1.817606     -6.050936      4.009670
  C      -2.627147     -6.915899      3.055581
  H      -1.099936     -6.686128      4.551461
  H      -1.214734     -5.323739      3.433916
  H      -3.134190     -7.704578      3.628182
  H      -1.998787     -7.398764      2.284688
  H      -6.709433     -7.307517      3.164614
  H      -5.264481     -7.550915      4.145857
  H      -5.481137     -6.208640      1.404544
  H      -4.712197     -7.783261      1.742630
  H      -3.508370     -3.437993      0.280134
  H      -4.900387     -4.097825      1.108778
  H      -2.074090     -5.253937      1.279450
  H      -3.392987     -5.968183      0.306202
  C       1.670137      0.131292      1.545748
  C       0.470323     -0.727916      1.950203
  C      -0.395862     -1.270003      0.789818
  C      -1.056919     -0.105295      0.030201
  C       0.497371     -2.026529     -0.213661
  C      -1.459766     -2.326883      1.235082
  C      -2.478157     -2.150772      2.403013
  C      -1.715082     -2.156182      3.736292
  C      -3.297585     -0.854654      2.251123
  C      -7.670981     -2.589689      0.881425
  C      -7.483284     -3.721755      1.891142
  C      -8.740903     -4.169357      2.665263
  C      -9.375544     -2.977838      3.404883
  C      -9.797254     -4.714715      1.683858
  C      -8.414955     -5.354717      3.620179
  C      -7.244921     -5.349852      4.656154
  C      -7.502073     -6.546255      5.611263
  C      -7.298174     -4.101417      5.532096
  C      -0.521217     -2.792661      9.962711
  C      -1.114991     -3.298785      8.647053
  C      -0.458701     -4.564870      8.036899
  C      -0.552812     -5.747665      9.011294
  C       1.033251     -4.279815      7.776047
  C      -1.068222     -4.866485      6.635376
  C      -2.464659     -5.517663      6.370607
  C      -3.594557     -4.859787      7.161766
  C      -2.492712     -7.027393      6.711882
  H       1.368136      1.002056      0.945238
  H       2.182639      0.513922      2.440788
  H       2.409975     -0.437313      0.964768
  H       0.828190     -1.579723      2.551764
  H      -0.174628     -0.131418      2.613368
  H      -1.766209     -0.484904     -0.721520
  H      -1.605079      0.567311      0.702210
  H      -0.305430      0.495198     -0.503280
  H       1.064487     -2.824956      0.290941
  H       1.212579     -1.353017     -0.706030
  H      -0.115481     -2.493205     -1.000830
  H      -2.017442     -2.503432      0.305296
  H      -0.920378     -3.265619      1.453523
  H      -1.255977     -1.181873      3.942618
  H      -0.916096     -2.911923      3.716656
  H      -2.374672     -2.412735      4.574606
  H      -4.055000     -0.811657      3.045625
  H      -2.674203      0.048817      2.327408
  H      -3.821691     -0.826731      1.284674
  H      -6.717102     -2.364933      0.380590
  H      -8.399905     -2.848228      0.099064
  H      -8.010160     -1.661547      1.363715
  H      -6.713825     -3.426449      2.620628
  H      -7.075713     -4.605455      1.370529
  H      -9.843496     -2.284805      2.690386
  H     -10.163029     -3.321058      4.093886
  H      -8.643565     -2.405857      3.988471
  H     -10.675355     -5.089012      2.232838
  H      -9.391008     -5.547037      1.087808
  H     -10.146976     -3.934468      0.992488
  H      -8.282182     -6.245294      2.981203
  H      -9.338334     -5.552164      4.192745
  H      -6.646647     -6.662808      6.293621
  H      -7.648801     -7.492370      5.072065
  H      -8.405191     -6.364993      6.212459
  H      -8.312733     -3.968482      5.934153
  H      -6.611949     -4.216355      6.383642
  H      -7.008233     -3.203258      4.980340
  H      -0.574904     -3.551884     10.757043
  H       0.530783     -2.490638      9.859108
  H      -1.078888     -1.912964     10.316823
  H      -1.058260     -2.496476      7.890998
  H      -2.184385     -3.493416      8.801476
  H      -0.182646     -6.673926      8.547323
  H      -1.585288     -5.921884      9.346690
  H       0.058029     -5.561849      9.906926
  H       1.525673     -5.161935      7.339017
  H       1.565564     -4.026602      8.704027
  H       1.155516     -3.440979      7.072470
  H      -0.334613     -5.499659      6.109229
  H      -1.082860     -3.908333      6.090038
  H      -3.502310     -5.085803      8.231609
  H      -3.606831     -3.774152      7.013912
  H      -4.561197     -5.259981      6.814270
  H      -3.441460     -7.459560      6.360046
  H      -1.666052     -7.582626      6.246030
  H      -2.426813     -7.190842      7.793947
  N      -4.607182     -2.718410      5.055571
  H      -4.412414     -1.792971      4.682150
  H      -5.125911     -2.639342      5.927649
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.421864869713
  N      -3.448162     -3.311577      2.437115
  C      -3.817507     -3.978627      1.194785
  C      -3.176298     -5.365155      1.199493
  N      -3.656690     -6.054778      2.421157
  C      -4.918894     -6.778545      2.157732
  C      -5.742710     -6.849684      3.423427
  N      -5.904796     -5.512658      4.018034
  Mo     -4.195426     -4.412467      3.992871
  N      -2.727157     -5.359614      4.912890
  C      -1.807416     -6.047191      3.998380
  C      -2.619899     -6.911122      3.044598
  H      -1.087415     -6.686055      4.532125
  H      -1.207370     -5.317859      3.422274
  H      -3.121833     -7.702504      3.618375
  H      -1.993547     -7.390094      2.269716
  H      -6.711680     -7.301729      3.152927
  H      -5.271305     -7.553179      4.138941
  H      -5.479662     -6.206526      1.404881
  H      -4.714512     -7.782743      1.741220
  H      -3.535095     -3.428711      0.285074
  H      -4.914122     -4.097409      1.126033
  H      -2.086277     -5.252068      1.261770
  H      -3.414260     -5.964704      0.300150
  C       1.638732      0.168446      1.531026
  C       0.448628     -0.699509      1.946162
  C      -0.391283     -1.293140      0.792459
  C      -1.058122     -0.164160     -0.015945
  C       0.529187     -2.068330     -0.172109
  C      -1.443468     -2.353070      1.258623
  C      -2.490596     -2.151839      2.398845
  C      -1.754758     -2.123346      3.746437
  C      -3.316682     -0.867007      2.200345
  C      -7.675975     -2.557840      0.895421
  C      -7.479759     -3.691028      1.902214
  C      -8.735995     -4.148202      2.672615
  C      -9.376087     -2.963125      3.419215
  C      -9.788659     -4.689346      1.684922
  C      -8.411511     -5.339216      3.621316
  C      -7.242205     -5.346074      4.657710
  C      -7.503382     -6.546140      5.605728
  C      -7.283586     -4.103840      5.543121
  C      -0.555484     -2.814425      9.982067
  C      -1.132644     -3.316073      8.657108
  C      -0.456844     -4.567768      8.039733
  C      -0.543235     -5.761937      9.000988
  C       1.032837     -4.261648      7.789378
  C      -1.056664     -4.865089      6.633573
  C      -2.444349     -5.528818      6.365520
  C      -3.577935     -4.886627      7.164819
  C      -2.457510     -7.039292      6.699520
  H       1.329789      1.014026      0.899018
  H       2.130627      0.588331      2.420786
  H       2.397033     -0.404488      0.978739
  H       0.813125     -1.525717      2.578542
  H      -0.215115     -0.094015      2.582346
  H      -1.749009     -0.579075     -0.766285
  H      -1.627296      0.522946      0.623071
  H      -0.305886      0.428857     -0.556425
  H       1.100275     -2.842186      0.365102
  H       1.241951     -1.399446     -0.674359
  H      -0.064762     -2.567698     -0.953152
  H      -1.977642     -2.580689      0.326056
  H      -0.888870     -3.269807      1.525376
  H      -1.296779     -1.144896      3.933959
  H      -0.958152     -2.881131      3.761978
  H      -2.430751     -2.353242      4.577959
  H      -4.113768     -0.824082      2.955979
  H      -2.707795      0.044122      2.291856
  H      -3.797346     -0.859894      1.210927
  H      -6.723498     -2.323379      0.397104
  H      -8.401635     -2.819493      0.111065
  H      -8.024028     -1.634721      1.381218
  H      -6.713981     -3.391448      2.633470
  H      -7.064758     -4.570467      1.380363
  H      -9.846033     -2.267276      2.708517
  H     -10.162854     -3.315025      4.104405
  H      -8.647435     -2.392157      4.007607
  H     -10.667397     -5.068934      2.229377
  H      -9.379227     -5.517001      1.084573
  H     -10.137824     -3.905459      0.997696
  H      -8.279032     -6.225867      2.977566
  H      -9.335717     -5.539002      4.192120
  H      -6.647597     -6.670254      6.286287
  H      -7.654466     -7.488743      5.061707
  H      -8.404699     -6.363228      6.208741
  H      -8.296333     -3.969323      5.948415
  H      -6.593110     -4.228600      6.390226
  H      -6.989559     -3.202240      4.998756
  H      -0.606341     -3.581425     10.769019
  H       0.493609     -2.499174      9.889274
  H      -1.126699     -1.944678     10.338866
  H      -1.080595     -2.505495      7.909613
  H      -2.201074     -3.524987      8.801886
  H      -0.157387     -6.677735      8.529057
  H      -1.575875     -5.954204      9.326136
  H       0.058547     -5.577969      9.903070
  H       1.538036     -5.133746      7.346860
  H       1.556920     -4.010869      8.722653
  H       1.148586     -3.414796      7.094387
  H      -0.314140     -5.486129      6.105129
  H      -1.080573     -3.903239      6.095633
  H      -3.475682     -5.117460      8.233477
  H      -3.599628     -3.800231      7.025178
  H      -4.542418     -5.293990      6.821669
  H      -3.403644     -7.476207      6.346658
  H      -1.627067     -7.586055      6.230783
  H      -2.388506     -7.206133      7.781141
  N      -4.591115     -2.722419      5.058420
  H      -4.350564     -1.799902      4.703317
  H      -5.117034     -2.628504      5.925046
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.422429794226
  N      -3.437941     -3.325152      2.436127
  C      -3.815687     -3.987076      1.193424
  C      -3.183693     -5.379043      1.194402
  N      -3.659354     -6.060674      2.423598
  C      -4.922263     -6.783833      2.166547
  C      -5.745365     -6.846703      3.431850
  N      -5.903696     -5.506409      4.019631
  Mo     -4.189931     -4.413297      3.990466
  N      -2.722771     -5.366148      4.913052
  C      -1.806933     -6.050549      3.993094
  C      -2.621586     -6.913976      3.043619
  H      -1.082384     -6.688499      4.521361
  H      -1.213740     -5.316603      3.414840
  H      -3.125001     -7.701395      3.621998
  H      -1.999094     -7.395484      2.267331
  H      -6.715525     -7.297407      3.164661
  H      -5.273610     -7.547123      4.150899
  H      -5.481307     -6.214367      1.410269
  H      -4.719455     -7.791125      1.756259
  H      -3.534594     -3.432752      0.285538
  H      -4.912927     -4.099119      1.132045
  H      -2.092215     -5.272882      1.250648
  H      -3.431608     -5.982088      0.301326
  C       1.529094      0.296635      1.506243
  C       0.370457     -0.608499      1.932536
  C      -0.391092     -1.316352      0.789881
  C      -1.080577     -0.277488     -0.114697
  C       0.605259     -2.103864     -0.086280
  C      -1.405790     -2.393577      1.292919
  C      -2.488891     -2.164846      2.392421
  C      -1.784639     -2.099307      3.757369
  C      -3.321968     -0.893893      2.144889
  C      -7.648330     -2.517417      0.916992
  C      -7.458187     -3.655191      1.920143
  C      -8.720451     -4.115195      2.679896
  C      -9.359547     -2.934351      3.434360
  C      -9.769381     -4.642445      1.680553
  C      -8.407246     -5.316066      3.619188
  C      -7.242543     -5.334481      4.658811
  C      -7.513207     -6.534178      5.603395
  C      -7.274778     -4.094831      5.548823
  C      -0.552067     -2.856131     10.000246
  C      -1.130947     -3.346348      8.671854
  C      -0.451617     -4.588029      8.039248
  C      -0.529252     -5.792959      8.987491
  C       1.035313     -4.271208      7.786985
  C      -1.054855     -4.874743      6.632110
  C      -2.438289     -5.545566      6.364743
  C      -3.577302     -4.912511      7.164441
  C      -2.441687     -7.055234      6.692135
  H       1.201105      1.084082      0.812318
  H       1.963647      0.795294      2.384857
  H       2.336379     -0.266828      1.017654
  H       0.752321     -1.374636      2.627138
  H      -0.348220     -0.003877      2.506032
  H      -1.713633     -0.775149     -0.865335
  H      -1.713229      0.416779      0.452746
  H      -0.335693      0.320595     -0.659508
  H       1.189902     -2.814162      0.518883
  H       1.305935     -1.432319     -0.601570
  H       0.068155     -2.678032     -0.856490
  H      -1.904521     -2.709428      0.366218
  H      -0.816924     -3.262860      1.633669
  H      -1.331104     -1.116549      3.932593
  H      -0.989507     -2.857265      3.807660
  H      -2.478520     -2.309308      4.578646
  H      -4.160799     -0.858801      2.854348
  H      -2.731152      0.026197      2.261837
  H      -3.750475     -0.902249      1.131714
  H      -6.692424     -2.280373      0.426911
  H      -8.368028     -2.774614      0.126290
  H      -8.000203     -1.597330      1.405557
  H      -6.695919     -3.359855      2.656601
  H      -7.041918     -4.532590      1.396055
  H      -9.820640     -2.228793      2.727594
  H     -10.153155     -3.289238      4.109619
  H      -8.632167     -2.373811      4.033635
  H     -10.651726     -5.026088      2.216094
  H      -9.359291     -5.464059      1.072753
  H     -10.112962     -3.850301      1.000731
  H      -8.274582     -6.197531      2.968976
  H      -9.334772     -5.516525      4.184228
  H      -6.660124     -6.666006      6.285506
  H      -7.670920     -7.475627      5.059467
  H      -8.413766     -6.343626      6.204754
  H      -8.287479     -3.955792      5.951898
  H      -6.586367     -4.228996      6.396510
  H      -6.972621     -3.191659      5.011373
  H      -0.598796     -3.631185     10.779310
  H       0.495642     -2.536869      9.907628
  H      -1.125141     -1.991889     10.366632
  H      -1.085042     -2.527460      7.933360
  H      -2.198000     -3.561169      8.818056
  H      -0.141220     -6.701260      8.503457
  H      -1.559512     -5.994196      9.314291
  H       0.075100     -5.616229      9.889150
  H       1.543388     -5.136058      7.333919
  H       1.561295     -4.027210      8.720775
  H       1.143971     -3.416893      7.100385
  H      -0.310665     -5.486115      6.094012
  H      -1.086079     -3.908420      6.103013
  H      -3.475457     -5.148476      8.232329
  H      -3.605439     -3.825952      7.029507
  H      -4.538881     -5.322648      6.817175
  H      -3.383672     -7.496511      6.333832
  H      -1.605938     -7.594685      6.225105
  H      -2.375995     -7.223881      7.773380
  N      -4.586396     -2.730614      5.062949
  H      -4.345464     -1.803292      4.718222
  H      -5.130680     -2.637371      5.918609
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.422728692465
  N      -3.408738     -3.333015      2.449973
  C      -3.801448     -3.978193      1.203307
  C      -3.180312     -5.376780      1.191049
  N      -3.654509     -6.062841      2.419795
  C      -4.918806     -6.782118      2.161671
  C      -5.747101     -6.846090      3.424328
  N      -5.906178     -5.507610      4.016353
  Mo     -4.190700     -4.417817      3.990251
  N      -2.722166     -5.374206      4.907806
  C      -1.805654     -6.056980      3.987335
  C      -2.619044     -6.916623      3.035642
  H      -1.080659     -6.695602      4.513555
  H      -1.216185     -5.318605      3.410629
  H      -3.125443     -7.702618      3.613881
  H      -1.997067     -7.397995      2.258878
  H      -6.716018     -7.295563      3.150523
  H      -5.279045     -7.550661      4.142391
  H      -5.474781     -6.210144      1.404696
  H      -4.719675     -7.789700      1.749579
  H      -3.518766     -3.416431      0.299391
  H      -4.899411     -4.078920      1.145265
  H      -2.087843     -5.276378      1.245959
  H      -3.434879     -5.974317      0.297310
  C       1.436596      0.396040      1.453135
  C       0.309682     -0.540838      1.897256
  C      -0.382601     -1.348427      0.777607
  C      -1.088126     -0.399311     -0.208866
  C       0.674830     -2.141019     -0.018719
  C      -1.362029     -2.435020      1.325717
  C      -2.466634     -2.176025      2.396279
  C      -1.779862     -2.085355      3.772281
  C      -3.290465     -0.906021      2.115147
  C      -7.634535     -2.441584      0.986776
  C      -7.446235     -3.599006      1.967464
  C      -8.714424     -4.089763      2.697819
  C      -9.375130     -2.934603      3.474003
  C      -9.744169     -4.599979      1.669521
  C      -8.405575     -5.310204      3.612067
  C      -7.247732     -5.341821      4.656927
  C      -7.521880     -6.549522      5.588821
  C      -7.276681     -4.112399      5.561537
  C      -0.570458     -2.870829     10.003561
  C      -1.144893     -3.359078      8.672535
  C      -0.458995     -4.594738      8.036589
  C      -0.527458     -5.802274      8.982085
  C       1.025529     -4.267744      7.783519
  C      -1.061691     -4.882421      6.628651
  C      -2.439565     -5.561512      6.361201
  C      -3.586295     -4.934448      7.155449
  C      -2.437264     -7.070311      6.683063
  H       1.093440      1.127224      0.707312
  H       1.819738      0.962224      2.314307
  H       2.283673     -0.153340      1.019339
  H       0.706964     -1.249019      2.642653
  H      -0.452757      0.057875      2.417656
  H      -1.664780     -0.971879     -0.951048
  H      -1.776757      0.294108      0.290204
  H      -0.350916      0.202577     -0.759536
  H       1.270331     -2.788296      0.643018
  H       1.362627     -1.470137     -0.551822
  H       0.187603     -2.781687     -0.769192
  H      -1.832807     -2.833996      0.416080
  H      -0.742881     -3.254708      1.728668
  H      -1.316570     -1.105095      3.934692
  H      -0.997491     -2.853652      3.851680
  H      -2.495486     -2.267906      4.580550
  H      -4.139486     -0.850424      2.810483
  H      -2.693122      0.010785      2.223105
  H      -3.703343     -0.931683      1.095764
  H      -6.673365     -2.182400      0.518816
  H      -8.337732     -2.687618      0.178353
  H      -8.005477     -1.537748      1.491070
  H      -6.697937     -3.311429      2.720882
  H      -7.013474     -4.460140      1.430381
  H      -9.832642     -2.214292      2.780188
  H     -10.174657     -3.315924      4.127098
  H      -8.661751     -2.384686      4.098810
  H     -10.630327     -5.006136      2.181319
  H      -9.317330     -5.400871      1.046145
  H     -10.085325     -3.793557      1.006014
  H      -8.261217     -6.177681      2.946077
  H      -9.337185     -5.526923      4.164116
  H      -6.670878     -6.690793      6.271406
  H      -7.681794     -7.486096      5.037611
  H      -8.422250     -6.360114      6.190365
  H      -8.288143     -3.982216      5.969906
  H      -6.581878     -4.254914      6.402802
  H      -6.980281     -3.200717      5.035493
  H      -0.617472     -3.648089     10.780191
  H       0.476598     -2.549151      9.914249
  H      -1.146617     -2.009004     10.370114
  H      -1.102664     -2.536870      7.937821
  H      -2.210987     -3.579282      8.817543
  H      -0.134552     -6.706230      8.494338
  H      -1.555217     -6.011730      9.310695
  H       0.077867     -5.623541      9.882520
  H       1.538444     -5.128854      7.329135
  H       1.550457     -4.021567      8.717066
  H       1.127896     -3.412193      7.097912
  H      -0.313565     -5.487559      6.088731
  H      -1.098055     -3.915514      6.101159
  H      -3.483482     -5.167267      8.224259
  H      -3.621261     -3.848159      7.020151
  H      -4.543983     -5.352580      6.808458
  H      -3.373734     -7.514476      6.314373
  H      -1.594227     -7.604921      6.224303
  H      -2.381711     -7.239851      7.764329
  N      -4.588271     -2.739915      5.066193
  H      -4.352684     -1.802882      4.743530
  H      -5.148206     -2.661154      5.913908
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.422965398594
  N      -3.405525     -3.338922      2.450828
  C      -3.799638     -3.980820      1.202812
  C      -3.177113     -5.378214      1.187454
  N      -3.653150     -6.071669      2.412072
  C      -4.916893     -6.791957      2.151704
  C      -5.745481     -6.862329      3.416111
  N      -5.909226     -5.526905      4.013099
  Mo     -4.200223     -4.428327      3.986112
  N      -2.728868     -5.381995      4.900734
  C      -1.807976     -6.064946      3.984382
  C      -2.617971     -6.925472      3.029335
  H      -1.084773     -6.702512      4.514434
  H      -1.217446     -5.325941      3.409743
  H      -3.124418     -7.712944      3.605643
  H      -1.993044     -7.405383      2.253951
  H      -6.712988     -7.313852      3.139818
  H      -5.276784     -7.568621      4.131759
  H      -5.474173     -6.219406      1.396112
  H      -4.717211     -7.798175      1.736453
  H      -3.516166     -3.416980      0.300166
  H      -4.897711     -4.081235      1.142799
  H      -2.085272     -5.275680      1.247051
  H      -3.427840     -5.972920      0.290494
  C       1.481745      0.340055      1.457249
  C       0.347551     -0.589545      1.897249
  C      -0.378520     -1.357869      0.770795
  C      -1.081519     -0.375760     -0.185012
  C       0.651889     -2.150761     -0.058971
  C      -1.367366     -2.439963      1.312341
  C      -2.462929     -2.182587      2.395241
  C      -1.765229     -2.098270      3.767975
  C      -3.282093     -0.905916      2.128654
  C      -7.610271     -2.375265      1.075892
  C      -7.432681     -3.560202      2.025101
  C      -8.710302     -4.087849      2.712272
  C      -9.404608     -2.963692      3.504715
  C      -9.709620     -4.584331      1.647665
  C      -8.403390     -5.327041      3.601504
  C      -7.252844     -5.369496      4.653165
  C      -7.527450     -6.587878      5.570677
  C      -7.287712     -4.149961      5.570544
  C      -0.601011     -2.822490      9.976252
  C      -1.169946     -3.327768      8.649095
  C      -0.473235     -4.563619      8.025370
  C      -0.531644     -5.762426      8.982653
  C       1.008750     -4.226919      7.769626
  C      -1.072974     -4.869377      6.619728
  C      -2.445805     -5.560480      6.356740
  C      -3.597055     -4.936835      7.146707
  C      -2.434077     -7.067973      6.684580
  H       1.138148      1.097766      0.738299
  H       1.890716      0.875715      2.326186
  H       2.311113     -0.211234      0.992375
  H       0.747713     -1.323277      2.616129
  H      -0.394184      0.007588      2.448634
  H      -1.676755     -0.922994     -0.931854
  H      -1.752656      0.316636      0.338116
  H      -0.342054      0.226787     -0.732169
  H       1.245975     -2.822219      0.579620
  H       1.343339     -1.480723     -0.588749
  H       0.141501     -2.766681     -0.815201
  H      -1.847861     -2.826199      0.402531
  H      -0.752281     -3.269672      1.700525
  H      -1.295814     -1.120887      3.930349
  H      -0.988108     -2.872069      3.843103
  H      -2.481563     -2.277981      4.576387
  H      -4.106969     -0.833621      2.850739
  H      -2.670688      0.004063      2.212489
  H      -3.726015     -0.932300      1.122342
  H      -6.639981     -2.090398      0.641861
  H      -8.289410     -2.603185      0.241771
  H      -8.004913     -1.491766      1.598148
  H      -6.705092     -3.286488      2.803590
  H      -6.977502     -4.400049      1.473025
  H      -9.856483     -2.230130      2.821152
  H     -10.213140     -3.374491      4.128467
  H      -8.713074     -2.422269      4.161040
  H     -10.601621     -5.015990      2.127593
  H      -9.256973     -5.362627      1.013765
  H     -10.046976     -3.765349      0.997316
  H      -8.246189     -6.179681      2.919098
  H      -9.338868     -5.562303      4.139362
  H      -6.678391     -6.736238      6.254449
  H      -7.685044     -7.518662      5.008977
  H      -8.429760     -6.405849      6.171916
  H      -8.299671     -4.031172      5.981898
  H      -6.589919     -4.296222      6.408422
  H      -6.999421     -3.230375      5.054094
  H      -0.643116     -3.592710     10.760294
  H       0.443826     -2.493680      9.885550
  H      -1.184276     -1.961561     10.333940
  H      -1.134183     -2.511909      7.906811
  H      -2.234335     -3.555351      8.795430
  H      -0.131361     -6.667930      8.503564
  H      -1.557560     -5.977231      9.313796
  H       0.072503     -5.569913      9.881154
  H       1.528893     -5.088211      7.323707
  H       1.531389     -3.967344      8.700948
  H       1.104361     -3.377165      7.075695
  H      -0.319904     -5.473993      6.086426
  H      -1.115274     -3.907551      6.083171
  H      -3.492216     -5.161417      8.217048
  H      -3.639808     -3.851372      7.005720
  H      -4.551732     -5.365109      6.803561
  H      -3.364572     -7.521577      6.312186
  H      -1.583606     -7.597893      6.233789
  H      -2.384111     -7.232710      7.767047
  N      -4.605849     -2.753354      5.060047
  H      -4.389082     -1.811162      4.740400
  H      -5.170460     -2.686381      5.905783
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.423152081637
  N      -3.399373     -3.356967      2.462848
  C      -3.798064     -3.994923      1.214705
  C      -3.177471     -5.390280      1.196490
  N      -3.655483     -6.085564      2.419754
  C      -4.923023     -6.801300      2.158945
  C      -5.749639     -6.872697      3.424271
  N      -5.912111     -5.539226      4.026133
  Mo     -4.197835     -4.444169      3.998661
  N      -2.727490     -5.400368      4.909515
  C      -1.807440     -6.081906      3.991275
  C      -2.619688     -6.944060      3.037650
  H      -1.081500     -6.715726      4.522375
  H      -1.219427     -5.342228      3.414850
  H      -3.124919     -7.731845      3.614324
  H      -1.996254     -7.424393      2.261308
  H      -6.718838     -7.320284      3.146792
  H      -5.283577     -7.581509      4.138154
  H      -5.479832     -6.225213      1.405830
  H      -4.726493     -7.807072      1.741575
  H      -3.515825     -3.427141      0.314552
  H      -4.896865     -4.093833      1.157374
  H      -2.085933     -5.290050      1.254843
  H      -3.431441     -5.983403      0.298364
  C       1.463992      0.360396      1.413825
  C       0.351160     -0.583178      1.875845
  C      -0.381321     -1.368537      0.763842
  C      -1.105567     -0.404519     -0.194128
  C       0.646274     -2.159150     -0.069425
  C      -1.354307     -2.454541      1.324731
  C      -2.457891     -2.195654      2.402908
  C      -1.772063     -2.092262      3.776883
  C      -3.286838     -0.927442      2.125617
  C      -7.577726     -2.295897      1.139799
  C      -7.412844     -3.501908      2.064196
  C      -8.700776     -4.067015      2.699688
  C      -9.441021     -2.973257      3.492868
  C      -9.656590     -4.558292      1.593626
  C      -8.397897     -5.319989      3.573099
  C      -7.264251     -5.373971      4.644850
  C      -7.560872     -6.593934      5.554251
  C      -7.311206     -4.156541      5.563522
  C      -0.598080     -2.816024      9.977570
  C      -1.170618     -3.325513      8.653397
  C      -0.465826     -4.555050      8.025069
  C      -0.508960     -5.754734      8.982092
  C       1.011795     -4.205719      7.760836
  C      -1.071051     -4.865059      6.623275
  C      -2.439238     -5.570114      6.365630
  C      -3.593766     -4.960256      7.160727
  C      -2.408375     -7.078281      6.695710
  H       1.097818      1.111956      0.698829
  H       1.881563      0.904359      2.273900
  H       2.292744     -0.181076      0.935691
  H       0.774788     -1.307566      2.591295
  H      -0.390649      0.005099      2.437428
  H      -1.699782     -0.967030     -0.931128
  H      -1.782220      0.280497      0.331193
  H      -0.381255      0.205419     -0.754076
  H       1.253115     -2.817205      0.572026
  H       1.325791     -1.489149     -0.615050
  H       0.133303     -2.789684     -0.812720
  H      -1.824701     -2.865088      0.421454
  H      -0.728570     -3.269265      1.728735
  H      -1.308939     -1.110904      3.931838
  H      -0.992098     -2.861730      3.866170
  H      -2.493128     -2.271643      4.581383
  H      -4.100737     -0.856947      2.860961
  H      -2.681803     -0.011017      2.192507
  H      -3.744838     -0.964511      1.126058
  H      -6.597416     -1.985186      0.746997
  H      -8.224480     -2.512764      0.276804
  H      -8.003649     -1.431195      1.669537
  H      -6.712242     -3.235535      2.869739
  H      -6.928535     -4.321089      1.506083
  H      -9.877907     -2.229119      2.810688
  H     -10.266732     -3.410625      4.075533
  H      -8.782589     -2.438361      4.188200
  H     -10.554286     -5.019290      2.034771
  H      -9.167628     -5.312682      0.957267
  H      -9.991041     -3.731488      0.950516
  H      -8.223396     -6.159308      2.877615
  H      -9.341520     -5.571675      4.089218
  H      -6.723904     -6.750818      6.251523
  H      -7.716905     -7.521883      4.987194
  H      -8.471741     -6.407921      6.142108
  H      -8.327889     -4.037945      5.964571
  H      -6.624232     -4.303326      6.409959
  H      -7.019613     -3.236882      5.049293
  H      -0.629005     -3.586949     10.761834
  H       0.443689     -2.478106      9.881113
  H      -1.186404     -1.959942     10.339730
  H      -1.146640     -2.509195      7.910666
  H      -2.232026     -3.563212      8.805344
  H      -0.104768     -6.657819      8.500850
  H      -1.531776     -5.976819      9.319193
  H       0.098769     -5.558322      9.877678
  H       1.536879     -5.061973      7.310411
  H       1.538410     -3.942579      8.689337
  H       1.095950     -3.354003      7.067185
  H      -0.316060     -5.463112      6.085419
  H      -1.125478     -3.903233      6.087472
  H      -3.486961     -5.186870      8.230147
  H      -3.649197     -3.874924      7.021724
  H      -4.544620     -5.397858      6.816444
  H      -3.329605     -7.548313      6.320293
  H      -1.547355     -7.596065      6.249886
  H      -2.361361     -7.241306      7.779174
  N      -4.610070     -2.774546      5.081540
  H      -4.429774     -1.827114      4.755731
  H      -5.176492     -2.724058      5.926569
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.423268019727
  N      -3.400688     -3.355328      2.459945
  C      -3.797461     -3.992551      1.211140
  C      -3.178676     -5.387727      1.193247
  N      -3.658582     -6.082881      2.415529
  C      -4.926047     -6.798845      2.156822
  C      -5.747788     -6.871968      3.425829
  N      -5.909551     -5.539118      4.028747
  Mo     -4.197695     -4.441649      3.997524
  N      -2.726720     -5.400460      4.907673
  C      -1.808669     -6.079797      3.986659
  C      -2.622480     -6.941432      3.033208
  H      -1.082511     -6.715017      4.515862
  H      -1.220125     -5.340276      3.410439
  H      -3.126819     -7.729514      3.610014
  H      -1.999425     -7.421714      2.256622
  H      -6.717676     -7.320071      3.152476
  H      -5.278003     -7.579790      4.138053
  H      -5.485866     -6.222805      1.405927
  H      -4.729729     -7.804353      1.738790
  H      -3.514656     -3.423060      0.312211
  H      -4.896114     -4.091419      1.153296
  H      -2.087105     -5.289524      1.252719
  H      -3.432971     -5.980223      0.294657
  C       1.464228      0.358189      1.422884
  C       0.348868     -0.583563      1.881469
  C      -0.374468     -1.375185      0.768270
  C      -1.090724     -0.418059     -0.202336
  C       0.659171     -2.172506     -0.051363
  C      -1.350537     -2.456355      1.330382
  C      -2.461328     -2.192459      2.400545
  C      -1.784107     -2.078314      3.776781
  C      -3.290853     -0.927560      2.110213
  C      -7.585963     -2.295533      1.136894
  C      -7.420731     -3.509900      2.050037
  C      -8.704275     -4.064501      2.702001
  C      -9.432251     -2.966054      3.499861
  C      -9.672033     -4.554565      1.606077
  C      -8.398753     -5.315935      3.577097
  C      -7.262035     -5.372694      4.646978
  C      -7.559772     -6.592711      5.555661
  C      -7.306052     -4.156103      5.566350
  C      -0.611339     -2.825246      9.985317
  C      -1.180714     -3.331235      8.658443
  C      -0.465531     -4.550291      8.021685
  C      -0.497807     -5.756472      8.970750
  C       1.008565     -4.186651      7.757434
  C      -1.070912     -4.856751      6.619752
  C      -2.434618     -5.570430      6.361913
  C      -3.591827     -4.972749      7.162150
  C      -2.390021     -7.079522      6.688772
  H       1.102462      1.107578      0.703495
  H       1.876716      0.904758      2.283648
  H       2.295755     -0.184779      0.951508
  H       0.767664     -1.304351      2.603517
  H      -0.397379      0.006787      2.434943
  H      -1.679084     -0.986216     -0.939583
  H      -1.771435      0.270549      0.312854
  H      -0.362623      0.187854     -0.761422
  H       1.260586     -2.825263      0.600543
  H       1.342982     -1.507277     -0.597114
  H       0.151959     -2.809059     -0.793209
  H      -1.814226     -2.875500      0.427568
  H      -0.727141     -3.267283      1.745941
  H      -1.323703     -1.094714      3.926142
  H      -1.001691     -2.844562      3.874286
  H      -2.506986     -2.255464      4.580424
  H      -4.100269     -0.847103      2.849714
  H      -2.685478     -0.010462      2.162060
  H      -3.755594     -0.976237      1.114567
  H      -6.608670     -1.994945      0.730124
  H      -8.249779     -2.498051      0.283522
  H      -7.991422     -1.429092      1.679444
  H      -6.700436     -3.257461      2.842792
  H      -6.958003     -4.331233      1.477525
  H      -9.866940     -2.218161      2.820554
  H     -10.258346     -3.397980      4.085885
  H      -8.766222     -2.437142      4.192265
  H     -10.566216     -5.014018      2.055761
  H      -9.190106     -5.310131      0.965942
  H     -10.011186     -3.728067      0.965084
  H      -8.229211     -6.155988      2.881557
  H      -9.341011     -5.564625      4.097089
  H      -6.722478     -6.752334      6.251824
  H      -7.718932     -7.519625      4.988103
  H      -8.469442     -6.405502      6.144938
  H      -8.319574     -4.040763      5.975761
  H      -6.612270     -4.300740      6.407560
  H      -7.022556     -3.235900      5.048650
  H      -0.634784     -3.601414     10.764474
  H       0.427198     -2.477600      9.889864
  H      -1.206729     -1.976740     10.353458
  H      -1.164647     -2.510024      7.921034
  H      -2.239848     -3.579537      8.809675
  H      -0.086637     -6.652955      8.483373
  H      -1.518634     -5.988988      9.306640
  H       0.108598     -5.561358      9.867417
  H       1.540203     -5.035185      7.300410
  H       1.534600     -3.925287      8.686656
  H       1.084225     -3.329616      7.069482
  H      -0.313470     -5.447084      6.076892
  H      -1.133819     -3.892645      6.089244
  H      -3.482770     -5.203615      8.230255
  H      -3.655531     -3.887389      7.027881
  H      -4.539587     -5.415878      6.815932
  H      -3.304581     -7.558587      6.308951
  H      -1.522044     -7.587345      6.245093
  H      -2.345631     -7.244735      7.772013
  N      -4.610689     -2.772549      5.081301
  H      -4.438203     -1.824956      4.750661
  H      -5.177339     -2.720833      5.926363
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.423348214752
  N      -3.412475     -3.359290      2.460099
  C      -3.810461     -3.990109      1.208630
  C      -3.191044     -5.384910      1.182642
  N      -3.668427     -6.086408      2.401371
  C      -4.932455     -6.805317      2.144007
  C      -5.748013     -6.886883      3.416391
  N      -5.910332     -5.557442      4.025746
  Mo     -4.209271     -4.450557      3.994192
  N      -2.733562     -5.410153      4.898736
  C      -1.815967     -6.080340      3.971939
  C      -2.628724     -6.940789      3.015221
  H      -1.088448     -6.718698      4.495256
  H      -1.227995     -5.338316      3.398248
  H      -3.128129     -7.733538      3.589749
  H      -2.003532     -7.415769      2.237086
  H      -6.717222     -7.336900      3.145204
  H      -5.272660     -7.596236      4.123616
  H      -5.498507     -6.228587      1.398125
  H      -4.734977     -7.808719      1.721090
  H      -3.530924     -3.413982      0.312299
  H      -4.908846     -4.090971      1.151474
  H      -2.099301     -5.287155      1.242282
  H      -3.445449     -5.972413      0.280989
  C       1.454117      0.339311      1.444367
  C       0.330196     -0.594761      1.897189
  C      -0.369088     -1.407084      0.784996
  C      -1.066129     -0.470387     -0.219190
  C       0.681566     -2.220984      0.002317
  C      -1.352378     -2.476514      1.353241
  C      -2.481883     -2.194888      2.399940
  C      -1.825711     -2.053992      3.784268
  C      -3.308612     -0.937082      2.073307
  C      -7.541473     -2.225579      1.236166
  C      -7.396800     -3.475443      2.103860
  C      -8.690421     -4.048739      2.717915
  C      -9.441347     -2.976591      3.530357
  C      -9.632420     -4.515806      1.590225
  C      -8.394018     -5.319070      3.568184
  C      -7.263978     -5.393883      4.643529
  C      -7.570139     -6.621829      5.537629
  C      -7.302923     -4.188021      5.576658
  C      -0.627998     -2.797080      9.958184
  C      -1.197184     -3.313108      8.635090
  C      -0.468893     -4.523596      7.997523
  C      -0.480724     -5.728165      8.948987
  C       0.998564     -4.140406      7.725215
  C      -1.076982     -4.841553      6.599537
  C      -2.431242     -5.574409      6.349628
  C      -3.594855     -4.994332      7.154207
  C      -2.361646     -7.082545      6.680547
  H       1.105876      1.078400      0.708164
  H       1.851491      0.897928      2.304302
  H       2.293483     -0.210657      0.995810
  H       0.734185     -1.302891      2.640090
  H      -0.426978      0.004716      2.425304
  H      -1.639862     -1.054653     -0.955095
  H      -1.756796      0.229051      0.267581
  H      -0.327573      0.123324     -0.776929
  H       1.270003     -2.859102      0.679889
  H       1.375611     -1.566757     -0.543390
  H       0.189857     -2.873178     -0.735599
  H      -1.798693     -2.920643      0.452941
  H      -0.734236     -3.274784      1.800249
  H      -1.368706     -1.066481      3.918818
  H      -1.041023     -2.814781      3.906789
  H      -2.559280     -2.217331      4.581683
  H      -4.118102     -0.831952      2.810035
  H      -2.701660     -0.020491      2.097985
  H      -3.775567     -1.013456      1.080057
  H      -6.555972     -1.917065      0.855835
  H      -8.194773     -2.389005      0.366600
  H      -7.947998     -1.378172      1.806821
  H      -6.681518     -3.255772      2.911280
  H      -6.933366     -4.277964      1.505634
  H      -9.858335     -2.207370      2.864074
  H     -10.282304     -3.429190      4.077868
  H      -8.795532     -2.470948      4.257774
  H     -10.531018     -4.996541      2.007513
  H      -9.129482     -5.248048      0.939539
  H      -9.966045     -3.675143      0.965317
  H      -8.217884     -6.143982      2.856821
  H      -9.340396     -5.579577      4.074758
  H      -6.735894     -6.794000      6.234251
  H      -7.732881     -7.541345      4.959572
  H      -8.480125     -6.436593      6.126637
  H      -8.312691     -4.080286      5.996324
  H      -6.600421     -4.339211      6.409553
  H      -7.028101     -3.261824      5.064695
  H      -0.638167     -3.571897     10.738723
  H       0.405489     -2.436965      9.856575
  H      -1.232107     -1.955323     10.327050
  H      -1.195456     -2.492956      7.896579
  H      -2.252199     -3.575094      8.792037
  H      -0.059146     -6.619506      8.461554
  H      -1.496951     -5.974045      9.288606
  H       0.125994     -5.523539      9.843175
  H       1.539197     -4.982335      7.266929
  H       1.525701     -3.870510      8.651165
  H       1.059107     -3.283629      7.035678
  H      -0.314949     -5.423479      6.053659
  H      -1.155967     -3.879801      6.067210
  H      -3.478499     -5.222199      8.222186
  H      -3.675328     -3.910001      7.020272
  H      -4.536117     -5.453040      6.811002
  H      -3.262871     -7.579433      6.292424
  H      -1.479902     -7.575708      6.248178
  H      -2.325986     -7.244466      7.764388
  N      -4.626920     -2.784252      5.078671
  H      -4.458614     -1.835979      4.746292
  H      -5.196061     -2.729542      5.922565
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.423416956968
  N      -3.401165     -3.351487      2.476935
  C      -3.800500     -3.973271      1.220788
  C      -3.193386     -5.374268      1.187548
  N      -3.674019     -6.077970      2.403082
  C      -4.940841     -6.789734      2.145019
  C      -5.753701     -6.874267      3.418667
  N      -5.909816     -5.547435      4.036075
  Mo     -4.203405     -4.447379      4.006398
  N      -2.732559     -5.419235      4.905132
  C      -1.820021     -6.087855      3.972409
  C      -2.637884     -6.939249      3.012490
  H      -1.093967     -6.732583      4.489865
  H      -1.229966     -5.345719      3.401114
  H      -3.140141     -7.732239      3.584138
  H      -2.015404     -7.413639      2.231732
  H      -6.724819     -7.319597      3.147493
  H      -5.278585     -7.588921      4.120909
  H      -5.506559     -6.206480      1.403948
  H      -4.748837     -7.791875      1.716230
  H      -3.513599     -3.394241      0.328616
  H      -4.899357     -4.065081      1.159450
  H      -2.100491     -5.287001      1.245371
  H      -3.454175     -5.954604      0.283357
  C       1.453576      0.354958      1.440035
  C       0.329696     -0.575974      1.900011
  C      -0.361004     -1.405291      0.795660
  C      -1.058739     -0.483950     -0.222428
  C       0.697377     -2.223718      0.026995
  C      -1.341429     -2.472263      1.373417
  C      -2.472224     -2.186162      2.417393
  C      -1.820653     -2.040319      3.801336
  C      -3.296890     -0.928232      2.087751
  C      -7.587950     -2.248499      1.185163
  C      -7.421834     -3.481470      2.073132
  C      -8.705441     -4.054123      2.705931
  C      -9.460926     -2.977214      3.507499
  C      -9.648611     -4.543890      1.589158
  C      -8.397598     -5.311778      3.571211
  C      -7.267169     -5.381142      4.647500
  C      -7.576765     -6.607535      5.542439
  C      -7.306235     -4.173807      5.578744
  C      -0.605608     -2.802605      9.950682
  C      -1.180497     -3.320149      8.630721
  C      -0.456483     -4.533096      7.992971
  C      -0.465854     -5.735087      8.947731
  C       1.010157     -4.152217      7.713642
  C      -1.070446     -4.853406      6.598078
  C      -2.426326     -5.584506      6.353641
  C      -3.589361     -5.002372      7.158612
  C      -2.357543     -7.092371      6.687370
  H       1.106200      1.084478      0.694078
  H       1.847128      0.924494      2.294550
  H       2.295393     -0.198645      1.000696
  H       0.730984     -1.272895      2.654765
  H      -0.432063      0.028653      2.415250
  H      -1.626843     -1.079905     -0.953212
  H      -1.754547      0.218126      0.253166
  H      -0.321047      0.106455     -0.784662
  H       1.285499     -2.851160      0.714529
  H       1.390913     -1.572639     -0.523136
  H       0.211899     -2.886470     -0.705371
  H      -1.786895     -2.926013      0.477023
  H      -0.722281     -3.264784      1.828696
  H      -1.363337     -1.052406      3.931212
  H      -1.035368     -2.799902      3.929560
  H      -2.555147     -2.200294      4.597360
  H      -4.101572     -0.816013      2.828685
  H      -2.687436     -0.013470      2.104711
  H      -3.769042     -1.008355      1.097515
  H      -6.610688     -1.939449      0.786542
  H      -8.251277     -2.432812      0.327444
  H      -7.994170     -1.394471      1.745997
  H      -6.699171     -3.241292      2.868075
  H      -6.957851     -4.290666      1.483919
  H      -9.882225     -2.217034      2.833610
  H     -10.299155     -3.429127      4.059607
  H      -8.817628     -2.461108      4.229598
  H     -10.540354     -5.028565      2.016374
  H      -9.141276     -5.278616      0.944707
  H      -9.993144     -3.713957      0.955921
  H      -8.219573     -6.142308      2.866964
  H      -9.342201     -5.570701      4.081869
  H      -6.745062     -6.778971      6.242224
  H      -7.737809     -7.528004      4.965331
  H      -8.488576     -6.421394      6.128081
  H      -8.315941     -4.065467      5.998414
  H      -6.603766     -4.323930      6.411935
  H      -7.031690     -3.248859      5.064654
  H      -0.615130     -3.575761     10.732868
  H       0.428377     -2.445415      9.844381
  H      -1.206252     -1.958484     10.319677
  H      -1.180077     -2.501323      7.890817
  H      -2.235327     -3.580305      8.792013
  H      -0.047311     -6.628252      8.461146
  H      -1.481022     -5.978642      9.292013
  H       0.144582     -5.528887      9.839028
  H       1.547912     -4.996004      7.255390
  H       1.541451     -3.880519      8.636640
  H       1.068897     -3.297371      7.021608
  H      -0.312034     -5.438078      6.049692
  H      -1.150069     -3.892750      6.063835
  H      -3.472331     -5.228508      8.226961
  H      -3.669487     -3.917963      7.023103
  H      -4.530690     -5.461192      6.816154
  H      -3.255626     -7.590606      6.293563
  H      -1.472477     -7.585947      6.262657
  H      -2.329802     -7.252190      7.771569
  N      -4.615965     -2.784599      5.099528
  H      -4.459243     -1.835541      4.763899
  H      -5.192861     -2.733330      5.938353
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.423509181895
  N      -3.396039     -3.348290      2.473374
  C      -3.798760     -3.967874      1.216434
  C      -3.194511     -5.370412      1.181665
  N      -3.673400     -6.073644      2.398201
  C      -4.941683     -6.784438      2.142320
  C      -5.751990     -6.870085      3.418265
  N      -5.908470     -5.543633      4.036645
  Mo     -4.200684     -4.443364      4.001970
  N      -2.733407     -5.419131      4.898565
  C      -1.818939     -6.086826      3.966578
  C      -2.636995     -6.936663      3.005768
  H      -1.093637     -6.732056      4.484780
  H      -1.228375     -5.344168      3.396535
  H      -3.139278     -7.730697      3.575949
  H      -2.015044     -7.409721      2.223732
  H      -6.723193     -7.316862      3.149112
  H      -5.274733     -7.584829      4.118973
  H      -5.508609     -6.199805      1.403304
  H      -4.751318     -7.786063      1.711547
  H      -3.509249     -3.389694      0.324858
  H      -4.898091     -4.055662      1.154218
  H      -2.101250     -5.285376      1.235529
  H      -3.459004     -5.949417      0.277733
  C       1.452417      0.371017      1.421989
  C       0.332516     -0.560690      1.890346
  C      -0.347910     -1.410323      0.794489
  C      -1.048759     -0.506721     -0.237400
  C       0.719359     -2.230466      0.040512
  C      -1.325889     -2.476818      1.379013
  C      -2.464074     -2.183040      2.412842
  C      -1.821004     -2.027917      3.800545
  C      -3.289470     -0.928545      2.072249
  C      -7.590639     -2.253999      1.188984
  C      -7.423238     -3.485700      2.078840
  C      -8.705599     -4.052851      2.719961
  C      -9.449398     -2.972280      3.526741
  C      -9.659976     -4.537747      1.610367
  C      -8.397066     -5.311705      3.582915
  C      -7.262541     -5.380553      4.653716
  C      -7.566938     -6.609337      5.548076
  C      -7.301457     -4.174325      5.586795
  C      -0.633481     -2.815987      9.960366
  C      -1.201220     -3.330654      8.636350
  C      -0.466316     -4.534529      7.993354
  C      -0.469045     -5.741727      8.941620
  C       0.998155     -4.141627      7.718870
  C      -1.075885     -4.851291      6.596011
  C      -2.428406     -5.586965      6.347281
  C      -3.594645     -5.013748      7.153968
  C      -2.353152     -7.095960      6.674522
  H       1.103237      1.087212      0.663957
  H       1.839155      0.955783      2.269427
  H       2.299590     -0.183363      0.994016
  H       0.734267     -1.243440      2.657504
  H      -0.436240      0.046265      2.392392
  H      -1.610112     -1.115330     -0.963113
  H      -1.751254      0.195397      0.228048
  H      -0.313727      0.082737     -0.804386
  H       1.308659     -2.845622      0.738032
  H       1.410895     -1.581408     -0.514712
  H       0.241279     -2.905379     -0.685878
  H      -1.763406     -2.941059      0.484491
  H      -0.707034     -3.261868      1.846822
  H      -1.367183     -1.038037      3.926567
  H      -1.035016     -2.784536      3.940967
  H      -2.560973     -2.183965      4.592155
  H      -4.102832     -0.822694      2.804721
  H      -2.685307     -0.010303      2.096998
  H      -3.748817     -1.010414      1.076090
  H      -6.614968     -1.948803      0.782822
  H      -8.260585     -2.437999      0.336280
  H      -7.990435     -1.397295      1.750503
  H      -6.696213     -3.246415      2.870024
  H      -6.964029     -4.297568      1.489196
  H      -9.870852     -2.208995      2.856418
  H     -10.286407     -3.419806      4.084435
  H      -8.798718     -2.460100      4.245338
  H     -10.550495     -5.018422      2.044560
  H      -9.161473     -5.274268      0.960931
  H     -10.005664     -3.705289      0.980932
  H      -8.222668     -6.142826      2.878076
  H      -9.339640     -5.569536      4.097712
  H      -6.732535     -6.779689      6.245042
  H      -7.727347     -7.529262      4.969686
  H      -8.477457     -6.426564      6.136808
  H      -8.310700     -4.067659      6.008565
  H      -6.597667     -4.324885      6.418603
  H      -7.028509     -3.248360      5.073754
  H      -0.638392     -3.593451     10.738432
  H       0.397908     -2.449925      9.858396
  H      -1.241469     -1.978702     10.333113
  H      -1.205785     -2.507925      7.900715
  H      -2.254339     -3.600522      8.793406
  H      -0.042589     -6.629387      8.451655
  H      -1.483327     -5.994656      9.282096
  H       0.137630     -5.535843      9.835626
  H       1.542760     -4.979006      7.256771
  H       1.525948     -3.871394      8.644369
  H       1.052338     -3.282427      7.031774
  H      -0.314498     -5.430201      6.045773
  H      -1.159489     -3.888515      6.066133
  H      -3.476502     -5.243589      8.221486
  H      -3.680274     -3.929222      7.023105
  H      -4.533668     -5.475727      6.809708
  H      -3.247066     -7.597217      6.274717
  H      -1.463670     -7.582957      6.251135
  H      -2.328817     -7.260468      7.758191
  N      -4.616504     -2.779128      5.094469
  H      -4.465921     -1.831415      4.753269
  H      -5.204351     -2.730849      5.925239
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.423664272769
  N      -3.387176     -3.341847      2.476580
  C      -3.794471     -3.951746      1.215596
  C      -3.200545     -5.359022      1.173298
  N      -3.677401     -6.065038      2.388517
  C      -4.947717     -6.772724      2.134563
  C      -5.753283     -6.864174      3.413270
  N      -5.909972     -5.540324      4.037326
  Mo     -4.201268     -4.439208      3.998866
  N      -2.739360     -5.422269      4.890715
  C      -1.822625     -6.085890      3.957322
  C      -2.640379     -6.930742      2.992257
  H      -1.098737     -6.734026      4.474261
  H      -1.231145     -5.340895      3.391321
  H      -3.142456     -7.727811      3.558499
  H      -2.018273     -7.399864      2.207966
  H      -6.724147     -7.313200      3.146231
  H      -5.271559     -7.580684      4.109129
  H      -5.516774     -6.182743      1.401347
  H      -4.761323     -7.772135      1.696905
  H      -3.495048     -3.372642      0.327723
  H      -4.894486     -4.028744      1.148216
  H      -2.106374     -5.281999      1.220807
  H      -3.473501     -5.930935      0.267507
  C       1.441753      0.394096      1.406858
  C       0.324883     -0.536840      1.883865
  C      -0.324600     -1.430287      0.803312
  C      -1.020290     -0.568777     -0.267833
  C       0.765895     -2.258836      0.093506
  C      -1.301930     -2.490406      1.401103
  C      -2.457231     -2.175186      2.409935
  C      -1.833168     -1.991169      3.803156
  C      -3.283177     -0.930396      2.036375
  C      -7.597874     -2.242772      1.215560
  C      -7.427514     -3.476271      2.103055
  C      -8.710120     -4.051587      2.737916
  C      -9.455407     -2.978252      3.552092
  C      -9.664518     -4.530203      1.625091
  C      -8.398912     -5.315171      3.592453
  C      -7.261957     -5.382442      4.659030
  C      -7.559588     -6.613056      5.554082
  C      -7.302251     -4.176599      5.592784
  C      -0.649979     -2.834802      9.968491
  C      -1.217413     -3.341522      8.641449
  C      -0.473221     -4.532020      7.983951
  C      -0.460023     -5.748178      8.920598
  C       0.986098     -4.122235      7.706292
  C      -1.085828     -4.842488      6.587128
  C      -2.431201     -5.590943      6.338987
  C      -3.603638     -5.035599      7.149685
  C      -2.337914     -7.100176      6.659448
  H       1.097129      1.081869      0.620822
  H       1.806639      1.009878      2.241968
  H       2.302925     -0.162419      1.010910
  H       0.719047     -1.188293      2.681368
  H      -0.461623      0.076090      2.350293
  H      -1.559273     -1.207032     -0.985149
  H      -1.741294      0.135592      0.164449
  H      -0.284331      0.015337     -0.839427
  H       1.350440     -2.845388      0.819017
  H       1.458956     -1.618001     -0.469378
  H       0.308330     -2.961176     -0.620352
  H      -1.721593     -2.982836      0.513351
  H      -0.685878     -3.256530      1.901639
  H      -1.383763     -0.997241      3.912882
  H      -1.046970     -2.741483      3.972551
  H      -2.584835     -2.131577      4.586286
  H      -4.105399     -0.817390      2.757926
  H      -2.684547     -0.008210      2.053404
  H      -3.728616     -1.032086      1.035688
  H      -6.622717     -1.931928      0.811522
  H      -8.266033     -2.427071      0.361568
  H      -8.002566     -1.389509      1.778993
  H      -6.706044     -3.235171      2.898643
  H      -6.960167     -4.284068      1.514193
  H      -9.872959     -2.207033      2.888475
  H     -10.295241     -3.430841      4.101669
  H      -8.807612     -2.474536      4.279456
  H     -10.552318     -5.018354      2.056357
  H      -9.164232     -5.258353      0.967552
  H     -10.014433     -3.692764      1.004602
  H      -8.222728     -6.143038      2.883965
  H      -9.339607     -5.578262      4.107878
  H      -6.723274     -6.779314      6.249912
  H      -7.715875     -7.533653      4.975588
  H      -8.470234     -6.434884      6.144067
  H      -8.310864     -4.073513      6.017295
  H      -6.595779     -4.325066      6.422508
  H      -7.033838     -3.249561      5.079154
  H      -0.645815     -3.619561     10.739285
  H       0.378100     -2.459245      9.866696
  H      -1.263480     -2.006109     10.351424
  H      -1.232655     -2.511636      7.913951
  H      -2.267260     -3.623351      8.798957
  H      -0.025336     -6.626675      8.421134
  H      -1.470559     -6.015540      9.261555
  H       0.147055     -5.544392      9.814856
  H       1.536694     -4.950314      7.234445
  H       1.515661     -3.854877      8.631682
  H       1.029122     -3.256623      7.026416
  H      -0.321966     -5.409158      6.027745
  H      -1.182046     -3.876184      6.065850
  H      -3.478164     -5.265019      8.216568
  H      -3.705500     -3.952194      7.021481
  H      -4.536561     -5.510982      6.807785
  H      -3.222255     -7.611369      6.250778
  H      -1.438773     -7.573304      6.240515
  H      -2.319106     -7.268857      7.742793
  N      -4.624138     -2.774380      5.090461
  H      -4.494563     -1.828588      4.736052
  H      -5.221707     -2.732538      5.914072
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.423899203638
  N      -3.376462     -3.331037      2.485616
  C      -3.791157     -3.922427      1.216765
  C      -3.215498     -5.337176      1.158133
  N      -3.688319     -6.051013      2.369736
  C      -4.961713     -6.753765      2.118534
  C      -5.758194     -6.857507      3.402040
  N      -5.913905     -5.538897      4.037275
  Mo     -4.204780     -4.435689      3.994879
  N      -2.750920     -5.432176      4.877672
  C      -1.831758     -6.087585      3.939096
  C      -2.649596     -6.921721      2.964834
  H      -1.110272     -6.742370      4.451053
  H      -1.238730     -5.337328      3.381727
  H      -3.151195     -7.725052      3.522835
  H      -2.027466     -7.382387      2.175654
  H      -6.728850     -7.309647      3.139269
  H      -5.267986     -7.577601      4.088419
  H      -5.534530     -6.153568      1.396418
  H      -4.781708     -7.748527      1.667701
  H      -3.475007     -3.340176      0.336329
  H      -4.892147     -3.980952      1.141609
  H      -2.119968     -5.273697      1.195066
  H      -3.503074     -5.894676      0.248097
  C       1.394057      0.453959      1.381665
  C       0.288617     -0.482188      1.874083
  C      -0.288969     -1.463929      0.828885
  C      -0.967436     -0.694677     -0.321087
  C       0.852401     -2.300276      0.215700
  C      -1.263842     -2.512547      1.450614
  C      -2.451419     -2.161692      2.410550
  C      -1.862889     -1.925440      3.812612
  C      -3.276430     -0.936585      1.974022
  C      -7.592564     -2.231342      1.251710
  C      -7.425436     -3.467683      2.136664
  C      -8.711568     -4.043996      2.766371
  C      -9.449470     -2.973264      3.589975
  C      -9.672217     -4.508447      1.652343
  C      -8.404207     -5.315770      3.609578
  C      -7.261994     -5.389277      4.668397
  C      -7.549671     -6.626798      5.557945
  C      -7.299076     -4.189740      5.610735
  C      -0.663330     -2.857100      9.965591
  C      -1.232641     -3.356960      8.636978
  C      -0.479753     -4.533408      7.964264
  C      -0.445208     -5.756810      8.890745
  C       0.972719     -4.104876      7.678512
  C      -1.099364     -4.839260      6.570122
  C      -2.436626     -5.602897      6.325307
  C      -3.614927     -5.065542      7.140178
  C      -2.324988     -7.112127      6.638452
  H       1.058928      1.079421      0.541229
  H       1.706789      1.132444      2.188805
  H       2.286868     -0.096752      1.053767
  H       0.667344     -1.066188      2.728862
  H      -0.536270      0.132350      2.266620
  H      -1.453667     -1.394149     -1.018881
  H      -1.729030      0.008458      0.037305
  H      -0.228231     -0.119932     -0.898275
  H       1.424585     -2.823092      0.997532
  H       1.548703     -1.674339     -0.359858
  H       0.443318     -3.058922     -0.469812
  H      -1.648847     -3.058790      0.578915
  H      -0.653239     -3.239197      2.011454
  H      -1.419633     -0.925796      3.893178
  H      -1.078299     -2.664165      4.031806
  H      -2.634131     -2.037498      4.581264
  H      -4.115570     -0.806060      2.672926
  H      -2.686565     -0.008343      1.972781
  H      -3.696023     -1.078640      0.967124
  H      -6.616848     -1.920333      0.848064
  H      -8.261474     -2.411843      0.397674
  H      -7.996405     -1.379534      1.818116
  H      -6.709122     -3.229290      2.937328
  H      -6.953391     -4.273416      1.548934
  H      -9.858475     -2.190657      2.934539
  H     -10.294666     -3.425046      4.132322
  H      -8.800473     -2.483260      4.325561
  H     -10.558659     -4.999099      2.083231
  H      -9.177185     -5.230091      0.983730
  H     -10.023345     -3.662813      1.043893
  H      -8.232941     -6.139913      2.895649
  H      -9.343091     -5.579942      4.127550
  H      -6.709536     -6.791894      6.249464
  H      -7.701784     -7.544923      4.974396
  H      -8.459243     -6.457309      6.152181
  H      -8.306331     -4.090363      6.039450
  H      -6.589559     -4.343994      6.436605
  H      -7.032649     -3.258755      5.103185
  H      -0.648495     -3.648429     10.729538
  H       0.361110     -2.472050      9.861901
  H      -1.281644     -2.036968     10.359082
  H      -1.260853     -2.520525      7.917358
  H      -2.278659     -3.651407      8.796754
  H      -0.002919     -6.625911      8.381404
  H      -1.449850     -6.039762      9.236530
  H       0.165449     -5.552719      9.782495
  H       1.528870     -4.923578      7.196804
  H       1.506626     -3.837982      8.601591
  H       1.001335     -3.234246      7.004288
  H      -0.334188     -5.391678      5.998636
  H      -1.211577     -3.869610      6.058255
  H      -3.479621     -5.291300      8.206677
  H      -3.734788     -3.983742      7.012560
  H      -4.540962     -5.556721      6.803030
  H      -3.198480     -7.632942      6.218664
  H      -1.415387     -7.570669      6.226029
  H      -2.314157     -7.285458      7.721246
  N      -4.639456     -2.771718      5.085188
  H      -4.534132     -1.830294      4.711519
  H      -5.242185     -2.736469      5.904903
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.424064987285
  N      -3.370446     -3.324116      2.498421
  C      -3.784541     -3.906365      1.225013
  C      -3.218406     -5.323680      1.157194
  N      -3.693290     -6.044997      2.363215
  C      -4.968170     -6.743208      2.107993
  C      -5.762794     -6.855832      3.391623
  N      -5.917125     -5.541546      4.035444
  Mo     -4.208166     -4.437771      3.998478
  N      -2.757453     -5.440293      4.878038
  C      -1.838825     -6.095148      3.937649
  C      -2.656775     -6.920744      2.955643
  H      -1.122102     -6.756135      4.448086
  H      -1.241113     -5.344193      3.386525
  H      -3.160955     -7.726977      3.507189
  H      -2.033609     -7.377311      2.165074
  H      -6.733687     -7.306683      3.127784
  H      -5.270961     -7.580112      4.072533
  H      -5.540099     -6.135182      1.391667
  H      -4.791136     -7.734532      1.648435
  H      -3.458020     -3.322076      0.349481
  H      -4.885553     -3.955927      1.143408
  H      -2.122420     -5.266885      1.192880
  H      -3.510739     -5.871653      0.242806
  C       1.376180      0.475783      1.374320
  C       0.283519     -0.469362      1.877352
  C      -0.278364     -1.472089      0.843422
  C      -0.950758     -0.726203     -0.324406
  C       0.873429     -2.310577      0.254313
  C      -1.254707     -2.515101      1.471371
  C      -2.447837     -2.153927      2.421882
  C      -1.868488     -1.900066      3.824442
  C      -3.268881     -0.933151      1.965718
  C      -7.599042     -2.237131      1.249941
  C      -7.430997     -3.471616      2.136919
  C      -8.716887     -4.047755      2.767883
  C      -9.453185     -2.975017      3.590904
  C      -9.679495     -4.513047      1.655866
  C      -8.409758     -5.319248      3.611806
  C      -7.265354     -5.395192      4.668782
  C      -7.548632     -6.635583      5.555236
  C      -7.302468     -4.198506      5.614582
  C      -0.645495     -2.851748      9.951090
  C      -1.219907     -3.353867      8.625458
  C      -0.475236     -4.537355      7.956487
  C      -0.443345     -5.756348      8.888768
  C       0.978582     -4.117403      7.664481
  C      -1.100579     -4.846110      6.565385
  C      -2.440068     -5.607894      6.326343
  C      -3.614561     -5.061491      7.140441
  C      -2.334228     -7.116339      6.643848
  H       1.033433      1.084856      0.524837
  H       1.676640      1.169450      2.173095
  H       2.277978     -0.065612      1.055502
  H       0.667582     -1.036642      2.740766
  H      -0.550518      0.138778      2.259880
  H      -1.424501     -1.440269     -1.015980
  H      -1.721598     -0.022924      0.014707
  H      -0.209873     -0.154647     -0.902629
  H       1.443240     -2.816065      1.049312
  H       1.570428     -1.689897     -0.326177
  H       0.476010     -3.084019     -0.421658
  H      -1.637233     -3.070777      0.604444
  H      -0.647158     -3.236536      2.042544
  H      -1.421163     -0.901195      3.892312
  H      -1.089801     -2.639386      4.060504
  H      -2.645656     -1.995124      4.589106
  H      -4.106223     -0.784261      2.663057
  H      -2.674711     -0.007814      1.945881
  H      -3.689938     -1.092762      0.962516
  H      -6.623976     -1.926641      0.844555
  H      -8.268586     -2.419381      0.396799
  H      -8.002573     -1.384532      1.815359
  H      -6.716772     -3.231880      2.938960
  H      -6.956791     -4.277214      1.551327
  H      -9.863591     -2.194112      2.934369
  H     -10.297402     -3.425057      4.136303
  H      -8.802738     -2.483085      4.323843
  H     -10.564990     -5.002723      2.089836
  H      -9.186381     -5.235879      0.987207
  H     -10.032070     -3.668225      1.047205
  H      -8.242571     -6.144178      2.898067
  H      -9.347963     -5.581134      4.132274
  H      -6.707237     -6.799716      6.245266
  H      -7.697959     -7.552651      4.969417
  H      -8.458305     -6.470077      6.150570
  H      -8.309575     -4.101181      6.043950
  H      -6.591935     -4.354404      6.439448
  H      -7.037128     -3.265672      5.109940
  H      -0.635021     -3.639650     10.718599
  H       0.381451     -2.474274      9.844382
  H      -1.257729     -2.025582     10.341385
  H      -1.244359     -2.520295      7.902383
  H      -2.267572     -3.640899      8.788113
  H      -0.007564     -6.629944      8.381590
  H      -1.447799     -6.032663      9.240242
  H       0.172108     -5.550912      9.776885
  H       1.529447     -4.941733      7.186388
  H       1.516238     -3.847586      8.584551
  H       1.009672     -3.251046      6.984909
  H      -0.338241     -5.400657      5.992218
  H      -1.212831     -3.877207      6.052090
  H      -3.476766     -5.280330      8.207947
  H      -3.730297     -3.979822      7.006530
  H      -4.543118     -5.551678      6.808964
  H      -3.210714     -7.634353      6.227160
  H      -1.427301     -7.579721      6.231112
  H      -2.322275     -7.286480      7.727106
  N      -4.647600     -2.774054      5.084380
  H      -4.542760     -1.835556      4.703176
  H      -5.243996     -2.734757      5.908701
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.424261532891
  N      -3.370699     -3.315726      2.518368
  C      -3.782562     -3.889671      1.240799
  C      -3.223800     -5.307335      1.162119
  N      -3.703915     -6.039607      2.359132
  C      -4.979875     -6.731914      2.095303
  C      -5.772289     -6.856939      3.378773
  N      -5.922985     -5.549020      4.034874
  Mo     -4.215813     -4.444251      4.007665
  N      -2.763819     -5.451626      4.882285
  C      -1.850682     -6.108437      3.937979
  C      -2.671823     -6.923143      2.948457
  H      -1.140255     -6.778018      4.445647
  H      -1.246046     -5.359225      3.392415
  H      -3.179871     -7.731695      3.492854
  H      -2.048519     -7.376262      2.156235
  H      -6.744751     -7.302532      3.112591
  H      -5.280359     -7.588147      4.052166
  H      -5.550129     -6.113630      1.386555
  H      -4.804853     -7.718420      1.624587
  H      -3.449213     -3.301139      0.370539
  H      -4.883419     -3.932819      1.154248
  H      -2.127488     -5.256446      1.200067
  H      -3.518787     -5.844488      0.241828
  C       1.390503      0.467551      1.400211
  C       0.306484     -0.484716      1.908139
  C      -0.271033     -1.471559      0.868492
  C      -0.934320     -0.710556     -0.293606
  C       0.870052     -2.319776      0.273738
  C      -1.257975     -2.505972      1.492373
  C      -2.449782     -2.144305      2.446653
  C      -1.873327     -1.882519      3.847319
  C      -3.264147     -0.920786      1.984537
  C      -7.623339     -2.260168      1.221155
  C      -7.449627     -3.488364      2.114242
  C      -8.730621     -4.062384      2.755310
  C      -9.468146     -2.983730      3.571091
  C      -9.693840     -4.540365      1.649923
  C      -8.419328     -5.326982      3.609023
  C      -7.273419     -5.403654      4.667012
  C      -7.555078     -6.645846      5.549819
  C      -7.313809     -4.208798      5.614243
  C      -0.603624     -2.821188      9.912860
  C      -1.186496     -3.334506      8.594906
  C      -0.457756     -4.535628      7.940706
  C      -0.434536     -5.741171      8.890598
  C       0.999347     -4.135380      7.637638
  C      -1.092443     -4.856053      6.555653
  C      -2.438903     -5.609840      6.330142
  C      -3.601946     -5.039361      7.143595
  C      -2.347992     -7.116256      6.661360
  H       1.033380      1.088596      0.565578
  H       1.702559      1.149456      2.204645
  H       2.287979     -0.067741      1.058851
  H       0.704792     -1.066266      2.755776
  H      -0.519802      0.117754      2.314650
  H      -1.416920     -1.415413     -0.988343
  H      -1.697343     -0.000026      0.049273
  H      -0.187090     -0.144133     -0.868318
  H       1.436236     -2.833613      1.066291
  H       1.573287     -1.704895     -0.305750
  H       0.465448     -3.087609     -0.404217
  H      -1.650212     -3.051540      0.623386
  H      -0.656907     -3.241006      2.054827
  H      -1.410865     -0.889981      3.903910
  H      -1.108282     -2.632393      4.094177
  H      -2.653119     -1.954063      4.611333
  H      -4.091867     -0.750366      2.688562
  H      -2.659471     -0.003336      1.943042
  H      -3.699092     -1.089369      0.989440
  H      -6.650683     -1.952673      0.808909
  H      -8.296353     -2.448958      0.371950
  H      -8.024008     -1.403654      1.782487
  H      -6.732442     -3.243810      2.912425
  H      -6.977445     -4.296245      1.530597
  H      -9.887964     -2.214499      2.906685
  H     -10.306187     -3.430530      4.128390
  H      -8.814767     -2.478244      4.292054
  H     -10.577517     -5.027063      2.091374
  H      -9.200838     -5.270000      0.988736
  H     -10.049974     -3.703560      1.032229
  H      -8.258255     -6.156113      2.899006
  H      -9.356779     -5.583354      4.133975
  H      -6.713772     -6.809478      6.239814
  H      -7.701821     -7.562005      4.962021
  H      -8.465758     -6.483118      6.144531
  H      -8.321123     -4.114508      6.043557
  H      -6.602282     -4.362586      6.439092
  H      -7.051995     -3.274896      5.110021
  H      -0.602179     -3.598563     10.691040
  H       0.427851     -2.458308      9.799827
  H      -1.205155     -1.981985     10.291731
  H      -1.201892     -2.510454      7.860769
  H      -2.237599     -3.605450      8.763593
  H      -0.012924     -6.626870      8.392841
  H      -1.439735     -6.000079      9.252860
  H       0.189433     -5.530100      9.771419
  H       1.540248     -4.972847      7.171316
  H       1.542562     -3.856254      8.551640
  H       1.036545     -3.280460      6.944023
  H      -0.335653     -5.420723      5.984820
  H      -1.200908     -3.891357      6.033576
  H      -3.463074     -5.248331      8.212739
  H      -3.702456     -3.957312      6.998154
  H      -4.538991     -5.520034      6.821037
  H      -3.235292     -7.627348      6.259842
  H      -1.451632     -7.594090      6.242236
  H      -2.325566     -7.277057      7.745737
  N      -4.659094     -2.781996      5.087546
  H      -4.547214     -1.847399      4.699033
  H      -5.244549     -2.728432      5.919371
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.424335305594
  N      -3.366890     -3.308990      2.534592
  C      -3.782385     -3.867658      1.250657
  C      -3.236791     -5.289275      1.157603
  N      -3.719343     -6.030520      2.347980
  C      -4.997720     -6.715513      2.078414
  C      -5.784878     -6.854535      3.362640
  N      -5.931385     -5.554382      4.034587
  Mo     -4.224206     -4.448528      4.010664
  N      -2.771342     -5.463125      4.875358
  C      -1.863726     -6.117776      3.924625
  C      -2.689840     -6.921941      2.930489
  H      -1.156274     -6.794370      4.427361
  H      -1.255985     -5.368578      3.382554
  H      -3.199749     -7.733230      3.468787
  H      -2.068347     -7.370754      2.134443
  H      -6.758945     -7.295707      3.095355
  H      -5.290904     -7.593897      4.025533
  H      -5.568262     -6.085028      1.380824
  H      -4.826947     -7.696177      1.593893
  H      -3.439727     -3.273051      0.387775
  H      -4.883356     -3.897764      1.159292
  H      -2.139874     -5.249008      1.191561
  H      -3.540951     -5.813991      0.233145
  C       1.371521      0.491457      1.403190
  C       0.298825     -0.466385      1.924544
  C      -0.243533     -1.495209      0.907139
  C      -0.884612     -0.785849     -0.299100
  C       0.921080     -2.352793      0.375102
  C      -1.235504     -2.514526      1.546206
  C      -2.451490     -2.133844      2.463776
  C      -1.907328     -1.834962      3.868749
  C      -3.258988     -0.922057      1.959087
  C      -7.636239     -2.255252      1.233636
  C      -7.462234     -3.486419      2.121905
  C      -8.741242     -4.062719      2.763803
  C      -9.478802     -2.987774      3.584848
  C      -9.704586     -4.537135      1.657396
  C      -8.428566     -5.330689      3.612411
  C      -7.281339     -5.413833      4.668842
  C      -7.562104     -6.662374      5.542517
  C      -7.324435     -4.225516      5.623706
  C      -0.586365     -2.813440      9.883852
  C      -1.173999     -3.329340      8.568890
  C      -0.444671     -4.528339      7.911368
  C      -0.408614     -5.732030      8.863296
  C       1.008017     -4.121843      7.595777
  C      -1.089892     -4.853782      6.532214
  C      -2.434346     -5.614096      6.320358
  C      -3.593094     -5.043881      7.140486
  C      -2.334321     -7.118759      6.656449
  H       1.012625      1.083519      0.548738
  H       1.661751      1.199965      2.192773
  H       2.282709     -0.035719      1.085985
  H       0.696173     -1.016521      2.793601
  H      -0.543969      0.131228      2.302967
  H      -1.341017     -1.522492     -0.978494
  H      -1.664982     -0.073403     -0.002638
  H      -0.130116     -0.231551     -0.875748
  H       1.471301     -2.828222      1.202128
  H       1.633679     -1.753798     -0.209917
  H       0.543815     -3.151899     -0.282064
  H      -1.605363     -3.094935      0.690055
  H      -0.642000     -3.226233      2.146031
  H      -1.429825     -0.848907      3.902336
  H      -1.161544     -2.588936      4.158985
  H      -2.705672     -1.868497      4.615348
  H      -4.095764     -0.737183      2.649013
  H      -2.654605     -0.005440      1.902386
  H      -3.681291     -1.113584      0.962831
  H      -6.663686     -1.949395      0.819859
  H      -8.311557     -2.440597      0.385320
  H      -8.033249     -1.399022      1.797893
  H      -6.742495     -3.245342      2.919195
  H      -6.992708     -4.292607      1.533521
  H      -9.899998     -2.216826      2.923200
  H     -10.316036     -3.436858      4.141340
  H      -8.824558     -2.484281      4.306559
  H     -10.587232     -5.027239      2.097443
  H      -9.210839     -5.263490      0.993155
  H     -10.062771     -3.698759      1.042887
  H      -8.271629     -6.156970      2.897951
  H      -9.365297     -5.587769      4.138435
  H      -6.720933     -6.829275      6.231921
  H      -7.706941     -7.574784      4.948426
  H      -8.473493     -6.505256      6.137574
  H      -8.330440     -4.139146      6.057831
  H      -6.608517     -4.379215      6.444919
  H      -7.071409     -3.287807      5.122319
  H      -0.580161     -3.590125     10.662689
  H       0.443860     -2.448587      9.765997
  H      -1.188116     -1.975043     10.264138
  H      -1.195655     -2.505523      7.834649
  H      -2.223444     -3.603464      8.743034
  H       0.011341     -6.617115      8.363165
  H      -1.409716     -5.993632      9.235110
  H       0.222586     -5.517247      9.738069
  H       1.549739     -4.958227      7.128459
  H       1.556642     -3.836376      8.504541
  H       1.035183     -3.269384      6.898645
  H      -0.335254     -5.414720      5.954611
  H      -1.209191     -3.890035      6.010788
  H      -3.446895     -5.248988      8.209443
  H      -3.697202     -3.962447      6.991879
  H      -4.531313     -5.527748      6.825697
  H      -3.221441     -7.635742      6.262164
  H      -1.438146     -7.593604      6.233461
  H      -2.304458     -7.275888      7.741201
  N      -4.681124     -2.787267      5.085494
  H      -4.583912     -1.856663      4.683966
  H      -5.272329     -2.729236      5.912897
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.424489914340
  N      -3.368444     -3.316136      2.525174
  C      -3.770620     -3.886086      1.241950
  C      -3.220121     -5.306333      1.163575
  N      -3.711925     -6.040269      2.355456
  C      -4.989763     -6.725250      2.079879
  C      -5.783096     -6.859522      3.361695
  N      -5.928901     -5.557313      4.030435
  Mo     -4.221054     -4.452448      4.005876
  N      -2.767360     -5.462148      4.881224
  C      -1.860209     -6.125449      3.936089
  C      -2.687405     -6.932284      2.945255
  H      -1.155744     -6.801569      4.443746
  H      -1.248585     -5.381597      3.390756
  H      -3.202328     -7.738023      3.486982
  H      -2.066057     -7.387970      2.152915
  H      -6.757551     -7.298273      3.091887
  H      -5.293539     -7.598640      4.028124
  H      -5.555638     -6.096320      1.377279
  H      -4.816162     -7.707566      1.599947
  H      -3.425105     -3.295579      0.377455
  H      -4.870902     -3.920823      1.143427
  H      -2.123648     -5.263282      1.207416
  H      -3.515207     -5.839482      0.241152
  C       1.348847      0.510943      1.390620
  C       0.282850     -0.455066      1.911368
  C      -0.262583     -1.478417      0.890279
  C      -0.916944     -0.763976     -0.305794
  C       0.902470     -2.327061      0.344091
  C      -1.243825     -2.506677      1.531454
  C      -2.455690     -2.139350      2.457766
  C      -1.903641     -1.850448      3.861934
  C      -3.268881     -0.925927      1.965688
  C      -7.609132     -2.253329      1.235159
  C      -7.444654     -3.486734      2.122096
  C      -8.728252     -4.055504      2.761807
  C      -9.459159     -2.975669      3.582672
  C      -9.693715     -4.522398      1.654173
  C      -8.424026     -5.326409      3.609149
  C      -7.277692     -5.415588      4.665878
  C      -7.561846     -6.666006      5.535797
  C      -7.319724     -4.230092      5.624282
  C      -0.580141     -2.814344      9.888121
  C      -1.165110     -3.330941      8.572115
  C      -0.444879     -4.541250      7.925264
  C      -0.428109     -5.740354      8.883627
  C       1.014071     -4.151999      7.617016
  C      -1.084824     -4.866998      6.543385
  C      -2.437489     -5.611423      6.327704
  C      -3.591734     -5.022670      7.141271
  C      -2.357924     -7.115236      6.670760
  H       0.981730      1.109668      0.544580
  H       1.642998      1.212932      2.184554
  H       2.259004     -0.010735      1.061812
  H       0.689731     -1.011954      2.771858
  H      -0.558718      0.136237      2.301918
  H      -1.375809     -1.498725     -0.985499
  H      -1.698479     -0.057774      0.002277
  H      -0.170135     -0.202551     -0.885286
  H       1.460700     -2.804825      1.164283
  H       1.607999     -1.720807     -0.241970
  H       0.525070     -3.123897     -0.315553
  H      -1.617033     -3.084438      0.674526
  H      -0.641051     -3.218549      2.121758
  H      -1.417824     -0.868829      3.897522
  H      -1.163588     -2.612699      4.145146
  H      -2.696852     -1.881195      4.613922
  H      -4.110918     -0.757341      2.652935
  H      -2.669498     -0.005185      1.924606
  H      -3.685326     -1.105424      0.964394
  H      -6.633033     -1.952427      0.825910
  H      -8.281544     -2.434485      0.383708
  H      -8.003786     -1.395346      1.798373
  H      -6.724811     -3.251694      2.920988
  H      -6.980144     -4.295206      1.532561
  H      -9.881522     -2.206543      2.919522
  H     -10.294785     -3.419647      4.145357
  H      -8.799347     -2.470850      4.298225
  H     -10.582191     -5.003090      2.092913
  H      -9.205868     -5.254886      0.992308
  H     -10.042399     -3.681846      1.037351
  H      -8.271863     -6.152488      2.893590
  H      -9.362339     -5.578618      4.134677
  H      -6.720847     -6.837066      6.224464
  H      -7.709576     -7.576429      4.939329
  H      -8.472528     -6.508090      6.131597
  H      -8.326877     -4.141774      6.055146
  H      -6.607379     -4.388484      6.447681
  H      -7.061673     -3.291805      5.126673
  H      -0.586209     -3.587323     10.670590
  H       0.454150     -2.459805      9.774836
  H      -1.176339     -1.968500     10.260486
  H      -1.173152     -2.510688      7.833657
  H      -2.218384     -3.592713      8.741592
  H      -0.016230     -6.632905      8.390161
  H      -1.434191     -5.988047      9.251495
  H       0.201083     -5.528318      9.760466
  H       1.550115     -4.996588      7.158004
  H       1.559381     -3.867016      8.527853
  H       1.054417     -3.303914      6.915280
  H      -0.332489     -5.439885      5.974653
  H      -1.188974     -3.905064      6.015792
  H      -3.454561     -5.228977      8.211266
  H      -3.679435     -3.940263      6.989723
  H      -4.535879     -5.492298      6.822682
  H      -3.255659     -7.620337      6.284882
  H      -1.472197     -7.605489      6.243442
  H      -2.322676     -7.267921      7.755947
  N      -4.686740     -2.789608      5.073609
  H      -4.573918     -1.857914      4.677971
  H      -5.272081     -2.723767      5.904820
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.424695437285
  N      -3.370974     -3.320418      2.519063
  C      -3.762898     -3.901831      1.237984
  C      -3.200371     -5.318857      1.177798
  N      -3.702285     -6.044846      2.371379
  C      -4.976620     -6.733352      2.084712
  C      -5.783110     -6.863479      3.359301
  N      -5.931549     -5.559021      4.023221
  Mo     -4.223673     -4.453606      4.002144
  N      -2.761808     -5.446894      4.888847
  C      -1.855020     -6.122133      3.952778
  C      -2.682956     -6.935925      2.969311
  H      -1.152596     -6.794811      4.467816
  H      -1.240331     -5.385874      3.400151
  H      -3.202767     -7.734120      3.517275
  H      -2.062045     -7.401203      2.181861
  H      -6.756265     -7.299501      3.079974
  H      -5.303251     -7.603601      4.031616
  H      -5.535942     -6.107583      1.374344
  H      -4.795554     -7.716819      1.610521
  H      -3.420135     -3.315875      0.369557
  H      -4.862582     -3.944612      1.134070
  H      -2.104988     -5.266946      1.235904
  H      -3.480076     -5.864236      0.257952
  C       1.345378      0.524307      1.383157
  C       0.282262     -0.445003      1.905021
  C      -0.283402     -1.451604      0.878502
  C      -0.961249     -0.719531     -0.293575
  C       0.871655     -2.291908      0.297971
  C      -1.250959     -2.491113      1.523948
  C      -2.462314     -2.140954      2.455997
  C      -1.903910     -1.866807      3.861351
  C      -3.280977     -0.924363      1.979586
  C      -7.599210     -2.270602      1.212907
  C      -7.438114     -3.499855      2.106487
  C      -8.723409     -4.061392      2.749517
  C      -9.447499     -2.974840      3.567788
  C      -9.693026     -4.526328      1.644701
  C      -8.424385     -5.331498      3.600311
  C      -7.279273     -5.419638      4.658087
  C      -7.563612     -6.670877      5.527470
  C      -7.326232     -4.234543      5.616591
  C      -0.535808     -2.812335      9.885998
  C      -1.124724     -3.326001      8.570446
  C      -0.434539     -4.563596      7.942314
  C      -0.459577     -5.752379      8.913432
  C       1.037171     -4.218199      7.643035
  C      -1.070503     -4.887533      6.557451
  C      -2.441858     -5.595690      6.336918
  C      -3.583142     -4.974428      7.144830
  C      -2.403267     -7.098855      6.688314
  H       0.967303      1.139991      0.554430
  H       1.657763      1.210272      2.184058
  H       2.246077      0.002765      1.029640
  H       0.702502     -1.018934      2.747968
  H      -0.548786      0.144406      2.319781
  H      -1.434358     -1.445082     -0.973395
  H      -1.736686     -0.019376      0.042101
  H      -0.226409     -0.150001     -0.880161
  H       1.443981     -2.781871      1.100942
  H       1.566375     -1.676260     -0.291008
  H       0.482783     -3.078258     -0.367325
  H      -1.622197     -3.068932      0.666092
  H      -0.635931     -3.199807      2.105126
  H      -1.384164     -0.903165      3.896363
  H      -1.191966     -2.655154      4.145238
  H      -2.698016     -1.869583      4.612478
  H      -4.132986     -0.781706      2.660011
  H      -2.688418      0.001491      1.965114
  H      -3.685122     -1.083458      0.969176
  H      -6.620582     -1.972232      0.807554
  H      -8.266479     -2.456903      0.358663
  H      -7.996822     -1.409091      1.768598
  H      -6.717416     -3.262399      2.903677
  H      -6.977140     -4.312743      1.520090
  H      -9.879409     -2.214280      2.900804
  H     -10.274979     -3.414306      4.145433
  H      -8.779433     -2.460424      4.268698
  H     -10.587712     -4.993670      2.085193
  H      -9.212788     -5.269550      0.989213
  H     -10.031273     -3.686962      1.020716
  H      -8.274335     -6.159851      2.887115
  H      -9.364014     -5.579246      4.125517
  H      -6.723381     -6.840562      6.217720
  H      -7.709249     -7.581480      4.930759
  H      -8.475222     -6.514634      6.121957
  H      -8.334173     -4.150066      6.046068
  H      -6.614153     -4.388696      6.440886
  H      -7.071903     -3.296074      5.117784
  H      -0.570250     -3.576600     10.676162
  H       0.508841     -2.487774      9.778240
  H      -1.111506     -1.946474     10.244229
  H      -1.102351     -2.513615      7.823671
  H      -2.186046     -3.555232      8.734590
  H      -0.069804     -6.661563      8.432593
  H      -1.475216     -5.967105      9.275538
  H       0.168764     -5.548804      9.792797
  H       1.554454     -5.082293      7.199091
  H       1.580997     -3.936738      8.555755
  H       1.106240     -3.380085      6.931762
  H      -0.327407     -5.487428      6.004899
  H      -1.141508     -3.929598      6.017605
  H      -3.456622     -5.184464      8.215538
  H      -3.642010     -3.890767      6.990708
  H      -4.539176     -5.417831      6.824459
  H      -3.323916     -7.576548      6.321525
  H      -1.542066     -7.619523      6.247065
  H      -2.352129     -7.247341      7.773367
  N      -4.706395     -2.784965      5.053183
  H      -4.559678     -1.850688      4.674939
  H      -5.273755     -2.707112      5.895813
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.424814020143
  N      -3.369671     -3.325859      2.515578
  C      -3.750441     -3.916843      1.235132
  C      -3.183836     -5.332496      1.189658
  N      -3.696685     -6.051124      2.383946
  C      -4.969906     -6.739142      2.089139
  C      -5.784268     -6.867920      3.359285
  N      -5.931815     -5.563362      4.023564
  Mo     -4.222847     -4.457902      4.000712
  N      -2.757644     -5.442424      4.896314
  C      -1.852966     -6.129909      3.967988
  C      -2.683631     -6.945093      2.988565
  H      -1.156016     -6.803471      4.489523
  H      -1.231980     -5.401255      3.411882
  H      -3.210323     -7.735835      3.540767
  H      -2.064575     -7.419363      2.204865
  H      -6.757566     -7.299595      3.073750
  H      -5.311758     -7.610915      4.033567
  H      -5.523866     -6.112835      1.375119
  H      -4.785401     -7.722759      1.616805
  H      -3.403257     -3.335726      0.365622
  H      -4.849429     -3.962196      1.123172
  H      -2.089292     -5.277107      1.259891
  H      -3.452184     -5.886537      0.271604
  C       1.309541      0.562709      1.358427
  C       0.258552     -0.415872      1.887987
  C      -0.298189     -1.434387      0.868317
  C      -0.984957     -0.716385     -0.307222
  C       0.864878     -2.265583      0.290451
  C      -1.251359     -2.481661      1.523266
  C      -2.465962     -2.141997      2.455193
  C      -1.905291     -1.868941      3.859766
  C      -3.292304     -0.927153      1.988022
  C      -7.579241     -2.263935      1.216099
  C      -7.423537     -3.496050      2.107300
  C      -8.713317     -4.057741      2.741963
  C      -9.439295     -2.971762      3.559422
  C      -9.678175     -4.517572      1.630747
  C      -8.421704     -5.331053      3.590826
  C      -7.281810     -5.423966      4.653394
  C      -7.571571     -6.677673      5.518098
  C      -7.334657     -4.241892      5.615378
  C      -0.501905     -2.816078      9.880363
  C      -1.093657     -3.331098      8.566497
  C      -0.423734     -4.587254      7.953314
  C      -0.479000     -5.767341      8.933712
  C       1.056437     -4.273360      7.660872
  C      -1.057096     -4.910855      6.567089
  C      -2.444137     -5.588203      6.345650
  C      -3.571243     -4.935448      7.148190
  C      -2.439939     -7.089600      6.706150
  H       0.920863      1.172019      0.529640
  H       1.619207      1.254250      2.155588
  H       2.213491      0.049055      1.001816
  H       0.687445     -0.981617      2.732255
  H      -0.577618      0.167184      2.301774
  H      -1.453097     -1.450976     -0.980866
  H      -1.765589     -0.021008      0.025346
  H      -0.255968     -0.144710     -0.899228
  H       1.443087     -2.745624      1.095183
  H       1.552370     -1.645631     -0.302400
  H       0.483051     -3.058928     -0.370744
  H      -1.615873     -3.070821      0.670479
  H      -0.624706     -3.177939      2.107045
  H      -1.356610     -0.921129      3.886367
  H      -1.218486     -2.676240      4.152840
  H      -2.699819     -1.840072      4.610044
  H      -4.146718     -0.798868      2.668054
  H      -2.705755      0.002822      1.986502
  H      -3.692633     -1.076577      0.974756
  H      -6.597330     -1.963106      0.820394
  H      -8.238645     -2.448084      0.355311
  H      -7.982774     -1.404453      1.770801
  H      -6.705903     -3.261004      2.907747
  H      -6.960884     -4.307742      1.520429
  H      -9.872343     -2.212455      2.891695
  H     -10.265828     -3.412082      4.137772
  H      -8.771489     -2.455447      4.259372
  H     -10.578394     -4.980856      2.064270
  H      -9.197218     -5.262798      0.977929
  H     -10.007893     -3.676170      1.004859
  H      -8.270410     -6.157980      2.876199
  H      -9.364465     -5.577598      4.110906
  H      -6.735369     -6.849418      6.212866
  H      -7.714806     -7.587062      4.918883
  H      -8.486192     -6.522140      6.108172
  H      -8.345238     -4.160854      6.039788
  H      -6.626882     -4.396958      6.443045
  H      -7.079559     -3.301618      5.120962
  H      -0.553832     -3.572266     10.677351
  H       0.548843     -2.510747      9.775318
  H      -1.064099     -1.936975     10.227772
  H      -1.051981     -2.526412      7.812205
  H      -2.159919     -3.539001      8.727558
  H      -0.105173     -6.688278      8.462568
  H      -1.501193     -5.958240      9.290799
  H       0.148017     -5.569701      9.815396
  H       1.559792     -5.150828      7.227133
  H       1.599497     -3.995061      8.575055
  H       1.146310     -3.442358      6.943563
  H      -0.323802     -5.533837      6.027412
  H      -1.101003     -3.957218      6.016488
  H      -3.451194     -5.142742      8.220210
  H      -3.606442     -3.851851      6.986871
  H      -4.537586     -5.357925      6.830340
  H      -3.377170     -7.545124      6.353142
  H      -1.598224     -7.634445      6.256154
  H      -2.378495     -7.233895      7.791227
  N      -4.731741     -2.788789      5.034438
  H      -4.585571     -1.854272      4.657304
  H      -5.289600     -2.707076      5.882863
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.424923685121
  N      -3.371155     -3.329694      2.516868
  C      -3.746475     -3.920850      1.234697
  C      -3.177658     -5.336244      1.193776
  N      -3.696546     -6.054009      2.386384
  C      -4.968419     -6.741592      2.084604
  C      -5.788547     -6.874105      3.349981
  N      -5.935436     -5.571934      4.019534
  Mo     -4.227223     -4.464472      3.999301
  N      -2.759079     -5.441217      4.897503
  C      -1.855166     -6.136094      3.973772
  C      -2.686570     -6.950665      2.993885
  H      -1.162906     -6.811971      4.498737
  H      -1.228806     -5.412213      3.417471
  H      -3.216593     -7.738734      3.546823
  H      -2.068084     -7.428485      2.211957
  H      -6.761432     -7.302207      3.057606
  H      -5.321903     -7.621979      4.022904
  H      -5.519674     -6.113360      1.370071
  H      -4.781637     -7.723553      1.609828
  H      -3.395058     -3.340780      0.366111
  H      -4.844777     -3.967159      1.116785
  H      -2.083913     -5.277652      1.271801
  H      -3.437404     -5.892379      0.274358
  C       1.295940      0.577603      1.356893
  C       0.252436     -0.404858      1.893903
  C      -0.301093     -1.430946      0.879783
  C      -0.994677     -0.719231     -0.295700
  C       0.864073     -2.257848      0.300021
  C      -1.247684     -2.481936      1.538630
  C      -2.470552     -2.143387      2.461133
  C      -1.918236     -1.868721      3.868882
  C      -3.297736     -0.931534      1.988408
  C      -7.565841     -2.259755      1.224929
  C      -7.416528     -3.497686      2.109791
  C      -8.709940     -4.057220      2.739297
  C      -9.433643     -2.972713      3.560564
  C      -9.674754     -4.508671      1.624595
  C      -8.424159     -5.335145      3.582923
  C      -7.286751     -5.434510      4.647092
  C      -7.579768     -6.692395      5.505154
  C      -7.340845     -4.257572      5.615656
  C      -0.467865     -2.797180      9.855779
  C      -1.068311     -3.319518      8.548819
  C      -0.416730     -4.592289      7.950180
  C      -0.493254     -5.761981      8.941438
  C       1.069130     -4.304683      7.659283
  C      -1.050192     -4.921166      6.565446
  C      -2.446548     -5.581638      6.347050
  C      -3.563703     -4.909210      7.146337
  C      -2.460971     -7.081381      6.716409
  H       0.900409      1.180236      0.526307
  H       1.603886      1.275090      2.149473
  H       2.201899      0.067943      0.999691
  H       0.685219     -0.962728      2.741211
  H      -0.587098      0.176381      2.304360
  H      -1.464609     -1.456768     -0.964894
  H      -1.774281     -0.023076      0.037697
  H      -0.268771     -0.148936     -0.892956
  H       1.446749     -2.734824      1.103389
  H       1.546760     -1.635420     -0.295625
  H       0.482446     -3.052986     -0.359210
  H      -1.601634     -3.080700      0.688425
  H      -0.618253     -3.167343      2.132111
  H      -1.343233     -0.936297      3.889911
  H      -1.255943     -2.690675      4.177329
  H      -2.719288     -1.807220      4.611052
  H      -4.155516     -0.804923      2.664666
  H      -2.714322      0.000635      1.989948
  H      -3.692562     -1.083054      0.973412
  H      -6.581883     -1.958861      0.834095
  H      -8.223567     -2.436069      0.361232
  H      -7.968736     -1.402955      1.784228
  H      -6.698493     -3.269085      2.911751
  H      -6.955927     -4.308150      1.519614
  H      -9.863909     -2.208738      2.896497
  H     -10.261666     -3.414043      4.136147
  H      -8.765449     -2.461527      4.263959
  H     -10.577551     -4.970240      2.054359
  H      -9.195509     -5.252664      0.969097
  H      -9.999670     -3.662808      1.002115
  H      -8.272142     -6.159510      2.865322
  H      -9.368691     -5.582125      4.099435
  H      -6.746284     -6.867571      6.202229
  H      -7.721067     -7.598865      4.901132
  H      -8.496379     -6.539318      6.092827
  H      -8.351803     -4.180263      6.040149
  H      -6.633205     -4.416502      6.442633
  H      -7.086362     -3.314414      5.126789
  H      -0.528590     -3.542997     10.661873
  H       0.586725     -2.507120      9.746013
  H      -1.017608     -1.906573     10.193754
  H      -1.015609     -2.524905      7.784555
  H      -2.137192     -3.510222      8.713193
  H      -0.130595     -6.692669      8.480726
  H      -1.519787     -5.934772      9.295202
  H       0.132586     -5.565325      9.824151
  H       1.559486     -5.193525      7.233925
  H       1.613994     -4.028141      8.572948
  H       1.174800     -3.480738      6.935995
  H      -0.323746     -5.560198      6.035745
  H      -1.078462     -3.972633      6.004395
  H      -3.440956     -5.105669      8.219958
  H      -3.590011     -3.827289      6.972925
  H      -4.535548     -5.325880      6.837813
  H      -3.407976     -7.524441      6.374007
  H      -1.631643     -7.640276      6.260456
  H      -2.391078     -7.221488      7.801581
  N      -4.756267     -2.792854      5.017237
  H      -4.589669     -1.858735      4.648012
  H      -5.305333     -2.707749      5.870918
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.425042020254
  N      -3.369816     -3.334109      2.523020
  C      -3.741631     -3.919477      1.237813
  C      -3.174929     -5.336340      1.196934
  N      -3.700122     -6.055149      2.385716
  C      -4.971580     -6.739631      2.077735
  C      -5.795037     -6.878812      3.339534
  N      -5.939795     -5.581166      4.018259
  Mo     -4.231240     -4.472726      4.000209
  N      -2.761533     -5.443879      4.897726
  C      -1.860777     -6.147427      3.976941
  C      -2.694526     -6.957195      2.994582
  H      -1.175574     -6.829092      4.503745
  H      -1.227005     -5.428660      3.422570
  H      -3.229280     -7.742426      3.547102
  H      -2.078003     -7.438374      2.213455
  H      -6.768005     -7.302035      3.040583
  H      -5.333866     -7.633771      4.008412
  H      -5.520988     -6.107340      1.365134
  H      -4.784866     -7.718955      1.597349
  H      -3.382400     -3.339283      0.372389
  H      -4.839236     -3.963086      1.113688
  H      -2.081752     -5.276781      1.282258
  H      -3.427388     -5.891219      0.274684
  C       1.282500      0.593066      1.364694
  C       0.246942     -0.394203      1.907909
  C      -0.298075     -1.430631      0.899454
  C      -0.993628     -0.728316     -0.281101
  C       0.872118     -2.253098      0.323753
  C      -1.239054     -2.484866      1.561089
  C      -2.471071     -2.145905      2.473353
  C      -1.927151     -1.871980      3.884076
  C      -3.297647     -0.935716      1.997323
  C      -7.566279     -2.255198      1.231257
  C      -7.417665     -3.495972      2.112791
  C      -8.712723     -4.058593      2.735300
  C      -9.440053     -2.979820      3.560326
  C      -9.673798     -4.505670      1.615571
  C      -8.428468     -5.339879      3.573596
  C      -7.294588     -5.444814      4.640685
  C      -7.592587     -6.706607      5.491631
  C      -7.350089     -4.272402      5.614978
  C      -0.424999     -2.764695      9.812917
  C      -1.038749     -3.302640      8.518723
  C      -0.406846     -4.594515      7.940388
  C      -0.503831     -5.748857      8.947675
  C       1.084399     -4.335524      7.649290
  C      -1.041946     -4.934026      6.559227
  C      -2.447514     -5.578651      6.347358
  C      -3.551973     -4.885414      7.144996
  C      -2.480108     -7.075982      6.726139
  H       0.881857      1.184948      0.528939
  H       1.583296      1.299885      2.151653
  H       2.193448      0.088988      1.012104
  H       0.680969     -0.939731      2.762335
  H      -0.599364      0.184219      2.309492
  H      -1.464729     -1.469596     -0.945186
  H      -1.770843     -0.027035      0.046614
  H      -0.267034     -0.163892     -0.883233
  H       1.455650     -2.727481      1.128007
  H       1.552769     -1.628115     -0.271421
  H       0.492900     -3.049613     -0.335200
  H      -1.580913     -3.094280      0.714122
  H      -0.608137     -3.157712      2.167185
  H      -1.318529     -0.960694      3.899211
  H      -1.296683     -2.711675      4.209788
  H      -2.733038     -1.768423      4.616445
  H      -4.152897     -0.803278      2.675748
  H      -2.714615     -0.003149      1.995469
  H      -3.694514     -1.092238      0.984369
  H      -6.582384     -1.949937      0.844055
  H      -8.222344     -2.428136      0.365619
  H      -7.972550     -1.402466      1.794350
  H      -6.701840     -3.267623      2.917075
  H      -6.953118     -4.304220      1.522666
  H      -9.864652     -2.208495      2.901354
  H     -10.272399     -3.426056      4.126045
  H      -8.776789     -2.476458      4.274063
  H     -10.575644     -4.973226      2.040572
  H      -9.190572     -5.242834      0.955391
  H      -9.999970     -3.655864      0.999011
  H      -8.271774     -6.160707      2.852833
  H      -9.374458     -5.590787      4.085363
  H      -6.763420     -6.886208      6.192499
  H      -7.731736     -7.610017      4.882649
  H      -8.512077     -6.554948      6.075236
  H      -8.360232     -4.200843      6.042476
  H      -6.639568     -4.433403      6.439300
  H      -7.099858     -3.326123      5.130272
  H      -0.488766     -3.495511     10.632430
  H       0.632027     -2.488399      9.692168
  H      -0.962424     -1.862211     10.138999
  H      -0.978872     -2.523321      7.739334
  H      -2.109422     -3.475573      8.691011
  H      -0.150279     -6.690354      8.502101
  H      -1.534486     -5.903679      9.297539
  H       0.119503     -5.548183      9.831254
  H       1.559751     -5.236932      7.233606
  H       1.632519     -4.060264      8.561396
  H       1.206705     -3.520358      6.918695
  H      -0.323063     -5.589527      6.039789
  H      -1.057260     -3.992694      5.985454
  H      -3.420091     -5.064318      8.220448
  H      -3.572363     -3.806480      6.953815
  H      -4.529671     -5.300046      6.852672
  H      -3.436432     -7.506448      6.394011
  H      -1.663076     -7.647860      6.264264
  H      -2.402013     -7.211758      7.811318
  N      -4.785039     -2.798980      4.999782
  H      -4.598111     -1.864823      4.641453
  H      -5.322698     -2.716712      5.860694
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.425141488705
  N      -3.366411     -3.337119      2.527618
  C      -3.730840     -3.916416      1.238276
  C      -3.168938     -5.335530      1.198170
  N      -3.702348     -6.054907      2.382274
  C      -4.973538     -6.735450      2.066484
  C      -5.799158     -6.883207      3.325072
  N      -5.942898     -5.591259      4.014494
  Mo     -4.235348     -4.478943      3.998600
  N      -2.764025     -5.444218      4.897183
  C      -1.866384     -6.156669      3.979640
  C      -2.702096     -6.961398      2.994613
  H      -1.189044     -6.844235      4.508935
  H      -1.224802     -5.443021      3.427706
  H      -3.242621     -7.743454      3.545963
  H      -2.086257     -7.445910      2.215214
  H      -6.772220     -7.302247      3.020727
  H      -5.341374     -7.644854      3.988765
  H      -5.520519     -6.097224      1.357241
  H      -4.786976     -7.711421      1.579008
  H      -3.359642     -3.335853      0.377950
  H      -4.827552     -3.955021      1.104394
  H      -2.076142     -5.277728      1.290880
  H      -3.416132     -5.888658      0.273521
  C       1.259065      0.618921      1.360694
  C       0.237412     -0.376541      1.915202
  C      -0.295152     -1.429645      0.917600
  C      -0.993974     -0.747294     -0.272975
  C       0.884174     -2.247414      0.353887
  C      -1.228035     -2.484641      1.588659
  C      -2.472940     -2.144946      2.484532
  C      -1.945734     -1.863841      3.899235
  C      -3.297785     -0.939504      1.994893
  C      -7.558155     -2.253352      1.241795
  C      -7.414824     -3.497686      2.119105
  C      -8.712427     -4.058418      2.737279
  C      -9.437308     -2.982671      3.568020
  C      -9.673932     -4.496735      1.614528
  C      -8.432087     -5.344803      3.568479
  C      -7.299428     -5.460023      4.635893
  C      -7.599230     -6.729932      5.473825
  C      -7.354802     -4.297191      5.621383
  C      -0.379233     -2.737204      9.771915
  C      -1.005578     -3.287809      8.489281
  C      -0.399486     -4.602187      7.934538
  C      -0.524874     -5.738679      8.958920
  C       1.098424     -4.379871      7.646754
  C      -1.035634     -4.949853      6.555789
  C      -2.451397     -5.573831      6.347801
  C      -3.542925     -4.855480      7.140248
  C      -2.507954     -7.067405      6.736805
  H       0.849098      1.195916      0.519321
  H       1.550519      1.338205      2.139788
  H       2.176757      0.124154      1.012291
  H       0.678730     -0.905895      2.776020
  H      -0.616745      0.194999      2.310292
  H      -1.462500     -1.499098     -0.926767
  H      -1.772756     -0.042640      0.043567
  H      -0.268983     -0.189602     -0.883242
  H       1.467703     -2.711962      1.163768
  H       1.562827     -1.621566     -0.242630
  H       0.513053     -3.051105     -0.300869
  H      -1.555273     -3.112251      0.749363
  H      -0.595022     -3.139253      2.212262
  H      -1.299588     -0.978666      3.907645
  H      -1.356480     -2.721664      4.252364
  H      -2.758480     -1.708419      4.614846
  H      -4.155449     -0.800181      2.668924
  H      -2.716493     -0.005892      1.988027
  H      -3.690451     -1.105943      0.982178
  H      -6.573400     -1.949618      0.855940
  H      -8.215171     -2.419862      0.375631
  H      -7.961563     -1.402030      1.809123
  H      -6.699338     -3.273960      2.925218
  H      -6.951442     -4.305527      1.527440
  H      -9.854962     -2.202982      2.914554
  H     -10.274538     -3.429559      4.126065
  H      -8.775019     -2.489505      4.289654
  H     -10.575179     -4.967699      2.036960
  H      -9.190910     -5.228311      0.948145
  H     -10.000596     -3.641932      1.005220
  H      -8.276028     -6.161288      2.842692
  H      -9.379003     -5.597246      4.077726
  H      -6.772311     -6.916948      6.175304
  H      -7.737089     -7.627295      4.855722
  H      -8.520261     -6.583315      6.056276
  H      -8.362665     -4.234259      6.055426
  H      -6.638607     -4.463147      6.440123
  H      -7.111756     -3.345567      5.144010
  H      -0.451499     -3.452375     10.604439
  H       0.681557     -2.479933      9.643120
  H      -0.900981     -1.820710     10.083977
  H      -0.931907     -2.525053      7.694825
  H      -2.079233     -3.435892      8.666097
  H      -0.184006     -6.692682      8.530498
  H      -1.560754     -5.870356      9.302566
  H       0.094888     -5.535418      9.844407
  H       1.554751     -5.296461      7.243275
  H       1.649075     -4.107316      8.558094
  H       1.242667     -3.575794      6.907934
  H      -0.325663     -5.622795      6.046716
  H      -1.035438     -4.015843      5.970588
  H      -3.406241     -5.017606      8.217598
  H      -3.552232     -3.779678      6.930891
  H      -4.527278     -5.263231      6.860712
  H      -3.474303     -7.481986      6.413718
  H      -1.704709     -7.655208      6.270995
  H      -2.423942     -7.198617      7.822101
  N      -4.819979     -2.801408      4.972153
  H      -4.607802     -1.868685      4.625303
  H      -5.350097     -2.718750      5.837540
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.425226873788
  N      -3.363466     -3.340020      2.533014
  C      -3.721084     -3.911422      1.238876
  C      -3.166146     -5.333311      1.197577
  N      -3.706976     -6.053668      2.377117
  C      -4.978691     -6.729478      2.055159
  C      -5.804581     -6.885501      3.312181
  N      -5.947301     -5.598954      4.011164
  Mo     -4.240649     -4.482804      3.996786
  N      -2.767080     -5.443794      4.894592
  C      -1.873206     -6.163360      3.978651
  C      -2.711750     -6.963743      2.992606
  H      -1.201752     -6.855757      4.509366
  H      -1.226077     -5.453605      3.428267
  H      -3.257430     -7.742638      3.543260
  H      -2.096676     -7.451454      2.214602
  H      -6.778147     -7.300812      3.004353
  H      -5.348630     -7.653004      3.970416
  H      -5.523419     -6.084706      1.350168
  H      -4.793489     -7.702202      1.560420
  H      -3.337456     -3.329348      0.384853
  H      -4.816972     -3.943258      1.095352
  H      -2.073445     -5.279807      1.295190
  H      -3.411798     -5.883454      0.270862
  C       1.239033      0.641853      1.369052
  C       0.229161     -0.361646      1.930827
  C      -0.288653     -1.430494      0.942635
  C      -0.985675     -0.769721     -0.261046
  C       0.901250     -2.245075      0.396656
  C      -1.216010     -2.484023      1.622707
  C      -2.476177     -2.143609      2.498009
  C      -1.969551     -1.854553      3.918089
  C      -3.297946     -0.943068      1.991809
  C      -7.559838     -2.256955      1.243673
  C      -7.418326     -3.500570      2.121927
  C      -8.716634     -4.061104      2.738352
  C      -9.440305     -2.987419      3.572390
  C      -9.678905     -4.495145      1.614658
  C      -8.437098     -5.350273      3.565348
  C      -7.304842     -5.471983      4.632711
  C      -7.605152     -6.747592      5.461304
  C      -7.360119     -4.315979      5.625670
  C      -0.330993     -2.710509      9.724634
  C      -0.969873     -3.273976      8.453955
  C      -0.388257     -4.608886      7.922486
  C      -0.536810     -5.725920      8.965101
  C       1.114303     -4.420174      7.634952
  C      -1.028468     -4.965449      6.547575
  C      -2.453840     -5.569255      6.345922
  C      -3.531767     -4.826878      7.134435
  C      -2.533348     -7.058757      6.743773
  H       0.823133      1.205725      0.521928
  H       1.519415      1.371771      2.142277
  H       2.163865      0.156199      1.026747
  H       0.676871     -0.876869      2.797123
  H      -0.632509      0.202139      2.320585
  H      -1.448657     -1.533414     -0.904740
  H      -1.768007     -0.062468      0.040371
  H      -0.260302     -0.219279     -0.877407
  H       1.480326     -2.699374      1.215396
  H       1.581457     -1.619642     -0.198506
  H       0.541302     -3.056417     -0.254837
  H      -1.525960     -3.132451      0.792618
  H      -0.582523     -3.118491      2.266311
  H      -1.284678     -0.998975      3.922652
  H      -1.427402     -2.730117      4.301121
  H      -2.787980     -1.645052      4.613478
  H      -4.162596     -0.799675      2.656081
  H      -2.719208     -0.008046      1.983988
  H      -3.680652     -1.117819      0.976844
  H      -6.574967     -1.954663      0.857111
  H      -8.217657     -2.422860      0.378014
  H      -7.961770     -1.404913      1.811061
  H      -6.704435     -3.276473      2.929524
  H      -6.953997     -4.309011      1.531817
  H      -9.852097     -2.201991      2.922074
  H     -10.281981     -3.433891      4.124093
  H      -8.779304     -2.501578      4.300031
  H     -10.577920     -4.970809      2.036621
  H      -9.195217     -5.221531      0.943187
  H     -10.009110     -3.637744      1.011056
  H      -8.281673     -6.163879      2.836193
  H      -9.384174     -5.604421      4.073522
  H      -6.779553     -6.939892      6.162891
  H      -7.742326     -7.640663      4.836933
  H      -8.527115     -6.604637      6.043165
  H      -8.365079     -4.260972      6.067355
  H      -6.637125     -4.483168      6.438338
  H      -7.126286     -3.360487      5.151975
  H      -0.408976     -3.410767     10.569269
  H       0.732508     -2.469735      9.587228
  H      -0.839093     -1.782102     10.023576
  H      -0.884776     -2.527748      7.645060
  H      -2.045781     -3.398746      8.635460
  H      -0.207595     -6.691624      8.554257
  H      -1.576171     -5.836580      9.305371
  H       0.081276     -5.517104      9.850449
  H       1.552511     -5.350962      7.244201
  H       1.668899     -4.147521      8.543805
  H       1.276295     -3.628687      6.886308
  H      -0.328379     -5.654574      6.046830
  H      -1.015095     -4.038979      5.951326
  H      -3.389286     -4.973362      8.213120
  H      -3.530192     -3.754404      6.907822
  H      -4.522688     -5.227152      6.867859
  H      -3.509445     -7.457732      6.430394
  H      -1.744243     -7.661755      6.273361
  H      -2.442540     -7.186498      7.828923
  N      -4.852450     -2.802457      4.946798
  H      -4.614743     -1.870653      4.614825
  H      -5.374663     -2.721247      5.817066
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.425278850637
  N      -3.359409     -3.343274      2.536623
  C      -3.715865     -3.907064      1.239377
  C      -3.167840     -5.330997      1.193406
  N      -3.708635     -6.052585      2.371407
  C      -4.982854     -6.724123      2.051240
  C      -5.805285     -6.881658      3.310894
  N      -5.947630     -5.596375      4.011880
  Mo     -4.239191     -4.480978      3.997816
  N      -2.766319     -5.446242      4.892094
  C      -1.874072     -6.163826      3.972914
  C      -2.714340     -6.962541      2.987699
  H      -1.201472     -6.856868      4.501613
  H      -1.228560     -5.452373      3.423005
  H      -3.260578     -7.741145      3.538054
  H      -2.099106     -7.450304      2.209539
  H      -6.779722     -7.296864      3.005473
  H      -5.346944     -7.649736      3.966682
  H      -5.527121     -6.075632      1.349513
  H      -4.801839     -7.696233      1.553473
  H      -3.325641     -3.322356      0.390153
  H      -4.811687     -3.932505      1.092155
  H      -2.074412     -5.284426      1.286576
  H      -3.421028     -5.876785      0.266248
  C       1.227916      0.650606      1.370787
  C       0.224648     -0.358433      1.934589
  C      -0.283878     -1.435712      0.951370
  C      -0.978396     -0.789909     -0.261337
  C       0.913136     -2.249161      0.419215
  C      -1.208512     -2.486373      1.638729
  C      -2.475747     -2.145527      2.503617
  C      -1.977099     -1.851949      3.925275
  C      -3.297244     -0.948722      1.987904
  C      -7.570185     -2.256954      1.237279
  C      -7.424879     -3.496796      2.119535
  C      -8.720921     -4.058416      2.739665
  C      -9.443718     -2.984212      3.573496
  C      -9.685540     -4.494845      1.618861
  C      -8.438122     -5.346636      3.567456
  C      -7.305039     -5.469780      4.634484
  C      -7.605387     -6.746640      5.460454
  C      -7.358606     -4.315285      5.628567
  C      -0.330866     -2.704216      9.713601
  C      -0.969136     -3.272429      8.444771
  C      -0.385901     -4.608345      7.917156
  C      -0.532725     -5.721557      8.964094
  C       1.116076     -4.418896      7.628180
  C      -1.027190     -4.967842      6.543284
  C      -2.451081     -5.574329      6.343562
  C      -3.531385     -4.835929      7.133349
  C      -2.526937     -7.064312      6.737880
  H       0.810304      1.209020      0.520855
  H       1.501405      1.384898      2.142395
  H       2.156950      0.170354      1.032345
  H       0.678658     -0.868135      2.801333
  H      -0.640207      0.198689      2.326073
  H      -1.434222     -1.563061     -0.898826
  H      -1.766501     -0.084733      0.029662
  H      -0.253680     -0.241552     -0.880389
  H       1.486679     -2.696601      1.245579
  H       1.596512     -1.624699     -0.173403
  H       0.562759     -3.065928     -0.230761
  H      -1.509057     -3.149591      0.816422
  H      -0.573736     -3.107511      2.293910
  H      -1.280743     -1.005700      3.925595
  H      -1.450197     -2.732152      4.319365
  H      -2.793577     -1.626223      4.617240
  H      -4.168119     -0.806902      2.644396
  H      -2.721566     -0.012083      1.980643
  H      -3.672055     -1.127276      0.970539
  H      -6.587101     -1.956721      0.844807
  H      -8.231677     -2.426969      0.375175
  H      -7.969201     -1.401918      1.802319
  H      -6.711414     -3.269433      2.926530
  H      -6.959930     -4.306317      1.531446
  H      -9.850794     -2.196713      2.922550
  H     -10.289328     -3.427928      4.121422
  H      -8.783571     -2.501645      4.303954
  H     -10.580383     -4.975714      2.043981
  H      -9.201007     -5.217899      0.944350
  H     -10.022904     -3.638451      1.017916
  H      -8.283997     -6.160104      2.837855
  H      -9.384445     -5.601343      4.077001
  H      -6.779313     -6.941378      6.160956
  H      -7.744046     -7.638362      4.834432
  H      -8.526864     -6.604190      6.043211
  H      -8.361693     -4.261237      6.074656
  H      -6.632289     -4.482180      6.438237
  H      -7.128723     -3.359316      5.154055
  H      -0.403550     -3.404346     10.558886
  H       0.731119     -2.458309      9.573523
  H      -0.843322     -1.778275     10.012682
  H      -0.886015     -2.528162      7.633851
  H      -2.044992     -3.397692      8.626818
  H      -0.198983     -6.687698      8.557880
  H      -1.571913     -5.834715      9.304085
  H       0.083360     -5.506234      9.849290
  H       1.554554     -5.350548      7.239707
  H       1.671530     -4.143104      8.535550
  H       1.276268     -3.629676      6.876743
  H      -0.327003     -5.655442      6.040759
  H      -1.017111     -4.041817      5.946527
  H      -3.386512     -4.980249      8.211964
  H      -3.534455     -3.763581      6.905417
  H      -4.520655     -5.240883      6.868189
  H      -3.501278     -7.466442      6.422785
  H      -1.735050     -7.663979      6.267753
  H      -2.437402     -7.194104      7.823025
  N      -4.848585     -2.799047      4.947551
  H      -4.598130     -1.866124      4.628174
  H      -5.368110     -2.724570      5.820092
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.425320244006
  N      -3.354313     -3.348925      2.537776
  C      -3.704493     -3.914040      1.238779
  C      -3.159402     -5.338971      1.196820
  N      -3.705450     -6.058460      2.374001
  C      -4.980755     -6.726200      2.050924
  C      -5.805780     -6.882815      3.309444
  N      -5.947505     -5.597786      4.010654
  Mo     -4.237427     -4.483218      3.997589
  N      -2.765517     -5.448855      4.895151
  C      -1.874067     -6.171212      3.978891
  C      -2.715705     -6.969973      2.994471
  H      -1.204176     -6.864826      4.510238
  H      -1.225708     -5.462941      3.428177
  H      -3.265747     -7.745138      3.545784
  H      -2.100365     -7.461991      2.218832
  H      -6.780283     -7.296224      3.001764
  H      -5.350085     -7.652468      3.965176
  H      -5.521587     -6.074986      1.349131
  H      -4.801658     -7.698348      1.552528
  H      -3.307636     -3.330809      0.391852
  H      -4.799450     -3.936625      1.084018
  H      -2.066039     -5.296096      1.292217
  H      -3.412360     -5.885088      0.269730
  C       1.196954      0.679196      1.345081
  C       0.209771     -0.339155      1.920509
  C      -0.290509     -1.428913      0.947232
  C      -0.993518     -0.800341     -0.269231
  C       0.913606     -2.234885      0.419696
  C      -1.202847     -2.482844      1.646324
  C      -2.474291     -2.148668      2.508211
  C      -1.976488     -1.855901      3.930494
  C      -3.298176     -0.952432      1.994940
  C      -7.559520     -2.248600      1.241444
  C      -7.416916     -3.491950      2.119124
  C      -8.714924     -4.053134      2.736330
  C      -9.436900     -2.978679      3.570742
  C      -9.678766     -4.485611      1.613302
  C      -8.436378     -5.343563      3.562311
  C      -7.305767     -5.471245      4.631500
  C      -7.609354     -6.749997      5.453439
  C      -7.360965     -4.319569      5.628645
  C      -0.317495     -2.704848      9.708779
  C      -0.956801     -3.273812      8.440680
  C      -0.384375     -4.618058      7.922089
  C      -0.547149     -5.724405      8.973778
  C       1.120427     -4.444592      7.638472
  C      -1.023616     -4.978839      6.547688
  C      -2.451849     -5.574596      6.347577
  C      -3.527707     -4.826302      7.134084
  C      -2.538701     -7.062612      6.746460
  H       0.767593      1.228483      0.494897
  H       1.466628      1.420525      2.111282
  H       2.129416      0.208101      1.003226
  H       0.677065     -0.839177      2.786095
  H      -0.658720      0.209206      2.316061
  H      -1.441623     -1.584398     -0.898953
  H      -1.789385     -0.102299      0.017838
  H      -0.275890     -0.249182     -0.894018
  H       1.491038     -2.671989      1.248967
  H       1.591415     -1.607816     -0.176582
  H       0.571293     -3.058774     -0.225574
  H      -1.494373     -3.159991      0.832203
  H      -0.559189     -3.088251      2.307591
  H      -1.264564     -1.022754      3.926704
  H      -1.466695     -2.743803      4.330356
  H      -2.789061     -1.611317      4.621035
  H      -4.171886     -0.817657      2.648887
  H      -2.724937     -0.014219      1.994246
  H      -3.668679     -1.126054      0.975104
  H      -6.575520     -1.949537      0.850391
  H      -8.220817     -2.414304      0.378302
  H      -7.956532     -1.394068      1.808622
  H      -6.703612     -3.269618      2.927490
  H      -6.953601     -4.300023      1.527773
  H      -9.840946     -2.189604      2.919762
  H     -10.284692     -3.420897      4.116509
  H      -8.776805     -2.498310      4.302693
  H     -10.575074     -4.966139      2.035740
  H      -9.194385     -5.208032      0.937903
  H     -10.014078     -3.627522      1.013559
  H      -8.283183     -6.156169      2.831564
  H      -9.384398     -5.596798      4.069546
  H      -6.785056     -6.947144      6.155411
  H      -7.747462     -7.640179      4.825080
  H      -8.532004     -6.608260      6.034533
  H      -8.365132     -4.266361      6.072557
  H      -6.636694     -4.488298      6.439705
  H      -7.130211     -3.362390      5.157081
  H      -0.397297     -3.400955     10.556720
  H       0.746616     -2.467134      9.570251
  H      -0.824220     -1.774124     10.002747
  H      -0.864007     -2.534381      7.626356
  H      -2.034363     -3.387983      8.619694
  H      -0.220408     -6.695835      8.574375
  H      -1.589017     -5.826097      9.309225
  H       0.066536     -5.510052      9.860881
  H       1.551800     -5.382704      7.257572
  H       1.674555     -4.168129      8.546483
  H       1.290795     -3.661664      6.882690
  H      -0.327551     -5.675249      6.051687
  H      -1.002595     -4.056092      5.945676
  H      -3.384631     -4.968432      8.213311
  H      -3.523468     -3.754686      6.903029
  H      -4.519546     -5.225269      6.869748
  H      -3.517437     -7.457962      6.436502
  H      -1.753556     -7.670388      6.275251
  H      -2.445853     -7.190294      7.831736
  N      -4.856656     -2.803367      4.942723
  H      -4.592872     -1.869019      4.639380
  H      -5.369883     -2.734307      5.819467
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.425359440668
  N      -3.348495     -3.354147      2.536382
  C      -3.698392     -3.921833      1.237851
  C      -3.156145     -5.347724      1.198558
  N      -3.702396     -6.064372      2.377719
  C      -4.979882     -6.728357      2.056063
  C      -5.806162     -6.879814      3.314476
  N      -5.945922     -5.592977      4.013030
  Mo     -4.232700     -4.482004      3.998997
  N      -2.763875     -5.453325      4.898631
  C      -1.872890     -6.177618      3.983408
  C      -2.715250     -6.976717      2.999839
  H      -1.203482     -6.870798      4.515817
  H      -1.223647     -5.471225      3.431273
  H      -3.266958     -7.749902      3.552210
  H      -2.099968     -7.471596      2.225812
  H      -6.781142     -7.291874      3.006564
  H      -5.352377     -7.649414      3.971605
  H      -5.518493     -6.075792      1.353788
  H      -4.804426     -7.701928      1.559195
  H      -3.299592     -3.340826      0.390496
  H      -4.793123     -3.941799      1.080958
  H      -2.062363     -5.309469      1.290703
  H      -3.413318     -5.893859      0.272503
  C       1.176220      0.697427      1.319643
  C       0.203493     -0.330504      1.902672
  C      -0.296467     -1.423681      0.932909
  C      -1.010097     -0.800119     -0.279772
  C       0.909220     -2.223336      0.399503
  C      -1.198356     -2.482208      1.638899
  C      -2.468292     -2.153766      2.505678
  C      -1.959405     -1.861683      3.924740
  C      -3.296239     -0.957021      1.999700
  C      -7.550177     -2.240477      1.245005
  C      -7.409076     -3.485643      2.120522
  C      -8.709086     -4.048176      2.733231
  C      -9.434334     -2.973178      3.564450
  C      -9.668674     -4.482009      1.607130
  C      -8.433197     -5.337737      3.561273
  C      -7.304431     -5.463768      4.632325
  C      -7.610366     -6.739792      5.457977
  C      -7.361681     -4.309273      5.626322
  C      -0.335894     -2.717271      9.726270
  C      -0.969790     -3.284428      8.454434
  C      -0.389042     -4.623424      7.931369
  C      -0.546865     -5.734132      8.979150
  C       1.114893     -4.440155      7.649904
  C      -1.024654     -4.983080      6.555019
  C      -2.451549     -5.580698      6.351173
  C      -3.530843     -4.837817      7.138339
  C      -2.535328     -7.070031      6.746805
  H       0.734216      1.245807      0.475252
  H       1.448072      1.438823      2.085009
  H       2.108688      0.234181      0.967193
  H       0.684956     -0.828979      2.761562
  H      -0.664909      0.209785      2.309138
  H      -1.453554     -1.588487     -0.907566
  H      -1.811595     -0.110574      0.012365
  H      -0.300340     -0.241915     -0.907158
  H       1.492735     -2.657119      1.226372
  H       1.580837     -1.592511     -0.199839
  H       0.569033     -3.049110     -0.244476
  H      -1.486596     -3.165736      0.829112
  H      -0.545315     -3.078723      2.299087
  H      -1.242283     -1.032983      3.911505
  H      -1.450542     -2.751890      4.321063
  H      -2.762689     -1.611301      4.624297
  H      -4.169762     -0.830127      2.655257
  H      -2.724776     -0.017606      2.003642
  H      -3.667158     -1.124633      0.978976
  H      -6.564977     -1.940535      0.857489
  H      -8.208457     -2.405382      0.379366
  H      -7.949072     -1.386510      1.811572
  H      -6.698230     -3.265182      2.931394
  H      -6.944049     -4.292069      1.528133
  H      -9.838190     -2.186336      2.910655
  H     -10.282556     -3.415308      4.109617
  H      -8.775951     -2.489954      4.296182
  H     -10.567075     -4.961713      2.026051
  H      -9.181881     -5.205687      0.934715
  H     -10.001229     -3.624719      1.004581
  H      -8.279637     -6.151856      2.832260
  H      -9.382457     -5.588861      4.067306
  H      -6.786806     -6.934724      6.161453
  H      -7.748313     -7.632135      4.832651
  H      -8.533481     -6.595709      6.037775
  H      -8.368197     -4.252438      6.064557
  H      -6.642389     -4.477085      6.442008
  H      -7.126290     -3.353740      5.153398
  H      -0.412619     -3.417834     10.570790
  H       0.726887     -2.472014      9.590380
  H      -0.849282     -1.791294     10.023714
  H      -0.879571     -2.540748      7.643677
  H      -2.046935     -3.405941      8.631052
  H      -0.215772     -6.702973      8.577016
  H      -1.588217     -5.841487      9.314414
  H       0.065910     -5.519674      9.866916
  H       1.553170     -5.375196      7.269250
  H       1.665849     -4.159773      8.558673
  H       1.280447     -3.656004      6.894293
  H      -0.326363     -5.678309      6.060328
  H      -1.001851     -4.059589      5.953820
  H      -3.391741     -4.986916      8.217252
  H      -3.527056     -3.764764      6.914595
  H      -4.521266     -5.236307      6.867965
  H      -3.513081     -7.467424      6.436408
  H      -1.748926     -7.675827      6.274974
  H      -2.442064     -7.199848      7.831793
  N      -4.844051     -2.803624      4.950931
  H      -4.569561     -1.867661      4.662008
  H      -5.354252     -2.739894      5.829988
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.425383289293
  N      -3.342805     -3.355590      2.537285
  C      -3.689721     -3.922674      1.237795
  C      -3.148743     -5.349245      1.199002
  N      -3.696551     -6.066079      2.377231
  C      -4.974039     -6.728861      2.053216
  C      -5.803184     -6.880708      3.309105
  N      -5.943935     -5.594519      4.009070
  Mo     -4.230821     -4.482804      3.998530
  N      -2.764834     -5.456744      4.900810
  C      -1.871843     -6.181037      3.987573
  C      -2.711156     -6.979059      3.000780
  H      -1.203974     -6.874805      4.521114
  H      -1.220659     -5.475024      3.437246
  H      -3.264231     -7.752754      3.551173
  H      -2.093685     -7.473629      2.228420
  H      -6.777417     -7.292391      2.998523
  H      -5.350962     -7.651161      3.966464
  H      -5.511320     -6.074813      1.351180
  H      -4.798817     -7.701991      1.555383
  H      -3.287350     -3.342052      0.391703
  H      -4.783936     -3.941147      1.077383
  H      -2.054874     -5.312825      1.291469
  H      -3.405627     -5.893873      0.271924
  C       1.165889      0.709527      1.292679
  C       0.201586     -0.319559      1.887609
  C      -0.297572     -1.422076      0.927626
  C      -1.016165     -0.809856     -0.288226
  C       0.909716     -2.220789      0.396628
  C      -1.192889     -2.480232      1.643169
  C      -2.465606     -2.152914      2.507746
  C      -1.956784     -1.855963      3.926248
  C      -3.297696     -0.959922      1.999384
  C      -7.547657     -2.231389      1.254292
  C      -7.407136     -3.481107      2.123701
  C      -8.707204     -4.043932      2.736224
  C      -9.429366     -2.971152      3.573023
  C      -9.669083     -4.472060      1.610026
  C      -8.432122     -5.336707      3.559363
  C      -7.302170     -5.466540      4.628514
  C      -7.608187     -6.744224      5.451839
  C      -7.357925     -4.314078      5.625417
  C      -0.342619     -2.719675      9.730544
  C      -0.976008     -3.288257      8.459016
  C      -0.394647     -4.627509      7.937288
  C      -0.553447     -5.737924      8.985322
  C       1.109716     -4.444370      7.657570
  C      -1.027890     -4.988246      6.560197
  C      -2.455408     -5.583799      6.353501
  C      -3.535423     -4.840177      7.138917
  C      -2.541171     -7.073093      6.750063
  H       0.716234      1.250737      0.447792
  H       1.438685      1.456792      2.051967
  H       2.098488      0.248540      0.937476
  H       0.689908     -0.809235      2.747657
  H      -0.667648      0.219460      2.293982
  H      -1.458592     -1.604191     -0.909168
  H      -1.818633     -0.120233      0.000585
  H      -0.309239     -0.254525     -0.921248
  H       1.496707     -2.647471      1.224731
  H       1.577565     -1.591110     -0.208120
  H       0.570707     -3.051497     -0.241574
  H      -1.475655     -3.173048      0.839445
  H      -0.534896     -3.065505      2.308416
  H      -1.230521     -1.035502      3.906875
  H      -1.456637     -2.748267      4.328614
  H      -2.756607     -1.589936      4.624300
  H      -4.172362     -0.836733      2.654181
  H      -2.730563     -0.017861      2.003079
  H      -3.666982     -1.130302      0.978634
  H      -6.562630     -1.931248      0.866232
  H      -8.208048     -2.391032      0.389268
  H      -7.943897     -1.379460      1.825707
  H      -6.694164     -3.265701      2.934042
  H      -6.944718     -4.285432      1.526405
  H      -9.834652     -2.181743      2.923265
  H     -10.276095     -3.414879      4.119246
  H      -8.768452     -2.490890      4.304505
  H     -10.568019     -4.951206      2.028410
  H      -9.184728     -5.194482      0.934527
  H     -10.000385     -3.611906      1.010795
  H      -8.280344     -6.148814      2.827802
  H      -9.380964     -5.588117      4.065951
  H      -6.784066     -6.940626      6.154212
  H      -7.746786     -7.635283      4.824813
  H      -8.530760     -6.600935      6.032696
  H      -8.364821     -4.256186      6.062559
  H      -6.639977     -4.485560      6.441653
  H      -7.119723     -3.357758      5.155120
  H      -0.418954     -3.419526     10.575692
  H       0.719934     -2.473665      9.594562
  H      -0.856743     -1.793817     10.027131
  H      -0.885522     -2.545283      7.647636
  H      -2.053095     -3.410266      8.635491
  H      -0.222324     -6.707027      8.583892
  H      -1.595126     -5.844803      9.319795
  H       0.058765     -5.523470      9.873509
  H       1.548903     -5.379900      7.279209
  H       1.659199     -4.162153      8.566627
  H       1.276118     -3.661474      6.900815
  H      -0.329553     -5.685734      6.068577
  H      -1.001375     -4.065855      5.957588
  H      -3.399108     -4.990568      8.217994
  H      -3.530120     -3.766903      6.916492
  H      -4.525612     -5.237436      6.865597
  H      -3.519048     -7.469597      6.438904
  H      -1.755093     -7.680071      6.279341
  H      -2.448968     -7.202399      7.835170
  N      -4.841812     -2.805042      4.951389
  H      -4.555457     -1.869039      4.673718
  H      -5.355565     -2.744510      5.828723
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.425391560557
  N      -3.342299     -3.352604      2.548026
  C      -3.692212     -3.915730      1.247938
  C      -3.156026     -5.344337      1.204818
  N      -3.702193     -6.062475      2.382599
  C      -4.981609     -6.722030      2.059865
  C      -5.809749     -6.875202      3.315397
  N      -5.947149     -5.590374      4.018396
  Mo     -4.232962     -4.480048      4.008745
  N      -2.769104     -5.461073      4.907233
  C      -1.877815     -6.184621      3.992000
  C      -2.717695     -6.978471      3.002628
  H      -1.210749     -6.880964      4.523182
  H      -1.225366     -5.478802      3.442861
  H      -3.271359     -7.753428      3.550896
  H      -2.100814     -7.471673      2.229159
  H      -6.785021     -7.284110      3.004336
  H      -5.358794     -7.648045      3.971078
  H      -5.519343     -6.064648      1.361082
  H      -4.809711     -7.694046      1.558707
  H      -3.287505     -3.335259      0.402652
  H      -4.786597     -3.930008      1.087910
  H      -2.061620     -5.312050      1.293516
  H      -3.416883     -5.884738      0.276351
  C       1.146231      0.727217      1.280150
  C       0.191670     -0.305637      1.884245
  C      -0.305777     -1.415358      0.931331
  C      -1.030940     -0.811530     -0.285279
  C       0.903201     -2.211239      0.399641
  C      -1.193418     -2.474539      1.654968
  C      -2.468139     -2.147630      2.518109
  C      -1.957226     -1.844557      3.934711
  C      -3.304028     -0.958039      2.007741
  C      -7.527412     -2.257495      1.224730
  C      -7.395040     -3.497432      2.109650
  C      -8.700217     -4.049444      2.721227
  C      -9.423802     -2.965925      3.542836
  C      -9.657194     -4.486550      1.594526
  C      -8.433220     -5.334349      3.559303
  C      -7.306517     -5.457011      4.632504
  C      -7.615838     -6.728197      5.464799
  C      -7.362831     -4.296505      5.620621
  C      -0.321989     -2.731799      9.729456
  C      -0.963028     -3.298890      8.461080
  C      -0.387910     -4.639790      7.936861
  C      -0.546899     -5.750694      8.984445
  C       1.116373     -4.461824      7.652285
  C      -1.025973     -4.998770      6.561770
  C      -2.456537     -5.588744      6.358475
  C      -3.531468     -4.842393      7.148037
  C      -2.545405     -7.077809      6.756658
  H       0.687658      1.263806      0.437242
  H       1.419863      1.477893      2.035746
  H       2.079050      0.270623      0.919763
  H       0.686857     -0.787599      2.744622
  H      -0.679497      0.230123      2.291211
  H      -1.474101     -1.609704     -0.900636
  H      -1.832892     -0.121076      0.002728
  H      -0.327089     -0.258615     -0.923782
  H       1.494576     -2.633033      1.227080
  H       1.566504     -1.580876     -0.209384
  H       0.564740     -3.045096     -0.234690
  H      -1.470951     -3.175487      0.856719
  H      -0.530239     -3.048412      2.324849
  H      -1.215692     -1.038202      3.905547
  H      -1.471781     -2.740566      4.346480
  H      -2.750372     -1.552030      4.630031
  H      -4.177802     -0.836480      2.664144
  H      -2.740628     -0.013620      2.008259
  H      -3.674677     -1.132923      0.988435
  H      -6.539532     -1.963654      0.839027
  H      -8.183348     -2.425735      0.357967
  H      -7.925310     -1.398495      1.784285
  H      -6.686023     -3.273623      2.921188
  H      -6.930765     -4.309738      1.524617
  H      -9.825678     -2.183192      2.883022
  H     -10.272822     -3.402728      4.091108
  H      -8.764936     -2.478402      4.271351
  H     -10.560322     -4.957474      2.013184
  H      -9.171872     -5.218173      0.929779
  H      -9.981494     -3.631612      0.984057
  H      -8.281453     -6.154641      2.836906
  H      -9.384362     -5.577300      4.065522
  H      -6.793611     -6.919550      6.170737
  H      -7.753121     -7.623847      4.844024
  H      -8.539832     -6.579713      6.042054
  H      -8.371162     -4.232405      6.053332
  H      -6.648576     -4.464149      6.440974
  H      -7.119787     -3.344472      5.143952
  H      -0.396106     -3.431107     10.575255
  H       0.740454     -2.488497      9.588312
  H      -0.832177     -1.804447     10.028223
  H      -0.873807     -2.556469      7.649068
  H      -2.039523     -3.418080      8.642756
  H      -0.220962     -6.720625      8.580812
  H      -1.587910     -5.853891      9.322356
  H       0.069332     -5.539822      9.870722
  H       1.551332     -5.398966      7.273115
  H       1.669464     -4.181082      8.559555
  H       1.283356     -3.679790      6.894743
  H      -0.331720     -5.700062      6.069607
  H      -0.996400     -4.077117      5.958311
  H      -3.392691     -4.994831      8.226494
  H      -3.523548     -3.768840      6.927329
  H      -4.523567     -5.236150      6.876500
  H      -3.525662     -7.471297      6.449133
  H      -1.763027     -7.687432      6.283391
  H      -2.449560     -7.206397      7.841528
  N      -4.836058     -2.802435      4.966473
  H      -4.538499     -1.867221      4.698155
  H      -5.347913     -2.745086      5.845193
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.425406142873
  N      -3.336583     -3.358772      2.539756
  C      -3.685784     -3.924059      1.240667
  C      -3.150105     -5.353071      1.199900
  N      -3.697003     -6.069471      2.377953
  C      -4.975613     -6.730831      2.055390
  C      -5.804743     -6.881976      3.310289
  N      -5.943801     -5.595607      4.009905
  Mo     -4.230900     -4.484419      4.001384
  N      -2.769674     -5.465433      4.903655
  C      -1.875685     -6.188298      3.990934
  C      -2.712441     -6.983870      3.000179
  H      -1.208788     -6.883483      4.523884
  H      -1.222857     -5.482338      3.442284
  H      -3.266051     -7.759571      3.547642
  H      -2.093418     -7.476555      2.228257
  H      -6.779402     -7.293004      3.000048
  H      -5.353254     -7.652053      3.968972
  H      -5.513585     -6.075698      1.354660
  H      -4.802368     -7.703716      1.556431
  H      -3.280108     -3.345802      0.394279
  H      -4.780032     -3.938598      1.080065
  H      -2.055718     -5.320561      1.289546
  H      -3.409611     -5.894130      0.271470
  C       1.153024      0.719976      1.287155
  C       0.195721     -0.313653      1.885508
  C      -0.296706     -1.422759      0.929299
  C      -1.018049     -0.817264     -0.288959
  C       0.914522     -2.217687      0.400755
  C      -1.186675     -2.482445      1.648879
  C      -2.463687     -2.152996      2.507385
  C      -1.956216     -1.843171      3.923558
  C      -3.298909     -0.965794      1.990265
  C      -7.545542     -2.226588      1.256382
  C      -7.405016     -3.474981      2.128160
  C      -8.706075     -4.040640      2.735460
  C      -9.434082     -2.970268      3.570263
  C      -9.662486     -4.469762      1.605244
  C      -8.431785     -5.333653      3.559080
  C      -7.301300     -5.463707      4.627465
  C      -7.608676     -6.739861      5.452727
  C      -7.353046     -4.309001      5.622775
  C      -0.344720     -2.722484      9.729462
  C      -0.981163     -3.292894      8.460334
  C      -0.396997     -4.629555      7.935667
  C      -0.549496     -5.742411      8.982180
  C       1.106481     -4.441929      7.652178
  C      -1.031596     -4.992299      6.560088
  C      -2.458860     -5.590129      6.355054
  C      -3.538331     -4.849297      7.143590
  C      -2.540138     -7.079455      6.754752
  H       0.697611      1.258461      0.443771
  H       1.423842      1.469000      2.045390
  H       2.087169      0.264081      0.929369
  H       0.685500     -0.795253      2.749024
  H      -0.678562      0.221696      2.286773
  H      -1.460788     -1.613724     -0.906720
  H      -1.819236     -0.125040     -0.002822
  H      -0.311279     -0.265043     -0.924913
  H       1.503717     -2.640084      1.229381
  H       1.579300     -1.586616     -0.205897
  H       0.577691     -3.051025     -0.235104
  H      -1.462126     -3.182317      0.849141
  H      -0.526255     -3.056258      2.321458
  H      -1.212383     -1.038964      3.890932
  H      -1.473476     -2.737141      4.342954
  H      -2.749905     -1.540972      4.613910
  H      -4.172897     -0.840901      2.645833
  H      -2.736217     -0.020882      1.986412
  H      -3.669049     -1.146741      0.971889
  H      -6.559868     -1.922096      0.873443
  H      -8.201092     -2.389611      0.388379
  H      -7.948816     -1.376625      1.825863
  H      -6.696223     -3.254718      2.940871
  H      -6.936471     -4.278363      1.534532
  H      -9.843218     -2.183060      2.920317
  H     -10.278224     -3.418763      4.116564
  H      -8.776209     -2.486356      4.302031
  H     -10.563206     -4.948536      2.020127
  H      -9.175060     -5.192383      0.932297
  H      -9.990715     -3.609652      1.004282
  H      -8.279887     -6.146158      2.828001
  H      -9.380295     -5.584748      4.066098
  H      -6.784311     -6.935944      6.154834
  H      -7.747796     -7.631285      4.826228
  H      -8.530959     -6.594806      6.033582
  H      -8.360415     -4.244978      6.057627
  H      -6.637809     -4.484049      6.440652
  H      -7.107884     -3.354749      5.151683
  H      -0.416025     -3.422154     10.575201
  H       0.716517     -2.473303      9.589634
  H      -0.860200     -1.797863     10.027625
  H      -0.895991     -2.549554      7.648763
  H      -2.056946     -3.419344      8.641298
  H      -0.218336     -6.710022      8.577269
  H      -1.590022     -5.851696      9.319730
  H       0.065532     -5.529412      9.868761
  H       1.547549     -5.376065      7.272714
  H       1.657117     -4.158557      8.560120
  H       1.269483     -3.658261      6.895472
  H      -0.333045     -5.690048      6.069041
  H      -1.006599     -4.070566      5.956495
  H      -3.400653     -5.002222      8.222110
  H      -3.535065     -3.775523      6.923973
  H      -4.528109     -5.247296      6.869758
  H      -3.517351     -7.478593      6.444782
  H      -1.753002     -7.684980      6.284142
  H      -2.446580     -7.205883      7.840021
  N      -4.828264     -2.804178      4.958135
  H      -4.534587     -1.869976      4.682876
  H      -5.343874     -2.743367      5.834373
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.425419157499
  N      -3.337487     -3.356185      2.540965
  C      -3.687175     -3.920573      1.241490
  C      -3.150957     -5.349025      1.199198
  N      -3.697695     -6.066912      2.376393
  C      -4.976177     -6.728674      2.054053
  C      -5.803631     -6.881159      3.310661
  N      -5.942754     -5.594961      4.010303
  Mo     -4.230309     -4.483981      4.001568
  N      -2.768089     -5.465290      4.901786
  C      -1.874166     -6.185706      3.987276
  C      -2.712175     -6.981250      2.997264
  H      -1.205965     -6.880666      4.518922
  H      -1.222925     -5.478207      3.438681
  H      -3.264924     -7.757603      3.544529
  H      -2.093741     -7.472803      2.223982
  H      -6.778539     -7.292684      3.001898
  H      -5.350689     -7.650780      3.968692
  H      -5.514759     -6.073686      1.353789
  H      -4.802518     -7.701246      1.554608
  H      -3.282549     -3.341302      0.395424
  H      -4.781570     -3.935685      1.081537
  H      -2.056653     -5.315869      1.289245
  H      -3.410399     -5.889643      0.270539
  C       1.156809      0.715917      1.280278
  C       0.196802     -0.314056      1.880540
  C      -0.297700     -1.423951      0.926778
  C      -1.018585     -0.820023     -0.292169
  C       0.912485     -2.221101      0.399271
  C      -1.188886     -2.481456      1.648573
  C      -2.463996     -2.151386      2.508986
  C      -1.957530     -1.845950      3.926401
  C      -3.297805     -0.962114      1.994313
  C      -7.539681     -2.234825      1.248775
  C      -7.402028     -3.483543      2.120305
  C      -8.702623     -4.039842      2.737011
  C      -9.418424     -2.963197      3.574303
  C      -9.668870     -4.465659      1.613723
  C      -8.430852     -5.332278      3.562167
  C      -7.299688     -5.462654      4.629734
  C      -7.607197     -6.738006      5.456103
  C      -7.350722     -4.307240      5.623815
  C      -0.361221     -2.726070      9.738223
  C      -0.992699     -3.295140      8.466074
  C      -0.400397     -4.626559      7.937368
  C      -0.546250     -5.743051      8.980902
  C       1.101834     -4.428845      7.654780
  C      -1.033114     -4.988406      6.560419
  C      -2.457056     -5.593420      6.353154
  C      -3.540903     -4.860394      7.143189
  C      -2.531645     -7.084560      6.746784
  H       0.702776      1.254415      0.436049
  H       1.429904      1.465346      2.037325
  H       2.089579      0.256898      0.923031
  H       0.685767     -0.795546      2.744644
  H      -0.675924      0.223798      2.281402
  H      -1.462407     -1.617342     -0.908078
  H      -1.819262     -0.126723     -0.007150
  H      -0.311597     -0.269645     -0.929591
  H       1.501359     -2.642338      1.228719
  H       1.577908     -1.592068     -0.208776
  H       0.574940     -3.055578     -0.234743
  H      -1.467996     -3.180225      0.848913
  H      -0.529048     -3.058097      2.319364
  H      -1.216752     -1.038860      3.897739
  H      -1.473020     -2.739946      4.343979
  H      -2.753088     -1.549205      4.616701
  H      -4.171811     -0.837378      2.649844
  H      -2.733763     -0.018183      1.992587
  H      -3.668014     -1.140044      0.975301
  H      -6.554476     -1.937737      0.859128
  H      -8.202005     -2.393750      0.385186
  H      -7.933081     -1.381594      1.820321
  H      -6.685894     -3.268097      2.927876
  H      -6.943633     -4.290666      1.523941
  H      -9.826201     -2.174525      2.925246
  H     -10.262306     -3.404733      4.126596
  H      -8.752699     -2.482414      4.301092
  H     -10.569741     -4.938122      2.035492
  H      -9.190107     -5.192804      0.939389
  H      -9.995972     -3.605125      1.012857
  H      -8.282385     -6.146477      2.832245
  H      -9.379344     -5.579733      4.071103
  H      -6.782271     -6.934524      6.157461
  H      -7.747832     -7.629601      4.830279
  H      -8.528790     -6.591965      6.037825
  H      -8.357320     -4.243746      6.060670
  H      -6.633629     -4.480549      6.440295
  H      -7.107684     -3.353275      5.151139
  H      -0.430189     -3.429337     10.581171
  H       0.698978     -2.470895      9.600991
  H      -0.881995     -1.805286     10.039013
  H      -0.910831     -2.548256      7.657428
  H      -2.068039     -3.428109      8.645112
  H      -0.209513     -6.707566      8.573221
  H      -1.585967     -5.859352      9.318374
  H       0.067626     -5.528710      9.867944
  H       1.548438     -5.359002      7.271994
  H       1.650767     -4.145435      8.563792
  H       1.260111     -3.641554      6.900872
  H      -0.330643     -5.680063      6.066553
  H      -1.013906     -4.064289      5.960090
  H      -3.403603     -5.016635      8.221273
  H      -3.542140     -3.785819      6.927289
  H      -4.528652     -5.261719      6.867049
  H      -3.506338     -7.487343      6.433601
  H      -1.740642     -7.684423      6.275254
  H      -2.439490     -7.214666      7.831674
  N      -4.824866     -2.805119      4.962153
  H      -4.539506     -1.870239      4.681035
  H      -5.339573     -2.743815      5.838850
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.425427405038
  N      -3.338469     -3.354639      2.543417
  C      -3.688273     -3.919305      1.243881
  C      -3.152043     -5.347613      1.201653
  N      -3.698878     -6.065801      2.378707
  C      -4.977453     -6.727244      2.056336
  C      -5.804437     -6.879855      3.313533
  N      -5.943009     -5.593666      4.013202
  Mo     -4.230682     -4.482935      4.003999
  N      -2.768189     -5.464542      4.903736
  C      -1.874462     -6.184486      3.988654
  C      -2.713260     -6.980279      2.999358
  H      -1.205645     -6.879073      4.519917
  H      -1.223953     -5.476710      3.439601
  H      -3.265809     -7.756482      3.546880
  H      -2.095211     -7.471858      2.225661
  H      -6.779622     -7.290984      3.005103
  H      -5.351463     -7.649643      3.971208
  H      -5.515879     -6.071981      1.356283
  H      -4.804000     -7.699749      1.556647
  H      -3.283633     -3.340095      0.397825
  H      -4.782677     -3.934416      1.083615
  H      -2.057763     -5.314544      1.291747
  H      -3.411705     -5.888276      0.273071
  C       1.153764      0.719363      1.274801
  C       0.195846     -0.310774      1.878102
  C      -0.300364     -1.421620      0.926436
  C      -1.022684     -0.819370     -0.292314
  C       0.909091     -2.219403      0.398439
  C      -1.190571     -2.478482      1.650716
  C      -2.466015     -2.149203      2.510925
  C      -1.959891     -1.843553      3.928401
  C      -3.300665     -0.960401      1.996513
  C      -7.537660     -2.236313      1.245620
  C      -7.399830     -3.482189      2.121123
  C      -8.701589     -4.042180      2.732010
  C      -9.425921     -2.966296      3.563049
  C      -9.660409     -4.473707      1.604506
  C      -8.429696     -5.332374      3.560659
  C      -7.300708     -5.459898      4.631032
  C      -7.609672     -6.733581      5.459428
  C      -7.353495     -4.302750      5.622804
  C      -0.350011     -2.731545      9.739548
  C      -0.983709     -3.297792      8.467224
  C      -0.396524     -4.631392      7.938263
  C      -0.546160     -5.747299      8.981868
  C       1.106220     -4.439013      7.655172
  C      -1.031153     -4.991103      6.561553
  C      -2.456665     -5.592729      6.355224
  C      -3.538830     -4.856534      7.144672
  C      -2.534896     -7.083359      6.749970
  H       0.696961      1.258051      0.432140
  H       1.429383      1.468644      2.031096
  H       2.085339      0.260426      0.914377
  H       0.687842     -0.791861      2.740796
  H      -0.675742      0.226691      2.281651
  H      -1.467130     -1.617711     -0.906507
  H      -1.823304     -0.126066     -0.007194
  H      -0.316617     -0.269689     -0.931378
  H       1.498623     -2.639847      1.227854
  H       1.574091     -1.591134     -0.210844
  H       0.571006     -3.054564     -0.234406
  H      -1.469319     -3.179099      0.852482
  H      -0.529920     -3.053578      2.322057
  H      -1.216020     -1.039243      3.899145
  H      -1.479672     -2.738679      4.348373
  H      -2.754948     -1.542284      4.617347
  H      -4.174986     -0.836713      2.651801
  H      -2.737206     -0.016226      1.995477
  H      -3.670441     -1.137710      0.977200
  H      -6.551314     -1.935987      0.861398
  H      -8.193769     -2.400373      0.378247
  H      -7.938338     -1.383299      1.812392
  H      -6.689374     -3.261636      2.932356
  H      -6.934629     -4.289010      1.529564
  H      -9.833417     -2.180998      2.909731
  H     -10.271003     -3.409610      4.112062
  H      -8.765896     -2.480906      4.291937
  H     -10.561866     -4.948442      2.022465
  H      -9.175552     -5.200661      0.934301
  H      -9.987408     -3.615664      1.000030
  H      -8.278355     -6.147717      2.832546
  H      -9.379188     -5.580289      4.067574
  H      -6.785963     -6.928737      6.162609
  H      -7.749298     -7.626425      4.835188
  H      -8.532262     -6.586455      6.039288
  H      -8.360945     -4.238254      6.057616
  H      -6.638006     -4.474554      6.440980
  H      -7.109301     -3.349749      5.148887
  H      -0.421766     -3.434835     10.582234
  H       0.711220     -2.480510      9.602445
  H      -0.867191     -1.808832     10.040631
  H      -0.899017     -2.550967      7.658803
  H      -2.059549     -3.426516      8.646236
  H      -0.213212     -6.713065      8.573999
  H      -1.586170     -5.859740      9.319722
  H       0.068817     -5.535206      9.868682
  H       1.549298     -5.370723      7.272026
  H       1.656504     -4.157725      8.564043
  H       1.266985     -3.652167      6.901331
  H      -0.330743     -5.684373      6.066936
  H      -1.010063     -4.066908      5.961398
  H      -3.402225     -5.012807      8.222842
  H      -3.536953     -3.782021      6.928302
  H      -4.527667     -5.255158      6.868527
  H      -3.510566     -7.484040      6.437195
  H      -1.745367     -7.685691      6.279165
  H      -2.443120     -7.212706      7.835001
  N      -4.824147     -2.804933      4.966011
  H      -4.539873     -1.869769      4.684799
  H      -5.340117     -2.743766      5.841992
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.425434817284
  N      -3.338759     -3.354684      2.542767
  C      -3.689099     -3.920439      1.243646
  C      -3.153684     -5.349055      1.202376
  N      -3.700515     -6.066655      2.379855
  C      -4.979263     -6.727883      2.057971
  C      -5.805630     -6.879861      3.315648
  N      -5.943280     -5.593239      4.014623
  Mo     -4.231314     -4.482570      4.004215
  N      -2.769033     -5.464471      4.904290
  C      -1.875604     -6.184934      3.989288
  C      -2.714930     -6.981176      3.000705
  H      -1.206661     -6.879238      4.520730
  H      -1.225248     -5.477653      3.439495
  H      -3.267416     -7.756996      3.548719
  H      -2.097213     -7.473183      2.226962
  H      -6.781127     -7.290838      3.008019
  H      -5.352452     -7.649368      3.973418
  H      -5.517732     -6.072606      1.357987
  H      -4.806203     -7.700543      1.558403
  H      -3.283823     -3.342381      0.397083
  H      -4.783481     -3.934948      1.082896
  H      -2.059369     -5.316534      1.292183
  H      -3.413843     -5.890034      0.274086
  C       1.146777      0.726404      1.277999
  C       0.192450     -0.307504      1.880538
  C      -0.300209     -1.419548      0.928376
  C      -1.021655     -0.819187     -0.291790
  C       0.911216     -2.216046      0.402987
  C      -1.189804     -2.476899      1.652442
  C      -2.468101     -2.147847      2.508457
  C      -1.963975     -1.836861      3.925410
  C      -3.303211     -0.961258      1.989819
  C      -7.535091     -2.242189      1.239388
  C      -7.398417     -3.486752      2.116992
  C      -8.700444     -4.043450      2.730311
  C      -9.422719     -2.964624      3.559428
  C      -9.660716     -4.476306      1.604549
  C      -8.429737     -5.332058      3.561715
  C      -7.300907     -5.458102      4.632477
  C      -7.610101     -6.730526      5.462741
  C      -7.353671     -4.299523      5.622498
  C      -0.343449     -2.736566      9.740193
  C      -0.978487     -3.300589      8.467518
  C      -0.394313     -4.635167      7.937666
  C      -0.546251     -5.751497      8.980519
  C       1.108724     -4.445932      7.654130
  C      -1.030313     -4.992921      6.561145
  C      -2.457025     -5.591899      6.355836
  C      -3.537384     -4.852944      7.145187
  C      -2.537773     -7.081993      6.752203
  H       0.687284      1.265845      0.437280
  H       1.421655      1.474679      2.035561
  H       2.078975      0.270693      0.915101
  H       0.686393     -0.787634      2.742733
  H      -0.680787      0.226690      2.284948
  H      -1.464399     -1.618523     -0.905953
  H      -1.823462     -0.126591     -0.008251
  H      -0.315354     -0.269245     -0.930357
  H       1.499508     -2.635624      1.233747
  H       1.576768     -1.587276     -0.205155
  H       0.575347     -3.051794     -0.230270
  H      -1.464595     -3.180528      0.855555
  H      -0.529448     -3.048230      2.327282
  H      -1.211114     -1.040864      3.892199
  H      -1.495134     -2.733666      4.354299
  H      -2.757671     -1.520024      4.609080
  H      -4.178622     -0.837047      2.643572
  H      -2.740693     -0.016500      1.987541
  H      -3.671244     -1.141110      0.970347
  H      -6.548478     -1.943856      0.854239
  H      -8.191801     -2.406852      0.372573
  H      -7.934400     -1.387711      1.804896
  H      -6.686587     -3.265893      2.926961
  H      -6.935227     -4.295458      1.526393
  H      -9.830515     -2.180835      2.904498
  H     -10.267372     -3.405679      4.110927
  H      -8.761204     -2.477727      4.285983
  H     -10.562740     -4.948341      2.024345
  H      -9.177555     -5.205937      0.936030
  H      -9.986610     -3.619313      0.997955
  H      -8.279059     -6.149087      2.835380
  H      -9.379520     -5.578040      4.069062
  H      -6.786528     -6.924660      6.166369
  H      -7.749586     -7.624282      4.839745
  H      -8.532804     -6.582617      6.042203
  H      -8.361209     -4.234312      6.056975
  H      -6.638365     -4.470169      6.441105
  H      -7.109183     -3.347203      5.147296
  H      -0.416909     -3.440175     10.582458
  H       0.718389     -2.487978      9.603323
  H      -0.858425     -1.812789     10.041811
  H      -0.892183     -2.553410      7.659583
  H      -2.054629     -3.426946      8.646525
  H      -0.215943     -6.717758      8.571651
  H      -1.586453     -5.861614      9.318625
  H       0.069594     -5.541686      9.867260
  H       1.549538     -5.378334      7.270026
  H       1.659955     -4.166680      8.563050
  H       1.271021     -3.658798      6.900911
  H      -0.331484     -5.687336      6.065810
  H      -1.007946     -4.068550      5.961338
  H      -3.400874     -5.009152      8.223411
  H      -3.533002     -3.778539      6.928347
  H      -4.527247     -5.249313      6.869469
  H      -3.514328     -7.481146      6.440300
  H      -1.749579     -7.686379      6.281836
  H      -2.445803     -7.210179      7.837390
  N      -4.822484     -2.804599      4.966514
  H      -4.537824     -1.869703      4.684914
  H      -5.339362     -2.742635      5.841893
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.425447755425
  N      -3.337240     -3.352572      2.543270
  C      -3.687088     -3.919077      1.244128
  C      -3.153102     -5.348206      1.203588
  N      -3.700890     -6.065921      2.380592
  C      -4.979655     -6.726628      2.058052
  C      -5.805675     -6.878950      3.315775
  N      -5.941934     -5.592463      4.015177
  Mo     -4.230700     -4.481882      4.004809
  N      -2.769099     -5.465007      4.904963
  C      -1.875944     -6.185577      3.989733
  C      -2.715666     -6.981309      3.001035
  H      -1.207370     -6.880346      4.521095
  H      -1.225254     -5.478723      3.439885
  H      -3.268343     -7.757141      3.548751
  H      -2.098296     -7.473110      2.226883
  H      -6.781589     -7.289270      3.008613
  H      -5.352467     -7.648767      3.973085
  H      -5.517957     -6.070778      1.358482
  H      -4.806809     -7.698996      1.557824
  H      -3.279546     -3.342328      0.397628
  H      -4.781232     -3.932286      1.081398
  H      -2.058822     -5.316492      1.294126
  H      -3.412953     -5.888836      0.274975
  C       1.134504      0.735418      1.262665
  C       0.186462     -0.300369      1.871794
  C      -0.298720     -1.422167      0.927268
  C      -1.018802     -0.834433     -0.299841
  C       0.917180     -2.218563      0.412171
  C      -1.186456     -2.476647      1.657633
  C      -2.468600     -2.144443      2.506612
  C      -1.969702     -1.824524      3.923485
  C      -3.302665     -0.961118      1.979265
  C      -7.534068     -2.237632      1.243135
  C      -7.397066     -3.482932      2.119713
  C      -8.699045     -4.041267      2.731521
  C      -9.423090     -2.963827      3.560993
  C      -9.657940     -4.473968      1.604517
  C      -8.428020     -5.330378      3.561973
  C      -7.299522     -5.456425      4.633097
  C      -7.608834     -6.728950      5.463160
  C      -7.352432     -4.297873      5.623023
  C      -0.348221     -2.747201      9.750059
  C      -0.982391     -3.307667      8.475361
  C      -0.394937     -4.638459      7.939720
  C      -0.542733     -5.759479      8.978205
  C       1.107277     -4.443887      7.655458
  C      -1.031371     -4.992530      6.562479
  C      -2.456950     -5.593877      6.356378
  C      -3.538187     -4.858136      7.147520
  C      -2.534935     -7.084935      6.749836
  H       0.670526      1.269061      0.420720
  H       1.407442      1.488230      2.016421
  H       2.068110      0.282689      0.899611
  H       0.682942     -0.771367      2.737614
  H      -0.690374      0.231170      2.272091
  H      -1.457810     -1.640080     -0.908424
  H      -1.823192     -0.141579     -0.024316
  H      -0.312285     -0.288056     -0.941219
  H       1.503721     -2.630151      1.248165
  H       1.583015     -1.592310     -0.198265
  H       0.586169     -3.060062     -0.215994
  H      -1.456185     -3.188394      0.866207
  H      -0.526226     -3.039292      2.339895
  H      -1.200299     -1.044679      3.885442
  H      -1.523397     -2.724416      4.369411
  H      -2.761758     -1.478869      4.595359
  H      -4.180156     -0.834358      2.629798
  H      -2.740634     -0.015984      1.974624
  H      -3.667272     -1.145722      0.959449
  H      -6.547112     -1.937256      0.860389
  H      -8.188781     -2.402338      0.374815
  H      -7.935993     -1.384589      1.808932
  H      -6.685973     -3.261919      2.930331
  H      -6.932576     -4.290760      1.528908
  H      -9.832572     -2.180687      2.906351
  H     -10.266700     -3.406589      4.112718
  H      -8.762254     -2.475811      4.287432
  H     -10.560397     -4.946182      2.023182
  H      -9.173908     -5.203417      0.936454
  H      -9.983195     -3.616844      0.997732
  H      -8.276503     -6.146793      2.835165
  H      -9.377965     -5.577224      4.068606
  H      -6.785501     -6.923047      6.167078
  H      -7.747800     -7.622613      4.839865
  H      -8.531817     -6.581442      6.042259
  H      -8.360112     -4.232729      6.057088
  H      -6.637403     -4.468527      6.441906
  H      -7.107656     -3.345495      5.148016
  H      -0.420032     -3.454196     10.589623
  H       0.713079     -2.495898      9.614013
  H      -0.864997     -1.825637     10.055349
  H      -0.898476     -2.556934      7.670477
  H      -2.058150     -3.437532      8.654380
  H      -0.210939     -6.723231      8.564663
  H      -1.582237     -5.873335      9.317247
  H       0.073924     -5.552056      9.864922
  H       1.550173     -5.373332      7.266598
  H       1.658673     -4.167434      8.565132
  H       1.266796     -3.652813      6.905780
  H      -0.331373     -5.683428      6.063915
  H      -1.011871     -4.065864      5.966078
  H      -3.401392     -5.016870      8.225382
  H      -3.535084     -3.783258      6.933219
  H      -4.527621     -5.254957      6.870953
  H      -3.510702     -7.485110      6.436817
  H      -1.745517     -7.686983      6.278484
  H      -2.443122     -7.214903      7.834814
  N      -4.817153     -2.804689      4.969380
  H      -4.532867     -1.870348      4.685966
  H      -5.333915     -2.741319      5.844664
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.425479313451
  N      -3.340983     -3.345972      2.542012
  C      -3.685697     -3.915759      1.242371
  C      -3.152290     -5.344960      1.204767
  N      -3.702762     -6.063711      2.380089
  C      -4.980140     -6.725404      2.054634
  C      -5.806090     -6.880053      3.312005
  N      -5.941226     -5.594233      4.012813
  Mo     -4.233756     -4.481116      4.003306
  N      -2.771468     -5.463054      4.904300
  C      -1.877884     -6.182708      3.988464
  C      -2.717274     -6.979383      3.000341
  H      -1.208457     -6.876704      4.519783
  H      -1.228270     -5.475553      3.437932
  H      -3.269354     -7.755671      3.547848
  H      -2.099976     -7.470131      2.225432
  H      -6.782175     -7.290173      3.005357
  H      -5.351912     -7.650186      3.968104
  H      -5.518356     -6.069148      1.355395
  H      -4.805551     -7.696806      1.553143
  H      -3.272298     -3.341318      0.396856
  H      -4.778919     -3.927949      1.072823
  H      -2.058333     -5.313102      1.298826
  H      -3.409160     -5.885809      0.275409
  C       1.115771      0.746579      1.245279
  C       0.176048     -0.290471      1.864795
  C      -0.291273     -1.432062      0.935183
  C      -0.999157     -0.870636     -0.311078
  C       0.934972     -2.231536      0.450446
  C      -1.182977     -2.477024      1.674240
  C      -2.477252     -2.134933      2.500396
  C      -1.998900     -1.790628      3.918896
  C      -3.306615     -0.961073      1.945768
  C      -7.535184     -2.228255      1.254232
  C      -7.397674     -3.476920      2.125938
  C      -8.699088     -4.037954      2.736411
  C      -9.423542     -2.963702      3.569789
  C      -9.658117     -4.467132      1.608101
  C      -8.427207     -5.329817      3.562164
  C      -7.298272     -5.458078      4.632599
  C      -7.606893     -6.731851      5.460949
  C      -7.349862     -4.300946      5.623922
  C      -0.346165     -2.766575      9.764432
  C      -0.982658     -3.317802      8.486840
  C      -0.392082     -4.641427      7.937201
  C      -0.529370     -5.771735      8.967149
  C       1.107723     -4.437485      7.647143
  C      -1.033963     -4.986684      6.560149
  C      -2.457679     -5.592872      6.355560
  C      -3.539876     -4.861457      7.149375
  C      -2.530861     -7.085084      6.745653
  H       0.647048      1.269391      0.399152
  H       1.383990      1.508014      1.992027
  H       2.052346      0.297540      0.885202
  H       0.673268     -0.743152      2.740025
  H      -0.708483      0.237161      2.253129
  H      -1.427426     -1.689264     -0.909968
  H      -1.810054     -0.176772     -0.057830
  H      -0.287390     -0.332872     -0.953942
  H       1.510940     -2.626760      1.301564
  H       1.607274     -1.613080     -0.160951
  H       0.616347     -3.084886     -0.168051
  H      -1.440000     -3.205337      0.893552
  H      -0.529260     -3.023355      2.375924
  H      -1.191612     -1.050548      3.876038
  H      -1.611797     -2.694331      4.409940
  H      -2.789610     -1.376890      4.553936
  H      -4.192472     -0.827494      2.583621
  H      -2.745883     -0.015089      1.936403
  H      -3.657779     -1.158684      0.923702
  H      -6.547775     -1.924654      0.875098
  H      -8.187639     -2.390439      0.383741
  H      -7.940002     -1.378480      1.822851
  H      -6.686034     -3.258582      2.936865
  H      -6.933241     -4.282534      1.532059
  H      -9.836087     -2.180104      2.917624
  H     -10.265021     -3.409253      4.122500
  H      -8.762058     -2.475794      4.295728
  H     -10.561161     -4.939401      2.025472
  H      -9.174564     -5.195644      0.938694
  H      -9.982357     -3.608353      1.003096
  H      -8.275319     -6.143652      2.832684
  H      -9.377077     -5.578881      4.067899
  H      -6.783165     -6.927026      6.164129
  H      -7.745928     -7.624509      4.836199
  H      -8.529642     -6.585784      6.040774
  H      -8.357230     -4.236317      6.058640
  H      -6.634333     -4.472712      6.442134
  H      -7.105037     -3.347757      5.150379
  H      -0.414268     -3.480736     10.598215
  H       0.714319     -2.512095      9.627791
  H      -0.863882     -1.848607     10.078795
  H      -0.904287     -2.559441      7.688599
  H      -2.057403     -3.452920      8.668263
  H      -0.197098     -6.730704      8.543040
  H      -1.566331     -5.892023      9.311655
  H       0.092205     -5.569665      9.851612
  H       1.552605     -5.361057      7.246675
  H       1.662604     -4.167864      8.556782
  H       1.260064     -3.638208      6.904724
  H      -0.333153     -5.669823      6.052238
  H      -1.021929     -4.054886      5.971374
  H      -3.402093     -5.023200      8.226727
  H      -3.538567     -3.786011      6.937911
  H      -4.528835     -5.259068      6.872440
  H      -3.504903     -7.487662      6.430370
  H      -1.738765     -7.683668      6.274369
  H      -2.440498     -7.216763      7.830490
  N      -4.812746     -2.807440      4.973783
  H      -4.531290     -1.874121      4.685202
  H      -5.330620     -2.740779      5.848104
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.425503824976
  N      -3.352448     -3.339080      2.538734
  C      -3.689948     -3.913622      1.238993
  C      -3.152207     -5.341038      1.205132
  N      -3.703920     -6.060731      2.379405
  C      -4.978896     -6.725573      2.051023
  C      -5.805774     -6.883150      3.307278
  N      -5.942262     -5.598402      4.009900
  Mo     -4.239063     -4.480467      4.001105
  N      -2.772509     -5.455894      4.902656
  C      -1.878603     -6.175385      3.986515
  C      -2.717055     -6.974751      3.000181
  H      -1.207565     -6.867519      4.518206
  H      -1.230794     -5.467716      3.434595
  H      -3.267754     -7.751228      3.548806
  H      -2.099648     -7.465058      2.225102
  H      -6.781243     -7.294046      2.999849
  H      -5.350663     -7.653575      3.962352
  H      -5.517603     -6.070247      1.351258
  H      -4.800837     -7.696139      1.549200
  H      -3.273770     -3.339819      0.394254
  H      -4.782300     -3.928771      1.064005
  H      -2.058754     -5.305589      1.303053
  H      -3.404280     -5.884004      0.275689
  C       1.106938      0.747037      1.243399
  C       0.165302     -0.285963      1.866561
  C      -0.285529     -1.442618      0.947431
  C      -0.975500     -0.901630     -0.317653
  C       0.949743     -2.246412      0.494139
  C      -1.187311     -2.478066      1.687554
  C      -2.491969     -2.126158      2.492706
  C      -2.034677     -1.760220      3.913091
  C      -3.316383     -0.961883      1.911425
  C      -7.535055     -2.217796      1.268847
  C      -7.398198     -3.471409      2.133428
  C      -8.699776     -4.035598      2.740845
  C      -9.424104     -2.965696      3.579878
  C      -9.658781     -4.458298      1.610047
  C      -8.427960     -5.332007      3.559527
  C      -7.299755     -5.464948      4.630087
  C      -7.608233     -6.742091      5.453075
  C      -7.352061     -4.311865      5.625925
  C      -0.332663     -2.778008      9.769509
  C      -0.972364     -3.321390      8.490164
  C      -0.384493     -4.642551      7.931787
  C      -0.518413     -5.777700      8.956850
  C       1.114294     -4.437877      7.637003
  C      -1.032159     -4.980100      6.555576
  C      -2.456476     -5.585471      6.353791
  C      -3.535968     -4.852097      7.149308
  C      -2.531015     -7.077669      6.743348
  H       0.643646      1.259320      0.387897
  H       1.367088      1.517269      1.983946
  H       2.047648      0.296838      0.895673
  H       0.654822     -0.724564      2.753243
  H      -0.725887      0.242377      2.238152
  H      -1.390962     -1.730452     -0.911592
  H      -1.793637     -0.208409     -0.086642
  H      -0.256047     -0.369585     -0.956685
  H       1.512149     -2.628117      1.360343
  H       1.631181     -1.635728     -0.115062
  H       0.643107     -3.109383     -0.117055
  H      -1.435649     -3.215197      0.912208
  H      -0.543937     -3.017529      2.404136
  H      -1.209219     -1.040817      3.872549
  H      -1.683825     -2.661086      4.435333
  H      -2.829147     -1.310072      4.518301
  H      -4.211199     -0.822319      2.535408
  H      -2.757022     -0.015057      1.898257
  H      -3.652971     -1.171963      0.886894
  H      -6.547142     -1.911854      0.892885
  H      -8.186234     -2.375166      0.396520
  H      -7.940896     -1.371386      1.841742
  H      -6.686461     -3.258031      2.945570
  H      -6.934143     -4.273897      1.535039
  H      -9.836371     -2.178699      2.931627
  H     -10.265825     -3.413799      4.130148
  H      -8.762608     -2.481636      4.308381
  H     -10.562251     -4.932217      2.024638
  H      -9.175405     -5.183608      0.937052
  H      -9.982314     -3.596189      1.009413
  H      -8.274966     -6.141676      2.825724
  H      -9.378193     -5.584387      4.062961
  H      -6.784894     -6.939911      6.155968
  H      -7.746695     -7.632321      4.824736
  H      -8.531362     -6.598785      6.032998
  H      -8.359514     -4.249930      6.060865
  H      -6.636415     -4.486056      6.443504
  H      -7.108193     -3.356446      5.156432
  H      -0.401337     -3.496132     10.599830
  H       0.728301     -2.525670      9.632557
  H      -0.847565     -1.860296     10.089142
  H      -0.894766     -2.558601      7.696094
  H      -2.047019     -3.456079      8.672833
  H      -0.189306     -6.735001      8.526583
  H      -1.553884     -5.898407      9.305593
  H       0.107518     -5.580416      9.839286
  H       1.556988     -5.359216      7.228999
  H       1.673054     -4.174296      8.546057
  H       1.264174     -3.634132      6.898937
  H      -0.333396     -5.660169      6.040953
  H      -1.022605     -4.045046      5.971798
  H      -3.396856     -5.014272      8.226465
  H      -3.532195     -3.776628      6.937775
  H      -4.526245     -5.247432      6.873959
  H      -3.504941     -7.479452      6.426682
  H      -1.738713     -7.676856      6.273144
  H      -2.442474     -7.209797      7.828252
  N      -4.818743     -2.810575      4.975394
  H      -4.537106     -1.878020      4.685030
  H      -5.334260     -2.742246      5.850932
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.425548553157
  N      -3.377577     -3.328293      2.531806
  C      -3.702060     -3.910640      1.232058
  C      -3.151869     -5.332959      1.203510
  N      -3.702770     -6.054328      2.376984
  C      -4.973627     -6.726014      2.045150
  C      -5.803672     -6.887707      3.298990
  N      -5.945189     -5.604642      4.004265
  Mo     -4.247540     -4.478696      3.996977
  N      -2.771158     -5.440285      4.898175
  C      -1.876176     -6.158217      3.981209
  C      -2.712222     -6.963390      2.998479
  H      -1.200847     -6.846053      4.512921
  H      -1.232867     -5.448037      3.427125
  H      -3.259541     -7.740434      3.549965
  H      -2.094178     -7.453252      2.223692
  H      -6.777268     -7.300589      2.988471
  H      -5.347836     -7.658552      3.953234
  H      -5.513638     -6.073724      1.343454
  H      -4.788995     -7.695828      1.544465
  H      -3.286411     -3.334969      0.388379
  H      -4.793198     -3.934826      1.051558
  H      -2.059352     -5.288514      1.306432
  H      -3.395540     -5.880583      0.274585
  C       1.118451      0.726868      1.264692
  C       0.158197     -0.292620      1.881496
  C      -0.278936     -1.458668      0.967235
  C      -0.940191     -0.930392     -0.318198
  C       0.962853     -2.271641      0.550475
  C      -1.202986     -2.482092      1.696699
  C      -2.516235     -2.116394      2.480715
  C      -2.081274     -1.728493      3.903152
  C      -3.333373     -0.962703      1.868597
  C      -7.543870     -2.206295      1.284847
  C      -7.405387     -3.466065      2.139864
  C      -8.705655     -4.034436      2.746754
  C      -9.427358     -2.969824      3.594493
  C      -9.667547     -4.448495      1.615326
  C      -8.431942     -5.336931      3.555662
  C      -7.303385     -5.477346      4.624911
  C      -7.611275     -6.759526      5.439881
  C      -7.355530     -4.330830      5.628601
  C      -0.309510     -2.782443      9.769828
  C      -0.953434     -3.316761      8.488808
  C      -0.372181     -4.637566      7.922454
  C      -0.505344     -5.775736      8.944116
  C       1.126034     -4.436419      7.622208
  C      -1.026760     -4.966512      6.547468
  C      -2.451930     -5.570420      6.348919
  C      -3.528113     -4.834589      7.146333
  C      -2.528960     -7.062625      6.737409
  H       0.676579      1.229969      0.392590
  H       1.367596      1.505695      2.000004
  H       2.063598      0.266611      0.943097
  H       0.626897     -0.723328      2.783051
  H      -0.737262      0.244815      2.228334
  H      -1.337803     -1.766442     -0.914354
  H      -1.768015     -0.240917     -0.111162
  H      -0.209052     -0.399372     -0.944585
  H       1.505469     -2.642669      1.433689
  H       1.658969     -1.671000     -0.052239
  H       0.667752     -3.142298     -0.055578
  H      -1.448907     -3.216765      0.918124
  H      -0.578022     -3.030098      2.423291
  H      -1.260834     -1.004179      3.867621
  H      -1.737019     -2.620798      4.444438
  H      -2.889284     -1.278575      4.488688
  H      -4.239958     -0.817157      2.473888
  H      -2.774772     -0.015426      1.852799
  H      -3.650528     -1.185762      0.840438
  H      -6.556770     -1.898814      0.908175
  H      -8.197558     -2.357375      0.413288
  H      -7.947133     -1.363008      1.864167
  H      -6.691657     -3.259655      2.951851
  H      -6.943762     -4.264283      1.533996
  H      -9.838016     -2.177287      2.951944
  H     -10.270073     -3.419917      4.141615
  H      -8.764586     -2.492433      4.326166
  H     -10.570024     -4.925787      2.028228
  H      -9.185727     -5.168404      0.935411
  H      -9.992594     -3.581758      1.022244
  H      -8.278527     -6.140754      2.815517
  H      -9.381771     -5.594039      4.057462
  H      -6.787647     -6.961783      6.141146
  H      -7.750747     -7.646131      4.806727
  H      -8.533920     -6.619300      6.021369
  H      -8.362912     -4.272034      6.064356
  H      -6.639606     -4.509845      6.444838
  H      -7.112446     -3.372094      5.165678
  H      -0.381845     -3.503536     10.597254
  H       0.752876     -2.536184      9.632704
  H      -0.818675     -1.862991     10.093516
  H      -0.873786     -2.550133      7.698652
  H      -2.028416     -3.447870      8.672119
  H      -0.182371     -6.733135      8.509469
  H      -1.539226     -5.893341      9.298453
  H       0.126281     -5.583260      9.823543
  H       1.564383     -5.357345      7.208584
  H       1.689622     -4.177936      8.529766
  H       1.274760     -3.630350      6.886472
  H      -0.330884     -5.644182      6.026124
  H      -1.018029     -4.028169      5.968625
  H      -3.388243     -4.997832      8.223223
  H      -3.520516     -3.759003      6.935428
  H      -4.519961     -5.226664      6.872007
  H      -3.502130     -7.463738      6.417489
  H      -1.735660     -7.662639      6.269862
  H      -2.444425     -7.196144      7.822436
  N      -4.836307     -2.817301      4.981100
  H      -4.554082     -1.883830      4.694421
  H      -5.345699     -2.752025      5.860550
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.425584348927
  N      -3.386254     -3.325275      2.531528
  C      -3.704080     -3.907502      1.229966
  C      -3.153992     -5.329841      1.201702
  N      -3.705712     -6.051457      2.374096
  C      -4.977415     -6.720614      2.040684
  C      -5.808600     -6.885329      3.293140
  N      -5.948963     -5.605255      4.003900
  Mo     -4.250539     -4.477885      3.996886
  N      -2.769967     -5.437213      4.894673
  C      -1.878219     -6.158100      3.976751
  C      -2.716812     -6.961921      2.995306
  H      -1.203836     -6.847546      4.507463
  H      -1.233821     -5.449389      3.421933
  H      -3.265606     -7.737050      3.548172
  H      -2.100278     -7.454535      2.221038
  H      -6.782639     -7.294867      2.979548
  H      -5.355532     -7.660294      3.944591
  H      -5.516594     -6.065061      1.341328
  H      -4.794247     -7.689122      1.536879
  H      -3.283626     -3.331278      0.389247
  H      -4.794319     -3.930993      1.044225
  H      -2.061524     -5.286597      1.304987
  H      -3.397093     -5.876460      0.272002
  C       1.118304      0.728411      1.269799
  C       0.157205     -0.287901      1.890703
  C      -0.273009     -1.463116      0.984555
  C      -0.927207     -0.947761     -0.309802
  C       0.973002     -2.277143      0.583165
  C      -1.201478     -2.482074      1.715042
  C      -2.524100     -2.112499      2.482304
  C      -2.102704     -1.712696      3.905100
  C      -3.335107     -0.962723      1.854532
  C      -7.548778     -2.208527      1.284283
  C      -7.410130     -3.467419      2.140593
  C      -8.710512     -4.036136      2.747177
  C      -9.432223     -2.971881      3.595159
  C      -9.672423     -4.450324      1.615986
  C      -8.436278     -5.338694      3.555743
  C      -7.307504     -5.480663      4.624345
  C      -7.615113     -6.765160      5.435667
  C      -7.360667     -4.337303      5.631971
  C      -0.292802     -2.774653      9.754730
  C      -0.940548     -3.312261      8.477020
  C      -0.364920     -4.637530      7.915106
  C      -0.502792     -5.771340      8.940942
  C       1.134261     -4.443908      7.614297
  C      -1.020481     -4.968680      6.541122
  C      -2.447932     -5.568107      6.344590
  C      -3.519868     -4.828881      7.144390
  C      -2.528853     -7.059973      6.733865
  H       0.680410      1.221876      0.390301
  H       1.360877      1.514998      1.999018
  H       2.066632      0.267677      0.958479
  H       0.623268     -0.709522      2.797946
  H      -0.740934      0.250750      2.228505
  H      -1.315857     -1.790750     -0.902086
  H      -1.760530     -0.261733     -0.113635
  H      -0.194542     -0.417497     -0.934932
  H       1.510680     -2.638969      1.473149
  H       1.671514     -1.680086     -0.020268
  H       0.683957     -3.153734     -0.017280
  H      -1.437441     -3.223842      0.940470
  H      -0.582472     -3.022043      2.452715
  H      -1.271561     -1.000799      3.870689
  H      -1.777074     -2.603932      4.459855
  H      -2.910843     -1.243626      4.476414
  H      -4.248446     -0.814840      2.448907
  H      -2.776949     -0.015210      1.839466
  H      -3.640613     -1.191221      0.824146
  H      -6.561886     -1.901622      0.906625
  H      -8.203155     -2.360587      0.413409
  H      -7.951327     -1.364246      1.862666
  H      -6.697495     -3.259781      2.953159
  H      -6.947459     -4.265665      1.535506
  H      -9.841011     -2.178165      2.952908
  H     -10.276271     -3.421743      4.140476
  H      -8.770098     -2.495971      4.328424
  H     -10.573889     -4.929588      2.028783
  H      -9.189973     -5.168380      0.934521
  H      -9.999120     -3.583127      1.024482
  H      -8.282786     -6.142128      2.815011
  H      -9.385757     -5.596372      4.057849
  H      -6.791700     -6.968688      6.136770
  H      -7.754260     -7.650389      4.800517
  H      -8.537902     -6.626231      6.017227
  H      -8.367742     -4.281315      6.069039
  H      -6.643623     -4.517740      6.447015
  H      -7.119758     -3.376976      5.171540
  H      -0.364843     -3.492423     10.585070
  H       0.769750     -2.531174      9.614133
  H      -0.799425     -1.852950     10.075978
  H      -0.859239     -2.549177      7.683555
  H      -2.015651     -3.439055      8.662436
  H      -0.182785     -6.731697      8.510670
  H      -1.537177     -5.883858      9.295448
  H       0.129192     -5.577434      9.819832
  H       1.568966     -5.368449      7.204959
  H       1.698801     -4.183548      8.520700
  H       1.286265     -3.641895      6.874785
  H      -0.326812     -5.650748      6.022693
  H      -1.007215     -4.032309      5.959032
  H      -3.377002     -4.990983      8.220983
  H      -3.510897     -3.753640      6.932309
  H      -4.513420     -5.219234      6.873468
  H      -3.504419     -7.457852      6.417243
  H      -1.739357     -7.662566      6.263216
  H      -2.440795     -7.194470      7.818542
  N      -4.849485     -2.820859      4.983122
  H      -4.552323     -1.886950      4.713879
  H      -5.346244     -2.764477      5.870466
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.425609779825
  N      -3.400100     -3.321550      2.531919
  C      -3.712332     -3.902643      1.228409
  C      -3.162191     -5.325058      1.198505
  N      -3.712443     -6.048402      2.369750
  C      -4.985129     -6.715901      2.036934
  C      -5.815963     -6.883661      3.289371
  N      -5.956146     -5.606033      4.004255
  Mo     -4.256816     -4.477767      3.997307
  N      -2.772266     -5.437188      4.889268
  C      -1.882203     -6.155930      3.968590
  C      -2.723128     -6.959380      2.988575
  H      -1.205454     -6.845320      4.496160
  H      -1.240066     -5.445617      3.413005
  H      -3.271262     -7.734228      3.542557
  H      -2.107910     -7.452960      2.213772
  H      -6.790431     -7.290815      2.973723
  H      -5.364895     -7.661487      3.938844
  H      -5.525010     -6.057990      1.340341
  H      -4.803396     -7.683224      1.530243
  H      -3.288381     -3.325391      0.390270
  H      -4.801972     -3.925948      1.039255
  H      -2.069630     -5.282607      1.300700
  H      -3.405313     -5.869398      0.267420
  C       1.141477      0.707987      1.305664
  C       0.165644     -0.300510      1.916503
  C      -0.267372     -1.471047      1.005305
  C      -0.910853     -0.948414     -0.291832
  C       0.975583     -2.292003      0.608865
  C      -1.207075     -2.486504      1.726912
  C      -2.532752     -2.111047      2.485875
  C      -2.116938     -1.707449      3.908504
  C      -3.335853     -0.958645      1.852614
  C      -7.551235     -2.218597      1.279519
  C      -7.414662     -3.474742      2.140339
  C      -8.716260     -4.040613      2.746671
  C      -9.436731     -2.974227      3.592885
  C      -9.678240     -4.455897      1.616059
  C      -8.443410     -5.341805      3.557479
  C      -7.314292     -5.484226      4.625343
  C      -7.620893     -6.771179      5.433471
  C      -7.368706     -4.343613      5.636423
  C      -0.281758     -2.753859      9.729180
  C      -0.934648     -3.298795      8.457223
  C      -0.358471     -4.624989      7.897997
  C      -0.490905     -5.755548      8.928161
  C       1.139515     -4.429858      7.591710
  C      -1.017315     -4.963254      6.527294
  C      -2.444202     -5.566492      6.337406
  C      -3.514650     -4.830191      7.142116
  C      -2.518729     -7.058027      6.730333
  H       0.717026      1.204572      0.421359
  H       1.381967      1.492971      2.037299
  H       2.089610      0.239921      1.005096
  H       0.620114     -0.726775      2.827425
  H      -0.730870      0.246110      2.246074
  H      -1.299924     -1.787683     -0.889085
  H      -1.741771     -0.258894     -0.098801
  H      -0.171802     -0.419888     -0.910859
  H       1.508310     -2.656240      1.500826
  H       1.678959     -1.698525      0.007730
  H       0.683969     -3.167147      0.007539
  H      -1.442364     -3.223073      0.947243
  H      -0.596896     -3.032991      2.467119
  H      -1.282812     -0.998719      3.872913
  H      -1.794263     -2.597467      4.467557
  H      -2.924762     -1.230412      4.474631
  H      -4.251609     -0.807025      2.442375
  H      -2.774300     -0.013245      1.839642
  H      -3.636639     -1.186849      0.820891
  H      -6.563856     -1.913861      0.901483
  H      -8.205404     -2.373031      0.408906
  H      -7.953233     -1.371916      1.854812
  H      -6.703781     -3.264156      2.953711
  H      -6.950867     -4.274966      1.538647
  H      -9.843764     -2.180487      2.949587
  H     -10.281700     -3.422329      4.138250
  H      -8.774294     -2.498597      4.326135
  H     -10.579917     -4.934178      2.029493
  H      -9.196298     -5.174819      0.935130
  H     -10.004431     -3.589032      1.023779
  H      -8.290673     -6.146482      2.817779
  H      -9.392632     -5.597968      4.060728
  H      -6.797245     -6.975300      6.134139
  H      -7.759272     -7.655076      4.796263
  H      -8.543714     -6.633902      6.015292
  H      -8.375981     -4.289049      6.073319
  H      -6.651930     -4.526626      6.451151
  H      -7.127365     -3.382214      5.178580
  H      -0.346911     -3.468202     10.563020
  H       0.779126     -2.507360      9.581565
  H      -0.789757     -1.832449     10.049131
  H      -0.859140     -2.538977      7.660003
  H      -2.008307     -3.428030      8.648833
  H      -0.170170     -6.716843      8.500542
  H      -1.524043     -5.868885      9.286116
  H       0.143335     -5.557438      9.804521
  H       1.574964     -5.355815      7.186433
  H       1.706101     -4.163195      8.494965
  H       1.287789     -3.631791      6.847160
  H      -0.323468     -5.646476      6.010317
  H      -1.007060     -4.029390      5.941035
  H      -3.366619     -4.992196      8.217961
  H      -3.510243     -3.754921      6.930652
  H      -4.508357     -5.223195      6.875158
  H      -3.494646     -7.459303      6.419169
  H      -1.729935     -7.659143      6.256731
  H      -2.424611     -7.190314      7.814796
  N      -4.860736     -2.826374      4.992152
  H      -4.554549     -1.890912      4.738824
  H      -5.353761     -2.780892      5.882300
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.425632810475
  N      -3.414980     -3.315910      2.528576
  C      -3.719867     -3.899625      1.224251
  C      -3.167337     -5.321112      1.195925
  N      -3.716223     -6.045677      2.366571
  C      -4.988398     -6.713895      2.034075
  C      -5.818550     -6.883952      3.286620
  N      -5.959449     -5.607513      4.003260
  Mo     -4.261490     -4.476681      3.995973
  N      -2.772041     -5.432831      4.884278
  C      -1.882790     -6.149406      3.961314
  C      -2.725296     -6.955245      2.984431
  H      -1.202673     -6.836872      4.486958
  H      -1.244232     -5.437510      3.403592
  H      -3.271631     -7.729590      3.540773
  H      -2.111160     -7.449790      2.209217
  H      -6.793009     -7.290433      2.969909
  H      -5.368090     -7.662773      3.935164
  H      -5.529265     -6.055575      1.338712
  H      -4.806173     -7.680497      1.526095
  H      -3.292427     -3.322519      0.387784
  H      -4.808653     -3.924885      1.030427
  H      -2.074908     -5.277244      1.298342
  H      -3.408774     -5.865374      0.264287
  C       1.142242      0.701643      1.321366
  C       0.157424     -0.299909      1.929342
  C      -0.261431     -1.481553      1.026056
  C      -0.887348     -0.974241     -0.285637
  C       0.987550     -2.305993      0.656746
  C      -1.211725     -2.489510      1.744571
  C      -2.546679     -2.105597      2.481645
  C      -2.151225     -1.684889      3.904559
  C      -3.339882     -0.958941      1.826226
  C      -7.554859     -2.217706      1.281787
  C      -7.418390     -3.474131      2.142299
  C      -8.719680     -4.040240      2.748779
  C      -9.438469     -2.974623      3.597335
  C      -9.683169     -4.453253      1.618689
  C      -8.446767     -5.342691      3.557530
  C      -7.317497     -5.487231      4.625041
  C      -7.624364     -6.776053      5.430457
  C      -7.372509     -4.349187      5.638921
  C      -0.267194     -2.752449      9.719989
  C      -0.924026     -3.295477      8.449254
  C      -0.349834     -4.621009      7.886517
  C      -0.480081     -5.753148      8.915225
  C       1.147439     -4.426183      7.576510
  C      -1.012646     -4.957645      6.517266
  C      -2.439459     -5.562646      6.331227
  C      -3.508574     -4.829727      7.141066
  C      -2.509779     -7.054716      6.723392
  H       0.731049      1.187645      0.424981
  H       1.371162      1.495258      2.047388
  H       2.095066      0.230716      1.040872
  H       0.598580     -0.714750      2.852045
  H      -0.744235      0.250382      2.238394
  H      -1.265595     -1.820803     -0.879584
  H      -1.723038     -0.285338     -0.111740
  H      -0.141053     -0.450002     -0.899619
  H       1.509791     -2.656406      1.560388
  H       1.697214     -1.719848      0.055840
  H       0.704874     -3.190206      0.064501
  H      -1.438412     -3.230964      0.966911
  H      -0.613603     -3.031765      2.497738
  H      -1.304251     -0.991292      3.872170
  H      -1.854688     -2.569424      4.486277
  H      -2.960083     -1.178668      4.444107
  H      -4.263263     -0.801125      2.402443
  H      -2.776904     -0.014425      1.812603
  H      -3.626643     -1.195552      0.792356
  H      -6.567337     -1.912803      0.904171
  H      -8.208941     -2.371880      0.411047
  H      -7.957018     -1.371305      1.857411
  H      -6.707860     -3.263166      2.955890
  H      -6.954295     -4.274011      1.540432
  H      -9.845414     -2.179514      2.955666
  H     -10.283217     -3.422886      4.142911
  H      -8.774868     -2.500696      4.330680
  H     -10.584489     -4.931811      2.032566
  H      -9.202506     -5.171147      0.935783
  H     -10.009766     -3.585135      1.028433
  H      -8.294397     -6.146371      2.816644
  H      -9.395755     -5.599486      4.060932
  H      -6.800901     -6.981434      6.130991
  H      -7.762697     -7.658630      4.791464
  H      -8.547269     -6.639593      6.012271
  H      -8.379821     -4.295828      6.075803
  H      -6.655731     -4.534340      6.453228
  H      -7.130867     -3.386803      5.183279
  H      -0.330243     -3.467737     10.553165
  H       0.793339     -2.506171      9.569502
  H      -0.773891     -1.831190     10.042436
  H      -0.850553     -2.534605      7.652843
  H      -1.997128     -3.424784      8.643917
  H      -0.161197     -6.713938      8.485093
  H      -1.512381     -5.866399      9.275584
  H       0.156601     -5.557109      9.790292
  H       1.581379     -5.352134      7.169572
  H       1.716422     -4.160447      8.478523
  H       1.294361     -3.627724      6.832102
  H      -0.319514     -5.639417      5.997280
  H      -1.005124     -4.022917      5.932308
  H      -3.357491     -4.995209      8.215977
  H      -3.505916     -3.753836      6.933166
  H      -4.502810     -5.222321      6.875344
  H      -3.485259     -7.457839      6.413272
  H      -1.720379     -7.653869      6.248264
  H      -2.413696     -7.187307      7.807610
  N      -4.867840     -2.831027      4.999054
  H      -4.555680     -1.894737      4.756552
  H      -5.359042     -2.793358      5.890521
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.425676220772
  N      -3.442857     -3.307079      2.520647
  C      -3.735385     -3.895721      1.215222
  C      -3.179099     -5.315836      1.189682
  N      -3.724239     -6.042614      2.359887
  C      -4.995641     -6.712485      2.030025
  C      -5.822750     -6.885427      3.284101
  N      -5.965050     -5.609910      4.001663
  Mo     -4.268914     -4.475630      3.992657
  N      -2.770713     -5.426765      4.873223
  C      -1.883104     -6.138230      3.945038
  C      -2.729383     -6.949204      2.975119
  H      -1.195590     -6.821374      4.466481
  H      -1.252594     -5.422919      3.382535
  H      -3.271407     -7.722570      3.536656
  H      -2.118048     -7.445433      2.198407
  H      -6.797294     -7.291753      2.966989
  H      -5.372332     -7.664576      3.931836
  H      -5.539120     -6.054416      1.336680
  H      -4.812952     -7.678335      1.520573
  H      -3.301998     -3.319322      0.381307
  H      -4.822706     -3.924487      1.013907
  H      -2.086823     -5.269532      1.291398
  H      -3.418501     -5.859957      0.257291
  C       1.154312      0.680212      1.360342
  C       0.148825     -0.306380      1.959192
  C      -0.250514     -1.502149      1.066300
  C      -0.845178     -1.013823     -0.266828
  C       1.004764     -2.334914      0.739332
  C      -1.221684     -2.497013      1.775757
  C      -2.571975     -2.098071      2.473059
  C      -2.216338     -1.648571      3.896474
  C      -3.345074     -0.961003      1.778963
  C      -7.563126     -2.213734      1.287585
  C      -7.426088     -3.471534      2.146212
  C      -8.726138     -4.038933      2.753398
  C      -9.441900     -2.975371      3.607093
  C      -9.692885     -4.447559      1.624565
  C      -8.452417     -5.343973      3.557709
  C      -7.322851     -5.491772      4.624923
  C      -7.630087     -6.783745      5.426035
  C      -7.379814     -4.358092      5.643143
  C      -0.250504     -2.743978      9.700374
  C      -0.911430     -3.286110      8.431385
  C      -0.335007     -4.607981      7.862717
  C      -0.457249     -5.743635      8.888501
  C       1.160212     -4.407750      7.546449
  C      -1.003784     -4.944290      6.496178
  C      -2.428575     -5.557223      6.317712
  C      -3.497192     -4.835008      7.138357
  C      -2.485737     -7.050873      6.707104
  H       0.769670      1.151193      0.444297
  H       1.365666      1.486076      2.078172
  H       2.112879      0.201450      1.115064
  H       0.563790     -0.705665      2.900739
  H      -0.758643      0.253201      2.233069
  H      -1.210930     -1.868475     -0.857083
  H      -1.684005     -0.321663     -0.122686
  H      -0.084494     -0.499238     -0.871338
  H       1.509813     -2.664741      1.660371
  H       1.725547     -1.762299      0.138640
  H       0.732859     -3.232343      0.162193
  H      -1.434503     -3.244191      0.999422
  H      -0.647445     -3.035201      2.550319
  H      -1.345859     -0.983889      3.875060
  H      -1.971488     -2.520891      4.518720
  H      -3.024872     -1.087666      4.381653
  H      -4.281184     -0.790999      2.330978
  H      -2.778028     -0.018985      1.765310
  H      -3.606914     -1.211496      0.741663
  H      -6.575480     -1.907767      0.910893
  H      -8.217191     -2.366542      0.416565
  H      -7.965817     -1.368831      1.865086
  H      -6.715554     -3.260398      2.959790
  H      -6.961727     -4.270127      1.543049
  H      -9.849800     -2.177845      2.969021
  H     -10.285433     -3.424630      4.153717
  H      -8.775818     -2.504360      4.340121
  H     -10.593198     -4.926917      2.039679
  H      -9.214815     -5.163319      0.937650
  H     -10.020791     -3.577105      1.038410
  H      -8.300467     -6.145620      2.814556
  H      -9.400913     -5.602462      4.061309
  H      -6.807119     -6.990858      6.126669
  H      -7.767822     -7.664134      4.784037
  H      -8.553385     -6.648822      6.007453
  H      -8.387230     -4.307537      6.079767
  H      -6.662929     -4.546360      6.456808
  H      -7.138191     -3.394008      5.190996
  H      -0.307371     -3.461383     10.532131
  H       0.808460     -2.493640      9.545567
  H      -0.758792     -1.825126     10.027190
  H      -0.844382     -2.523075      7.636499
  H      -1.983162     -3.419873      8.630931
  H      -0.137520     -6.701947      8.453501
  H      -1.487894     -5.861140      9.252086
  H       0.182225     -5.549243      9.761911
  H       1.594939     -5.331942      7.136278
  H       1.732210     -4.141995      8.446541
  H       1.302110     -3.607679      6.802791
  H      -0.309860     -5.621070      5.970552
  H      -1.005042     -4.008083      5.913463
  H      -3.339292     -5.008014      8.211194
  H      -3.501399     -3.757718      6.938543
  H      -4.491386     -5.229293      6.874921
  H      -3.459062     -7.460410      6.398712
  H      -1.693193     -7.643318      6.228663
  H      -2.385373     -7.184033      7.790741
  N      -4.876026     -2.839998      5.011779
  H      -4.551759     -1.902740      4.790120
  H      -5.364249     -2.817459      5.905131
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.425684621660
  N      -3.471036     -3.297746      2.512692
  C      -3.751641     -3.890324      1.205961
  C      -3.191973     -5.309156      1.181912
  N      -3.734038     -6.038963      2.351045
  C      -5.004998     -6.709777      2.023276
  C      -5.828771     -6.885747      3.279003
  N      -5.971820     -5.611211      3.997982
  Mo     -4.276834     -4.474815      3.988293
  N      -2.770892     -5.422756      4.860622
  C      -1.885738     -6.129510      3.926294
  C      -2.735906     -6.944020      2.962536
  H      -1.191285     -6.809025      4.443057
  H      -1.262853     -5.411094      3.359476
  H      -3.274103     -7.716636      3.528535
  H      -2.127934     -7.441257      2.183600
  H      -6.803445     -7.292216      2.962115
  H      -5.377309     -7.665320      3.925157
  H      -5.550974     -6.051526      1.332184
  H      -4.822306     -7.674771      1.512044
  H      -3.312558     -3.313850      0.375067
  H      -4.837413     -3.921862      0.997300
  H      -2.099842     -5.261031      1.283113
  H      -3.429781     -5.852452      0.248503
  C       1.174056      0.651740      1.413761
  C       0.142630     -0.317546      1.996917
  C      -0.236391     -1.525461      1.111992
  C      -0.791230     -1.054169     -0.244298
  C       1.023510     -2.368577      0.832452
  C      -1.232174     -2.506015      1.807578
  C      -2.595768     -2.091223      2.465969
  C      -2.278559     -1.615504      3.889480
  C      -3.346801     -0.962737      1.734961
  C      -7.582534     -2.209713      1.292609
  C      -7.441011     -3.468695      2.148919
  C      -8.737921     -4.039072      2.759506
  C      -9.451420     -2.978053      3.618378
  C      -9.708803     -4.445545      1.633491
  C      -8.460304     -5.346012      3.559381
  C      -7.328426     -5.495599      4.624471
  C      -7.633780     -6.790047      5.423004
  C      -7.385107     -4.365248      5.646126
  C      -0.235567     -2.727678      9.672712
  C      -0.901077     -3.271920      8.407003
  C      -0.319698     -4.589079      7.832763
  C      -0.427585     -5.727067      8.857511
  C       1.171916     -4.378853      7.506571
  C      -0.996338     -4.928461      6.470693
  C      -2.417446     -5.553381      6.302308
  C      -3.486338     -4.844545      7.134473
  C      -2.457592     -7.048872      6.687992
  H       0.822943      1.107782      0.476912
  H       1.366196      1.469478      2.123525
  H       2.137257      0.163167      1.209515
  H       0.524904     -0.702758      2.957962
  H      -0.769177      0.253010      2.231486
  H      -1.146195     -1.915294     -0.831782
  H      -1.629239     -0.354759     -0.134298
  H      -0.011140     -0.553354     -0.835515
  H       1.506101     -2.679822      1.771869
  H       1.759577     -1.810771      0.236393
  H       0.762241     -3.277578      0.268772
  H      -1.432415     -3.257411      1.031648
  H      -0.683641     -3.042782      2.601605
  H      -1.387047     -0.978657      3.883548
  H      -2.085904     -2.474210      4.547088
  H      -3.084332     -1.006768      4.320848
  H      -4.296348     -0.782409      2.260185
  H      -2.775630     -0.023149      1.725513
  H      -3.580857     -1.224254      0.693833
  H      -6.596173     -1.901502      0.914318
  H      -8.238430     -2.362121      0.422877
  H      -7.985417     -1.366720      1.872765
  H      -6.728544     -3.257067      2.960686
  H      -6.977085     -4.265431      1.543111
  H      -9.862641     -2.179678      2.983505
  H     -10.292225     -3.429175      4.167653
  H      -8.782739     -2.507811      4.349510
  H     -10.606956     -4.926704      2.051195
  H      -9.233109     -5.159101      0.942661
  H     -10.039957     -3.573805      1.051036
  H      -8.309106     -6.145614      2.813919
  H      -9.407328     -5.607125      4.064527
  H      -6.809757     -6.997980      6.122155
  H      -7.771947     -7.668947      4.779178
  H      -8.556306     -6.656661      6.005923
  H      -8.392104     -4.316492      6.083571
  H      -6.667420     -4.556323      6.458598
  H      -7.143491     -3.399761      5.196739
  H      -0.283150     -3.446617     10.503696
  H       0.820917     -2.470725      9.511838
  H      -0.747281     -1.812303     10.003930
  H      -0.843763     -2.507300      7.612924
  H      -1.970707     -3.412717      8.613090
  H      -0.104716     -6.682421      8.418360
  H      -1.455210     -5.851843      9.226997
  H       0.216059     -5.530640      9.727394
  H       1.609532     -5.300112      7.092825
  H       1.748156     -4.110338      8.403138
  H       1.304255     -3.577316      6.762730
  H      -0.300986     -5.598684      5.938550
  H      -1.010078     -3.991444      5.889193
  H      -3.320097     -5.024413      8.205005
  H      -3.500263     -3.765994      6.942625
  H      -4.479650     -5.243273      6.874408
  H      -3.427710     -7.467315      6.381525
  H      -1.660552     -7.632418      6.205998
  H      -2.352393     -7.182834      7.770972
  N      -4.882565     -2.850962      5.026931
  H      -4.543086     -1.913505      4.831146
  H      -5.371637     -2.845363      5.919939
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.425568877227
  N      -3.462397     -3.301261      2.511773
  C      -3.755756     -3.888976      1.205850
  C      -3.197855     -5.308689      1.176946
  N      -3.732324     -6.041047      2.347942
  C      -5.003809     -6.715443      2.031183
  C      -5.818559     -6.884810      3.295130
  N      -5.966931     -5.602612      4.000415
  Mo     -4.267448     -4.474539      3.986618
  N      -2.765730     -5.432293      4.854512
  C      -1.877240     -6.128609      3.915054
  C      -2.728435     -6.944253      2.952821
  H      -1.176797     -6.804742      4.428148
  H      -1.261055     -5.405101      3.348168
  H      -3.261018     -7.719685      3.519731
  H      -2.123008     -7.436783      2.168841
  H      -6.792092     -7.301308      2.987312
  H      -5.357561     -7.653963      3.946391
  H      -5.555285     -6.064201      1.338097
  H      -4.821698     -7.683688      1.525801
  H      -3.324580     -3.312218      0.371062
  H      -4.843478     -3.918925      1.008826
  H      -2.105209     -5.260045      1.272155
  H      -3.441909     -5.851034      0.244551
  C       1.237495      0.595231      1.443868
  C       0.181551     -0.359306      2.007641
  C      -0.234004     -1.530395      1.091838
  C      -0.802360     -1.002925     -0.237848
  C       1.004203     -2.387451      0.759504
  C      -1.231856     -2.516431      1.776707
  C      -2.576465     -2.104046      2.470199
  C      -2.233092     -1.662898      3.901023
  C      -3.332500     -0.958008      1.772753
  C      -7.611991     -2.197433      1.296256
  C      -7.456041     -3.458639      2.146854
  C      -8.745252     -4.039217      2.763008
  C      -9.463716     -2.983270      3.624701
  C      -9.717631     -4.451955      1.640152
  C      -8.456995     -5.344782      3.561517
  C      -7.323399     -5.485992      4.627661
  C      -7.624300     -6.777498      5.433461
  C      -7.385155     -4.350451      5.641753
  C      -0.309692     -2.703656      9.677118
  C      -0.953490     -3.259275      8.405064
  C      -0.336871     -4.560554      7.832267
  C      -0.422115     -5.703128      8.853784
  C       1.150160     -4.313967      7.512512
  C      -1.002326     -4.912946      6.467869
  C      -2.410169     -5.566716      6.295872
  C      -3.495415     -4.890010      7.133782
  C      -2.417480     -7.066490      6.667324
  H       0.899299      1.074291      0.513679
  H       1.446036      1.396221      2.167979
  H       2.189630      0.087814      1.233484
  H       0.555582     -0.778948      2.957186
  H      -0.713197      0.230288      2.260385
  H      -1.202033     -1.832679     -0.841430
  H      -1.609482     -0.273978     -0.092255
  H      -0.016803     -0.515301     -0.833039
  H       1.505969     -2.730800      1.677600
  H       1.733999     -1.827201      0.157906
  H       0.711584     -3.277466      0.181471
  H      -1.457416     -3.242763      0.983401
  H      -0.677847     -3.084147      2.544563
  H      -1.363409     -0.995921      3.887288
  H      -1.993447     -2.524949      4.535587
  H      -3.043888     -1.092129      4.362581
  H      -4.270677     -0.778542      2.318181
  H      -2.753487     -0.023149      1.772786
  H      -3.585293     -1.198072      0.731020
  H      -6.630051     -1.880811      0.913747
  H      -8.271353     -2.350431      0.429257
  H      -8.017991     -1.360517      1.882897
  H      -6.738666     -3.245749      2.954026
  H      -6.991392     -4.250338      1.535491
  H      -9.885081     -2.188998      2.991300
  H     -10.297845     -3.440714      4.178788
  H      -8.795058     -2.506922      4.351658
  H     -10.611176     -4.938454      2.061596
  H      -9.239943     -5.163489      0.948679
  H     -10.056819     -3.583293      1.057742
  H      -8.302494     -6.143835      2.816584
  H      -9.402291     -5.611122      4.067562
  H      -6.799457     -6.979226      6.133442
  H      -7.759302     -7.659632      4.793593
  H      -8.547353     -6.644899      6.015784
  H      -8.392763     -4.303504      6.076998
  H      -6.667903     -4.534684      6.456334
  H      -7.146450     -3.386370      5.187224
  H      -0.346265     -3.426829     10.504963
  H       0.741602     -2.420989      9.525420
  H      -0.844980     -1.801812     10.008296
  H      -0.909276     -2.491684      7.613242
  H      -2.021259     -3.424997      8.603456
  H      -0.072435     -6.648087      8.412659
  H      -1.449049     -5.855324      9.214444
  H       0.209632     -5.494437      9.729467
  H       1.610191     -5.223497      7.097028
  H       1.716344     -4.035887      8.412617
  H       1.267626     -3.506376      6.772782
  H      -0.292952     -5.567216      5.934633
  H      -1.037816     -3.975862      5.887578
  H      -3.326083     -5.079271      8.202480
  H      -3.532916     -3.809710      6.954398
  H      -4.480074     -5.305465      6.868083
  H      -3.377027     -7.503780      6.354057
  H      -1.605413     -7.628327      6.184470
  H      -2.313057     -7.204600      7.749673
  N      -4.857863     -2.851975      5.037136
  H      -4.518550     -1.912136      4.851219
  H      -5.364614     -2.854380      5.919594
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.425740629144
  N      -3.461927     -3.299350      2.517715
  C      -3.749440     -3.889622      1.211788
  C      -3.189004     -5.307827      1.184811
  N      -3.730210     -6.038385      2.354080
  C      -5.001116     -6.710412      2.026939
  C      -5.824215     -6.884858      3.283574
  N      -5.968884     -5.608787      4.000354
  Mo     -4.272819     -4.474684      3.991613
  N      -2.770718     -5.426931      4.865350
  C      -1.883892     -6.132512      3.930934
  C      -2.731432     -6.944303      2.963484
  H      -1.190577     -6.812998      4.447957
  H      -1.259466     -5.413496      3.366921
  H      -3.269410     -7.719330      3.526714
  H      -2.122825     -7.437831      2.183043
  H      -6.798048     -7.295236      2.969497
  H      -5.368317     -7.661693      3.930208
  H      -5.548015     -6.053839      1.334777
  H      -4.817868     -7.676088      1.517350
  H      -3.315534     -3.311676      0.379177
  H      -4.836156     -3.920484      1.008547
  H      -2.096786     -5.259060      1.285211
  H      -3.428400     -5.851267      0.251966
  C       1.185551      0.642310      1.396313
  C       0.155053     -0.326597      1.981762
  C      -0.243388     -1.521080      1.086825
  C      -0.812212     -1.030552     -0.257016
  C       1.007958     -2.367880      0.780217
  C      -1.233501     -2.504749      1.785384
  C      -2.586217     -2.093390      2.468931
  C      -2.243985     -1.630673      3.892871
  C      -3.348700     -0.960761      1.755444
  C      -7.574386     -2.202640      1.302077
  C      -7.433689     -3.464668      2.153800
  C      -8.732502     -4.037493      2.758735
  C      -9.451275     -2.978558      3.615913
  C      -9.697898     -4.443811      1.627729
  C      -8.456230     -5.345178      3.557531
  C      -7.326375     -5.493890      4.624570
  C      -7.631427     -6.787637      5.423602
  C      -7.384523     -4.361783      5.644388
  C      -0.265695     -2.728147      9.688362
  C      -0.923132     -3.274253      8.419213
  C      -0.330728     -4.586259      7.844231
  C      -0.430843     -5.726159      8.867564
  C       1.159517     -4.363614      7.520332
  C      -1.002891     -4.927797      6.480615
  C      -2.419804     -5.560115      6.307952
  C      -3.494608     -4.858632      7.137966
  C      -2.453991     -7.056891      6.689108
  H       0.827382      1.107975      0.467000
  H       1.390209      1.452944      2.110681
  H       2.143455      0.149508      1.177618
  H       0.546236     -0.725914      2.933250
  H      -0.749576      0.247049      2.235366
  H      -1.186347     -1.881685     -0.847052
  H      -1.639109     -0.320940     -0.129144
  H      -0.034087     -0.534607     -0.854780
  H       1.500300     -2.695294      1.708996
  H       1.740246     -1.806495      0.182828
  H       0.733916     -3.267405      0.207463
  H      -1.447223     -3.249765      1.006811
  H      -0.673165     -3.050104      2.564886
  H      -1.366660     -0.975100      3.875740
  H      -2.018363     -2.494203      4.533255
  H      -3.053660     -1.053394      4.354575
  H      -4.294155     -0.788252      2.290223
  H      -2.780595     -0.019150      1.748960
  H      -3.590931     -1.214152      0.714410
  H      -6.587734     -1.892772      0.926415
  H      -8.228403     -2.352319      0.430502
  H      -7.978644     -1.361715      1.884189
  H      -6.722171     -3.257285      2.967460
  H      -6.968812     -4.259266      1.545711
  H      -9.861225     -2.180470      2.979896
  H     -10.293754     -3.431406      4.161171
  H      -8.786377     -2.507746      4.350059
  H     -10.597690     -4.926270      2.040451
  H      -9.218070     -5.156528      0.938853
  H     -10.027094     -3.572188      1.044099
  H      -8.302230     -6.143494      2.811355
  H      -9.404570     -5.607595      4.059442
  H      -6.807755     -6.994902      6.123319
  H      -7.768550     -7.667122      4.780248
  H      -8.554532     -6.654989      6.005924
  H      -8.392783     -4.312036      6.078976
  H      -6.669588     -4.551837      6.459390
  H      -7.141988     -3.396493      5.194959
  H      -0.311501     -3.449345     10.517527
  H       0.789690     -2.464012      9.531925
  H      -0.784525     -1.816946     10.020010
  H      -0.868451     -2.507575      7.626943
  H      -1.992509     -3.422485      8.621140
  H      -0.098905     -6.678248      8.428071
  H      -1.457986     -5.860169      9.235221
  H       0.209483     -5.524882      9.738745
  H       1.604988     -5.280078      7.104389
  H       1.732632     -4.092829      8.418246
  H       1.286062     -3.558894      6.778934
  H      -0.303391     -5.593246      5.948146
  H      -1.021056     -3.990096      5.900353
  H      -3.329480     -5.037745      8.208780
  H      -3.514898     -3.780039      6.946406
  H      -4.484511     -5.264209      6.875718
  H      -3.420549     -7.480108      6.377877
  H      -1.651701     -7.635150      6.209694
  H      -2.352848     -7.193057      7.772338
  N      -4.874191     -2.851549      5.033692
  H      -4.527965     -1.914947      4.846039
  H      -5.370893     -2.846899      5.922609
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.425769453691
  N      -3.474177     -3.293914      2.514761
  C      -3.755161     -3.887303      1.208366
  C      -3.194556     -5.305368      1.183284
  N      -3.735765     -6.035863      2.352266
  C      -5.006805     -6.707328      2.025338
  C      -5.828963     -6.882580      3.282241
  N      -5.972719     -5.607225      4.000329
  Mo     -4.276264     -4.473053      3.991275
  N      -2.771149     -5.424420      4.861474
  C      -1.886465     -6.129648      3.924705
  C      -2.736388     -6.942261      2.960065
  H      -1.191103     -6.809254      4.439933
  H      -1.264200     -5.410183      3.358770
  H      -3.273503     -7.716394      3.525320
  H      -2.129836     -7.436904      2.178698
  H      -6.803097     -7.292287      2.968486
  H      -5.373054     -7.660143      3.927944
  H      -5.554064     -6.050089      1.334120
  H      -4.824089     -7.672640      1.514825
  H      -3.316872     -3.310583      0.377239
  H      -4.840857     -3.918391      1.000053
  H      -2.102505     -5.256715      1.284505
  H      -3.432716     -5.848942      0.250136
  C       1.192566      0.635216      1.420086
  C       0.154125     -0.327587      2.001658
  C      -0.235917     -1.528443      1.111555
  C      -0.788249     -1.046401     -0.242302
  C       1.017604     -2.379235      0.825479
  C      -1.236647     -2.505718      1.804190
  C      -2.598232     -2.087389      2.464911
  C      -2.279311     -1.607528      3.887630
  C      -3.348637     -0.961104      1.729122
  C      -7.589350     -2.207540      1.293575
  C      -7.444519     -3.466981      2.148484
  C      -8.740959     -4.040711      2.757525
  C      -9.459401     -2.981455      3.614479
  C      -9.708258     -4.450479      1.629419
  C      -8.461213     -5.346693      3.557924
  C      -7.330589     -5.492560      4.624541
  C      -7.634551     -6.785429      5.425396
  C      -7.390212     -4.359644      5.643424
  C      -0.247354     -2.726679      9.676573
  C      -0.909402     -3.270695      8.408947
  C      -0.319950     -4.582453      7.830314
  C      -0.417417     -5.723778      8.852243
  C       1.169368     -4.360371      7.501433
  C      -0.997414     -4.922689      6.469144
  C      -2.413975     -5.557450      6.302684
  C      -3.485884     -4.859248      7.139144
  C      -2.442983     -7.054368      6.684143
  H       0.845733      1.093099      0.482639
  H       1.389748      1.451793      2.129756
  H       2.152372      0.139514      1.216935
  H       0.534041     -0.719560      2.960700
  H      -0.752688      0.249345      2.239977
  H      -1.159698     -1.900577     -0.829621
  H      -1.613343     -0.332042     -0.129216
  H      -0.001614     -0.558636     -0.835669
  H       1.499627     -2.699730      1.762053
  H       1.756783     -1.823462      0.231431
  H       0.748479     -3.283053      0.257136
  H      -1.441750     -3.254825      1.027349
  H      -0.688430     -3.047378      2.594958
  H      -1.387956     -0.971263      3.881323
  H      -2.088246     -2.464207      4.548385
  H      -3.087648     -1.001407      4.316705
  H      -4.303321     -0.784962      2.246102
  H      -2.780479     -0.019485      1.726367
  H      -3.571654     -1.221352      0.685617
  H      -6.604046     -1.896685      0.915102
  H      -8.244881     -2.360902      0.423775
  H      -7.994143     -1.365902      1.874279
  H      -6.731635     -3.255818      2.959939
  H      -6.979367     -4.262277      1.541575
  H      -9.872224     -2.185244      2.977993
  H     -10.299734     -3.434785      4.162655
  H      -8.793528     -2.508125      4.346174
  H     -10.606372     -4.933532      2.045057
  H      -9.228952     -5.163626      0.940626
  H     -10.040016     -3.580271      1.045110
  H      -8.306124     -6.145694      2.812681
  H      -9.408657     -5.610334      4.060868
  H      -6.810683     -6.991059      6.125353
  H      -7.771247     -7.665972      4.783445
  H      -8.557632     -6.652406      6.007653
  H      -8.398563     -4.310895      6.077998
  H      -6.675138     -4.548405      6.458667
  H      -7.148994     -3.394361      5.193300
  H      -0.291716     -3.448478     10.505274
  H       0.807942     -2.463957      9.517129
  H      -0.763817     -1.815001     10.010587
  H      -0.856296     -2.503153      7.617381
  H      -1.978284     -3.418113      8.614027
  H      -0.087515     -6.675405      8.410201
  H      -1.443567     -5.857772      9.222698
  H       0.225724     -5.524399      9.721782
  H       1.612714     -5.276482      7.082464
  H       1.745824     -4.091461      8.397776
  H       1.294057     -3.554517      6.760942
  H      -0.299324     -5.586651      5.932760
  H      -1.019485     -3.984343      5.889906
  H      -3.314469     -5.039352      8.208829
  H      -3.509795     -3.780594      6.949069
  H      -4.476439     -5.266417      6.881724
  H      -3.408968     -7.480257      6.374913
  H      -1.639998     -7.630596      6.203491
  H      -2.339302     -7.189898      7.767254
  N      -4.876515     -2.855771      5.042654
  H      -4.510247     -1.922593      4.877002
  H      -5.369054     -2.860899      5.933847
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.425795594284
  N      -3.476264     -3.298038      2.515615
  C      -3.759543     -3.891040      1.209331
  C      -3.200494     -5.309495      1.182993
  N      -3.740197     -6.040101      2.352639
  C      -5.011823     -6.711554      2.027960
  C      -5.831452     -6.885725      3.286808
  N      -5.974655     -5.609398      4.003407
  Mo     -4.277334     -4.476951      3.993066
  N      -2.772726     -5.431185      4.860941
  C      -1.888790     -6.134859      3.922031
  C      -2.739558     -6.946954      2.957984
  H      -1.192095     -6.814158      4.435814
  H      -1.267843     -5.414441      3.355894
  H      -3.275421     -7.721937      3.523275
  H      -2.134208     -7.440159      2.174845
  H      -6.805776     -7.297303      2.976453
  H      -5.372453     -7.661526      3.932473
  H      -5.560166     -6.054802      1.337140
  H      -4.830063     -7.677247      1.517833
  H      -3.321316     -3.314806      0.377855
  H      -4.845465     -3.920443      1.001931
  H      -2.108252     -5.261878      1.282510
  H      -3.440905     -5.852667      0.250199
  C       1.191720      0.631842      1.427329
  C       0.152451     -0.331202      2.007051
  C      -0.237960     -1.530172      1.114621
  C      -0.787655     -1.045403     -0.239437
  C       1.015140     -2.381668      0.828376
  C      -1.239348     -2.507537      1.806043
  C      -2.602414     -2.090074      2.464250
  C      -2.287404     -1.606857      3.886909
  C      -3.352962     -0.966157      1.724884
  C      -7.572289     -2.202381      1.300688
  C      -7.434358     -3.463745      2.153807
  C      -8.734772     -4.034810      2.757217
  C      -9.454131     -2.974673      3.612349
  C      -9.698573     -4.441111      1.624765
  C      -8.461130     -5.342455      3.557032
  C      -7.333051     -5.491926      4.625793
  C      -7.641240     -6.783881      5.426212
  C      -7.390741     -4.358526      5.644211
  C      -0.259459     -2.719216      9.670567
  C      -0.918638     -3.267663      8.403366
  C      -0.320543     -4.575257      7.824117
  C      -0.407043     -5.716796      8.846737
  C       1.166309     -4.341883      7.491993
  C      -0.998818     -4.920346      6.464604
  C      -2.411386     -5.564617      6.301386
  C      -3.485700     -4.875305      7.141971
  C      -2.429841     -7.062451      6.679933
  H       0.846287      1.089741      0.489376
  H       1.388038      1.448295      2.137363
  H       2.151665      0.135877      1.225460
  H       0.531790     -0.725053      2.965579
  H      -0.754131      0.245674      2.246405
  H      -1.166698     -1.897056     -0.825524
  H      -1.606121     -0.323293     -0.127304
  H       0.002865     -0.565415     -0.834033
  H       1.495083     -2.705820      1.764755
  H       1.756095     -1.824927      0.237493
  H       0.745830     -3.283405      0.256802
  H      -1.442964     -3.258262      1.030382
  H      -0.691082     -3.047595      2.597877
  H      -1.392138     -0.976307      3.883797
  H      -2.105852     -2.462041      4.552368
  H      -3.095514     -0.994526      4.308060
  H      -4.310972     -0.793379      2.236840
  H      -2.787658     -0.022823      1.726228
  H      -3.568974     -1.226044      0.679919
  H      -6.584686     -1.893888      0.926157
  H      -8.225088     -2.352270      0.428243
  H      -7.976575     -1.360513      1.881382
  H      -6.723268     -3.256619      2.967864
  H      -6.969708     -4.259515      1.547121
  H      -9.862875     -2.177174      2.974833
  H     -10.297572     -3.426492      4.156982
  H      -8.790002     -2.503274      4.346801
  H     -10.599544     -4.922341      2.036335
  H      -9.218157     -5.154955      0.937464
  H     -10.025879     -3.569734      1.039738
  H      -8.306439     -6.140985      2.811230
  H      -9.410612     -5.603938      4.057240
  H      -6.818664     -6.991983      6.126955
  H      -7.779601     -7.664012      4.784023
  H      -8.564624     -6.648706      6.007530
  H      -8.399944     -4.305942      6.076327
  H      -6.678685     -4.550044      6.461427
  H      -7.145184     -3.393901      5.194848
  H      -0.298586     -3.441381     10.499222
  H       0.794018     -2.449590      9.510571
  H      -0.781677     -1.810998     10.005055
  H      -0.871340     -2.499762      7.611778
  H      -1.986452     -3.422138      8.609052
  H      -0.070172     -6.665859      8.404460
  H      -1.431409     -5.858991      9.218978
  H       0.235881     -5.511818      9.715120
  H       1.615462     -5.254205      7.070965
  H       1.742861     -4.069588      8.387267
  H       1.283276     -3.534288      6.752142
  H      -0.297844     -5.579304      5.925863
  H      -1.029197     -3.982138      5.885387
  H      -3.309163     -5.055110      8.210881
  H      -3.518412     -3.796701      6.952975
  H      -4.473981     -5.289665      6.887518
  H      -3.392581     -7.494876      6.369660
  H      -1.622336     -7.632302      6.199262
  H      -2.325961     -7.198786      7.762896
  N      -4.872522     -2.862391      5.050951
  H      -4.491436     -1.932169      4.901978
  H      -5.367813     -2.873845      5.940642
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.425820621494
  N      -3.464755     -3.298983      2.523052
  C      -3.755733     -3.887987      1.216286
  C      -3.203573     -5.308479      1.185441
  N      -3.743960     -6.039262      2.355055
  C      -5.017427     -6.708695      2.032335
  C      -5.833917     -6.880063      3.293989
  N      -5.975407     -5.601909      4.008194
  Mo     -4.273780     -4.476969      3.999025
  N      -2.776054     -5.443184      4.864493
  C      -1.892482     -6.143764      3.922260
  C      -2.743334     -6.950603      2.954751
  H      -1.196057     -6.825123      4.433382
  H      -1.270759     -5.421452      3.359313
  H      -3.279013     -7.728569      3.516342
  H      -2.139505     -7.438994      2.167813
  H      -6.808593     -7.295028      2.990332
  H      -5.368925     -7.652574      3.939640
  H      -5.566274     -6.052007      1.341722
  H      -4.838068     -7.675122      1.522904
  H      -3.316770     -3.312693      0.384491
  H      -4.842109     -3.910351      1.011140
  H      -2.110967     -5.265111      1.283714
  H      -3.447927     -5.849297      0.252401
  C       1.206720      0.625470      1.435126
  C       0.168617     -0.339184      2.013999
  C      -0.233128     -1.527728      1.112214
  C      -0.786086     -1.027238     -0.235128
  C       1.014420     -2.382260      0.810874
  C      -1.233258     -2.506532      1.802649
  C      -2.593060     -2.089758      2.468738
  C      -2.273267     -1.607361      3.891385
  C      -3.347063     -0.966081      1.732365
  C      -7.593412     -2.206716      1.284880
  C      -7.447112     -3.464152      2.142136
  C      -8.743733     -4.038418      2.750762
  C      -9.468639     -2.977572      3.600287
  C      -9.705612     -4.456306      1.620801
  C      -8.463149     -5.340650      3.557322
  C      -7.335036     -5.479923      4.627281
  C      -7.641682     -6.764825      5.438413
  C      -7.392918     -4.337438      5.635821
  C      -0.275875     -2.715238      9.668087
  C      -0.930890     -3.267705      8.400534
  C      -0.322600     -4.570096      7.819872
  C      -0.394187     -5.712057      8.843033
  C       1.160829     -4.321888      7.482867
  C      -1.002437     -4.920844      6.462891
  C      -2.409100     -5.578670      6.303894
  C      -3.486916     -4.902355      7.149894
  C      -2.413286     -7.077777      6.678151
  H       0.857149      1.089687      0.501865
  H       1.409613      1.437045      2.148823
  H       2.163910      0.127762      1.224516
  H       0.552987     -0.743836      2.965999
  H      -0.734282      0.238024      2.266086
  H      -1.190069     -1.868123     -0.820015
  H      -1.585584     -0.285516     -0.114360
  H       0.009881     -0.564518     -0.836185
  H       1.493500     -2.724916      1.741021
  H       1.758132     -1.820463      0.228390
  H       0.738417     -3.272802      0.225012
  H      -1.442195     -3.255972      1.027102
  H      -0.679677     -3.048865      2.589225
  H      -1.375627     -0.980918      3.890921
  H      -2.096546     -2.464445      4.556243
  H      -3.083495     -0.997002      4.311569
  H      -4.307066     -0.799238      2.242466
  H      -2.785338     -0.020580      1.740380
  H      -3.557990     -1.221733      0.685618
  H      -6.608869     -1.895387      0.905008
  H      -8.248823     -2.362943      0.415544
  H      -7.999060     -1.364276      1.863718
  H      -6.733055     -3.252130      2.952255
  H      -6.981952     -4.260681      1.536872
  H      -9.883653     -2.186826      2.958426
  H     -10.308419     -3.431489      4.148833
  H      -8.806669     -2.497210      4.330782
  H     -10.604268     -4.939358      2.035289
  H      -9.221415     -5.172277      0.938383
  H     -10.036986     -3.590383      1.030094
  H      -8.304258     -6.141880      2.815229
  H      -9.411772     -5.604067      4.058010
  H      -6.818394     -6.967199      6.139922
  H      -7.780047     -7.650428      4.803666
  H      -8.564741     -6.626051      6.019530
  H      -8.403076     -4.279914      6.065221
  H      -6.683771     -4.523301      6.456807
  H      -7.146299     -3.376139      5.179719
  H      -0.311457     -3.437639     10.496715
  H       0.776227     -2.439719      9.508954
  H      -0.803400     -1.810069     10.002501
  H      -0.889185     -2.499007      7.609369
  H      -1.997615     -3.429952      8.605669
  H      -0.048411     -6.657623      8.400160
  H      -1.415873     -5.865181      9.218229
  H       0.248870     -5.499794      9.709540
  H       1.617180     -5.228234      7.056798
  H       1.738220     -4.047006      8.376848
  H       1.267147     -3.510489      6.745591
  H      -0.298002     -5.572559      5.919901
  H      -1.044464     -3.982601      5.884184
  H      -3.302305     -5.079712      8.217778
  H      -3.533295     -3.824227      6.960830
  H      -4.471276     -5.328916      6.900658
  H      -3.369648     -7.520317      6.362503
  H      -1.596900     -7.638234      6.201707
  H      -2.313990     -7.215082      7.761463
  N      -4.855059     -2.868232      5.072653
  H      -4.443384     -1.946062      4.957301
  H      -5.357902     -2.890972      5.958181
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.425832631071
  N      -3.474335     -3.298277      2.521608
  C      -3.763490     -3.887038      1.214292
  C      -3.210196     -5.307002      1.182608
  N      -3.748263     -6.038892      2.352394
  C      -5.021398     -6.709486      2.031174
  C      -5.836098     -6.882225      3.293805
  N      -5.979136     -5.604412      4.008263
  Mo     -4.278244     -4.477934      3.998345
  N      -2.777617     -5.442763      4.860540
  C      -1.894201     -6.140195      3.915856
  C      -2.745561     -6.948822      2.950344
  H      -1.194492     -6.819763      4.424857
  H      -1.276130     -5.415678      3.351732
  H      -3.279000     -7.727454      3.513094
  H      -2.142314     -7.436598      2.162505
  H      -6.810586     -7.298359      2.990906
  H      -5.369713     -7.654167      3.939079
  H      -5.571813     -6.053087      1.341548
  H      -4.841673     -7.675598      1.521249
  H      -3.323795     -3.311000      0.383384
  H      -4.849729     -3.909973      1.008357
  H      -2.117492     -5.262867      1.279465
  H      -3.454964     -5.847345      0.249412
  C       1.213216      0.611857      1.450911
  C       0.167999     -0.347529      2.025702
  C      -0.231956     -1.537286      1.124582
  C      -0.777222     -1.038403     -0.226432
  C       1.015128     -2.395277      0.831556
  C      -1.238611     -2.512205      1.811041
  C      -2.601074     -2.090523      2.467575
  C      -2.291074     -1.602449      3.890441
  C      -3.349079     -0.969064      1.721533
  C      -7.580800     -2.201655      1.296983
  C      -7.441071     -3.462742      2.149966
  C      -8.740989     -4.035376      2.753087
  C      -9.464512     -2.975578      3.605049
  C      -9.701620     -4.446594      1.619644
  C      -8.465088     -5.340888      3.555654
  C      -7.339028     -5.484601      4.626926
  C      -7.646876     -6.772912      5.432412
  C      -7.398981     -4.346231      5.639836
  C      -0.278502     -2.705320      9.658403
  C      -0.933163     -3.259834      8.391576
  C      -0.320150     -4.559154      7.808999
  C      -0.384553     -5.701971      8.831652
  C       1.161429     -4.304318      7.468712
  C      -1.001789     -4.912403      6.453672
  C      -2.405632     -5.577156      6.298652
  C      -3.484341     -4.907538      7.149057
  C      -2.400413     -7.076476      6.672216
  H       0.871744      1.073861      0.513548
  H       1.413345      1.425321      2.163251
  H       2.170447      0.110677      1.248957
  H       0.545081     -0.750903      2.981160
  H      -0.734405      0.233548      2.270282
  H      -1.180284     -1.879672     -0.811428
  H      -1.575996     -0.294997     -0.110984
  H       0.022412     -0.578471     -0.824752
  H       1.488742     -2.736455      1.765030
  H       1.762828     -1.836284      0.251471
  H       0.740489     -3.286702      0.246411
  H      -1.445530     -3.261601      1.034700
  H      -0.692217     -3.055644      2.601841
  H      -1.392532     -0.977251      3.894470
  H      -2.121122     -2.456413      4.560904
  H      -3.103625     -0.987839      4.299665
  H      -4.311602     -0.798335      2.225549
  H      -2.785647     -0.024655      1.728770
  H      -3.554303     -1.228497      0.674472
  H      -6.594159     -1.892298      0.920915
  H      -8.234477     -2.352460      0.425381
  H      -7.985078     -1.359959      1.877887
  H      -6.728992     -3.255728      2.963172
  H      -6.976441     -4.258416      1.543120
  H      -9.875169     -2.180775      2.965391
  H     -10.307217     -3.428866      4.149611
  H      -8.802748     -2.500499      4.339204
  H     -10.602240     -4.929046      2.030552
  H      -9.217868     -5.161058      0.935334
  H     -10.029767     -3.577554      1.031720
  H      -8.306155     -6.139948      2.811253
  H      -9.414979     -5.604301      4.053940
  H      -6.824628     -6.977942      6.134364
  H      -7.784119     -7.655968      4.793851
  H      -8.570853     -6.636504      6.012626
  H      -8.410023     -4.290181      6.067315
  H      -6.691704     -4.535804      6.461568
  H      -7.151016     -3.383278      5.187964
  H      -0.310091     -3.428113     10.486846
  H       0.772263     -2.425602      9.497775
  H      -0.809121     -1.802324      9.993808
  H      -0.896145     -2.490487      7.600816
  H      -1.998821     -3.427048      8.598354
  H      -0.035454     -6.645770      8.387601
  H      -1.404812     -5.859916      9.208780
  H       0.259272     -5.487373      9.697024
  H       1.620823     -5.208689      7.041693
  H       1.739591     -4.026851      8.361380
  H       1.262552     -3.492534      6.731120
  H      -0.295718     -5.560572      5.908575
  H      -1.049850     -3.974181      5.875402
  H      -3.295870     -5.086346      8.216040
  H      -3.536190     -3.829246      6.962504
  H      -4.467477     -5.337881      6.901457
  H      -3.354257     -7.524688      6.356950
  H      -1.580942     -7.631975      6.195209
  H      -2.299622     -7.213486      7.755478
  N      -4.858457     -2.872631      5.078641
  H      -4.441684     -1.951805      4.971544
  H      -5.362775     -2.900513      5.963035
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.425840550777
  N      -3.480782     -3.297458      2.519661
  C      -3.768546     -3.886338      1.211809
  C      -3.216059     -5.306492      1.179402
  N      -3.752176     -6.038621      2.349686
  C      -5.025966     -6.708985      2.030713
  C      -5.838620     -6.882071      3.294722
  N      -5.981720     -5.604266      4.009273
  Mo     -4.280497     -4.478105      3.997536
  N      -2.777732     -5.443485      4.856108
  C      -1.895305     -6.138582      3.908838
  C      -2.748221     -6.948195      2.945541
  H      -1.192864     -6.817011      4.415579
  H      -1.280269     -5.412598      3.343334
  H      -3.280036     -7.726975      3.509567
  H      -2.146229     -7.436042      2.156720
  H      -6.813311     -7.298574      2.992997
  H      -5.371222     -7.653733      3.939543
  H      -5.577514     -6.052233      1.342357
  H      -4.847277     -7.675032      1.520284
  H      -3.327214     -3.310453      0.381714
  H      -4.854562     -3.908412      1.004657
  H      -2.123162     -5.263335      1.274169
  H      -3.462488     -5.846127      0.246223
  C       1.218559      0.603339      1.465705
  C       0.167386     -0.352305      2.035800
  C      -0.228087     -1.544411      1.135664
  C      -0.763500     -1.048991     -0.220551
  C       1.019821     -2.404860      0.854006
  C      -1.241002     -2.515963      1.817876
  C      -2.606366     -2.090589      2.465450
  C      -2.305086     -1.597239      3.888111
  C      -3.349425     -0.970396      1.712374
  C      -7.581539     -2.202212      1.296257
  C      -7.442445     -3.462700      2.150259
  C      -8.742532     -4.033337      2.754884
  C      -9.463880     -2.971785      3.606520
  C      -9.704680     -4.444019      1.622640
  C      -8.467695     -5.338767      3.558110
  C      -7.341040     -5.483715      4.628747
  C      -7.649725     -6.771790      5.434685
  C      -7.399174     -4.345536      5.642000
  C      -0.285651     -2.701206      9.653704
  C      -0.938317     -3.256637      8.386248
  C      -0.318085     -4.550781      7.799790
  C      -0.373121     -5.696012      8.820269
  C       1.161145     -4.285869      7.456902
  C      -1.000550     -4.905729      6.445380
  C      -2.400842     -5.578473      6.292760
  C      -3.481348     -4.918500      7.148621
  C      -2.384727     -7.078676      6.662862
  H       0.885069      1.062717      0.524157
  H       1.414424      1.418946      2.176788
  H       2.176592      0.100126      1.272906
  H       0.536959     -0.753582      2.995084
  H      -0.735605      0.231292      2.271878
  H      -1.163685     -1.891704     -0.805478
  H      -1.562453     -0.304688     -0.112681
  H       0.040524     -0.591709     -0.814999
  H       1.485803     -2.744198      1.791991
  H       1.772532     -1.848047      0.278318
  H       0.748816     -3.297314      0.268762
  H      -1.445071     -3.265671      1.041020
  H      -0.701193     -3.059740      2.612889
  H      -1.404878     -0.974435      3.896337
  H      -2.142580     -2.448612      4.563602
  H      -3.119122     -0.977537      4.286637
  H      -4.314018     -0.797510      2.211613
  H      -2.784784     -0.026771      1.720274
  H      -3.549810     -1.231423      0.664802
  H      -6.594955     -1.894539      0.918754
  H      -8.236501     -2.353097      0.425620
  H      -7.983981     -1.359351      1.876755
  H      -6.729862     -3.255482      2.962967
  H      -6.978990     -4.259258      1.543708
  H      -9.873986     -2.177000      2.966479
  H     -10.306698     -3.423411      4.152283
  H      -8.800792     -2.496902      4.339570
  H     -10.605580     -4.924979      2.034657
  H      -9.222565     -5.159514      0.938247
  H     -10.032168     -3.574820      1.034544
  H      -8.310605     -6.138426      2.814012
  H      -9.417494     -5.600598      4.057429
  H      -6.827017     -6.977422      6.135939
  H      -7.788470     -7.654819      4.796468
  H      -8.573021     -6.634229      6.015710
  H      -8.410402     -4.287013      6.068584
  H      -6.693175     -4.537400      6.464322
  H      -7.148061     -3.383090      5.190622
  H      -0.312910     -3.425675     10.480816
  H       0.763498     -2.415630      9.492783
  H      -0.820821     -1.801633      9.991092
  H      -0.906822     -2.485195      7.597297
  H      -2.002663     -3.431134      8.593769
  H      -0.019107     -6.636810      8.373751
  H      -1.391539     -5.861127      9.199301
  H       0.271229     -5.479103      9.684697
  H       1.625646     -5.186806      7.028136
  H       1.739207     -4.005404      8.348688
  H       1.255446     -3.472793      6.719826
  H      -0.291941     -5.549108      5.897876
  H      -1.054950     -3.966918      5.868578
  H      -3.289459     -5.101316      8.214344
  H      -3.539481     -3.839688      6.967331
  H      -4.462688     -5.352885      6.900954
  H      -3.335281     -7.533150      6.346585
  H      -1.561293     -7.627477      6.184841
  H      -2.282939     -7.217268      7.745841
  N      -4.857383     -2.877487      5.087352
  H      -4.431607     -1.959406      4.993414
  H      -5.365243     -2.911990      5.969390
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.425853705155
  N      -3.491932     -3.296186      2.519434
  C      -3.778858     -3.884616      1.210618
  C      -3.228500     -5.305229      1.175685
  N      -3.760297     -6.038051      2.347063
  C      -5.035293     -6.708318      2.032924
  C      -5.843435     -6.881459      3.299879
  N      -5.987233     -5.603130      4.013560
  Mo     -4.284436     -4.478914      3.999403
  N      -2.778751     -5.447414      4.850466
  C      -1.897824     -6.136628      3.897400
  C      -2.753300     -6.947404      2.937536
  H      -1.189567     -6.812709      4.398926
  H      -1.289156     -5.406902      3.329979
  H      -3.281390     -7.727430      3.503304
  H      -2.153927     -7.434001      2.145917
  H      -6.818268     -7.299950      3.001484
  H      -5.372763     -7.651452      3.944252
  H      -5.589416     -6.051438      1.346806
  H      -4.858562     -7.674468      1.521994
  H      -3.335048     -3.308901      0.381803
  H      -4.864598     -3.904260      1.002252
  H      -2.135159     -5.264196      1.265837
  H      -3.478912     -5.843226      0.242605
  C       1.230198      0.584580      1.493237
  C       0.168554     -0.364110      2.055369
  C      -0.222331     -1.558107      1.155447
  C      -0.741604     -1.065350     -0.208051
  C       1.024996     -2.424410      0.890262
  C      -1.246554     -2.523260      1.829931
  C      -2.615750     -2.090706      2.463438
  C      -2.329053     -1.587265      3.885123
  C      -3.350569     -0.973351      1.697823
  C      -7.581692     -2.199170      1.296156
  C      -7.443922     -3.459958      2.149974
  C      -8.744882     -4.029736      2.753644
  C      -9.465760     -2.967355      3.604607
  C      -9.706444     -4.439679      1.620724
  C      -8.471998     -5.335370      3.557399
  C      -7.347447     -5.480716      4.630222
  C      -7.659070     -6.767667      5.437211
  C      -7.406967     -4.341484      5.642255
  C      -0.296870     -2.691906      9.643571
  C      -0.947000     -3.249991      8.375986
  C      -0.312769     -4.533830      7.781740
  C      -0.345858     -5.682744      8.799001
  C       1.160649     -4.247645      7.430930
  C      -0.998630     -4.893878      6.430441
  C      -2.391458     -5.583252      6.284203
  C      -3.475599     -4.942679      7.150350
  C      -2.353263     -7.084764      6.648695
  H       0.909950      1.040289      0.545298
  H       1.420336      1.403219      2.202405
  H       2.188753      0.077130      1.314819
  H       0.525655     -0.763820      3.019991
  H      -0.734301      0.224553      2.278926
  H      -1.141169     -1.908352     -0.793013
  H      -1.537633     -0.316447     -0.110959
  H       0.070499     -0.615072     -0.796802
  H       1.477448     -2.764490      1.834595
  H       1.787183     -1.871094      0.323749
  H       0.758183     -3.316236      0.302162
  H      -1.447582     -3.272611      1.051801
  H      -0.717996     -3.069005      2.630995
  H      -1.428933     -0.964578      3.900369
  H      -2.175040     -2.433827      4.568543
  H      -3.148987     -0.964163      4.265630
  H      -4.318802     -0.797010      2.188582
  H      -2.784169     -0.030833      1.707120
  H      -3.542147     -1.237174      0.649405
  H      -6.594901     -1.892784      0.918221
  H      -8.237305     -2.349319      0.425879
  H      -7.982697     -1.355700      1.876737
  H      -6.731966     -3.253155      2.963330
  H      -6.980627     -4.256485      1.543411
  H      -9.874627     -2.172215      2.964226
  H     -10.309332     -3.418113      4.149910
  H      -8.802605     -2.493010      4.337959
  H     -10.608121     -4.919800      2.031981
  H      -9.224486     -5.155558      0.936613
  H     -10.032635     -3.570104      1.032435
  H      -8.314444     -6.135274      2.813711
  H      -9.422700     -5.596338      4.055479
  H      -6.837451     -6.973170      6.139779
  H      -7.797903     -7.651361      4.799968
  H      -8.582989     -6.628293      6.016828
  H      -8.420118     -4.279123      6.063522
  H      -6.706147     -4.535520      6.468532
  H      -7.150151     -3.380148      5.191318
  H      -0.315097     -3.418899     10.468677
  H       0.748992     -2.395355      9.480942
  H      -0.840238     -1.798656      9.984689
  H      -0.927677     -2.474940      7.590196
  H      -2.008217     -3.439076      8.586302
  H       0.018218     -6.617445      8.347804
  H      -1.359489     -5.863090      9.183869
  H       0.300777     -5.459563      9.660160
  H       1.635406     -5.141305      6.998180
  H       1.739760     -3.960154      8.319786
  H       1.239152     -3.432343      6.694467
  H      -0.285682     -5.527960      5.877559
  H      -1.066756     -3.954621      5.855736
  H      -3.275929     -5.131252      8.213649
  H      -3.547979     -3.863395      6.977671
  H      -4.452670     -5.387119      6.903720
  H      -3.296174     -7.552760      6.329150
  H      -1.520738     -7.620133      6.171223
  H      -2.251545     -7.225220      7.731437
  N      -4.851938     -2.889842      5.112503
  H      -4.401950     -1.980538      5.051699
  H      -5.364129     -2.940747      5.991051
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.425868820030
  N      -3.501794     -3.294063      2.520050
  C      -3.789951     -3.881171      1.210255
  C      -3.242464     -5.302461      1.171631
  N      -3.768556     -6.035794      2.344784
  C      -5.045099     -6.706305      2.037281
  C      -5.847440     -6.878986      3.308092
  N      -5.992376     -5.599667      4.020164
  Mo     -4.287592     -4.478100      4.002179
  N      -2.778703     -5.450306      4.844649
  C      -1.899494     -6.132725      3.884973
  C      -2.757717     -6.944698      2.928847
  H      -1.184542     -6.806093      4.380381
  H      -1.298187     -5.398632      3.315527
  H      -3.281234     -7.726435      3.496503
  H      -2.161425     -7.429518      2.133817
  H      -6.822286     -7.300515      3.014233
  H      -5.372214     -7.646324      3.952216
  H      -5.602676     -6.049742      1.353714
  H      -4.870766     -7.672812      1.526154
  H      -3.344534     -3.305404      0.382432
  H      -4.875640     -3.897653      1.002169
  H      -2.148513     -5.264084      1.255437
  H      -3.498602     -5.838613      0.239037
  C       1.245951      0.561483      1.517904
  C       0.173831     -0.379574      2.072766
  C      -0.215917     -1.573799      1.172476
  C      -0.721459     -1.081678     -0.196376
  C       1.028667     -2.447791      0.920589
  C      -1.251740     -2.531314      1.839980
  C      -2.623149     -2.090456      2.461607
  C      -2.348904     -1.578081      3.882029
  C      -3.349878     -0.975017      1.685339
  C      -7.583360     -2.197076      1.292784
  C      -7.446415     -3.457038      2.147993
  C      -8.747930     -4.026067      2.751215
  C      -9.469688     -2.962201      3.599543
  C      -9.708101     -4.437888      1.617869
  C      -8.476094     -5.330588      3.557347
  C      -7.353816     -5.474554      4.632901
  C      -7.668634     -6.759136      5.442660
  C      -7.414758     -4.332888      5.642221
  C      -0.318808     -2.689337      9.642064
  C      -0.963444     -3.248221      8.372039
  C      -0.308416     -4.515341      7.764364
  C      -0.311130     -5.671433      8.774068
  C       1.156431     -4.197829      7.404594
  C      -0.997190     -4.879618      6.415899
  C      -2.380540     -5.588325      6.275334
  C      -3.469339     -4.971575      7.152957
  C      -2.316499     -7.091153      6.632243
  H       0.937823      1.014898      0.564845
  H       1.432643      1.382172      2.225648
  H       2.204001      0.049045      1.351557
  H       0.519292     -0.779408      3.041518
  H      -0.727642      0.214976      2.286062
  H      -1.120529     -1.924258     -0.782292
  H      -1.515249     -0.329399     -0.106885
  H       0.097097     -0.636225     -0.779775
  H       1.467827     -2.791326      1.869940
  H       1.800793     -1.898506      0.363673
  H       0.763732     -3.337306      0.328154
  H      -1.451967     -3.279577      1.060445
  H      -0.734369     -3.080241      2.646053
  H      -1.457053     -0.943864      3.901229
  H      -2.188264     -2.420501      4.569109
  H      -3.181378     -0.965599      4.251646
  H      -4.320175     -0.793797      2.170088
  H      -2.780429     -0.034344      1.694509
  H      -3.536058     -1.241431      0.636672
  H      -6.596568     -1.892394      0.913493
  H      -8.240037     -2.347690      0.423405
  H      -7.982693     -1.352280      1.872541
  H      -6.735176     -3.249361      2.961792
  H      -6.982933     -4.254037      1.542398
  H      -9.877704     -2.168021      2.957441
  H     -10.313928     -3.412020      4.144583
  H      -8.807315     -2.486717      4.332849
  H     -10.610117     -4.917630      2.028771
  H      -9.225297     -5.154530      0.935146
  H     -10.033816     -3.569124      1.028118
  H      -8.317410     -6.131614      2.815077
  H      -9.427669     -5.590659      4.054256
  H      -6.848080     -6.963681      6.146751
  H      -7.807783     -7.644337      4.807623
  H      -8.593115     -6.616929      6.020707
  H      -8.430161     -4.265187      6.056984
  H      -6.720303     -4.528811      6.473465
  H      -7.150762     -3.373445      5.190907
  H      -0.324754     -3.421970     10.462303
  H       0.722200     -2.376173      9.479283
  H      -0.874614     -1.806484      9.990204
  H      -0.961116     -2.466275      7.592873
  H      -2.020026     -3.459038      8.584513
  H       0.067911     -6.595945      8.314246
  H      -1.317862     -5.874748      9.165695
  H       0.337574     -5.441064      9.631804
  H       1.646282     -5.079825      6.964790
  H       1.735872     -3.901940      8.290451
  H       1.212868     -3.378241      6.670890
  H      -0.278961     -5.501587      5.855870
  H      -1.081620     -3.939132      5.845397
  H      -3.261175     -5.167091      8.213355
  H      -3.558678     -3.892044      6.990874
  H      -4.440695     -5.428298      6.906253
  H      -3.249969     -7.574913      6.308315
  H      -1.473310     -7.610164      6.155527
  H      -2.215182     -7.234346      7.714700
  N      -4.843971     -2.902811      5.142592
  H      -4.366839     -2.005486      5.119380
  H      -5.362607     -2.972161      6.015987
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.425890688460
  N      -3.506736     -3.292690      2.520607
  C      -3.797616     -3.878732      1.210441
  C      -3.252486     -5.300702      1.169092
  N      -3.773757     -6.033624      2.344297
  C      -5.051259     -6.705152      2.042694
  C      -5.849095     -6.876612      3.316539
  N      -5.995735     -5.595941      4.026253
  Mo     -4.289707     -4.476190      4.004234
  N      -2.778231     -5.449898      4.841411
  C      -1.899951     -6.127732      3.877528
  C      -2.759643     -6.941386      2.924283
  H      -1.179856     -6.798530      4.368770
  H      -1.304336     -5.390594      3.306187
  H      -3.279386     -7.724438      3.493607
  H      -2.165417     -7.424922      2.126957
  H      -6.823615     -7.301318      3.026305
  H      -5.370042     -7.640936      3.961306
  H      -5.611842     -6.049763      1.360499
  H      -4.878418     -7.672333      1.532271
  H      -3.352384     -3.302982      0.382583
  H      -4.883501     -3.892986      1.004164
  H      -2.158038     -5.264381      1.247372
  H      -3.513752     -5.835997      0.237423
  C       1.259313      0.543131      1.529928
  C       0.179207     -0.391702      2.079597
  C      -0.210840     -1.585827      1.179455
  C      -0.708096     -1.094550     -0.192610
  C       1.030823     -2.466200      0.936173
  C      -1.254596     -2.537084      1.843366
  C      -2.626077     -2.090367      2.460048
  C      -2.356728     -1.574521      3.879477
  C      -3.348775     -0.974605      1.680580
  C      -7.585706     -2.193669      1.290397
  C      -7.448953     -3.453504      2.145884
  C      -8.750581     -4.023516      2.747808
  C      -9.474730     -2.959695      3.594116
  C      -9.708530     -4.437467      1.613364
  C      -8.478505     -5.327074      3.555478
  C      -7.358855     -5.468564      4.634240
  C      -7.676584     -6.750740      5.446745
  C      -7.422408     -4.324312      5.640537
  C      -0.336424     -2.697155      9.653142
  C      -0.978938     -3.252467      8.380495
  C      -0.306005     -4.501413      7.754854
  C      -0.277675     -5.666714      8.753723
  C       1.149317     -4.153025      7.385270
  C      -0.998536     -4.866257      6.408642
  C      -2.374091     -5.590015      6.270567
  C      -3.468283     -4.992579      7.154771
  C      -2.290357     -7.093566      6.621551
  H       0.959672      0.995801      0.573823
  H       1.444751      1.364671      2.237049
  H       2.216413      0.026504      1.371223
  H       0.515415     -0.791691      3.051484
  H      -0.720906      0.207673      2.285183
  H      -1.102469     -1.937859     -0.780645
  H      -1.504033     -0.344059     -0.107181
  H       0.112997     -0.647428     -0.771085
  H       1.460944     -2.812319      1.888720
  H       1.810150     -1.920915      0.385318
  H       0.765830     -3.354012      0.341209
  H      -1.456162     -3.284151      1.063023
  H      -0.744280     -3.088848      2.651976
  H      -1.484372     -0.913638      3.895538
  H      -2.166036     -2.414575      4.561937
  H      -3.207107     -0.991550      4.254599
  H      -4.318137     -0.788647      2.165417
  H      -2.775978     -0.035930      1.687610
  H      -3.536812     -1.242134      0.632574
  H      -6.598965     -1.889640      0.910366
  H      -8.243058     -2.344239      0.421545
  H      -7.984189     -1.348514      1.870164
  H      -6.738606     -3.245198      2.960401
  H      -6.984596     -4.250167      1.540699
  H      -9.882520     -2.166336      2.950872
  H     -10.319386     -3.410009      4.138108
  H      -8.814003     -2.483058      4.328168
  H     -10.610411     -4.918233      2.023320
  H      -9.223802     -5.153784      0.931669
  H     -10.034672     -3.569501      1.022674
  H      -8.317153     -6.128696      2.814328
  H      -9.430898     -5.587778      4.050508
  H      -6.857422     -6.953954      6.152829
  H      -7.815351     -7.637512      4.813850
  H      -8.601997     -6.606040      6.022681
  H      -8.439912     -4.252725      6.049282
  H      -6.733508     -4.520787      6.476299
  H      -7.152833     -3.366548      5.188566
  H      -0.329031     -3.437656     10.466237
  H       0.699485     -2.367996      9.489218
  H      -0.902790     -1.825390     10.012089
  H      -0.994891     -2.461716      7.610422
  H      -2.030036     -3.484529      8.596820
  H       0.114284     -6.579823      8.281978
  H      -1.276380     -5.893075      9.153431
  H       0.374804     -5.431914      9.607400
  H       1.652816     -5.022580      6.936197
  H       1.730225     -3.850705      8.267965
  H       1.183237     -3.328375      6.655906
  H      -0.276567     -5.477144      5.841004
  H      -1.096338     -3.923660      5.843955
  H      -3.256009     -5.193880      8.213202
  H      -3.570637     -3.913088      7.001240
  H      -4.434171     -5.459228      6.905117
  H      -3.216433     -7.589419      6.294574
  H      -1.439284     -7.599901      6.145397
  H      -2.189136     -7.238611      7.703774
  N      -4.838788     -2.910659      5.163762
  H      -4.346171     -2.021178      5.161968
  H      -5.359951     -2.991843      6.034556
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.425936998335
  N      -3.522834     -3.287187      2.517512
  C      -3.815240     -3.876411      1.208268
  C      -3.271928     -5.298653      1.164701
  N      -3.783893     -6.030564      2.344079
  C      -5.062683     -6.704525      2.054047
  C      -5.851314     -6.871871      3.333807
  N      -5.999784     -5.587773      4.037366
  Mo     -4.291599     -4.471602      4.008211
  N      -2.775356     -5.448187      4.835490
  C      -1.899908     -6.117624      3.862657
  C      -2.762878     -6.935596      2.916246
  H      -1.169316     -6.782562      4.345783
  H      -1.315944     -5.375085      3.286557
  H      -3.274755     -7.720709      3.489907
  H      -2.173519     -7.416803      2.114021
  H      -6.825411     -7.303091      3.052253
  H      -5.364027     -7.629292      3.980381
  H      -5.629138     -6.052534      1.373451
  H      -4.892538     -7.673565      1.546131
  H      -3.369992     -3.301903      0.379574
  H      -4.901127     -3.889411      1.003643
  H      -2.176747     -5.264427      1.233483
  H      -3.541394     -5.833625      0.235171
  C       1.283433      0.505813      1.555492
  C       0.181952     -0.411298      2.092207
  C      -0.204003     -1.609558      1.196322
  C      -0.675815     -1.126388     -0.187444
  C       1.032620     -2.504189      0.980975
  C      -1.266712     -2.545013      1.852147
  C      -2.642329     -2.084410      2.447199
  C      -2.394853     -1.544427      3.860184
  C      -3.354466     -0.979324      1.643459
  C      -7.586206     -2.184284      1.288540
  C      -7.450655     -3.444423      2.143809
  C      -8.752647     -4.015299      2.743621
  C      -9.480481     -2.951448      3.586698
  C      -9.706979     -4.431979      1.607044
  C      -8.480601     -5.317681      3.553206
  C      -7.365557     -5.455306      4.637496
  C      -7.688880     -6.732766      5.455015
  C      -7.432053     -4.306253      5.638240
  C      -0.369281     -2.725120      9.684428
  C      -1.008157     -3.267942      8.404633
  C      -0.300631     -4.475992      7.738214
  C      -0.209091     -5.661316      8.709617
  C       1.133194     -4.064068      7.350390
  C      -1.001882     -4.837848      6.396264
  C      -2.359429     -5.594786      6.261691
  C      -3.463767     -5.040272      7.160828
  C      -2.233843     -7.099484      6.597310
  H       1.008666      0.950970      0.588510
  H       1.462783      1.333176      2.257410
  H       2.238238     -0.022244      1.422493
  H       0.491938     -0.805346      3.075093
  H      -0.715730      0.200036      2.272277
  H      -1.064066     -1.972124     -0.776001
  H      -1.469923     -0.372022     -0.119669
  H       0.156335     -0.686379     -0.755421
  H       1.442943     -2.847304      1.943292
  H       1.827063     -1.971646      0.439234
  H       0.768334     -3.393941      0.388586
  H      -1.466295     -3.295037      1.073901
  H      -0.774086     -3.096655      2.671738
  H      -1.552669     -0.845466      3.871756
  H      -2.168533     -2.368880      4.550908
  H      -3.273837     -0.997896      4.224087
  H      -4.329453     -0.786072      2.114172
  H      -2.780648     -0.041236      1.646990
  H      -3.530053     -1.258223      0.596390
  H      -6.599303     -1.881671      0.907772
  H      -8.244429     -2.333948      0.420238
  H      -7.983150     -1.338854      1.868892
  H      -6.740648     -3.236303      2.958849
  H      -6.986070     -4.240923      1.538797
  H      -9.888568     -2.159898      2.941414
  H     -10.325354     -3.402513      4.129738
  H      -8.822101     -2.472409      4.321272
  H     -10.609146     -4.913546      2.015397
  H      -9.219480     -5.148433      0.927494
  H     -10.032920     -3.565260      1.014449
  H      -8.314203     -6.119865      2.813582
  H      -9.434582     -5.579787      4.044407
  H      -6.872044     -6.934534      6.164151
  H      -7.828212     -7.622144      4.825913
  H      -8.615495     -6.582908      6.027697
  H      -8.452917     -4.227001      6.036790
  H      -6.753043     -4.504640      6.481642
  H      -7.151989     -3.351506      5.185638
  H      -0.333684     -3.484488     10.479136
  H       0.655328     -2.362518      9.519855
  H      -0.956558     -1.878646     10.069429
  H      -1.061451     -2.457758      7.656755
  H      -2.047235     -3.542849      8.627147
  H       0.206868     -6.548493      8.209549
  H      -1.190054     -5.934780      9.124008
  H       0.451278     -5.421154      9.555694
  H       1.662406     -4.905162      6.877309
  H       1.717612     -3.753843      8.227971
  H       1.121423     -3.226557      6.635186
  H      -0.272671     -5.421440      5.809138
  H      -1.130964     -3.889452      5.847941
  H      -3.241734     -5.255923      8.214350
  H      -3.593391     -3.961222      7.027865
  H      -4.418286     -5.526533      6.904812
  H      -3.143912     -7.619531      6.262994
  H      -1.366573     -7.577880      6.121906
  H      -2.132984     -7.249996      7.678807
  N      -4.822374     -2.927160      5.206798
  H      -4.294177     -2.059377      5.254575
  H      -5.349353     -3.034237      6.071309
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.425990880489
  N      -3.533505     -3.285819      2.508439
  C      -3.822697     -3.885825      1.203158
  C      -3.276704     -5.306989      1.165420
  N      -3.785720     -6.035468      2.348166
  C      -5.064702     -6.710962      2.064510
  C      -5.849225     -6.871030      3.347065
  N      -5.995514     -5.582962      4.043863
  Mo     -4.286349     -4.469900      4.009545
  N      -2.768647     -5.445698      4.836167
  C      -1.896280     -6.115272      3.860063
  C      -2.761439     -6.938029      2.919635
  H      -1.160455     -6.775814      4.340776
  H      -1.318099     -5.372714      3.278341
  H      -3.269616     -7.722153      3.497975
  H      -2.175559     -7.419945      2.115426
  H      -6.823633     -7.305281      3.071879
  H      -5.357980     -7.623027      3.996835
  H      -5.633245     -6.063202      1.381518
  H      -4.895954     -7.682660      1.561105
  H      -3.378448     -3.314915      0.371357
  H      -4.908249     -3.903373      0.998012
  H      -2.181428     -5.271328      1.232135
  H      -3.547747     -5.845525      0.238416
  C       1.288184      0.490817      1.559453
  C       0.169124     -0.411764      2.084222
  C      -0.207948     -1.616972      1.195153
  C      -0.661967     -1.145940     -0.198429
  C       1.027715     -2.518801      1.003356
  C      -1.280535     -2.542275      1.848558
  C      -2.662041     -2.076127      2.423871
  C      -2.436346     -1.505280      3.826470
  C      -3.371231     -0.990820      1.591746
  C      -7.573028     -2.169935      1.294815
  C      -7.441646     -3.432404      2.147179
  C      -8.744953     -4.002988      2.743342
  C      -9.475304     -2.940254      3.585664
  C      -9.696170     -4.418142      1.603296
  C      -8.474394     -5.306370      3.551348
  C      -7.362859     -5.443647      4.639515
  C      -7.693003     -6.716827      5.460243
  C      -7.427116     -4.291381      5.636699
  C      -0.389166     -2.773760      9.733930
  C      -1.027884     -3.296363      8.445766
  C      -0.298899     -4.468744      7.741001
  C      -0.161510     -5.672725      8.683744
  C       1.117366     -4.010043      7.341031
  C      -1.008513     -4.820094      6.401376
  C      -2.352821     -5.599268      6.263388
  C      -3.466625     -5.071419      7.166482
  C      -2.203819     -7.104109      6.589146
  H       1.035455      0.927683      0.582823
  H       1.461042      1.323991      2.256097
  H       2.240757     -0.046730      1.450127
  H       0.454083     -0.794954      3.078887
  H      -0.728328      0.207608      2.237530
  H      -1.040034     -1.996368     -0.786718
  H      -1.457476     -0.391546     -0.146409
  H       0.177076     -0.708211     -0.758047
  H       1.430745     -2.848506      1.973428
  H       1.828328     -1.999396      0.457887
  H       0.762202     -3.417422      0.425036
  H      -1.475051     -3.300732      1.076934
  H      -0.797580     -3.085718      2.679497
  H      -1.627810     -0.767446      3.824068
  H      -2.170786     -2.306072      4.531144
  H      -3.339714     -0.993024      4.182208
  H      -4.355848     -0.797718      2.042706
  H      -2.805092     -0.048017      1.591399
  H      -3.527363     -1.286479      0.546300
  H      -6.584681     -1.868377      0.917033
  H      -8.229576     -2.315912      0.424665
  H      -7.969892     -1.325854      1.877180
  H      -6.730925     -3.227901      2.962711
  H      -6.978461     -4.229039      1.541159
  H      -9.883666     -2.149292      2.939804
  H     -10.320414     -3.392327      4.127514
  H      -8.818547     -2.460519      4.321196
  H     -10.599743     -4.899317      2.009078
  H      -9.207035     -5.134798      0.925178
  H     -10.019951     -3.551177      1.009970
  H      -8.303608     -6.107372      2.811238
  H      -9.430076     -5.570358      4.038150
  H      -6.878289     -6.920997      6.171038
  H      -7.836324     -7.607145      4.833351
  H      -8.619628     -6.560664      6.031208
  H      -8.448985     -4.206055      6.031375
  H      -6.752703     -4.492516      6.483061
  H      -7.139883     -3.338645      5.184349
  H      -0.331878     -3.553389     10.507539
  H       0.626596     -2.386188      9.571756
  H      -0.989871     -1.949861     10.146193
  H      -1.109350     -2.467345      7.721404
  H      -2.057628     -3.602040      8.671453
  H       0.265205     -6.538122      8.155140
  H      -1.127885     -5.978726      9.109789
  H       0.508547     -5.436080      9.523077
  H       1.662239     -4.827332      6.844598
  H       1.706398     -3.700263      8.215668
  H       1.072277     -3.160168      6.641933
  H      -0.275842     -5.379200      5.795003
  H      -1.162538     -3.864665      5.872102
  H      -3.244795     -5.299720      8.217366
  H      -3.608897     -3.992320      7.048996
  H      -4.413826     -5.566521      6.899960
  H      -3.105149     -7.637166      6.251947
  H      -1.328047     -7.566600      6.114123
  H      -2.102721     -7.256853      7.670200
  N      -4.803939     -2.933832      5.224622
  H      -4.265090     -2.073236      5.285185
  H      -5.331014     -3.049013      6.088351
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.426036942352
  N      -3.530805     -3.293209      2.504403
  C      -3.812523     -3.896973      1.199642
  C      -3.264632     -5.317556      1.168139
  N      -3.782127     -6.045710      2.347769
  C      -5.061612     -6.716625      2.057190
  C      -5.851672     -6.875875      3.336916
  N      -5.992764     -5.588814      4.036658
  Mo     -4.281902     -4.478414      4.006035
  N      -2.768673     -5.455876      4.838301
  C      -1.897717     -6.132806      3.866311
  C      -2.763753     -6.952391      2.924007
  H      -1.167317     -6.796696      4.350819
  H      -1.313183     -5.394728      3.285075
  H      -3.278067     -7.733107      3.501474
  H      -2.177650     -7.437516      2.121865
  H      -6.827392     -7.304709      3.058280
  H      -5.365772     -7.632072      3.985992
  H      -5.625159     -6.066340      1.372349
  H      -4.893705     -7.687970      1.552846
  H      -3.364503     -3.328094      0.368592
  H      -4.897137     -3.916668      0.988264
  H      -2.169971     -5.280522      1.243623
  H      -3.528590     -5.857129      0.239682
  C       1.272090      0.510300      1.560226
  C       0.152981     -0.394219      2.081764
  C      -0.213897     -1.603991      1.195098
  C      -0.669646     -1.138368     -0.199702
  C       1.028390     -2.497508      1.004998
  C      -1.279002     -2.535740      1.851554
  C      -2.665876     -2.078173      2.421938
  C      -2.446632     -1.502905      3.823628
  C      -3.376522     -0.997682      1.584682
  C      -7.560006     -2.163444      1.308960
  C      -7.433198     -3.429408      2.156676
  C      -8.738713     -3.998110      2.749522
  C      -9.466447     -2.937168      3.596360
  C      -9.690665     -4.405724      1.607247
  C      -8.471556     -5.305285      3.551711
  C      -7.358695     -5.449219      4.637321
  C      -7.689664     -6.725402      5.452847
  C      -7.418195     -4.301513      5.639972
  C      -0.372908     -2.754813      9.711964
  C      -1.015094     -3.285671      8.428867
  C      -0.300809     -4.477257      7.742518
  C      -0.187910     -5.671647      8.700279
  C       1.124583     -4.045825      7.344042
  C      -1.009769     -4.834034      6.404107
  C      -2.358846     -5.605831      6.267741
  C      -3.470298     -5.060814      7.163620
  C      -2.223749     -7.109467      6.602249
  H       1.023789      0.942326      0.580283
  H       1.438490      1.346557      2.254664
  H       2.226378     -0.025713      1.458565
  H       0.433584     -0.770783      3.080302
  H      -0.748069      0.222134      2.226973
  H      -1.044770     -1.991075     -0.786512
  H      -1.465831     -0.384572     -0.150433
  H       0.169022     -0.700406     -0.759902
  H       1.440534     -2.815337      1.975253
  H       1.821484     -1.977680      0.449150
  H       0.764947     -3.403911      0.438000
  H      -1.465374     -3.301738      1.085447
  H      -0.790096     -3.068262      2.686172
  H      -1.630899     -0.772835      3.819955
  H      -2.191143     -2.300470      4.535589
  H      -3.345118     -0.976564      4.173669
  H      -4.367460     -0.812245      2.024846
  H      -2.817485     -0.050665      1.592142
  H      -3.518910     -1.293025      0.537265
  H      -6.570022     -1.861927      0.935661
  H      -8.213923     -2.304654      0.436013
  H      -7.957569     -1.321343      1.893769
  H      -6.721857     -3.230430      2.972967
  H      -6.971973     -4.225769      1.548419
  H      -9.873435     -2.143011      2.953552
  H     -10.312338     -3.389367      4.136896
  H      -8.808305     -2.461649      4.333399
  H     -10.596048     -4.885433      2.010804
  H      -9.203326     -5.121653      0.927078
  H     -10.011247     -3.535655      1.016754
  H      -8.302646     -6.103361      2.808141
  H      -9.427501     -5.569375      4.037867
  H      -6.874393     -6.935398      6.161288
  H      -7.836715     -7.612393      4.822082
  H      -8.614801     -6.569724      6.026359
  H      -8.437963     -4.219163      6.040947
  H      -6.738885     -4.506089      6.481545
  H      -7.134430     -3.346261      5.191304
  H      -0.324778     -3.526587     10.494094
  H       0.647226     -2.380158      9.547230
  H      -0.965311     -1.920112     10.114310
  H      -1.082891     -2.465413      7.693134
  H      -2.050342     -3.572630      8.655495
  H       0.223246     -6.550878      8.182423
  H      -1.161461     -5.952994      9.126702
  H       0.484232     -5.437654      9.538630
  H       1.658184     -4.877402      6.859244
  H       1.714762     -3.736372      8.218077
  H       1.096948     -3.203032      6.635515
  H      -0.279379     -5.401007      5.802494
  H      -1.159011     -3.881397      5.868128
  H      -3.253592     -5.283899      8.216779
  H      -3.601210     -3.981076      7.038535
  H      -4.422064     -5.548315      6.899165
  H      -3.133354     -7.634495      6.275075
  H      -1.356198     -7.583837      6.123844
  H      -2.116718     -7.256161      7.683521
  N      -4.804818     -2.933861      5.205213
  H      -4.268445     -2.071680      5.261098
  H      -5.325627     -3.044895      6.073337
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.426074562855
  N      -3.543422     -3.295474      2.501189
  C      -3.822815     -3.899880      1.195595
  C      -3.275078     -5.320057      1.163628
  N      -3.789786     -6.049167      2.343516
  C      -5.070864     -6.718381      2.056779
  C      -5.857960     -6.876488      3.339312
  N      -5.997488     -5.588601      4.038241
  Mo     -4.283797     -4.482384      4.004978
  N      -2.769656     -5.464980      4.830682
  C      -1.900596     -6.135864      3.853391
  C      -2.769714     -6.956447      2.914923
  H      -1.164358     -6.797464      4.332221
  H      -1.322697     -5.393769      3.270584
  H      -3.281681     -7.737375      3.494025
  H      -2.186278     -7.441309      2.110514
  H      -6.834560     -7.304773      3.063224
  H      -5.371139     -7.632558      3.987864
  H      -5.635445     -6.067500      1.373423
  H      -4.905572     -7.690093      1.552338
  H      -3.372369     -3.331725      0.365674
  H      -4.907181     -3.918488      0.981932
  H      -2.180344     -5.283325      1.237253
  H      -3.540209     -5.858680      0.234889
  C       1.289449      0.485332      1.595901
  C       0.154347     -0.406798      2.103893
  C      -0.209292     -1.617319      1.216596
  C      -0.651190     -1.151936     -0.182606
  C       1.031392     -2.515402      1.039482
  C      -1.284181     -2.544276      1.864685
  C      -2.675839     -2.082369      2.419914
  C      -2.471475     -1.498530      3.819883
  C      -3.376886     -1.003109      1.572221
  C      -7.555826     -2.160606      1.311353
  C      -7.431556     -3.426202      2.159916
  C      -8.738778     -3.991455      2.752505
  C      -9.463184     -2.928230      3.599264
  C      -9.691814     -4.396401      1.610401
  C      -8.475329     -5.299183      3.555008
  C      -7.362734     -5.446278      4.640426
  C      -7.696671     -6.721886      5.456454
  C      -7.419288     -4.298837      5.643506
  C      -0.394866     -2.746930      9.700302
  C      -1.031111     -3.281238      8.415631
  C      -0.298803     -4.456302      7.720507
  C      -0.159942     -5.652387      8.672859
  C       1.116536     -3.998173      7.315883
  C      -1.010910     -4.819390      6.385555
  C      -2.348853     -5.611544      6.256847
  C      -3.462232     -5.084117      7.161574
  C      -2.189258     -7.113081      6.588331
  H       1.061483      0.913717      0.609283
  H       1.451459      1.324226      2.288187
  H       2.240480     -0.059535      1.513355
  H       0.416845     -0.781865      3.107867
  H      -0.743187      0.218140      2.232594
  H      -1.023018     -2.004505     -0.771768
  H      -1.446640     -0.397151     -0.140501
  H       0.193187     -0.715838     -0.735765
  H       1.435280     -2.829804      2.014379
  H       1.830022     -2.000376      0.487163
  H       0.769767     -3.423726      0.474746
  H      -1.465552     -3.310647      1.097786
  H      -0.805727     -3.077181      2.705028
  H      -1.670197     -0.752596      3.813455
  H      -2.200675     -2.286765      4.536632
  H      -3.381300     -0.988280      4.163621
  H      -4.371302     -0.814373      2.002462
  H      -2.815219     -0.057782      1.583907
  H      -3.509579     -1.298469      0.523610
  H      -6.565282     -1.861081      0.938332
  H      -8.209690     -2.301566      0.438288
  H      -7.952137     -1.317192      1.895143
  H      -6.720855     -3.227870      2.976760
  H      -6.971256     -4.223740      1.552523
  H      -9.867914     -2.133102      2.956239
  H     -10.310263     -3.377653      4.140228
  H      -8.803290     -2.454404      4.335833
  H     -10.598801     -4.873113      2.013881
  H      -9.206664     -5.113986      0.930385
  H     -10.009452     -3.525315      1.019774
  H      -8.308784     -6.097551      2.811508
  H      -9.431829     -5.560650      4.041551
  H      -6.881112     -6.934329      6.163888
  H      -7.847504     -7.608525      4.826177
  H      -8.620523     -6.563264      6.031270
  H      -8.439530     -4.211821      6.042135
  H      -6.743291     -4.507692      6.486741
  H      -7.129414     -3.344537      5.196356
  H      -0.332435     -3.522174     10.477943
  H       0.618710     -2.354916      9.535266
  H      -1.000006     -1.924245     10.108388
  H      -1.115300     -2.458011      7.684857
  H      -2.060752     -3.587875      8.643029
  H       0.259394     -6.523716      8.148480
  H      -1.125873     -5.948808      9.106307
  H       0.515720     -5.411415      9.506425
  H       1.663301     -4.819594      6.828429
  H       1.704887     -3.677967      8.187296
  H       1.069845     -3.156092      6.607523
  H      -0.276184     -5.372567      5.776226
  H      -1.179818     -3.867470      5.854007
  H      -3.238184     -5.312372      8.212239
  H      -3.604108     -4.004847      7.045432
  H      -4.410258     -5.579308      6.898094
  H      -3.091642     -7.652150      6.263764
  H      -1.315932     -7.573993      6.107207
  H      -2.076451     -7.259097      7.669153
  N      -4.796994     -2.947705      5.222574
  H      -4.250041     -2.093944      5.300986
  H      -5.326688     -3.069597      6.083597
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.426106982655
  N      -3.559118     -3.298155      2.500252
  C      -3.833178     -3.902692      1.193062
  C      -3.285413     -5.322366      1.161339
  N      -3.800599     -6.052910      2.339871
  C      -5.083403     -6.718482      2.052979
  C      -5.869778     -6.876927      3.336295
  N      -6.006504     -5.589604      4.036868
  Mo     -4.288960     -4.488903      4.004967
  N      -2.775542     -5.478056      4.825220
  C      -1.908846     -6.145042      3.843332
  C      -2.781384     -6.963658      2.906722
  H      -1.169552     -6.806963      4.317141
  H      -1.334369     -5.400341      3.260456
  H      -3.293638     -7.744295      3.485867
  H      -2.200534     -7.448704      2.100462
  H      -6.847664     -7.302399      3.060555
  H      -5.384150     -7.635232      3.983153
  H      -5.646898     -6.065129      1.371189
  H      -4.920697     -7.689875      1.547219
  H      -3.378025     -3.334686      0.365636
  H      -4.916657     -3.919532      0.974450
  H      -2.190888     -5.285118      1.236870
  H      -3.548195     -5.860186      0.231368
  C       1.306905      0.456465      1.651533
  C       0.153025     -0.421992      2.140500
  C      -0.203281     -1.634348      1.251817
  C      -0.623684     -1.170903     -0.154653
  C       1.035948     -2.537896      1.096087
  C      -1.291778     -2.554904      1.886354
  C      -2.689670     -2.086848      2.420645
  C      -2.504830     -1.490878      3.817556
  C      -3.378589     -1.011105      1.557657
  C      -7.558370     -2.158337      1.307674
  C      -7.435149     -3.422859      2.157982
  C      -8.743646     -3.985280      2.751074
  C      -9.464621     -2.920215      3.598320
  C      -9.698233     -4.387645      1.609654
  C      -8.483431     -5.293828      3.553616
  C      -7.371735     -5.444899      4.639242
  C      -7.708828     -6.720893      5.453812
  C      -7.426415     -4.298869      5.643972
  C      -0.388640     -2.730592      9.678206
  C      -1.030714     -3.267228      8.397439
  C      -0.290335     -4.429515      7.689413
  C      -0.122399     -5.626352      8.636482
  C       1.113193     -3.949868      7.269280
  C      -1.014569     -4.797775      6.362149
  C      -2.338993     -5.615148      6.247329
  C      -3.452940     -5.107157      7.163212
  C      -2.148116     -7.112391      6.578491
  H       1.105609      0.879262      0.656594
  H       1.460944      1.299305      2.340834
  H       2.254408     -0.097592      1.594765
  H       0.391681     -0.794536      3.151355
  H      -0.740883      0.212096      2.247113
  H      -0.989811     -2.024083     -0.746613
  H      -1.418559     -0.415185     -0.124577
  H       0.229222     -0.737797     -0.696997
  H       1.424569     -2.848628      2.078418
  H       1.844102     -2.028353      0.552701
  H       0.779676     -3.448166      0.532020
  H      -1.465950     -3.321552      1.117914
  H      -0.828403     -3.088732      2.734534
  H      -1.718477     -0.729209      3.809928
  H      -2.221299     -2.268737      4.540683
  H      -3.428154     -0.999244      4.151253
  H      -4.377293     -0.817279      1.974986
  H      -2.813847     -0.067734      1.572014
  H      -3.499171     -1.309471      0.508477
  H      -6.567772     -1.859901      0.934086
  H      -8.212467     -2.300467      0.434961
  H      -7.954023     -1.313420      1.889757
  H      -6.725089     -3.224290      2.975206
  H      -6.975321     -4.221428      1.551808
  H      -9.866869     -2.123542      2.955646
  H     -10.313050     -3.367178      4.139195
  H      -8.803136     -2.448685      4.334962
  H     -10.606317     -4.862084      2.013277
  H      -9.215217     -5.106162      0.929071
  H     -10.013666     -3.515335      1.019622
  H      -8.318905     -6.092084      2.809729
  H      -9.440542     -5.553229      4.040140
  H      -6.893712     -6.936152      6.160939
  H      -7.862135     -7.606593      4.822827
  H      -8.632181     -6.560600      6.029030
  H      -8.447649     -4.207417      6.038929
  H      -6.755176     -4.512896      6.489763
  H      -7.130000     -3.345047      5.199714
  H      -0.309139     -3.508261     10.451839
  H       0.618593     -2.326091      9.504416
  H      -0.999646     -1.916923     10.095484
  H      -1.132724     -2.441901      7.671258
  H      -2.053931     -3.588560      8.633072
  H       0.298808     -6.491735      8.104074
  H      -1.078282     -5.934040      9.084090
  H       0.563311     -5.378712      9.459852
  H       1.667446     -4.763283      6.776815
  H       1.705815     -3.619467      8.133998
  H       1.045493     -3.109735      6.560293
  H      -0.278082     -5.332829      5.738687
  H      -1.210036     -3.846559      5.838673
  H      -3.217475     -5.336509      8.211265
  H      -3.609400     -4.029546      7.053407
  H      -4.396185     -5.614121      6.905208
  H      -3.041599     -7.669829      6.260060
  H      -1.268750     -7.557018      6.093018
  H      -2.025888     -7.255458      7.658745
  N      -4.793334     -2.963982      5.240655
  H      -4.238454     -2.117149      5.337398
  H      -5.329365     -3.095118      6.096250
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.426131786782
  N      -3.567927     -3.305341      2.503399
  C      -3.835317     -3.907235      1.193339
  C      -3.290294     -5.327408      1.161322
  N      -3.811478     -6.059960      2.335739
  C      -5.097288     -6.717379      2.043411
  C      -5.885793     -6.877873      3.325251
  N      -6.016605     -5.593136      4.031443
  Mo     -4.292959     -4.501491      4.005734
  N      -2.784879     -5.502446      4.822729
  C      -1.920902     -6.168453      3.837375
  C      -2.797699     -6.979151      2.898511
  H      -1.183827     -6.835486      4.307056
  H      -1.343807     -5.423558      3.257217
  H      -3.314783     -7.758825      3.474652
  H      -2.219446     -7.464583      2.090668
  H      -6.865806     -7.296785      3.047096
  H      -5.404495     -7.641994      3.968490
  H      -5.656250     -6.057831      1.363959
  H      -4.938627     -7.687338      1.533723
  H      -3.372485     -3.338996      0.370246
  H      -4.917339     -3.919444      0.967485
  H      -2.196153     -5.291154      1.243024
  H      -3.548154     -5.863154      0.228728
  C       1.316870      0.434974      1.704473
  C       0.148645     -0.433562      2.176587
  C      -0.197397     -1.649756      1.288313
  C      -0.599691     -1.191502     -0.125215
  C       1.042454     -2.555531      1.153787
  C      -1.295262     -2.565681      1.912400
  C      -2.699062     -2.093898      2.427780
  C      -2.531871     -1.488952      3.822555
  C      -3.377270     -1.020846      1.552051
  C      -7.558783     -2.152011      1.307957
  C      -7.438412     -3.417071      2.157874
  C      -8.748881     -3.976666      2.749824
  C      -9.465896     -2.910994      3.599526
  C      -9.705058     -4.373780      1.608119
  C      -8.492779     -5.287615      3.550005
  C      -7.381360     -5.445187      4.634656
  C      -7.722191     -6.722047      5.446223
  C      -7.432133     -4.301446      5.642108
  C      -0.383911     -2.708324      9.646969
  C      -1.030746     -3.250919      8.371161
  C      -0.281861     -4.401705      7.652964
  C      -0.081737     -5.595327      8.598090
  C       1.107945     -3.900634      7.212894
  C      -1.020705     -4.779518      6.336370
  C      -2.330587     -5.622860      6.241229
  C      -3.442717     -5.126992      7.166509
  C      -2.109036     -7.112980      6.582687
  H       1.139903      0.849464      0.701367
  H       1.460413      1.283621      2.388905
  H       2.262382     -0.124414      1.673613
  H       0.366068     -0.801370      3.194032
  H      -0.743372      0.206450      2.261651
  H      -0.959801     -2.046894     -0.717751
  H      -1.395076     -0.436017     -0.106964
  H       0.259993     -0.761047     -0.658811
  H       1.416234     -2.862070      2.143246
  H       1.858961     -2.049347      0.619832
  H       0.793834     -3.468099      0.590017
  H      -1.461582     -3.335230      1.144822
  H      -0.843445     -3.096540      2.768671
  H      -1.758931     -0.713751      3.815315
  H      -2.236745     -2.259560      4.548770
  H      -3.467465     -1.016988      4.149275
  H      -4.380327     -0.823697      1.956956
  H      -2.810607     -0.078724      1.570268
  H      -3.485785     -1.321090      0.502107
  H      -6.567573     -1.854595      0.935068
  H      -8.212401     -2.293221      0.434757
  H      -7.953690     -1.306338      1.889462
  H      -6.729061     -3.220721      2.976266
  H      -6.979569     -4.216047      1.551738
  H      -9.864913     -2.111023      2.958921
  H     -10.316190     -3.356157      4.138943
  H      -8.802862     -2.443893      4.337642
  H     -10.614367     -4.846576      2.010822
  H      -9.224301     -5.091885      0.925491
  H     -10.018043     -3.498963      1.020501
  H      -8.331691     -6.084892      2.804320
  H      -9.450427     -5.544632      4.036768
  H      -6.907396     -6.941542      6.152408
  H      -7.878640     -7.605892      4.813392
  H      -8.644780     -6.560331      6.022344
  H      -8.453880     -4.205092      6.034551
  H      -6.765029     -4.521478      6.489649
  H      -7.129411     -3.348031      5.201043
  H      -0.285865     -3.486492     10.417963
  H       0.615997     -2.290091      9.463659
  H      -1.001894     -1.904004     10.071942
  H      -1.150430     -2.425802      7.647474
  H      -2.047493     -3.586764      8.614978
  H       0.342082     -6.455779      8.060090
  H      -1.026058     -5.914136      9.062140
  H       0.614562     -5.336325      9.408965
  H       1.669273     -4.706830      6.716521
  H       1.706074     -3.556817      8.068543
  H       1.016934     -3.064978      6.501183
  H      -0.284301     -5.296402      5.697510
  H      -1.246115     -3.831038      5.820404
  H      -3.193787     -5.348310      8.213301
  H      -3.613445     -4.052029      7.054294
  H      -4.381563     -5.647634      6.920253
  H      -2.993195     -7.690844      6.274489
  H      -1.223857     -7.544746      6.096515
  H      -1.977799     -7.245303      7.663224
  N      -4.789287     -2.983966      5.256037
  H      -4.228199     -2.143046      5.367599
  H      -5.329897     -3.121687      6.107757
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.426149259982
  N      -3.562758     -3.309507      2.506555
  C      -3.827743     -3.910810      1.195747
  C      -3.284805     -5.331607      1.165265
  N      -3.811770     -6.063560      2.337423
  C      -5.098941     -6.716331      2.039919
  C      -5.890622     -6.877308      3.319418
  N      -6.018463     -5.593891      4.028139
  Mo     -4.292131     -4.506438      4.007126
  N      -2.789600     -5.513878      4.827620
  C      -1.925395     -6.183177      3.844458
  C      -2.803068     -6.987766      2.901271
  H      -1.194683     -6.855513      4.316275
  H      -1.340805     -5.441500      3.267518
  H      -3.325327     -7.766172      3.474495
  H      -2.224744     -7.474157      2.094169
  H      -6.871449     -7.292563      3.038453
  H      -5.412913     -7.644474      3.961660
  H      -5.654049     -6.053376      1.360645
  H      -4.941776     -7.685578      1.528409
  H      -3.361648     -3.343306      0.373987
  H      -4.909128     -3.920903      0.966955
  H      -2.190900     -5.296306      1.251663
  H      -3.539312     -5.867293      0.231735
  C       1.310964      0.442737      1.702680
  C       0.146323     -0.429272      2.177260
  C      -0.197911     -1.646279      1.289560
  C      -0.603168     -1.189187     -0.123531
  C       1.043784     -2.549414      1.153638
  C      -1.292632     -2.564171      1.915704
  C      -2.697430     -2.095239      2.431179
  C      -2.530699     -1.489709      3.825927
  C      -3.378319     -1.023963      1.555390
  C      -7.555831     -2.149643      1.307627
  C      -7.437266     -3.415279      2.156971
  C      -8.748646     -3.973749      2.747933
  C      -9.464905     -2.907825      3.598004
  C      -9.704823     -4.369103      1.605587
  C      -8.494390     -5.285485      3.547465
  C      -7.382859     -5.445069      4.631598
  C      -7.724049     -6.722736      5.441343
  C      -7.433166     -4.302359      5.640198
  C      -0.375543     -2.703479      9.641537
  C      -1.026489     -3.246768      8.368171
  C      -0.281635     -4.400550      7.650128
  C      -0.077692     -5.591321      8.597855
  C       1.106441     -3.901410      7.202748
  C      -1.025792     -4.780716      6.337004
  C      -2.333231     -5.628425      6.246359
  C      -3.445859     -5.133239      7.171295
  C      -2.106791     -7.116776      6.593154
  H       1.131373      0.855595      0.699396
  H       1.452438      1.292688      2.385957
  H       2.258448     -0.113355      1.671319
  H       0.366782     -0.796262      3.194311
  H      -0.747383      0.208284      2.263821
  H      -0.963059     -2.045271     -0.715173
  H      -1.399729     -0.434863     -0.104061
  H       0.255090     -0.757709     -0.658519
  H       1.417865     -2.856978      2.142653
  H       1.859516     -2.040808      0.620687
  H       0.797044     -3.461393      0.588110
  H      -1.457076     -3.336144      1.150115
  H      -0.838445     -3.091374      2.772986
  H      -1.757878     -0.714475      3.819437
  H      -2.235202     -2.261264      4.550917
  H      -3.467043     -1.019737      4.152930
  H      -4.381879     -0.829168      1.960450
  H      -2.813955     -0.080435      1.573248
  H      -3.486269     -1.324892      0.505590
  H      -6.564052     -1.852611      0.935846
  H      -8.208566     -2.289937      0.433636
  H      -7.950838     -1.303997      1.889101
  H      -6.727972     -3.220459      2.975831
  H      -6.979029     -4.214346      1.550531
  H      -9.863281     -2.107165      2.957857
  H     -10.315590     -3.352738      4.137020
  H      -8.801696     -2.441609      4.336558
  H     -10.614734     -4.841303      2.007616
  H      -9.224575     -5.087160      0.922555
  H     -10.016770     -3.493549      1.018506
  H      -8.334983     -6.082885      2.801467
  H      -9.452274     -5.541049      4.034484
  H      -6.909347     -6.942890      6.147413
  H      -7.879876     -7.605736      4.807120
  H      -8.646925     -6.562087      6.017307
  H      -8.455172     -4.205542      6.031928
  H      -6.767040     -4.523469      6.488158
  H      -7.129655     -3.348833      5.200077
  H      -0.277014     -3.480520     10.413594
  H       0.624787     -2.287606      9.455026
  H      -0.990794     -1.897195     10.066740
  H      -1.145262     -2.422869      7.643009
  H      -2.043546     -3.579644      8.614438
  H       0.343469     -6.453569      8.060648
  H      -1.019887     -5.908188      9.067437
  H       0.622673     -5.329388      9.404237
  H       1.665435     -4.709329      6.706532
  H       1.708124     -3.555163      8.054966
  H       1.012871     -3.067845      6.488889
  H      -0.290613     -5.294534      5.694241
  H      -1.257111     -3.832787      5.822788
  H      -3.195661     -5.350959      8.218508
  H      -3.619344     -4.059044      7.056064
  H      -4.383530     -5.657063      6.927318
  H      -2.987711     -7.699397      6.284679
  H      -1.218388     -7.546777      6.111358
  H      -1.978266     -7.245069      7.674371
  N      -4.787602     -2.987145      5.256141
  H      -4.228034     -2.145042      5.366035
  H      -5.330791     -3.121592      6.106841
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.426164457592
  N      -3.556101     -3.317601      2.509765
  C      -3.818291     -3.917576      1.197672
  C      -3.279088     -5.339623      1.168661
  N      -3.813573     -6.070711      2.337807
  C      -5.103644     -6.715482      2.034345
  C      -5.898439     -6.876942      3.311263
  N      -6.020832     -5.595574      4.024329
  Mo     -4.289427     -4.515887      4.008246
  N      -2.794973     -5.534697      4.832158
  C      -1.931913     -6.209076      3.851059
  C      -2.812451     -7.003193      2.901845
  H      -1.211197     -6.890113      4.325283
  H      -1.335794     -5.472771      3.278854
  H      -3.342119     -7.779407      3.471261
  H      -2.235597     -7.491131      2.094771
  H      -6.880714     -7.286522      3.026837
  H      -5.425710     -7.648758      3.951532
  H      -5.653451     -6.046800      1.356418
  H      -4.950118     -7.683495      1.519351
  H      -3.347413     -3.351141      0.377995
  H      -4.898888     -3.924190      0.965310
  H      -2.185387     -5.306724      1.260318
  H      -3.530438     -5.874660      0.233930
  C       1.301836      0.452633      1.705064
  C       0.141865     -0.425029      2.180945
  C      -0.196762     -1.644049      1.294495
  C      -0.601262     -1.190645     -0.120034
  C       1.047880     -2.543771      1.161276
  C      -1.288848     -2.564057      1.921557
  C      -2.695930     -2.098868      2.434142
  C      -2.533865     -1.491070      3.828606
  C      -3.379749     -1.031838      1.556024
  C      -7.546797     -2.141250      1.314010
  C      -7.432890     -3.409157      2.160636
  C      -8.746214     -3.965563      2.748911
  C      -9.460764     -2.899847      3.600775
  C      -9.702391     -4.355796      1.604659
  C      -8.496145     -5.279739      3.545636
  C      -7.384303     -5.444297      4.628674
  C      -7.727751     -6.722851      5.435624
  C      -7.432710     -4.303362      5.639305
  C      -0.380222     -2.693749      9.629081
  C      -1.030906     -3.240588      8.357229
  C      -0.283417     -4.393486      7.640179
  C      -0.066334     -5.578388      8.591883
  C       1.098655     -3.887710      7.181877
  C      -1.033046     -4.782669      6.332907
  C      -2.334065     -5.640159      6.250854
  C      -3.448512     -5.149780      7.175991
  C      -2.095575     -7.125387      6.606210
  H       1.120964      0.860816      0.700199
  H       1.436601      1.305979      2.385516
  H       2.253216     -0.097073      1.677174
  H       0.363883     -0.789399      3.198532
  H      -0.755073      0.208295      2.266572
  H      -0.959378     -2.048280     -0.710421
  H      -1.398545     -0.436885     -0.103004
  H       0.257102     -0.759320     -0.654853
  H       1.419290     -2.852571      2.150865
  H       1.864299     -2.032167      0.632144
  H       0.805114     -3.455022      0.592882
  H      -1.449139     -3.339742      1.158783
  H      -0.833773     -3.086075      2.781542
  H      -1.760286     -0.716689      3.825727
  H      -2.241730     -2.263316      4.554122
  H      -3.472256     -1.021400      4.150664
  H      -4.385028     -0.841274      1.959278
  H      -2.819984     -0.085555      1.574310
  H      -3.484428     -1.334522      0.506455
  H      -6.553636     -1.846051      0.944308
  H      -8.198481     -2.277700      0.438640
  H      -7.940527     -1.296002      1.896915
  H      -6.723488     -3.218628      2.980494
  H      -6.976440     -4.208027      1.552572
  H      -9.857266     -2.096945      2.962295
  H     -10.312624     -3.344403      4.138247
  H      -8.797173     -2.436592      4.340915
  H     -10.613458     -4.827315      2.004893
  H      -9.223250     -5.072925      0.919896
  H     -10.012397     -3.478102      1.019747
  H      -8.340394     -6.076842      2.798451
  H      -9.454564     -5.532458      4.033030
  H      -6.913343     -6.945013      6.141364
  H      -7.883859     -7.604213      4.799192
  H      -8.650756     -6.562543      6.011450
  H      -8.454856     -4.205292      6.030393
  H      -6.767724     -4.526882      6.487493
  H      -7.127563     -3.349787      5.200547
  H      -0.279583     -3.469042     10.402585
  H       0.619198     -2.276172      9.441288
  H      -0.996595     -1.887790     10.053300
  H      -1.151677     -2.418476      7.630422
  H      -2.047032     -3.575668      8.604381
  H       0.358142     -6.439976      8.056120
  H      -1.003421     -5.899978      9.068335
  H       0.636876     -5.307118      9.392628
  H       1.659933     -4.694539      6.686493
  H       1.703044     -3.533079      8.028811
  H       0.995696     -3.058300      6.464450
  H      -0.298540     -5.291846      5.685675
  H      -1.275367     -3.837247      5.819170
  H      -3.194146     -5.359867      8.223672
  H      -3.631912     -4.077754      7.055203
  H      -4.382155     -5.682995      6.936669
  H      -2.967689     -7.718838      6.293657
  H      -1.198246     -7.549281      6.135694
  H      -1.975856     -7.246478      7.689161
  N      -4.780300     -2.997499      5.261208
  H      -4.214338     -2.160843      5.379023
  H      -5.322882     -3.134241      6.111935
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.426168964494
  N      -3.543194     -3.321112      2.512471
  C      -3.806195     -3.919025      1.199884
  C      -3.268159     -5.341541      1.171901
  N      -3.808339     -6.072102      2.338833
  C      -5.099560     -6.712679      2.030205
  C      -5.898291     -6.875101      3.304552
  N      -6.017822     -5.595433      4.020992
  Mo     -4.284881     -4.518295      4.007747
  N      -2.796362     -5.542319      4.837249
  C      -1.932472     -6.221593      3.860559
  C      -2.812779     -7.008891      2.905453
  H      -1.221053     -6.909232      4.339364
  H      -1.325953     -5.490051      3.292988
  H      -3.348223     -7.783739      3.471312
  H      -2.234843     -7.497760      2.099739
  H      -6.881234     -7.280411      3.016012
  H      -5.430263     -7.650644      3.943809
  H      -5.645452     -6.040674      1.352411
  H      -4.947028     -7.679654      1.512992
  H      -3.334858     -3.352480      0.380577
  H      -4.886961     -3.924812      0.967666
  H      -2.174737     -5.309218      1.267874
  H      -3.516656     -5.876537      0.236383
  C       1.292619      0.470823      1.678637
  C       0.144655     -0.416483      2.165919
  C      -0.197674     -1.634031      1.279222
  C      -0.616794     -1.178877     -0.130478
  C       1.049370     -2.528277      1.131460
  C      -1.280139     -2.559913      1.914246
  C      -2.685166     -2.100357      2.438035
  C      -2.512977     -1.500641      3.835397
  C      -3.377306     -1.031643      1.569119
  C      -7.546975     -2.142798      1.312497
  C      -7.431659     -3.409271      2.161079
  C      -8.744169     -3.964720      2.751877
  C      -9.456948     -2.898123      3.604194
  C      -9.702497     -4.354884      1.609293
  C      -8.494159     -5.278640      3.548989
  C      -7.379501     -5.444648      4.628994
  C      -7.720968     -6.724438      5.434813
  C      -7.425708     -4.304726      5.640877
  C      -0.390279     -2.696699      9.633824
  C      -1.035826     -3.243101      8.359261
  C      -0.289882     -4.401743      7.649787
  C      -0.082620     -5.584472      8.606063
  C       1.096296     -3.903338      7.195867
  C      -1.036145     -4.791518      6.340858
  C      -2.339581     -5.644243      6.257566
  C      -3.455362     -5.147299      7.177545
  C      -2.106413     -7.129340      6.618627
  H       1.095975      0.881410      0.677773
  H       1.429884      1.322625      2.360548
  H       2.247561     -0.071811      1.636681
  H       0.382362     -0.783186      3.179101
  H      -0.754996      0.210745      2.266205
  H      -0.977328     -2.036371     -0.719547
  H      -1.416056     -0.427411     -0.104943
  H       0.235322     -0.743757     -0.672148
  H       1.430213     -2.840657      2.116280
  H       1.859376     -2.010744      0.598253
  H       0.805229     -3.437464      0.560340
  H      -1.441974     -3.336549      1.152757
  H      -0.815722     -3.079871      2.770462
  H      -1.732023     -0.733700      3.834040
  H      -2.226035     -2.279852      4.555471
  H      -3.445011     -1.023306      4.164597
  H      -4.379939     -0.844523      1.980538
  H      -2.819840     -0.083973      1.585418
  H      -3.489550     -1.332665      0.519796
  H      -6.554337     -1.848067      0.941162
  H      -8.199517     -2.280806      0.438000
  H      -7.940382     -1.296780      1.894526
  H      -6.721116     -3.217538      2.979614
  H      -6.975910     -4.209021      1.553533
  H      -9.853964     -2.095371      2.965861
  H     -10.308290     -3.342006      4.143050
  H      -8.792159     -2.434838      4.343281
  H     -10.612888     -4.826203      2.011376
  H      -9.224837     -5.072254      0.923744
  H     -10.013591     -3.477344      1.024739
  H      -8.342328     -6.076848      2.802240
  H      -9.451643     -5.529060      4.039391
  H      -6.905303     -6.946519      6.139138
  H      -7.876687     -7.604972      4.797147
  H      -8.643437     -6.565890      6.011924
  H      -8.446563     -4.208617      6.035843
  H      -6.756877     -4.527266      6.486245
  H      -7.123983     -3.350556      5.201220
  H      -0.298564     -3.470523     10.409883
  H       0.612496     -2.284753      9.451436
  H      -1.004908     -1.886396     10.052309
  H      -1.146999     -2.422323      7.629414
  H      -2.055581     -3.571843      8.600428
  H       0.342574     -6.448772      8.075202
  H      -1.023471     -5.902141      9.077635
  H       0.616660     -5.312917      9.410134
  H       1.655858     -4.713786      6.704489
  H       1.698831     -3.549669      8.044599
  H       1.000259     -3.074785      6.476482
  H      -0.301782     -5.305234      5.697127
  H      -1.273218     -3.846172      5.824531
  H      -3.203515     -5.351146      8.227047
  H      -3.638097     -4.075888      7.049491
  H      -4.388982     -5.681183      6.939522
  H      -2.976432     -7.722377      6.299706
  H      -1.205099     -7.555633      6.157782
  H      -1.997209     -7.247615      7.703062
  N      -4.779010     -2.992397      5.250259
  H      -4.222647     -2.147513      5.353697
  H      -5.325256     -3.118705      6.100307
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.426176159917
  N      -3.546287     -3.323316      2.511834
  C      -3.808551     -3.922184      1.199197
  C      -3.270336     -5.344531      1.171445
  N      -3.810266     -6.074973      2.338447
  C      -5.102329     -6.714301      2.031032
  C      -5.900571     -6.875688      3.305946
  N      -6.018969     -5.595680      4.022134
  Mo     -4.284616     -4.520751      4.007874
  N      -2.796418     -5.547277      4.835930
  C      -1.933457     -6.225471      3.857917
  C      -2.814934     -7.012523      2.903769
  H      -1.221119     -6.913065      4.335524
  H      -1.328022     -5.493414      3.289868
  H      -3.350092     -7.787199      3.470112
  H      -2.238078     -7.501462      2.097283
  H      -6.883916     -7.280214      3.017708
  H      -5.433059     -7.651401      3.945410
  H      -5.648064     -6.041888      1.353501
  H      -4.951143     -7.681458      1.513800
  H      -3.336958     -3.355935      0.379948
  H      -4.889243     -3.928358      0.966584
  H      -2.176915     -5.312571      1.267108
  H      -3.519218     -5.879291      0.235840
  C       1.294317      0.465543      1.686834
  C       0.143202     -0.419615      2.170523
  C      -0.197440     -1.637713      1.283957
  C      -0.613083     -1.183446     -0.126997
  C       1.049618     -2.532530      1.139943
  C      -1.281942     -2.562770      1.916904
  C      -2.688057     -2.102469      2.436719
  C      -2.520095     -1.499649      3.832905
  C      -3.378281     -1.034890      1.564831
  C      -7.540846     -2.138892      1.315318
  C      -7.427843     -3.406064      2.163205
  C      -8.741586     -3.959906      2.752816
  C      -9.453178     -2.892691      3.605370
  C      -9.699812     -4.347711      1.609353
  C      -8.494357     -5.274706      3.549284
  C      -7.380570     -5.443205      4.629837
  C      -7.724666     -6.722940      5.434913
  C      -7.425581     -4.303894      5.642501
  C      -0.399235     -2.694015      9.631659
  C      -1.043283     -3.241054      8.356636
  C      -0.291500     -4.393676      7.643703
  C      -0.073541     -5.576134      8.597990
  C       1.089985     -3.885221      7.186656
  C      -1.038604     -4.787295      6.336450
  C      -2.336652     -5.648432      6.255297
  C      -3.454453     -5.161459      7.178276
  C      -2.092385     -7.132504      6.613418
  H       1.102128      0.875298      0.684727
  H       1.430081      1.317852      2.368397
  H       2.248624     -0.078476      1.649155
  H       0.376411     -0.785692      3.184999
  H      -0.755942      0.208932      2.266818
  H      -0.971418     -2.041455     -0.716657
  H      -1.412864     -0.432490     -0.103840
  H       0.240104     -0.747869     -0.666671
  H       1.428527     -2.843685      2.125918
  H       1.860762     -2.015887      0.607647
  H       0.806269     -3.442456      0.569653
  H      -1.442255     -3.339672      1.155348
  H      -0.820106     -3.082714      2.774521
  H      -1.744438     -0.727316      3.829986
  H      -2.227963     -2.274959      4.555070
  H      -3.455481     -1.027354      4.160053
  H      -4.381884     -0.847529      1.973599
  H      -2.820946     -0.087158      1.582109
  H      -3.487877     -1.336243      0.515366
  H      -6.547560     -1.845643      0.944638
  H      -8.193218     -2.275407      0.440465
  H      -7.933171     -1.292592      1.897668
  H      -6.717519     -3.215744      2.982230
  H      -6.972882     -4.206100      1.555459
  H      -9.848602     -2.089052      2.967168
  H     -10.305478     -3.335478      4.143598
  H      -8.788002     -2.430797      4.344985
  H     -10.611212     -4.817816      2.010576
  H      -9.222914     -5.065427      0.923624
  H     -10.009142     -3.469293      1.025189
  H      -8.343447     -6.072793      2.802301
  H      -9.452534     -5.523748      4.039058
  H      -6.909702     -6.946748      6.139520
  H      -7.881691     -7.602867      4.796762
  H      -8.647090     -6.562972      6.011688
  H      -8.446691     -4.205962      6.036274
  H      -6.758293     -4.528734      6.488497
  H      -7.121113     -3.349967      5.204060
  H      -0.304377     -3.468708     10.406466
  H       0.601915     -2.278004      9.449521
  H      -1.016701     -1.886635     10.051650
  H      -1.160304     -2.419135      7.628943
  H      -2.060718     -3.576305      8.598387
  H       0.354993     -6.437240      8.064633
  H      -1.010758     -5.900129      9.072446
  H       0.626783     -5.301354      9.400084
  H       1.654497     -4.691715      6.694429
  H       1.691759     -3.526697      8.033893
  H       0.986202     -3.057767      6.467118
  H      -0.302867     -5.296314      5.690468
  H      -1.282589     -3.843082      5.821233
  H      -3.200007     -5.367276      8.226770
  H      -3.644213     -4.090897      7.054199
  H      -4.384821     -5.700646      6.939344
  H      -2.956550     -7.732119      6.290861
  H      -1.186051     -7.550597      6.154943
  H      -1.985702     -7.251739      7.698034
  N      -4.774292     -2.999005      5.257755
  H      -4.212238     -2.159078      5.370509
  H      -5.324582     -3.128749      6.104585
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.426179500318
  N      -3.547402     -3.324555      2.510528
  C      -3.809648     -3.924180      1.198039
  C      -3.270607     -5.346195      1.170699
  N      -3.810578     -6.076377      2.337815
  C      -5.103218     -6.714635      2.030941
  C      -5.901579     -6.875407      3.305904
  N      -6.018701     -5.595457      4.022558
  Mo     -4.283340     -4.521898      4.007052
  N      -2.795277     -5.549570      4.834563
  C      -1.933339     -6.228231      3.856211
  C      -2.815748     -7.014746      2.902539
  H      -1.221308     -6.916378      4.333539
  H      -1.327712     -5.496469      3.287960
  H      -3.351162     -7.789046      3.469131
  H      -2.239619     -7.504038      2.095713
  H      -6.885356     -7.278545      3.017217
  H      -5.435295     -7.651967      3.945289
  H      -5.648627     -6.041839      1.353506
  H      -4.952954     -7.681848      1.513583
  H      -3.338743     -3.357905      0.378460
  H      -4.890421     -3.931324      0.965808
  H      -2.177286     -5.313978      1.266745
  H      -3.519141     -5.881106      0.235032
  C       1.293068      0.465765      1.686963
  C       0.141381     -0.419064      2.169761
  C      -0.197117     -1.638825      1.284500
  C      -0.610335     -1.187067     -0.127974
  C       1.050925     -2.532759      1.144102
  C      -1.282199     -2.563951      1.916633
  C      -2.689066     -2.103736      2.434592
  C      -2.522807     -1.499494      3.830006
  C      -3.379279     -1.037029      1.561590
  C      -7.538477     -2.136500      1.317605
  C      -7.425963     -3.403662      2.165630
  C      -8.740127     -3.957003      2.754903
  C      -9.450888     -2.889797      3.608139
  C      -9.698685     -4.343530      1.611310
  C      -8.493947     -5.272301      3.550736
  C      -7.380057     -5.442408      4.630866
  C      -7.725111     -6.722473      5.435254
  C      -7.424140     -4.303855      5.644460
  C      -0.407482     -2.694913      9.632915
  C      -1.048537     -3.241309      8.356132
  C      -0.293044     -4.390976      7.642454
  C      -0.072270     -5.574016      8.595497
  C       1.087228     -3.878114      7.186756
  C      -1.038626     -4.785714      6.334770
  C      -2.334676     -5.649931      6.253636
  C      -3.453858     -5.166763      7.177090
  C      -2.085727     -7.133479      6.610870
  H       1.102218      0.874492      0.684143
  H       1.427756      1.318694      2.367935
  H       2.247440     -0.078213      1.651109
  H       0.372827     -0.783713      3.185179
  H      -0.758132      0.209243      2.263771
  H      -0.965964     -2.046511     -0.717195
  H      -1.411200     -0.437301     -0.107774
  H       0.243325     -0.750884     -0.666491
  H       1.428808     -2.841621      2.131202
  H       1.862217     -2.016143      0.612070
  H       0.809307     -3.444032      0.575221
  H      -1.441205     -3.341131      1.155148
  H      -0.821393     -3.083794      2.774889
  H      -1.748962     -0.725293      3.826372
  H      -2.229301     -2.272997      4.553551
  H      -3.459136     -1.028323      4.156205
  H      -4.382907     -0.849396      1.970029
  H      -2.822143     -0.089192      1.578349
  H      -3.488725     -1.338952      0.512305
  H      -6.545062     -1.843844      0.946850
  H      -8.190993     -2.272855      0.442839
  H      -7.930363     -1.289937      1.899865
  H      -6.715858     -3.213339      2.984836
  H      -6.971014     -4.203858      1.558107
  H      -9.845217     -2.085258      2.970399
  H     -10.303831     -3.332086      4.145743
  H      -8.785460     -2.429198      4.348351
  H     -10.610204     -4.813562      2.012337
  H      -9.222196     -5.060928      0.924953
  H     -10.007747     -3.464530      1.027891
  H      -8.343821     -6.070224      2.803495
  H      -9.452200     -5.520758      4.040672
  H      -6.910355     -6.947380      6.139770
  H      -7.882965     -7.601904      4.796651
  H      -8.647354     -6.561936      6.012155
  H      -8.445030     -4.205857      6.038740
  H      -6.756545     -4.529772      6.489956
  H      -7.119482     -3.349654      5.206647
  H      -0.314641     -3.470056     10.407510
  H       0.594157     -2.278958      9.453335
  H      -1.025800     -1.887649     10.051893
  H      -1.166706     -2.418387      7.629708
  H      -2.065497     -3.579323      8.595979
  H       0.358764     -6.433348      8.061340
  H      -1.008848     -5.901186      9.069044
  H       0.626850     -5.298635      9.398468
  H       1.654659     -4.682608      6.694608
  H       1.687293     -3.518147      8.034590
  H       0.981359     -3.050639      6.467543
  H      -0.301769     -5.293630      5.689106
  H      -1.283924     -3.841943      5.819436
  H      -3.198246     -5.371316      8.225563
  H      -3.647727     -4.096990      7.052888
  H      -4.382185     -5.709613      6.938508
  H      -2.945459     -7.736560      6.282972
  H      -1.174904     -7.546794      6.156991
  H      -1.984564     -7.253499      7.695991
  N      -4.771042     -3.001643      5.259803
  H      -4.204901     -2.165006      5.376513
  H      -5.320699     -3.133014      6.106646
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.426180548071
  N      -3.545217     -3.326509      2.511306
  C      -3.807277     -3.925832      1.198569
  C      -3.268414     -5.347857      1.171421
  N      -3.810022     -6.078017      2.337806
  C      -5.103352     -6.714335      2.029816
  C      -5.902789     -6.874880      3.304141
  N      -6.018427     -5.595327      4.021786
  Mo     -4.281746     -4.523825      4.007042
  N      -2.795737     -5.554353      4.835292
  C      -1.934045     -6.233742      3.857373
  C      -2.816825     -7.018200      2.902408
  H      -1.223878     -6.923548      4.335093
  H      -1.326395     -5.502735      3.290261
  H      -3.353760     -7.792229      3.467925
  H      -2.240778     -7.507519      2.095551
  H      -6.887012     -7.276143      3.014316
  H      -5.438285     -7.652769      3.943232
  H      -5.647485     -6.040459      1.352428
  H      -4.954044     -7.681395      1.511900
  H      -3.336160     -3.359409      0.379213
  H      -4.888008     -3.932879      0.966101
  H      -2.175233     -5.315793      1.269053
  H      -3.515870     -5.882532      0.235319
  C       1.290232      0.468803      1.683379
  C       0.140599     -0.417680      2.167977
  C      -0.197243     -1.638365      1.283635
  C      -0.612258     -1.187966     -0.128745
  C       1.051832     -2.530808      1.142662
  C      -1.280665     -2.564353      1.917172
  C      -2.687756     -2.105074      2.435242
  C      -2.521579     -1.500500      3.830460
  C      -3.378919     -1.039005      1.562171
  C      -7.536689     -2.134466      1.318803
  C      -7.424569     -3.401434      2.167196
  C      -8.739081     -3.954424      2.756076
  C      -9.449297     -2.887282      3.609832
  C      -9.697832     -4.339974      1.612327
  C      -8.493672     -5.270127      3.551416
  C      -7.379378     -5.441534      4.630837
  C      -7.724979     -6.721658      5.434926
  C      -7.422017     -4.303259      5.644833
  C      -0.413887     -2.694329      9.632497
  C      -1.052730     -3.241044      8.354760
  C      -0.295074     -4.389734      7.641826
  C      -0.072152     -5.571928      8.595452
  C       1.084279     -3.874625      7.185938
  C      -1.040140     -4.786352      6.334460
  C      -2.334449     -5.653258      6.254262
  C      -3.454479     -5.172595      7.178045
  C      -2.081574     -7.136212      6.611721
  H       1.097124      0.877356      0.680916
  H       1.424886      1.321817      2.364241
  H       2.245270     -0.073874      1.645831
  H       0.374018     -0.781761      3.183167
  H      -0.759717      0.209261      2.263354
  H      -0.967374     -2.048242     -0.717053
  H      -1.413882     -0.438993     -0.108494
  H       0.240437     -0.751214     -0.668347
  H       1.430952     -2.838764      2.129573
  H       1.861960     -2.013230      0.609820
  H       0.810966     -3.442630      0.574349
  H      -1.438949     -3.342614      1.156602
  H      -0.818705     -3.082833      2.775627
  H      -1.748408     -0.725603      3.826399
  H      -2.227176     -2.273495      4.554187
  H      -3.458077     -1.029922      4.157177
  H      -4.382338     -0.851505      1.971147
  H      -2.822200     -0.090903      1.578068
  H      -3.488982     -1.341443      0.513087
  H      -6.543155     -1.842142      0.948105
  H      -8.189093     -2.270985      0.443983
  H      -7.928509     -1.287646      1.900733
  H      -6.714791     -3.210997      2.986660
  H      -6.969447     -4.201818      1.560085
  H      -9.842640     -2.081912      2.972525
  H     -10.302876     -3.329243      4.146693
  H      -8.783826     -2.427845      4.350737
  H     -10.609328     -4.810203      2.013169
  H      -9.221515     -5.056934      0.925389
  H     -10.006896     -3.460518      1.029607
  H      -8.344573     -6.068038      2.803969
  H      -9.451858     -5.517919      4.041815
  H      -6.910171     -6.947363      6.139128
  H      -7.883614     -7.600765      4.796079
  H      -8.646936     -6.560667      6.012161
  H      -8.442557     -4.204791      6.039904
  H      -6.753918     -4.529793      6.489756
  H      -7.117312     -3.349065      5.207003
  H      -0.323631     -3.469026     10.407845
  H       0.588616     -2.279691      9.454716
  H      -1.032148     -1.886033     10.049561
  H      -1.170905     -2.418095      7.628357
  H      -2.069701     -3.580076      8.593181
  H       0.360616     -6.430660      8.061765
  H      -1.008166     -5.900721      9.068981
  H       0.626281     -5.294966      9.398489
  H       1.653290     -4.678343      6.694346
  H       1.683640     -3.513041      8.033581
  H       0.976883     -3.047769      6.466232
  H      -0.302712     -5.293371      5.688672
  H      -1.287224     -3.843237      5.818848
  H      -3.197576     -5.375032      8.226609
  H      -3.651739     -4.103584      7.052706
  H      -4.381149     -5.718755      6.940624
  H      -2.936922     -7.742600      6.278528
  H      -1.166291     -7.545343      6.163043
  H      -1.986431     -7.256577      7.697359
  N      -4.768151     -3.003653      5.260724
  H      -4.200327     -2.168333      5.378852
  H      -5.320389     -3.133881      6.106059
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658561-nGfg/orca E -5661.426181451462
  N      -3.543357     -3.327640      2.511791
  C      -3.805187     -3.926993      1.198993
  C      -3.266473     -5.349057      1.172291
  N      -3.809297     -6.078986      2.338287
  C      -5.102913     -6.714284      2.029429
  C      -5.903166     -6.874555      3.303281
  N      -6.018170     -5.595146      4.021282
  Mo     -4.280801     -4.524620      4.007040
  N      -2.795978     -5.556296      4.836119
  C      -1.934313     -6.236750      3.858915
  C      -2.817188     -7.020195      2.903214
  H      -1.225364     -6.927383      4.337246
  H      -1.325313     -5.506490      3.292270
  H      -3.355239     -7.793902      3.468110
  H      -2.241028     -7.509779      2.096618
  H      -6.887599     -7.274820      3.012720
  H      -5.439732     -7.653120      3.942330
  H      -5.646256     -6.040009      1.351805
  H      -4.953996     -7.681390      1.511472
  H      -3.333918     -3.360632      0.379682
  H      -4.885855     -3.933928      0.966253
  H      -2.173397     -5.316976      1.271209
  H      -3.512953     -5.883823      0.235995
  C       1.287213      0.472523      1.678776
  C       0.139663     -0.415550      2.165351
  C      -0.197777     -1.636956      1.281788
  C      -0.614417     -1.187557     -0.130449
  C       1.052117     -2.528164      1.140079
  C      -1.279608     -2.563767      1.916737
  C      -2.686775     -2.105652      2.435718
  C      -2.519764     -1.501433      3.831004
  C      -3.379270     -1.039639      1.563574
  C      -7.535621     -2.133548      1.319150
  C      -7.423755     -3.400398      2.167764
  C      -8.738494     -3.953196      2.756360
  C      -9.448577     -2.886089      3.610271
  C      -9.697212     -4.338295      1.612468
  C      -8.493450     -5.269141      3.551448
  C      -7.379042     -5.441281      4.630592
  C      -7.724701     -6.721775      5.433987
  C      -7.421269     -4.303602      5.645273
  C      -0.415514     -2.694494      9.632893
  C      -1.053445     -3.240994      8.354600
  C      -0.295995     -4.390545      7.642840
  C      -0.074285     -5.572335      8.597252
  C       1.083926     -3.876484      7.187473
  C      -1.040518     -4.787521      6.335303
  C      -2.334868     -5.654474      6.255173
  C      -3.455116     -5.173571      7.178523
  C      -2.081527     -7.137327      6.613188
  H       1.091574      0.881252      0.676884
  H       1.422277      1.325401      2.359720
  H       2.242799     -0.069044      1.639016
  H       0.375175     -0.779168      3.180232
  H      -0.761382      0.210121      2.262125
  H      -0.969369     -2.048439     -0.717969
  H      -1.416562     -0.439142     -0.109989
  H       0.237508     -0.750495     -0.671008
  H       1.432462     -2.835253      2.126788
  H       1.861178     -2.009913      0.606268
  H       0.811740     -3.440496      0.572395
  H      -1.437502     -3.342817      1.156893
  H      -0.816188     -3.081117      2.775096
  H      -1.746774     -0.726347      3.826493
  H      -2.224388     -2.274531      4.554253
  H      -3.456000     -1.031244      4.158999
  H      -4.382250     -0.852466      1.973790
  H      -2.822860     -0.091350      1.578818
  H      -3.490535     -1.342005      0.514592
  H      -6.542030     -1.841380      0.948475
  H      -8.187973     -2.270156      0.444306
  H      -7.927385     -1.286560      1.900873
  H      -6.714191     -3.209928      2.987402
  H      -6.968510     -4.200890      1.560910
  H      -9.841220     -2.080215      2.973165
  H     -10.302641     -3.327887      4.146501
  H      -8.783267     -2.427326      4.351727
  H     -10.608662     -4.808774      2.013109
  H      -9.220828     -5.054908      0.925216
  H     -10.006336     -3.458585      1.030155
  H      -8.344688     -6.066952      2.803813
  H      -9.451633     -5.516761      4.041924
  H      -6.909902     -6.948046      6.138011
  H      -7.883520     -7.600510      4.794663
  H      -8.646596     -6.560969      6.011384
  H      -8.441708     -4.205226      6.040656
  H      -6.753041     -4.530708      6.489916
  H      -7.116724     -3.349165      5.207909
  H      -0.328705     -3.468592     10.409233
  H       0.588400     -2.282730      9.456405
  H      -1.032391     -1.884119     10.047949
  H      -1.170200     -2.418191      7.627805
  H      -2.070985     -3.579004      8.592046
  H       0.358849     -6.431433      8.064462
  H      -1.010862     -5.900698      9.069982
  H       0.623387     -5.295209      9.400895
  H       1.652684     -4.680710      6.696422
  H       1.683125     -3.515048      8.035288
  H       0.977392     -3.049775      6.467458
  H      -0.302923     -5.295010      5.690057
  H      -1.287181     -3.844613      5.819145
  H      -3.197886     -5.374130      8.227352
  H      -3.653315     -4.104909      7.051557
  H      -4.381291     -5.720988      6.942099
  H      -2.934889     -7.744661      6.276675
  H      -1.164057     -7.544964      6.167605
  H      -1.990234     -7.258077      7.699122
  N      -4.767258     -3.003867      5.260130
  H      -4.198090     -2.169491      5.378540
  H      -5.319626     -3.133235      6.105511
