111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5715.895574137491
  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
  N      -5.828665     -1.687178      4.825631
  H      -6.217250     -1.037106      4.142274
  H      -6.001093     -1.496637      5.812815
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5715.939660688325
  N      -3.649160     -3.217046      2.110850
  C      -3.751507     -4.118020      0.993442
  C      -3.005255     -5.432104      1.301143
  N      -3.577008     -5.997379      2.525166
  C      -4.822818     -6.683695      2.231934
  C      -5.667646     -6.670602      3.477547
  N      -5.771424     -5.324924      4.012034
  Mo     -3.995871     -4.298281      3.873349
  N      -2.707258     -5.351523      5.046669
  C      -1.821466     -6.129847      4.212114
  C      -2.647289     -6.911085      3.195560
  H      -1.217504     -6.852287      4.775003
  H      -1.102450     -5.483252      3.673378
  H      -3.228862     -7.655770      3.746457
  H      -2.006807     -7.435991      2.470197
  H      -6.643759     -7.096409      3.209082
  H      -5.222473     -7.349501      4.230356
  H      -5.356428     -6.135430      1.452650
  H      -4.638190     -7.708906      1.873691
  H      -3.381092     -3.712597      0.043520
  H      -4.813225     -4.345276      0.836485
  H      -1.951645     -5.199379      1.487027
  H      -3.064800     -6.148322      0.464489
  C       1.625255     -0.105973      1.616523
  C       0.412226     -1.009660      1.840289
  C      -0.550050     -1.141295      0.645812
  C      -1.122594      0.232840      0.268379
  C       0.217400     -1.672721     -0.579322
  C      -1.673409     -2.189919      0.894872
  C      -2.543803     -2.243849      2.179793
  C      -1.709223     -2.671912      3.407065
  C      -3.202128     -0.867968      2.415155
  C      -7.650641     -2.491634      1.020104
  C      -7.434877     -3.732537      1.884201
  C      -8.676292     -4.246887      2.634347
  C      -9.417465     -3.103903      3.343252
  C      -9.665411     -4.866013      1.628144
  C      -8.291110     -5.395574      3.603909
  C      -7.115334     -5.287810      4.635048
  C      -7.260339     -6.495410      5.602932
  C      -7.361215     -4.068546      5.492078
  C      -0.365803     -2.735544      9.981966
  C      -1.065069     -3.314392      8.750778
  C      -0.461095     -4.616781      8.182965
  C      -0.666742     -5.772017      9.167541
  C       1.052878     -4.430298      7.977261
  C      -1.030155     -4.929768      6.772473
  C      -2.471432     -5.454454      6.483212
  C      -3.550999     -4.615001      7.171799
  C      -2.670920     -6.922895      6.931650
  H       1.323097      0.909550      1.361628
  H       2.215466     -0.060470      2.533690
  H       2.269607     -0.488171      0.825261
  H       0.776838     -2.006905      2.108194
  H      -0.144323     -0.616530      2.694368
  H      -1.942850      0.124764     -0.443047
  H      -1.489036      0.773074      1.138929
  H      -0.353624      0.843014     -0.206549
  H       0.746368     -2.597120     -0.338003
  H       0.944949     -0.943549     -0.934470
  H      -0.474096     -1.879675     -1.398375
  H      -2.361405     -2.065678      0.051379
  H      -1.205751     -3.176026      0.788804
  H      -1.378783     -1.835161      4.025001
  H      -0.828391     -3.238033      3.102271
  H      -2.357094     -3.337570      4.011827
  H      -4.063669     -0.993134      3.068566
  H      -2.512268     -0.151440      2.860781
  H      -3.569084     -0.469783      1.469398
  H      -6.718469     -2.235476      0.512985
  H      -8.413697     -2.657345      0.257997
  H      -7.945523     -1.634458      1.624876
  H      -6.637097     -3.523582      2.605525
  H      -7.083302     -4.546750      1.239331
  H      -9.969183     -2.508583      2.614494
  H     -10.138873     -3.503490      4.057571
  H      -8.736926     -2.440252      3.871215
  H     -10.533553     -5.273637      2.150024
  H      -9.196787     -5.674690      1.063548
  H     -10.020910     -4.118294      0.918589
  H      -8.094289     -6.272571      2.978913
  H      -9.186379     -5.632959      4.188856
  H      -6.372542     -6.563754      6.234307
  H      -7.376856     -7.439218      5.069325
  H      -8.132227     -6.359842      6.243124
  H      -8.409822     -4.034707      5.787439
  H      -6.754302     -4.115053      6.395528
  H      -7.123365     -3.200302      4.923631
  H      -0.299672     -3.471263     10.783718
  H       0.638384     -2.382923      9.748212
  H      -0.938570     -1.884720     10.355572
  H      -1.053980     -2.553595      7.962076
  H      -2.105844     -3.500408      9.021188
  H      -0.373210     -6.719143      8.713965
  H      -1.706995     -5.842564      9.483858
  H      -0.054103     -5.624955     10.058068
  H       1.490069     -5.325876      7.531576
  H       1.559093     -4.252560      8.925377
  H       1.252165     -3.587478      7.312423
  H      -0.348382     -5.661815      6.326658
  H      -0.929493     -4.012212      6.178051
  H      -3.670423     -4.897866      8.216647
  H      -3.299759     -3.558102      7.115504
  H      -4.488079     -4.797414      6.640952
  H      -3.564376     -7.313032      6.438629
  H      -1.825579     -7.557001      6.662768
  H      -2.816630     -6.995728      8.006779
  N      -4.992028     -2.565193      4.530824
  N      -5.574576     -1.515701      4.910568
  H      -5.936485     -0.836014      4.236571
  H      -5.711988     -1.315782      5.904407
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5715.971330998533
  N      -3.634662     -3.249765      2.100375
  C      -3.730496     -4.141294      0.961664
  C      -2.959934     -5.436630      1.250296
  N      -3.531351     -6.015826      2.482901
  C      -4.783525     -6.711944      2.178398
  C      -5.620952     -6.714823      3.424275
  N      -5.740620     -5.360686      3.984373
  Mo     -3.969039     -4.324511      3.864367
  N      -2.689131     -5.377956      5.018014
  C      -1.775600     -6.147057      4.182065
  C      -2.585816     -6.933103      3.159529
  H      -1.168715     -6.862285      4.753871
  H      -1.056123     -5.490070      3.655704
  H      -3.166224     -7.687394      3.704169
  H      -1.939345     -7.449762      2.432011
  H      -6.590050     -7.148228      3.154677
  H      -5.168155     -7.398490      4.168886
  H      -5.322327     -6.160581      1.399528
  H      -4.587600     -7.732419      1.810235
  H      -3.369970     -3.714784      0.016257
  H      -4.792560     -4.383927      0.802110
  H      -1.905539     -5.192262      1.435914
  H      -3.011482     -6.151810      0.410386
  C       1.622949     -0.096216      1.571186
  C       0.414802     -1.009248      1.804738
  C      -0.559035     -1.148887      0.615317
  C      -1.145329      0.224837      0.241122
  C       0.200656     -1.679938     -0.617555
  C      -1.674066     -2.207349      0.875391
  C      -2.528198     -2.257546      2.169932
  C      -1.674785     -2.672185      3.394387
  C      -3.197334     -0.886999      2.412805
  C      -7.680285     -2.452169      1.024709
  C      -7.455895     -3.699945      1.882404
  C      -8.682817     -4.205334      2.671203
  C      -9.386684     -3.049631      3.407255
  C      -9.709352     -4.809914      1.691352
  C      -8.290452     -5.370508      3.628322
  C      -7.090045     -5.301798      4.642456
  C      -7.241392     -6.514333      5.608631
  C      -7.291006     -4.079485      5.522356
  C      -0.497719     -2.699005      9.998046
  C      -1.161288     -3.295525      8.751672
  C      -0.524317     -4.595273      8.203727
  C      -0.735635     -5.750345      9.194224
  C       0.992913     -4.387845      8.027121
  C      -1.056953     -4.924179      6.779942
  C      -2.486408     -5.469290      6.469752
  C      -3.596797     -4.631969      7.126318
  C      -2.675102     -6.939284      6.921519
  H       1.313657      0.923993      1.316190
  H       2.225358     -0.043897      2.486588
  H       2.268538     -0.474513      0.770534
  H       0.787868     -2.009535      2.073139
  H      -0.140728     -0.618931      2.668302
  H      -1.975358      0.111890     -0.468020
  H      -1.511772      0.768888      1.117595
  H      -0.380955      0.844018     -0.242420
  H       0.739981     -2.606824     -0.379308
  H       0.925224     -0.944214     -0.983305
  H      -0.500246     -1.893308     -1.435479
  H      -2.373170     -2.092079      0.034026
  H      -1.198478     -3.194944      0.766114
  H      -1.347804     -1.832936      4.016191
  H      -0.789807     -3.238366      3.084782
  H      -2.304866     -3.343865      4.014300
  H      -4.049022     -1.019766      3.082466
  H      -2.505013     -0.160130      2.851661
  H      -3.582691     -0.489044      1.467508
  H      -6.755638     -2.201975      0.488197
  H      -8.470245     -2.603622      0.278822
  H      -7.949909     -1.586510      1.641034
  H      -6.634061     -3.501848      2.580200
  H      -7.128434     -4.520852      1.224340
  H      -9.952558     -2.437893      2.694437
  H     -10.098247     -3.440767      4.145402
  H      -8.679341     -2.392555      3.922951
  H     -10.573506     -5.210197      2.238155
  H      -9.264872     -5.628107      1.108948
  H     -10.077846     -4.052054      0.989700
  H      -8.132644     -6.249065      2.988013
  H      -9.178056     -5.596173      4.237089
  H      -6.340184     -6.605681      6.228595
  H      -7.393532     -7.461150      5.079948
  H      -8.102068     -6.354728      6.266890
  H      -8.335994     -4.031510      5.844664
  H      -6.660178     -4.140337      6.417745
  H      -7.055589     -3.192759      4.961210
  H      -0.438159     -3.431647     10.812061
  H       0.512677     -2.331558      9.787013
  H      -1.091494     -1.849545     10.357868
  H      -1.145021     -2.536841      7.953412
  H      -2.211186     -3.495167      8.997884
  H      -0.416150     -6.703160      8.754434
  H      -1.787243     -5.837805      9.492029
  H      -0.142746     -5.587692     10.102159
  H       1.454981     -5.284810      7.594306
  H       1.479861     -4.194977      8.989147
  H       1.197595     -3.541629      7.357180
  H      -0.352247     -5.652303      6.351075
  H      -0.954132     -4.005412      6.179765
  H      -3.734178     -4.903892      8.176815
  H      -3.364499     -3.564244      7.063141
  H      -4.532586     -4.828834      6.585769
  H      -3.557996     -7.351365      6.414596
  H      -1.810899     -7.566742      6.673069
  H      -2.839626     -7.005192      7.999604
  N      -4.861489     -2.665126      4.606403
  N      -5.410229     -1.616846      5.049096
  H      -5.774896     -0.893154      4.414912
  H      -5.520268     -1.458435      6.058409
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5715.997436603032
  N      -3.638284     -3.273220      2.105700
  C      -3.731052     -4.157094      0.950589
  C      -2.946126     -5.441541      1.222141
  N      -3.517056     -6.029029      2.460640
  C      -4.778538     -6.727593      2.148111
  C      -5.612320     -6.736316      3.394533
  N      -5.727976     -5.377220      3.967566
  Mo     -3.964078     -4.339858      3.867857
  N      -2.693606     -5.389241      5.003070
  C      -1.762918     -6.157377      4.167835
  C      -2.563110     -6.949011      3.143242
  H      -1.155890     -6.865346      4.750182
  H      -1.042892     -5.495295      3.650129
  H      -3.145220     -7.706971      3.683472
  H      -1.914469     -7.462409      2.415089
  H      -6.585905     -7.164685      3.128675
  H      -5.161516     -7.424288      4.136181
  H      -5.315092     -6.170317      1.369763
  H      -4.580944     -7.745276      1.772667
  H      -3.379569     -3.714026      0.009723
  H      -4.793193     -4.405505      0.791046
  H      -1.891247     -5.193769      1.407737
  H      -2.994076     -6.155664      0.380506
  C       1.605923     -0.078668      1.542497
  C       0.405004     -0.999854      1.787422
  C      -0.578637     -1.147924      0.604467
  C      -1.176948      0.223392      0.233128
  C       0.174634     -1.677271     -0.634033
  C      -1.686086     -2.214819      0.873668
  C      -2.527959     -2.264351      2.174778
  C      -1.661037     -2.666328      3.395546
  C      -3.205092     -0.899684      2.425457
  C      -7.669345     -2.459584      0.994311
  C      -7.444011     -3.699222      1.865346
  C      -8.666866     -4.183913      2.677750
  C      -9.347095     -3.009123      3.410241
  C      -9.711962     -4.789703      1.718052
  C      -8.277950     -5.345650      3.643218
  C      -7.072065     -5.290859      4.647687
  C      -7.231060     -6.499688      5.615201
  C      -7.237839     -4.057324      5.530384
  C      -0.560657     -2.683103     10.002781
  C      -1.213119     -3.285646      8.752240
  C      -0.562025     -4.582878      8.209214
  C      -0.769956     -5.738640      9.202774
  C       0.955260     -4.363714      8.039559
  C      -1.083346     -4.918125      6.780757
  C      -2.506829     -5.474121      6.466326
  C      -3.628825     -4.642460      7.114610
  C      -2.688011     -6.944538      6.914817
  H       1.289801      0.942707      1.287233
  H       2.219331     -0.018408      2.453201
  H       2.250339     -0.452755      0.734811
  H       0.786121     -1.999990      2.055962
  H      -0.147581     -0.612455      2.657496
  H      -2.013740      0.105725     -0.471993
  H      -1.542525      0.769961      1.112230
  H      -0.418652      0.849186     -0.257465
  H       0.722736     -2.603461     -0.399033
  H       0.894384     -0.936915     -1.008446
  H      -0.532246     -1.896699     -1.449261
  H      -2.391949     -2.105911      0.034879
  H      -1.203947     -3.201197      0.760982
  H      -1.337088     -1.825028      4.018582
  H      -0.773452     -3.230620      3.082078
  H      -2.272345     -3.341673      4.030131
  H      -4.048812     -1.039127      3.106701
  H      -2.512344     -0.166600      2.859946
  H      -3.603579     -0.499745      1.483629
  H      -6.749768     -2.221385      0.439212
  H      -8.472752     -2.610111      0.258476
  H      -7.924047     -1.580257      1.603297
  H      -6.609389     -3.501136      2.549646
  H      -7.130635     -4.533605      1.212611
  H      -9.915474     -2.395387      2.696981
  H     -10.056627     -3.381334      4.164562
  H      -8.625214     -2.351441      3.912445
  H     -10.576799     -5.175485      2.279959
  H      -9.281930     -5.622026      1.139362
  H     -10.082762     -4.035220      1.009418
  H      -8.140935     -6.233123      3.005810
  H      -9.162289     -5.556178      4.265968
  H      -6.323878     -6.605911      6.228811
  H      -7.406844     -7.449556      5.093533
  H      -8.084276     -6.320090      6.282113
  H      -8.279724     -3.994697      5.867472
  H      -6.594469     -4.121003      6.420542
  H      -7.000950     -3.160038      4.971270
  H      -0.499332     -3.414703     10.821844
  H       0.451553     -2.307979      9.799254
  H      -1.161395     -1.834847     10.361947
  H      -1.199261     -2.527539      7.949696
  H      -2.265905     -3.492578      8.990875
  H      -0.439501     -6.694016      8.768981
  H      -1.824745     -5.836895      9.497918
  H      -0.182559     -5.568657     10.116157
  H       1.428263     -5.260151      7.610142
  H       1.437702     -4.163756      9.005651
  H       1.159748     -3.515199      7.367264
  H      -0.368862     -5.642830      6.355765
  H      -0.982263     -3.997822      6.179098
  H      -3.767172     -4.914470      8.167606
  H      -3.410599     -3.568985      7.051765
  H      -4.568934     -4.842631      6.578993
  H      -3.566390     -7.368616      6.404212
  H      -1.814754     -7.566592      6.671843
  H      -2.857827     -7.009687      7.994638
  N      -4.740323     -2.781112      4.670280
  N      -5.253693     -1.735123      5.172489
  H      -5.616606     -0.974823      4.581186
  H      -5.332761     -1.617846      6.190282
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5716.015404425621
  N      -3.645819     -3.294803      2.117163
  C      -3.728918     -4.175192      0.952674
  C      -2.933914     -5.450976      1.216507
  N      -3.508692     -6.040856      2.456150
  C      -4.773143     -6.741333      2.135797
  C      -5.611665     -6.747423      3.378752
  N      -5.725663     -5.383221      3.950251
  Mo     -3.972636     -4.345862      3.878601
  N      -2.711304     -5.387586      5.005965
  C      -1.765751     -6.154221      4.175843
  C      -2.552494     -6.956295      3.149553
  H      -1.160520     -6.852331      4.771914
  H      -1.045281     -5.487882      3.666268
  H      -3.136603     -7.716140      3.685630
  H      -1.898754     -7.467720      2.424793
  H      -6.588299     -7.170949      3.114913
  H      -5.168518     -7.433976      4.125654
  H      -5.302354     -6.183027      1.353202
  H      -4.572138     -7.758288      1.760440
  H      -3.381930     -3.718497      0.017160
  H      -4.789049     -4.428324      0.789340
  H      -1.880462     -5.199848      1.406647
  H      -2.974738     -6.167546      0.376511
  C       1.576174     -0.051840      1.519069
  C       0.385145     -0.981409      1.777640
  C      -0.604071     -1.146774      0.600783
  C      -1.216272      0.216898      0.223136
  C       0.147160     -1.679339     -0.637450
  C      -1.701972     -2.222216      0.881899
  C      -2.537049     -2.267938      2.185638
  C      -1.660324     -2.649984      3.406378
  C      -3.227182     -0.910572      2.432986
  C      -7.655539     -2.481033      0.936784
  C      -7.433245     -3.706554      1.827775
  C      -8.653308     -4.164824      2.660913
  C      -9.311006     -2.969932      3.381580
  C      -9.713811     -4.773484      1.720741
  C      -8.271959     -5.316873      3.640830
  C      -7.064737     -5.267414      4.639472
  C      -7.235042     -6.464306      5.616492
  C      -7.203803     -4.018508      5.509027
  C      -0.577612     -2.693373     10.018960
  C      -1.234132     -3.291816      8.769151
  C      -0.575741     -4.580128      8.211405
  C      -0.765116     -5.744420      9.199106
  C       0.937990     -4.346044      8.030461
  C      -1.105096     -4.909720      6.783738
  C      -2.525451     -5.475530      6.477689
  C      -3.647261     -4.659270      7.141358
  C      -2.693228     -6.949828      6.911169
  H       1.251807      0.966284      1.257492
  H       2.196704      0.022496      2.424743
  H       2.220582     -0.424513      0.709562
  H       0.775266     -1.977042      2.052525
  H      -0.166298     -0.593903      2.649076
  H      -2.055700      0.088152     -0.478177
  H      -1.584079      0.768407      1.099229
  H      -0.465677      0.847185     -0.275036
  H       0.704240     -2.600266     -0.399168
  H       0.860048     -0.936423     -1.022005
  H      -0.561518     -1.910587     -1.448928
  H      -2.410182     -2.125166      0.043437
  H      -1.211211     -3.205120      0.773062
  H      -1.343826     -1.802079      4.025077
  H      -0.768515     -3.210179      3.095146
  H      -2.252591     -3.326013      4.057358
  H      -4.064381     -1.054655      3.122223
  H      -2.539518     -0.167653      2.860654
  H      -3.636246     -0.515907      1.492829
  H      -6.740445     -2.259764      0.366258
  H      -8.468437     -2.634393      0.210841
  H      -7.896107     -1.586858      1.531164
  H      -6.588788     -3.506000      2.499723
  H      -7.132943     -4.556278      1.187475
  H      -9.877992     -2.357712      2.664892
  H     -10.019308     -3.319593      4.149047
  H      -8.576982     -2.312651      3.868924
  H     -10.579450     -5.140481      2.295359
  H      -9.298445     -5.620798      1.151787
  H     -10.083157     -4.026359      1.002429
  H      -8.153628     -6.215870      3.014812
  H      -9.154976     -5.507745      4.273199
  H      -6.327403     -6.579268      6.229004
  H      -7.428904     -7.417951      5.106699
  H      -8.083322     -6.263855      6.285141
  H      -8.243161     -3.941960      5.853508
  H      -6.554413     -4.075986      6.395581
  H      -6.965485     -3.118956      4.945789
  H      -0.503272     -3.429480     10.834031
  H       0.431232     -2.308532      9.812769
  H      -1.180710     -1.851627     10.391486
  H      -1.234108     -2.528667      7.970200
  H      -2.284508     -3.508845      9.012114
  H      -0.428944     -6.695657      8.758575
  H      -1.816711     -5.856824      9.503785
  H      -0.172189     -5.574903     10.109848
  H       1.416210     -5.235749      7.591090
  H       1.427923     -4.147162      8.993850
  H       1.131174     -3.490890      7.361864
  H      -0.387107     -5.625235      6.347685
  H      -1.014952     -3.983722      6.188503
  H      -3.767924     -4.942227      8.194564
  H      -3.444891     -3.581754      7.085929
  H      -4.596030     -4.860805      6.623596
  H      -3.571887     -7.379638      6.404627
  H      -1.815776     -7.562758      6.657203
  H      -2.854288     -7.025165      7.992420
  N      -4.640444     -2.890264      4.721668
  N      -5.119154     -1.846260      5.280266
  H      -5.474425     -1.055590      4.731366
  H      -5.170547     -1.772954      6.301059
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5716.025191660639
  N      -3.658389     -3.316129      2.142241
  C      -3.736380     -4.194356      0.972911
  C      -2.941258     -5.468460      1.231932
  N      -3.519431     -6.054493      2.472499
  C      -4.787064     -6.753473      2.156429
  C      -5.630715     -6.742063      3.397501
  N      -5.739037     -5.368775      3.946063
  Mo     -3.992733     -4.341137      3.906252
  N      -2.737127     -5.384245      5.026015
  C      -1.785194     -6.150343      4.197958
  C      -2.565044     -6.963112      3.175522
  H      -1.182797     -6.839306      4.806328
  H      -1.064337     -5.482769      3.692336
  H      -3.150628     -7.721866      3.711448
  H      -1.909987     -7.475629      2.452828
  H      -6.613057     -7.157323      3.139462
  H      -5.200686     -7.420245      4.158910
  H      -5.309029     -6.200087      1.366216
  H      -4.586813     -7.773919      1.790188
  H      -3.392654     -3.725928      0.042748
  H      -4.795468     -4.446027      0.806199
  H      -1.888138     -5.219132      1.424912
  H      -2.980823     -6.190568      0.396687
  C       1.527396     -0.010624      1.497340
  C       0.350321     -0.951850      1.771360
  C      -0.648866     -1.133542      0.605556
  C      -1.280610      0.220751      0.228698
  C       0.095930     -1.663327     -0.637228
  C      -1.732610     -2.220886      0.900165
  C      -2.557783     -2.268286      2.208560
  C      -1.662820     -2.629704      3.424461
  C      -3.266285     -0.921241      2.453163
  C      -7.606000     -2.556146      0.816485
  C      -7.401260     -3.745444      1.757787
  C      -8.630380     -4.158962      2.600661
  C      -9.275213     -2.931728      3.275638
  C      -9.693705     -4.786446      1.676920
  C      -8.270086     -5.281244      3.620751
  C      -7.074636     -5.214376      4.628408
  C      -7.264338     -6.382800      5.632578
  C      -7.193427     -3.935141      5.455390
  C      -0.540782     -2.737777     10.046349
  C      -1.216000     -3.321471      8.800890
  C      -0.559529     -4.596144      8.209821
  C      -0.718237     -5.776401      9.182931
  C       0.947580     -4.345884      8.000659
  C      -1.115270     -4.908420      6.788042
  C      -2.536833     -5.481018      6.502501
  C      -3.647846     -4.684013      7.198655
  C      -2.686581     -6.962030      6.912877
  H       1.190939      1.003151      1.234784
  H       2.157737      0.075672      2.394934
  H       2.168124     -0.377347      0.682423
  H       0.752619     -1.941899      2.047744
  H      -0.196569     -0.569460      2.647497
  H      -2.123785      0.080313     -0.465491
  H      -1.648986      0.771681      1.104658
  H      -0.542407      0.859271     -0.277023
  H       0.664358     -2.577601     -0.401382
  H       0.797847     -0.915737     -1.032187
  H      -0.617075     -1.904813     -1.441597
  H      -2.444494     -2.135526      0.064374
  H      -1.230789     -3.197717      0.791824
  H      -1.351804     -1.772512      4.033263
  H      -0.768447     -3.185336      3.112709
  H      -2.232569     -3.301771      4.098698
  H      -4.092315     -1.070885      3.155691
  H      -2.585772     -0.164623      2.867761
  H      -3.693190     -0.536797      1.517129
  H      -6.686698     -2.365641      0.242157
  H      -8.415846     -2.729665      0.091962
  H      -7.841987     -1.635665      1.370667
  H      -6.557883     -3.527486      2.426331
  H      -7.102674     -4.623183      1.155768
  H      -9.828335     -2.334862      2.535896
  H      -9.993548     -3.243977      4.049629
  H      -8.536516     -2.268200      3.746656
  H     -10.567521     -5.121972      2.257955
  H      -9.286802     -5.658527      1.140786
  H     -10.050269     -4.061170      0.930699
  H      -8.160740     -6.203591      3.027721
  H      -9.160580     -5.440978      4.251497
  H      -6.364075     -6.493894      6.256023
  H      -7.468259     -7.346486      5.146343
  H      -8.114762     -6.154845      6.289645
  H      -8.230783     -3.839268      5.801127
  H      -6.542164     -3.967935      6.340706
  H      -6.952770     -3.047356      4.869177
  H      -0.445617     -3.484380     10.849310
  H       0.461923     -2.343606      9.829099
  H      -1.140410     -1.905676     10.444747
  H      -1.238510     -2.547458      8.012888
  H      -2.260599     -3.548816      9.057779
  H      -0.381786     -6.718289      8.723460
  H      -1.761644     -5.905296      9.507821
  H      -0.109480     -5.614985     10.084414
  H       1.424641     -5.224546      7.539009
  H       1.456672     -4.155245      8.955529
  H       1.120246     -3.479950      7.340781
  H      -0.400235     -5.610734      6.327695
  H      -1.042570     -3.972936      6.206115
  H      -3.732931     -4.978615      8.252071
  H      -3.462050     -3.603550      7.149770
  H      -4.610766     -4.890745      6.712667
  H      -3.572580     -7.392151      6.420442
  H      -1.810446     -7.564581      6.632588
  H      -2.822789     -7.054947      7.996161
  N      -4.559055     -2.947289      4.810709
  N      -4.986604     -1.906877      5.434530
  H      -5.322795     -1.082872      4.933409
  H      -5.010071     -1.888981      6.455136
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5716.032545795600
  N      -3.659708     -3.345180      2.166050
  C      -3.735210     -4.220324      0.994131
  C      -2.946364     -5.497525      1.251959
  N      -3.527935     -6.078037      2.491859
  C      -4.798029     -6.773566      2.186202
  C      -5.646272     -6.736037      3.425669
  N      -5.748931     -5.352361      3.940069
  Mo     -4.006754     -4.339937      3.930887
  N      -2.755332     -5.390616      5.044971
  C      -1.800861     -6.156916      4.219172
  C      -2.577673     -6.978842      3.203162
  H      -1.201504     -6.838629      4.837049
  H      -1.079695     -5.489841      3.714899
  H      -3.163999     -7.735161      3.741145
  H      -1.922537     -7.493975      2.482391
  H      -6.633863     -7.144370      3.175263
  H      -5.229127     -7.400338      4.205566
  H      -5.314094     -6.229749      1.386417
  H      -4.600941     -7.800060      1.835240
  H      -3.391568     -3.742000      0.069713
  H      -4.793575     -4.467045      0.822355
  H      -1.893071     -5.252774      1.447806
  H      -2.987558     -6.225154      0.421928
  C       1.475946      0.038547      1.463113
  C       0.317153     -0.917809      1.755384
  C      -0.696886     -1.114810      0.605891
  C      -1.353229      0.229008      0.237359
  C       0.036566     -1.635463     -0.646840
  C      -1.761947     -2.217689      0.915102
  C      -2.574020     -2.275585      2.230625
  C      -1.655786     -2.618754      3.435884
  C      -3.306141     -0.943986      2.479678
  C      -7.556032     -2.628840      0.700715
  C      -7.370041     -3.779477      1.690689
  C      -8.606692     -4.148856      2.540873
  C      -9.236566     -2.893478      3.174568
  C      -9.675522     -4.790119      1.633624
  C      -8.267107     -5.242570      3.596502
  C      -7.080515     -5.158279      4.611309
  C      -7.291363     -6.294652      5.644279
  C      -7.174115     -3.850843      5.389970
  C      -0.518686     -2.783540     10.075693
  C      -1.204657     -3.355322      8.832212
  C      -0.546130     -4.615247      8.212882
  C      -0.676662     -5.810020      9.170660
  C       0.954069     -4.345840      7.982570
  C      -1.121410     -4.912998      6.795872
  C      -2.542325     -5.494793      6.524392
  C      -3.645490     -4.716399      7.245110
  C      -2.676053     -6.981312      6.916291
  H       1.122962      1.047091      1.205040
  H       2.119355      0.134941      2.349536
  H       2.108842     -0.318245      0.638647
  H       0.735256     -1.901515      2.027985
  H      -0.221052     -0.544736      2.639829
  H      -2.201893      0.076521     -0.446291
  H      -1.719638      0.774376      1.116593
  H      -0.631776      0.879064     -0.276394
  H       0.619017     -2.542031     -0.419509
  H       0.723304     -0.880410     -1.052193
  H      -0.683783     -1.885613     -1.440912
  H      -2.479948     -2.142538      0.084651
  H      -1.247099     -3.186405      0.802225
  H      -1.348741     -1.751107      4.031538
  H      -0.759919     -3.167648      3.118772
  H      -2.200808     -3.284430      4.135333
  H      -4.116810     -1.104754      3.198933
  H      -2.635249     -0.171976      2.879608
  H      -3.757025     -0.570998      1.551158
  H      -6.632057     -2.470674      0.125158
  H      -8.362308     -2.823052     -0.021434
  H      -7.786498     -1.684262      1.213518
  H      -6.528515     -3.543716      2.355837
  H      -7.073130     -4.683222      1.128829
  H      -9.775958     -2.309572      2.415631
  H      -9.963389     -3.172189      3.952299
  H      -8.492132     -2.227826      3.631222
  H     -10.555969     -5.094420      2.220409
  H      -9.279897     -5.684121      1.127630
  H     -10.019509     -4.084962      0.863763
  H      -8.169239     -6.186572      3.038225
  H      -9.164964     -5.370185      4.223788
  H      -6.399004     -6.400849      6.278332
  H      -7.505834     -7.266870      5.181446
  H      -8.143178     -6.039241      6.288731
  H      -8.207839     -3.729600      5.738201
  H      -6.519515     -3.861560      6.271319
  H      -6.927068     -2.982202      4.775209
  H      -0.406788     -3.539191     10.866873
  H       0.477918     -2.379325      9.852331
  H      -1.118114     -1.962134     10.494224
  H      -1.246379     -2.571660      8.055306
  H      -2.244036     -3.593895      9.097316
  H      -0.335941     -6.741163      8.694557
  H      -1.712420     -5.956767      9.509345
  H      -0.057433     -5.654289     10.065173
  H       1.433225     -5.212470      7.502524
  H       1.476983     -4.160735      8.930265
  H       1.106615     -3.470445      7.331634
  H      -0.406615     -5.600665      6.316198
  H      -1.065128     -3.969102      6.227189
  H      -3.696874     -5.016224      8.298674
  H      -3.475397     -3.634370      7.198589
  H      -4.619465     -4.934690      6.787814
  H      -3.568258     -7.411800      6.437586
  H      -1.802260     -7.575141      6.615287
  H      -2.789743     -7.087716      8.000513
  N      -4.492066     -2.963488      4.912101
  N      -4.862490     -1.933676      5.599617
  H      -5.170072     -1.076505      5.144097
  H      -4.866915     -1.974177      6.617500
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5716.037501680422
  N      -3.652637     -3.380855      2.192752
  C      -3.732874     -4.252736      1.019550
  C      -2.954524     -5.536256      1.279169
  N      -3.537252     -6.111614      2.519023
  C      -4.811016     -6.801045      2.227528
  C      -5.662144     -6.729034      3.464673
  N      -5.755934     -5.333510      3.940051
  Mo     -4.014622     -4.341888      3.953727
  N      -2.765428     -5.402848      5.063975
  C      -1.812787     -6.175064      4.240734
  C      -2.591403     -7.005200      3.236814
  H      -1.214131     -6.851013      4.864368
  H      -1.092601     -5.511425      3.731483
  H      -3.177139     -7.757133      3.781359
  H      -1.937905     -7.526216      2.518388
  H      -6.654791     -7.130280      3.222316
  H      -5.256474     -7.376638      4.263917
  H      -5.322432     -6.269510      1.416564
  H      -4.621995     -7.835913      1.896801
  H      -3.387458     -3.768933      0.099288
  H      -4.792250     -4.491794      0.844293
  H      -1.899770     -5.297848      1.475267
  H      -3.001247     -6.267661      0.453069
  C       1.417116      0.095252      1.427253
  C       0.280408     -0.881256      1.735069
  C      -0.752542     -1.087854      0.604978
  C      -1.439323      0.245946      0.258479
  C      -0.035381     -1.588172     -0.665219
  C      -1.794079     -2.210782      0.925725
  C      -2.586360     -2.289298      2.252132
  C      -1.639222     -2.616236      3.437746
  C      -3.344980     -0.977835      2.517198
  C      -7.501668     -2.700648      0.582154
  C      -7.334502     -3.806974      1.623158
  C      -8.580861     -4.133514      2.474604
  C      -9.200964     -2.851645      3.062600
  C      -9.651111     -4.790657      1.580297
  C      -8.264885     -5.196909      3.567379
  C      -7.088499     -5.097549      4.594008
  C      -7.329719     -6.197910      5.657170
  C      -7.156406     -3.765948      5.324513
  C      -0.491525     -2.829534     10.106160
  C      -1.186031     -3.389771      8.863246
  C      -0.527642     -4.638049      8.220686
  C      -0.636933     -5.844743      9.164786
  C       0.966932     -4.354018      7.973670
  C      -1.118874     -4.923391      6.807555
  C      -2.539522     -5.511911      6.546184
  C      -3.634627     -4.749120      7.289010
  C      -2.664125     -7.001727      6.928520
  H       1.043331      1.099518      1.183175
  H       2.076308      0.196325      2.301133
  H       2.039374     -0.244380      0.587876
  H       0.717765     -1.859836      1.994569
  H      -0.246041     -0.524575      2.632945
  H      -2.296157      0.083268     -0.412034
  H      -1.801293      0.777382      1.147758
  H      -0.739277      0.913917     -0.261489
  H       0.564266     -2.487386     -0.455826
  H       0.632204     -0.820394     -1.077813
  H      -0.766464     -1.842928     -1.447557
  H      -2.522366     -2.141534      0.104044
  H      -1.264819     -3.170139      0.800465
  H      -1.331777     -1.735930      4.014640
  H      -0.743266     -3.155893      3.106539
  H      -2.154922     -3.273327      4.164613
  H      -4.135190     -1.155971      3.257459
  H      -2.683975     -0.189469      2.900960
  H      -3.827243     -0.615947      1.600236
  H      -6.570669     -2.573568      0.010325
  H      -8.301125     -2.921530     -0.139355
  H      -7.731674     -1.733016      1.049615
  H      -6.498720     -3.546870      2.286819
  H      -7.034335     -4.736383      1.107343
  H      -9.724755     -2.283402      2.281525
  H      -9.939023     -3.098990      3.839793
  H      -8.453688     -2.182224      3.507791
  H     -10.539644     -5.064775      2.169246
  H      -9.263562     -5.705490      1.106830
  H      -9.980977     -4.107269      0.785518
  H      -8.176989     -6.161848      3.045316
  H      -9.172989     -5.291755      4.185829
  H      -6.448083     -6.300360      6.306062
  H      -7.554790     -7.177873      5.217005
  H      -8.185049     -5.913075      6.284460
  H      -8.188567     -3.610111      5.664823
  H      -6.507092     -3.762917      6.207618
  H      -6.886640     -2.922789      4.682917
  H      -0.368623     -3.593629     10.887172
  H       0.501379     -2.418967      9.879020
  H      -1.089921     -2.015951     10.540418
  H      -1.241210     -2.597298      8.096247
  H      -2.222077     -3.635676      9.133950
  H      -0.292967     -6.766999      8.674504
  H      -1.667083     -6.005328      9.513006
  H      -0.009921     -5.694317     10.054518
  H       1.447143     -5.211297      7.478787
  H       1.501027     -4.173441      8.915733
  H       1.103258     -3.471044      7.329916
  H      -0.404103     -5.599167      6.312685
  H      -1.075560     -3.972491      6.250104
  H      -3.653909     -5.052507      8.342497
  H      -3.474069     -3.666842      7.245432
  H      -4.618814     -4.977489      6.857728
  H      -3.564040     -7.430741      6.464169
  H      -1.795127     -7.593743      6.613371
  H      -2.758348     -7.113929      8.013991
  N      -4.429370     -2.969967      4.997735
  N      -4.743297     -1.955986      5.738000
  H      -5.014570     -1.068894      5.318264
  H      -4.738647     -2.046789      6.753094
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5716.041752304352
  N      -3.628061     -3.420146      2.217561
  C      -3.712860     -4.287773      1.042039
  C      -2.949989     -5.578711      1.306981
  N      -3.535819     -6.149915      2.546448
  C      -4.813162     -6.835601      2.268288
  C      -5.667856     -6.728206      3.502221
  N      -5.756983     -5.320177      3.937204
  Mo     -4.013224     -4.350148      3.970594
  N      -2.767326     -5.421353      5.081275
  C      -1.813370     -6.197763      4.262922
  C      -2.592360     -7.036298      3.270132
  H      -1.211902     -6.867572      4.889951
  H      -1.096631     -5.535358      3.747377
  H      -3.176243     -7.784887      3.821402
  H      -1.938516     -7.562673      2.555390
  H      -6.662848     -7.128228      3.267715
  H      -5.268095     -7.355555      4.320137
  H      -5.320370     -6.319909      1.444096
  H      -4.632250     -7.879434      1.961804
  H      -3.357569     -3.802859      0.126382
  H      -4.773325     -4.516590      0.858941
  H      -1.893486     -5.348067      1.504190
  H      -3.002368     -6.310989      0.482036
  C       1.371354      0.149694      1.365703
  C       0.258498     -0.845596      1.698092
  C      -0.801555     -1.061741      0.595536
  C      -1.519603      0.262320      0.276510
  C      -0.110609     -1.541869     -0.696871
  C      -1.817916     -2.204098      0.932792
  C      -2.584803     -2.306152      2.273024
  C      -1.610015     -2.623581      3.437046
  C      -3.365973     -1.013613      2.560086
  C      -7.468532     -2.732267      0.501410
  C      -7.308584     -3.805224      1.577340
  C      -8.561831     -4.109819      2.424554
  C      -9.174860     -2.814617      2.990662
  C      -9.632224     -4.772584      1.534089
  C      -8.262117     -5.157674      3.535404
  C      -7.094839     -5.049781      4.571914
  C      -7.362471     -6.123147      5.655407
  C      -7.145893     -3.701014      5.269277
  C      -0.484999     -2.865477     10.139985
  C      -1.181139     -3.418235      8.894921
  C      -0.518888     -4.656487      8.236911
  C      -0.610085     -5.871500      9.171689
  C       0.970969     -4.357337      7.979697
  C      -1.118470     -4.935053      6.825262
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  C      -3.631330     -4.783529      7.319339
  C      -2.652879     -7.024788      6.943270
  H       0.975395      1.149453      1.138401
  H       2.052505      0.255469      2.222012
  H       1.975564     -0.174558      0.507152
  H       0.715943     -1.819186      1.941290
  H      -0.248100     -0.502626      2.612514
  H      -2.388307      0.089749     -0.376117
  H      -1.871161      0.779335      1.178471
  H      -0.843801      0.947837     -0.252883
  H       0.505862     -2.434602     -0.509989
  H       0.535914     -0.761580     -1.119420
  H      -0.857910     -1.799957     -1.462689
  H      -2.561286     -2.140124      0.123847
  H      -1.276342     -3.154774      0.791800
  H      -1.295623     -1.731709      3.992409
  H      -0.717102     -3.157102      3.088420
  H      -2.099049     -3.272231      4.188217
  H      -4.130841     -1.208500      3.322760
  H      -2.712114     -0.210497      2.925296
  H      -3.881981     -0.662219      1.657389
  H      -6.532885     -2.619905     -0.065859
  H      -8.260694     -2.978145     -0.219932
  H      -7.705923     -1.751647      0.937137
  H      -6.481139     -3.520510      2.242527
  H      -6.998090     -4.749981      1.096677
  H      -9.684726     -2.249933      2.197880
  H      -9.923215     -3.046749      3.762699
  H      -8.425128     -2.147997      3.436476
  H     -10.526104     -5.030719      2.122185
  H      -9.249422     -5.697861      1.076963
  H      -9.952822     -4.099380      0.726953
  H      -8.180573     -6.134296      3.034446
  H      -9.177784     -5.233298      4.145655
  H      -6.490889     -6.221436      6.318426
  H      -7.591564     -7.108872      5.230284
  H      -8.223039     -5.819031      6.266506
  H      -8.178048     -3.516081      5.595675
  H      -6.507471     -3.692835      6.159247
  H      -6.849145     -2.877997      4.611999
  H      -0.355975     -3.635940     10.913835
  H       0.505627     -2.449065      9.913248
  H      -1.085350     -2.058281     10.583384
  H      -1.244965     -2.618832      8.135566
  H      -2.215245     -3.671129      9.166849
  H      -0.258761     -6.786157      8.672336
  H      -1.636468     -6.045965      9.524223
  H       0.019849     -5.721372     10.059506
  H       1.455380     -5.207208      7.476146
  H       1.511112     -4.176700      8.918363
  H       1.093305     -3.469474      7.339778
  H      -0.400077     -5.599622      6.320783
  H      -1.086468     -3.978760      6.276273
  H      -3.627797     -5.085285      8.373501
  H      -3.480148     -3.700865      7.275905
  H      -4.619987     -5.024882      6.904936
  H      -3.558453     -7.453140      6.489519
  H      -1.787031     -7.616944      6.620435
  H      -2.734147     -7.138798      8.029629
  N      -4.381248     -2.982243      5.044920
  N      -4.655453     -1.982391      5.817999
  H      -4.881020     -1.071899      5.420551
  H      -4.667216     -2.109272      6.829738
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5716.043196560664
  N      -3.613640     -3.406079      2.249753
  C      -3.685801     -4.287548      1.062730
  C      -2.934920     -5.592512      1.340115
  N      -3.537358     -6.165222      2.580936
  C      -4.824189     -6.848965      2.293317
  C      -5.708354     -6.726102      3.517122
  N      -5.793373     -5.299491      3.949570
  Mo     -4.042698     -4.316825      4.024268
  N      -2.782553     -5.418409      5.136694
  C      -1.816982     -6.219511      4.322447
  C      -2.597299     -7.057254      3.319327
  H      -1.225675     -6.891106      4.957202
  H      -1.090825     -5.564546      3.810003
  H      -3.190539     -7.801586      3.866317
  H      -1.938807     -7.588895      2.612542
  H      -6.703000     -7.117473      3.266964
  H      -5.328619     -7.352207      4.346166
  H      -5.315756     -6.333621      1.458904
  H      -4.647758     -7.896137      1.995191
  H      -3.316959     -3.804530      0.152189
  H      -4.744748     -4.512288      0.865686
  H      -1.879504     -5.367625      1.549011
  H      -2.982755     -6.324730      0.515202
  C       1.340989      0.233309      1.272424
  C       0.249168     -0.775880      1.639419
  C      -0.819192     -1.036034      0.553003
  C      -1.564567      0.267514      0.211981
  C      -0.134229     -1.531857     -0.735823
  C      -1.814192     -2.188545      0.926781
  C      -2.565775     -2.269632      2.277484
  C      -1.564981     -2.540809      3.443022
  C      -3.359943     -0.979993      2.537536
  C      -7.448523     -2.762743      0.441557
  C      -7.306231     -3.815857      1.538785
  C      -8.575090     -4.110780      2.363972
  C      -9.203179     -2.809491      2.898934
  C      -9.626107     -4.789622      1.461974
  C      -8.294456     -5.141500      3.494555
  C      -7.149902     -5.021808      4.556545
  C      -7.444657     -6.084698      5.643254
  C      -7.209075     -3.664256      5.240492
  C      -0.407171     -2.940796     10.202148
  C      -1.127590     -3.475969      8.963350
  C      -0.478264     -4.704018      8.272910
  C      -0.548067     -5.932866      9.191284
  C       1.005725     -4.399202      7.988263
  C      -1.107832     -4.960752      6.869369
  C      -2.531026     -5.552476      6.625738
  C      -3.606589     -4.816455      7.422354
  C      -2.648402     -7.050784      6.980415
  H       0.924170      1.220180      1.027159
  H       2.029494      0.370863      2.119176
  H       1.941513     -0.097494      0.415277
  H       0.725385     -1.735727      1.900138
  H      -0.253159     -0.422216      2.550883
  H      -2.436947      0.064201     -0.427888
  H      -1.916119      0.796900      1.105835
  H      -0.906948      0.954775     -0.339222
  H       0.498814     -2.409049     -0.535362
  H       0.494610     -0.748929     -1.182129
  H      -0.885386     -1.819498     -1.487931
  H      -2.565891     -2.152833      0.122832
  H      -1.261482     -3.134513      0.803160
  H      -1.252818     -1.625148      3.963422
  H      -0.670453     -3.071029      3.094965
  H      -2.037587     -3.182411      4.233119
  H      -4.113842     -1.163654      3.312981
  H      -2.711289     -0.158398      2.873859
  H      -3.890107     -0.660105      1.631025
  H      -6.501571     -2.656656     -0.107287
  H      -8.224216     -3.024501     -0.292137
  H      -7.699770     -1.776244      0.855671
  H      -6.494436     -3.515949      2.217305
  H      -6.980481     -4.767842      1.081881
  H      -9.697681     -2.257470      2.087616
  H      -9.966727     -3.032415      3.657999
  H      -8.464123     -2.135912      3.350808
  H     -10.530072     -5.041116      2.036377
  H      -9.231793     -5.720495      1.026435
  H      -9.933514     -4.130332      0.638785
  H      -8.200480     -6.124675      3.008875
  H      -9.223547     -5.210930      4.085474
  H      -6.588458     -6.179092      6.327225
  H      -7.665316     -7.072466      5.219964
  H      -8.318586     -5.775434      6.233066
  H      -8.246453     -3.468891      5.544144
  H      -6.590687     -3.654286      6.143582
  H      -6.889256     -2.846713      4.583485
  H      -0.262173     -3.722089     10.962001
  H       0.578005     -2.520595      9.961779
  H      -0.999343     -2.140600     10.668984
  H      -1.207682     -2.665513      8.217156
  H      -2.155584     -3.733108      9.252195
  H      -0.205868     -6.838810      8.671001
  H      -1.566295     -6.114012      9.562620
  H       0.099767     -5.795327     10.067908
  H       1.480964     -5.240254      7.462039
  H       1.565386     -4.231571      8.917758
  H       1.112473     -3.501887      7.359015
  H      -0.399289     -5.616306      6.339719
  H      -1.086983     -3.995305      6.335953
  H      -3.574569     -5.139624      8.470294
  H      -3.451650     -3.735284      7.398607
  H      -4.607522     -5.046280      7.031037
  H      -3.565104     -7.465570      6.537617
  H      -1.792705     -7.643312      6.632708
  H      -2.709179     -7.181724      8.066429
  N      -4.399117     -2.950614      5.108202
  N      -4.647984     -1.965330      5.903744
  H      -4.860927     -1.049392      5.526602
  H      -4.659045     -2.116025      6.908373
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5716.046885698018
  N      -3.581056     -3.473103      2.262579
  C      -3.656297     -4.338705      1.074230
  C      -2.918865     -5.644328      1.346462
  N      -3.528269     -6.217515      2.574029
  C      -4.815129     -6.887863      2.285465
  C      -5.701442     -6.749845      3.503813
  N      -5.786763     -5.326346      3.919512
  Mo     -4.039404     -4.367737      4.014481
  N      -2.787786     -5.465438      5.123054
  C      -1.826960     -6.263523      4.313314
  C      -2.600875     -7.105375      3.316242
  H      -1.232759     -6.928047      4.950010
  H      -1.107049     -5.605622      3.797527
  H      -3.196254     -7.848480      3.862893
  H      -1.939223     -7.637930      2.613277
  H      -6.696840     -7.139221      3.256709
  H      -5.323688     -7.366190      4.339908
  H      -5.297803     -6.376480      1.443033
  H      -4.646498     -7.939764      1.999231
  H      -3.276895     -3.850436      0.171889
  H      -4.716184     -4.552478      0.869392
  H      -1.862687     -5.428708      1.561996
  H      -2.969907     -6.370232      0.516669
  C       1.314842      0.249160      1.288267
  C       0.238606     -0.775043      1.655803
  C      -0.849598     -1.018068      0.585610
  C      -1.617000      0.286219      0.289343
  C      -0.183043     -1.476918     -0.729564
  C      -1.824799     -2.190206      0.950005
  C      -2.561283     -2.316717      2.306864
  C      -1.545085     -2.597944      3.449747
  C      -3.381705     -1.050996      2.610348
  C      -7.431420     -2.760597      0.418178
  C      -7.293557     -3.804260      1.526000
  C      -8.559131     -4.078671      2.366906
  C      -9.151234     -2.768359      2.918082
  C      -9.635192     -4.731384      1.478954
  C      -8.286760     -5.119696      3.487485
  C      -7.131069     -5.018696      4.532778
  C      -7.435505     -6.070147      5.628752
  C      -7.146303     -3.654677      5.208391
  C      -0.437796     -2.875042     10.141138
  C      -1.150796     -3.435850      8.910491
  C      -0.499909     -4.677620      8.252135
  C      -0.572785     -5.884454      9.195640
  C       0.984107     -4.376199      7.967505
  C      -1.121681     -4.968044      6.853059
  C      -2.540872     -5.570442      6.611921
  C      -3.626795     -4.814605      7.368675
  C      -2.662514     -7.056764      7.007307
  H       0.883057      1.237944      1.073801
  H       2.019599      0.371672      2.123733
  H       1.902018     -0.057265      0.409342
  H       0.728138     -1.736879      1.886499
  H      -0.249402     -0.446131      2.587140
  H      -2.496177      0.091022     -0.342695
  H      -1.963029      0.788677      1.202002
  H      -0.974969      0.994448     -0.254247
  H       0.460765     -2.355862     -0.563063
  H       0.432527     -0.680072     -1.167562
  H      -0.945704     -1.749027     -1.475105
  H      -2.585699     -2.143831      0.156530
  H      -1.258964     -3.125979      0.796861
  H      -1.227842     -1.682934      3.964648
  H      -0.653166     -3.122873      3.084522
  H      -1.994970     -3.230628      4.239884
  H      -4.115011     -1.265386      3.403737
  H      -2.741939     -0.223948      2.945412
  H      -3.941863     -0.722210      1.722566
  H      -6.488522     -2.670159     -0.143071
  H      -8.215972     -3.022381     -0.303756
  H      -7.667344     -1.766849      0.823229
  H      -6.474173     -3.505106      2.194169
  H      -6.980738     -4.764462      1.078569
  H      -9.637362     -2.197459      2.116744
  H      -9.915278     -2.981156      3.681687
  H      -8.393154     -2.116228      3.368435
  H     -10.536818     -4.968877      2.065855
  H      -9.266539     -5.667034      1.033282
  H      -9.939107     -4.061777      0.664605
  H      -8.218729     -6.104533      3.000881
  H      -9.210204     -5.174476      4.090114
  H      -6.576204     -6.173948      6.304947
  H      -7.675850     -7.057567      5.213197
  H      -8.299297     -5.744232      6.224718
  H      -8.175191     -3.427542      5.521847
  H      -6.520857     -3.658020      6.105420
  H      -6.806708     -2.849447      4.543295
  H      -0.300783     -3.638970     10.918339
  H       0.550876     -2.463738      9.899491
  H      -1.029845     -2.064249     10.584966
  H      -1.224571     -2.642477      8.147369
  H      -2.181733     -3.683828      9.196527
  H      -0.223752     -6.800185      8.698662
  H      -1.592757     -6.061861      9.561906
  H       0.067900     -5.724530     10.073438
  H       1.462503     -5.228344      7.465408
  H       1.539869     -4.183301      8.894046
  H       1.091774     -3.495601      7.316946
  H      -0.407784     -5.631444      6.344752
  H      -1.099363     -4.016191      6.298495
  H      -3.599828     -5.098483      8.426014
  H      -3.476511     -3.732852      7.309367
  H      -4.621794     -5.069429      6.978573
  H      -3.579559     -7.483178      6.575597
  H      -1.808473     -7.661705      6.682806
  H      -2.726011     -7.154762      8.095517
  N      -4.345180     -2.995015      5.095039
  N      -4.553658     -2.015686      5.911732
  H      -4.717104     -1.067977      5.556230
  H      -4.577533     -2.198985      6.910762
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5716.048670239340
  N      -3.570846     -3.496918      2.303650
  C      -3.681050     -4.340562      1.115557
  C      -2.955411     -5.645895      1.364365
  N      -3.545812     -6.218625      2.590693
  C      -4.838715     -6.877785      2.328407
  C      -5.702542     -6.725604      3.556369
  N      -5.785454     -5.306463      3.954386
  Mo     -4.036997     -4.380050      4.034984
  N      -2.775531     -5.477407      5.112876
  C      -1.829638     -6.254880      4.289027
  C      -2.612946     -7.101021      3.313354
  H      -1.216589     -6.913231      4.912901
  H      -1.130273     -5.586316      3.759736
  H      -3.195184     -7.846707      3.870975
  H      -1.960077     -7.631011      2.600250
  H      -6.701566     -7.117278      3.326258
  H      -5.310005     -7.331545      4.391044
  H      -5.329742     -6.374174      1.486383
  H      -4.685404     -7.935149      2.053804
  H      -3.303874     -3.850355      0.213182
  H      -4.747896     -4.537228      0.923967
  H      -1.892601     -5.442176      1.561264
  H      -3.031099     -6.362019      0.526889
  C       1.275560      0.247476      1.254933
  C       0.202129     -0.772865      1.639115
  C      -0.909758     -1.009912      0.590577
  C      -1.683457      0.294646      0.319527
  C      -0.274237     -1.461818     -0.743711
  C      -1.872894     -2.186399      0.968728
  C      -2.574813     -2.332429      2.342543
  C      -1.531748     -2.622044      3.451253
  C      -3.396821     -1.078846      2.679132
  C      -7.328956     -2.844637      0.359501
  C      -7.218866     -3.836328      1.527361
  C      -8.511346     -4.073125      2.340357
  C      -9.106995     -2.735341      2.834684
  C      -9.570869     -4.745904      1.440313
  C      -8.269778     -5.083514      3.501417
  C      -7.123628     -4.962046      4.557205
  C      -7.440267     -5.972111      5.688765
  C      -7.119264     -3.574938      5.193560
  C      -0.497835     -2.934576     10.192392
  C      -1.189717     -3.478584      8.940082
  C      -0.505365     -4.689682      8.249677
  C      -0.548872     -5.926132      9.163506
  C       0.972217     -4.345211      7.968669
  C      -1.119495     -4.961153      6.842953
  C      -2.524558     -5.588646      6.592839
  C      -3.631805     -4.863558      7.355014
  C      -2.610538     -7.083709      6.971653
  H       0.843245      1.237474      1.050935
  H       1.995531      0.365491      2.078955
  H       1.845123     -0.059547      0.364496
  H       0.691270     -1.737133      1.857898
  H      -0.265605     -0.444246      2.581728
  H      -2.572511      0.104279     -0.301731
  H      -2.015963      0.787893      1.243708
  H      -1.050030      1.007840     -0.226866
  H       0.369350     -2.344159     -0.597087
  H       0.335942     -0.664047     -1.188249
  H      -1.054641     -1.725757     -1.476017
  H      -2.653792     -2.138795      0.192579
  H      -1.304936     -3.117516      0.796528
  H      -1.191297     -1.704218      3.946566
  H      -0.652281     -3.150932      3.057773
  H      -1.955024     -3.241963      4.248171
  H      -4.103050     -1.302946      3.493149
  H      -2.750867     -0.249189      2.997818
  H      -3.985948     -0.751030      1.808601
  H      -6.367650     -2.776991     -0.174175
  H      -8.090869     -3.147958     -0.380775
  H      -7.586208     -1.826412      0.711271
  H      -6.422213     -3.497676      2.214121
  H      -6.883081     -4.822807      1.135388
  H      -9.560807     -2.182138      1.996935
  H      -9.900328     -2.914765      3.579532
  H      -8.354719     -2.077808      3.293990
  H     -10.489373     -4.958009      2.012069
  H      -9.196504     -5.701354      1.030935
  H      -9.851353     -4.097214      0.595067
  H      -8.202225     -6.087017      3.045227
  H      -9.203128     -5.111276      4.092565
  H      -6.583528     -6.056475      6.376560
  H      -7.681727     -6.974875      5.306056
  H      -8.307743     -5.618856      6.267042
  H      -8.145147     -3.318347      5.492899
  H      -6.497317     -3.564473      6.099390
  H      -6.758035     -2.797983      4.510076
  H      -0.348793     -3.718650     10.951377
  H       0.484466     -2.494051      9.967240
  H      -1.112082     -2.146399     10.654889
  H      -1.277964     -2.663231      8.197286
  H      -2.218301     -3.758444      9.214208
  H      -0.172633     -6.821652      8.642633
  H      -1.567915     -6.140467      9.523566
  H       0.084750     -5.772401     10.048706
  H       1.472684     -5.176808      7.445634
  H       1.524423     -4.160180      8.899808
  H       1.057450     -3.445001      7.336047
  H      -0.389243     -5.599292      6.317523
  H      -1.120110     -3.994555      6.307228
  H      -3.596416     -5.150642      8.413424
  H      -3.503595     -3.776993      7.300996
  H      -4.622910     -5.137555      6.964242
  H      -3.525694     -7.521556      6.545371
  H      -1.746372     -7.670488      6.630766
  H      -2.660756     -7.195857      8.061644
  N      -4.305358     -2.982380      5.094371
  N      -4.480927     -1.976146      5.879006
  H      -4.631430     -1.057625      5.497349
  H      -4.525508     -2.127607      6.876881
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5716.050013701785
  N      -3.529345     -3.527210      2.313030
  C      -3.664815     -4.354517      1.120421
  C      -2.955547     -5.668288      1.352826
  N      -3.539826     -6.241762      2.579310
  C      -4.840788     -6.889518      2.328259
  C      -5.693306     -6.731426      3.560241
  N      -5.772727     -5.315701      3.954582
  Mo     -4.010455     -4.417035      4.027874
  N      -2.750008     -5.519417      5.089451
  C      -1.810836     -6.284447      4.259290
  C      -2.604332     -7.129348      3.292316
  H      -1.185743     -6.941849      4.875284
  H      -1.121555     -5.610746      3.721852
  H      -3.182489     -7.873993      3.856224
  H      -1.957691     -7.662359      2.574959
  H      -6.694522     -7.124811      3.337507
  H      -5.291096     -7.336575      4.391056
  H      -5.333109     -6.387036      1.486283
  H      -4.701426     -7.950130      2.059009
  H      -3.282457     -3.865971      0.218639
  H      -4.735913     -4.533870      0.933205
  H      -1.887301     -5.480090      1.537071
  H      -3.050577     -6.373816      0.507259
  C       1.265730      0.256006      1.249505
  C       0.198248     -0.769865      1.635619
  C      -0.911617     -1.019684      0.589596
  C      -1.695565      0.277251      0.319957
  C      -0.276721     -1.467229     -0.743161
  C      -1.861535     -2.204192      0.970352
  C      -2.548007     -2.358925      2.349043
  C      -1.494774     -2.657519      3.440068
  C      -3.364154     -1.105544      2.688389
  C      -7.345083     -2.787050      0.406329
  C      -7.230162     -3.802829      1.540275
  C      -8.507304     -4.043437      2.368579
  C      -9.071518     -2.715348      2.901627
  C      -9.590121     -4.676666      1.474434
  C      -8.258133     -5.078201      3.502358
  C      -7.110029     -4.974437      4.556317
  C      -7.421266     -5.991813      5.677336
  C      -7.102055     -3.600680      5.209695
  C      -0.617874     -2.870053     10.155271
  C      -1.264112     -3.449961      8.894594
  C      -0.540072     -4.659142      8.245262
  C      -0.580009     -5.876999      9.182810
  C       0.935914     -4.288729      7.991355
  C      -1.119942     -4.966846      6.832065
  C      -2.506535     -5.625303      6.566076
  C      -3.638124     -4.923045      7.320327
  C      -2.564675     -7.122410      6.944114
  H       0.828700      1.241953      1.038115
  H       1.981399      0.383936      2.074469
  H       1.838241     -0.053731      0.365520
  H       0.691508     -1.730523      1.859971
  H      -0.271299     -0.437835      2.573116
  H      -2.578873      0.079197     -0.306756
  H      -2.037231      0.763824      1.243508
  H      -1.066264      0.998522     -0.219372
  H       0.370368     -2.345737     -0.596602
  H       0.329069     -0.664709     -1.185799
  H      -1.055599     -1.735741     -1.475036
  H      -2.650231     -2.164554      0.200656
  H      -1.287579     -3.130224      0.795606
  H      -1.132679     -1.739402      3.920413
  H      -0.627445     -3.193622      3.029167
  H      -1.908797     -3.277400      4.239893
  H      -4.062496     -1.324822      3.498659
  H      -2.715060     -0.275057      3.000093
  H      -3.953188     -0.783266      1.820568
  H      -6.397803     -2.720394     -0.145464
  H      -8.125521     -3.055813     -0.317752
  H      -7.572675     -1.785217      0.786983
  H      -6.419450     -3.493172      2.213063
  H      -6.920540     -4.772402      1.121080
  H      -9.524152     -2.135730      2.083923
  H      -9.857772     -2.900343      3.647574
  H      -8.303810     -2.084342      3.366887
  H     -10.497351     -4.893470      2.056196
  H      -9.236950     -5.620649      1.035215
  H      -9.877779     -4.004575      0.653834
  H      -8.193414     -6.067689      3.025229
  H      -9.185068     -5.119326      4.096708
  H      -6.563700     -6.075637      6.364349
  H      -7.655979     -6.991013      5.288137
  H      -8.289351     -5.648004      6.254993
  H      -8.125684     -3.344027      5.504221
  H      -6.484866     -3.607196      6.119503
  H      -6.731660     -2.821389      4.541215
  H      -0.478922     -3.637037     10.932893
  H       0.363637     -2.416991      9.949789
  H      -1.257837     -2.083968     10.583356
  H      -1.345399     -2.649076      8.136037
  H      -2.295344     -3.744203      9.145248
  H      -0.174007     -6.775047      8.689682
  H      -1.603094     -6.105111      9.522405
  H       0.029451     -5.690962     10.078996
  H       1.464765     -5.121533      7.499719
  H       1.462246     -4.070844      8.930345
  H       1.018027     -3.401210      7.340857
  H      -0.367713     -5.595575      6.324902
  H      -1.132467     -4.006723      6.284343
  H      -3.608544     -5.207975      8.380616
  H      -3.529508     -3.834501      7.266806
  H      -4.619423     -5.214239      6.919093
  H      -3.471434     -7.575325      6.515286
  H      -1.688384     -7.693462      6.602690
  H      -2.615893     -7.237267      8.034201
  N      -4.272283     -3.011278      5.085889
  N      -4.438427     -1.997244      5.879168
  H      -4.532846     -1.036833      5.507673
  H      -4.511167     -2.164149      6.889468
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5716.050494850650
  N      -3.475750     -3.581096      2.281961
  C      -3.605115     -4.423366      1.097684
  C      -2.909524     -5.742180      1.360978
  N      -3.506179     -6.289820      2.597254
  C      -4.807672     -6.941484      2.349776
  C      -5.674447     -6.751635      3.572131
  N      -5.759007     -5.323054      3.927889
  Mo     -3.989179     -4.438580      4.006311
  N      -2.746392     -5.521702      5.106816
  C      -1.791556     -6.296237      4.300517
  C      -2.574964     -7.165103      3.340177
  H      -1.164831     -6.938733      4.936063
  H      -1.099830     -5.630420      3.755002
  H      -3.158663     -7.896633      3.915642
  H      -1.921156     -7.715831      2.641558
  H      -6.672464     -7.155383      3.353563
  H      -5.277086     -7.336892      4.424448
  H      -5.289117     -6.458293      1.488488
  H      -4.668778     -8.010434      2.108622
  H      -3.208775     -3.952759      0.194293
  H      -4.673714     -4.599018      0.899422
  H      -1.841040     -5.560457      1.545453
  H      -3.004994     -6.462672      0.527940
  C       1.219810      0.350367      1.237531
  C       0.184435     -0.712344      1.619097
  C      -0.920920     -0.983741      0.575105
  C      -1.747342      0.294008      0.323158
  C      -0.273085     -1.390782     -0.762223
  C      -1.835437     -2.202247      0.943398
  C      -2.525625     -2.385013      2.316569
  C      -1.469191     -2.664196      3.411497
  C      -3.376687     -1.148332      2.643081
  C      -7.413783     -2.732208      0.400281
  C      -7.266699     -3.752476      1.522700
  C      -8.522455     -4.015997      2.374529
  C      -9.079050     -2.704040      2.943080
  C      -9.622109     -4.636429      1.495911
  C      -8.249714     -5.070331      3.480560
  C      -7.095897     -4.979067      4.527008
  C      -7.412923     -6.006336      5.636311
  C      -7.080117     -3.613272      5.190634
  C      -0.535083     -2.881159     10.167542
  C      -1.202850     -3.436803      8.907075
  C      -0.543120     -4.688229      8.281492
  C      -0.648340     -5.880045      9.236654
  C       0.947004     -4.398007      8.038812
  C      -1.127484     -4.990301      6.867582
  C      -2.527990     -5.612102      6.589766
  C      -3.652852     -4.880879      7.320302
  C      -2.628960     -7.100015      6.984613
  H       0.751828      1.326252      1.035160
  H       1.934604      0.490801      2.060312
  H       1.799607      0.066063      0.349792
  H       0.708164     -1.660950      1.834337
  H      -0.293039     -0.403136      2.559469
  H      -2.620138      0.078719     -0.310603
  H      -2.110105      0.752639      1.250942
  H      -1.139138      1.046801     -0.200198
  H       0.399094     -2.254423     -0.629125
  H       0.309510     -0.563699     -1.191467
  H      -1.043135     -1.667755     -1.496968
  H      -2.621080     -2.178572      0.172564
  H      -1.234648     -3.111419      0.765244
  H      -1.106539     -1.736886      3.874512
  H      -0.603012     -3.201856      3.004922
  H      -1.879672     -3.284558      4.225547
  H      -4.071531     -1.381907      3.449409
  H      -2.750924     -0.297255      2.949619
  H      -3.970522     -0.846460      1.772301
  H      -6.479885     -2.653422     -0.171723
  H      -8.206967     -3.003278     -0.304674
  H      -7.638294     -1.736858      0.788830
  H      -6.445106     -3.438053      2.176998
  H      -6.958878     -4.713280      1.093060
  H      -9.542180     -2.109157      2.146937
  H      -9.854181     -2.906512      3.693239
  H      -8.306743     -2.082324      3.408934
  H     -10.513644     -4.871744      2.092823
  H      -9.275797     -5.566252      1.030153
  H      -9.931255     -3.950306      0.699662
  H      -8.185645     -6.047619      2.984759
  H      -9.169599     -5.130111      4.082382
  H      -6.560319     -6.095437      6.323901
  H      -7.644929     -7.000399      5.237308
  H      -8.283248     -5.670151      6.212649
  H      -8.102395     -3.355888      5.489447
  H      -6.463166     -3.631822      6.095613
  H      -6.706262     -2.828466      4.527905
  H      -0.450969     -3.641230     10.954649
  H       0.471412     -2.492563      9.969650
  H      -1.128555     -2.053864     10.576865
  H      -1.231397     -2.646343      8.139955
  H      -2.247760     -3.668595      9.148223
  H      -0.285576     -6.801272      8.762845
  H      -1.677950     -6.050159      9.568682
  H      -0.038002     -5.708438     10.134556
  H       1.435381     -5.262811      7.571348
  H       1.473677     -4.185105      8.978611
  H       1.078407     -3.534075      7.373590
  H      -0.396413     -5.646819      6.372844
  H      -1.102882     -4.039654      6.311398
  H      -3.646310     -5.153171      8.380677
  H      -3.523290     -3.799847      7.259795
  H      -4.629267     -5.158717      6.906608
  H      -3.541683     -7.535116      6.552803
  H      -1.767560     -7.695874      6.658629
  H      -2.692058     -7.198639      8.072647
  N      -4.264667     -3.022855      5.020683
  N      -4.429378     -1.995702      5.773291
  H      -4.502673     -1.065781      5.371044
  H      -4.557526     -2.135630      6.768268
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5716.051019469803
  N      -3.487502     -3.561417      2.319035
  C      -3.650748     -4.395853      1.125673
  C      -2.968540     -5.732161      1.373250
  N      -3.548049     -6.275016      2.625872
  C      -4.861035     -6.918474      2.394802
  C      -5.714032     -6.721488      3.628106
  N      -5.779109     -5.286799      3.984652
  Mo     -3.993565     -4.424113      4.046318
  N      -2.748477     -5.522427      5.132694
  C      -1.801940     -6.299272      4.309739
  C      -2.607393     -7.161791      3.354665
  H      -1.165514     -6.944698      4.930038
  H      -1.116199     -5.634736      3.755248
  H      -3.189052     -7.888486      3.937635
  H      -1.970008     -7.718214      2.645873
  H      -6.717424     -7.118536      3.418975
  H      -5.314300     -7.312967      4.474703
  H      -5.346656     -6.429567      1.539946
  H      -4.735710     -7.987880      2.150244
  H      -3.261837     -3.927230      0.217079
  H      -4.724130     -4.555813      0.941050
  H      -1.893380     -5.568318      1.533089
  H      -3.092450     -6.449132      0.541516
  C       1.189887      0.396292      1.165983
  C       0.164357     -0.667157      1.580582
  C      -0.971833     -0.939745      0.564070
  C      -1.809501      0.336596      0.335267
  C      -0.354533     -1.335869     -0.795286
  C      -1.875299     -2.164185      0.950620
  C      -2.543030     -2.359579      2.339546
  C      -1.469317     -2.646610      3.421871
  C      -3.401757     -1.128713      2.681502
  C      -7.267430     -2.875946      0.299241
  C      -7.170557     -3.814634      1.515426
  C      -8.474662     -4.036703      2.311263
  C      -9.070791     -2.691528      2.782773
  C      -9.524774     -4.714381      1.403379
  C      -8.251287     -5.041421      3.481265
  C      -7.125911     -4.922466      4.560137
  C      -7.480315     -5.923994      5.687183
  C      -7.123198     -3.536267      5.191485
  C      -0.455637     -2.959351     10.206810
  C      -1.141941     -3.485711      8.943688
  C      -0.505600     -4.739420      8.297559
  C      -0.613518     -5.938258      9.244342
  C       0.985712     -4.467776      8.039856
  C      -1.111091     -5.019479      6.886537
  C      -2.521383     -5.623500      6.616022
  C      -3.635183     -4.887470      7.357950
  C      -2.635518     -7.110966      7.008199
  H       0.714067      1.371553      0.976180
  H       1.930468      0.538058      1.970368
  H       1.746508      0.112522      0.258021
  H       0.697346     -1.614133      1.781201
  H      -0.287970     -0.357385      2.537796
  H      -2.695416      0.122520     -0.283472
  H      -2.155108      0.788904      1.273512
  H      -1.213212      1.094421     -0.197664
  H       0.323705     -2.199711     -0.685254
  H       0.217860     -0.505351     -1.233577
  H      -1.142831     -1.607598     -1.514543
  H      -2.677039     -2.139618      0.197018
  H      -1.274800     -3.070367      0.753243
  H      -1.087565     -1.726048      3.879512
  H      -0.615994     -3.192111      2.997747
  H      -1.874664     -3.273147      4.247817
  H      -4.086771     -1.372088      3.500845
  H      -2.779145     -0.273508      2.979737
  H      -4.014591     -0.829804      1.817394
  H      -6.294951     -2.824209     -0.215024
  H      -8.010231     -3.218765     -0.445897
  H      -7.541233     -1.841555      0.599043
  H      -6.393402     -3.433263      2.206085
  H      -6.813613     -4.815523      1.172356
  H      -9.487906     -2.137586      1.927495
  H      -9.892609     -2.855512      3.498420
  H      -8.327582     -2.042665      3.265810
  H     -10.447305     -4.923830      1.967685
  H      -9.145726     -5.671600      1.002149
  H      -9.799348     -4.070816      0.553318
  H      -8.169153     -6.042732      3.024626
  H      -9.196179     -5.072543      4.053931
  H      -6.648690     -5.999878      6.402791
  H      -7.702628     -6.929347      5.305968
  H      -8.369507     -5.570129      6.230780
  H      -8.154862     -3.265614      5.456372
  H      -6.531183     -3.535286      6.114014
  H      -6.727102     -2.767590      4.520107
  H      -0.380976     -3.729717     10.984716
  H       0.555699     -2.587663     10.007423
  H      -1.031263     -2.125795     10.629938
  H      -1.163231     -2.685719      8.186156
  H      -2.187207     -3.703808      9.189825
  H      -0.266302     -6.858304      8.758805
  H      -1.640896     -6.099289      9.586979
  H       0.008201     -5.782480     10.137136
  H       1.458308     -5.335091      7.562097
  H       1.525132     -4.267528      8.975861
  H       1.120491     -3.602111      7.378082
  H      -0.394937     -5.679980      6.377306
  H      -1.080496     -4.065158      6.338689
  H      -3.626115     -5.165816      8.416754
  H      -3.503131     -3.806822      7.301411
  H      -4.616013     -5.156982      6.946743
  H      -3.558589     -7.534033      6.585397
  H      -1.786656     -7.714662      6.669456
  H      -2.686310     -7.212101      8.096078
  N      -4.249881     -3.013666      5.087632
  N      -4.402200     -1.975245      5.849239
  H      -4.424972     -1.024665      5.451322
  H      -4.550041     -2.112094      6.845265
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5716.052224111893
  N      -3.486739     -3.550377      2.328413
  C      -3.659872     -4.362761      1.123376
  C      -2.978287     -5.701787      1.352098
  N      -3.545368     -6.256168      2.601027
  C      -4.853559     -6.903115      2.369294
  C      -5.702176     -6.720559      3.603961
  N      -5.774570     -5.292219      3.971429
  Mo     -3.999093     -4.421039      4.040118
  N      -2.736722     -5.517734      5.107435
  C      -1.788967     -6.273040      4.268279
  C      -2.593091     -7.137017      3.314033
  H      -1.136621     -6.912843      4.872351
  H      -1.120355     -5.593368      3.713135
  H      -3.163067     -7.872989      3.895121
  H      -1.957479     -7.680302      2.595831
  H      -6.702575     -7.122888      3.396061
  H      -5.293438     -7.313182      4.440660
  H      -5.343374     -6.411314      1.520359
  H      -4.724468     -7.968058      2.117203
  H      -3.264957     -3.879992      0.221904
  H      -4.733549     -4.516140      0.934590
  H      -1.902008     -5.540539      1.504751
  H      -3.110545     -6.408781      0.514897
  C       1.227472      0.304349      1.138792
  C       0.167476     -0.708795      1.566555
  C      -0.953410     -0.994255      0.541707
  C      -1.748878      0.286636      0.256842
  C      -0.331126     -1.454627     -0.791440
  C      -1.880525     -2.186982      0.951102
  C      -2.552555     -2.346624      2.341661
  C      -1.481009     -2.616838      3.426490
  C      -3.411649     -1.114932      2.663769
  C      -7.254203     -2.836822      0.358377
  C      -7.172262     -3.801721      1.544252
  C      -8.467648     -4.005976      2.362113
  C      -9.017096     -2.658448      2.871814
  C      -9.552385     -4.639868      1.469207
  C      -8.245398     -5.035511      3.505327
  C      -7.110119     -4.937844      4.569852
  C      -7.460723     -5.954934      5.685028
  C      -7.086882     -3.561045      5.221397
  C      -0.674424     -2.981774     10.270269
  C      -1.294615     -3.516743      8.978520
  C      -0.539770     -4.686933      8.286095
  C      -0.541652     -5.938469      9.186267
  C       0.928081     -4.273215      8.032272
  C      -1.123861     -4.958165      6.866753
  C      -2.498076     -5.638248      6.586976
  C      -3.645512     -4.978183      7.353443
  C      -2.527889     -7.142256      6.945773
  H       0.789924      1.280676      0.903780
  H       1.949563      0.460799      1.951581
  H       1.789194     -0.032462      0.258674
  H       0.664044     -1.658526      1.810625
  H      -0.287403     -0.347936      2.500355
  H      -2.622465      0.070666     -0.374158
  H      -2.099250      0.779473      1.171038
  H      -1.125840      1.007645     -0.282452
  H       0.317585     -2.327176     -0.644216
  H       0.267504     -0.656410     -1.244022
  H      -1.112820     -1.732926     -1.513783
  H      -2.677269     -2.171841      0.193501
  H      -1.295735     -3.104559      0.776372
  H      -1.103435     -1.688679      3.870318
  H      -0.626197     -3.162633      3.005543
  H      -1.870622     -3.237624      4.252901
  H      -4.104665     -1.348292      3.476187
  H      -2.795454     -0.257831      2.959507
  H      -4.013830     -0.828525      1.793089
  H      -6.291345     -2.804647     -0.177379
  H      -8.019004     -3.135068     -0.370637
  H      -7.483979     -1.809579      0.684879
  H      -6.375031     -3.461572      2.221632
  H      -6.852949     -4.796188      1.175776
  H      -9.427939     -2.074273      2.037122
  H      -9.834747     -2.816777      3.594780
  H      -8.249671     -2.041920      3.355346
  H     -10.466965     -4.841437      2.051480
  H      -9.205973     -5.594869      1.040652
  H      -9.828861     -3.973970      0.640979
  H      -8.172551     -6.027517      3.028298
  H      -9.185735     -5.073919      4.086025
  H      -6.625646     -6.041953      6.391610
  H      -7.691013     -6.954554      5.292877
  H      -8.343971     -5.606907      6.239740
  H      -8.112762     -3.286671      5.508321
  H      -6.479246     -3.577498      6.131427
  H      -6.694681     -2.783871      4.552858
  H      -0.540790     -3.777293     11.020477
  H       0.304673     -2.511906     10.097161
  H      -1.329812     -2.218144     10.718058
  H      -1.381417     -2.685104      8.251877
  H      -2.322598     -3.838907      9.205078
  H      -0.108901     -6.807587      8.664082
  H      -1.558526     -6.207887      9.523073
  H       0.063382     -5.765183     10.086177
  H       1.478289     -5.080603      7.519928
  H       1.452467     -4.064037      8.973466
  H       0.983585     -3.368282      7.400443
  H      -0.363515     -5.553614      6.332057
  H      -1.160009     -3.980769      6.350865
  H      -3.603127     -5.277899      8.409825
  H      -3.577243     -3.884683      7.311750
  H      -4.619673     -5.294535      6.951145
  H      -3.436968     -7.600428      6.528963
  H      -1.653756     -7.694101      6.577510
  H      -2.554049     -7.274591      8.033382
  N      -4.253867     -3.026426      5.113437
  N      -4.393217     -1.999210      5.898735
  H      -4.428796     -1.064649      5.509139
  H      -4.568273     -2.153073      6.892895
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5716.053373425625
  N      -3.443863     -3.594338      2.332403
  C      -3.614054     -4.407393      1.131328
  C      -2.951300     -5.748471      1.373438
  N      -3.533821     -6.287360      2.619204
  C      -4.843545     -6.925506      2.381895
  C      -5.702307     -6.728001      3.606606
  N      -5.771185     -5.298895      3.964346
  Mo     -3.989917     -4.442317      4.040534
  N      -2.739136     -5.535587      5.121601
  C      -1.794693     -6.301452      4.293592
  C      -2.596184     -7.169006      3.345380
  H      -1.145840     -6.938652      4.907406
  H      -1.122126     -5.629343      3.733317
  H      -3.176391     -7.895033      3.930357
  H      -1.959580     -7.723590      2.636168
  H      -6.703416     -7.125773      3.392752
  H      -5.303435     -7.317996      4.450985
  H      -5.321306     -6.437046      1.522999
  H      -4.719965     -7.994411      2.141014
  H      -3.200292     -3.935049      0.234940
  H      -4.687055     -4.550674      0.929327
  H      -1.873692     -5.598728      1.531205
  H      -3.087592     -6.458885      0.539294
  C       1.180084      0.371995      1.153174
  C       0.156833     -0.683955      1.576830
  C      -0.968341     -0.983557      0.560352
  C      -1.811408      0.279747      0.308377
  C      -0.349529     -1.403131     -0.788864
  C      -1.858856     -2.205233      0.964197
  C      -2.530728     -2.378082      2.349271
  C      -1.461910     -2.632354      3.435926
  C      -3.404168     -1.156785      2.665019
  C      -7.289148     -2.803958      0.346091
  C      -7.188837     -3.776349      1.517878
  C      -8.474491     -3.994406      2.341392
  C      -9.023482     -2.653905      2.861349
  C      -9.563226     -4.622070      1.449211
  C      -8.241892     -5.028567      3.478594
  C      -7.108682     -4.931079      4.548677
  C      -7.466979     -5.933154      5.673025
  C      -7.078760     -3.551082      5.190886
  C      -0.612335     -2.952604     10.234316
  C      -1.248080     -3.493078      8.951881
  C      -0.532166     -4.698145      8.287059
  C      -0.569247     -5.923668      9.213792
  C       0.944213     -4.333428      8.028301
  C      -1.123322     -4.983693      6.873527
  C      -2.506362     -5.646427      6.599982
  C      -3.647683     -4.967437      7.357894
  C      -2.554084     -7.147067      6.965404
  H       0.706100      1.340379      0.938286
  H       1.907536      0.535355      1.960193
  H       1.744613      0.068943      0.261397
  H       0.688345     -1.624178      1.800722
  H      -0.301256     -0.354356      2.521560
  H      -2.687022      0.049276     -0.317633
  H      -2.169346      0.741476      1.237303
  H      -1.216529      1.034681     -0.224774
  H       0.329851     -2.260608     -0.663748
  H       0.219061     -0.578069     -1.239275
  H      -1.135104     -1.692437     -1.504264
  H      -2.657170     -2.208299      0.206153
  H      -1.250467     -3.108889      0.790323
  H      -1.084841     -1.696855      3.866895
  H      -0.607363     -3.182642      3.019805
  H      -1.847091     -3.243417      4.263029
  H      -4.094925     -1.394116      3.475696
  H      -2.797966     -0.289547      2.956478
  H      -4.007311     -0.883145      1.792320
  H      -6.332765     -2.758519     -0.195922
  H      -8.059185     -3.101261     -0.376563
  H      -7.521394     -1.786609      0.683015
  H      -6.388061     -3.436891      2.188654
  H      -6.869525     -4.760569      1.140346
  H      -9.436578     -2.064334      2.031065
  H      -9.838467     -2.819287      3.581870
  H      -8.256001     -2.040095      3.348722
  H     -10.471569     -4.832473      2.034058
  H      -9.217307     -5.569944      1.009938
  H      -9.848058     -3.949177      0.629553
  H      -8.166626     -6.017661      2.998850
  H      -9.180092     -5.071853      4.057800
  H      -6.636311     -6.013866      6.389474
  H      -7.696572     -6.936377      5.290992
  H      -8.352862     -5.575477      6.215480
  H      -8.101821     -3.266629      5.468948
  H      -6.474903     -3.566717      6.107125
  H      -6.676979     -2.784125      4.521413
  H      -0.510138     -3.734088     11.001624
  H       0.383209     -2.522963     10.056567
  H      -1.240327     -2.157282     10.661766
  H      -1.305596     -2.676955      8.208674
  H      -2.285831     -3.776184      9.179763
  H      -0.165333     -6.815236      8.711034
  H      -1.589911     -6.153211      9.555782
  H       0.042984     -5.747607     10.109239
  H       1.470070     -5.167690      7.538869
  H       1.472776     -4.113652      8.965499
  H       1.025977     -3.449580      7.374649
  H      -0.374389     -5.598996      6.347785
  H      -1.142985     -4.015489      6.342774
  H      -3.613672     -5.258455      8.415883
  H      -3.565812     -3.877913      7.310723
  H      -4.622610     -5.276079      6.952916
  H      -3.472255     -7.594270      6.556054
  H      -1.689529     -7.713076      6.592714
  H      -2.574710     -7.273246      8.054056
  N      -4.242768     -3.035373      5.084208
  N      -4.370332     -1.999837      5.846952
  H      -4.328729     -1.057692      5.451192
  H      -4.591752     -2.134531      6.828043
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5716.054034367647
  N      -3.411360     -3.631617      2.342919
  C      -3.603499     -4.438828      1.138111
  C      -2.964987     -5.793170      1.377272
  N      -3.548050     -6.320049      2.629994
  C      -4.865805     -6.947286      2.396386
  C      -5.722820     -6.738575      3.620629
  N      -5.776506     -5.306689      3.977604
  Mo     -3.981620     -4.469605      4.047860
  N      -2.734357     -5.567394      5.128218
  C      -1.800334     -6.345803      4.297055
  C      -2.615372     -7.210805      3.357202
  H      -1.146600     -6.982693      4.907002
  H      -1.130131     -5.680180      3.725343
  H      -3.202090     -7.926116      3.949879
  H      -1.988789     -7.777522      2.648112
  H      -6.727599     -7.129171      3.407883
  H      -5.328126     -7.332227      4.465404
  H      -5.337898     -6.456205      1.535444
  H      -4.753771     -8.018737      2.159057
  H      -3.180261     -3.977124      0.242412
  H      -4.679146     -4.563036      0.936134
  H      -1.882502     -5.664620      1.521855
  H      -3.124646     -6.501027      0.544745
  C       1.128158      0.430949      1.175905
  C       0.123886     -0.645114      1.592157
  C      -0.998417     -0.949482      0.576915
  C      -1.864875      0.303810      0.345945
  C      -0.376368     -1.338531     -0.779305
  C      -1.863722     -2.190813      0.967905
  C      -2.527464     -2.392676      2.354106
  C      -1.447149     -2.632488      3.433089
  C      -3.428162     -1.191227      2.680910
  C      -7.233519     -2.836409      0.317005
  C      -7.154874     -3.788811      1.507019
  C      -8.448681     -3.980551      2.320938
  C      -8.978632     -2.629275      2.826772
  C      -9.539173     -4.594589      1.423330
  C      -8.240732     -5.011373      3.466256
  C      -7.117185     -4.926352      4.548251
  C      -7.494727     -5.922204      5.669343
  C      -7.081272     -3.548912      5.191242
  C      -0.552488     -2.910263     10.173717
  C      -1.192811     -3.462689      8.898882
  C      -0.516826     -4.708373      8.281639
  C      -0.599479     -5.893635      9.246261
  C       0.968542     -4.399510      8.028220
  C      -1.108444     -5.021834      6.874722
  C      -2.502195     -5.663769      6.607384
  C      -3.635270     -4.952236      7.343890
  C      -2.582200     -7.153054      7.002321
  H       0.637312      1.394850      0.971283
  H       1.854657      0.597853      1.981782
  H       1.696162      0.144703      0.280112
  H       0.672118     -1.580033      1.804486
  H      -0.337786     -0.331610      2.540863
  H      -2.734793      0.069574     -0.285484
  H      -2.232771      0.743636      1.281634
  H      -1.282434      1.078399     -0.173298
  H       0.317873     -2.188130     -0.670486
  H       0.177070     -0.497594     -1.218027
  H      -1.158833     -1.628057     -1.495940
  H      -2.666675     -2.196216      0.215540
  H      -1.240523     -3.082877      0.778511
  H      -1.063757     -1.693438      3.849598
  H      -0.597552     -3.185739      3.007720
  H      -1.821998     -3.243331      4.268594
  H      -4.112704     -1.448252      3.493080
  H      -2.840052     -0.311548      2.972454
  H      -4.043290     -0.926863      1.811049
  H      -6.271031     -2.808476     -0.212443
  H      -7.996423     -3.140148     -0.411347
  H      -7.461677     -1.811756      0.632550
  H      -6.358736     -3.446198      2.180963
  H      -6.842107     -4.781178      1.149149
  H      -9.366312     -2.035480      1.986847
  H      -9.807824     -2.775289      3.533633
  H      -8.207913     -2.029524      3.324230
  H     -10.452428     -4.790176      2.003118
  H      -9.204025     -5.547431      0.989326
  H      -9.809778     -3.920537      0.599622
  H      -8.171018     -6.001081      2.990206
  H      -9.184285     -5.041357      4.034911
  H      -6.675243     -6.004527      6.398541
  H      -7.723454     -6.924697      5.288074
  H      -8.385875     -5.557962      6.195773
  H      -8.103428     -3.252339      5.453159
  H      -6.491594     -3.574167      6.116822
  H      -6.659802     -2.788266      4.530140
  H      -0.496920     -3.668098     10.965116
  H       0.462563     -2.531176     10.001456
  H      -1.149780     -2.077321     10.564248
  H      -1.208797     -2.670945      8.133127
  H      -2.241761     -3.699318      9.117378
  H      -0.224425     -6.812054      8.777611
  H      -1.625055     -6.076385      9.585384
  H       0.013189     -5.706236     10.139458
  H       1.470091     -5.265509      7.578436
  H       1.494403     -4.157992      8.961927
  H       1.083577     -3.548166      7.343927
  H      -0.373731     -5.665537      6.370132
  H      -1.103312     -4.071107      6.319393
  H      -3.617394     -5.223074      8.404948
  H      -3.538314     -3.867529      7.279243
  H      -4.607959     -5.255661      6.933542
  H      -3.511670     -7.588252      6.605211
  H      -1.734089     -7.744845      6.637156
  H      -2.600273     -7.255453      8.091616
  N      -4.225486     -3.063277      5.096347
  N      -4.335690     -2.023504      5.867816
  H      -4.288514     -1.092739      5.470671
  H      -4.610284     -2.155367      6.843463
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5716.055082142030
  N      -3.378258     -3.642364      2.348624
  C      -3.579490     -4.446765      1.140541
  C      -2.959957     -5.810426      1.385626
  N      -3.549908     -6.325100      2.642286
  C      -4.870647     -6.949237      2.405261
  C      -5.732704     -6.733352      3.627212
  N      -5.778163     -5.297212      3.980948
  Mo     -3.978329     -4.465973      4.054498
  N      -2.733201     -5.564769      5.143354
  C      -1.800984     -6.350373      4.311192
  C      -2.621125     -7.218073      3.375880
  H      -1.144624     -6.984959      4.921093
  H      -1.131864     -5.687870      3.734214
  H      -3.212901     -7.925198      3.973275
  H      -1.998954     -7.792815      2.669463
  H      -6.738194     -7.120738      3.413385
  H      -5.343936     -7.327031      4.476149
  H      -5.336475     -6.457024      1.541292
  H      -4.761134     -8.021859      2.170193
  H      -3.142676     -3.992940      0.247839
  H      -4.655169     -4.556794      0.931691
  H      -1.875861     -5.695951      1.527278
  H      -3.131080     -6.519617      0.556920
  C       1.099508      0.492648      1.106502
  C       0.109680     -0.587488      1.552339
  C      -1.010612     -0.933524      0.545733
  C      -1.893617      0.301075      0.286146
  C      -0.384168     -1.338745     -0.802651
  C      -1.854871     -2.183988      0.960185
  C      -2.520111     -2.382949      2.348527
  C      -1.439466     -2.592999      3.436159
  C      -3.449136     -1.197039      2.660565
  C      -7.216338     -2.869855      0.284102
  C      -7.143597     -3.794440      1.501819
  C      -8.440252     -3.964464      2.319527
  C      -8.959496     -2.600980      2.808813
  C      -9.537254     -4.583950      1.431032
  C      -8.239615     -4.985847      3.475048
  C      -7.113609     -4.904533      4.553573
  C      -7.500081     -5.895962      5.675570
  C      -7.062488     -3.523384      5.193692
  C      -0.576546     -2.982856     10.248028
  C      -1.207364     -3.508201      8.956717
  C      -0.517253     -4.733493      8.308104
  C      -0.582895     -5.944252      9.245622
  C       0.964008     -4.401850      8.054613
  C      -1.110710     -5.022585      6.896500
  C      -2.500489     -5.671676      6.623614
  C      -3.639727     -4.979418      7.369210
  C      -2.568239     -7.165141      7.005895
  H       0.596837      1.443968      0.877430
  H       1.826354      0.692293      1.907160
  H       1.669466      0.191457      0.217591
  H       0.670609     -1.508645      1.787019
  H      -0.354054     -0.256942      2.493166
  H      -2.758217      0.040861     -0.343641
  H      -2.268721      0.755275      1.210677
  H      -1.320328      1.073139     -0.246708
  H       0.322965     -2.173916     -0.678423
  H       0.155508     -0.497121     -1.258339
  H      -1.162985     -1.655326     -1.512535
  H      -2.657751     -2.216029      0.207722
  H      -1.216908     -3.068108      0.783847
  H      -1.062867     -1.645571      3.838354
  H      -0.586727     -3.147712      3.018715
  H      -1.810435     -3.199546      4.281659
  H      -4.137631     -1.463424      3.468733
  H      -2.883127     -0.302550      2.950637
  H      -4.064843     -0.951400      1.784187
  H      -6.249474     -2.855863     -0.240274
  H      -7.975630     -3.194983     -0.443035
  H      -7.447260     -1.832163      0.570166
  H      -6.346940     -3.436260      2.171973
  H      -6.831377     -4.800655      1.168797
  H      -9.337813     -2.012766      1.960792
  H      -9.793820     -2.731312      3.513698
  H      -8.185346     -2.001633      3.302962
  H     -10.450585     -4.767769      2.016144
  H      -9.208830     -5.545151      1.006412
  H      -9.805953     -3.917003      0.600121
  H      -8.176649     -5.979675      3.004765
  H      -9.183536     -5.005596      4.044394
  H      -6.684563     -5.981378      6.406229
  H      -7.735102     -6.898667      5.296849
  H      -8.390220     -5.523840      6.197704
  H      -8.081330     -3.216278      5.459614
  H      -6.469668     -3.553043      6.115800
  H      -6.635421     -2.765438      4.528827
  H      -0.520435     -3.760173     11.022066
  H       0.437288     -2.593694     10.088994
  H      -1.181225     -2.161522     10.656537
  H      -1.229144     -2.696206      8.210367
  H      -2.254723     -3.760690      9.166533
  H      -0.197853     -6.847786      8.753419
  H      -1.605947     -6.146998      9.585350
  H       0.030400     -5.771507     10.141000
  H       1.475699     -5.253539      7.584907
  H       1.489767     -4.173381      8.991202
  H       1.065926     -3.534244      7.386577
  H      -0.372386     -5.650972      6.375350
  H      -1.116048     -4.060231      6.359494
  H      -3.617861     -5.263289      8.426722
  H      -3.558363     -3.892799      7.315667
  H      -4.608492     -5.289484      6.956171
  H      -3.497765     -7.602048      6.613133
  H      -1.720600     -7.747914      6.627812
  H      -2.575997     -7.277446      8.093633
  N      -4.219820     -3.058928      5.095577
  N      -4.313304     -2.018378      5.866373
  H      -4.194955     -1.082822      5.476839
  H      -4.622321     -2.127539      6.829580
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5716.055979792961
  N      -3.355016     -3.654082      2.379352
  C      -3.563289     -4.441677      1.160603
  C      -2.967059     -5.817393      1.399545
  N      -3.568278     -6.333230      2.649891
  C      -4.890470     -6.949395      2.399483
  C      -5.758869     -6.739636      3.617458
  N      -5.794686     -5.306755      3.984308
  Mo     -3.992420     -4.477980      4.071357
  N      -2.744917     -5.583192      5.156100
  C      -1.820137     -6.371114      4.316169
  C      -2.646827     -7.233924      3.382703
  H      -1.160661     -7.006328      4.920340
  H      -1.154845     -5.707408      3.736678
  H      -3.243504     -7.937007      3.979330
  H      -2.029504     -7.810783      2.674631
  H      -6.765710     -7.116892      3.393946
  H      -5.380103     -7.342540      4.463299
  H      -5.348311     -6.446713      1.537751
  H      -4.783482     -8.019455      2.155315
  H      -3.105106     -3.986808      0.277219
  H      -4.638678     -4.530667      0.938564
  H      -1.882429     -5.719730      1.545993
  H      -3.146622     -6.517201      0.565712
  C       1.099969      0.481165      1.096454
  C       0.115414     -0.596710      1.553313
  C      -1.020016     -0.938327      0.560696
  C      -1.910330      0.294458      0.321926
  C      -0.413791     -1.338722     -0.802943
  C      -1.856250     -2.187829      0.984430
  C      -2.523121     -2.377489      2.372835
  C      -1.447099     -2.556515      3.469276
  C      -3.469497     -1.201690      2.664814
  C      -7.168433     -2.892738      0.269497
  C      -7.118445     -3.809911      1.492021
  C      -8.424567     -3.953720      2.303308
  C      -8.923513     -2.579214      2.785917
  C      -9.528040     -4.559408      1.412088
  C      -8.247052     -4.973487      3.463190
  C      -7.128420     -4.900538      4.550182
  C      -7.534658     -5.886702      5.670621
  C      -7.069016     -3.515702      5.188635
  C      -0.588825     -2.970590     10.233002
  C      -1.217335     -3.509524      8.946976
  C      -0.504678     -4.720764      8.291003
  C      -0.530160     -5.934956      9.231238
  C       0.967477     -4.354405      8.014955
  C      -1.110620     -5.022053      6.887425
  C      -2.494852     -5.692682      6.633391
  C      -3.635726     -5.018586      7.396074
  C      -2.535576     -7.188768      7.012258
  H       0.595417      1.433222      0.879333
  H       1.838960      0.676723      1.887684
  H       1.657654      0.181750      0.195629
  H       0.680001     -1.517594      1.775291
  H      -0.335561     -0.269188      2.505010
  H      -2.783742      0.037072     -0.297288
  H      -2.273298      0.741759      1.256766
  H      -1.346279      1.069093     -0.215900
  H       0.296894     -2.173187     -0.695583
  H       0.117597     -0.496950     -1.264998
  H      -1.204708     -1.652489     -1.501603
  H      -2.659363     -2.229962      0.232806
  H      -1.215263     -3.069543      0.814066
  H      -1.082366     -1.599813      3.858157
  H      -0.588188     -3.109769      3.062576
  H      -1.814215     -3.155479      4.317817
  H      -4.166846     -1.465924      3.465594
  H      -2.918927     -0.297388      2.952482
  H      -4.076640     -0.973106      1.779314
  H      -6.196508     -2.895621     -0.247751
  H      -7.925756     -3.212683     -0.460189
  H      -7.388059     -1.850836      0.546622
  H      -6.320936     -3.459596      2.165520
  H      -6.817751     -4.822883      1.167042
  H      -9.284397     -1.985968      1.933954
  H      -9.766584     -2.693365      3.484668
  H      -8.142353     -1.992035      3.285267
  H     -10.447083     -4.727378      1.995135
  H      -9.212534     -5.527563      0.990782
  H      -9.783101     -3.890698      0.578667
  H      -8.190111     -5.969777      2.994987
  H      -9.197400     -4.981043      4.024722
  H      -6.728020     -5.976324      6.411420
  H      -7.773564     -6.889270      5.291534
  H      -8.429381     -5.505285      6.181479
  H      -8.088137     -3.196293      5.445913
  H      -6.484078     -3.550871      6.116172
  H      -6.626980     -2.761722      4.526233
  H      -0.514308     -3.746660     11.008919
  H       0.417707     -2.563365     10.066624
  H      -1.207328     -2.159234     10.644062
  H      -1.263395     -2.696288      8.199993
  H      -2.258499     -3.785025      9.165528
  H      -0.131585     -6.831179      8.733526
  H      -1.546186     -6.161045      9.587694
  H       0.092889     -5.748991     10.117097
  H       1.494555     -5.195862      7.539988
  H       1.500958     -4.111445      8.943683
  H       1.039577     -3.484648      7.342093
  H      -0.366642     -5.637614      6.355564
  H      -1.140865     -4.058936      6.349861
  H      -3.593608     -5.305026      8.455248
  H      -3.575239     -3.928951      7.341026
  H      -4.607348     -5.345756      6.995369
  H      -3.467026     -7.636334      6.635759
  H      -1.687271     -7.759784      6.616049
  H      -2.521419     -7.304789      8.100357
  N      -4.227077     -3.075053      5.119246
  N      -4.296818     -2.036233      5.896036
  H      -4.138203     -1.106653      5.510336
  H      -4.654087     -2.128526      6.843970
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5716.056763156570
  N      -3.315276     -3.678704      2.398865
  C      -3.527724     -4.456336      1.175042
  C      -2.958370     -5.841823      1.413823
  N      -3.575883     -6.353851      2.656032
  C      -4.899763     -6.959395      2.393674
  C      -5.774819     -6.747916      3.606148
  N      -5.798969     -5.318183      3.979061
  Mo     -3.993863     -4.495511      4.076934
  N      -2.748122     -5.603237      5.162004
  C      -1.833592     -6.401044      4.322005
  C      -2.667218     -7.260746      3.394290
  H      -1.176612     -7.037392      4.927196
  H      -1.167531     -5.742141      3.738208
  H      -3.271750     -7.955385      3.992776
  H      -2.054097     -7.845588      2.689165
  H      -6.784400     -7.113009      3.374054
  H      -5.408350     -7.357174      4.452128
  H      -5.347663     -6.449436      1.531030
  H      -4.797611     -8.029029      2.145774
  H      -3.047602     -4.007581      0.300317
  H      -4.602098     -4.524169      0.939420
  H      -1.873762     -5.761815      1.568713
  H      -3.144163     -6.534470      0.575556
  C       1.066835      0.522945      1.114605
  C       0.089356     -0.559197      1.572123
  C      -1.023719     -0.935432      0.569717
  C      -1.925260      0.279340      0.297643
  C      -0.394130     -1.350108     -0.775257
  C      -1.842977     -2.193125      1.001149
  C      -2.515746     -2.380611      2.386269
  C      -1.443159     -2.522926      3.489686
  C      -3.487981     -1.223236      2.662797
  C      -7.187237     -2.879374      0.259411
  C      -7.123171     -3.793876      1.481286
  C      -8.425700     -3.938988      2.297097
  C      -8.920709     -2.565120      2.784067
  C      -9.534506     -4.539480      1.407799
  C      -8.248096     -4.961442      3.454251
  C      -7.128627     -4.898035      4.541284
  C      -7.542530     -5.880443      5.661238
  C      -7.058738     -3.514299      5.180804
  C      -0.575650     -2.955617     10.207924
  C      -1.202787     -3.502928      8.924668
  C      -0.494344     -4.722678      8.279562
  C      -0.522489     -5.928270      9.230476
  C       0.977916     -4.362883      7.997397
  C      -1.103982     -5.035649      6.880442
  C      -2.489669     -5.706610      6.637421
  C      -3.627189     -5.026610      7.400957
  C      -2.529115     -7.200043      7.025512
  H       0.557414      1.463936      0.869461
  H       1.786240      0.744541      1.913906
  H       1.643257      0.212848      0.234311
  H       0.659307     -1.468382      1.820881
  H      -0.380817     -0.220392      2.506207
  H      -2.784538     -0.001564     -0.329167
  H      -2.306585      0.737568      1.217993
  H      -1.364934      1.052080     -0.243630
  H       0.326280     -2.169900     -0.643688
  H       0.129071     -0.507629     -1.244145
  H      -1.169714     -1.690035     -1.477674
  H      -2.639092     -2.258333      0.243212
  H      -1.185868     -3.065459      0.847582
  H      -1.094626     -1.553710      3.862459
  H      -0.575001     -3.070554      3.095397
  H      -1.805795     -3.111242      4.342104
  H      -4.188811     -1.493786      3.458475
  H      -2.957081     -0.306901      2.949528
  H      -4.090830     -1.010730      1.770811
  H      -6.218165     -2.875360     -0.262194
  H      -7.947027     -3.207273     -0.464625
  H      -7.412696     -1.839693      0.535211
  H      -6.322445     -3.438481      2.150149
  H      -6.820656     -4.805869      1.157673
  H      -9.284694     -1.969190      1.935346
  H      -9.760493     -2.680822      3.484991
  H      -8.136638     -1.979846      3.282252
  H     -10.451381     -4.707890      1.993131
  H      -9.222639     -5.506337      0.982055
  H      -9.791931     -3.867103      0.578478
  H      -8.198878     -5.956848      2.984326
  H      -9.197091     -4.964401      4.016687
  H      -6.737983     -5.974327      6.404426
  H      -7.786284     -6.881259      5.281362
  H      -8.436236     -5.493593      6.169228
  H      -8.075366     -3.185409      5.433924
  H      -6.478216     -3.557603      6.111482
  H      -6.605939     -2.763902      4.522380
  H      -0.510979     -3.724309     10.992011
  H       0.435028     -2.558200     10.042168
  H      -1.189259     -2.135119     10.607899
  H      -1.243873     -2.695608      8.171032
  H      -2.245971     -3.772228      9.142502
  H      -0.129235     -6.830705      8.739364
  H      -1.538536     -6.147149      9.591205
  H       0.103601     -5.737380     10.113141
  H       1.502158     -5.210652      7.530257
  H       1.513486     -4.111070      8.922344
  H       1.050915     -3.500407      7.315311
  H      -0.362180     -5.656326      6.350938
  H      -1.135843     -4.076844      6.334946
  H      -3.580904     -5.305228      8.462153
  H      -3.567402     -3.937503      7.337649
  H      -4.599836     -5.358263      7.006212
  H      -3.463778     -7.649057      6.659235
  H      -1.684495     -7.775625      6.626794
  H      -2.506765     -7.308354      8.114570
  N      -4.219919     -3.092722      5.124252
  N      -4.263391     -2.055223      5.904562
  H      -4.068974     -1.132667      5.520840
  H      -4.675228     -2.130585      6.833454
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5716.057522530799
  N      -3.273138     -3.712952      2.410251
  C      -3.495980     -4.487465      1.185137
  C      -2.953854     -5.882113      1.424412
  N      -3.584231     -6.388141      2.662681
  C      -4.912391     -6.981985      2.394455
  C      -5.788998     -6.764482      3.604853
  N      -5.796397     -5.335898      3.981858
  Mo     -3.985465     -4.522761      4.079515
  N      -2.742490     -5.632668      5.164425
  C      -1.840678     -6.445550      4.326187
  C      -2.686445     -7.301408      3.406961
  H      -1.190158     -7.085929      4.934295
  H      -1.170331     -5.795870      3.736750
  H      -3.298450     -7.984989      4.010951
  H      -2.080239     -7.898414      2.705285
  H      -6.802489     -7.115605      3.367675
  H      -5.433819     -7.380419      4.450542
  H      -5.353050     -6.465196      1.531698
  H      -4.817953     -8.052246      2.143637
  H      -3.000433     -4.051183      0.314112
  H      -4.570690     -4.534047      0.942725
  H      -1.868589     -5.820630      1.583667
  H      -3.148774     -6.568790      0.582578
  C       1.017755      0.586837      1.084264
  C       0.065785     -0.517175      1.552539
  C      -1.051705     -0.914360      0.560290
  C      -1.982565      0.283251      0.298374
  C      -0.426297     -1.313101     -0.792588
  C      -1.842608     -2.190971      0.998169
  C      -2.507374     -2.391453      2.386915
  C      -1.429919     -2.496379      3.490658
  C      -3.508538     -1.257443      2.660199
  C      -7.134887     -2.899379      0.248374
  C      -7.091282     -3.810765      1.472875
  C      -8.391257     -3.911938      2.298119
  C      -8.837340     -2.523260      2.785445
  C      -9.522704     -4.475657      1.416805
  C      -8.242494     -4.935868      3.458993
  C      -7.120792     -4.896524      4.544167
  C      -7.544120     -5.873501      5.665164
  C      -7.034663     -3.515415      5.184582
  C      -0.606948     -2.949082     10.205391
  C      -1.217933     -3.504693      8.917218
  C      -0.503391     -4.729896      8.287586
  C      -0.542569     -5.929715      9.245968
  C       0.970966     -4.371978      8.017211
  C      -1.099953     -5.054006      6.885578
  C      -2.483469     -5.727335      6.640003
  C      -3.625325     -5.042808      7.395438
  C      -2.522022     -7.218156      7.039045
  H       0.485640      1.518827      0.844199
  H       1.743031      0.821667      1.877296
  H       1.592560      0.289954      0.196829
  H       0.657790     -1.415881      1.795922
  H      -0.404038     -0.190145      2.491871
  H      -2.845246     -0.014971     -0.318116
  H      -2.362570      0.732934      1.224142
  H      -1.443974      1.068504     -0.251503
  H       0.314896     -2.117910     -0.668696
  H       0.074087     -0.457874     -1.267831
  H      -1.203442     -1.669187     -1.487238
  H      -2.640528     -2.271758      0.242128
  H      -1.166124     -3.049634      0.843802
  H      -1.098252     -1.514528      3.847365
  H      -0.551842     -3.034934      3.104946
  H      -1.790025     -3.073918      4.351497
  H      -4.203151     -1.539744      3.460619
  H      -2.995313     -0.327915      2.942114
  H      -4.118720     -1.058989      1.766586
  H      -6.172320     -2.924893     -0.282410
  H      -7.907260     -3.205367     -0.467059
  H      -7.327072     -1.855940      0.523484
  H      -6.278075     -3.479832      2.134155
  H      -6.823112     -4.829115      1.150630
  H      -9.189704     -1.916382      1.939452
  H      -9.673336     -2.612445      3.494877
  H      -8.031633     -1.964375      3.275499
  H     -10.440177     -4.613401      2.007950
  H      -9.245498     -5.451359      0.990943
  H      -9.762094     -3.796075      0.588087
  H      -8.223321     -5.933835      2.993562
  H      -9.189443     -4.909093      4.023104
  H      -6.738125     -5.977838      6.405883
  H      -7.800280     -6.870554      5.284604
  H      -8.431412     -5.477056      6.175901
  H      -8.046713     -3.176415      5.437071
  H      -6.455252     -3.567279      6.116481
  H      -6.574307     -2.770114      4.527713
  H      -0.556695     -3.712287     10.996234
  H       0.408123     -2.556295     10.050814
  H      -1.222276     -2.122368     10.590479
  H      -1.248676     -2.701331      8.158682
  H      -2.264493     -3.772056      9.123926
  H      -0.146049     -6.836947      8.764147
  H      -1.562691     -6.145236      9.598058
  H       0.074954     -5.733697     10.133707
  H       1.499438     -5.223697      7.560384
  H       1.497458     -4.113697      8.945225
  H       1.051105     -3.513466      7.330302
  H      -0.354170     -5.679565      6.366375
  H      -1.128050     -4.098837      6.332463
  H      -3.583903     -5.312947      8.457915
  H      -3.566147     -3.953601      7.323658
  H      -4.594508     -5.379060      6.999810
  H      -3.454007     -7.672287      6.672581
  H      -1.674475     -7.796769      6.649240
  H      -2.504582     -7.317159      8.129304
  N      -4.198117     -3.112844      5.121731
  N      -4.213700     -2.068763      5.896160
  H      -3.999748     -1.155913      5.502441
  H      -4.674646     -2.117493      6.804763
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5716.058231824847
  N      -3.244903     -3.731973      2.423717
  C      -3.470770     -4.502947      1.194725
  C      -2.954044     -5.907298      1.434438
  N      -3.600429     -6.412288      2.665560
  C      -4.930629     -6.994724      2.384673
  C      -5.813487     -6.776625      3.590517
  N      -5.806537     -5.351223      3.974655
  Mo     -3.992532     -4.543076      4.080909
  N      -2.755239     -5.655036      5.168474
  C      -1.861365     -6.481292      4.334996
  C      -2.715201     -7.332307      3.417944
  H      -1.219836     -7.126268      4.948086
  H      -1.183757     -5.840690      3.743911
  H      -3.336331     -8.005900      4.023722
  H      -2.112932     -7.940463      2.721845
  H      -6.829906     -7.112938      3.343833
  H      -5.472210     -7.402323      4.435070
  H      -5.361136     -6.468343      1.522426
  H      -4.841963     -8.063978      2.127119
  H      -2.957804     -4.076203      0.329417
  H      -4.543707     -4.529463      0.940686
  H      -1.869538     -5.863082      1.602920
  H      -3.151653     -6.586326      0.586930
  C       1.004131      0.608473      1.127743
  C       0.057985     -0.502990      1.584286
  C      -1.050211     -0.900855      0.584924
  C      -1.990222      0.290769      0.329745
  C      -0.414707     -1.285978     -0.766855
  C      -1.833400     -2.185729      1.010309
  C      -2.506986     -2.391087      2.393054
  C      -1.437462     -2.458046      3.506551
  C      -3.532098     -1.273968      2.642401
  C      -7.127256     -2.913213      0.236843
  C      -7.085352     -3.816018      1.469956
  C      -8.388134     -3.907003      2.292189
  C      -8.827069     -2.514228      2.776635
  C      -9.521836     -4.464462      1.408914
  C      -8.250375     -4.930614      3.455622
  C      -7.127069     -4.904028      4.539328
  C      -7.553172     -5.887147      5.653614
  C      -7.035679     -3.528548      5.188038
  C      -0.547545     -2.905479     10.146613
  C      -1.178633     -3.476481      8.874913
  C      -0.491443     -4.727492      8.269547
  C      -0.545779     -5.902395      9.255701
  C       0.987063     -4.401453      7.986526
  C      -1.099436     -5.072247      6.876203
  C      -2.490825     -5.735070      6.644530
  C      -3.625356     -5.034804      7.397174
  C      -2.538924     -7.220328      7.061708
  H       0.467285      1.538506      0.891046
  H       1.722935      0.842031      1.925393
  H       1.585294      0.320135      0.241169
  H       0.654165     -1.399306      1.824993
  H      -0.419498     -0.184719      2.522841
  H      -2.848026     -0.010880     -0.289123
  H      -2.376685      0.730930      1.257528
  H      -1.458504      1.083230     -0.214087
  H       0.330704     -2.087059     -0.645404
  H       0.082010     -0.425473     -1.232225
  H      -1.184472     -1.641134     -1.467616
  H      -2.621424     -2.268976      0.246766
  H      -1.147141     -3.037067      0.860212
  H      -1.130824     -1.462879      3.849247
  H      -0.544265     -2.983167      3.139993
  H      -1.801085     -3.025240      4.373450
  H      -4.232424     -1.558747      3.432839
  H      -3.037586     -0.334344      2.924510
  H      -4.129541     -1.089612      1.739671
  H      -6.163167     -2.941802     -0.291343
  H      -7.897501     -3.226283     -0.480139
  H      -7.323417     -1.866181      0.504791
  H      -6.272721     -3.480940      2.132134
  H      -6.817051     -4.838883      1.155666
  H      -9.179617     -1.907120      1.930775
  H      -9.660842     -2.597884      3.489406
  H      -8.017168     -1.958842      3.263783
  H     -10.441500     -4.595069      1.998045
  H      -9.250195     -5.442674      0.984869
  H      -9.755540     -3.783939      0.579483
  H      -8.245870     -5.929393      2.992051
  H      -9.196076     -4.890394      4.020763
  H      -6.745162     -5.999789      6.390312
  H      -7.812133     -6.879624      5.264152
  H      -8.437946     -5.494107      6.170464
  H      -8.046772     -3.190298      5.443386
  H      -6.456177     -3.588142      6.118680
  H      -6.574918     -2.779726      4.535490
  H      -0.509970     -3.650060     10.954682
  H       0.474626     -2.540096      9.978145
  H      -1.141101     -2.056453     10.514929
  H      -1.198182     -2.690548      8.099293
  H      -2.227763     -3.717830      9.093671
  H      -0.168606     -6.826602      8.793876
  H      -1.566685     -6.091365      9.616699
  H       0.079718     -5.696842     10.135897
  H       1.498132     -5.270944      7.546907
  H       1.522051     -4.131705      8.906945
  H       1.079285     -3.560623      7.281325
  H      -0.363763     -5.716801      6.367446
  H      -1.117083     -4.128618      6.304963
  H      -3.581796     -5.291706      8.462630
  H      -3.558278     -3.948003      7.311273
  H      -4.598178     -5.370150      7.010121
  H      -3.472858     -7.674119      6.699324
  H      -1.694290     -7.809572      6.682237
  H      -2.524457     -7.305099      8.153165
  N      -4.198397     -3.133210      5.120355
  N      -4.192035     -2.086333      5.892587
  H      -3.964281     -1.178799      5.489751
  H      -4.708438     -2.117170      6.772709
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5716.058797221810
  N      -3.207594     -3.746068      2.452999
  C      -3.434047     -4.505402      1.215239
  C      -2.942631     -5.920374      1.449468
  N      -3.606083     -6.429193      2.670229
  C      -4.938911     -6.994799      2.371829
  C      -5.831183     -6.780423      3.571148
  N      -5.807650     -5.361525      3.971587
  Mo     -3.988654     -4.564586      4.092399
  N      -2.761544     -5.685888      5.179033
  C      -1.874716     -6.521933      4.348079
  C      -2.735981     -7.360906      3.426148
  H      -1.244533     -7.175900      4.962957
  H      -1.187026     -5.889330      3.760066
  H      -3.368563     -8.026485      4.028790
  H      -2.138381     -7.977364      2.733309
  H      -6.850348     -7.097010      3.309573
  H      -5.508117     -7.422946      4.410300
  H      -5.354931     -6.453200      1.512050
  H      -4.858834     -8.061338      2.102264
  H      -2.901357     -4.081993      0.358568
  H      -4.503926     -4.510584      0.946730
  H      -1.859252     -5.894995      1.628128
  H      -3.141641     -6.587433      0.593423
  C       0.971308      0.671339      1.084548
  C       0.047141     -0.449614      1.572935
  C      -1.061464     -0.891089      0.587241
  C      -2.027817      0.276096      0.313133
  C      -0.424989     -1.285959     -0.761962
  C      -1.820586     -2.187995      1.036274
  C      -2.496676     -2.390567      2.419514
  C      -1.436180     -2.429002      3.541689
  C      -3.546426     -1.292120      2.649845
  C      -7.102567     -2.903384      0.235587
  C      -7.066997     -3.807120      1.467730
  C      -8.372827     -3.890235      2.286966
  C      -8.802457     -2.494229      2.773499
  C      -9.510144     -4.437298      1.400584
  C      -8.247046     -4.917613      3.449034
  C      -7.126122     -4.906325      4.536339
  C      -7.564684     -5.896634      5.640389
  C      -7.028473     -3.536943      5.197085
  C      -0.532650     -2.880836     10.106923
  C      -1.166553     -3.469426      8.845191
  C      -0.491010     -4.737953      8.267651
  C      -0.559487     -5.890803      9.276786
  C       0.991293     -4.432208      7.983620
  C      -1.099781     -5.102442      6.879627
  C      -2.495067     -5.759136      6.655619
  C      -3.624032     -5.051885      7.409601
  C      -2.547881     -7.241699      7.081881
  H       0.415328      1.585273      0.828958
  H       1.691496      0.936759      1.874638
  H       1.553554      0.375575      0.200570
  H       0.661409     -1.329045      1.831305
  H      -0.430821     -0.120017      2.507530
  H      -2.885197     -0.056936     -0.293363
  H      -2.416318      0.726812      1.234866
  H      -1.516313      1.069557     -0.251643
  H       0.336929     -2.069953     -0.629025
  H       0.053681     -0.422817     -1.245620
  H      -1.192259     -1.668734     -1.453540
  H      -2.604321     -2.298330      0.270438
  H      -1.116179     -3.026758      0.900493
  H      -1.151001     -1.424841      3.873387
  H      -0.530785     -2.942875      3.191795
  H      -1.802340     -2.986502      4.412623
  H      -4.247555     -1.581461      3.437692
  H      -3.070470     -0.341989      2.927594
  H      -4.138479     -1.123957      1.740938
  H      -6.137084     -2.935693     -0.291164
  H      -7.872822     -3.213018     -0.483865
  H      -7.296535     -1.855528      0.505196
  H      -6.253785     -3.475622      2.132012
  H      -6.802232     -4.831653      1.153116
  H      -9.154284     -1.884315      1.929657
  H      -9.634275     -2.572684      3.489469
  H      -7.986931     -1.944139      3.258841
  H     -10.432261     -4.561811      1.988072
  H      -9.245498     -5.417185      0.974603
  H      -9.737614     -3.752935      0.573056
  H      -8.253522     -5.915828      2.983588
  H      -9.194144     -4.867575      4.012290
  H      -6.758885     -6.021473      6.377921
  H      -7.827427     -6.883494      5.239395
  H      -8.449751     -5.504714      6.159486
  H      -8.039623     -3.195825      5.452018
  H      -6.452987     -3.607146      6.128912
  H      -6.561852     -2.785011      4.551797
  H      -0.507959     -3.607940     10.930044
  H       0.494323     -2.532620      9.935419
  H      -1.115638     -2.017168     10.454428
  H      -1.174582     -2.699715      8.054658
  H      -2.218395     -3.694511      9.065004
  H      -0.190252     -6.826881      8.835702
  H      -1.582661     -6.062551      9.636982
  H       0.064820     -5.673429     10.154774
  H       1.494296     -5.313959      7.562639
  H       1.526391     -4.150268      8.900370
  H       1.094273     -3.606526      7.263694
  H      -0.368918     -5.760277      6.382708
  H      -1.109478     -4.168798      6.293776
  H      -3.575975     -5.303219      8.476442
  H      -3.553235     -3.966713      7.317638
  H      -4.600395     -5.385737      7.029491
  H      -3.481170     -7.696245      6.718626
  H      -1.702992     -7.835367      6.711347
  H      -2.538573     -7.319171      8.173776
  N      -4.179911     -3.156048      5.134729
  N      -4.149662     -2.106310      5.909422
  H      -3.925317     -1.206880      5.491741
  H      -4.720661     -2.121716      6.756600
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5716.059355594276
  N      -3.179486     -3.769172      2.459649
  C      -3.407412     -4.525387      1.218635
  C      -2.936825     -5.946156      1.454691
  N      -3.612543     -6.450516      2.671161
  C      -4.949577     -7.000593      2.363128
  C      -5.847803     -6.783812      3.558386
  N      -5.807115     -5.368665      3.971498
  Mo     -3.982252     -4.585635      4.092532
  N      -2.762064     -5.711320      5.178865
  C      -1.883464     -6.559801      4.351850
  C      -2.754679     -7.390554      3.430739
  H      -1.263205     -7.221053      4.969024
  H      -1.186973     -5.938060      3.762516
  H      -3.396909     -8.045277      4.035292
  H      -2.164968     -8.018285      2.741295
  H      -6.869422     -7.082554      3.285742
  H      -5.540604     -7.440871      4.392605
  H      -5.352761     -6.447639      1.504479
  H      -4.879926     -8.066108      2.086342
  H      -2.859646     -4.111196      0.366783
  H      -4.474615     -4.514772      0.938976
  H      -1.853888     -5.936569      1.638195
  H      -3.139367     -6.607726      0.595351
  C       0.940822      0.692873      1.109179
  C       0.024370     -0.434807      1.587740
  C      -1.071227     -0.884352      0.595104
  C      -2.047636      0.273267      0.318534
  C      -0.423469     -1.272573     -0.750035
  C      -1.819071     -2.188880      1.037810
  C      -2.498675     -2.398147      2.418546
  C      -1.440505     -2.407116      3.543400
  C      -3.573846     -1.320594      2.639606
  C      -7.076811     -2.912502      0.232929
  C      -7.053094     -3.813608      1.468081
  C      -8.357206     -3.872861      2.292810
  C      -8.759361     -2.467035      2.777315
  C      -9.508007     -4.403029      1.412680
  C      -8.245051     -4.899170      3.458471
  C      -7.120957     -4.902970      4.542823
  C      -7.568623     -5.893044      5.645374
  C      -7.009258     -3.535228      5.208357
  C      -0.556367     -2.859062     10.079765
  C      -1.180427     -3.462742      8.820256
  C      -0.493528     -4.732123      8.255579
  C      -0.559004     -5.879218      9.273168
  C       0.989032     -4.420977      7.971574
  C      -1.098573     -5.109870      6.870127
  C      -2.491115     -5.774910      6.655274
  C      -3.620646     -5.073439      7.414034
  C      -2.530474     -7.256394      7.088925
  H       0.378773      1.601161      0.849071
  H       1.648183      0.963534      1.905286
  H       1.534155      0.402092      0.231836
  H       0.643637     -1.308986      1.850057
  H      -0.462899     -0.108563      2.518439
  H      -2.898545     -0.069097     -0.289645
  H      -2.443833      0.720862      1.238559
  H      -1.543958      1.071176     -0.244396
  H       0.342819     -2.051360     -0.614000
  H       0.051345     -0.405876     -1.227921
  H      -1.182118     -1.659210     -1.447094
  H      -2.595809     -2.306439      0.267062
  H      -1.103193     -3.018699      0.905331
  H      -1.171220     -1.393148      3.858883
  H      -0.526161     -2.913111      3.204963
  H      -1.804253     -2.952521      4.423680
  H      -4.266591     -1.616696      3.437393
  H      -3.114676     -0.357726      2.904503
  H      -4.174028     -1.173101      1.729228
  H      -6.113683     -2.961496     -0.297624
  H      -7.853960     -3.211679     -0.483950
  H      -7.253668     -1.860808      0.501194
  H      -6.233317     -3.492039      2.129021
  H      -6.805405     -4.843315      1.155495
  H      -9.109216     -1.854908      1.934070
  H      -9.585251     -2.527991      3.502401
  H      -7.929676     -1.928038      3.252360
  H     -10.429821     -4.509522      2.005064
  H      -9.262854     -5.389579      0.988344
  H      -9.726811     -3.716718      0.583672
  H      -8.270242     -5.899671      2.996369
  H      -9.189713     -4.830707      4.024595
  H      -6.761740     -6.029208      6.380534
  H      -7.841670     -6.876596      5.241228
  H      -8.449196     -5.494611      6.168904
  H      -8.017333     -3.187903      5.470015
  H      -6.428438     -3.611109      6.137403
  H      -6.542669     -2.784743      4.561226
  H      -0.531230     -3.578954     10.909968
  H       0.469524     -2.505511      9.909601
  H      -1.146650     -1.995345     10.416725
  H      -1.189810     -2.699192      8.022778
  H      -2.232329     -3.693114      9.038057
  H      -0.179999     -6.816096      8.840408
  H      -1.583969     -6.056270      9.629383
  H       0.058843     -5.651466     10.152993
  H       1.497788     -5.303421      7.556892
  H       1.521043     -4.131403      8.887718
  H       1.089736     -3.598317      7.246481
  H      -0.364486     -5.768394      6.377001
  H      -1.113825     -4.180021      6.277384
  H      -3.561966     -5.321217      8.482184
  H      -3.559280     -3.987727      7.317191
  H      -4.599035     -5.415376      7.042902
  H      -3.458810     -7.721868      6.725458
  H      -1.678124     -7.843506      6.724627
  H      -2.523709     -7.328781      8.181711
  N      -4.156616     -3.171130      5.126630
  N      -4.103668     -2.113969      5.896705
  H      -3.872886     -1.221762      5.460451
  H      -4.724201     -2.103276      6.705721
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5716.059876370055
  N      -3.154519     -3.789286      2.463816
  C      -3.381489     -4.543757      1.221080
  C      -2.926553     -5.967015      1.460892
  N      -3.612146     -6.465948      2.673368
  C      -4.951326     -7.003709      2.356180
  C      -5.855736     -6.785095      3.546425
  N      -5.803595     -5.373376      3.970049
  Mo     -3.974258     -4.602380      4.092652
  N      -2.762274     -5.731345      5.179993
  C      -1.888523     -6.589051      4.358711
  C      -2.765536     -7.412365      3.435947
  H      -1.277847     -7.256750      4.978254
  H      -1.183570     -5.975630      3.770386
  H      -3.416776     -8.058067      4.040575
  H      -2.181957     -8.048846      2.749585
  H      -6.877890     -7.070099      3.262472
  H      -5.562473     -7.453629      4.377079
  H      -5.342347     -6.442247      1.497376
  H      -4.889696     -8.068638      2.074370
  H      -2.819263     -4.138972      0.375014
  H      -4.445463     -4.520534      0.929238
  H      -1.844312     -5.968973      1.648469
  H      -3.131023     -6.625920      0.599798
  C       0.893077      0.738994      1.095963
  C      -0.001882     -0.403077      1.581991
  C      -1.082905     -0.883999      0.589079
  C      -2.081972      0.250571      0.296833
  C      -0.422078     -1.271569     -0.749140
  C      -1.808815     -2.198945      1.038556
  C      -2.500457     -2.405735      2.412846
  C      -1.452399     -2.380918      3.545974
  C      -3.594208     -1.343098      2.608164
  C      -7.041347     -2.909512      0.242190
  C      -7.032806     -3.811544      1.477192
  C      -8.335038     -3.847173      2.305047
  C      -8.704879     -2.435440      2.795808
  C      -9.498283     -4.349210      1.426331
  C      -8.240114     -4.879182      3.466959
  C      -7.114313     -4.906942      4.548525
  C      -7.567077     -5.907305      5.638973
  C      -6.990057     -3.549382      5.230360
  C      -0.568246     -2.854564     10.079987
  C      -1.188682     -3.459751      8.818549
  C      -0.502184     -4.733276      8.257998
  C      -0.573742     -5.880624      9.276529
  C       0.982460     -4.427246      7.977923
  C      -1.103214     -5.113118      6.870953
  C      -2.493072     -5.784663      6.657180
  C      -3.629435     -5.088103      7.408831
  C      -2.523447     -7.264791      7.098239
  H       0.312346      1.631709      0.822083
  H       1.589400      1.033404      1.893215
  H       1.497796      0.451696      0.225770
  H       0.633726     -1.261974      1.857088
  H      -0.499313     -0.076177      2.506727
  H      -2.924718     -0.117825     -0.307723
  H      -2.488518      0.701450      1.210593
  H      -1.595175      1.052964     -0.274974
  H       0.357186     -2.035534     -0.602534
  H       0.039464     -0.399818     -1.231883
  H      -1.170151     -1.677653     -1.446722
  H      -2.573265     -2.339814      0.259610
  H      -1.075173     -3.015642      0.923764
  H      -1.199357     -1.355397      3.840473
  H      -0.528764     -2.881495      3.225473
  H      -1.813107     -2.911194      4.436499
  H      -4.290110     -1.637614      3.400331
  H      -3.152853     -0.370365      2.864889
  H      -4.183262     -1.216951      1.690235
  H      -6.081255     -2.976649     -0.290936
  H      -7.825245     -3.193307     -0.473467
  H      -7.197716     -1.855077      0.511250
  H      -6.207466     -3.504760      2.137122
  H      -6.804066     -4.844966      1.163875
  H      -9.048884     -1.814751      1.956503
  H      -9.525262     -2.480480      3.527892
  H      -7.860395     -1.914604      3.264161
  H     -10.420167     -4.438610      2.020986
  H      -9.275411     -5.338548      0.997587
  H      -9.704256     -3.655214      0.600504
  H      -8.284467     -5.877093      3.002082
  H      -9.181844     -4.794997      4.034985
  H      -6.759663     -6.059293      6.370277
  H      -7.848282     -6.883417      5.222933
  H      -8.442828     -5.509483      6.169312
  H      -7.993792     -3.199918      5.504246
  H      -6.401242     -3.639018      6.153311
  H      -6.526656     -2.795225      4.586507
  H      -0.548024     -3.572974     10.912774
  H       0.459299     -2.503415      9.912681
  H      -1.158251     -1.987419     10.413081
  H      -1.193058     -2.697529      8.018524
  H      -2.242015     -3.687038      9.033429
  H      -0.189007     -6.817621      8.846457
  H      -1.601673     -6.059204      9.625506
  H       0.036695     -5.651823     10.161357
  H       1.490366     -5.312207      7.564311
  H       1.512008     -4.140055      8.896166
  H       1.088033     -3.603966      7.252938
  H      -0.366517     -5.771127      6.378660
  H      -1.120590     -4.183466      6.276408
  H      -3.569302     -5.329017      8.477398
  H      -3.579949     -4.001902      7.305362
  H      -4.603556     -5.441397      7.039595
  H      -3.442678     -7.741076      6.726585
  H      -1.660690     -7.845131      6.748391
  H      -2.529075     -7.331593      8.191192
  N      -4.139033     -3.186329      5.121576
  N      -4.069877     -2.127311      5.895260
  H      -3.850977     -1.240415      5.439723
  H      -4.736597     -2.097809      6.666700
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5716.060378774310
  N      -3.133809     -3.810111      2.467502
  C      -3.352238     -4.563260      1.222463
  C      -2.910071     -5.988325      1.467374
  N      -3.607236     -6.480788      2.675472
  C      -4.949540     -7.003987      2.346785
  C      -5.860747     -6.785520      3.531546
  N      -5.798347     -5.378111      3.969724
  Mo     -3.963005     -4.622488      4.094960
  N      -2.764166     -5.760597      5.184647
  C      -1.894505     -6.627121      4.369447
  C      -2.775620     -7.437979      3.439712
  H      -1.296637     -7.303970      4.990940
  H      -1.177854     -6.022073      3.786264
  H      -3.438934     -8.074974      4.040455
  H      -2.198399     -8.081764      2.755199
  H      -6.883014     -7.056359      3.234394
  H      -5.582434     -7.466375      4.357253
  H      -5.327307     -6.432647      1.488814
  H      -4.896889     -8.067535      2.058357
  H      -2.773821     -4.165051      0.384361
  H      -4.411627     -4.530637      0.914346
  H      -1.828940     -5.999888      1.660727
  H      -3.114066     -6.646557      0.605511
  C       0.839208      0.787197      1.086654
  C      -0.035275     -0.366254      1.582239
  C      -1.098335     -0.881025      0.587935
  C      -2.117747      0.228672      0.272933
  C      -0.419782     -1.270685     -0.740974
  C      -1.802217     -2.205010      1.044395
  C      -2.506701     -2.415533      2.412455
  C      -1.469005     -2.364555      3.552337
  C      -3.619436     -1.369716      2.593311
  C      -7.000269     -2.891045      0.259327
  C      -7.009821     -3.803082      1.486047
  C      -8.310241     -3.819029      2.316725
  C      -8.648861     -2.404139      2.819312
  C      -9.485064     -4.290090      1.437002
  C      -8.231968     -4.861063      3.470281
  C      -7.107927     -4.914246      4.552708
  C      -7.568784     -5.928961      5.624900
  C      -6.973650     -3.569048      5.256784
  C      -0.574087     -2.827446     10.045609
  C      -1.190184     -3.449039      8.790329
  C      -0.509035     -4.735894      8.256059
  C      -0.593058     -5.865149      9.292877
  C       0.979130     -4.443797      7.980894
  C      -1.106000     -5.132832      6.871960
  C      -2.496684     -5.804631      6.663086
  C      -3.634044     -5.105030      7.408975
  C      -2.526711     -7.283162      7.111495
  H       0.240405      1.661755      0.795516
  H       1.522630      1.108778      1.885157
  H       1.456754      0.500553      0.224777
  H       0.615547     -1.207932      1.873093
  H      -0.544111     -0.035487      2.499839
  H      -2.949949     -0.167566     -0.328202
  H      -2.536481      0.687867      1.177084
  H      -1.645948      1.031186     -0.310090
  H       0.371615     -2.018704     -0.580375
  H       0.029799     -0.395777     -1.228559
  H      -1.154156     -1.697498     -1.440675
  H      -2.552939     -2.368894      0.257108
  H      -1.051068     -3.007573      0.945478
  H      -1.227005     -1.331366      3.828356
  H      -0.538753     -2.863387      3.247270
  H      -1.825794     -2.880406      4.452036
  H      -4.312358     -1.667046      3.386833
  H      -3.196135     -0.387843      2.840716
  H      -4.206364     -1.263734      1.672298
  H      -6.043965     -2.976685     -0.277314
  H      -7.792444     -3.150047     -0.455807
  H      -7.130218     -1.836040      0.536490
  H      -6.178572     -3.518751      2.147030
  H      -6.802451     -4.837570      1.164224
  H      -8.986412     -1.772307      1.985850
  H      -9.464039     -2.436129      3.557413
  H      -7.790195     -1.902439      3.282939
  H     -10.407136     -4.366419      2.032921
  H      -9.283117     -5.279474      0.999075
  H      -9.678408     -3.585268      0.617676
  H      -8.289845     -5.854503      2.997985
  H      -9.172719     -4.766957      4.037987
  H      -6.764591     -6.099065      6.355976
  H      -7.856475     -6.896241      5.192958
  H      -8.442430     -5.532451      6.158899
  H      -7.973160     -3.219335      5.545418
  H      -6.375344     -3.675616      6.172036
  H      -6.515112     -2.807957      4.618258
  H      -0.564987     -3.531366     10.890529
  H       0.457101     -2.486676      9.879884
  H      -1.160059     -1.950950     10.359618
  H      -1.182997     -2.701288      7.977346
  H      -2.246717     -3.665127      9.000753
  H      -0.205045     -6.809204      8.882568
  H      -1.624423     -6.036253      9.634419
  H       0.009083     -5.622357     10.179740
  H       1.483476     -5.338222      7.584671
  H       1.504482     -4.146185      8.898226
  H       1.094722     -3.632668      7.244235
  H      -0.370580     -5.798517      6.389185
  H      -1.119736     -4.211114      6.265740
  H      -3.571514     -5.337219      8.479038
  H      -3.591404     -4.019666      7.298053
  H      -4.606887     -5.465639      7.043646
  H      -3.438199     -7.765538      6.729149
  H      -1.655582     -7.860556      6.777711
  H      -2.547759     -7.344606      8.204400
  N      -4.121186     -3.204359      5.117447
  N      -4.041961     -2.141004      5.890999
  H      -3.835829     -1.259072      5.413531
  H      -4.748205     -2.088072      6.625219
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5716.060799643502
  N      -3.113627     -3.836345      2.467377
  C      -3.317390     -4.593173      1.222947
  C      -2.888006     -6.019858      1.480163
  N      -3.600776     -6.499927      2.683967
  C      -4.946825     -7.008472      2.343947
  C      -5.863946     -6.785812      3.523420
  N      -5.791584     -5.380784      3.970660
  Mo     -3.949561     -4.641435      4.098037
  N      -2.766384     -5.789177      5.195951
  C      -1.903294     -6.670196      4.389120
  C      -2.788784     -7.469342      3.454310
  H      -1.320549     -7.354914      5.016587
  H      -1.173156     -6.077224      3.810402
  H      -3.466486     -8.094979      4.051190
  H      -2.217795     -8.122385      2.773201
  H      -6.886791     -7.044369      3.215992
  H      -5.600258     -7.472784      4.348590
  H      -5.312775     -6.430545      1.485143
  H      -4.902333     -8.071763      2.052637
  H      -2.720940     -4.202430      0.394170
  H      -4.370939     -4.553882      0.895589
  H      -1.808950     -6.038590      1.683928
  H      -3.088955     -6.682668      0.620987
  C       0.757607      0.853568      1.084508
  C      -0.087240     -0.321124      1.583669
  C      -1.120925     -0.879628      0.582618
  C      -2.169616      0.195281      0.239188
  C      -0.412751     -1.264894     -0.732104
  C      -1.792627     -2.217526      1.046816
  C      -2.510267     -2.431877      2.408019
  C      -1.483297     -2.353982      3.555194
  C      -3.640646     -1.402242      2.571893
  C      -6.963893     -2.858313      0.267884
  C      -6.984823     -3.781023      1.486064
  C      -8.284225     -3.784806      2.318871
  C      -8.602079     -2.368550      2.831801
  C      -9.466994     -4.232971      1.436991
  C      -8.219375     -4.836383      3.464281
  C      -7.100770     -4.912277      4.551246
  C      -7.575883     -5.934676      5.609017
  C      -6.956819     -3.576403      5.271992
  C      -0.565840     -2.818609     10.024966
  C      -1.180298     -3.449308      8.773784
  C      -0.505984     -4.746453      8.256094
  C      -0.599533     -5.863273      9.305097
  C       0.984502     -4.466804      7.981293
  C      -1.103963     -5.154109      6.875775
  C      -2.497799     -5.821768      6.675667
  C      -3.631878     -5.111082      7.415232
  C      -2.533114     -7.295905      7.137401
  H       0.134325      1.703898      0.772213
  H       1.418675      1.208852      1.887450
  H       1.396701      0.575418      0.236033
  H       0.585343     -1.139064      1.893391
  H      -0.617291      0.005391      2.490407
  H      -2.984313     -0.235027     -0.362178
  H      -2.609984      0.658035      1.131113
  H      -1.716460      1.002341     -0.353164
  H       0.399870     -1.985738     -0.551552
  H       0.015371     -0.382110     -1.225921
  H      -1.124229     -1.723780     -1.435198
  H      -2.526903     -2.411803      0.250570
  H      -1.018944     -3.001125      0.968852
  H      -1.248044     -1.314763      3.812791
  H      -0.548564     -2.854105      3.265103
  H      -1.837808     -2.855141      4.463603
  H      -4.332056     -1.701432      3.366527
  H      -3.235911     -0.409706      2.808746
  H      -4.226014     -1.317707      1.647208
  H      -6.010951     -2.957582     -0.272770
  H      -7.764077     -3.096843     -0.445804
  H      -7.071723     -1.802722      0.552694
  H      -6.148216     -3.515557      2.148749
  H      -6.793452     -4.816101      1.155369
  H      -8.935253     -1.727817      2.003365
  H      -9.413689     -2.393339      3.573755
  H      -7.733948     -1.879870      3.292821
  H     -10.389837     -4.301545      2.032707
  H      -9.278992     -5.221520      0.990685
  H      -9.651187     -3.519259      0.623353
  H      -8.285641     -5.825832      2.984249
  H      -9.160964     -4.736345      4.029656
  H      -6.779225     -6.121285      6.344426
  H      -7.871199     -6.894461      5.165464
  H      -8.448838     -5.533151      6.140927
  H      -7.952341     -3.221592      5.569050
  H      -6.354455     -3.699320      6.182661
  H      -6.496776     -2.812261      4.638643
  H      -0.564915     -3.513662     10.877197
  H       0.468302     -2.486344      9.860441
  H      -1.147630     -1.935521     10.327416
  H      -1.164578     -2.711069      7.952510
  H      -2.239446     -3.656052      8.980882
  H      -0.210029     -6.812375      8.908387
  H      -1.633125     -6.028643      9.642159
  H      -0.002549     -5.611113     10.192879
  H       1.483595     -5.368625      7.595798
  H       1.509662     -4.163293      8.896788
  H       1.107044     -3.664367      7.236452
  H      -0.372857     -5.827885      6.398679
  H      -1.114313     -4.238751      6.260221
  H      -3.565785     -5.328925      8.488467
  H      -3.592325     -4.027391      7.291124
  H      -4.605346     -5.479029      7.057295
  H      -3.440541     -7.782357      6.750051
  H      -1.657930     -7.875750      6.818582
  H      -2.565515     -7.346699      8.230833
  N      -4.103400     -3.220541      5.114247
  N      -4.019551     -2.154063      5.887384
  H      -3.826705     -1.280280      5.388383
  H      -4.767327     -2.079804      6.581949
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5716.061096465484
  N      -3.102782     -3.863350      2.471507
  C      -3.287723     -4.622828      1.227337
  C      -2.870684     -6.051472      1.496427
  N      -3.600603     -6.520222      2.693654
  C      -4.950713     -7.011909      2.341299
  C      -5.871661     -6.787107      3.516167
  N      -5.789375     -5.385838      3.973346
  Mo     -3.941908     -4.663492      4.103719
  N      -2.774965     -5.822612      5.209386
  C      -1.920161     -6.718548      4.410161
  C      -2.810456     -7.504067      3.469795
  H      -1.353978     -7.410941      5.044356
  H      -1.175639     -6.138553      3.837017
  H      -3.502984     -8.118593      4.060990
  H      -2.245507     -8.165277      2.791409
  H      -6.895263     -7.033352      3.200025
  H      -5.621224     -7.478845      4.340483
  H      -5.306735     -6.426495      1.483358
  H      -4.914507     -8.074045      2.045467
  H      -2.671110     -4.237481      0.410346
  H      -4.334336     -4.577415      0.878124
  H      -1.794457     -6.075703      1.714014
  H      -3.066341     -6.718481      0.639421
  C       0.647648      0.927921      1.095730
  C      -0.171785     -0.264226      1.595747
  C      -1.161512     -0.874630      0.581036
  C      -2.235426      0.159094      0.192708
  C      -0.408209     -1.258663     -0.708254
  C      -1.798353     -2.226135      1.053785
  C      -2.526040     -2.447786      2.409905
  C      -1.507277     -2.343171      3.561355
  C      -3.676924     -1.438859      2.560663
  C      -6.884685     -2.837383      0.280519
  C      -6.935687     -3.770136      1.489549
  C      -8.240992     -3.750544      2.314113
  C      -8.533004     -2.330571      2.833878
  C      -9.427397     -4.169017      1.422097
  C      -8.204414     -4.810146      3.453130
  C      -7.097126     -4.908419      4.549106
  C      -7.590823     -5.933665      5.595796
  C      -6.942913     -3.579822      5.282536
  C      -0.529198     -2.802803      9.986435
  C      -1.152925     -3.444033      8.745566
  C      -0.499377     -4.759613      8.250485
  C      -0.608006     -5.854795      9.318858
  C       0.994107     -4.506225      7.971016
  C      -1.104191     -5.182336      6.877715
  C      -2.502686     -5.843752      6.689655
  C      -3.632695     -5.120108      7.423319
  C      -2.545509     -7.313131      7.165077
  H       0.005541      1.750490      0.750063
  H       1.274919      1.322276      1.907168
  H       1.316995      0.653828      0.270403
  H       0.517438     -1.054883      1.936194
  H      -0.733598      0.061888      2.482703
  H      -3.023334     -0.307927     -0.416318
  H      -2.708820      0.627561      1.064378
  H      -1.794515      0.967333     -0.406521
  H       0.425923     -1.944266     -0.493816
  H      -0.001877     -0.369868     -1.209603
  H      -1.084278     -1.758535     -1.418402
  H      -2.514427     -2.452741      0.249342
  H      -1.000844     -2.987667      0.997171
  H      -1.276641     -1.299057      3.799755
  H      -0.568967     -2.844344      3.283056
  H      -1.858641     -2.829125      4.478108
  H      -4.366156     -1.744474      3.355087
  H      -3.294317     -0.435990      2.790479
  H      -4.261124     -1.373064      1.633437
  H      -5.932096     -2.959685     -0.256994
  H      -7.688457     -3.046289     -0.437860
  H      -6.962684     -1.781269      0.573698
  H      -6.097910     -3.532197      2.161120
  H      -6.765769     -4.806596      1.150398
  H      -8.850014     -1.678680      2.007310
  H      -9.347923     -2.342803      3.573039
  H      -7.656850     -1.861282      3.300075
  H     -10.355502     -4.223459      2.011404
  H      -9.255679     -5.158175      0.969475
  H      -9.592614     -3.446320      0.611932
  H      -8.279184     -5.796670      2.966846
  H      -9.150060     -4.699602      4.010549
  H      -6.803820     -6.134712      6.337969
  H      -7.894209     -6.887109      5.143883
  H      -8.463513     -5.523614      6.122432
  H      -7.934516     -3.218027      5.584890
  H      -6.338777     -3.718141      6.190345
  H      -6.478497     -2.814345      4.653650
  H      -0.539587     -3.483466     10.849634
  H       0.510091     -2.490210      9.817985
  H      -1.096913     -1.906457     10.274150
  H      -1.125319     -2.721008      7.911999
  H      -2.215216     -3.629992      8.953741
  H      -0.227390     -6.814532      8.941329
  H      -1.643150     -6.002890      9.655855
  H      -0.010575     -5.592000     10.203510
  H       1.479199     -5.421362      7.601455
  H       1.524294     -4.194192      8.881035
  H       1.127809     -3.719621      7.212442
  H      -0.379921     -5.867930      6.408050
  H      -1.109719     -4.276307      6.248875
  H      -3.564321     -5.323178      8.499298
  H      -3.593611     -4.038464      7.285934
  H      -4.606730     -5.493431      7.072829
  H      -3.449279     -7.802819      6.773059
  H      -1.667396     -7.897334      6.862060
  H      -2.589875     -7.352413      8.258768
  N      -4.091156     -3.240527      5.116929
  N      -3.999196     -2.166199      5.880658
  H      -3.794288     -1.298119      5.369098
  H      -4.755346     -2.053129      6.560814
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5716.061314823681
  N      -3.091245     -3.881424      2.470527
  C      -3.257499     -4.647259      1.228205
  C      -2.850799     -6.077893      1.509793
  N      -3.597765     -6.538436      2.699573
  C      -4.949658     -7.018675      2.336029
  C      -5.874461     -6.792185      3.507345
  N      -5.784193     -5.393674      3.969609
  Mo     -3.933257     -4.679688      4.103980
  N      -2.778714     -5.846124      5.219955
  C      -1.930807     -6.755623      4.427360
  C      -2.824893     -7.532178      3.483159
  H      -1.378811     -7.452391      5.069018
  H      -1.174454     -6.186880      3.858652
  H      -3.528416     -8.138420      4.069186
  H      -2.262335     -8.199230      2.808404
  H      -6.898918     -7.030035      3.186789
  H      -5.633241     -7.485168      4.332911
  H      -5.299299     -6.428344      1.478851
  H      -4.917315     -8.079835      2.036716
  H      -2.624514     -4.267669      0.421146
  H      -4.297727     -4.598793      0.860385
  H      -1.778197     -6.103813      1.743963
  H      -3.037759     -6.748877      0.654219
  C       0.610751      0.949578      1.096858
  C      -0.204341     -0.244628      1.598027
  C      -1.174393     -0.876572      0.575365
  C      -2.256840      0.139102      0.166709
  C      -0.397667     -1.259403     -0.702356
  C      -1.796990     -2.232681      1.051263
  C      -2.526461     -2.458877      2.407347
  C      -1.512049     -2.339834      3.560565
  C      -3.688295     -1.461661      2.551107
  C      -6.876993     -2.768903      0.308413
  C      -6.918736     -3.719775      1.502457
  C      -8.229812     -3.725263      2.318264
  C      -8.542816     -2.315309      2.852739
  C      -9.406825     -4.146097      1.413540
  C      -8.191180     -4.798472      3.443080
  C      -7.089146     -4.908188      4.542265
  C      -7.591947     -5.935887      5.582313
  C      -6.929153     -3.585512      5.283771
  C      -0.528891     -2.791546      9.970580
  C      -1.152357     -3.441951      8.734869
  C      -0.496090     -4.759361      8.246756
  C      -0.598490     -5.847483      9.323720
  C       0.996055     -4.503172      7.959780
  C      -1.103902     -5.193434      6.879365
  C      -2.501517     -5.858870      6.700186
  C      -3.630766     -5.130901      7.432734
  C      -2.542622     -7.325010      7.185642
  H      -0.034426      1.762097      0.735338
  H       1.224404      1.359151      1.912478
  H       1.292980      0.672718      0.281046
  H       0.488095     -1.024707      1.953014
  H      -0.781829      0.084014      2.475878
  H      -3.032161     -0.340005     -0.449176
  H      -2.747069      0.607870      1.029652
  H      -1.816863      0.946565     -0.433310
  H       0.447339     -1.925421     -0.470629
  H      -0.002538     -0.369247     -1.208460
  H      -1.054867     -1.780205     -1.415753
  H      -2.506554     -2.469785      0.244986
  H      -0.990637     -2.984872      1.000236
  H      -1.282050     -1.294003      3.789228
  H      -0.572510     -2.842298      3.288937
  H      -1.867594     -2.816995      4.480595
  H      -4.376728     -1.769735      3.346810
  H      -3.316952     -0.452857      2.776118
  H      -4.273501     -1.405349      1.622989
  H      -5.919986     -2.872894     -0.225804
  H      -7.678143     -2.976564     -0.415570
  H      -6.967339     -1.717098      0.616243
  H      -6.084351     -3.482670      2.181693
  H      -6.735892     -4.750300      1.149511
  H      -8.863933     -1.657508      2.032912
  H      -9.361513     -2.347520      3.586331
  H      -7.674974     -1.840624      3.329914
  H     -10.338280     -4.218523      1.995061
  H      -9.220270     -5.127272      0.950007
  H      -9.576763     -3.415651      0.611864
  H      -8.260048     -5.778242      2.943958
  H      -9.139323     -4.699500      3.997644
  H      -6.808966     -6.144235      6.325644
  H      -7.899786     -6.884769      5.125088
  H      -8.463187     -5.523347      6.108172
  H      -7.918735     -3.221534      5.587951
  H      -6.326178     -3.734245      6.189984
  H      -6.460904     -2.817671      4.660464
  H      -0.535430     -3.468116     10.837187
  H       0.509338     -2.476536      9.798484
  H      -1.099032     -1.895735     10.254820
  H      -1.128447     -2.723166      7.897117
  H      -2.214224     -3.629258      8.945640
  H      -0.214920     -6.809219      8.953423
  H      -1.632677     -5.997087      9.664705
  H      -0.000118     -5.574994     10.204555
  H       1.482522     -5.419769      7.595013
  H       1.529148     -4.183033      8.864962
  H       1.124854     -3.721608      7.194702
  H      -0.379045     -5.880877      6.412570
  H      -1.113684     -4.291720      6.243708
  H      -3.559136     -5.324978      8.510181
  H      -3.593840     -4.050008      7.285985
  H      -4.604391     -5.509632      7.088668
  H      -3.440964     -7.821552      6.790921
  H      -1.660309     -7.908652      6.894221
  H      -2.595647     -7.356434      8.279003
  N      -4.085093     -3.255858      5.115962
  N      -3.999324     -2.175798      5.871067
  H      -3.791453     -1.322338      5.339991
  H      -4.801246     -2.050375      6.500627
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5716.061480629022
  N      -3.085769     -3.901661      2.477238
  C      -3.241730     -4.671951      1.236224
  C      -2.844721     -6.103233      1.525717
  N      -3.602210     -6.559256      2.710216
  C      -4.953950     -7.032282      2.340062
  C      -5.883658     -6.801250      3.507033
  N      -5.786448     -5.403879      3.968519
  Mo     -3.933868     -4.697661      4.108438
  N      -2.786270     -5.863654      5.231165
  C      -1.942167     -6.781683      4.444245
  C      -2.838659     -7.555674      3.499856
  H      -1.397597     -7.479420      5.091147
  H      -1.179437     -6.220964      3.875936
  H      -3.547825     -8.156026      4.084815
  H      -2.277361     -8.228009      2.829211
  H      -6.908183     -7.032792      3.182545
  H      -5.650581     -7.495992      4.334429
  H      -5.296599     -6.439544      1.481525
  H      -4.925134     -8.093526      2.039865
  H      -2.596965     -4.298854      0.435676
  H      -4.277144     -4.619334      0.855440
  H      -1.774461     -6.131867      1.769962
  H      -3.026211     -6.774954      0.669641
  C       0.565529      0.967066      1.092386
  C      -0.240564     -0.232346      1.597394
  C      -1.200562     -0.880877      0.574097
  C      -2.297051      0.118970      0.161976
  C      -0.415526     -1.255232     -0.701133
  C      -1.807122     -2.244488      1.052197
  C      -2.531264     -2.474342      2.410010
  C      -1.516874     -2.345155      3.562094
  C      -3.702046     -1.487200      2.545621
  C      -6.825058     -2.708660      0.338857
  C      -6.880488     -3.674524      1.518700
  C      -8.207529     -3.701577      2.307935
  C      -8.544730     -2.300570      2.851498
  C      -9.363455     -4.122518      1.376408
  C      -8.181689     -4.786850      3.421504
  C      -7.091618     -4.907265      4.531929
  C      -7.612057     -5.933925      5.565219
  C      -6.929432     -3.588416      5.278177
  C      -0.521255     -2.790185      9.960629
  C      -1.145843     -3.442849      8.726603
  C      -0.486949     -4.758923      8.237338
  C      -0.581011     -5.845858      9.317050
  C       1.003432     -4.499912      7.940563
  C      -1.102744     -5.197276      6.875327
  C      -2.501346     -5.862433      6.709881
  C      -3.624074     -5.126582      7.444530
  C      -2.539986     -7.322729      7.211553
  H      -0.085027      1.771294      0.720636
  H       1.169780      1.387509      1.909221
  H       1.255610      0.691509      0.283208
  H       0.458015     -1.003512      1.961318
  H      -0.826260      0.096336      2.469780
  H      -3.062222     -0.369622     -0.459453
  H      -2.799820      0.576428      1.023516
  H      -1.865384      0.934845     -0.434060
  H       0.439415     -1.907769     -0.465222
  H      -0.032916     -0.360850     -1.209806
  H      -1.063531     -1.787727     -1.414171
  H      -2.516778     -2.488981      0.248370
  H      -0.992897     -2.988080      0.999981
  H      -1.288461     -1.296651      3.781422
  H      -0.576558     -2.847148      3.294473
  H      -1.874859     -2.814785      4.486256
  H      -4.388202     -1.794334      3.343621
  H      -3.338428     -0.472566      2.761954
  H      -4.287900     -1.442835      1.616831
  H      -5.854823     -2.794950     -0.174921
  H      -7.608532     -2.914829     -0.405240
  H      -6.935751     -1.662369      0.659583
  H      -6.061490     -3.437400      2.216248
  H      -6.679285     -4.698692      1.156595
  H      -8.857004     -1.636767      2.033360
  H      -9.377029     -2.348845      3.568822
  H      -7.690791     -1.823612      3.351180
  H     -10.304943     -4.209299      1.939789
  H      -9.158910     -5.096821      0.905936
  H      -9.526735     -3.385197      0.580128
  H      -8.243841     -5.760843      2.911436
  H      -9.137109     -4.694761      3.965299
  H      -6.836181     -6.147104      6.314913
  H      -7.919706     -6.879877      5.102476
  H      -8.486727     -5.519535      6.084640
  H      -7.920260     -3.221352      5.574944
  H      -6.335513     -3.742577      6.188985
  H      -6.452016     -2.820739      4.661899
  H      -0.523513     -3.466825     10.827381
  H       0.515553     -2.472021      9.785591
  H      -1.093216     -1.895644     10.246258
  H      -1.126281     -2.723728      7.888616
  H      -2.206921     -3.632934      8.940476
  H      -0.196983     -6.807706      8.946894
  H      -1.613599     -5.997299      9.663372
  H       0.020664     -5.570267     10.194459
  H       1.490296     -5.416474      7.575351
  H       1.541442     -4.175978      8.841415
  H       1.125885     -3.720036      7.172265
  H      -0.381028     -5.887199      6.406904
  H      -1.116608     -4.298125      6.236184
  H      -3.542409     -5.308331      8.524325
  H      -3.586130     -4.047914      7.284503
  H      -4.602503     -5.508556      7.113761
  H      -3.437029     -7.826094      6.821811
  H      -1.656525     -7.908147      6.928811
  H      -2.594376     -7.341832      8.305090
  N      -4.082568     -3.273511      5.117522
  N      -3.988733     -2.192223      5.871166
  H      -3.759282     -1.338333      5.348395
  H      -4.775715     -2.052891      6.513946
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5716.061628551965
  N      -3.090538     -3.907015      2.486842
  C      -3.234087     -4.678916      1.245200
  C      -2.843953     -6.110390      1.538630
  N      -3.610282     -6.566519      2.717045
  C      -4.961870     -7.033177      2.340547
  C      -5.893321     -6.803874      3.506172
  N      -5.792054     -5.407691      3.969288
  Mo     -3.938159     -4.708371      4.115112
  N      -2.796666     -5.878132      5.241498
  C      -1.955673     -6.801244      4.456279
  C      -2.853521     -7.567916      3.507573
  H      -1.418902     -7.502823      5.104831
  H      -1.185717     -6.246473      3.891447
  H      -3.567283     -8.166840      4.088216
  H      -2.292042     -8.240758      2.837692
  H      -6.917095     -7.034236      3.180971
  H      -5.661218     -7.500623      4.332193
  H      -5.301470     -6.435765      1.483842
  H      -4.935479     -8.092983      2.035335
  H      -2.577083     -4.309459      0.452193
  H      -4.264681     -4.622914      0.850580
  H      -1.775742     -6.139662      1.792866
  H      -3.018681     -6.780080      0.679597
  C       0.518242      0.989337      1.102366
  C      -0.287845     -0.210088      1.607779
  C      -1.228970     -0.877511      0.578278
  C      -2.333834      0.106688      0.152249
  C      -0.427702     -1.247272     -0.686855
  C      -1.822358     -2.247284      1.057438
  C      -2.536068     -2.479771      2.419416
  C      -1.517703     -2.354174      3.566455
  C      -3.707635     -1.495326      2.556755
  C      -6.765609     -2.707686      0.340439
  C      -6.852021     -3.677341      1.519199
  C      -8.188348     -3.696632      2.293184
  C      -8.524058     -2.292014      2.830582
  C      -9.335064     -4.115726      1.350395
  C      -8.180583     -4.779882      3.411887
  C      -7.095673     -4.897161      4.527470
  C      -7.624382     -5.910325      5.572244
  C      -6.929311     -3.570353      5.262160
  C      -0.485664     -2.792998      9.950073
  C      -1.123426     -3.442137      8.720084
  C      -0.477926     -4.763849      8.229134
  C      -0.570507     -5.846548      9.312665
  C       1.011487     -4.516080      7.920795
  C      -1.106093     -5.203172      6.872787
  C      -2.505262     -5.868881      6.717809
  C      -3.626212     -5.130145      7.453730
  C      -2.539699     -7.326802      7.228219
  H      -0.129270      1.785874      0.708176
  H       1.103440      1.422796      1.924856
  H       1.224274      0.708189      0.311202
  H       0.409860     -0.972759      1.992132
  H      -0.889516      0.125588      2.465402
  H      -3.079479     -0.389642     -0.486594
  H      -2.860491      0.548815      1.006749
  H      -1.903169      0.933026     -0.430625
  H       0.434928     -1.885341     -0.439134
  H      -0.054803     -0.350113     -1.198462
  H      -1.061572     -1.793930     -1.401713
  H      -2.537126     -2.497175      0.259155
  H      -1.002685     -2.984608      0.999622
  H      -1.282017     -1.306395      3.781915
  H      -0.581279     -2.861971      3.296828
  H      -1.880754     -2.818642      4.490308
  H      -4.390877     -1.798080      3.358669
  H      -3.343933     -0.479228      2.766716
  H      -4.296862     -1.456984      1.629518
  H      -5.786255     -2.796498     -0.155009
  H      -7.533655     -2.904410     -0.420017
  H      -6.877037     -1.662092      0.664929
  H      -6.043203     -3.447539      2.227049
  H      -6.653620     -4.702190      1.157755
  H      -8.821457     -1.626098      2.007986
  H      -9.366514     -2.336328      3.537892
  H      -7.675783     -1.820502      3.342447
  H     -10.281803     -4.195603      1.906474
  H      -9.131365     -5.094134      0.886092
  H      -9.487556     -3.380289      0.547712
  H      -8.243513     -5.757297      2.904637
  H      -9.139672     -4.681709      3.948849
  H      -6.848945     -6.115127      6.325481
  H      -7.932999     -6.862415      5.119910
  H      -8.499662     -5.488384      6.085893
  H      -7.920968     -3.203126      5.557680
  H      -6.332211     -3.714472      6.174137
  H      -6.454565     -2.805604      4.638759
  H      -0.488642     -3.468284     10.817751
  H       0.552674     -2.484062      9.768662
  H      -1.047898     -1.892673     10.237703
  H      -1.102614     -2.724119      7.881372
  H      -2.184502     -3.622646      8.940433
  H      -0.198515     -6.812828      8.941936
  H      -1.600895     -5.987789      9.668128
  H       0.041108     -5.573182     10.184129
  H       1.489883     -5.437679      7.556977
  H       1.558218     -4.190048      8.815991
  H       1.133279     -3.741613      7.147250
  H      -0.388063     -5.894843      6.400374
  H      -1.123620     -4.305106      6.232053
  H      -3.541855     -5.307245      8.533542
  H      -3.586432     -4.052373      7.288006
  H      -4.606280     -5.511565      7.127645
  H      -3.432240     -7.837119      6.836888
  H      -1.652146     -7.910947      6.954947
  H      -2.600629     -7.339529      8.321484
  N      -4.087166     -3.280898      5.124067
  N      -3.995921     -2.195917      5.872062
  H      -3.732761     -1.349632      5.353510
  H      -4.796032     -2.049206      6.496717
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5716.061701873107
  N      -3.080021     -3.913163      2.487232
  C      -3.209345     -4.687853      1.245502
  C      -2.828441     -6.120537      1.544681
  N      -3.605352     -6.573452      2.717153
  C      -4.957438     -7.031951      2.332511
  C      -5.891370     -6.803284      3.496207
  N      -5.785079     -5.408577      3.962059
  Mo     -3.927885     -4.718683      4.114015
  N      -2.796726     -5.895017      5.245927
  C      -1.960457     -6.826617      4.464930
  C      -2.859843     -7.582231      3.509272
  H      -1.436898     -7.535423      5.116347
  H      -1.179228     -6.281100      3.906492
  H      -3.581802     -8.176756      4.084336
  H      -2.300261     -8.257774      2.840607
  H      -6.915083     -7.030967      3.168980
  H      -5.662286     -7.502438      4.320645
  H      -5.291578     -6.429313      1.477312
  H      -4.934747     -8.090407      2.022468
  H      -2.538403     -4.323812      0.461573
  H      -4.233565     -4.627002      0.834726
  H      -1.762596     -6.153058      1.808664
  H      -2.997900     -6.790036      0.684342
  C       0.521500      0.985128      1.093090
  C      -0.290255     -0.207168      1.604236
  C      -1.231110     -0.877285      0.575447
  C      -2.337774      0.103751      0.149517
  C      -0.429948     -1.245896     -0.692146
  C      -1.821316     -2.247262      1.054464
  C      -2.528792     -2.483977      2.419482
  C      -1.508779     -2.359769      3.563401
  C      -3.701596     -1.502121      2.563376
  C      -6.789174     -2.666446      0.348475
  C      -6.862476     -3.646674      1.521684
  C      -8.196078     -3.688025      2.297223
  C      -8.548768     -2.290577      2.841179
  C      -9.338240     -4.117266      1.353632
  C      -8.175026     -4.776246      3.411352
  C      -7.085734     -4.894112      4.521934
  C      -7.611002     -5.906643      5.568154
  C      -6.912276     -3.569515      5.258042
  C      -0.503585     -2.779438      9.942394
  C      -1.134924     -3.435792      8.713025
  C      -0.484611     -4.757873      8.230063
  C      -0.573480     -5.835372      9.319071
  C       1.003817     -4.505551      7.921522
  C      -1.110150     -5.205929      6.875543
  C      -2.504725     -5.881569      6.721744
  C      -3.631499     -5.148825      7.455434
  C      -2.530046     -7.340566      7.232906
  H      -0.122531      1.781040      0.692333
  H       1.106052      1.421415      1.915592
  H       1.229666      0.695965      0.303929
  H       0.405188     -0.968562      1.994076
  H      -0.893620      0.136529      2.460197
  H      -3.076092     -0.391142     -0.499317
  H      -2.873832      0.536085      1.003948
  H      -1.905966      0.935096     -0.424465
  H       0.436472     -1.879455     -0.445914
  H      -0.061938     -0.349004     -1.206766
  H      -1.063496     -1.796337     -1.405019
  H      -2.540347     -2.496413      0.260299
  H      -1.001199     -2.982865      0.989108
  H      -1.264998     -1.312881      3.772983
  H      -0.576478     -2.876225      3.295120
  H      -1.876689     -2.816594      4.488388
  H      -4.381034     -1.802965      3.369047
  H      -3.339335     -0.486191      2.770353
  H      -4.294720     -1.466637      1.639288
  H      -5.807638     -2.733939     -0.144347
  H      -7.552839     -2.869654     -0.415585
  H      -6.916528     -1.624856      0.680082
  H      -6.054742     -3.409055      2.228683
  H      -6.653115     -4.667035      1.154832
  H      -8.854962     -1.624353      2.022418
  H      -9.389816     -2.350425      3.547899
  H      -7.707289     -1.810323      3.355749
  H     -10.282741     -4.211115      1.910354
  H      -9.124487     -5.091216      0.885706
  H      -9.500559     -3.380428      0.553654
  H      -8.234940     -5.751235      2.899459
  H      -9.131728     -4.687175      3.951916
  H      -6.832669     -6.109518      6.317825
  H      -7.920611     -6.859157      5.117803
  H      -8.483930     -5.485568      6.084147
  H      -7.901939     -3.202271      5.558498
  H      -6.311652     -3.716680      6.166774
  H      -6.439011     -2.803690      4.634794
  H      -0.509292     -3.450503     10.813079
  H       0.535173     -2.469463      9.763840
  H      -1.068245     -1.878822     10.223048
  H      -1.111940     -2.721143      7.871698
  H      -2.196627     -3.617483      8.929777
  H      -0.198993     -6.802694      8.953246
  H      -1.603391     -5.977670      9.675635
  H       0.037700     -5.555348     10.188536
  H       1.486498     -5.427951      7.565263
  H       1.548062     -4.170206      8.814360
  H       1.123265     -3.736389      7.142245
  H      -0.387739     -5.894142      6.404623
  H      -1.133270     -4.309303      6.232563
  H      -3.548797     -5.326130      8.534219
  H      -3.597659     -4.070339      7.289703
  H      -4.607642     -5.534118      7.127570
  H      -3.412056     -7.860240      6.831467
  H      -1.632998     -7.916136      6.971039
  H      -2.604445     -7.353848      8.325278
  N      -4.078413     -3.290153      5.123563
  N      -3.988939     -2.204093      5.873283
  H      -3.710548     -1.359192      5.363219
  H      -4.782156     -2.050030      6.504368
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5716.061777627128
  N      -3.086127     -3.915901      2.497232
  C      -3.210041     -4.692151      1.255213
  C      -2.831197     -6.124379      1.555827
  N      -3.611446     -6.577417      2.725642
  C      -4.961626     -7.035131      2.335016
  C      -5.899124     -6.808400      3.495817
  N      -5.792576     -5.414478      3.963899
  Mo     -3.935070     -4.724554      4.122332
  N      -2.804440     -5.900724      5.255110
  C      -1.970297     -6.835487      4.475456
  C      -2.869487     -7.587506      3.517688
  H      -1.451372     -7.548016      5.126692
  H      -1.185319     -6.293268      3.919253
  H      -3.594165     -8.180431      4.091326
  H      -2.310968     -8.264142      2.849370
  H      -6.921798     -7.035414      3.164799
  H      -5.672686     -7.510229      4.318741
  H      -5.291545     -6.429505      1.480078
  H      -4.938490     -8.092732      2.021746
  H      -2.533326     -4.331238      0.475271
  H      -4.231410     -4.629123      0.837646
  H      -1.766065     -6.158477      1.821857
  H      -2.999284     -6.793372      0.694601
  C       0.510526      0.981465      1.080905
  C      -0.305826     -0.203821      1.600401
  C      -1.245848     -0.878555      0.575088
  C      -2.350700      0.100246      0.142010
  C      -0.446385     -1.253949     -0.691075
  C      -1.835741     -2.246775      1.058837
  C      -2.541650     -2.483060      2.424690
  C      -1.521446     -2.352002      3.568360
  C      -3.717623     -1.504974      2.572068
  C      -6.736620     -2.645036      0.377800
  C      -6.831848     -3.634680      1.538534
  C      -8.178209     -3.677971      2.289715
  C      -8.538075     -2.285732      2.839627
  C      -9.303310     -4.095041      1.322819
  C      -8.175785     -4.772348      3.396355
  C      -7.097090     -4.902304      4.516498
  C      -7.631687     -5.922017      5.548947
  C      -6.927035     -3.586198      5.264273
  C      -0.486780     -2.774898      9.933714
  C      -1.123153     -3.432142      8.707347
  C      -0.474930     -4.754570      8.222259
  C      -0.554569     -5.831315      9.313257
  C       1.011195     -4.501374      7.902325
  C      -1.110447     -5.203946      6.872511
  C      -2.505614     -5.881493      6.729573
  C      -3.629464     -5.147389      7.465337
  C      -2.525548     -7.339108      7.245902
  H      -0.129963      1.775312      0.671267
  H       1.094317      1.423320      1.901721
  H       1.220361      0.683341      0.295963
  H       0.386925     -0.962966      1.998251
  H      -0.909479      0.148919      2.452883
  H      -3.082003     -0.397830     -0.512863
  H      -2.894117      0.530979      0.992368
  H      -1.917489      0.932897     -0.428240
  H       0.419672     -1.886340     -0.443410
  H      -0.079061     -0.359713     -1.210984
  H      -1.081430     -1.808176     -1.399945
  H      -2.555134     -2.500222      0.266274
  H      -1.014574     -2.980772      0.993934
  H      -1.277438     -1.303351      3.771445
  H      -0.589609     -2.872125      3.304572
  H      -1.890506     -2.803316      4.495877
  H      -4.393128     -1.805117      3.381042
  H      -3.358682     -0.487856      2.775753
  H      -4.313495     -1.474830      1.650098
  H      -5.744529     -2.704384     -0.093524
  H      -7.482170     -2.843224     -0.404721
  H      -6.875613     -1.608724      0.716469
  H      -6.036532     -3.403573      2.260822
  H      -6.616170     -4.650667      1.166363
  H      -8.828114     -1.611891      2.021277
  H      -9.391759     -2.349719      3.530494
  H      -7.705208     -1.812093      3.373709
  H     -10.258046     -4.189931      1.861797
  H      -9.084179     -5.064712      0.850864
  H      -9.447902     -3.352109      0.526927
  H      -8.234658     -5.742124      2.877874
  H      -9.138057     -4.681517      3.926777
  H      -6.859927     -6.130732      6.304325
  H      -7.936485     -6.869741      5.088131
  H      -8.509898     -5.505883      6.059351
  H      -7.918746     -3.215891      5.554191
  H      -6.341263     -3.744381      6.179677
  H      -6.440378     -2.819105      4.654441
  H      -0.490882     -3.444359     10.806040
  H       0.552043     -2.466975      9.751201
  H      -1.049268     -1.872622     10.214409
  H      -1.102864     -2.718239      7.864909
  H      -2.184283     -3.613329      8.928200
  H      -0.183423     -6.798897      8.944461
  H      -1.581847     -5.973034      9.678814
  H       0.064416     -5.551312     10.177377
  H       1.492876     -5.424501      7.545844
  H       1.561028     -4.162359      8.790554
  H       1.124219     -3.734515      7.119321
  H      -0.391144     -5.891280      6.395682
  H      -1.139667     -4.307315      6.229675
  H      -3.540938     -5.321254      8.544543
  H      -3.598520     -4.069440      7.295918
  H      -4.607232     -5.534991      7.143207
  H      -3.404796     -7.863910      6.844380
  H      -1.624921     -7.911363      6.987854
  H      -2.601932     -7.348991      8.338603
  N      -4.091046     -3.299885      5.132397
  N      -4.006684     -2.216814      5.885443
  H      -3.710862     -1.377263      5.377358
  H      -4.819191     -2.060737      6.489556
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5716.061847928127
  N      -3.078043     -3.917531      2.505400
  C      -3.195221     -4.694587      1.262988
  C      -2.823893     -6.127949      1.565689
  N      -3.612362     -6.578657      2.731092
  C      -4.962908     -7.029506      2.332495
  C      -5.904339     -6.801536      3.490298
  N      -5.793036     -5.408959      3.962036
  Mo     -3.932572     -4.727510      4.127905
  N      -2.809596     -5.909540      5.262441
  C      -1.979434     -6.850031      4.485693
  C      -2.880023     -7.594502      3.524157
  H      -1.469817     -7.568529      5.137736
  H      -1.187410     -6.313742      3.933675
  H      -3.610694     -8.182894      4.095143
  H      -2.324481     -8.274832      2.856915
  H      -6.926840     -7.022594      3.153929
  H      -5.685183     -7.507365      4.312005
  H      -5.285673     -6.419162      1.478047
  H      -4.943005     -8.086234      2.015619
  H      -2.510569     -4.337405      0.488304
  H      -4.212673     -4.626396      0.836792
  H      -1.760210     -6.167466      1.836917
  H      -2.990131     -6.796205      0.703452
  C       0.484262      1.007797      1.089954
  C      -0.323102     -0.184237      1.609659
  C      -1.249297     -0.872421      0.582262
  C      -2.363573      0.092639      0.138980
  C      -0.439777     -1.243352     -0.677714
  C      -1.827941     -2.245338      1.068343
  C      -2.538010     -2.482571      2.431030
  C      -1.521978     -2.344893      3.577798
  C      -3.715867     -1.506724      2.575007
  C      -6.746575     -2.668509      0.348081
  C      -6.840344     -3.652838      1.515020
  C      -8.180746     -3.681078      2.277724
  C      -8.525083     -2.282777      2.823193
  C      -9.316572     -4.095727      1.322158
  C      -8.178575     -4.767356      3.392766
  C      -7.098174     -4.892861      4.512127
  C      -7.633086     -5.907325      5.549995
  C      -6.927720     -3.571053      5.252437
  C      -0.467755     -2.783009      9.925643
  C      -1.105644     -3.438730      8.699294
  C      -0.463926     -4.765185      8.216955
  C      -0.546327     -5.838446      9.310973
  C       1.022590     -4.520134      7.892501
  C      -1.106450     -5.214412      6.870566
  C      -2.506103     -5.883603      6.736828
  C      -3.621422     -5.137476      7.472291
  C      -2.532625     -7.336718      7.264376
  H      -0.161563      1.792009      0.669332
  H       1.056058      1.460870      1.912693
  H       1.204388      0.713313      0.313984
  H       0.375041     -0.934102      2.016595
  H      -0.935669      0.165675      2.456024
  H      -3.082373     -0.417025     -0.520999
  H      -2.919814      0.517008      0.983973
  H      -1.938042      0.931717     -0.428746
  H       0.432482     -1.864927     -0.423616
  H      -0.081010     -0.346411     -1.199678
  H      -1.065105     -1.807930     -1.386453
  H      -2.540143     -2.510019      0.272804
  H      -0.998736     -2.971293      1.011747
  H      -1.277751     -1.295116      3.774688
  H      -0.590153     -2.869255      3.322604
  H      -1.895769     -2.788468      4.507171
  H      -4.389500     -1.804114      3.385738
  H      -3.359525     -0.487505      2.774524
  H      -4.311751     -1.482472      1.653211
  H      -5.757236     -2.733477     -0.128755
  H      -7.496813     -2.867817     -0.430156
  H      -6.878092     -1.629218      0.682214
  H      -6.036605     -3.424193      2.229587
  H      -6.637162     -4.672632      1.145990
  H      -8.816634     -1.610664      2.003931
  H      -9.373106     -2.336840      3.521945
  H      -7.683961     -1.812232      3.347727
  H     -10.268496     -4.179225      1.868280
  H      -9.109596     -5.070818      0.855204
  H      -9.459116     -3.356857      0.521890
  H      -8.244470     -5.741781      2.882602
  H      -9.138574     -4.666568      3.925953
  H      -6.861853     -6.113461      6.307201
  H      -7.938142     -6.857770      5.093786
  H      -8.511763     -5.487323      6.057945
  H      -7.919240     -3.197484      5.540508
  H      -6.341738     -3.724300      6.169443
  H      -6.441199     -2.807716      4.637048
  H      -0.477687     -3.450531     10.799465
  H       0.573279     -2.481821      9.744560
  H      -1.025158     -1.876594     10.203283
  H      -1.080082     -2.726664      7.855498
  H      -2.168257     -3.614212      8.918531
  H      -0.180280     -6.808386      8.943667
  H      -1.573403     -5.974551      9.678933
  H       0.075816     -5.559153     10.173089
  H       1.499095     -5.446833      7.538608
  H       1.575909     -4.180222      8.778346
  H       1.137392     -3.757050      7.106184
  H      -0.394046     -5.907328      6.392436
  H      -1.133467     -4.319568      6.225709
  H      -3.528061     -5.303674      8.553049
  H      -3.585332     -4.061489      7.295894
  H      -4.603838     -5.522407      7.157488
  H      -3.409964     -7.863644      6.860597
  H      -1.630804     -7.911688      7.018122
  H      -2.616896     -7.337077      8.356598
  N      -4.084380     -3.302946      5.138139
  N      -3.998968     -2.222410      5.896429
  H      -3.701416     -1.383862      5.387912
  H      -4.819687     -2.062702      6.488238
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5716.061907999615
  N      -3.074570     -3.917400      2.508424
  C      -3.187370     -4.694839      1.266385
  C      -2.818976     -6.128131      1.570307
  N      -3.610461     -6.577261      2.733856
  C      -4.961516     -7.024727      2.332457
  C      -5.903830     -6.794001      3.489464
  N      -5.789722     -5.401607      3.960803
  Mo     -3.927815     -4.727209      4.130854
  N      -2.807298     -5.912932      5.264824
  C      -1.979679     -6.855527      4.489136
  C      -2.882003     -7.595851      3.526214
  H      -1.475348     -7.578220      5.141110
  H      -1.183627     -6.322201      3.939946
  H      -3.614470     -8.182429      4.096759
  H      -2.328730     -8.277815      2.858680
  H      -6.926601     -7.013229      3.152487
  H      -5.687062     -7.500284      4.311537
  H      -5.281190     -6.413401      1.477579
  H      -4.943654     -8.081490      2.015385
  H      -2.498208     -4.338926      0.494799
  H      -4.202484     -4.624694      0.835343
  H      -1.755711     -6.170306      1.842668
  H      -2.985342     -6.796404      0.708143
  C       0.472929      1.012758      1.076533
  C      -0.332077     -0.179875      1.599422
  C      -1.262104     -0.868942      0.576438
  C      -2.383284      0.092854      0.140752
  C      -0.459256     -1.235869     -0.689268
  C      -1.834533     -2.243482      1.065652
  C      -2.538425     -2.481439      2.430929
  C      -1.518006     -2.340584      3.574466
  C      -3.718141     -1.508824      2.578898
  C      -6.738851     -2.684918      0.332350
  C      -6.835493     -3.662294      1.505058
  C      -8.174343     -3.677425      2.272272
  C      -8.509310     -2.273365      2.810392
  C      -9.315877     -4.092178      1.323009
  C      -8.175215     -4.756872      3.394085
  C      -7.093294     -4.882189      4.511424
  C      -7.629465     -5.893634      5.551661
  C      -6.917629     -3.558655      5.248559
  C      -0.474984     -2.793132      9.940224
  C      -1.107392     -3.442467      8.707866
  C      -0.466288     -4.768586      8.223959
  C      -0.550286     -5.843363      9.315881
  C       1.020321     -4.523319      7.901840
  C      -1.107226     -5.215068      6.876000
  C      -2.503987     -5.889866      6.739954
  C      -3.623036     -5.151945      7.477998
  C      -2.524236     -7.345592      7.261949
  H      -0.174225      1.795039      0.654414
  H       1.044703      1.468221      1.897580
  H       1.193232      0.717927      0.301457
  H       0.368714     -0.928311      2.004928
  H      -0.941471      0.169285      2.448148
  H      -3.099636     -0.417974     -0.521278
  H      -2.941024      0.508408      0.989297
  H      -1.964155      0.938532     -0.422879
  H       0.416958     -1.855193     -0.442055
  H      -0.106915     -0.337132     -1.212516
  H      -1.087745     -1.801484     -1.394034
  H      -2.548742     -2.512422      0.272962
  H      -1.002677     -2.966556      1.007482
  H      -1.268029     -1.290914      3.763934
  H      -0.589906     -2.872266      3.320696
  H      -1.891554     -2.776733      4.507691
  H      -4.382994     -1.804363      3.398307
  H      -3.363387     -0.485933      2.769077
  H      -4.323445     -1.493396      1.661573
  H      -5.748343     -2.753424     -0.142858
  H      -7.487662     -2.888562     -0.446196
  H      -6.869042     -1.642976      0.659871
  H      -6.027549     -3.434736      2.215757
  H      -6.640416     -4.685705      1.140825
  H      -8.798002     -1.603891      1.987866
  H      -9.356624     -2.318392      3.510872
  H      -7.664318     -1.804456      3.330812
  H     -10.267356     -4.165951      1.871711
  H      -9.116359     -5.072536      0.862502
  H      -9.454717     -3.358223      0.517388
  H      -8.248662     -5.734414      2.890463
  H      -9.133214     -4.646852      3.929532
  H      -6.858814     -6.100430      6.308484
  H      -7.937104     -6.844458      5.097667
  H      -8.507018     -5.470494      6.059175
  H      -7.907015     -3.178887      5.535848
  H      -6.333090     -3.712857      6.166093
  H      -6.426852     -2.799177      4.630929
  H      -0.493961     -3.462973     10.811877
  H       0.568560     -2.496280      9.767047
  H      -1.029882     -1.884961     10.216567
  H      -1.074936     -2.727532      7.866961
  H      -2.171521     -3.616091      8.920121
  H      -0.185319     -6.812905      8.946855
  H      -1.577203     -5.978911      9.683324
  H       0.072043     -5.566062     10.178281
  H       1.497452     -5.450197      7.549804
  H       1.571759     -4.182269      8.788155
  H       1.136204     -3.761296      7.115073
  H      -0.392543     -5.903307      6.394602
  H      -1.137888     -4.317476      6.235039
  H      -3.530464     -5.324737      8.557491
  H      -3.591561     -4.074569      7.309175
  H      -4.603026     -5.537984      7.159648
  H      -3.394052     -7.877150      6.849007
  H      -1.615761     -7.912234      7.021164
  H      -2.617824     -7.350619      8.353192
  N      -4.075072     -3.303562      5.144260
  N      -3.988826     -2.228381      5.910163
  H      -3.674061     -1.388768      5.413161
  H      -4.813415     -2.065589      6.497737
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5716.061969862982
  N      -3.069636     -3.923211      2.516568
  C      -3.171109     -4.702757      1.274782
  C      -2.810472     -6.137459      1.581799
  N      -3.611268     -6.584329      2.740203
  C      -4.963213     -7.023545      2.330755
  C      -5.909499     -6.789055      3.484138
  N      -5.789139     -5.398353      3.959111
  Mo     -3.923081     -4.736982      4.137643
  N      -2.809906     -5.930038      5.272711
  C      -1.987190     -6.878756      4.500032
  C      -2.892618     -7.610144      3.532852
  H      -1.493743     -7.608200      5.153086
  H      -1.182925     -6.352453      3.955957
  H      -3.630353     -8.192390      4.100985
  H      -2.342974     -8.295550      2.865731
  H      -6.932110     -7.002106      3.142816
  H      -5.700288     -7.498189      4.305659
  H      -5.275587     -6.409327      1.475378
  H      -4.949222     -8.079755      2.012124
  H      -2.471991     -4.349985      0.510435
  H      -4.181020     -4.629188      0.831976
  H      -1.749016     -6.184731      1.860465
  H      -2.973923     -6.805037      0.718585
  C       0.454749      1.020991      1.067338
  C      -0.349302     -0.170184      1.595635
  C      -1.280870     -0.863343      0.577007
  C      -2.408823      0.092758      0.146012
  C      -0.482063     -1.225727     -0.692727
  C      -1.844223     -2.240655      1.068698
  C      -2.539424     -2.484648      2.437480
  C      -1.514475     -2.341600      3.575951
  C      -3.722510     -1.517962      2.594272
  C      -6.720777     -2.691327      0.319815
  C      -6.823693     -3.664203      1.495139
  C      -8.162855     -3.666572      2.262867
  C      -8.488350     -2.258267      2.795888
  C      -9.307702     -4.077115      1.315541
  C      -8.171558     -4.741978      3.388342
  C      -7.091714     -4.872414      4.506774
  C      -7.635205     -5.879773      5.547337
  C      -6.909775     -3.548868      5.242655
  C      -0.478691     -2.793461      9.940351
  C      -1.108795     -3.441117      8.706262
  C      -0.465419     -4.765936      8.221270
  C      -0.540247     -5.839470      9.315433
  C       1.019118     -4.515329      7.891937
  C      -1.110597     -5.216145      6.876613
  C      -2.502553     -5.902408      6.747436
  C      -3.626569     -5.171986      7.485942
  C      -2.509588     -7.357771      7.272240
  H      -0.192585      1.799788      0.639215
  H       1.024634      1.482001      1.886598
  H       1.177149      0.722441      0.295514
  H       0.353318     -0.915981      2.002882
  H      -0.956982      0.181156      2.444787
  H      -3.118971     -0.419915     -0.521104
  H      -2.971714      0.497914      0.996159
  H      -1.995180      0.945302     -0.411063
  H       0.398922     -1.840469     -0.450660
  H      -0.137474     -0.325003     -1.216978
  H      -1.111167     -1.794509     -1.394041
  H      -2.560828     -2.513268      0.279680
  H      -1.008232     -2.958919      1.005716
  H      -1.255050     -1.293266      3.755938
  H      -0.592081     -2.884414      3.324776
  H      -1.890753     -2.766508      4.512718
  H      -4.376300     -1.814274      3.421418
  H      -3.371676     -0.493141      2.778254
  H      -4.337413     -1.508692      1.683781
  H      -5.727482     -2.761830     -0.149999
  H      -7.465021     -2.897669     -0.462084
  H      -6.851583     -1.647966      0.642669
  H      -6.013250     -3.441809      2.204413
  H      -6.637412     -4.690114      1.132850
  H      -8.771443     -1.589176      1.971195
  H      -9.336685     -2.295028      3.495630
  H      -7.640314     -1.793807      3.315416
  H     -10.260450     -4.141044      1.863121
  H      -9.115190     -5.061421      0.860110
  H      -9.439577     -3.346325      0.505922
  H      -8.253088     -5.720727      2.888599
  H      -9.128521     -4.622276      3.923850
  H      -6.867653     -6.089894      6.306111
  H      -7.946780     -6.829691      5.094056
  H      -8.511863     -5.451418      6.052256
  H      -7.896662     -3.160090      5.525305
  H      -6.330770     -3.706843      6.163122
  H      -6.410087     -2.794977      4.625525
  H      -0.501865     -3.463497     10.811829
  H       0.566122     -2.499159      9.770247
  H      -1.032437     -1.884039     10.215106
  H      -1.075289     -2.724850      7.866237
  H      -2.173076     -3.615708      8.916544
  H      -0.174483     -6.808472      8.945851
  H      -1.564905     -5.977651      9.688954
  H       0.086425     -5.558906     10.173536
  H       1.499144     -5.441879      7.542882
  H       1.572554     -4.167229      8.774362
  H       1.128407     -3.756938      7.100586
  H      -0.393314     -5.898469      6.390234
  H      -1.152047     -4.318035      6.236772
  H      -3.530372     -5.341604      8.565846
  H      -3.605600     -4.094173      7.314562
  H      -4.604021     -5.567811      7.170638
  H      -3.367630     -7.901678      6.850587
  H      -1.590293     -7.911703      7.042896
  H      -2.615998     -7.362164      8.362344
  N      -4.064097     -3.314533      5.155157
  N      -3.980455     -2.241848      5.923741
  H      -3.638522     -1.404593      5.440474
  H      -4.810747     -2.069847      6.499346
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5716.062019608140
  N      -3.064600     -3.925366      2.522158
  C      -3.161767     -4.705303      1.280043
  C      -2.806504     -6.141525      1.586628
  N      -3.611716     -6.588625      2.741859
  C      -4.964613     -7.021590      2.328519
  C      -5.912565     -6.784262      3.479785
  N      -5.786443     -5.395594      3.958494
  Mo     -3.917280     -4.744216      4.142087
  N      -2.807407     -5.944149      5.274227
  C      -1.989125     -6.895838      4.501323
  C      -2.898390     -7.620053      3.531931
  H      -1.501926     -7.630110      5.153224
  H      -1.180681     -6.373343      3.959863
  H      -3.638379     -8.200041      4.099271
  H      -2.352461     -8.306821      2.863269
  H      -6.935442     -6.991208      3.135713
  H      -5.709179     -7.495965      4.300310
  H      -5.272541     -6.406060      1.472763
  H      -4.953751     -8.077517      2.009672
  H      -2.457962     -4.354033      0.519271
  H      -4.169317     -4.629151      0.832070
  H      -1.746025     -6.193040      1.868045
  H      -2.969454     -6.807101      0.721828
  C       0.444814      1.024048      1.049134
  C      -0.356779     -0.166035      1.583949
  C      -1.293220     -0.861931      0.571555
  C      -2.424780      0.091472      0.146269
  C      -0.501390     -1.224014     -0.702361
  C      -1.850373     -2.240011      1.067853
  C      -2.538047     -2.485171      2.440407
  C      -1.508936     -2.338705      3.573774
  C      -3.722104     -1.521540      2.602388
  C      -6.706194     -2.695785      0.317431
  C      -6.812615     -3.662704      1.496353
  C      -8.151453     -3.654561      2.264946
  C      -8.466628     -2.244118      2.796958
  C      -9.300001     -4.057751      1.318949
  C      -8.166159     -4.729424      3.389976
  C      -7.086528     -4.866813      4.507302
  C      -7.633543     -5.874558      5.545204
  C      -6.898638     -3.545696      5.245404
  C      -0.508634     -2.791897      9.944151
  C      -1.125859     -3.440268      8.704163
  C      -0.472520     -4.760871      8.221560
  C      -0.541588     -5.833912      9.316386
  C       1.010677     -4.499963      7.894109
  C      -1.113517     -5.215793      6.877004
  C      -2.498111     -5.915990      6.748993
  C      -3.629466     -5.198029      7.489335
  C      -2.489957     -7.372016      7.272637
  H      -0.204093      1.800627      0.619258
  H       1.016584      1.488825      1.865028
  H       1.165547      0.722650      0.276650
  H       0.348111     -0.910783      1.989101
  H      -0.959806      0.186582      2.435827
  H      -3.135214     -0.422299     -0.519610
  H      -2.985602      0.493579      0.999015
  H      -2.014765      0.945761     -0.410221
  H       0.381994     -1.836686     -0.465042
  H      -0.161713     -0.322683     -1.228667
  H      -1.133506     -1.794933     -1.399412
  H      -2.569413     -2.516041      0.282319
  H      -1.012161     -2.955202      1.002240
  H      -1.241471     -1.290795      3.743780
  H      -0.591404     -2.890616      3.324954
  H      -1.886808     -2.752879      4.514575
  H      -4.365788     -1.814779      3.438296
  H      -3.372216     -0.495002      2.777184
  H      -4.346254     -1.519413      1.698505
  H      -5.711609     -2.769834     -0.149206
  H      -7.448083     -2.906024     -0.465430
  H      -6.837530     -1.650729      0.634036
  H      -6.000103     -3.445193      2.204557
  H      -6.633636     -4.691016      1.136384
  H      -8.744961     -1.573462      1.972247
  H      -9.315215     -2.273993      3.496462
  H      -7.614673     -1.786274      3.315736
  H     -10.253327     -4.114468      1.865846
  H      -9.113581     -5.043442      0.864899
  H      -9.426984     -3.327303      0.508692
  H      -8.254700     -5.707340      2.890668
  H      -9.121364     -4.603579      3.926983
  H      -6.866931     -6.089507      6.303355
  H      -7.948696     -6.821989      5.089281
  H      -8.508343     -5.444653      6.051261
  H      -7.883072     -3.151000      5.526990
  H      -6.322061     -3.708725      6.166433
  H      -6.393139     -2.794724      4.629524
  H      -0.539915     -3.461934     10.815021
  H       0.537572     -2.496715      9.784455
  H      -1.065733     -1.883231     10.213363
  H      -1.088969     -2.722516      7.865844
  H      -2.191012     -3.620332      8.905438
  H      -0.169405     -6.800887      8.948119
  H      -1.565536     -5.978555      9.688869
  H       0.082669     -5.548345     10.174407
  H       1.498277     -5.424162      7.549651
  H       1.559907     -4.144119      8.775866
  H       1.115480     -3.744065      7.100016
  H      -0.389997     -5.890121      6.388745
  H      -1.165374     -4.317282      6.238760
  H      -3.531462     -5.367844      8.568843
  H      -3.620316     -4.120002      7.319441
  H      -4.602394     -5.604037      7.174033
  H      -3.337159     -7.927105      6.843612
  H      -1.560857     -7.912503      7.050425
  H      -2.605954     -7.378751      8.361863
  N      -4.051122     -3.325070      5.165036
  N      -3.970532     -2.256269      5.937356
  H      -3.606591     -1.421007      5.467639
  H      -4.807413     -2.077559      6.500216
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5716.062071310198
  N      -3.057911     -3.931102      2.527433
  C      -3.155432     -4.711732      1.285312
  C      -2.805365     -6.149264      1.590781
  N      -3.612927     -6.596133      2.744563
  C      -4.967512     -7.022859      2.330478
  C      -5.916340     -6.780277      3.479845
  N      -5.783427     -5.392688      3.960891
  Mo     -3.910017     -4.753390      4.147557
  N      -2.804284     -5.961173      5.275868
  C      -1.989716     -6.914627      4.501547
  C      -2.903291     -7.632775      3.531241
  H      -1.505542     -7.651928      5.151965
  H      -1.179454     -6.394512      3.960527
  H      -3.644782     -8.210704      4.098769
  H      -2.361376     -8.320403      2.860254
  H      -6.939595     -6.980286      3.133104
  H      -5.719692     -7.493822      4.300568
  H      -5.271609     -6.408012      1.472902
  H      -4.960787     -8.079534      2.014158
  H      -2.450540     -4.362133      0.525239
  H      -4.162662     -4.634070      0.836521
  H      -1.745394     -6.204792      1.873349
  H      -2.969330     -6.812854      0.724625
  C       0.428424      1.030601      1.028437
  C      -0.365317     -0.161609      1.570196
  C      -1.304620     -0.863900      0.564543
  C      -2.440906      0.084566      0.142741
  C      -0.517664     -1.226106     -0.711674
  C      -1.852819     -2.243645      1.066842
  C      -2.533403     -2.489928      2.443291
  C      -1.499707     -2.341204      3.570999
  C      -3.718160     -1.528445      2.610704
  C      -6.690544     -2.694482      0.313093
  C      -6.800647     -3.655596      1.495043
  C      -8.138188     -3.637002      2.265746
  C      -8.441021     -2.224147      2.797408
  C      -9.291257     -4.031125      1.321132
  C      -8.159299     -4.712836      3.389353
  C      -7.081349     -4.858101      4.508268
  C      -7.635918     -5.864141      5.543787
  C      -6.887402     -3.538979      5.248157
  C      -0.547334     -2.794344      9.957982
  C      -1.154641     -3.442971      8.713132
  C      -0.481993     -4.751352      8.222121
  C      -0.529362     -5.830370      9.313369
  C       0.996299     -4.465560      7.890188
  C      -1.121059     -5.209292      6.877424
  C      -2.493905     -5.932233      6.750575
  C      -3.638399     -5.236866      7.493806
  C      -2.460503     -7.389223      7.270780
  H      -0.225580      1.803227      0.598865
  H       1.001899      1.500538      1.840104
  H       1.146631      0.729505      0.253534
  H       0.344451     -0.903698      1.971856
  H      -0.964351      0.190076      2.424876
  H      -3.154769     -0.433246     -0.516199
  H      -2.996197      0.489535      0.997341
  H      -2.035603      0.937241     -0.419463
  H       0.368561     -1.835148     -0.476465
  H      -0.183365     -0.323997     -1.240493
  H      -1.150443     -1.800968     -1.405029
  H      -2.573717     -2.524280      0.284787
  H      -1.011418     -2.954726      0.999286
  H      -1.223312     -1.293917      3.730810
  H      -0.587417     -2.902301      3.323775
  H      -1.878299     -2.744060      4.516408
  H      -4.352541     -1.818835      3.454353
  H      -3.368678     -0.501049      2.777553
  H      -4.350775     -1.531414      1.713521
  H      -5.696779     -2.776114     -0.153763
  H      -7.433790     -2.905502     -0.467636
  H      -6.818020     -1.647866      0.623858
  H      -5.985895     -3.445068      2.202134
  H      -6.630215     -4.685751      1.136454
  H      -8.714276     -1.551741      1.972461
  H      -9.289699     -2.245588      3.497096
  H      -7.584210     -1.774192      3.315103
  H     -10.244406     -4.081234      1.868754
  H      -9.111129     -5.017511      0.866621
  H      -9.415243     -3.299575      0.511529
  H      -8.252627     -5.689489      2.888677
  H      -9.114035     -4.582843      3.926403
  H      -6.871724     -6.084539      6.303463
  H      -7.955487     -6.809029      5.085380
  H      -8.509222     -5.430184      6.049326
  H      -7.869968     -3.137101      5.526470
  H      -6.314786     -3.706647      6.170963
  H      -6.374211     -2.792209      4.633860
  H      -0.574562     -3.469149     10.825821
  H       0.496553     -2.488400      9.802623
  H      -1.114500     -1.892209     10.230128
  H      -1.127508     -2.719137      7.879027
  H      -2.217388     -3.639244      8.912418
  H      -0.141977     -6.789854      8.940506
  H      -1.549974     -5.993720      9.689017
  H       0.093177     -5.537574     10.170343
  H       1.498039     -5.381079      7.541536
  H       1.543192     -4.103275      8.771079
  H       1.085754     -3.705825      7.097219
  H      -0.387898     -5.868489      6.381784
  H      -1.191664     -4.308275      6.244311
  H      -3.536681     -5.406129      8.573155
  H      -3.650842     -4.158812      7.324967
  H      -4.603453     -5.661935      7.178818
  H      -3.296257     -7.958994      6.837951
  H      -1.520457     -7.911372      7.050104
  H      -2.580549     -7.400838      8.359697
  N      -4.031961     -3.337050      5.174759
  N      -3.953632     -2.274212      5.954066
  H      -3.573164     -1.439187      5.498806
  H      -4.796828     -2.090873      6.506044
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5716.062119013742
  N      -3.048184     -3.938918      2.530458
  C      -3.153628     -4.717234      1.286918
  C      -2.809447     -6.157062      1.587102
  N      -3.615934     -6.605126      2.740942
  C      -4.973731     -7.024031      2.329930
  C      -5.919782     -6.777490      3.480400
  N      -5.778136     -5.391463      3.964386
  Mo     -3.899976     -4.765167      4.150137
  N      -2.798658     -5.984192      5.270835
  C      -1.988356     -6.936634      4.490864
  C      -2.907786     -7.647801      3.520824
  H      -1.502924     -7.676273      5.136886
  H      -1.179499     -6.416211      3.947943
  H      -3.649750     -8.224889      4.088725
  H      -2.370696     -8.334416      2.845026
  H      -6.944505     -6.970064      3.133629
  H      -5.727409     -7.493549      4.299723
  H      -5.276323     -6.408724      1.472265
  H      -4.973388     -8.081064      2.014924
  H      -2.450546     -4.368961      0.524793
  H      -4.162630     -4.635739      0.842449
  H      -1.749214     -6.217667      1.867870
  H      -2.977635     -6.816410      0.718466
  C       0.417662      1.032397      1.010064
  C      -0.365960     -0.163714      1.556632
  C      -1.308935     -0.870498      0.557084
  C      -2.449647      0.074555      0.140800
  C      -0.527360     -1.232308     -0.722466
  C      -1.849213     -2.251561      1.064179
  C      -2.522415     -2.497993      2.444806
  C      -1.482712     -2.350383      3.565786
  C      -3.704629     -1.534922      2.619113
  C      -6.676857     -2.687928      0.318984
  C      -6.789648     -3.643673      1.504539
  C      -8.125118     -3.616782      2.278230
  C      -8.415492     -2.202486      2.812184
  C      -9.283258     -4.001232      1.335680
  C      -8.150389     -4.695423      3.398565
  C      -7.070938     -4.850427      4.515096
  C      -7.630605     -5.855674      5.548436
  C      -6.866060     -3.535142      5.258444
  C      -0.621578     -2.786270      9.962648
  C      -1.208103     -3.444108      8.712655
  C      -0.502794     -4.733845      8.218647
  C      -0.524635     -5.816877      9.306725
  C       0.968362     -4.411161      7.888495
  C      -1.131412     -5.201630      6.872913
  C      -2.487102     -5.954891      6.745186
  C      -3.648321     -5.289808      7.491750
  C      -2.419954     -7.411230      7.263389
  H      -0.243087      1.802439      0.586341
  H       0.994942      1.504482      1.817592
  H       1.130849      0.734969      0.229124
  H       0.349650     -0.903957      1.951207
  H      -0.960565      0.184709      2.415605
  H      -3.170754     -0.445922     -0.507700
  H      -2.995874      0.485354      0.998305
  H      -2.048896      0.923508     -0.430007
  H       0.361099     -1.839115     -0.490141
  H      -0.197247     -0.329624     -1.253067
  H      -1.161437     -1.809158     -1.413041
  H      -2.573479     -2.534703      0.286318
  H      -1.006116     -2.959946      0.992944
  H      -1.196076     -1.304449      3.716444
  H      -0.576459     -2.920953      3.317896
  H      -1.861027     -2.742094      4.515487
  H      -4.331763     -1.820514      3.469472
  H      -3.352042     -0.508130      2.779313
  H      -4.344686     -1.539817      1.728026
  H      -5.685278     -2.778270     -0.150352
  H      -7.424100     -2.898935     -0.457850
  H      -6.798951     -1.639375      0.624147
  H      -5.973021     -3.437899      2.210821
  H      -6.625860     -4.675628      1.148032
  H      -8.683655     -1.527246      1.987874
  H      -9.264236     -2.216605      3.512012
  H      -7.554260     -1.761146      3.329806
  H     -10.234663     -4.047758      1.886608
  H      -9.109041     -4.986727      0.877466
  H      -9.407657     -3.266348      0.529134
  H      -8.248460     -5.669668      2.894132
  H      -9.103544     -4.563738      3.937662
  H      -6.866119     -6.083214      6.305507
  H      -7.957675     -6.796628      5.087524
  H      -8.499321     -5.417698      6.057776
  H      -7.845366     -3.127258      5.539246
  H      -6.292821     -3.709323      6.179318
  H      -6.348078     -2.790805      4.645132
  H      -0.641853     -3.463203     10.828929
  H       0.417418     -2.460296      9.814951
  H      -1.207689     -1.895829     10.232750
  H      -1.195203     -2.716603      7.881571
  H      -2.266810     -3.666691      8.906400
  H      -0.111439     -6.765172      8.932857
  H      -1.541618     -6.007729      9.679343
  H       0.088039     -5.509912     10.165799
  H       1.492497     -5.313208      7.537660
  H       1.506206     -4.038104      8.770370
  H       1.039393     -3.647373      7.097575
  H      -0.384016     -5.841989      6.373655
  H      -1.224169     -4.300642      6.243159
  H      -3.541683     -5.457643      8.570982
  H      -3.689509     -4.212496      7.323998
  H      -4.602061     -5.739846      7.176684
  H      -3.243774     -7.999532      6.832071
  H      -1.468879     -7.911876      7.040638
  H      -2.538142     -7.426566      8.352467
  N      -4.005161     -3.351126      5.182723
  N      -3.927076     -2.293577      5.968419
  H      -3.528788     -1.460102      5.526533
  H      -4.776264     -2.103889      6.507977
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5716.062161182986
  N      -3.047725     -3.942778      2.532759
  C      -3.160178     -4.718997      1.288271
  C      -2.816784     -6.159804      1.584679
  N      -3.620624     -6.609415      2.739653
  C      -4.979807     -7.026029      2.331974
  C      -5.922774     -6.779281      3.484639
  N      -5.778613     -5.393049      3.968250
  Mo     -3.898597     -4.770298      4.152615
  N      -2.799965     -5.995018      5.269883
  C      -1.990656     -6.945376      4.485583
  C      -2.911642     -7.654395      3.515852
  H      -1.501482     -7.684716      5.129039
  H      -1.184404     -6.422891      3.940608
  H      -3.653552     -8.232275      4.083153
  H      -2.375668     -8.339014      2.837162
  H      -6.948267     -6.970685      3.139474
  H      -5.729618     -7.495583      4.303563
  H      -5.283885     -6.410301      1.475018
  H      -4.982109     -8.083104      2.016896
  H      -2.460091     -4.370461      0.523491
  H      -4.171189     -4.635703      0.848862
  H      -1.756064     -6.221219      1.863418
  H      -2.987404     -6.817072      0.714925
  C       0.419984      1.025835      1.008307
  C      -0.360623     -0.171198      1.555658
  C      -1.304693     -0.878475      0.557200
  C      -2.444104      0.067523      0.140212
  C      -0.523512     -1.242763     -0.722291
  C      -1.845949     -2.258379      1.065380
  C      -2.517947     -2.503021      2.447023
  C      -1.475776     -2.358312      3.565957
  C      -3.696662     -1.536017      2.624184
  C      -6.671214     -2.675158      0.324271
  C      -6.785863     -3.633661      1.507780
  C      -8.121839     -3.609427      2.280026
  C      -8.411784     -2.196907      2.818765
  C      -9.279025     -3.990180      1.335061
  C      -8.148358     -4.691514      3.397040
  C      -7.070907     -4.848040      4.516107
  C      -7.634908     -5.850927      5.549493
  C      -6.864537     -3.532618      5.258795
  C      -0.652402     -2.785104      9.968913
  C      -1.235050     -3.446421      8.718679
  C      -0.509318     -4.719859      8.211673
  C      -0.502969     -5.809302      9.293661
  C       0.953153     -4.368393      7.873005
  C      -1.139166     -5.190478      6.867359
  C      -2.484660     -5.962396      6.743213
  C      -3.654790     -5.316024      7.492988
  C      -2.393857     -7.416712      7.262133
  H      -0.242929      1.796641      0.590140
  H       1.000737      1.496535      1.814284
  H       1.129206      0.730509      0.222866
  H       0.356238     -0.911515      1.947105
  H      -0.954174      0.176495      2.415850
  H      -3.170116     -0.452967     -0.502470
  H      -2.985641      0.485434      0.997416
  H      -2.042423      0.911628     -0.436681
  H       0.364018     -1.850422     -0.489140
  H      -0.192000     -0.341462     -1.254098
  H      -1.158006     -1.819310     -1.412757
  H      -2.572186     -2.540239      0.289110
  H      -1.004705     -2.968448      0.992381
  H      -1.184458     -1.313230      3.714045
  H      -0.572277     -2.933086      3.317683
  H      -1.853859     -2.745991      4.517382
  H      -4.322511     -1.817416      3.477655
  H      -3.340103     -0.509634      2.781127
  H      -4.339892     -1.540883      1.734673
  H      -5.680574     -2.766948     -0.146273
  H      -7.420500     -2.882826     -0.451726
  H      -6.791039     -1.626985      0.631243
  H      -5.970602     -3.428530      2.216058
  H      -6.620634     -4.664601      1.149813
  H      -8.675855     -1.518337      1.995829
  H      -9.263179     -2.212178      3.515313
  H      -7.552098     -1.758962      3.341678
  H     -10.229717     -4.041069      1.886976
  H      -9.103735     -4.972657      0.871008
  H      -9.405812     -3.250773      0.532931
  H      -8.242701     -5.664388      2.888825
  H      -9.103374     -4.563534      3.933660
  H      -6.871973     -6.078852      6.308435
  H      -7.963135     -6.791657      5.088909
  H      -8.503651     -5.410247      6.057010
  H      -7.844090     -3.123905      5.538545
  H      -6.291781     -3.706764      6.180241
  H      -6.345324     -2.788760      4.645837
  H      -0.656550     -3.466434     10.832125
  H       0.380165     -2.441308      9.817043
  H      -1.251768     -1.905715     10.246901
  H      -1.241910     -2.714092      7.891736
  H      -2.287944     -3.690149      8.918180
  H      -0.071985     -6.746753      8.912576
  H      -1.513814     -6.022981      9.670612
  H       0.107550     -5.494371     10.151525
  H       1.490843     -5.257883      7.510542
  H       1.491218     -3.993020      8.753932
  H       1.004048     -3.597050      7.087843
  H      -0.386073     -5.818422      6.360875
  H      -1.247923     -4.288723      6.241735
  H      -3.543574     -5.481747      8.572027
  H      -3.715445     -4.239740      7.325577
  H      -4.601014     -5.782069      7.178839
  H      -3.213680     -8.016825      6.839397
  H      -1.438542     -7.905517      7.031835
  H      -2.501937     -7.431756      8.352182
  N      -3.997865     -3.358727      5.188014
  N      -3.922083     -2.306069      5.979780
  H      -3.515411     -1.472181      5.546241
  H      -4.774481     -2.116437      6.514927
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5716.062228827120
  N      -3.045445     -3.957142      2.541497
  C      -3.168694     -4.727975      1.294015
  C      -2.832469     -6.171770      1.583313
  N      -3.637052     -6.622940      2.737134
  C      -4.998455     -7.032065      2.330256
  C      -5.937485     -6.786619      3.486413
  N      -5.787351     -5.401431      3.971897
  Mo     -3.903982     -4.785446      4.157171
  N      -2.813173     -6.021686      5.270246
  C      -2.007866     -6.970781      4.479291
  C      -2.931711     -7.673823      3.509169
  H      -1.515745     -7.711474      5.119073
  H      -1.203589     -6.447224      3.931938
  H      -3.676629     -8.250827      4.073707
  H      -2.397984     -8.357025      2.827168
  H      -6.964335     -6.974346      3.143111
  H      -5.744117     -7.505622      4.302925
  H      -5.302131     -6.410950      1.476786
  H      -5.006528     -8.087828      2.010161
  H      -2.469149     -4.381610      0.527792
  H      -4.180895     -4.636102      0.859310
  H      -1.771831     -6.238312      1.861582
  H      -3.006525     -6.824053      0.710452
  C       0.418288      1.020190      1.032669
  C      -0.354858     -0.183186      1.575502
  C      -1.291908     -0.893577      0.573103
  C      -2.431839      0.049873      0.149027
  C      -0.502838     -1.257277     -0.701905
  C      -1.833713     -2.274105      1.078538
  C      -2.509362     -2.518555      2.457804
  C      -1.467214     -2.378631      3.577585
  C      -3.683098     -1.545583      2.636818
  C      -6.650409     -2.655883      0.335591
  C      -6.776998     -3.621674      1.513292
  C      -8.115194     -3.594622      2.281006
  C      -8.400427     -2.182491      2.825188
  C      -9.270549     -3.965715      1.330757
  C      -8.150945     -4.681010      3.394567
  C      -7.077698     -4.847478      4.516518
  C      -7.652142     -5.848541      5.546314
  C      -6.863618     -3.536246      5.264036
  C      -0.694948     -2.763970      9.948469
  C      -1.276643     -3.441461      8.706459
  C      -0.516363     -4.686766      8.181263
  C      -0.449882     -5.777580      9.259751
  C       0.925866     -4.282597      7.815949
  C      -1.154513     -5.174077      6.846907
  C      -2.483382     -5.977759      6.739998
  C      -3.662918     -5.359577      7.499633
  C      -2.349161     -7.425981      7.264494
  H      -0.249848      1.790509      0.621770
  H       0.998733      1.489072      1.839555
  H       1.126408      0.733563      0.243531
  H       0.365624     -0.920394      1.966551
  H      -0.953733      0.159598      2.433767
  H      -3.158632     -0.473849     -0.489667
  H      -2.974408      0.474489      1.002473
  H      -2.030430      0.890055     -0.434094
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  H      -0.170885     -0.356550     -1.234461
  H      -1.132199     -1.835854     -1.394976
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  H      -1.170769     -1.334888      3.724007
  H      -0.566662     -2.959310      3.332170
  H      -1.848322     -2.760046      4.529584
  H      -4.312466     -1.822676      3.489228
  H      -3.321262     -0.521112      2.795210
  H      -4.324786     -1.546036      1.745877
  H      -5.661131     -2.754230     -0.136295
  H      -7.402439     -2.849845     -0.441174
  H      -6.759429     -1.608666      0.649977
  H      -5.964473     -3.421773      2.225956
  H      -6.613924     -4.651054      1.151584
  H      -8.654348     -1.498350      2.003235
  H      -9.257022     -2.196405      3.515937
  H      -7.543138     -1.751537      3.357358
  H     -10.221198     -4.019184      1.883315
  H      -9.097815     -4.945008      0.858120
  H      -9.395663     -3.219138      0.534463
  H      -8.246555     -5.651572      2.881255
  H      -9.108039     -4.551799      3.927295
  H      -6.892412     -6.082597      6.306275
  H      -7.985788     -6.785965      5.083283
  H      -8.519225     -5.402835      6.052754
  H      -7.841663     -3.124154      5.544788
  H      -6.293093     -3.717293      6.185234
  H      -6.339822     -2.791727      4.655457
  H      -0.663507     -3.445825     10.810646
  H       0.323592     -2.387414      9.780605
  H      -1.317382     -1.904573     10.237813
  H      -1.324316     -2.707631      7.882441
  H      -2.316508     -3.722764      8.923761
  H       0.011657     -6.696320      8.869430
  H      -1.445341     -6.031592      9.652736
  H       0.161482     -5.440565     10.108794
  H       1.486480     -5.149438      7.434363
  H       1.469053     -3.896170      8.689203
  H       0.933457     -3.503440      7.037013
  H      -0.395079     -5.785555      6.330239
  H      -1.291756     -4.276574      6.221802
  H      -3.538828     -5.520163      8.578232
  H      -3.755373     -4.285429      7.332320
  H      -4.598601     -5.850775      7.191818
  H      -3.163883     -8.048080      6.863900
  H      -1.388327     -7.895303      7.017366
  H      -2.432947     -7.435631      8.356622
  N      -3.991889     -3.375676      5.196404
  N      -3.915682     -2.329637      5.997641
  H      -3.496427     -1.497617      5.572844
  H      -4.773352     -2.136044      6.522827
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5716.062245252177
  N      -3.047445     -3.978880      2.559712
  C      -3.186660     -4.738582      1.306539
  C      -2.861727     -6.187754      1.581856
  N      -3.667366     -6.642810      2.733435
  C      -5.032757     -7.038427      2.327406
  C      -5.964521     -6.794741      3.490039
  N      -5.804198     -5.411881      3.978762
  Mo     -3.914534     -4.810973      4.168058
  N      -2.837883     -6.069659      5.272555
  C      -2.039595     -7.015019      4.469052
  C      -2.968479     -7.705341      3.496297
  H      -1.544890     -7.761039      5.100437
  H      -1.236827     -6.489688      3.920369
  H      -3.717885     -8.282313      4.054963
  H      -2.438815     -8.384917      2.807529
  H      -6.994063     -6.976689      3.151237
  H      -5.769840     -7.518237      4.302341
  H      -5.335596     -6.407693      1.480454
  H      -5.051014     -8.091438      1.998042
  H      -2.487540     -4.393633      0.538933
  H      -4.199999     -4.631937      0.879006
  H      -1.800985     -6.263706      1.857736
  H      -3.042175     -6.830947      0.703554
  C       0.445509      0.985353      1.072072
  C      -0.327031     -0.219962      1.609514
  C      -1.265376     -0.923886      0.603949
  C      -2.399609      0.026348      0.177094
  C      -0.473960     -1.290514     -0.670026
  C      -1.818297     -2.301226      1.103924
  C      -2.495943     -2.544843      2.481609
  C      -1.450151     -2.419918      3.599900
  C      -3.657305     -1.559000      2.670312
  C      -6.621864     -2.621012      0.353855
  C      -6.765766     -3.600952      1.519199
  C      -8.108727     -3.572851      2.277520
  C      -8.391545     -2.162822      2.830386
  C      -9.259603     -3.931979      1.317785
  C      -8.156461     -4.665645      3.385139
  C      -7.092457     -4.843045      4.514221
  C      -7.684279     -5.838075      5.540468
  C      -6.868256     -3.535130      5.264842
  C      -0.777138     -2.743037      9.933511
  C      -1.358224     -3.439556      8.701802
  C      -0.532154     -4.616647      8.121303
  C      -0.331867     -5.713056      9.178048
  C       0.856673     -4.098290      7.697874
  C      -1.189648     -5.131001      6.807314
  C      -2.477787     -6.003364      6.734935
  C      -3.675752     -5.448217      7.514943
  C      -2.250371     -7.435203      7.269041
  H      -0.224296      1.762479      0.678088
  H       1.035227      1.443786      1.878214
  H       1.144605      0.705817      0.272504
  H       0.393429     -0.959385      1.995653
  H      -0.925923      0.120510      2.469187
  H      -3.132662     -0.494155     -0.456735
  H      -2.938662      0.460735      1.028610
  H      -1.993930      0.859909     -0.412463
  H       0.410848     -1.900503     -0.429900
  H      -0.136178     -0.392713     -1.203227
  H      -1.104570     -1.865131     -1.365078
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  H      -0.985128     -3.020751      1.026930
  H      -1.136505     -1.380953      3.741869
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  H      -1.836659     -2.788256      4.554410
  H      -4.286382     -1.828472      3.526061
  H      -3.283297     -0.538366      2.828494
  H      -4.303267     -1.551338      1.781444
  H      -5.633227     -2.725665     -0.118187
  H      -7.376075     -2.793227     -0.426447
  H      -6.716109     -1.576417      0.682496
  H      -5.957463     -3.409794      2.239461
  H      -6.604952     -4.627095      1.149253
  H      -8.627743     -1.469723      2.010377
  H      -9.258551     -2.177283      3.508219
  H      -7.540837     -1.741368      3.380576
  H     -10.210998     -3.993547      1.868884
  H      -9.086868     -4.905019      0.831071
  H      -9.382992     -3.174288      0.531203
  H      -8.250218     -5.633271      2.864826
  H      -9.117894     -4.536447      3.909951
  H      -6.931804     -6.078065      6.305569
  H      -8.024075     -6.772800      5.076297
  H      -8.550713     -5.383106      6.040483
  H      -7.843842     -3.114671      5.542571
  H      -6.304406     -3.724155      6.188815
  H      -6.334609     -2.792918      4.661711
  H      -0.670940     -3.432471     10.783711
  H       0.208327     -2.298827      9.736017
  H      -1.443184     -1.929979     10.258267
  H      -1.492368     -2.697565      7.894865
  H      -2.365273     -3.799793      8.953747
  H       0.185278     -6.585938      8.753500
  H      -1.285209     -6.052028      9.610159
  H       0.286655     -5.338009     10.005894
  H       1.461298     -4.911424      7.268260
  H       1.412005     -3.690637      8.553866
  H       0.766877     -3.304452      6.939080
  H      -0.418500     -5.702124      6.262284
  H      -1.391180     -4.239896      6.191669
  H      -3.524686     -5.597752      8.591999
  H      -3.836258     -4.381416      7.349293
  H      -4.585944     -5.993124      7.220520
  H      -3.045076     -8.106179      6.909039
  H      -1.276124     -7.857050      6.992384
  H      -2.291753     -7.432379      8.363165
  N      -3.985578     -3.409231      5.220113
  N      -3.917332     -2.376643      6.038220
  H      -3.460192     -1.549360      5.643006
  H      -4.786043     -2.176185      6.542018
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5716.062332282797
  N      -3.049777     -3.967299      2.549920
  C      -3.176016     -4.731989      1.299329
  C      -2.845695     -6.178475      1.583105
  N      -3.653855     -6.630689      2.734154
  C      -5.016309     -7.033058      2.324121
  C      -5.952524     -6.791137      3.483753
  N      -5.799372     -5.407931      3.972189
  Mo     -3.914376     -4.796244      4.160564
  N      -2.831484     -6.042059      5.272889
  C      -2.030380     -6.992391      4.478983
  C      -2.954894     -7.687504      3.504611
  H      -1.543245     -7.738451      5.116677
  H      -1.221846     -6.471698      3.934646
  H      -3.704243     -8.263741      4.063804
  H      -2.421867     -8.370226      2.821585
  H      -6.980584     -6.977566      3.143110
  H      -5.756825     -7.513025      4.297213
  H      -5.318850     -6.404303      1.475778
  H      -5.028240     -8.086286      1.995641
  H      -2.473339     -4.386110      0.535262
  H      -4.186744     -4.631613      0.864060
  H      -1.785547     -6.249800      1.862054
  H      -3.021020     -6.827236      0.707910
  C       0.442875      0.998558      1.070212
  C      -0.336552     -0.204052      1.606027
  C      -1.272262     -0.907334      0.597484
  C      -2.406686      0.042011      0.169562
  C      -0.478580     -1.271583     -0.675428
  C      -1.825271     -2.285824      1.095830
  C      -2.505842     -2.531267      2.471962
  C      -1.464638     -2.400293      3.594462
  C      -3.674531     -1.552652      2.653226
  C      -6.644643     -2.637828      0.345566
  C      -6.778868     -3.616758      1.512559
  C      -8.119849     -3.592562      2.275073
  C      -8.409040     -2.182395      2.823439
  C      -9.271956     -3.961612      1.319992
  C      -8.158684     -4.681382      3.386600
  C      -7.090274     -4.849503      4.511926
  C      -7.669950     -5.848538      5.540997
  C      -6.874368     -3.538591      5.260044
  C      -0.708374     -2.748139      9.931573
  C      -1.300799     -3.435693      8.700329
  C      -0.515465     -4.651782      8.145294
  C      -0.382166     -5.745506      9.213951
  C       0.900921     -4.196939      7.743052
  C      -1.169668     -5.152809      6.824510
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  C      -3.669106     -5.383533      7.504791
  C      -2.311634     -7.421776      7.275144
  H      -0.222257      1.775018      0.666760
  H       1.027046      1.458894      1.879541
  H       1.148520      0.714426      0.277884
  H       0.380356     -0.943752      1.998358
  H      -0.937829      0.138930      2.463089
  H      -3.132254     -0.478370     -0.473513
  H      -2.953139      0.467077      1.020902
  H      -2.000569      0.881710     -0.411064
  H       0.406427     -1.880815     -0.434749
  H      -0.141009     -0.372337     -1.206442
  H      -1.107869     -1.846446     -1.371725
  H      -2.550104     -2.558863      0.315189
  H      -0.989892     -3.003320      1.022491
  H      -1.161720     -1.358804      3.741975
  H      -0.567789     -2.988162      3.352331
  H      -1.849945     -2.778669      4.546401
  H      -4.306746     -1.829677      3.503950
  H      -3.307953     -0.529944      2.815893
  H      -4.314980     -1.546762      1.760539
  H      -5.655933     -2.736905     -0.127791
  H      -7.398263     -2.815095     -0.434162
  H      -6.743361     -1.593455      0.674151
  H      -5.967652     -3.422419      2.228851
  H      -6.616707     -4.643209      1.142669
  H      -8.656630     -1.494225      2.002913
  H      -9.270424     -2.200768      3.507911
  H      -7.556650     -1.752443      3.364598
  H     -10.223341     -4.021728      1.870588
  H      -9.096945     -4.937814      0.840768
  H      -9.396452     -3.210242      0.527796
  H      -8.252474     -5.651530      2.871578
  H      -9.117837     -4.552370      3.915489
  H      -6.913425     -6.082590      6.303924
  H      -8.003734     -6.786506      5.078653
  H      -8.538278     -5.400150      6.043075
  H      -7.851643     -3.124116      5.539896
  H      -6.306482     -3.722249      6.182840
  H      -6.348235     -2.794085      4.653468
  H      -0.634870     -3.432848     10.788692
  H       0.293822     -2.340265      9.740646
  H      -1.348576     -1.909384     10.241638
  H      -1.394682     -2.698576      7.883630
  H      -2.324633     -3.752207      8.942804
  H       0.097409     -6.646014      8.803706
  H      -1.355676     -6.034010      9.635121
  H       0.242446     -5.392905     10.046880
  H       1.478307     -5.040367      7.335749
  H       1.455883     -3.801399      8.604531
  H       0.859712     -3.410329      6.973136
  H      -0.409154     -5.752228      6.295584
  H      -1.332458     -4.259026      6.200846
  H      -3.532069     -5.533087      8.583335
  H      -3.787957     -4.312570      7.332256
  H      -4.595786     -5.897470      7.207079
  H      -3.120719     -8.066102      6.899802
  H      -1.346472     -7.873709      7.013820
  H      -2.371895     -7.419014      8.368419
  N      -4.001445     -3.390932      5.206423
  N      -3.931687     -2.348650      6.012270
  H      -3.492225     -1.519653      5.599823
  H      -4.795213     -2.150868      6.526069
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5716.062386031200
  N      -3.043520     -3.976946      2.555127
  C      -3.167051     -4.739947      1.303048
  C      -2.845442     -6.188415      1.586014
  N      -3.659503     -6.639124      2.733507
  C      -5.022540     -7.034648      2.318715
  C      -5.960453     -6.791531      3.476936
  N      -5.801853     -5.410930      3.970034
  Mo     -3.914906     -4.807112      4.161709
  N      -2.835876     -6.057578      5.273393
  C      -2.039808     -7.012388      4.480782
  C      -2.967321     -7.700299      3.503843
  H      -1.561800     -7.764163      5.118544
  H      -1.225004     -6.497808      3.939940
  H      -3.720086     -8.273355      4.061603
  H      -2.437283     -8.385739      2.821218
  H      -6.988639     -6.972139      3.134006
  H      -5.769764     -7.517032      4.288442
  H      -5.320083     -6.401888      1.471660
  H      -5.037587     -8.086712      1.986901
  H      -2.458440     -4.397125      0.543181
  H      -4.174880     -4.633571      0.862184
  H      -1.786521     -6.266145      1.867862
  H      -3.021000     -6.834886      0.709168
  C       0.439232      0.999562      1.079112
  C      -0.339283     -0.204427      1.614630
  C      -1.271911     -0.910330      0.605282
  C      -2.408772      0.035738      0.176622
  C      -0.476132     -1.271698     -0.666525
  C      -1.821689     -2.291102      1.102755
  C      -2.502858     -2.539428      2.478227
  C      -1.463214     -2.406359      3.601609
  C      -3.674164     -1.564027      2.657981
  C      -6.634748     -2.632992      0.349366
  C      -6.773333     -3.613244      1.514439
  C      -8.113665     -3.581707      2.278279
  C      -8.394354     -2.171112      2.828835
  C      -9.268648     -3.942378      1.323639
  C      -8.158492     -4.672139      3.387589
  C      -7.090660     -4.848876      4.511452
  C      -7.674181     -5.848395      5.537965
  C      -6.868855     -3.540923      5.262979
  C      -0.726660     -2.732159      9.914957
  C      -1.319773     -3.430814      8.690652
  C      -0.521699     -4.636558      8.131917
  C      -0.365196     -5.726258      9.201649
  C       0.885276     -4.162261      7.718033
  C      -1.177310     -5.149387      6.816770
  C      -2.483226     -5.993689      6.738472
  C      -3.672553     -5.407732      7.508576
  C      -2.291699     -7.430223      7.275869
  H      -0.226502      1.774304      0.672670
  H       1.020756      1.461779      1.889220
  H       1.147424      0.715735      0.289140
  H       0.378369     -0.942182      2.009837
  H      -0.942258      0.138213      2.470341
  H      -3.129685     -0.486807     -0.469912
  H      -2.959422      0.455702      1.027502
  H      -2.004834      0.878924     -0.400459
  H       0.410437     -1.878297     -0.425013
  H      -0.140977     -0.370907     -1.196697
  H      -1.103123     -1.848574     -1.363223
  H      -2.544101     -2.565728      0.320404
  H      -0.983639     -3.005840      1.030832
  H      -1.157817     -1.365095      3.745001
  H      -0.567706     -2.997817      3.363690
  H      -1.851577     -2.779179      4.554529
  H      -4.304813     -1.842585      3.508882
  H      -3.309995     -0.540669      2.820285
  H      -4.314335     -1.559546      1.765632
  H      -5.647239     -2.737573     -0.125641
  H      -7.389972     -2.803265     -0.430276
  H      -6.725688     -1.588675      0.680895
  H      -5.959683     -3.426985      2.229904
  H      -6.619322     -4.640191      1.141485
  H      -8.639679     -1.480262      2.010186
  H      -9.254622     -2.186068      3.514833
  H      -7.538392     -1.746760      3.368611
  H     -10.220816     -3.996936      1.873303
  H      -9.099551     -4.919099      0.843789
  H      -9.387623     -3.189850      0.532024
  H      -8.260197     -5.640612      2.871656
  H      -9.115982     -4.537146      3.918209
  H      -6.918488     -6.087698      6.300006
  H      -8.011532     -6.783823      5.073070
  H      -8.540837     -5.398401      6.041358
  H      -7.843763     -3.121596      5.543481
  H      -6.302829     -3.730178      6.185691
  H      -6.338638     -2.798136      4.657875
  H      -0.637648     -3.413519     10.773402
  H       0.268851     -2.312022      9.715090
  H      -1.375301     -1.900904     10.227603
  H      -1.431988     -2.696811      7.873166
  H      -2.336891     -3.761529      8.942747
  H       0.119485     -6.622676      8.788282
  H      -1.330889     -6.024256      9.634194
  H       0.264694     -5.364715     10.026686
  H       1.472043     -4.998755      7.309945
  H       1.440445     -3.755460      8.574017
  H       0.827373     -3.379133      6.945443
  H      -0.412547     -5.742354      6.286083
  H      -1.352507     -4.259070      6.191376
  H      -3.530412     -5.556191      8.586531
  H      -3.803851     -4.338061      7.336531
  H      -4.594412     -5.931704      7.214501
  H      -3.093113     -8.085636      6.903273
  H      -1.320721     -7.869294      7.013243
  H      -2.350417     -7.426512      8.369393
  N      -3.996283     -3.402391      5.209185
  N      -3.923954     -2.359884      6.015568
  H      -3.476318     -1.534441      5.606020
  H      -4.789966     -2.153163      6.521342
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5716.062423156014
  N      -3.048127     -3.990026      2.564620
  C      -3.169975     -4.745293      1.308064
  C      -2.859141     -6.197491      1.584545
  N      -3.680639     -6.648839      2.726772
  C      -5.044347     -7.034529      2.304730
  C      -5.982311     -6.794810      3.463796
  N      -5.818459     -5.418916      3.966422
  Mo     -3.929319     -4.823927      4.163301
  N      -2.854966     -6.083477      5.273026
  C      -2.068038     -7.044481      4.479825
  C      -2.998418     -7.717804      3.494983
  H      -1.607596     -7.808933      5.115284
  H      -1.240844     -6.540274      3.947733
  H      -3.756257     -8.289246      4.047281
  H      -2.471008     -8.404643      2.811792
  H      -7.011094     -6.969948      3.120854
  H      -5.793573     -7.526697      4.270139
  H      -5.336814     -6.392546      1.462941
  H      -5.063003     -8.083300      1.963413
  H      -2.455691     -4.402664      0.553342
  H      -4.174928     -4.629451      0.862988
  H      -1.801507     -6.284955      1.868297
  H      -3.036095     -6.838741      0.704165
  C       0.487685      0.963614      1.131425
  C      -0.305397     -0.236192      1.656874
  C      -1.242456     -0.925983      0.640789
  C      -2.369404      0.033589      0.216570
  C      -0.447537     -1.286048     -0.631554
  C      -1.807848     -2.305069      1.127203
  C      -2.496182     -2.556968      2.498635
  C      -1.460536     -2.437988      3.626139
  C      -3.661125     -1.574699      2.679713
  C      -6.635223     -2.624674      0.359579
  C      -6.783075     -3.616385      1.513007
  C      -8.121948     -3.575908      2.279478
  C      -8.394942     -2.164507      2.831086
  C      -9.279999     -3.928438      1.325328
  C      -8.172423     -4.668543      3.386404
  C      -7.106291     -4.855616      4.509287
  C      -7.692901     -5.858688      5.530058
  C      -6.879251     -3.553264      5.268473
  C      -0.757247     -2.698472      9.880214
  C      -1.362699     -3.422501      8.677304
  C      -0.527500     -4.583328      8.081018
  C      -0.282791     -5.671215      9.135886
  C       0.839682     -4.039027      7.622205
  C      -1.197911     -5.120755      6.784508
  C      -2.480838     -6.001295      6.733689
  C      -3.676842     -5.443786      7.515768
  C      -2.236908     -7.424571      7.282966
  H      -0.169278      1.749081      0.731067
  H       1.074443      1.412096      1.945484
  H       1.193131      0.678122      0.339629
  H       0.404009     -0.982534      2.051133
  H      -0.906040      0.107679      2.513806
  H      -3.089431     -0.478493     -0.439528
  H      -2.921693      0.447088      1.069452
  H      -1.957230      0.880197     -0.349278
  H       0.432931     -1.902241     -0.392330
  H      -0.103230     -0.384690     -1.154904
  H      -1.078830     -1.853068     -1.332668
  H      -2.528361     -2.567324      0.338815
  H      -0.975959     -3.027194      1.054606
  H      -1.144422     -1.400593      3.772518
  H      -0.570977     -3.039878      3.392597
  H      -1.856438     -2.808227      4.576903
  H      -4.295534     -1.857782      3.525318
  H      -3.290641     -0.556119      2.852962
  H      -4.296537     -1.556904      1.785347
  H      -5.653217     -2.741780     -0.124128
  H      -7.397720     -2.768012     -0.417802
  H      -6.701300     -1.583830      0.707432
  H      -5.964485     -3.450628      2.227071
  H      -6.645534     -4.641125      1.127106
  H      -8.637944     -1.471277      2.013702
  H      -9.254362     -2.176596      3.518161
  H      -7.536017     -1.744422      3.369385
  H     -10.233353     -3.977330      1.872875
  H      -9.116694     -4.906089      0.845130
  H      -9.392114     -3.175153      0.533335
  H      -8.282934     -5.634891      2.869282
  H      -9.128106     -4.527131      3.918908
  H      -6.938512     -6.104387      6.290925
  H      -8.032729     -6.790774      5.060457
  H      -8.558597     -5.409098      6.034650
  H      -7.851177     -3.128435      5.549814
  H      -6.317440     -3.752107      6.191457
  H      -6.343292     -2.811130      4.667955
  H      -0.600624     -3.376975     10.731360
  H       0.207673     -2.228618      9.643748
  H      -1.433913     -1.901685     10.221863
  H      -1.548853     -2.692639      7.869469
  H      -2.350043     -3.807223      8.968880
  H       0.217112     -6.546330      8.695533
  H      -1.215786     -6.008447      9.608837
  H       0.368311     -5.288950      9.934654
  H       1.451545     -4.844070      7.188636
  H       1.403752     -3.610297      8.461214
  H       0.717348     -3.255616      6.857250
  H      -0.427814     -5.696055      6.241577
  H      -1.409240     -4.238505      6.159325
  H      -3.517097     -5.580115      8.593061
  H      -3.841063     -4.379561      7.338137
  H      -4.586573     -5.996991      7.237617
  H      -3.028077     -8.109097      6.941598
  H      -1.259761     -7.836933      6.999759
  H      -2.267778     -7.405434      8.377788
  N      -4.009563     -3.424257      5.218217
  N      -3.945685     -2.382467      6.024818
  H      -3.476342     -1.561727      5.630674
  H      -4.818761     -2.168018      6.514659
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5716.062463901130
  N      -3.048284     -3.984727      2.559885
  C      -3.167327     -4.743050      1.305029
  C      -2.852880     -6.193628      1.585293
  N      -3.672487     -6.643854      2.728905
  C      -5.035469     -7.033325      2.308339
  C      -5.974414     -6.793332      3.466305
  N      -5.812428     -5.416372      3.967280
  Mo     -3.924835     -4.817716      4.161696
  N      -2.845123     -6.071211      5.272526
  C      -2.057457     -7.033001      4.481062
  C      -2.987613     -7.709682      3.498258
  H      -1.595916     -7.795613      5.117732
  H      -1.231165     -6.528761      3.947856
  H      -3.743834     -8.281109      4.052841
  H      -2.459916     -8.396903      2.815697
  H      -7.002776     -6.969847      3.122416
  H      -5.785983     -7.523789      4.274008
  H      -5.329051     -6.394264      1.464718
  H      -5.052005     -8.083120      1.969922
  H      -2.453280     -4.400293      0.550253
  H      -4.172309     -4.631463      0.858813
  H      -1.795059     -6.277822      1.869115
  H      -3.028940     -6.837383      0.706553
  C       0.475459      0.972047      1.111535
  C      -0.317581     -0.225683      1.640964
  C      -1.255033     -0.919118      0.627320
  C      -2.384147      0.037441      0.203199
  C      -0.461660     -1.280219     -0.645933
  C      -1.816088     -2.298461      1.117546
  C      -2.502611     -2.549440      2.490376
  C      -1.466587     -2.423789      3.617186
  C      -3.672066     -1.571725      2.668975
  C      -6.635975     -2.624366      0.358358
  C      -6.779877     -3.614848      1.513160
  C      -8.119319     -3.579411      2.278995
  C      -8.395926     -2.169297      2.831641
  C      -9.275923     -3.934755      1.323877
  C      -8.167348     -4.672573      3.385230
  C      -7.101148     -4.854969      4.509457
  C      -7.685675     -5.857485      5.531910
  C      -6.878493     -3.549645      5.265318
  C      -0.741425     -2.710396      9.894631
  C      -1.342725     -3.424797      8.683534
  C      -0.522117     -4.603481      8.102047
  C      -0.315743     -5.693852      9.162064
  C       0.862372     -4.088472      7.663231
  C      -1.185565     -5.130814      6.797320
  C      -2.478541     -5.995320      6.735311
  C      -3.671081     -5.424606      7.512607
  C      -2.256845     -7.423445      7.282109
  H      -0.180859      1.755050      0.705924
  H       1.060151      1.424801      1.924837
  H       1.182595      0.682991      0.322339
  H       0.391747     -0.971004      2.036744
  H      -0.917863      0.120688      2.497320
  H      -3.103936     -0.476281     -0.452121
  H      -2.936004      0.450642      1.056494
  H      -1.973405      0.884232     -0.363531
  H       0.420216     -1.894329     -0.407077
  H      -0.119676     -0.378985     -1.171017
  H      -1.092924     -1.849495     -1.345341
  H      -2.536999     -2.564579      0.330773
  H      -0.982158     -3.017908      1.045400
  H      -1.154523     -1.384696      3.761796
  H      -0.574473     -3.021616      3.382559
  H      -1.859478     -2.795556      4.568928
  H      -4.306188     -1.855757      3.514698
  H      -3.306007     -0.550983      2.840142
  H      -4.307339     -1.558975      1.774180
  H      -5.652619     -2.737491     -0.123400
  H      -7.397096     -2.773866     -0.419643
  H      -6.708804     -1.583050      0.703388
  H      -5.962142     -3.445090      2.227954
  H      -6.637777     -4.639676      1.128696
  H      -8.641218     -1.476446      2.014749
  H      -9.255024     -2.183664      3.518856
  H      -7.537553     -1.747645      3.369884
  H     -10.229714     -3.984643      1.870553
  H      -9.110085     -4.912440      0.845077
  H      -9.389277     -3.182476      0.531304
  H      -8.273456     -5.639325      2.867724
  H      -9.124138     -4.534888      3.916638
  H      -6.931001     -6.099512      6.294147
  H      -8.022405     -6.791489      5.063649
  H      -8.553025     -5.409110      6.035153
  H      -7.852311     -3.127587      5.545120
  H      -6.315289     -3.743462      6.188902
  H      -6.345282     -2.807371      4.662447
  H      -0.608394     -3.391065     10.747738
  H       0.234496     -2.257488      9.671425
  H      -1.408338     -1.901591     10.226667
  H      -1.501597     -2.693088      7.872108
  H      -2.341648     -3.789247      8.960632
  H       0.174382     -6.579264      8.731608
  H      -1.263056     -6.012214      9.619071
  H       0.328955     -5.322977      9.971214
  H       1.463853     -4.907144      7.240581
  H       1.422296     -3.669377      8.509764
  H       0.768012     -3.304675      6.895099
  H      -0.417421     -5.714806      6.261271
  H      -1.380340     -4.245467      6.171086
  H      -3.518137     -5.565772      8.590027
  H      -3.820196     -4.358036      7.336600
  H      -4.586443     -5.965116      7.229329
  H      -3.052766     -8.096341      6.929654
  H      -1.282386     -7.847232      7.007564
  H      -2.299017     -7.408295      8.376351
  N      -4.009665     -3.416896      5.213692
  N      -3.943819     -2.373344      6.017785
  H      -3.477045     -1.553349      5.618812
  H      -4.817072     -2.157174      6.506889
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5716.062476272586
  N      -3.050080     -3.984856      2.561052
  C      -3.167073     -4.742677      1.305686
  C      -2.853101     -6.193404      1.585940
  N      -3.674199     -6.644092      2.728263
  C      -5.036586     -7.033286      2.305676
  C      -5.977185     -6.794970      3.462440
  N      -5.815173     -5.418739      3.965775
  Mo     -3.927862     -4.819564      4.161639
  N      -2.846256     -6.071588      5.272657
  C      -2.060349     -7.035468      4.481974
  C      -2.990566     -7.710280      3.497933
  H      -1.602080     -7.799817      5.119053
  H      -1.231740     -6.533483      3.950150
  H      -3.747560     -8.281309      4.052003
  H      -2.462852     -8.397827      2.815655
  H      -7.005107     -6.970282      3.116580
  H      -5.790553     -7.526779      4.269353
  H      -5.329084     -6.393361      1.462287
  H      -5.052486     -8.082786      1.966225
  H      -2.451959     -4.399438      0.552104
  H      -4.171497     -4.631352      0.858063
  H      -1.795773     -6.277781      1.871535
  H      -3.027932     -6.836666      0.706602
  C       0.479901      0.969437      1.120389
  C      -0.315462     -0.227337      1.648309
  C      -1.251991     -0.919627      0.633038
  C      -2.379765      0.038025      0.208146
  C      -0.457261     -1.280633     -0.639283
  C      -1.814301     -2.299010      1.121936
  C      -2.503777     -2.549852      2.493285
  C      -1.470214     -2.424715      3.622121
  C      -3.673480     -1.571823      2.669718
  C      -6.638080     -2.622834      0.359377
  C      -6.782821     -3.615859      1.511930
  C      -8.121889     -3.580878      2.278433
  C      -8.397492     -2.171231      2.832630
  C      -9.278727     -3.934737      1.323042
  C      -8.170315     -4.675332      3.383345
  C      -7.104361     -4.858636      4.507997
  C      -7.688468     -5.862963      5.528741
  C      -6.883365     -3.554087      5.265371
  C      -0.731751     -2.699932      9.882560
  C      -1.337695     -3.420124      8.677091
  C      -0.518791     -4.600864      8.097634
  C      -0.313009     -5.688809      9.160345
  C       0.866134     -4.089123      7.656653
  C      -1.183913     -5.130826      6.794365
  C      -2.478225     -5.993599      6.735013
  C      -3.669150     -5.419791      7.512456
  C      -2.257778     -7.421011      7.284007
  H      -0.174458      1.752807      0.712257
  H       1.062623      1.422032      1.935150
  H       1.188914      0.679221      0.333394
  H       0.392142     -0.973808      2.045073
  H      -0.916852      0.119581      2.503567
  H      -3.099157     -0.474415     -0.448605
  H      -2.932079      0.450868      1.061224
  H      -1.967340      0.885006     -0.357181
  H       0.423847     -1.895416     -0.399478
  H      -0.113971     -0.379175     -1.163178
  H      -1.087781     -1.849050     -1.339950
  H      -2.533932     -2.564684      0.333819
  H      -0.980343     -3.018403      1.051141
  H      -1.158920     -1.385569      3.768276
  H      -0.577268     -3.021662      3.388467
  H      -1.864625     -2.797796      4.572677
  H      -4.309868     -1.856211      3.514189
  H      -3.307144     -0.551079      2.842379
  H      -4.306868     -1.558457      1.773059
  H      -5.655960     -2.737807     -0.124271
  H      -7.401148     -2.768195     -0.417659
  H      -6.707685     -1.582130      0.706990
  H      -5.964584     -3.449177      2.227079
  H      -6.642283     -4.640045      1.124982
  H      -8.643834     -1.477852      2.016514
  H      -9.255650     -2.185697      3.520967
  H      -7.538236     -1.750359      3.370014
  H     -10.232656     -3.983081      1.869601
  H      -9.113905     -4.912637      0.844662
  H      -9.391268     -3.182516      0.530396
  H      -8.275846     -5.641404      2.864449
  H      -9.127367     -4.538744      3.914431
  H      -6.933551     -6.105350      6.290631
  H      -8.024152     -6.796466      5.058878
  H      -8.556230     -5.416226      6.032660
  H      -7.857973     -3.133738      5.544964
  H      -6.320162     -3.747905      6.188879
  H      -6.350927     -2.810687      4.663259
  H      -0.591673     -3.377552     10.736964
  H       0.241408     -2.244696      9.652536
  H      -1.399328     -1.892182     10.215839
  H      -1.501201     -2.692067      7.863366
  H      -2.334889     -3.784327      8.960280
  H       0.174988     -6.576360      8.732069
  H      -1.260734     -6.004167      9.618813
  H       0.333168     -5.317120      9.967986
  H       1.465643     -4.909668      7.234836
  H       1.427740     -3.669698      8.502018
  H       0.772709     -3.306473      6.887222
  H      -0.416664     -5.717286      6.259814
  H      -1.377532     -4.246969      6.165762
  H      -3.515457     -5.559421      8.589930
  H      -3.816423     -4.353290      7.334600
  H      -4.585575     -5.959611      7.231160
  H      -3.055820     -8.093091      6.934839
  H      -1.284895     -7.847243      7.007857
  H      -2.297494     -7.403496      8.378195
  N      -4.014956     -3.418764      5.213337
  N      -3.949331     -2.374818      6.017052
  H      -3.480703     -1.555771      5.618072
  H      -4.824286     -2.156424      6.502141
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5716.062493591738
  N      -3.054299     -3.987570      2.562963
  C      -3.167117     -4.744442      1.306845
  C      -2.854115     -6.195199      1.587313
  N      -3.678259     -6.645864      2.727240
  C      -5.039704     -7.033976      2.300784
  C      -5.983471     -6.797855      3.455142
  N      -5.820724     -5.422681      3.962765
  Mo     -3.933585     -4.824868      4.161823
  N      -2.847392     -6.074368      5.272864
  C      -2.066485     -7.043061      4.483302
  C      -2.997751     -7.713242      3.497249
  H      -1.615562     -7.811705      5.120676
  H      -1.232676     -6.546511      3.954328
  H      -3.756498     -8.282877      4.050644
  H      -2.470810     -8.401743      2.815227
  H      -7.010499     -6.970500      3.105359
  H      -5.801082     -7.531965      4.260935
  H      -5.329729     -6.392928      1.457296
  H      -5.054920     -8.083239      1.960169
  H      -2.450118     -4.400283      0.555673
  H      -4.170551     -4.634118      0.856648
  H      -1.797700     -6.280032      1.876130
  H      -3.027151     -6.837840      0.707140
  C       0.490247      0.960846      1.136573
  C      -0.309867     -0.233773      1.661887
  C      -1.247803     -0.921333      0.644542
  C      -2.372972      0.040215      0.221750
  C      -0.453521     -1.281084     -0.628425
  C      -1.812449     -2.300852      1.130230
  C      -2.506385     -2.553252      2.499137
  C      -1.475974     -2.430599      3.630903
  C      -3.676337     -1.574653      2.674020
  C      -6.638802     -2.619708      0.359979
  C      -6.787492     -3.618099      1.507348
  C      -8.125374     -3.581035      2.276137
  C      -8.396277     -2.171085      2.832293
  C      -9.284150     -3.930932      1.321320
  C      -8.175415     -4.677435      3.379091
  C      -7.110227     -4.863337      4.504766
  C      -7.695251     -5.869618      5.522973
  C      -6.890522     -3.559888      5.264395
  C      -0.722132     -2.680449      9.862738
  C      -1.336072     -3.414396      8.669416
  C      -0.514066     -4.592031      8.088560
  C      -0.301519     -5.677546      9.152601
  C       0.867666     -4.077012      7.642332
  C      -1.181798     -5.126840      6.787978
  C      -2.474928     -5.991602      6.734212
  C      -3.664410     -5.418001      7.514103
  C      -2.249662     -7.416511      7.287255
  H      -0.160337      1.745864      0.725272
  H       1.071029      1.412003      1.953574
  H       1.201455      0.668423      0.352237
  H       0.394517     -0.983933      2.057674
  H      -0.911217      0.113574      2.517030
  H      -3.093813     -0.467847     -0.436889
  H      -2.923710      0.452195      1.076160
  H      -1.957322      0.887729     -0.340761
  H       0.426200     -1.898358     -0.389764
  H      -0.107984     -0.378752     -1.149496
  H      -1.084784     -1.846173     -1.331016
  H      -2.530809     -2.564468      0.340236
  H      -0.978764     -3.020473      1.060062
  H      -1.162798     -1.392134      3.778723
  H      -0.583445     -3.028802      3.398483
  H      -1.872652     -2.804802      4.580085
  H      -4.318446     -1.862733      3.512710
  H      -3.310080     -0.555376      2.854695
  H      -4.303933     -1.555957      1.773609
  H      -5.660455     -2.742125     -0.129238
  H      -7.407676     -2.753127     -0.413623
  H      -6.697115     -1.580277      0.713298
  H      -5.967445     -3.460414      2.222875
  H      -6.653135     -4.641161      1.114789
  H      -8.643464     -1.477057      2.016840
  H      -9.252670     -2.183280      3.522887
  H      -7.534420     -1.752651      3.367540
  H     -10.238021     -3.973836      1.868575
  H      -9.123457     -4.910272      0.844662
  H      -9.394493     -3.179409      0.527688
  H      -8.280440     -5.642419      2.857705
  H      -9.132935     -4.542119      3.909521
  H      -6.940686     -6.112721      6.285140
  H      -8.029784     -6.802430      5.050863
  H      -8.563649     -5.424171      6.027160
  H      -7.866023     -3.140630      5.542717
  H      -6.328202     -3.754132      6.188324
  H      -6.357686     -2.815795      4.663431
  H      -0.558106     -3.352913     10.716971
  H       0.240202     -2.211392      9.615909
  H      -1.396578     -1.881695     10.203835
  H      -1.517620     -2.693281      7.853454
  H      -2.325937     -3.786512      8.967644
  H       0.186865     -6.565185      8.725006
  H      -1.247469     -5.993778      9.614262
  H       0.346478     -5.303142      9.957565
  H       1.467216     -4.896242      7.217888
  H       1.431792     -3.656929      8.485751
  H       0.770064     -3.294284      6.873382
  H      -0.414598     -5.713519      6.253684
  H      -1.378061     -4.245248      6.157291
  H      -3.507784     -5.556251      8.591238
  H      -3.813074     -4.352075      7.335477
  H      -4.580632     -5.959774      7.236194
  H      -3.049950     -8.090470      6.947099
  H      -1.278869     -7.843529      7.005562
  H      -2.281746     -7.393861      8.381358
  N      -4.023722     -3.424632      5.213592
  N      -3.959162     -2.381601      6.018121
  H      -3.475607     -1.567734      5.626278
  H      -4.840270     -2.153726      6.487724
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5716.062499457808
  N      -3.055356     -3.987890      2.563972
  C      -3.167316     -4.744544      1.307692
  C      -2.854122     -6.195382      1.587899
  N      -3.679168     -6.646484      2.727061
  C      -5.040318     -7.034224      2.299269
  C      -5.985140     -6.798323      3.452806
  N      -5.821963     -5.423363      3.961277
  Mo     -3.934627     -4.826659      4.162200
  N      -2.847315     -6.075899      5.272943
  C      -2.067772     -7.045563      4.483394
  C      -2.999562     -7.714494      3.497088
  H      -1.618135     -7.815103      5.120599
  H      -1.232980     -6.550070      3.954903
  H      -3.758919     -8.283483      4.050300
  H      -2.473024     -8.403307      2.815059
  H      -7.011847     -6.969931      3.101567
  H      -5.804471     -7.532958      4.258425
  H      -5.329511     -6.393097      1.455593
  H      -5.055513     -8.083460      1.958534
  H      -2.450138     -4.400029      0.556819
  H      -4.170639     -4.634392      0.857229
  H      -1.797941     -6.280045      1.877651
  H      -3.026475     -6.837673      0.707334
  C       0.492374      0.958761      1.139478
  C      -0.308567     -0.235376      1.664550
  C      -1.247290     -0.921860      0.647125
  C      -2.372217      0.040549      0.225377
  C      -0.453712     -1.281169     -0.626412
  C      -1.812221     -2.301374      1.132296
  C      -2.506391     -2.553994      2.500909
  C      -1.476058     -2.432543      3.633000
  C      -3.675534     -1.574627      2.676354
  C      -6.639054     -2.619674      0.359142
  C      -6.789041     -3.619252      1.505468
  C      -8.126338     -3.580626      2.275130
  C      -8.395226     -2.170193      2.831274
  C      -9.286317     -3.929186      1.321310
  C      -8.176642     -4.676993      3.378121
  C      -7.111314     -4.863914      4.503476
  C      -7.696497     -5.870649      5.521162
  C      -6.891285     -3.561110      5.263998
  C      -0.721190     -2.674324      9.856977
  C      -1.337515     -3.413629      8.668157
  C      -0.513747     -4.590006      8.086987
  C      -0.298722     -5.674656      9.151579
  C       0.866853     -4.072842      7.639687
  C      -1.181598     -5.126076      6.786868
  C      -2.473907     -5.992164      6.733979
  C      -3.663600     -5.419639      7.514365
  C      -2.246580     -7.416551      7.287645
  H      -0.157449      1.743685      0.726842
  H       1.072239      1.410344      1.956881
  H       1.204451      0.665784      0.356247
  H       0.395171     -0.986424      2.059749
  H      -0.909768      0.111983      2.519681
  H      -3.094188     -0.466668     -0.432650
  H      -2.921834      0.453035      1.080290
  H      -1.956371      0.887872     -0.337388
  H       0.425776     -1.899104     -0.388597
  H      -0.107867     -0.378673     -1.147026
  H      -1.085575     -1.845344     -1.329197
  H      -2.530795     -2.564821      0.342382
  H      -0.978615     -3.021076      1.061947
  H      -1.161312     -1.394553      3.780683
  H      -0.584390     -3.032215      3.401117
  H      -1.873754     -2.806030      4.582073
  H      -4.318504     -1.862791      3.514738
  H      -3.308302     -0.555648      2.858290
  H      -4.302735     -1.554734      1.775262
  H      -5.662036     -2.744599     -0.132012
  H      -7.410004     -2.749779     -0.413078
  H      -6.693740     -1.580431      0.713689
  H      -5.968448     -3.463682      2.220881
  H      -6.656635     -4.642164      1.111850
  H      -8.642407     -1.476282      2.015696
  H      -9.251000     -2.181108      3.522643
  H      -7.532560     -1.752501      3.365749
  H     -10.239664     -3.970203      1.869637
  H      -9.127681     -4.909042      0.845042
  H      -9.396337     -3.177826      0.527462
  H      -8.282117     -5.641766      2.856437
  H      -9.133963     -4.541468      3.908732
  H      -6.941789     -6.114158      6.282963
  H      -8.031197     -6.803106      5.048590
  H      -8.564630     -5.425371      6.025827
  H      -7.866791     -3.141769      5.541904
  H      -6.329657     -3.756086      6.188116
  H      -6.357776     -2.816916      4.663774
  H      -0.547223     -3.344782     10.710865
  H       0.236374     -2.199039      9.603499
  H      -1.398905     -1.879753     10.201479
  H      -1.524992     -2.695075      7.851227
  H      -2.324767     -3.788703      8.971510
  H       0.192170     -6.561299      8.724661
  H      -1.244163     -5.992919      9.612986
  H       0.347962     -5.298345      9.956729
  H       1.467011     -4.890914      7.213829
  H       1.431351     -3.652992      8.482973
  H       0.767681     -3.289436      6.871530
  H      -0.414117     -5.711933      6.252063
  H      -1.379111     -4.244741      6.156277
  H      -3.506496     -5.558214      8.591393
  H      -3.813355     -4.353701      7.336562
  H      -4.579394     -5.962145      7.236400
  H      -3.046373     -8.091572      6.948557
  H      -1.275612     -7.842886      7.005613
  H      -2.277843     -7.393233      8.381675
  N      -4.024639     -3.426863      5.214812
  N      -3.960276     -2.384957      6.020735
  H      -3.466569     -1.574448      5.634765
  H      -4.843780     -2.151623      6.482701
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5716.062511149402
  N      -3.057146     -3.989720      2.566835
  C      -3.166858     -4.746482      1.310537
  C      -2.853397     -6.197418      1.590799
  N      -3.680899     -6.648939      2.728182
  C      -5.041346     -7.035768      2.297095
  C      -5.988615     -6.799359      3.448648
  N      -5.824540     -5.424688      3.957862
  Mo     -3.936784     -4.830917      4.163602
  N      -2.848135     -6.079909      5.274510
  C      -2.071089     -7.051516      4.485296
  C      -3.003838     -7.718433      3.498840
  H      -1.623325     -7.822210      5.122497
  H      -1.234677     -6.558028      3.957345
  H      -3.764946     -8.285470      4.051547
  H      -2.478251     -8.408363      2.817206
  H      -7.014620     -6.968983      3.094317
  H      -5.811706     -7.534549      4.254410
  H      -5.328477     -6.394698      1.452762
  H      -5.056611     -8.085000      1.956392
  H      -2.448853     -4.401807      0.560491
  H      -4.169635     -4.636445      0.858887
  H      -1.797748     -6.281542      1.882668
  H      -3.024073     -6.839411      0.709705
  C       0.492462      0.956288      1.144577
  C      -0.308992     -0.237487      1.669657
  C      -1.249200     -0.922347      0.652353
  C      -2.374403      0.041056      0.233092
  C      -0.457102     -1.279886     -0.622653
  C      -1.813720     -2.302161      1.136387
  C      -2.506974     -2.556359      2.504933
  C      -1.475832     -2.437375      3.636897
  C      -3.675090     -1.576437      2.682855
  C      -6.635374     -2.616889      0.359042
  C      -6.788689     -3.619289      1.502770
  C      -8.126532     -3.578987      2.271355
  C      -8.394060     -2.168336      2.827919
  C      -9.287022     -3.925537      1.317469
  C      -8.178083     -4.675549      3.373937
  C      -7.113576     -4.863851      4.499455
  C      -7.700084     -5.870208      5.516934
  C      -6.892865     -3.561331      5.260625
  C      -0.716964     -2.661760      9.843513
  C      -1.338795     -3.412355      8.664619
  C      -0.512558     -4.587250      8.083452
  C      -0.293655     -5.669635      9.149472
  C       0.866082     -4.066886      7.633987
  C      -1.180884     -5.126004      6.784862
  C      -2.472049     -5.993991      6.734589
  C      -3.661411     -5.422850      7.516643
  C      -2.240677     -7.417332      7.289480
  H      -0.156938      1.740371      0.729624
  H       1.070595      1.409405      1.962410
  H       1.206298      0.662803      0.363112
  H       0.394375     -0.989609      2.063427
  H      -0.909886      0.109477      2.525116
  H      -3.098399     -0.465119     -0.423370
  H      -2.922097      0.454302      1.088964
  H      -1.959178      0.888148     -0.330480
  H       0.422382     -1.898702     -0.387082
  H      -0.111359     -0.376891     -1.142374
  H      -1.090139     -1.842434     -1.325691
  H      -2.533091     -2.565459      0.347134
  H      -0.980036     -3.021779      1.064781
  H      -1.156684     -1.400624      3.783128
  H      -0.586851     -3.041477      3.406305
  H      -1.875540     -2.808098      4.586152
  H      -4.319642     -1.866347      3.519553
  H      -3.306882     -0.558403      2.869012
  H      -4.300925     -1.552873      1.780668
  H      -5.660026     -2.745634     -0.134493
  H      -7.409131     -2.740622     -0.411755
  H      -6.684070     -1.578217      0.716626
  H      -5.968466     -3.466547      2.219390
  H      -6.657951     -4.641734      1.107146
  H      -8.639537     -1.474070      2.012193
  H      -9.250475     -2.178277      3.518520
  H      -7.531595     -1.751816      3.363672
  H     -10.240141     -3.964884      1.866388
  H      -9.130526     -4.905661      0.840914
  H      -9.396078     -3.173729      0.523930
  H      -8.283570     -5.639910      2.851567
  H      -9.135635     -4.539807      3.904020
  H      -6.945795     -6.113848      6.279000
  H      -8.035083     -6.802541      5.044403
  H      -8.568027     -5.424225      6.021168
  H      -7.868316     -3.141128      5.537028
  H      -6.333089     -3.757198      6.185730
  H      -6.357658     -2.817439      4.661419
  H      -0.521383     -3.327562     10.696270
  H       0.229896     -2.173299      9.575294
  H      -1.401161     -1.876259     10.195715
  H      -1.537091     -2.699444      7.845376
  H      -2.321084     -3.792123      8.978350
  H       0.202508     -6.554210      8.724290
  H      -1.238129     -5.991725      9.609884
  H       0.349755     -5.289195      9.955337
  H       1.466747     -4.883011      7.205343
  H       1.431567     -3.647786      8.476928
  H       0.764322     -3.282197      6.867504
  H      -0.413541     -5.711039      6.249076
  H      -1.380316     -4.245230      6.154238
  H      -3.502925     -5.562374      8.593482
  H      -3.812794     -4.356709      7.341080
  H      -4.576973     -5.966050      7.238684
  H      -3.039751     -8.094459      6.952801
  H      -1.269346     -7.842426      7.006386
  H      -2.269658     -7.392694      8.383608
  N      -4.026420     -3.432089      5.217715
  N      -3.962384     -2.393225      6.027239
  H      -3.439199     -1.593430      5.658581
  H      -4.852758     -2.143164      6.466594
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5716.062520031812
  N      -3.058344     -3.988993      2.568186
  C      -3.167650     -4.746336      1.312166
  C      -2.852943     -6.197163      1.592429
  N      -3.680858     -6.649285      2.729494
  C      -5.040899     -7.036672      2.297176
  C      -5.989375     -6.799259      3.447657
  N      -5.825282     -5.424402      3.956166
  Mo     -3.937418     -4.831791      4.164569
  N      -2.847612     -6.080363      5.275425
  C      -2.070873     -7.052009      4.486093
  C      -3.004051     -7.719148      3.500277
  H      -1.622110     -7.822272      5.122994
  H      -1.234939     -6.558356      3.957513
  H      -3.765512     -8.285406      4.053188
  H      -2.479018     -8.409535      2.818732
  H      -7.014977     -6.968471      3.091920
  H      -5.814019     -7.534137      4.253924
  H      -5.327408     -6.396457      1.452074
  H      -5.055731     -8.086105      1.957295
  H      -2.450247     -4.401459      0.561569
  H      -4.170638     -4.636921      0.860847
  H      -1.797256     -6.280381      1.884409
  H      -3.022970     -6.839278      0.711319
  C       0.490791      0.956509      1.143685
  C      -0.309964     -0.237536      1.669289
  C      -1.251716     -0.921603      0.652803
  C      -2.377415      0.042257      0.235902
  C      -0.461558     -1.278155     -0.623578
  C      -1.815648     -2.301501      1.136790
  C      -2.506980     -2.556324      2.506107
  C      -1.474210     -2.439516      3.636916
  C      -3.673748     -1.575477      2.686658
  C      -6.634302     -2.618411      0.356717
  C      -6.788714     -3.620919      1.500274
  C      -8.126646     -3.578827      2.268565
  C      -8.393683     -2.167424      2.823548
  C      -9.287578     -3.925484      1.315324
  C      -8.178589     -4.674359      3.372230
  C      -7.114190     -4.862803      4.497535
  C      -7.701031     -5.868576      5.515443
  C      -6.892941     -3.560278      5.258868
  C      -0.714119     -2.658651      9.840668
  C      -1.338791     -3.413816      8.666127
  C      -0.511956     -4.588678      8.084916
  C      -0.293578     -5.671089      9.151050
  C       0.866929     -4.067581      7.636611
  C      -1.179453     -5.127094      6.786019
  C      -2.471020     -5.994562      6.735224
  C      -3.660271     -5.423238      7.517429
  C      -2.240001     -7.418146      7.289902
  H      -0.159229      1.739695      0.727985
  H       1.068329      1.410877      1.961224
  H       1.205221      0.663110      0.362725
  H       0.393947     -0.989938      2.061540
  H      -0.909863      0.108855      2.525630
  H      -3.103375     -0.463990     -0.418263
  H      -2.922956      0.456551      1.092676
  H      -1.963526      0.888830     -0.329292
  H       0.417858     -1.897788     -0.390003
  H      -0.115999     -0.374879     -1.142932
  H      -1.096006     -1.839610     -1.326294
  H      -2.536008     -2.564962      0.348492
  H      -0.982082     -3.021250      1.064030
  H      -1.151155     -1.403847      3.781727
  H      -0.587845     -3.047622      3.406848
  H      -1.875031     -2.807984      4.586572
  H      -4.318153     -1.866343      3.523064
  H      -3.304183     -0.558347      2.875048
  H      -4.299607     -1.549085      1.784561
  H      -5.660196     -2.749698     -0.138617
  H      -7.409807     -2.739307     -0.412711
  H      -6.679200     -1.579885      0.715169
  H      -5.968518     -3.468764      2.216813
  H      -6.659002     -4.643381      1.104566
  H      -8.638263     -1.473862      2.006950
  H      -9.250487     -2.176373      3.513707
  H      -7.531461     -1.750680      3.359482
  H     -10.240434     -3.964214      1.864719
  H      -9.131931     -4.905960      0.839005
  H      -9.396459     -3.173897      0.521485
  H      -8.284930     -5.639016      2.850684
  H      -9.135901     -4.537401      3.902517
  H      -6.946874     -6.112147      6.277620
  H      -8.036389     -6.801001      5.043407
  H      -8.568816     -5.421937      6.019314
  H      -7.868144     -3.139025      5.534308
  H      -6.334629     -3.756912      6.184661
  H      -6.356412     -2.816880      4.660191
  H      -0.505786     -3.323019     10.691486
  H       0.226107     -2.161813      9.564564
  H      -1.402169     -1.879235     10.198824
  H      -1.540469     -2.702919      7.845884
  H      -2.319321     -3.794827      8.984003
  H       0.205953     -6.554150      8.726533
  H      -1.238438     -5.995437      9.609096
  H       0.346696     -5.289484      9.958896
  H       1.467543     -4.882800      7.206105
  H       1.432319     -3.650550      8.480630
  H       0.765541     -3.281018      6.871938
  H      -0.412292     -5.712223      6.250023
  H      -1.378166     -4.245798      6.155820
  H      -3.502629     -5.564866      8.594159
  H      -3.810760     -4.356493      7.344273
  H      -4.576213     -5.964917      7.237692
  H      -3.038473     -8.095331      6.951870
  H      -1.268157     -7.842985      7.008007
  H      -2.270143     -7.394114      8.384022
  N      -4.026771     -3.433481      5.219553
  N      -3.963616     -2.396270      6.030845
  H      -3.413971     -1.607279      5.678245
  H      -4.859660     -2.130140      6.448167
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5716.062529829443
  N      -3.059678     -3.989153      2.570348
  C      -3.168738     -4.747213      1.314632
  C      -2.853581     -6.197968      1.594999
  N      -3.682026     -6.650628      2.731603
  C      -5.041762     -7.038322      2.298319
  C      -5.990923     -6.800161      3.448214
  N      -5.826765     -5.425272      3.955672
  Mo     -3.939072     -4.833046      4.166073
  N      -2.849497     -6.081885      5.277146
  C      -2.072473     -7.053387      4.487830
  C      -3.005655     -7.720905      3.502408
  H      -1.622511     -7.822853      5.124783
  H      -1.237219     -6.559450      3.958416
  H      -3.767603     -8.286624      4.055128
  H      -2.481007     -8.411621      2.820956
  H      -7.016353     -6.969285      3.091853
  H      -5.816160     -7.534737      4.254870
  H      -5.327895     -6.398304      1.452960
  H      -5.056173     -8.087738      1.958567
  H      -2.451494     -4.402622      0.563701
  H      -4.171643     -4.637793      0.863202
  H      -1.797919     -6.280691      1.887196
  H      -3.022819     -6.840211      0.713850
  C       0.486966      0.957933      1.145765
  C      -0.312595     -0.237026      1.671126
  C      -1.253694     -0.921659      0.654391
  C      -2.379987      0.041465      0.237555
  C      -0.463150     -1.277499     -0.621870
  C      -1.817110     -2.301819      1.138104
  C      -2.507348     -2.557162      2.507913
  C      -1.473474     -2.442331      3.637830
  C      -3.673234     -1.575620      2.690162
  C      -6.630358     -2.615174      0.358316
  C      -6.785749     -3.618770      1.500799
  C      -8.125783     -3.578661      2.265498
  C      -8.396518     -2.168018      2.820330
  C      -9.283944     -3.926685      1.309415
  C      -8.178912     -4.674338      3.368940
  C      -7.115919     -4.862107      4.495365
  C      -7.703827     -5.866489      5.514040
  C      -6.894987     -3.558602      5.255602
  C      -0.708656     -2.656152      9.836141
  C      -1.336799     -3.414341      8.665334
  C      -0.510382     -4.589233      8.083206
  C      -0.290439     -5.671388      9.149154
  C       0.867860     -4.067334      7.633627
  C      -1.178661     -5.128387      6.785397
  C      -2.470935     -5.995021      6.736260
  C      -3.659190     -5.422539      7.519218
  C      -2.239897     -7.418489      7.291387
  H      -0.164123      1.740088      0.729941
  H       1.063664      1.413277      1.963330
  H       1.202071      0.665336      0.365085
  H       0.392162     -0.988598      2.063342
  H      -0.912712      0.108829      2.527584
  H      -3.106402     -0.466216     -0.414951
  H      -2.925071      0.456744      1.094173
  H      -1.967526      0.887415     -0.329390
  H       0.416279     -1.897091     -0.388310
  H      -0.117659     -0.374073     -1.140978
  H      -1.097406     -1.838954     -1.324839
  H      -2.537589     -2.565381      0.350015
  H      -0.983565     -3.021622      1.064820
  H      -1.146913     -1.407608      3.781237
  H      -0.589499     -3.054283      3.408849
  H      -1.875806     -2.808342      4.587839
  H      -4.316939     -1.867108      3.526666
  H      -3.302604     -0.559112      2.879684
  H      -4.299265     -1.547201      1.788357
  H      -5.655821     -2.746106     -0.136421
  H      -7.405244     -2.734430     -0.412088
  H      -6.674684     -1.577153      0.718692
  H      -5.967313     -3.465349      2.219086
  H      -6.653592     -4.640825      1.104719
  H      -8.639398     -1.474125      2.003595
  H      -9.255465     -2.179032      3.507781
  H      -7.536617     -1.750297      3.359303
  H     -10.237969     -3.968499      1.856511
  H      -9.125247     -4.906099      0.831792
  H      -9.392498     -3.174194      0.516409
  H      -8.284765     -5.639084      2.847596
  H      -9.136825     -4.537077      3.898182
  H      -6.950355     -6.109611      6.277093
  H      -8.039262     -6.799372      5.042852
  H      -8.571908     -5.418819      6.016532
  H      -7.870235     -3.136749      5.530073
  H      -6.337490     -3.754635      6.182147
  H      -6.358299     -2.815706      4.656330
  H      -0.489423     -3.319573     10.684837
  H       0.225900     -2.152620      9.553148
  H      -1.399219     -1.881767     10.200086
  H      -1.541141     -2.704744      7.844610
  H      -2.315950     -3.795692      8.986847
  H       0.210633     -6.553253      8.724019
  H      -1.234474     -5.997437      9.607479
  H       0.349140     -5.288779      9.957099
  H       1.467968     -4.881747      7.200980
  H       1.434269     -3.651352      8.477459
  H       0.765164     -3.279609      6.870372
  H      -0.412338     -5.714806      6.249537
  H      -1.376774     -4.247423      6.154422
  H      -3.501412     -5.565025      8.595857
  H      -3.808654     -4.355375      7.346985
  H      -4.575912     -5.962849      7.239368
  H      -3.038080     -8.095995      6.953296
  H      -1.267745     -7.843066      7.009879
  H      -2.270105     -7.394371      8.385553
  N      -4.028431     -3.435086      5.221423
  N      -3.966813     -2.399050      6.034317
  H      -3.390997     -1.622083      5.697894
  H      -4.868925     -2.114615      6.425855
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5716.062541004124
  N      -3.061482     -3.985774      2.569747
  C      -3.173407     -4.744540      1.314496
  C      -2.856087     -6.194857      1.594217
  N      -3.681630     -6.648849      2.732466
  C      -5.041532     -7.039239      2.301863
  C      -5.989122     -6.800860      3.453077
  N      -5.826547     -5.425197      3.957799
  Mo     -3.939880     -4.829577      4.166232
  N      -2.849868     -6.077970      5.276532
  C      -2.069606     -7.046570      4.486458
  C      -3.001796     -7.717515      3.502319
  H      -1.614839     -7.813278      5.123236
  H      -1.237794     -6.549246      3.954894
  H      -3.761760     -8.285127      4.055865
  H      -2.476409     -8.407056      2.820297
  H      -7.014927     -6.972443      3.098985
  H      -5.811072     -7.534053      4.260372
  H      -5.330030     -6.400367      1.456411
  H      -5.054591     -8.088936      1.963089
  H      -2.459019     -4.399342      0.561134
  H      -4.177692     -4.636256      0.865927
  H      -1.799639     -6.276463      1.883927
  H      -3.025990     -6.837442      0.713434
  C       0.486462      0.959822      1.144061
  C      -0.311080     -0.236858      1.668750
  C      -1.252432     -0.921000      0.652107
  C      -2.378105      0.042725      0.235399
  C      -0.462055     -1.277478     -0.623945
  C      -1.817120     -2.300769      1.135855
  C      -2.506677     -2.555251      2.506364
  C      -1.471563     -2.443170      3.635044
  C      -3.670577     -1.571495      2.690154
  C      -6.632917     -2.616119      0.359248
  C      -6.785629     -3.618042      1.503274
  C      -8.127335     -3.582180      2.265261
  C      -8.404307     -2.172292      2.818557
  C      -9.281981     -3.935068      1.306731
  C      -8.179329     -4.677182      3.369542
  C      -7.116360     -4.861933      4.496437
  C      -7.703210     -5.865063      5.516801
  C      -6.896757     -3.556760      5.254331
  C      -0.705460     -2.661845      9.840728
  C      -1.333227     -3.415332      8.666660
  C      -0.509810     -4.592757      8.085465
  C      -0.294880     -5.676500      9.150792
  C       0.870928     -4.074591      7.638715
  C      -1.177103     -5.129998      6.786636
  C      -2.471914     -5.992831      6.735813
  C      -3.658934     -5.417196      7.518365
  C      -2.245948     -7.417882      7.289218
  H      -0.166610      1.742483      0.732297
  H       1.065363      1.413458      1.961003
  H       1.199391      0.669401      0.360479
  H       0.395158     -0.987868      2.059507
  H      -0.910049      0.107606      2.526653
  H      -3.105731     -0.465852     -0.414959
  H      -2.921622      0.459824      1.092074
  H      -1.966129      0.887218     -0.333725
  H       0.416385     -1.898344     -0.390079
  H      -0.115218     -0.374331     -1.142619
  H      -1.096780     -1.838083     -1.327169
  H      -2.537897     -2.563024      0.347694
  H      -0.984659     -3.021796      1.062069
  H      -1.143409     -1.409073      3.779382
  H      -0.588881     -3.056669      3.405277
  H      -1.874136     -2.809507      4.584784
  H      -4.312324     -1.862186      3.527991
  H      -3.297615     -0.555952      2.878836
  H      -4.297971     -1.541484      1.789756
  H      -5.656914     -2.743672     -0.133596
  H      -7.405474     -2.739451     -0.412631
  H      -6.681650     -1.577982      0.718681
  H      -5.968911     -3.459838      2.222260
  H      -6.648573     -4.640128      1.109090
  H      -8.647887     -1.479339      2.001233
  H      -9.264659     -2.186464      3.504212
  H      -7.546869     -1.751211      3.358852
  H     -10.237172     -3.982159      1.851293
  H      -9.117399     -4.913247      0.828519
  H      -9.392074     -3.182548      0.513962
  H      -8.284322     -5.642677      2.849522
  H      -9.137445     -4.540165      3.898634
  H      -6.949487     -6.107169      6.280019
  H      -8.038507     -6.798724      5.046938
  H      -8.571506     -5.417096      6.018756
  H      -7.872267     -3.135574      5.529171
  H      -6.338087     -3.750507      6.180615
  H      -6.362126     -2.814093      4.652855
  H      -0.489723     -3.327829     10.688242
  H       0.230901     -2.160002      9.560851
  H      -1.394684     -1.886629     10.205259
  H      -1.530632     -2.703328      7.846222
  H      -2.315435     -3.792168      8.983809
  H       0.203820     -6.559318      8.724949
  H      -1.240295     -6.000344      9.607880
  H       0.345011     -5.296667      9.959789
  H       1.469527     -4.890475      7.206762
  H       1.436856     -3.660303      8.483728
  H       0.771458     -3.286211      6.875736
  H      -0.411296     -5.719079      6.252775
  H      -1.371460     -4.248806      6.154529
  H      -3.502650     -5.561430      8.595067
  H      -3.804444     -4.349298      7.346492
  H      -4.577525     -5.953889      7.237461
  H      -3.045583     -8.092433      6.948507
  H      -1.274442     -7.844476      7.008362
  H      -2.277844     -7.395830      8.383487
  N      -4.029457     -3.431183      5.220753
  N      -3.970057     -2.394934      6.033938
  H      -3.380752     -1.624758      5.706179
  H      -4.876099     -2.099085      6.408134
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5716.062550409004
  N      -3.062277     -3.985866      2.571235
  C      -3.174953     -4.744396      1.315716
  C      -2.858775     -6.194931      1.594943
  N      -3.683721     -6.649351      2.733273
  C      -5.043867     -7.039988      2.303701
  C      -5.990358     -6.802534      3.455950
  N      -5.827811     -5.426873      3.960166
  Mo     -3.941854     -4.829602      4.167234
  N      -2.852210     -6.078588      5.276899
  C      -2.071409     -7.046924      4.486646
  C      -3.003300     -7.717892      3.502253
  H      -1.616529     -7.813416      5.123555
  H      -1.239887     -6.549368      3.954854
  H      -3.762779     -8.286381      4.055680
  H      -2.477775     -8.406847      2.819721
  H      -7.016565     -6.974973      3.103449
  H      -5.810327     -7.535642      4.262985
  H      -5.333310     -6.400532      1.458920
  H      -5.056533     -8.089500      1.964255
  H      -2.460235     -4.399446      0.562587
  H      -4.179080     -4.635387      0.866949
  H      -1.802277     -6.277426      1.884242
  H      -3.029074     -6.837078      0.713886
  C       0.484247      0.961415      1.147717
  C      -0.312581     -0.236193      1.671328
  C      -1.251465     -0.921855      0.653549
  C      -2.377095      0.040606      0.233981
  C      -0.458487     -1.279070     -0.620730
  C      -1.816257     -2.301777      1.137367
  C      -2.507192     -2.555640      2.507443
  C      -1.472732     -2.443826      3.636573
  C      -3.671176     -1.571469      2.690071
  C      -6.629849     -2.612701      0.362054
  C      -6.783005     -3.615062      1.505612
  C      -8.126503     -3.582756      2.264631
  C      -8.407579     -2.173773      2.818078
  C      -9.277624     -3.937739      1.302624
  C      -8.179642     -4.678446      3.368371
  C      -7.117991     -4.862321      4.496837
  C      -7.705764     -5.864434      5.517485
  C      -6.898977     -3.556355      5.253401
  C      -0.702690     -2.663790      9.840408
  C      -1.330844     -3.414925      8.665022
  C      -0.508115     -4.591623      8.082069
  C      -0.290421     -5.675886      9.146339
  C       0.871487     -4.072935      7.632599
  C      -1.177416     -5.129603      6.784480
  C      -2.472390     -5.992167      6.735899
  C      -3.658533     -5.415680      7.518995
  C      -2.246267     -7.416843      7.290171
  H      -0.169319      1.744293      0.737374
  H       1.063340      1.414116      1.965009
  H       1.196706      0.672023      0.363362
  H       0.394039     -0.986052      2.063504
  H      -0.912696      0.108140      2.528542
  H      -3.103074     -0.469374     -0.417183
  H      -2.922237      0.457788      1.089533
  H      -1.964768      0.884824     -0.335289
  H       0.419891     -1.899109     -0.384402
  H      -0.111284     -0.376085     -1.139505
  H      -1.091415     -1.840874     -1.324623
  H      -2.536026     -2.563944      0.348230
  H      -0.983665     -3.022635      1.064507
  H      -1.143587     -1.409959      3.780778
  H      -0.590575     -3.058393      3.407508
  H      -1.876275     -2.809653      4.586203
  H      -4.311504     -1.860701      3.529376
  H      -3.297924     -0.555539      2.876169
  H      -4.299561     -1.543289      1.790322
  H      -5.652220     -2.737730     -0.128145
  H      -7.399668     -2.737412     -0.412176
  H      -6.681680     -1.574892      0.721882
  H      -5.968031     -3.455295      2.226278
  H      -6.642928     -4.636804      1.111685
  H      -8.651060     -1.480647      2.000826
  H      -9.269213     -2.190295      3.502031
  H      -7.551921     -1.751217      3.360003
  H     -10.234318     -3.987903      1.844208
  H      -9.108897     -4.915043      0.824136
  H      -9.387466     -3.184948      0.509991
  H      -8.283577     -5.644056      2.848169
  H      -9.138562     -4.541975      3.896130
  H      -6.952662     -6.106219      6.281499
  H      -8.040822     -6.798379      5.047873
  H      -8.574535     -5.416104      6.018416
  H      -7.874756     -3.135685      5.528414
  H      -6.339327     -3.748594      6.179355
  H      -6.365735     -2.813869      4.650320
  H      -0.488630     -3.331238     10.687225
  H       0.234719     -2.163053      9.562186
  H      -1.391037     -1.888035     10.205498
  H      -1.528242     -2.701644      7.845633
  H      -2.313288     -3.791458      8.981499
  H       0.205212     -6.559298      8.718253
  H      -1.234490     -5.998805      9.606837
  H       0.353227     -5.297230      9.952869
  H       1.469868     -4.888869      7.200413
  H       1.438547     -3.657262      8.476187
  H       0.769876     -3.285428      6.869016
  H      -0.412050     -5.719518      6.250833
  H      -1.372377     -4.249340      6.151264
  H      -3.501250     -5.558600      8.595610
  H      -3.804194     -4.348201      7.345190
  H      -4.577280     -5.952988      7.240149
  H      -3.045881     -8.091676      6.950162
  H      -1.274825     -7.843283      7.009311
  H      -2.278202     -7.393980      8.384317
  N      -4.031503     -3.431182      5.221244
  N      -3.974255     -2.394487      6.034444
  H      -3.374394     -1.629726      5.712831
  H      -4.883379     -2.088113      6.392933
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5716.062557448511
  N      -3.064309     -3.983883      2.570761
  C      -3.179281     -4.741622      1.314872
  C      -2.862577     -6.192218      1.592581
  N      -3.685132     -6.647804      2.732014
  C      -5.045580     -7.040141      2.305057
  C      -5.990164     -6.804267      3.459165
  N      -5.828708     -5.428021      3.962470
  Mo     -3.943798     -4.827563      4.166931
  N      -2.852284     -6.075994      5.274906
  C      -2.070621     -7.043283      4.484068
  C      -3.002078     -7.715147      3.499799
  H      -1.614955     -7.809492      5.120874
  H      -1.239902     -6.544558      3.952116
  H      -3.759731     -8.285648      4.053804
  H      -2.475749     -8.402747      2.816459
  H      -7.016883     -6.978701      3.109244
  H      -5.806766     -7.536772      4.266067
  H      -5.337291     -6.400953      1.460803
  H      -5.057354     -8.089762      1.965677
  H      -2.466244     -4.395653      0.560751
  H      -4.184369     -4.633031      0.868208
  H      -1.805603     -6.274982      1.880158
  H      -3.034156     -6.833642      0.711201
  C       0.490093      0.959234      1.151244
  C      -0.307126     -0.238881      1.673241
  C      -1.246736     -0.922459      0.654967
  C      -2.370709      0.042045      0.235274
  C      -0.453844     -1.280556     -0.619152
  C      -1.813879     -2.301881      1.138042
  C      -2.506309     -2.554936      2.507460
  C      -1.472291     -2.445659      3.637191
  C      -3.668431     -1.568436      2.690224
  C      -6.634292     -2.612911      0.363641
  C      -6.785676     -3.614604      1.507842
  C      -8.129952     -3.586413      2.265628
  C      -8.415168     -2.178196      2.818921
  C      -9.278748     -3.944763      1.302147
  C      -8.181305     -4.682111      3.369324
  C      -7.119365     -4.863543      4.498153
  C      -7.706250     -5.864899      5.519943
  C      -6.901576     -3.556323      5.252530
  C      -0.702556     -2.664370      9.840432
  C      -1.329050     -3.412647      8.662423
  C      -0.507334     -4.589953      8.080354
  C      -0.291203     -5.674437      9.144726
  C       0.872927     -4.073200      7.631061
  C      -1.176939     -5.127932      6.782600
  C      -2.472146     -5.989997      6.734077
  C      -3.657776     -5.413300      7.517678
  C      -2.246750     -7.415261      7.287253
  H      -0.163236      1.744476      0.744921
  H       1.071883      1.408270      1.968619
  H       1.200011      0.671182      0.364191
  H       0.399223     -0.989878      2.063970
  H      -0.906412      0.104512      2.531344
  H      -3.097054     -0.466143     -0.416850
  H      -2.915318      0.459280      1.091047
  H      -1.956271      0.886011     -0.333000
  H       0.423424     -1.902146     -0.382552
  H      -0.104927     -0.377791     -1.137229
  H      -1.087287     -1.840942     -1.323581
  H      -2.533800     -2.561885      0.348291
  H      -0.982407     -3.023933      1.064964
  H      -1.142377     -1.412346      3.783784
  H      -0.590461     -3.060285      3.406971
  H      -1.876234     -2.813500      4.585816
  H      -4.307915     -1.855566      3.530801
  H      -3.293180     -0.553031      2.874632
  H      -4.297905     -1.540629      1.791316
  H      -5.654839     -2.734130     -0.123823
  H      -7.401508     -2.742377     -0.412455
  H      -6.692110     -1.574820      0.721715
  H      -5.971893     -3.451976      2.229436
  H      -6.641867     -4.636320      1.115163
  H      -8.660748     -1.485982      2.001523
  H      -9.276749     -2.196735      3.502876
  H      -7.560486     -1.753190      3.360437
  H     -10.236122     -3.996939      1.842397
  H      -9.106543     -4.921882      0.824818
  H      -9.389625     -3.192933      0.508867
  H      -8.283062     -5.647967      2.849143
  H      -9.140646     -4.547697      3.896732
  H      -6.952768     -6.105363      6.284002
  H      -8.040638     -6.799492      5.051173
  H      -8.575285     -5.416949      6.020806
  H      -7.877932     -3.136934      5.527546
  H      -6.340511     -3.745779      6.178050
  H      -6.370208     -2.814073      4.647366
  H      -0.495650     -3.333086     10.688036
  H       0.238692     -2.168209      9.567074
  H      -1.388896     -1.885470     10.202491
  H      -1.523842     -2.698282      7.843383
  H      -2.312947     -3.787576      8.976156
  H       0.200609     -6.559863      8.716520
  H      -1.235822     -5.994244      9.606325
  H       0.355115     -5.297750      9.949973
  H       1.470936     -4.890521      7.201092
  H       1.439704     -3.656189      8.474189
  H       0.772444     -3.287270      6.865741
  H      -0.411218     -5.717962      6.249664
  H      -1.371864     -4.248121      6.148853
  H      -3.499602     -5.555817      8.594254
  H      -3.803661     -4.346056      7.342712
  H      -4.576715     -5.951224      7.240290
  H      -3.047851     -8.088741      6.947965
  H      -1.276342     -7.842766      7.004533
  H      -2.277462     -7.392871      8.381478
  N      -4.033445     -3.429008      5.220691
  N      -3.979063     -2.392464      6.034596
  H      -3.374020     -1.629708      5.717294
  H      -4.890290     -2.081345      6.383939
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5716.062561814774
  N      -3.064882     -3.984015      2.571572
  C      -3.179843     -4.741142      1.315329
  C      -2.863914     -6.192069      1.592362
  N      -3.686433     -6.647899      2.731671
  C      -5.046991     -7.040252      2.305135
  C      -5.990909     -6.805396      3.460010
  N      -5.829566     -5.428960      3.963316
  Mo     -3.945022     -4.827881      4.167295
  N      -2.852620     -6.076260      5.274459
  C      -2.071686     -7.044090      4.483704
  C      -3.003358     -7.715289      3.499259
  H      -1.617282     -7.810964      5.120596
  H      -1.240204     -6.545956      3.952379
  H      -3.760833     -8.285987      4.053289
  H      -2.476935     -8.402703      2.815770
  H      -7.017822     -6.980299      3.110989
  H      -5.806468     -7.537779      4.266737
  H      -5.339256     -6.400792      1.461285
  H      -5.058741     -8.089785      1.965356
  H      -2.466265     -4.395045      0.561763
  H      -4.184748     -4.631952      0.868425
  H      -1.807015     -6.275554      1.880016
  H      -3.035920     -6.832790      0.710547
  C       0.490128      0.959373      1.154437
  C      -0.307521     -0.238771      1.675635
  C      -1.246232     -0.922540      0.656693
  C      -2.370046      0.041738      0.235627
  C      -0.452199     -1.280814     -0.616799
  C      -1.813512     -2.302002      1.139541
  C      -2.506719     -2.555055      2.508403
  C      -1.473210     -2.445940      3.638931
  C      -3.668835     -1.568504      2.690648
  C      -6.633474     -2.613352      0.363305
  C      -6.785976     -3.615006      1.507550
  C      -8.130475     -3.587009      2.264856
  C      -8.415977     -2.178438      2.817599
  C      -9.278887     -3.945764      1.301155
  C      -8.181914     -4.682457      3.368930
  C      -7.120256     -4.863698      4.498093
  C      -7.707541     -5.864641      5.520089
  C      -6.902249     -3.556536      5.252288
  C      -0.700925     -2.664147      9.839421
  C      -1.326803     -3.410972      8.660194
  C      -0.505924     -4.588875      8.078367
  C      -0.289932     -5.672998      9.143232
  C       0.874346     -4.073335      7.627982
  C      -1.176811     -5.126878      6.781014
  C      -2.471664     -5.989366      6.733600
  C      -3.657072     -5.412962      7.517612
  C      -2.245455     -7.414240      7.287469
  H      -0.162694      1.745294      0.748677
  H       1.072082      1.407474      1.972221
  H       1.199858      0.671672      0.367136
  H       0.398420     -0.989904      2.066769
  H      -0.907649      0.104509      2.533195
  H      -3.095162     -0.466011     -0.418235
  H      -2.916148      0.458255      1.090832
  H      -1.954551      0.886208     -0.331294
  H       0.425266     -1.901832     -0.379371
  H      -0.103380     -0.378111     -1.135042
  H      -1.084883     -1.841712     -1.321499
  H      -2.533210     -2.561943      0.349513
  H      -0.981837     -3.023817      1.066695
  H      -1.142584     -1.412902      3.785740
  H      -0.591595     -3.060995      3.408933
  H      -1.877843     -2.813893      4.587296
  H      -4.307658     -1.854042      3.532430
  H      -3.293671     -0.552605      2.873070
  H      -4.299231     -1.542848      1.792064
  H      -5.653041     -2.733401     -0.122329
  H      -7.399145     -2.744474     -0.413943
  H      -6.693609     -1.575126      0.720284
  H      -5.972774     -3.452195      2.229761
  H      -6.641685     -4.636742      1.115409
  H      -8.662500     -1.486975      1.999766
  H      -9.277031     -2.196598      3.502230
  H      -7.561145     -1.752673      3.358188
  H     -10.236384     -3.996448      1.841369
  H      -9.107204     -4.923759      0.825401
  H      -9.389132     -3.194895      0.506777
  H      -8.282936     -5.648485      2.848752
  H      -9.141541     -4.548520      3.895830
  H      -6.954197     -6.104550      6.284390
  H      -8.041657     -6.799431      5.051585
  H      -8.576701     -5.416687      6.020689
  H      -7.878701     -3.137431      5.527189
  H      -6.341002     -3.745668      6.177651
  H      -6.370965     -2.814360      4.646876
  H      -0.498927     -3.333359     10.687875
  H       0.243055     -2.171642      9.568785
  H      -1.385496     -1.882551     10.199160
  H      -1.520509     -2.696105      7.841338
  H      -2.311401     -3.785052      8.972870
  H       0.200236     -6.559583      8.715427
  H      -1.234716     -5.991194      9.605700
  H       0.357783     -5.296744      9.947551
  H       1.472009     -4.891630      7.199304
  H       1.441470     -3.655217      8.470339
  H       0.774149     -3.288672      6.861276
  H      -0.411306     -5.716245      6.247101
  H      -1.372909     -4.247027      6.147777
  H      -3.497554     -5.554152      8.594135
  H      -3.804590     -4.346188      7.341651
  H      -4.575541     -5.952536      7.241928
  H      -3.046347     -8.088186      6.948611
  H      -1.274981     -7.841720      7.005146
  H      -2.276368     -7.391042      8.381641
  N      -4.034150     -3.429356      5.221083
  N      -3.981797     -2.393166      6.035740
  H      -3.368739     -1.634145      5.724243
  H      -4.894607     -2.075515      6.374864
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5716.062564759265
  N      -3.065623     -3.984063      2.571548
  C      -3.181173     -4.740615      1.315100
  C      -2.865093     -6.191753      1.591310
  N      -3.687194     -6.647865      2.730867
  C      -5.047803     -7.040553      2.304949
  C      -5.991036     -6.806268      3.460593
  N      -5.830117     -5.429573      3.963635
  Mo     -3.945781     -4.827859      4.167143
  N      -2.852234     -6.075945      5.273508
  C      -2.071756     -7.043819      4.482700
  C      -3.003674     -7.715008      3.498528
  H      -1.617827     -7.811044      5.119521
  H      -1.239973     -6.545805      3.951737
  H      -3.760832     -8.285817      4.052778
  H      -2.477089     -8.402336      2.815073
  H      -7.018135     -6.981696      3.112407
  H      -5.805635     -7.538339      4.267320
  H      -5.340760     -6.401073      1.461400
  H      -5.059615     -8.090037      1.964968
  H      -2.467961     -4.394198      0.561335
  H      -4.186331     -4.631114      0.868918
  H      -1.808092     -6.275421      1.878499
  H      -3.037714     -6.831971      0.709268
  C       0.492853      0.957591      1.157184
  C      -0.305937     -0.240148      1.677554
  C      -1.244830     -0.922925      0.658062
  C      -2.367937      0.042193      0.236656
  C      -0.450591     -1.281318     -0.615330
  C      -1.813267     -2.302094      1.140281
  C      -2.506748     -2.555255      2.508800
  C      -1.473427     -2.446866      3.639893
  C      -3.668428     -1.568415      2.691080
  C      -6.634653     -2.613294      0.363729
  C      -6.786953     -3.614944      1.508070
  C      -8.131746     -3.587777      2.264786
  C      -8.418099     -2.179491      2.817963
  C      -9.280031     -3.946631      1.301100
  C      -8.182420     -4.683383      3.368599
  C      -7.120971     -4.864122      4.497849
  C      -7.708291     -5.864802      5.520247
  C      -6.903205     -3.556765      5.251804
  C      -0.701188     -2.662986      9.838303
  C      -1.325722     -3.408722      8.657768
  C      -0.505289     -4.587479      8.076910
  C      -0.289823     -5.670727      9.142792
  C       0.875164     -4.072804      7.626083
  C      -1.176659     -5.125573      6.779779
  C      -2.470987     -5.988854      6.732645
  C      -3.656547     -5.413603      7.517205
  C      -2.243629     -7.413682      7.286238
  H      -0.159116      1.744619      0.752195
  H       1.075386      1.404404      1.975262
  H       1.202182      0.670028      0.369552
  H       0.399201     -0.992109      2.068521
  H      -0.906369      0.103077      2.534891
  H      -3.092619     -0.464481     -0.418579
  H      -2.914923      0.458200      1.091596
  H      -1.951316      0.887095     -0.328960
  H       0.426742     -1.902535     -0.377895
  H      -0.101476     -0.378777     -1.133662
  H      -1.083392     -1.841957     -1.320154
  H      -2.533174     -2.561284      0.350186
  H      -0.982022     -3.024440      1.067192
  H      -1.142893     -1.413963      3.787642
  H      -0.591608     -3.061512      3.409596
  H      -1.878277     -2.815728      4.587860
  H      -4.307141     -1.852946      3.533351
  H      -3.293138     -0.552431      2.872773
  H      -4.299218     -1.543563      1.792674
  H      -5.653123     -2.731236     -0.120215
  H      -7.398923     -2.747015     -0.414582
  H      -6.698151     -1.574880      0.719612
  H      -5.974311     -3.451081      2.230793
  H      -6.641315     -4.636640      1.116321
  H      -8.665729     -1.488310      2.000291
  H      -9.278660     -2.198207      3.503199
  H      -7.563329     -1.753081      3.358155
  H     -10.237512     -3.996400      1.841486
  H      -9.108939     -4.925071      0.826095
  H      -9.389879     -3.196206      0.506355
  H      -8.282169     -5.649327      2.848097
  H      -9.142380     -4.550552      3.895173
  H      -6.954991     -6.103831      6.284842
  H      -8.041870     -6.799991      5.052236
  H      -8.577708     -5.416949      6.020485
  H      -7.879830     -3.137980      5.526409
  H      -6.342066     -3.745519      6.177329
  H      -6.371951     -2.814517      4.646425
  H      -0.505293     -3.332125     10.688260
  H       0.245991     -2.174856      9.570757
  H      -1.383809     -1.878064     10.194481
  H      -1.517364     -2.693495      7.838749
  H      -2.311283     -3.781830      8.968787
  H       0.200268     -6.557960      8.716150
  H      -1.234903     -5.988125      9.605298
  H       0.357863     -5.293915      9.946866
  H       1.472863     -4.891817      7.198774
  H       1.442196     -3.653713      8.468004
  H       0.775517     -3.289209      6.858175
  H      -0.411212     -5.713966      6.244816
  H      -1.373690     -4.245331      6.147439
  H      -3.495736     -5.554058      8.593638
  H      -3.806095     -4.347073      7.341285
  H      -4.574390     -5.954726      7.242577
  H      -3.044370     -8.087972      6.947710
  H      -1.273096     -7.840902      7.003619
  H      -2.274061     -7.390463      8.380441
  N      -4.034465     -3.429430      5.221277
  N      -3.984062     -2.393564      6.036508
  H      -3.367469     -1.635935      5.728481
  H      -4.897489     -2.074024      6.371894
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5716.062565915622
  N      -3.065861     -3.984816      2.571254
  C      -3.181011     -4.741301      1.314786
  C      -2.864534     -6.192406      1.590988
  N      -3.687018     -6.648609      2.730278
  C      -5.047285     -7.041723      2.303854
  C      -5.990861     -6.807667      3.459281
  N      -5.830684     -5.430869      3.962264
  Mo     -3.946621     -4.828471      4.166449
  N      -2.852422     -6.075729      5.273159
  C      -2.071921     -7.043771      4.482771
  C      -3.003591     -7.715364      3.498659
  H      -1.618227     -7.810959      5.119811
  H      -1.239896     -6.545915      3.952048
  H      -3.760893     -8.285945      4.052875
  H      -2.476677     -8.402926      2.815708
  H      -7.017830     -6.983478      3.110907
  H      -5.805379     -7.539509      4.266152
  H      -5.340226     -6.402299      1.460274
  H      -5.058819     -8.091169      1.963777
  H      -2.467806     -4.394765      0.561057
  H      -4.186156     -4.631908      0.868561
  H      -1.807605     -6.275767      1.878474
  H      -3.036857     -6.832617      0.708900
  C       0.494401      0.956402      1.160848
  C      -0.305839     -0.240743      1.680373
  C      -1.243441     -0.923468      0.659527
  C      -2.365816      0.041748      0.236461
  C      -0.447449     -1.281938     -0.612740
  C      -1.812832     -2.302483      1.141010
  C      -2.507521     -2.555740      2.508882
  C      -1.475469     -2.446955      3.641099
  C      -3.669782     -1.569500      2.689873
  C      -6.636504     -2.610593      0.365436
  C      -6.788167     -3.613346      1.508886
  C      -8.132867     -3.587132      2.265743
  C      -8.419285     -2.179605      2.820902
  C      -9.281543     -3.944525      1.301985
  C      -8.183064     -4.684336      3.368007
  C      -7.121710     -4.866376      4.497009
  C      -7.708833     -5.868502      5.518204
  C      -6.904082     -3.560101      5.252992
  C      -0.698959     -2.659653      9.834316
  C      -1.322821     -3.404852      8.653130
  C      -0.504250     -4.586429      8.074938
  C      -0.291613     -5.668099      9.143004
  C       0.877504     -4.075139      7.624056
  C      -1.176075     -5.125066      6.778375
  C      -2.470833     -5.987705      6.732151
  C      -3.655917     -5.411702      7.516864
  C      -2.243673     -7.412176      7.286764
  H      -0.156566      1.743593      0.754444
  H       1.075799      1.403318      1.979737
  H       1.205036      0.668334      0.374485
  H       0.398289     -0.992950      2.072733
  H      -0.907708      0.102959      2.536556
  H      -3.089350     -0.464781     -0.420209
  H      -2.914522      0.457500      1.090454
  H      -1.948297      0.886877     -0.328172
  H       0.429689     -1.902949     -0.374102
  H      -0.097786     -0.379526     -1.130921
  H      -1.079298     -1.842810     -1.318273
  H      -2.532004     -2.561547      0.350219
  H      -0.981691     -3.025079      1.068705
  H      -1.146224     -1.413756      3.789740
  H      -0.592674     -3.060440      3.411423
  H      -1.880976     -2.816703      4.588455
  H      -4.309351     -1.854027      3.531506
  H      -3.295280     -0.553337      2.871873
  H      -4.299591     -1.545074      1.790792
  H      -5.654629     -2.726946     -0.118201
  H      -7.400322     -2.744810     -0.413206
  H      -6.701530     -1.572521      0.721971
  H      -5.975503     -3.449814      2.231638
  H      -6.642154     -4.634578      1.116029
  H      -8.667858     -1.487522      2.004280
  H      -9.279248     -2.199484      3.506882
  H      -7.564280     -1.753562      3.361046
  H     -10.238906     -3.994174      1.842591
  H      -9.111303     -4.922673      0.826012
  H      -9.391067     -3.193230      0.508036
  H      -8.282343     -5.649549      2.846084
  H      -9.143139     -4.552654      3.894704
  H      -6.955523     -6.108012      6.282629
  H      -8.041953     -6.803323      5.049159
  H      -8.578479     -5.421530      6.018802
  H      -7.880730     -3.141861      5.528303
  H      -6.343006     -3.750386      6.178296
  H      -6.372886     -2.816771      4.648919
  H      -0.509524     -3.327957     10.686478
  H       0.251626     -2.176800      9.569091
  H      -1.379022     -1.870522     10.186267
  H      -1.510546     -2.689845      7.832931
  H      -2.310096     -3.775045      8.962334
  H       0.197940     -6.556708      8.718558
  H      -1.237653     -5.983345      9.605082
  H       0.355569     -5.290653      9.947214
  H       1.474056     -4.896039      7.198675
  H       1.444784     -3.655626      8.465601
  H       0.779952     -3.292743      6.854624
  H      -0.411288     -5.714268      6.243373
  H      -1.372553     -4.244876      6.145777
  H      -3.494004     -5.550617      8.593324
  H      -3.806121     -4.345394      7.340150
  H      -4.573797     -5.953429      7.243731
  H      -3.044717     -8.086538      6.949085
  H      -1.273322     -7.840000      7.004264
  H      -2.273596     -7.388045      8.380993
  N      -4.036270     -3.429839      5.220349
  N      -3.988364     -2.393897      6.035612
  H      -3.369306     -1.637202      5.730601
  H      -4.902662     -2.073514      6.367768
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5716.062564956478
  N      -3.068398     -3.983452      2.573588
  C      -3.185097     -4.738498      1.316507
  C      -2.868759     -6.190053      1.591006
  N      -3.690843     -6.646883      2.730420
  C      -5.051255     -7.039456      2.304288
  C      -5.994210     -6.805938      3.460332
  N      -5.833422     -5.429575      3.964085
  Mo     -3.949096     -4.827720      4.168256
  N      -2.853305     -6.075369      5.273149
  C      -2.074355     -7.043377      4.481498
  C      -3.007355     -7.714169      3.498158
  H      -1.620607     -7.811356      5.117553
  H      -1.242356     -6.545841      3.950447
  H      -3.764650     -8.284238      4.052797
  H      -2.481343     -8.401943      2.814757
  H      -7.021393     -6.980907      3.112090
  H      -5.808894     -7.538304      4.266691
  H      -5.344587     -6.399176      1.461489
  H      -5.063412     -8.088516      1.963127
  H      -2.472475     -4.391703      0.562284
  H      -4.190663     -4.627963      0.871470
  H      -1.811658     -6.273903      1.877609
  H      -3.042098     -6.829357      0.708491
  C       0.498055      0.954228      1.168614
  C      -0.305424     -0.241165      1.687139
  C      -1.243291     -0.921888      0.664920
  C      -2.364158      0.045026      0.242039
  C      -0.446911     -1.280158     -0.607132
  C      -1.815032     -2.300422      1.144805
  C      -2.510417     -2.554100      2.512244
  C      -1.479318     -2.445641      3.645294
  C      -3.673014     -1.568342      2.692571
  C      -6.633401     -2.625655      0.357810
  C      -6.787378     -3.623344      1.505394
  C      -8.132252     -3.590808      2.261672
  C      -8.415440     -2.180643      2.811940
  C      -9.282037     -3.948444      1.299281
  C      -8.184854     -4.684321      3.367560
  C      -7.124541     -4.864170      4.497569
  C      -7.712158     -5.864236      5.520657
  C      -6.907125     -3.556605      5.251579
  C      -0.693662     -2.659083      9.830864
  C      -1.316939     -3.402067      8.648021
  C      -0.500416     -4.585905      8.070661
  C      -0.288269     -5.666385      9.140081
  C       0.881675     -4.076825      7.618006
  C      -1.174515     -5.124276      6.775348
  C      -2.468864     -5.987595      6.731392
  C      -3.652600     -5.413445      7.519402
  C      -2.239162     -7.412106      7.284888
  H      -0.150805      1.742574      0.760946
  H       1.079053      1.400314      1.988344
  H       1.209613      0.664769      0.383419
  H       0.396608     -0.994902      2.080320
  H      -0.907925      0.103614      2.542549
  H      -3.087440     -0.460003     -0.416160
  H      -2.913843      0.460036      1.095829
  H      -1.945440      0.890653     -0.320928
  H       0.429635     -1.901969     -0.368532
  H      -0.096255     -0.377871     -1.124835
  H      -1.078952     -1.840150     -1.313283
  H      -2.534125     -2.558022      0.353484
  H      -0.984919     -3.024263      1.072336
  H      -1.151736     -1.412113      3.795576
  H      -0.595338     -3.057408      3.415549
  H      -1.885255     -2.817133      4.591811
  H      -4.313428     -1.853028      3.533542
  H      -3.299079     -0.552157      2.875360
  H      -4.301922     -1.543595      1.792857
  H      -5.651027     -2.744799     -0.124125
  H      -7.396343     -2.762829     -0.421051
  H      -6.698123     -1.586042      0.709699
  H      -5.974605     -3.458512      2.227609
  H      -6.643343     -4.646402      1.116528
  H      -8.663538     -1.491022      1.993065
  H      -9.274687     -2.196503      3.498958
  H      -7.559186     -1.754278      3.349924
  H     -10.239578     -3.992570      1.840023
  H      -9.115393     -4.929187      0.827209
  H      -9.388793     -3.199859      0.502350
  H      -8.284801     -5.651089      2.848581
  H      -9.145195     -4.549760      3.893124
  H      -6.959246     -6.101722      6.286096
  H      -8.044784     -6.800241      5.053668
  H      -8.582179     -5.416209      6.019590
  H      -7.883783     -3.138055      5.526369
  H      -6.346174     -3.745677      6.177302
  H      -6.376134     -2.813993      4.646515
  H      -0.512955     -3.327171     10.685219
  H       0.261484     -2.183256      9.569064
  H      -1.370008     -1.864518     10.178106
  H      -1.500244     -2.686085      7.827507
  H      -2.306048     -3.769539      8.954796
  H       0.201686     -6.555333      8.716748
  H      -1.234295     -5.981021      9.602669
  H       0.358599     -5.287829      9.944079
  H       1.477002     -4.898897      7.192991
  H       1.450258     -3.657206      8.458629
  H       0.784563     -3.295076      6.847815
  H      -0.410989     -5.712823      6.237833
  H      -1.372447     -4.243343      6.144197
  H      -3.486693     -5.551236      8.595367
  H      -3.805871     -4.347488      7.343477
  H      -4.570159     -5.957177      7.249560
  H      -3.039975     -8.087297      6.948337
  H      -1.268752     -7.838807      7.000717
  H      -2.266976     -7.388483      8.379193
  N      -4.038322     -3.429554      5.222929
  N      -3.993240     -2.394129      6.038905
  H      -3.368771     -1.639791      5.739747
  H      -4.908612     -2.071163      6.365472
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5716.062567520493
  N      -3.066240     -3.984508      2.572655
  C      -3.182161     -4.740051      1.315740
  C      -2.865894     -6.191419      1.590972
  N      -3.688420     -6.648071      2.730100
  C      -5.048582     -7.040963      2.303404
  C      -5.992259     -6.807106      3.458747
  N      -5.831842     -5.430610      3.962288
  Mo     -3.947602     -4.828603      4.167183
  N      -2.852497     -6.075971      5.273024
  C      -2.072731     -7.043912      4.481890
  C      -3.005060     -7.715115      3.498175
  H      -1.618833     -7.811481      5.118339
  H      -1.240816     -6.546197      3.950858
  H      -3.762480     -8.285315      4.052594
  H      -2.478688     -8.402883      2.815029
  H      -7.019208     -6.982339      3.109968
  H      -5.807297     -7.539326      4.265372
  H      -5.341472     -6.401072      1.460154
  H      -5.060278     -8.090185      1.962707
  H      -2.469159     -4.393375      0.561829
  H      -4.187443     -4.629923      0.869989
  H      -1.808925     -6.275059      1.878158
  H      -3.038559     -6.831115      0.708594
  C       0.500464      0.952391      1.164735
  C      -0.302430     -0.242996      1.684162
  C      -1.241061     -0.923893      0.662844
  C      -2.362139      0.043050      0.240689
  C      -0.445647     -1.282634     -0.609649
  C      -1.812596     -2.302270      1.143446
  C      -2.508352     -2.555189      2.510891
  C      -1.477541     -2.445892      3.643993
  C      -3.671111     -1.569303      2.690374
  C      -6.640074     -2.613580      0.362495
  C      -6.790572     -3.615420      1.506919
  C      -8.134723     -3.588570      2.264696
  C      -8.420622     -2.180750      2.819405
  C      -9.284284     -3.946130      1.301967
  C      -8.184384     -4.685410      3.367492
  C      -7.123161     -4.866263      4.496671
  C      -7.709899     -5.867880      5.518621
  C      -6.906414     -3.559429      5.252018
  C      -0.698915     -2.657774      9.831883
  C      -1.321116     -3.401949      8.649190
  C      -0.502708     -4.584476      8.072147
  C      -0.289402     -5.664812      9.141454
  C       0.878850     -4.073378      7.620320
  C      -1.175275     -5.123926      6.776392
  C      -2.469078     -5.988093      6.731483
  C      -3.653786     -5.414355      7.518325
  C      -2.239265     -7.412582      7.285025
  H      -0.148823      1.740408      0.757192
  H       1.081886      1.398839      1.983912
  H       1.211493      0.662672      0.379226
  H       0.400022     -0.996527      2.076959
  H      -0.904053      0.101983      2.540069
  H      -3.086242     -0.462233     -0.416347
  H      -2.910611      0.458579      1.094968
  H      -1.943929      0.888255     -0.323240
  H       0.430803     -1.904749     -0.371442
  H      -0.094996     -0.380460     -1.127559
  H      -1.078255     -1.842519     -1.315332
  H      -2.531559     -2.560221      0.352114
  H      -0.982469     -3.026099      1.071440
  H      -1.150132     -1.412229      3.793730
  H      -0.593494     -3.057763      3.414832
  H      -1.883663     -2.816860      4.590577
  H      -4.311739     -1.853965      3.531164
  H      -3.297119     -0.553078      2.873042
  H      -4.299635     -1.544604      1.790400
  H      -5.658270     -2.729532     -0.121378
  H      -7.403935     -2.749058     -0.415776
  H      -6.705739     -1.575332      0.718316
  H      -5.977389     -3.451279      2.228819
  H      -6.644837     -4.636839      1.114451
  H      -8.670435     -1.489053      2.002811
  H      -9.279599     -2.200603      3.506632
  H      -7.564999     -1.754290      3.358309
  H     -10.241344     -3.994933      1.843148
  H      -9.115022     -4.924690      0.826376
  H      -9.393805     -3.195162      0.507642
  H      -8.283253     -5.650969      2.846081
  H      -9.144545     -4.553816      3.894110
  H      -6.956593     -6.106212      6.283424
  H      -8.042386     -6.803355      5.050436
  H      -8.579909     -5.420859      6.018501
  H      -7.883267     -3.141677      5.527425
  H      -6.345129     -3.749106      6.177358
  H      -6.376053     -2.815940      4.647458
  H      -0.515646     -3.325639     10.685773
  H       0.254641     -2.179172      9.569545
  H      -1.377147     -1.865302     10.180019
  H      -1.505551     -2.686436      7.828578
  H      -2.309617     -3.770884      8.955975
  H       0.201590     -6.553068      8.717973
  H      -1.235054     -5.980728      9.603844
  H       0.356907     -5.285618      9.945580
  H       1.475427     -4.894487      7.195302
  H       1.446468     -3.653124      8.461285
  H       0.780825     -3.291567      6.850350
  H      -0.410692     -5.712221      6.240093
  H      -1.373281     -4.243624      6.144394
  H      -3.489059     -5.552103      8.594500
  H      -3.807009     -4.348463      7.341846
  H      -4.570977     -5.958379      7.247578
  H      -3.039434     -8.088084      6.947573
  H      -1.268399     -7.838647      7.001571
  H      -2.268195     -7.389217      8.379275
  N      -4.037557     -3.430228      5.221406
  N      -3.992098     -2.394528      6.036965
  H      -3.368857     -1.639595      5.736495
  H      -4.907480     -2.072200      6.364167
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5716.062566950844
  N      -3.067315     -3.984878      2.572802
  C      -3.183230     -4.740730      1.315987
  C      -2.866317     -6.191882      1.591415
  N      -3.688410     -6.648871      2.730697
  C      -5.048439     -7.042483      2.304137
  C      -5.992347     -6.808768      3.459295
  N      -5.832325     -5.432123      3.962654
  Mo     -3.948324     -4.829327      4.167455
  N      -2.852820     -6.076038      5.273507
  C      -2.072510     -7.043803      4.482457
  C      -3.004443     -7.715522      3.498679
  H      -1.618045     -7.810939      5.119019
  H      -1.241010     -6.545692      3.951121
  H      -3.761512     -8.286180      4.053198
  H      -2.477803     -8.403043      2.815466
  H      -7.019163     -6.984443      3.110412
  H      -5.807222     -7.540902      4.266013
  H      -5.341528     -6.402964      1.460651
  H      -5.059525     -8.091845      1.963798
  H      -2.470683     -4.393756      0.561848
  H      -4.188692     -4.631350      0.870459
  H      -1.809260     -6.275038      1.878469
  H      -3.038695     -6.831815      0.709136
  C       0.496869      0.953638      1.163244
  C      -0.304873     -0.242371      1.683030
  C      -1.244025     -0.923321      0.662356
  C      -2.365595      0.043505      0.241177
  C      -0.449412     -1.281727     -0.610699
  C      -1.814719     -2.302008      1.143152
  C      -2.510123     -2.555329      2.510766
  C      -1.479076     -2.445234      3.643460
  C      -3.673458     -1.570089      2.690871
  C      -6.631648     -2.612122      0.366266
  C      -6.785587     -3.614858      1.509404
  C      -8.131253     -3.587541      2.264532
  C      -8.417094     -2.179933      2.819652
  C      -9.278973     -3.943813      1.299123
  C      -8.183856     -4.685030      3.366391
  C      -7.123848     -4.867791      4.496517
  C      -7.712130     -5.870000      5.516913
  C      -6.906870     -3.561659      5.252879
  C      -0.695524     -2.656788      9.829842
  C      -1.318485     -3.401062      8.647606
  C      -0.501861     -4.585433      8.072271
  C      -0.291102     -5.665254      9.142533
  C       0.880832     -4.077229      7.620850
  C      -1.174489     -5.125302      6.776646
  C      -2.469707     -5.987406      6.731974
  C      -3.653991     -5.410441      7.517129
  C      -2.242695     -7.411660      7.287328
  H      -0.153201      1.741260      0.756218
  H       1.078543      1.400291      1.982062
  H       1.207450      0.664385      0.377270
  H       0.398325     -0.995637      2.075042
  H      -0.905764      0.102070      2.539581
  H      -3.090380     -0.461940     -0.414915
  H      -2.912939      0.459153      1.096052
  H      -1.948034      0.888601     -0.323402
  H       0.427157     -1.903946     -0.373110
  H      -0.099051     -0.379313     -1.128403
  H      -1.082354     -1.841400     -1.316179
  H      -2.533801     -2.560092      0.351977
  H      -0.984283     -3.025419      1.070826
  H      -1.152496     -1.411322      3.793206
  H      -0.594653     -3.056410      3.413996
  H      -1.884618     -2.816617      4.590048
  H      -4.313519     -1.855674      3.531753
  H      -3.299893     -0.553777      2.873904
  H      -4.302241     -1.545231      1.791136
  H      -5.649212     -2.729276     -0.116063
  H      -7.394406     -2.745435     -0.413561
  H      -6.696133     -1.574118      0.723199
  H      -5.973655     -3.452399      2.233213
  H      -6.640217     -4.636116      1.116305
  H      -8.664453     -1.487408      2.003056
  H      -9.277637     -2.199515      3.504897
  H      -7.562213     -1.754660      3.360638
  H     -10.237214     -3.992977      1.838194
  H      -9.108770     -4.921846      0.822935
  H      -9.386730     -3.192129      0.505303
  H      -8.283387     -5.650000      2.844128
  H      -9.144422     -4.552600      3.892015
  H      -6.959627     -6.109819      6.282056
  H      -8.044972     -6.804689      5.047391
  H      -8.582222     -5.422865      6.016586
  H      -7.883671     -3.143183      5.527385
  H      -6.346737     -3.752297      6.178666
  H      -6.375190     -2.818358      4.649177
  H      -0.513004     -3.324229     10.684111
  H       0.258516     -2.179351      9.567341
  H      -1.372904     -1.863473     10.177425
  H      -1.501327     -2.686141      7.826221
  H      -2.307746     -3.767931      8.954223
  H       0.197933     -6.554924      8.719848
  H      -1.237536     -5.978830      9.604867
  H       0.355863     -5.286839      9.946458
  H       1.476107     -4.899766      7.196919
  H       1.448705     -3.657142      8.461723
  H       0.784502     -3.295976      6.850142
  H      -0.410352     -5.715628      6.241949
  H      -1.370611     -4.245740      6.143076
  H      -3.490286     -5.546574      8.593716
  H      -3.805225     -4.344592      7.338172
  H      -4.571977     -5.953497      7.246792
  H      -3.043951     -8.086086      6.950293
  H      -1.272475     -7.839694      7.004657
  H      -2.272157     -7.387010      8.381553
  N      -4.039066     -3.431008      5.221623
  N      -3.993589     -2.395257      6.037072
  H      -3.372393     -1.639075      5.735212
  H      -4.908996     -2.074579      6.365828
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5716.062568411872
  N      -3.066760     -3.984162      2.572844
  C      -3.183012     -4.739759      1.315920
  C      -2.866538     -6.191061      1.591101
  N      -3.688734     -6.647950      2.730367
  C      -5.048829     -7.041305      2.303829
  C      -5.992594     -6.807479      3.459089
  N      -5.832299     -5.430878      3.962418
  Mo     -3.948134     -4.828516      4.167322
  N      -2.852555     -6.075467      5.273131
  C      -2.072652     -7.043314      4.481859
  C      -3.004951     -7.714780      3.498278
  H      -1.618301     -7.810645      5.118272
  H      -1.241080     -6.545401      3.950450
  H      -3.762139     -8.285151      4.052906
  H      -2.478623     -8.402489      2.815024
  H      -7.019480     -6.982928      3.110269
  H      -5.807562     -7.539642      4.265784
  H      -5.341902     -6.401650      1.460441
  H      -5.060141     -8.090614      1.963359
  H      -2.470357     -4.392969      0.561777
  H      -4.188442     -4.629884      0.870449
  H      -1.809491     -6.274553      1.878067
  H      -3.039182     -6.830820      0.708756
  C       0.500428      0.952343      1.164675
  C      -0.302812     -0.242744      1.684241
  C      -1.241584     -0.923386      0.662951
  C      -2.362354      0.043920      0.240822
  C      -0.446227     -1.282386     -0.609479
  C      -1.813328     -2.301686      1.143557
  C      -2.509406     -2.554642      2.510904
  C      -1.478894     -2.444502      3.644072
  C      -3.672695     -1.569250      2.690321
  C      -6.638054     -2.614650      0.362912
  C      -6.789604     -3.616174      1.507455
  C      -8.134230     -3.588899      2.264400
  C      -8.420321     -2.180855      2.818347
  C      -9.283051     -3.946830      1.300919
  C      -8.184781     -4.685405      3.367435
  C      -7.123653     -4.866612      4.496770
  C      -7.710549     -5.868299      5.518486
  C      -6.906611     -3.559895      5.252157
  C      -0.696772     -2.658566      9.832222
  C      -1.318882     -3.401368      8.648615
  C      -0.501779     -4.584957      8.072133
  C      -0.290077     -5.665516      9.141475
  C       0.880489     -4.075603      7.620639
  C      -1.174624     -5.124019      6.776337
  C      -2.468982     -5.987371      6.731534
  C      -3.653460     -5.412633      7.517997
  C      -2.240018     -7.411790      7.285620
  H      -0.148604      1.740177      0.756413
  H       1.081482      1.399100      1.983897
  H       1.211752      0.662113      0.379692
  H       0.399378     -0.996409      2.077262
  H      -0.904288      0.102553      2.540062
  H      -3.086879     -0.461289     -0.415772
  H      -2.910241      0.459901      1.095206
  H      -1.944034      0.888782     -0.323536
  H       0.429924     -1.904900     -0.371158
  H      -0.095126     -0.380260     -1.127177
  H      -1.078918     -1.841974     -1.315283
  H      -2.532141     -2.559512      0.352047
  H      -0.983246     -3.025561      1.071717
  H      -1.152723     -1.410493      3.794095
  H      -0.594148     -3.055352      3.414961
  H      -1.884832     -2.816125      4.590421
  H      -4.313231     -1.854630      3.530925
  H      -3.299094     -0.552972      2.873510
  H      -4.300992     -1.544292      1.790233
  H      -5.656077     -2.731327     -0.120455
  H      -7.401580     -2.749695     -0.415814
  H      -6.703173     -1.576313      0.718690
  H      -5.976805     -3.452223      2.229892
  H      -6.644026     -4.637757      1.115300
  H      -8.669519     -1.489445      2.001348
  H      -9.279761     -2.200374      3.504985
  H      -7.564968     -1.754262      3.357537
  H     -10.240541     -3.995856      1.841321
  H      -9.113068     -4.925332      0.825556
  H      -9.392192     -3.196036      0.506410
  H      -8.284218     -5.650946      2.846162
  H      -9.144921     -4.553146      3.893899
  H      -6.957282     -6.106996      6.283229
  H      -8.043235     -6.803598      5.050069
  H      -8.580493     -5.421200      6.018444
  H      -7.883335     -3.141712      5.527370
  H      -6.345543     -3.749794      6.177559
  H      -6.375893     -2.816683      4.647529
  H      -0.515985     -3.326822     10.686255
  H       0.258047     -2.181811      9.571257
  H      -1.373883     -1.864848     10.179518
  H      -1.501098     -2.685375      7.827985
  H      -2.308347     -3.768688      8.954071
  H       0.199741     -6.554367      8.717945
  H      -1.236171     -5.980309      9.603705
  H       0.356604     -5.287204      9.945689
  H       1.476119     -4.897441      7.195793
  H       1.448435     -3.655902      8.461655
  H       0.783436     -3.293746      6.850618
  H      -0.410326     -5.713037      6.240421
  H      -1.371922     -4.243863      6.143943
  H      -3.488626     -5.549215      8.594338
  H      -3.806470     -4.346921      7.340098
  H      -4.570832     -5.956866      7.248074
  H      -3.040457     -8.086989      6.948226
  H      -1.269299     -7.838328      7.002393
  H      -2.269202     -7.388076      8.379867
  N      -4.038666     -3.430118      5.221400
  N      -3.993786     -2.394302      6.036779
  H      -3.370533     -1.639206      5.736591
  H      -4.909505     -2.072235      6.363296
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658568-tYNr/orca E -5716.062568744709
  N      -3.066961     -3.984359      2.573466
  C      -3.183510     -4.739509      1.316315
  C      -2.867169     -6.190942      1.590993
  N      -3.689377     -6.648095      2.730166
  C      -5.049449     -7.041340      2.303501
  C      -5.993243     -6.807696      3.458775
  N      -5.832869     -5.431204      3.962399
  Mo     -3.948612     -4.829054      4.167615
  N      -2.852733     -6.076155      5.272985
  C      -2.073077     -7.043872      4.481357
  C      -3.005612     -7.715109      3.497851
  H      -1.618628     -7.811362      5.117509
  H      -1.241589     -6.545894      3.949879
  H      -3.762808     -8.285423      4.052517
  H      -2.479470     -8.402810      2.814451
  H      -7.020125     -6.982953      3.109831
  H      -5.808366     -7.540044      4.265321
  H      -5.342494     -6.401510      1.460238
  H      -5.060782     -8.090570      1.962806
  H      -2.470919     -4.392567      0.562161
  H      -4.188994     -4.629330      0.871037
  H      -1.810111     -6.274631      1.877854
  H      -3.039951     -6.830405      0.708464
  C       0.502609      0.950689      1.166644
  C      -0.301379     -0.243980      1.686019
  C      -1.240575     -0.923866      0.664576
  C      -2.361053      0.044032      0.243088
  C      -0.445551     -1.282718     -0.608113
  C      -1.812928     -2.302020      1.144775
  C      -2.509620     -2.554839      2.511798
  C      -1.479712     -2.444548      3.645507
  C      -3.673007     -1.569430      2.690496
  C      -6.638284     -2.614628      0.363143
  C      -6.790006     -3.616448      1.507412
  C      -8.134591     -3.589048      2.264427
  C      -8.420280     -2.181092      2.818826
  C      -9.283591     -3.946411      1.300932
  C      -8.185287     -4.685792      3.367230
  C      -7.124336     -4.867042      4.496662
  C      -7.711291     -5.868844      5.518235
  C      -6.907637     -3.560333      5.252169
  C      -0.697736     -2.656167      9.829330
  C      -1.318870     -3.399397      8.645492
  C      -0.501538     -4.583515      8.070327
  C      -0.289411     -5.662822      9.140860
  C       0.880557     -4.074254      7.618163
  C      -1.174499     -5.123861      6.775114
  C      -2.468368     -5.987988      6.731159
  C      -3.652652     -5.414052      7.518471
  C      -2.238267     -7.412340      7.284974
  H      -0.145927      1.738769      0.758050
  H       1.083572      1.397282      1.986037
  H       1.214115      0.660064      0.381942
  H       0.400327     -0.998139      2.078943
  H      -0.902716      0.101511      2.541876
  H      -3.085915     -0.460637     -0.413563
  H      -2.908633      0.459813      1.097793
  H      -1.942601      0.889014     -0.320988
  H       0.430392     -1.905659     -0.370156
  H      -0.094160     -0.380555     -1.125545
  H      -1.078564     -1.841810     -1.314031
  H      -2.531547     -2.559539      0.352981
  H      -0.983074     -3.026190      1.073193
  H      -1.154440     -1.410343      3.796158
  H      -0.594360     -3.054588      3.416573
  H      -1.885886     -2.816930      4.591462
  H      -4.314038     -1.854781      3.530738
  H      -3.299494     -0.553156      2.873954
  H      -4.300738     -1.544369      1.789996
  H      -5.656296     -2.731264     -0.120204
  H      -7.401766     -2.749408     -0.415645
  H      -6.703327     -1.576396      0.719190
  H      -5.977163     -3.452864      2.229853
  H      -6.644675     -4.637940      1.114949
  H      -8.669484     -1.489378      2.002074
  H      -9.279582     -2.200642      3.505642
  H      -7.564728     -1.754847      3.358006
  H     -10.241061     -3.995259      1.841382
  H      -9.113967     -4.924867      0.825311
  H      -9.392534     -3.195375      0.506604
  H      -8.284617     -5.651262      2.845783
  H      -9.145492     -4.553631      3.893604
  H      -6.958116     -6.107451      6.283092
  H      -8.043781     -6.804175      5.049751
  H      -8.581370     -5.421851      6.018040
  H      -7.884468     -3.142316      5.527257
  H      -6.346718     -3.750249      6.177656
  H      -6.376991     -2.816991      4.647635
  H      -0.519285     -3.323756     10.684398
  H       0.258167     -2.180979      9.569424
  H      -1.374362     -1.861139     10.174638
  H      -1.499940     -2.683780      7.824246
  H      -2.308782     -3.766241      8.950109
  H       0.200877     -6.551874      8.718285
  H      -1.235330     -5.977573      9.603480
  H       0.357062     -5.283302      9.944682
  H       1.476432     -4.896368      7.194168
  H       1.448451     -3.653434      8.458658
  H       0.783171     -3.293272      6.847287
  H      -0.410090     -5.712671      6.239126
  H      -1.372554     -4.244119      6.142366
  H      -3.486623     -5.549972      8.594706
  H      -3.806935     -4.348578      7.340346
  H      -4.569722     -5.959335      7.249696
  H      -3.038386     -8.088025      6.947788
  H      -1.267370     -7.838211      7.001337
  H      -2.267057     -7.388792      8.379225
  N      -4.039069     -3.430881      5.222002
  N      -3.994751     -2.395226      6.037579
  H      -3.370100     -1.640738      5.738861
  H      -4.910729     -2.072477      6.362677
