124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.352097705324
  N      -3.482649     -3.499769      2.186671
  C      -3.045443     -4.359944      1.109315
  C      -2.673534     -5.739887      1.660110
  N      -3.601817     -6.133627      2.712781
  C      -4.869961     -6.599507      2.161272
  C      -5.987176     -6.410364      3.188429
  N      -5.835099     -5.116962      3.815526
  Mo     -4.012280     -4.411469      3.844027
  N      -2.751740     -5.214846      5.128152
  C      -2.085424     -6.392415      4.615717
  C      -3.013825     -7.106550      3.626797
  H      -1.812055     -7.102546      5.407470
  H      -1.145020     -6.125342      4.103197
  H      -3.830775     -7.550305      4.201936
  H      -2.483260     -7.903644      3.081947
  H      -6.949502     -6.506451      2.664244
  H      -5.952582     -7.224567      3.937772
  H      -5.101117     -5.965150      1.301650
  H      -4.802466     -7.646807      1.826932
  H      -2.160647     -3.961457      0.591019
  H      -3.839009     -4.466908      0.342473
  H      -1.682586     -5.662049      2.110210
  H      -2.638213     -6.488899      0.852964
  C      -3.588777     -1.651123      0.482101
  C      -3.382080     -2.087839      1.940397
  C      -2.046902     -1.480238      2.498197
  C      -0.832248     -2.206823      2.026076
  C      -0.422909     -3.357226      2.693461
  C       0.673762     -4.074535      2.251593
  C       1.400543     -3.657071      1.144600
  C       2.621383     -4.409818      0.679808
  C       3.863374     -3.601001      0.953789
  C       4.635764     -3.094018     -0.082074
  C       5.761536     -2.332418      0.183082
  C       6.127351     -2.065691      1.490856
  C       5.361970     -2.565903      2.531867
  C       4.238855     -3.326589      2.264158
  C       1.000905     -2.499393      0.487578
  C      -0.100705     -1.785662      0.920385
  C      -7.881049     -5.410842      5.216226
  C      -7.055997     -4.523559      4.270211
  C      -7.944535     -4.028702      3.083699
  C      -8.882548     -2.952014      3.522356
  C     -10.209579     -3.223231      3.837953
  C     -11.051104     -2.223766      4.288363
  C     -10.592306     -0.920610      4.439993
  C     -11.521457      0.154802      4.943539
  C     -12.048509     -0.194452      6.310795
  C     -13.396275     -0.451914      6.520950
  C     -13.863243     -0.789736      7.780295
  C     -12.985095     -0.876632      8.846466
  C     -11.637528     -0.623957      8.646394
  C     -11.174139     -0.286447      7.388096
  C      -9.268490     -0.645633      4.124606
  C      -8.428932     -1.645925      3.670683
  C      -3.179797     -6.045047      7.429151
  C      -2.581394     -4.949409      6.526728
  C      -1.125307     -4.573013      6.967178
  C      -0.104441     -5.668060      6.951615
  C      -0.037567     -6.613875      7.971330
  C       0.901968     -7.626739      7.942592
  C       1.819703     -7.719957      6.903503
  C       2.850420     -8.820004      6.898489
  C       3.805182     -8.647055      8.051447
  C       3.844407     -9.558136      9.097985
  C       4.713271     -9.376320     10.160949
  C       5.553535     -8.277091     10.190977
  C       5.519921     -7.360647      9.152299
  C       4.651522     -7.544595      8.092213
  C       1.783666     -6.754877      5.906567
  C       0.839204     -5.745496      5.933639
  H      -4.501271     -2.093031      0.086477
  H      -2.754515     -1.948745     -0.147786
  H      -3.685298     -0.568136      0.435205
  H      -4.184695     -1.611785      2.526126
  H      -2.001085     -0.426786      2.215531
  H      -2.096526     -1.557405      3.587430
  H      -0.995772     -3.690118      3.552372
  H       0.973871     -4.975566      2.771105
  H       2.545871     -4.612416     -0.391251
  H       2.683491     -5.365274      1.206781
  H       4.357844     -3.298353     -1.107178
  H       6.354073     -1.946274     -0.634342
  H       7.005487     -1.471378      1.698834
  H       5.642263     -2.361902      3.555662
  H       3.641349     -3.710397      3.078964
  H       1.562497     -2.154582     -0.369965
  H      -0.394568     -0.887203      0.394698
  H      -7.251541     -5.758478      6.033575
  H      -8.710012     -4.840915      5.630335
  H      -8.282389     -6.277554      4.695377
  H      -6.764322     -3.628181      4.833485
  H      -7.261000     -3.644557      2.320554
  H      -8.503918     -4.867399      2.665855
  H     -10.589767     -4.229241      3.724549
  H     -12.079721     -2.455152      4.528490
  H     -10.985173      1.105827      4.989753
  H     -12.357381      0.269239      4.248449
  H     -14.089714     -0.385532      5.693506
  H     -14.915854     -0.985963      7.928455
  H     -13.348556     -1.140112      9.829358
  H     -10.946478     -0.691112      9.474725
  H     -10.121845     -0.093848      7.233583
  H      -8.891974      0.363175      4.228634
  H      -7.403791     -1.414394      3.413954
  H      -4.204796     -6.234291      7.111850
  H      -2.620083     -6.974485      7.363323
  H      -3.188222     -5.718881      8.467108
  H      -3.169506     -4.038990      6.716483
  H      -0.794778     -3.766615      6.307152
  H      -1.199458     -4.175136      7.982892
  H      -0.721889     -6.551673      8.805052
  H       0.932892     -8.351947      8.744218
  H       3.405217     -8.795545      5.957320
  H       2.353073     -9.789777      6.978660
  H       3.192969    -10.421448      9.081739
  H       4.733510    -10.095446     10.967701
  H       6.232612     -8.134461     11.019201
  H       6.173244     -6.499765      9.169646
  H       4.624863     -6.825818      7.285323
  H       2.505039     -6.792207      5.100818
  H       0.834586     -4.995961      5.154984
  N      -4.429977     -2.663268      4.986927
  H      -4.629805     -1.826922      5.533695
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.387686607456
  N      -3.492355     -3.503388      2.165185
  C      -3.053761     -4.360569      1.066984
  C      -2.690716     -5.745141      1.598114
  N      -3.639468     -6.150402      2.653307
  C      -4.926048     -6.608116      2.086190
  C      -6.036400     -6.425930      3.118011
  N      -5.873485     -5.128681      3.769410
  Mo     -4.048897     -4.415051      3.822980
  N      -2.790430     -5.262248      5.091424
  C      -2.120451     -6.448127      4.559522
  C      -3.050787     -7.149215      3.567239
  H      -1.851708     -7.170782      5.344532
  H      -1.174233     -6.181960      4.053221
  H      -3.873463     -7.600037      4.137249
  H      -2.525493     -7.943573      3.008112
  H      -7.002358     -6.510303      2.592171
  H      -6.008737     -7.252661      3.856174
  H      -5.153513     -5.961256      1.228957
  H      -4.861671     -7.653511      1.736431
  H      -2.162257     -3.962412      0.556726
  H      -3.844054     -4.450350      0.293075
  H      -1.695241     -5.681951      2.054356
  H      -2.657149     -6.487939      0.781493
  C      -3.580694     -1.634909      0.478514
  C      -3.378532     -2.072482      1.937819
  C      -2.042086     -1.480536      2.513447
  C      -0.813175     -2.205882      2.050030
  C      -0.398520     -3.363931      2.719319
  C       0.701839     -4.089305      2.272041
  C       1.435444     -3.671951      1.160573
  C       2.655040     -4.439161      0.697608
  C       3.926123     -3.662150      0.970894
  C       4.714995     -3.173975     -0.072934
  C       5.870169     -2.438542      0.189654
  C       6.250391     -2.180627      1.503964
  C       5.469422     -2.663296      2.553829
  C       4.317226     -3.396467      2.287962
  C       1.038937     -2.501919      0.505373
  C      -0.069167     -1.781993      0.941880
  C      -7.918898     -5.422825      5.178959
  C      -7.098413     -4.521024      4.242711
  C      -7.983746     -3.993558      3.066164
  C      -8.920827     -2.914034      3.522135
  C     -10.259842     -3.183292      3.827240
  C     -11.103430     -2.182709      4.297970
  C     -10.636049     -0.877702      4.480920
  C     -11.562425      0.199696      5.006514
  C     -12.111694     -0.153692      6.371805
  C     -13.473878     -0.392511      6.566458
  C     -13.965206     -0.737172      7.825182
  C     -13.096573     -0.848448      8.907561
  C     -11.734124     -0.613144      8.723819
  C     -11.247527     -0.269914      7.466355
  C      -9.300845     -0.604577      4.174525
  C      -8.457929     -1.606352      3.701062
  C      -3.244814     -6.112141      7.388965
  C      -2.634359     -5.004390      6.509937
  C      -1.185856     -4.613808      6.964269
  C      -0.125878     -5.682083      6.955267
  C      -0.037631     -6.642582      7.972000
  C       0.942324     -7.629396      7.945431
  C       1.881258     -7.684017      6.910469
  C       2.956536     -8.750538      6.905955
  C       3.913213     -8.570730      8.065854
  C       3.981196     -9.504182      9.102457
  C       4.851423     -9.316133     10.175636
  C       5.665854     -8.187968     10.225234
  C       5.604788     -7.249195      9.195644
  C       4.734760     -7.439700      8.126903
  C       1.821343     -6.705426      5.916398
  C       0.837899     -5.720713      5.943659
  H      -4.502509     -2.070349      0.072946
  H      -2.741948     -1.935636     -0.160248
  H      -3.669964     -0.543861      0.436638
  H      -4.178098     -1.595782      2.524875
  H      -1.992921     -0.418949      2.236829
  H      -2.108714     -1.560810      3.606897
  H      -0.970566     -3.700675      3.584853
  H       1.001509     -5.000139      2.792358
  H       2.578214     -4.643397     -0.379011
  H       2.693068     -5.402778      1.224678
  H       4.424643     -3.372944     -1.105004
  H       6.474961     -2.066032     -0.636534
  H       7.152429     -1.606337      1.710893
  H       5.760588     -2.466103      3.585040
  H       3.706335     -3.765500      3.112231
  H       1.607578     -2.152308     -0.356984
  H      -0.363256     -0.874940      0.413126
  H      -7.282945     -5.791568      5.993534
  H      -8.748027     -4.852711      5.612114
  H      -8.334392     -6.286102      4.643464
  H      -6.792294     -3.636385      4.820092
  H      -7.294530     -3.598762      2.306131
  H      -8.553103     -4.824075      2.626171
  H     -10.647880     -4.193099      3.689990
  H     -12.142620     -2.416177      4.531448
  H     -11.012823      1.149242      5.067002
  H     -12.397465      0.338945      4.305385
  H     -14.160623     -0.306354      5.723804
  H     -15.030988     -0.919455      7.959676
  H     -13.478694     -1.117367      9.891460
  H     -11.048196     -0.699078      9.565957
  H     -10.181141     -0.092621      7.325265
  H      -8.916302      0.407708      4.303875
  H      -7.420552     -1.373843      3.456579
  H      -4.273002     -6.300866      7.055745
  H      -2.681060     -7.049828      7.323373
  H      -3.267708     -5.796737      8.438682
  H      -3.227197     -4.096558      6.699120
  H      -0.864911     -3.789011      6.313027
  H      -1.283137     -4.220321      7.986195
  H      -0.739194     -6.610972      8.804701
  H       0.989343     -8.365242      8.748784
  H       3.514251     -8.697367      5.960774
  H       2.490975     -9.743679      6.969866
  H       3.348504    -10.391720      9.069701
  H       4.892715    -10.054739     10.975570
  H       6.347034     -8.039849     11.062078
  H       6.238937     -6.363829      9.227377
  H       4.686347     -6.700578      7.326957
  H       2.558771     -6.710713      5.112395
  H       0.817332     -4.956822      5.167358
  N      -4.443081     -2.762179      4.933670
  H      -4.640857     -1.929691      5.493967
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.407342582551
  N      -3.492055     -3.496468      2.173925
  C      -3.047903     -4.359878      1.067247
  C      -2.688757     -5.744705      1.595693
  N      -3.650604     -6.154464      2.655779
  C      -4.948431     -6.617044      2.080478
  C      -6.057472     -6.435469      3.113838
  N      -5.893455     -5.128206      3.774259
  Mo     -4.071675     -4.387866      3.848977
  N      -2.805559     -5.265088      5.106438
  C      -2.127781     -6.459039      4.569506
  C      -3.055845     -7.163164      3.577442
  H      -1.860017     -7.182037      5.356356
  H      -1.178657     -6.190131      4.068967
  H      -3.881473     -7.617727      4.143495
  H      -2.531416     -7.956030      3.013816
  H      -7.024782     -6.518440      2.587668
  H      -6.032755     -7.262604      3.851504
  H      -5.171396     -5.969274      1.220443
  H      -4.880408     -7.662192      1.728295
  H      -2.151892     -3.962504      0.562590
  H      -3.834264     -4.442510      0.289135
  H      -1.694654     -5.687254      2.059291
  H      -2.652949     -6.489429      0.779766
  C      -3.565542     -1.623757      0.486202
  C      -3.367897     -2.053479      1.946861
  C      -2.031417     -1.479670      2.532492
  C      -0.799012     -2.211314      2.075910
  C      -0.388680     -3.379579      2.740426
  C       0.714185     -4.110201      2.291064
  C       1.459023     -3.689507      1.182713
  C       2.678573     -4.464608      0.724363
  C       3.966717     -3.713445      1.004671
  C       4.770566     -3.236497     -0.038939
  C       5.944700     -2.523135      0.228540
  C       6.329459     -2.276674      1.548598
  C       5.533571     -2.748664      2.599063
  C       4.362990     -3.459072      2.327631
  C       1.069114     -2.508832      0.532737
  C      -0.042229     -1.785032      0.970576
  C      -7.942035     -5.424057      5.184119
  C      -7.128863     -4.514825      4.252161
  C      -8.006867     -3.982069      3.075670
  C      -8.951071     -2.902564      3.527922
  C     -10.297167     -3.174737      3.821463
  C     -11.150017     -2.174512      4.290221
  C     -10.685851     -0.864764      4.482828
  C     -11.617319      0.213682      5.004575
  C     -12.188975     -0.127489      6.366692
  C     -13.560062     -0.355520      6.543192
  C     -14.076174     -0.689934      7.800603
  C     -13.222911     -0.801376      8.900884
  C     -11.850969     -0.576414      8.735796
  C     -11.340708     -0.243912      7.479801
  C      -9.343867     -0.588947      4.187976
  C      -8.490753     -1.590560      3.716762
  C      -3.264174     -6.127353      7.403569
  C      -2.654468     -5.011435      6.538970
  C      -1.210767     -4.615624      6.986202
  C      -0.135071     -5.671566      6.963981
  C      -0.024327     -6.646966      7.971196
  C       0.974485     -7.621058      7.926143
  C       1.910744     -7.649928      6.880596
  C       3.006373     -8.698649      6.852828
  C       3.983101     -8.530821      8.001405
  C       4.080378     -9.487375      9.020533
  C       4.970109     -9.311635     10.086649
  C       5.775782     -8.172051     10.146339
  C       5.685989     -7.209724      9.133688
  C       4.796550     -7.388591      8.073038
  C       1.826601     -6.657613      5.895713
  C       0.824761     -5.685163      5.942671
  H      -4.492492     -2.053056      0.076484
  H      -2.727326     -1.931397     -0.156571
  H      -3.646514     -0.528695      0.440603
  H      -4.164150     -1.571622      2.532074
  H      -1.972342     -0.414478      2.259510
  H      -2.111417     -1.560910      3.627133
  H      -0.963986     -3.723389      3.604289
  H       1.008579     -5.028818      2.807481
  H       2.606575     -4.665242     -0.355892
  H       2.698261     -5.433848      1.247411
  H       4.475726     -3.427460     -1.074771
  H       6.559908     -2.159525     -0.598075
  H       7.245376     -1.720228      1.759832
  H       5.827398     -2.560751      3.634590
  H       3.740987     -3.818738      3.152556
  H       1.645298     -2.153458     -0.326547
  H      -0.330561     -0.870396      0.444787
  H      -7.304037     -5.796134      6.000157
  H      -8.776229     -4.858677      5.622852
  H      -8.358504     -6.290287      4.645851
  H      -6.820937     -3.632098      4.832119
  H      -7.313336     -3.583274      2.318665
  H      -8.575325     -4.812290      2.625824
  H     -10.682510     -4.188170      3.676341
  H     -12.193792     -2.412419      4.514671
  H     -11.063249      1.163530      5.067053
  H     -12.446887      0.357721      4.293933
  H     -14.233667     -0.268708      5.685809
  H     -15.148446     -0.863740      7.919319
  H     -13.623273     -1.062011      9.883246
  H     -11.176459     -0.662173      9.591205
  H     -10.267304     -0.075690      7.354342
  H      -8.962018      0.426885      4.325570
  H      -7.448141     -1.353979      3.483824
  H      -4.294600     -6.317450      7.068185
  H      -2.698080     -7.068158      7.333499
  H      -3.289886     -5.822529      8.460416
  H      -3.248208     -4.105912      6.731864
  H      -0.899996     -3.780751      6.338940
  H      -1.309929     -4.226856      8.012988
  H      -0.723595     -6.636176      8.811097
  H       1.038891     -8.367120      8.723489
  H       3.549782     -8.622259      5.897983
  H       2.557539     -9.702907      6.905794
  H       3.454369    -10.383321      8.978480
  H       5.033030    -10.068657     10.872123
  H       6.471676     -8.033176     10.976756
  H       6.312635     -6.315441      9.172661
  H       4.726009     -6.630712      7.287609
  H       2.560330     -6.641977      5.083887
  H       0.786013     -4.909577      5.174061
  N      -4.439959     -2.839581      4.894306
  H      -4.635384     -2.009317      5.457349
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.414235011301
  N      -3.491298     -3.501896      2.201763
  C      -3.051971     -4.367577      1.096167
  C      -2.711710     -5.753460      1.619729
  N      -3.687055     -6.160039      2.668661
  C      -4.987408     -6.607656      2.085087
  C      -6.093710     -6.423224      3.115177
  N      -5.923950     -5.119079      3.781511
  Mo     -4.106610     -4.364619      3.888512
  N      -2.846219     -5.291173      5.127783
  C      -2.173128     -6.480559      4.579425
  C      -3.102972     -7.175696      3.589608
  H      -1.911406     -7.207252      5.365009
  H      -1.220665     -6.211922      4.086450
  H      -3.935471     -7.629065      4.147228
  H      -2.585157     -7.967759      3.018459
  H      -7.061660     -6.494008      2.588033
  H      -6.080099     -7.251463      3.850622
  H      -5.194947     -5.954943      1.224355
  H      -4.922919     -7.651511      1.728165
  H      -2.147500     -3.976742      0.601172
  H      -3.833666     -4.433282      0.312990
  H      -1.722914     -5.715274      2.096250
  H      -2.677975     -6.497533      0.802790
  C      -3.524956     -1.625442      0.522617
  C      -3.342947     -2.055244      1.982528
  C      -2.004548     -1.514503      2.587501
  C      -0.772279     -2.255552      2.144213
  C      -0.379087     -3.432856      2.804761
  C       0.717312     -4.176295      2.357303
  C       1.478358     -3.758746      1.257165
  C       2.690634     -4.549714      0.806623
  C       3.996151     -3.837408      1.107241
  C       4.824470     -3.374212      0.075380
  C       6.017395     -2.697273      0.360437
  C       6.397287     -2.474754      1.687201
  C       5.577198     -2.933839      2.726566
  C       4.387931     -3.606899      2.437203
  C       1.109552     -2.565897      0.614353
  C       0.002138     -1.831903      1.048346
  C      -7.974258     -5.408216      5.184020
  C      -7.160024     -4.495398      4.261334
  C      -8.022368     -3.949965      3.083865
  C      -8.972451     -2.872282      3.532030
  C     -10.324640     -3.144766      3.802225
  C     -11.184349     -2.147956      4.268520
  C     -10.721823     -0.839372      4.480925
  C     -11.657312      0.238144      4.996922
  C     -12.258347     -0.097817      6.347659
  C     -13.635988     -0.311516      6.496490
  C     -14.182510     -0.640788      7.743748
  C     -13.353132     -0.760752      8.862489
  C     -11.974517     -0.549412      8.725584
  C     -11.434482     -0.222887      7.479566
  C      -9.373811     -0.563521      4.209852
  C      -8.513007     -1.562088      3.742430
  C      -3.298449     -6.206739      7.404396
  C      -2.708028     -5.061136      6.571166
  C      -1.277134     -4.638813      7.021311
  C      -0.162319     -5.651927      6.955858
  C      -0.007787     -6.668549      7.917147
  C       1.031599     -7.597440      7.825476
  C       1.964261     -7.541307      6.775840
  C       3.105254     -8.537393      6.696226
  C       4.093117     -8.384934      7.837524
  C       4.245977     -9.385983      8.807202
  C       5.146049     -9.226854      9.868889
  C       5.907494     -8.059213      9.973349
  C       5.762781     -7.052242      9.009717
  C       4.862823     -7.214939      7.954204
  C       1.832677     -6.510501      5.835324
  C       0.792239     -5.581839      5.930645
  H      -4.457250     -2.036711      0.104314
  H      -2.689062     -1.944797     -0.119323
  H      -3.585986     -0.527606      0.475730
  H      -4.135763     -1.566079      2.565687
  H      -1.924877     -0.446425      2.325945
  H      -2.103525     -1.599459      3.681080
  H      -0.961584     -3.777351      3.664451
  H       0.995466     -5.103557      2.869276
  H       2.629067     -4.741734     -0.276743
  H       2.681016     -5.526109      1.318280
  H       4.532493     -3.547828     -0.965165
  H       6.650714     -2.343826     -0.457789
  H       7.327530     -1.947008      1.912590
  H       5.866578     -2.764607      3.767308
  H       3.746772     -3.954901      3.253693
  H       1.698818     -2.208870     -0.236381
  H      -0.270837     -0.909223      0.526497
  H      -7.340984     -5.787914      6.001398
  H      -8.810806     -4.845600      5.625555
  H      -8.393917     -6.271280      4.640848
  H      -6.842003     -3.619739      4.845772
  H      -7.321742     -3.545911      2.335482
  H      -8.587980     -4.774206      2.617260
  H     -10.708152     -4.157307      3.640673
  H     -12.232068     -2.388044      4.475724
  H     -11.098683      1.185651      5.069326
  H     -12.474866      0.394286      4.273638
  H     -14.289941     -0.217158      5.623775
  H     -15.259493     -0.803546      7.839585
  H     -13.776524     -1.017254      9.837012
  H     -11.318123     -0.641415      9.595236
  H     -10.355907     -0.067129      7.376599
  H      -8.993468      0.451338      4.364654
  H      -7.464899     -1.324283      3.532758
  H      -4.325912     -6.409872      7.065150
  H      -2.715442     -7.136975      7.315903
  H      -3.331139     -5.931072      8.470827
  H      -3.319081     -4.170637      6.776405
  H      -0.997257     -3.771259      6.402509
  H      -1.382981     -4.282872      8.060839
  H      -0.705167     -6.725425      8.758041
  H       1.131559     -8.374353      8.590217
  H       3.630915     -8.396203      5.737856
  H       2.703129     -9.563522      6.705921
  H       3.654295    -10.303519      8.728459
  H       5.251438    -10.018997     10.615169
  H       6.611185     -7.932858     10.800109
  H       6.354519     -6.135767      9.083376
  H       4.748718     -6.421681      7.208597
  H       2.561663     -6.428447      5.021984
  H       0.718342     -4.772849      5.198432
  N      -4.423392     -2.907672      4.879626
  H      -4.598918     -2.079682      5.448686
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.417008152447
  N      -3.461745     -3.516112      2.216320
  C      -3.036556     -4.406521      1.129761
  C      -2.727612     -5.788131      1.675214
  N      -3.715680     -6.158856      2.720313
  C      -5.016916     -6.592737      2.138201
  C      -6.122536     -6.373159      3.159535
  N      -5.936151     -5.061249      3.799943
  Mo     -4.113262     -4.320363      3.922779
  N      -2.878287     -5.279804      5.169976
  C      -2.213081     -6.471835      4.629976
  C      -3.150699     -7.168747      3.653150
  H      -1.956024     -7.191477      5.423484
  H      -1.258210     -6.215037      4.135028
  H      -3.989782     -7.605351      4.213514
  H      -2.643644     -7.974084      3.090183
  H      -7.090795     -6.437619      2.632208
  H      -6.125148     -7.187306      3.910577
  H      -5.206656     -5.952798      1.264368
  H      -4.966568     -7.643702      1.799501
  H      -2.122823     -4.040169      0.632453
  H      -3.816552     -4.467765      0.344398
  H      -1.742758     -5.766363      2.159099
  H      -2.703736     -6.545670      0.869939
  C      -3.448087     -1.682775      0.494942
  C      -3.287456     -2.077596      1.966224
  C      -1.947987     -1.545856      2.574774
  C      -0.719005     -2.312144      2.174166
  C      -0.354774     -3.469771      2.880473
  C       0.732316     -4.246613      2.475666
  C       1.516065     -3.880008      1.374370
  C       2.723334     -4.702622      0.973105
  C       4.034461     -4.012721      1.295299
  C       4.901000     -3.591105      0.278781
  C       6.100683     -2.937822      0.583170
  C       6.449777     -2.698691      1.914186
  C       5.591779     -3.116808      2.938370
  C       4.395347     -3.765433      2.629699
  C       1.177955     -2.703776      0.687013
  C       0.076454     -1.939035      1.076845
  C      -7.986243     -5.314659      5.204952
  C      -7.164990     -4.418180      4.273941
  C      -8.020222     -3.876412      3.091485
  C      -8.991376     -2.816819      3.535838
  C     -10.343123     -3.109759      3.779054
  C     -11.221877     -2.132194      4.246487
  C     -10.779991     -0.822213      4.485136
  C     -11.736154      0.235439      5.000745
  C     -12.351398     -0.122081      6.338289
  C     -13.727745     -0.349529      6.466025
  C     -14.287377     -0.697117      7.700862
  C     -13.472851     -0.821012      8.828527
  C     -12.095904     -0.595263      8.712947
  C     -11.542536     -0.251390      7.478962
  C      -9.432392     -0.525916      4.241062
  C      -8.552077     -1.505763      3.774582
  C      -3.318993     -6.238176      7.432565
  C      -2.759097     -5.066079      6.616547
  C      -1.340908     -4.612418      7.071772
  C      -0.191461     -5.576208      6.927851
  C      -0.001603     -6.659459      7.804192
  C       1.066017     -7.542750      7.639019
  C       1.989398     -7.376613      6.594788
  C       3.161573     -8.324298      6.436855
  C       4.159037     -8.216649      7.573344
  C       4.359012     -9.275909      8.467958
  C       5.268104     -9.160608      9.525731
  C       5.992450     -7.979436      9.700981
  C       5.801479     -6.914836      8.812086
  C       4.891871     -7.033713      7.760689
  C       1.818658     -6.284073      5.735490
  C       0.751870     -5.398904      5.905435
  H      -4.385173     -2.083307      0.079351
  H      -2.614865     -2.035469     -0.131207
  H      -3.483881     -0.585949      0.417542
  H      -4.077883     -1.562972      2.530844
  H      -1.848165     -0.485423      2.290828
  H      -2.064622     -1.599514      3.668239
  H      -0.952085     -3.772264      3.745132
  H       0.986282     -5.158516      3.025343
  H       2.687773     -4.918471     -0.106500
  H       2.680291     -5.668493      1.501811
  H       4.633166     -3.778937     -0.764911
  H       6.763677     -2.616105     -0.223466
  H       7.385487     -2.189326      2.154746
  H       5.856909     -2.934215      3.982457
  H       3.723572     -4.079436      3.434104
  H       1.787840     -2.383190     -0.162623
  H      -0.172983     -1.030628      0.520876
  H      -7.359635     -5.685029      6.030533
  H      -8.823313     -4.744575      5.634491
  H      -8.407115     -6.182461      4.672424
  H      -6.834234     -3.541378      4.849004
  H      -7.318747     -3.457930      2.352576
  H      -8.568131     -4.704015      2.611501
  H     -10.710284     -4.123951      3.596859
  H     -12.268213     -2.389121      4.435160
  H     -11.192089      1.189504      5.089763
  H     -12.545021      0.392328      4.268543
  H     -14.369925     -0.251474      5.586041
  H     -15.363148     -0.870961      7.780005
  H     -13.906526     -1.091839      9.793685
  H     -11.451082     -0.689692      9.589931
  H     -10.464782     -0.086505      7.392107
  H      -9.067820      0.490163      4.418455
  H      -7.503120     -1.253137      3.592583
  H      -4.344122     -6.457651      7.098902
  H      -2.717410     -7.153238      7.324434
  H      -3.348450     -5.984587      8.504033
  H      -3.394427     -4.194650      6.829485
  H      -1.105265     -3.699659      6.502374
  H      -1.441395     -4.318573      8.130924
  H      -0.694779     -6.806533      8.636592
  H       1.195447     -8.370862      8.342033
  H       3.668522     -8.102724      5.484050
  H       2.796164     -9.362052      6.378843
  H       3.796504    -10.204159      8.332755
  H       5.409870     -9.997820     10.213272
  H       6.703238     -7.887048     10.525075
  H       6.364472     -5.987425      8.941195
  H       4.740345     -6.195319      7.074795
  H       2.538668     -6.118254      4.927928
  H       0.648663     -4.540908      5.235815
  N      -4.381467     -2.829933      4.899873
  H      -4.526304     -1.989621      5.459349
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.419325201438
  N      -3.407906     -3.499722      2.141210
  C      -2.991528     -4.422608      1.087822
  C      -2.689876     -5.787917      1.673872
  N      -3.679303     -6.122052      2.723001
  C      -4.979006     -6.554494      2.156774
  C      -6.072633     -6.303119      3.179818
  N      -5.873607     -4.980695      3.781516
  Mo     -4.059601     -4.212672      3.897063
  N      -2.833656     -5.199570      5.146889
  C      -2.181764     -6.402234      4.631390
  C      -3.127909     -7.112408      3.677491
  H      -1.923857     -7.101283      5.441798
  H      -1.226022     -6.165892      4.128304
  H      -3.970086     -7.528205      4.247456
  H      -2.633030     -7.936246      3.129103
  H      -7.048596     -6.372857      2.667994
  H      -6.073338     -7.097100      3.951825
  H      -5.163360     -5.937108      1.266560
  H      -4.937254     -7.614209      1.844188
  H      -2.079695     -4.071477      0.575451
  H      -3.775109     -4.504202      0.307462
  H      -1.706290     -5.765027      2.158233
  H      -2.672288     -6.569238      0.891049
  C      -3.433354     -1.727630      0.351497
  C      -3.257082     -2.068498      1.833036
  C      -1.923896     -1.498631      2.408715
  C      -0.695515     -2.267562      2.025204
  C      -0.317360     -3.393171      2.768653
  C       0.771187     -4.174644      2.383757
  C       1.539027     -3.844741      1.262146
  C       2.751469     -4.667188      0.884751
  C       4.056141     -3.967338      1.203029
  C       4.929340     -3.565513      0.186893
  C       6.124430     -2.907073      0.487768
  C       6.462929     -2.643562      1.814837
  C       5.598393     -3.041514      2.838631
  C       4.405910     -3.694537      2.533431
  C       1.184257     -2.700391      0.535024
  C       0.081784     -1.932517      0.905676
  C      -7.892764     -5.217248      5.227384
  C      -7.095626     -4.330779      4.268410
  C      -7.972595     -3.811126      3.096320
  C      -8.973775     -2.787085      3.554391
  C     -10.312832     -3.125097      3.797382
  C     -11.217517     -2.185515      4.285896
  C     -10.815791     -0.868569      4.544856
  C     -11.798715      0.147595      5.086149
  C     -12.387747     -0.248534      6.422578
  C     -13.754001     -0.515296      6.561764
  C     -14.288674     -0.897062      7.794981
  C     -13.459235     -1.015746      8.909875
  C     -12.092507     -0.750768      8.782971
  C     -11.563689     -0.373464      7.550327
  C      -9.481262     -0.526618      4.299198
  C      -8.574509     -1.469136      3.813593
  C      -3.311520     -6.100269      7.432531
  C      -2.728308     -4.958202      6.592197
  C      -1.308589     -4.522140      7.057273
  C      -0.189915     -5.523603      6.949582
  C      -0.068647     -6.602058      7.840212
  C       0.959919     -7.532112      7.710925
  C       1.910183     -7.422187      6.686917
  C       3.038987     -8.423287      6.566951
  C       4.025821     -8.338520      7.711798
  C       4.165897     -9.387962      8.626177
  C       5.066618     -9.296478      9.690278
  C       5.843465     -8.149651      9.851938
  C       5.713112     -7.095406      8.943205
  C       4.810930     -7.189940      7.885575
  C       1.806435     -6.337067      5.810607
  C       0.778873     -5.403319      5.945371
  H      -4.369470     -2.148304     -0.041377
  H      -2.603819     -2.092642     -0.269288
  H      -3.478196     -0.635535      0.233206
  H      -4.051614     -1.547086      2.385999
  H      -1.834887     -0.447240      2.090480
  H      -2.033522     -1.509304      3.503516
  H      -0.900675     -3.665938      3.651225
  H       1.040940     -5.055646      2.971198
  H       2.725234     -4.909256     -0.188768
  H       2.710774     -5.623434      1.429711
  H       4.669449     -3.773591     -0.853460
  H       6.792432     -2.600564     -0.318780
  H       7.395461     -2.130132      2.052744
  H       5.855189     -2.839568      3.879809
  H       3.727776     -3.990498      3.337336
  H       1.783647     -2.404788     -0.329278
  H      -0.180075     -1.048368      0.319599
  H      -7.252201     -5.566096      6.049592
  H      -8.729745     -4.650803      5.659243
  H      -8.313801     -6.096527      4.718093
  H      -6.752853     -3.446143      4.823155
  H      -7.292905     -3.369878      2.351434
  H      -8.497925     -4.651440      2.615773
  H     -10.647816     -4.146343      3.601523
  H     -12.251957     -2.479255      4.478149
  H     -11.286073      1.117516      5.182258
  H     -12.618891      0.294616      4.365618
  H     -14.407327     -0.421050      5.691387
  H     -15.356884     -1.101849      7.882806
  H     -13.873439     -1.313385      9.874119
  H     -11.436204     -0.840415      9.650149
  H     -10.493076     -0.179838      7.453857
  H      -9.148071      0.495633      4.493531
  H      -7.534726     -1.181874      3.638644
  H      -4.340508     -6.307560      7.106850
  H      -2.730471     -7.028532      7.348393
  H      -3.334422     -5.825442      8.497686
  H      -3.353991     -4.073049      6.773861
  H      -1.043414     -3.624798      6.478246
  H      -1.411884     -4.205013      8.109299
  H      -0.787737     -6.710064      8.654368
  H       1.036426     -8.354203      8.426535
  H       3.566347     -8.249736      5.615784
  H       2.630316     -9.444665      6.522916
  H       3.561933    -10.289480      8.500559
  H       5.160925    -10.125669     10.393287
  H       6.548207     -8.075772     10.681236
  H       6.318126     -6.195017      9.061345
  H       4.706226     -6.358882      7.184535
  H       2.546829     -6.217319      5.014977
  H       0.724582     -4.559078      5.256787
  N      -4.255117     -2.677759      4.844318
  H      -4.352871     -1.821379      5.388045
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.420373507273
  N      -3.377452     -3.506188      2.165999
  C      -2.967679     -4.437294      1.122523
  C      -2.691211     -5.802980      1.717677
  N      -3.693308     -6.122058      2.757640
  C      -4.995722     -6.531677      2.188231
  C      -6.089474     -6.257574      3.205939
  N      -5.870582     -4.936663      3.797505
  Mo     -4.055861     -4.172191      3.936637
  N      -2.864211     -5.211698      5.187724
  C      -2.214644     -6.412395      4.675156
  C      -3.161408     -7.115932      3.717632
  H      -1.959510     -7.110615      5.487318
  H      -1.255967     -6.180236      4.175524
  H      -4.010897     -7.522080      4.282973
  H      -2.673647     -7.947401      3.173529
  H      -7.066723     -6.313635      2.695155
  H      -6.104400     -7.046036      3.983423
  H      -5.165227     -5.916593      1.293634
  H      -4.971374     -7.593336      1.879477
  H      -2.047538     -4.099152      0.615560
  H      -3.746107     -4.511426      0.335454
  H      -1.711730     -5.791711      2.210583
  H      -2.675762     -6.588187      0.938589
  C      -3.375941     -1.743397      0.365589
  C      -3.208149     -2.077683      1.849189
  C      -1.867720     -1.529006      2.427365
  C      -0.651383     -2.319841      2.052035
  C      -0.300506     -3.450719      2.801233
  C       0.776932     -4.252905      2.429489
  C       1.558572     -3.941280      1.311985
  C       2.761407     -4.782996      0.948836
  C       4.072581     -4.118144      1.311333
  C       4.980620     -3.721228      0.324305
  C       6.183140     -3.097600      0.665842
  C       6.494132     -2.863920      2.005012
  C       5.594235     -3.256004      2.999930
  C       4.394604     -3.874580      2.654216
  C       1.228257     -2.794843      0.576374
  C       0.138020     -2.004629      0.935866
  C      -7.887829     -5.126875      5.258209
  C      -7.082221     -4.262760      4.286554
  C      -7.952096     -3.741032      3.112513
  C      -8.972215     -2.734784      3.568852
  C     -10.312851     -3.088651      3.776794
  C     -11.236663     -2.165493      4.260262
  C     -10.853307     -0.849302      4.548611
  C     -11.856577      0.148752      5.084046
  C     -12.465404     -0.270257      6.404055
  C     -13.832228     -0.546324      6.516466
  C     -14.385366     -0.947687      7.734935
  C     -13.574181     -1.077454      8.861813
  C     -12.207056     -0.804398      8.761503
  C     -11.659699     -0.407235      7.543407
  C      -9.516922     -0.491838      4.338344
  C      -8.591120     -1.418081      3.858238
  C      -3.364159     -6.142604      7.458778
  C      -2.788507     -4.983910      6.637223
  C      -1.380506     -4.522645      7.116133
  C      -0.232089     -5.481604      6.950389
  C      -0.061038     -6.591381      7.793394
  C       0.990424     -7.484759      7.605298
  C       1.917004     -7.303748      6.569988
  C       3.071465     -8.264264      6.387749
  C       4.082961     -8.190673      7.511052
  C       4.278791     -9.270018      8.379193
  C       5.202179     -9.191375      9.424376
  C       5.945569     -8.026937      9.613925
  C       5.758644     -6.942339      8.752338
  C       4.834412     -7.024549      7.712943
  C       1.765739     -6.185693      5.743755
  C       0.714242     -5.289482      5.935683
  H      -4.321743     -2.143247     -0.025493
  H      -2.555393     -2.131349     -0.252860
  H      -3.394171     -0.651655      0.238875
  H      -3.996536     -1.541357      2.396340
  H      -1.759138     -0.478857      2.110772
  H      -1.982045     -1.535581      3.521759
  H      -0.895938     -3.711347      3.678931
  H       1.024548     -5.134887      3.025569
  H       2.756896     -5.007456     -0.128741
  H       2.688632     -5.748515      1.474140
  H       4.741792     -3.906299     -0.725269
  H       6.878427     -2.794691     -0.118569
  H       7.432563     -2.377898      2.274735
  H       5.829313     -3.077305      4.050329
  H       3.689145     -4.165617      3.435834
  H       1.838166     -2.514062     -0.285418
  H      -0.103606     -1.118785      0.343896
  H      -7.250898     -5.471441      6.084793
  H      -8.719075     -4.547443      5.683287
  H      -8.319606     -6.007809      4.761550
  H      -6.721960     -3.378924      4.831104
  H      -7.270651     -3.283784      2.378940
  H      -8.460210     -4.582200      2.615361
  H     -10.633827     -4.109409      3.556753
  H     -12.272003     -2.472080      4.425064
  H     -11.357040      1.123415      5.200609
  H     -12.664885      0.298523      4.350740
  H     -14.470883     -0.443398      5.636393
  H     -15.453663     -1.159277      7.801720
  H     -14.002792     -1.390331      9.814746
  H     -11.565025     -0.902341      9.638273
  H     -10.588771     -0.206936      7.467668
  H      -9.198041      0.530495      4.554474
  H      -7.550919     -1.117396      3.710573
  H      -4.391397     -6.354124      7.130100
  H      -2.777119     -7.065634      7.363554
  H      -3.390350     -5.884637      8.527917
  H      -3.433343     -4.113086      6.818270
  H      -1.150489     -3.593396      6.573833
  H      -1.480181     -4.250502      8.180999
  H      -0.758101     -6.753461      8.617040
  H       1.104608     -8.333040      8.284284
  H       3.569465     -8.043088      5.430507
  H       2.693666     -9.295891      6.315323
  H       3.700607    -10.184793      8.231172
  H       5.340140    -10.044131     10.090893
  H       6.667864     -7.962657     10.428663
  H       6.337259     -6.027994      8.892494
  H       4.685407     -6.170260      7.049117
  H       2.485575     -6.011714      4.939490
  H       0.620668     -4.422898      5.279036
  N      -4.176695     -2.633955      4.868464
  H      -4.227787     -1.774198      5.411834
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.420923652605
  N      -3.361199     -3.522945      2.137606
  C      -2.971391     -4.453444      1.086787
  C      -2.708325     -5.825726      1.675186
  N      -3.708034     -6.140901      2.719087
  C      -5.022219     -6.523404      2.158118
  C      -6.106126     -6.235146      3.185281
  N      -5.860303     -4.919989      3.777153
  Mo     -4.037072     -4.175780      3.916654
  N      -2.872571     -5.260451      5.158941
  C      -2.227660     -6.457410      4.634504
  C      -3.182715     -7.146383      3.671145
  H      -1.970414     -7.164310      5.438692
  H      -1.270275     -6.224310      4.132184
  H      -4.033916     -7.547663      4.237499
  H      -2.704711     -7.980166      3.122108
  H      -7.088617     -6.274880      2.683279
  H      -6.125735     -7.025324      3.961272
  H      -5.189795     -5.900586      1.268457
  H      -5.021249     -7.583455      1.842471
  H      -2.051270     -4.125021      0.573413
  H      -3.756339     -4.516196      0.304534
  H      -1.725260     -5.824284      2.161305
  H      -2.703636     -6.607164      0.892178
  C      -3.381901     -1.763789      0.335093
  C      -3.201076     -2.093150      1.818535
  C      -1.858823     -1.531578      2.386318
  C      -0.638388     -2.316048      2.007043
  C      -0.269411     -3.436242      2.765300
  C       0.807872     -4.237044      2.388145
  C       1.573474     -3.932095      1.257177
  C       2.774740     -4.772073      0.884146
  C       4.086713     -4.118340      1.266399
  C       5.001906     -3.707178      0.291100
  C       6.205983     -3.095423      0.650140
  C       6.511433     -2.887865      1.995382
  C       5.604320     -3.294024      2.978683
  C       4.403170     -3.900869      2.615556
  C       1.228240     -2.793808      0.514986
  C       0.137636     -2.005265      0.879993
  C      -7.857749     -5.070526      5.274179
  C      -7.053008     -4.224298      4.285851
  C      -7.930694     -3.691226      3.122636
  C      -8.955536     -2.695656      3.592714
  C     -10.297375     -3.054015      3.787627
  C     -11.225156     -2.138103      4.279104
  C     -10.844775     -0.825213      4.588391
  C     -11.852537      0.163861      5.132707
  C     -12.461410     -0.273601      6.447182
  C     -13.829047     -0.549502      6.556497
  C     -14.382172     -0.967331      7.769991
  C     -13.570140     -1.114355      8.894757
  C     -12.202186     -0.842061      8.797355
  C     -11.654801     -0.428128      7.584209
  C      -9.507147     -0.463581      4.391080
  C      -8.577574     -1.382571      3.903127
  C      -3.404784     -6.239862      7.400487
  C      -2.828359     -5.058208      6.613215
  C      -1.437705     -4.583460      7.131736
  C      -0.270067     -5.519928      6.971248
  C      -0.097490     -6.641454      7.799391
  C       0.973680     -7.513792      7.619045
  C       1.920568     -7.297311      6.608261
  C       3.097413     -8.232571      6.437149
  C       4.089198     -8.143129      7.577473
  C       4.297821     -9.224609      8.440949
  C       5.202486     -9.131466      9.501887
  C       5.913796     -7.950029      9.712365
  C       5.713552     -6.863213      8.855955
  C       4.808197     -6.960010      7.800573
  C       1.767816     -6.166681      5.799020
  C       0.695260     -5.292885      5.981724
  H      -4.333276     -2.161602     -0.045612
  H      -2.568562     -2.157841     -0.289622
  H      -3.397312     -0.672386      0.205006
  H      -3.989857     -1.559355      2.367082
  H      -1.759435     -0.481939      2.065359
  H      -1.965803     -1.535123      3.481544
  H      -0.855238     -3.692703      3.650541
  H       1.064135     -5.113555      2.988767
  H       2.775000     -4.974761     -0.197755
  H       2.696562     -5.747692      1.390075
  H       4.767333     -3.871547     -0.763131
  H       6.906740     -2.781213     -0.125279
  H       7.451080     -2.411477      2.278759
  H       5.835039     -3.136034      4.033631
  H       3.692820     -4.203609      3.388558
  H       1.824129     -2.520349     -0.359179
  H      -0.117461     -1.127947      0.280747
  H      -7.213757     -5.419215      6.093922
  H      -8.674899     -4.476955      5.706964
  H      -8.308897     -5.948564      4.788662
  H      -6.669789     -3.344917      4.821968
  H      -7.253384     -3.219636      2.393976
  H      -8.433395     -4.529223      2.614350
  H     -10.616432     -4.071918      3.550852
  H     -12.261469     -2.447781      4.433195
  H     -11.356811      1.139074      5.261728
  H     -12.660233      0.318809      4.399626
  H     -14.468200     -0.433477      5.678099
  H     -15.450987     -1.178353      7.834524
  H     -13.998750     -1.439987      9.843699
  H     -11.559609     -0.953481      9.672431
  H     -10.583462     -0.227809      7.510605
  H      -9.190367      0.556492      4.621749
  H      -7.537501     -1.077338      3.762453
  H      -4.427598     -6.450057      7.056588
  H      -2.811086     -7.157679      7.288690
  H      -3.442999     -6.006908      8.475148
  H      -3.490224     -4.201263      6.798110
  H      -1.213393     -3.639628      6.612270
  H      -1.561985     -4.335363      8.199647
  H      -0.808777     -6.829107      8.605788
  H       1.087544     -8.372635      8.284999
  H       3.605677     -7.995350      5.489072
  H       2.742309     -9.271540      6.353615
  H       3.744550    -10.152261      8.276860
  H       5.350908     -9.985927     10.164394
  H       6.621331     -7.874273     10.539329
  H       6.266917     -5.935688      9.012539
  H       4.648691     -6.104245      7.140619
  H       2.503855     -5.963925      5.016370
  H       0.602445     -4.415473      5.338661
  N      -4.088500     -2.640933      4.849411
  H      -4.096525     -1.783627      5.399029
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.421314360541
  N      -3.333974     -3.478033      2.114016
  C      -2.946705     -4.401662      1.055675
  C      -2.686908     -5.779571      1.636886
  N      -3.689253     -6.105212      2.675396
  C      -5.007068     -6.470437      2.109969
  C      -6.091358     -6.183053      3.139423
  N      -5.837112     -4.872415      3.737323
  Mo     -4.011412     -4.136978      3.890418
  N      -2.883060     -5.253665      5.136393
  C      -2.222751     -6.437892      4.602103
  C      -3.169007     -7.120907      3.621161
  H      -1.958446     -7.153063      5.396308
  H      -1.267453     -6.187855      4.103041
  H      -4.022729     -7.527731      4.180525
  H      -2.685426     -7.949952      3.070108
  H      -7.074298     -6.217602      2.637940
  H      -6.110810     -6.977881      3.911220
  H      -5.172583     -5.836165      1.227783
  H      -5.018399     -7.526975      1.782675
  H      -2.023484     -4.075140      0.546373
  H      -3.729195     -4.457797      0.270117
  H      -1.704610     -5.774865      2.126006
  H      -2.675253     -6.554881      0.847877
  C      -3.343890     -1.698307      0.330199
  C      -3.164156     -2.046193      1.810557
  C      -1.811948     -1.506914      2.378891
  C      -0.609566     -2.319006      1.994069
  C      -0.268853     -3.456449      2.742712
  C       0.788150     -4.282259      2.357830
  C       1.560831     -3.986430      1.228244
  C       2.740842     -4.852612      0.844065
  C       4.066347     -4.259265      1.279789
  C       5.014124     -3.838593      0.339088
  C       6.231074     -3.282650      0.745544
  C       6.516992     -3.141282      2.104404
  C       5.577437     -3.557606      3.053453
  C       4.363684     -4.108830      2.643103
  C       1.242821     -2.834178      0.494731
  C       0.172807     -2.019517      0.867663
  C      -7.815166     -5.019022      5.261291
  C      -7.019300     -4.172591      4.265296
  C      -7.909635     -3.630179      3.114921
  C      -8.950578     -2.659819      3.603338
  C     -10.289068     -3.039140      3.786110
  C     -11.230258     -2.143943      4.292856
  C     -10.867275     -0.832134      4.630028
  C     -11.889746      0.131942      5.193834
  C     -12.484572     -0.339597      6.504122
  C     -13.849083     -0.632534      6.617849
  C     -14.388628     -1.081659      7.827275
  C     -13.565900     -1.243572      8.943161
  C     -12.200953     -0.954433      8.841159
  C     -11.667066     -0.509019      7.632141
  C      -9.533357     -0.449337      4.443495
  C      -8.590520     -1.347595      3.940220
  C      -3.440368     -6.257287      7.362510
  C      -2.869427     -5.061232      6.591661
  C      -1.493715     -4.570458      7.134209
  C      -0.316066     -5.494374      6.976235
  C      -0.132800     -6.610699      7.810539
  C       0.945853     -7.475772      7.632861
  C       1.888693     -7.257455      6.617124
  C       3.074358     -8.183469      6.450412
  C       4.080123     -8.051929      7.575873
  C       4.317650     -9.110025      8.461949
  C       5.235142     -8.977495      9.508725
  C       5.930570     -7.779649      9.681954
  C       5.701485     -6.716165      8.802670
  C       4.783353     -6.852118      7.761630
  C       1.722676     -6.133941      5.799474
  C       0.642646     -5.267221      5.979958
  H      -4.306340     -2.071424     -0.049660
  H      -2.542185     -2.106058     -0.301816
  H      -3.335538     -0.605204      0.212005
  H      -3.946087     -1.507524      2.363901
  H      -1.693034     -0.458465      2.060711
  H      -1.917478     -1.515684      3.474317
  H      -0.864115     -3.706276      3.623823
  H       1.019010     -5.172543      2.949036
  H       2.757149     -5.006165     -0.245840
  H       2.620588     -5.845956      1.305731
  H       4.794971     -3.950642     -0.725862
  H       6.957185     -2.960000     -0.003448
  H       7.466589     -2.708788      2.424756
  H       5.792601     -3.451370      4.118725
  H       3.629209     -4.420431      3.390288
  H       1.842524     -2.571808     -0.380955
  H      -0.061403     -1.132172      0.273788
  H      -7.160448     -5.373187      6.070968
  H      -8.624465     -4.423378      5.706268
  H      -8.275358     -5.894683      4.777765
  H      -6.626876     -3.296610      4.800813
  H      -7.239923     -3.131728      2.396477
  H      -8.396190     -4.467800      2.589879
  H     -10.594916     -4.056830      3.529272
  H     -12.263709     -2.469329      4.437491
  H     -11.409836      1.113118      5.338588
  H     -12.703224      0.283598      4.466161
  H     -14.496713     -0.505527      5.746497
  H     -15.455172     -1.305545      7.895642
  H     -13.983999     -1.593580      9.888768
  H     -11.550122     -1.077601      9.709248
  H     -10.598061     -0.294988      7.554615
  H      -9.229495      0.570486      4.694354
  H      -7.554466     -1.025027      3.805104
  H      -4.459521     -6.472563      7.009248
  H      -2.838088     -7.169613      7.243758
  H      -3.487265     -6.034317      8.439266
  H      -3.547662     -4.216515      6.774936
  H      -1.276307     -3.620931      6.621365
  H      -1.632144     -4.334845      8.203163
  H      -0.841459     -6.799051      8.620157
  H       1.068031     -8.331207      8.302510
  H       3.567587     -7.963252      5.490108
  H       2.729588     -9.228189      6.399397
  H       3.776923    -10.050435      8.327507
  H       5.406250     -9.813959     10.189413
  H       6.648111     -7.673165     10.497591
  H       6.241927     -5.775976      8.930246
  H       4.601682     -6.014409      7.083471
  H       2.454483     -5.930123      5.012536
  H       0.539628     -4.394757      5.330738
  N      -4.023437     -2.605865      4.829943
  H      -4.005244     -1.753900      5.388445
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.421499159411
  N      -3.302646     -3.490792      2.129265
  C      -2.917853     -4.415299      1.069520
  C      -2.672453     -5.797582      1.648904
  N      -3.686746     -6.121865      2.675434
  C      -5.004748     -6.464693      2.095820
  C      -6.094082     -6.170862      3.118454
  N      -5.830961     -4.863964      3.720810
  Mo     -3.996950     -4.153781      3.896173
  N      -2.923305     -5.299368      5.158513
  C      -2.252684     -6.476790      4.622044
  C      -3.186162     -7.149074      3.619363
  H      -1.995076     -7.200756      5.410181
  H      -1.293662     -6.217930      4.134711
  H      -4.049767     -7.554933      4.164636
  H      -2.697141     -7.976253      3.070810
  H      -7.073050     -6.197796      2.608755
  H      -6.123119     -6.967938      3.887913
  H      -5.156401     -5.819285      1.219204
  H      -5.030535     -7.518009      1.759333
  H      -1.987360     -4.098776      0.567326
  H      -3.694989     -4.462915      0.278455
  H      -1.695164     -5.795733      2.148602
  H      -2.654198     -6.569347      0.856488
  C      -3.319446     -1.710040      0.347552
  C      -3.131184     -2.059078      1.827544
  C      -1.775005     -1.513373      2.384771
  C      -0.572128     -2.319810      1.986502
  C      -0.206659     -3.447557      2.739017
  C       0.852144     -4.266598      2.343091
  C       1.600569     -3.973953      1.195903
  C       2.780050     -4.833707      0.794126
  C       4.107254     -4.250680      1.242094
  C       5.052773     -3.809172      0.308115
  C       6.271324     -3.262162      0.723203
  C       6.561462     -3.150857      2.084334
  C       5.624342     -3.588286      3.026712
  C       4.409038     -4.130461      2.607637
  C       1.258038     -2.831549      0.458007
  C       0.188025     -2.022098      0.844284
  C      -7.806346     -4.999873      5.247048
  C      -7.004549     -4.155545      4.253457
  C      -7.892154     -3.599342      3.106517
  C      -8.936202     -2.634911      3.600082
  C     -10.276362     -3.014609      3.771665
  C     -11.218795     -2.123410      4.284347
  C     -10.855407     -0.816074      4.639486
  C     -11.879555      0.141190      5.213479
  C     -12.467895     -0.343774      6.522672
  C     -13.833022     -0.632835      6.641979
  C     -14.366419     -1.094134      7.850076
  C     -13.536759     -1.272298      8.958740
  C     -12.171101     -0.986755      8.851078
  C     -11.643367     -0.529169      7.643474
  C      -9.520120     -0.432454      4.463188
  C      -8.576207     -1.326575      3.953320
  C      -3.513668     -6.328734      7.363957
  C      -2.944728     -5.117742      6.613598
  C      -1.585185     -4.614870      7.183967
  C      -0.398101     -5.525663      7.023718
  C      -0.199511     -6.637340      7.861298
  C       0.884537     -7.495066      7.678115
  C       1.815190     -7.275441      6.650694
  C       3.007303     -8.192991      6.478499
  C       4.039498     -8.015679      7.574511
  C       4.313502     -9.044145      8.485056
  C       5.255550     -8.868757      9.503893
  C       5.939472     -7.657388      9.623761
  C       5.674337     -6.623453      8.719181
  C       4.731680     -6.801986      7.706420
  C       1.631420     -6.158574      5.827335
  C       0.548033     -5.297129      6.015883
  H      -4.288133     -2.076349     -0.023906
  H      -2.526277     -2.125811     -0.290306
  H      -3.303649     -0.616757      0.230280
  H      -3.910639     -1.518877      2.382725
  H      -1.664711     -0.465376      2.062731
  H      -1.869110     -1.523872      3.481160
  H      -0.784551     -3.693156      3.632807
  H       1.100738     -5.150946      2.936775
  H       2.796202     -4.959235     -0.299240
  H       2.658509     -5.837193      1.233243
  H       4.830841     -3.897190     -0.758764
  H       6.995463     -2.923034     -0.020733
  H       7.512260     -2.725565      2.411427
  H       5.842469     -3.505618      4.093765
  H       3.677192     -4.458355      3.350281
  H       1.837960     -2.573514     -0.432512
  H      -0.065123     -1.142266      0.246571
  H      -7.151111     -5.366242      6.051288
  H      -8.607677     -4.397967      5.698154
  H      -8.276366     -5.868348      4.759067
  H      -6.605094     -3.284824      4.792625
  H      -7.218220     -3.090452      2.399036
  H      -8.372586     -4.432569      2.568879
  H     -10.582636     -4.029304      3.502903
  H     -12.253787     -2.448405      4.420463
  H     -11.401996      1.122410      5.365652
  H     -12.696019      0.293676      4.489379
  H     -14.486361     -0.493485      5.776495
  H     -15.433558     -1.314830      7.923138
  H     -13.950111     -1.631957      9.903085
  H     -11.514845     -1.122934      9.713423
  H     -10.573873     -0.318120      7.561208
  H      -9.215244      0.583740      4.728077
  H      -7.539239     -1.003618      3.825124
  H      -4.525374     -6.550595      6.992961
  H      -2.900083     -7.233349      7.243147
  H      -3.578306     -6.115924      8.441937
  H      -3.637958     -4.284418      6.793679
  H      -1.373585     -3.657934      6.682214
  H      -1.739617     -4.396932      8.254426
  H      -0.900983     -6.827430      8.677196
  H       1.019488     -8.347326      8.349749
  H       3.474284     -7.994151      5.500540
  H       2.672706     -9.242110      6.468467
  H       3.782184     -9.995195      8.392694
  H       5.455137     -9.682394     10.204559
  H       6.676085     -7.517634     10.417382
  H       6.205282     -5.672897      8.805103
  H       4.522247     -5.987070      7.008359
  H       2.351985     -5.955239      5.029877
  H       0.430988     -4.428201      5.363965
  N      -3.987808     -2.624003      4.839972
  H      -3.955782     -1.776143      5.404530
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.421712146686
  N      -3.304320     -3.467282      2.094397
  C      -2.925061     -4.386152      1.027209
  C      -2.674817     -5.770879      1.596745
  N      -3.686072     -6.103619      2.622266
  C      -5.005915     -6.438671      2.042722
  C      -6.090259     -6.153827      3.071792
  N      -5.826819     -4.849996      3.680437
  Mo     -3.989353     -4.146989      3.857096
  N      -2.936312     -5.309597      5.115734
  C      -2.256244     -6.474701      4.565333
  C      -3.184086     -7.140062      3.553720
  H      -1.994038     -7.207619      5.343516
  H      -1.300136     -6.201265      4.081518
  H      -4.047181     -7.555522      4.092547
  H      -2.689363     -7.957980      2.996717
  H      -7.070697     -6.181032      2.564720
  H      -6.113389     -6.955717      3.836426
  H      -5.158746     -5.782465      1.174538
  H      -5.035445     -7.488294      1.695375
  H      -1.996189     -4.068410      0.522830
  H      -3.705778     -4.428505      0.239962
  H      -1.697110     -5.768532      2.095892
  H      -2.654678     -6.536887      0.798642
  C      -3.318003     -1.679214      0.322118
  C      -3.125695     -2.035687      1.800324
  C      -1.765487     -1.500047      2.356374
  C      -0.570265     -2.318863      1.963085
  C      -0.229189     -3.454539      2.713642
  C       0.819332     -4.288584      2.324702
  C       1.583108     -4.003038      1.185922
  C       2.753147     -4.879358      0.792677
  C       4.081483     -4.342349      1.292454
  C       5.059386     -3.893850      0.396051
  C       6.279221     -3.388515      0.857248
  C       6.538390     -3.326901      2.227660
  C       5.568948     -3.772118      3.132734
  C       4.352613     -4.272478      2.667661
  C       1.264774     -2.852989      0.449012
  C       0.203170     -2.028995      0.828031
  C      -7.789574     -5.005030      5.218097
  C      -6.997228     -4.149122      4.226514
  C      -7.894452     -3.585303      3.090622
  C      -8.936739     -2.627106      3.598830
  C     -10.274045     -3.011484      3.780840
  C     -11.213348     -2.126485      4.309226
  C     -10.849621     -0.821198      4.670945
  C     -11.870254      0.127972      5.264497
  C     -12.434171     -0.364407      6.581871
  C     -13.796773     -0.653576      6.724874
  C     -14.307885     -1.121063      7.940131
  C     -13.458041     -1.305293      9.032193
  C     -12.094617     -1.019391      8.900810
  C     -11.589190     -0.555820      7.686173
  C      -9.517381     -0.432544      4.484174
  C      -8.576560     -1.320379      3.957943
  C      -3.529981     -6.390916      7.293834
  C      -2.979081     -5.153860      6.572639
  C      -1.639748     -4.630239      7.173578
  C      -0.432399     -5.515070      7.017183
  C      -0.226080     -6.635408      7.840789
  C       0.874550     -7.471869      7.659849
  C       1.815905     -7.220026      6.649989
  C       3.026122     -8.114382      6.481844
  C       4.051582     -7.916604      7.581059
  C       4.337804     -8.937230      8.496161
  C       5.272859     -8.743421      9.517955
  C       5.937555     -7.521387      9.635886
  C       5.660445     -6.495150      8.726260
  C       4.724609     -6.692020      7.710765
  C       1.626056     -6.092623      5.842762
  C       0.525827     -5.252690      6.029061
  H      -4.291691     -2.036188     -0.045207
  H      -2.532291     -2.100059     -0.321324
  H      -3.293437     -0.585587      0.209510
  H      -3.899608     -1.493331      2.361046
  H      -1.645942     -0.454272      2.030976
  H      -1.860844     -1.508750      3.452606
  H      -0.821270     -3.694339      3.599707
  H       1.047793     -5.179634      2.916704
  H       2.796597     -4.971970     -0.303059
  H       2.595206     -5.891651      1.198593
  H       4.862190     -3.942934     -0.678100
  H       7.028765     -3.043102      0.142041
  H       7.490091     -2.934295      2.590731
  H       5.762525     -3.728497      4.206765
  H       3.596085     -4.606523      3.382094
  H       1.856905     -2.601000     -0.435131
  H      -0.031154     -1.143314      0.231344
  H      -7.125899     -5.381077      6.010831
  H      -8.586249     -4.408138      5.683867
  H      -8.263821     -5.867851      4.724608
  H      -6.596922     -3.281579      4.770118
  H      -7.225767     -3.069093      2.383469
  H      -8.375508     -4.415992      2.549788
  H     -10.580487     -4.025000      3.508219
  H     -12.246230     -2.454639      4.453217
  H     -11.396023      1.111371      5.412324
  H     -12.699468      0.276446      4.554414
  H     -14.466149     -0.509517      5.872600
  H     -15.373484     -1.341879      8.031828
  H     -13.853976     -1.670020      9.981958
  H     -11.422568     -1.160490      9.750015
  H     -10.521307     -0.345150      7.585090
  H      -9.212033      0.581919      4.754761
  H      -7.541485     -0.994503      3.822494
  H      -4.529888     -6.630286      6.902395
  H      -2.892772     -7.277874      7.167703
  H      -3.616817     -6.197071      8.373718
  H      -3.694385     -4.340963      6.759421
  H      -1.440840     -3.660612      6.691418
  H      -1.817168     -4.436449      8.245067
  H      -0.937695     -6.850956      8.641351
  H       1.014502     -8.332834      8.319216
  H       3.492642     -7.907199      5.505496
  H       2.710910     -9.169297      6.472917
  H       3.821718     -9.896685      8.405468
  H       5.482329     -9.551202     10.222377
  H       6.668678     -7.367432     10.431837
  H       6.176264     -5.536252      8.810628
  H       4.505561     -5.882883      7.009060
  H       2.354800     -5.864179      5.059677
  H       0.405583     -4.372719      5.393450
  N      -3.979831     -2.623408      4.810180
  H      -3.946987     -1.780344      5.381709
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.421860367729
  N      -3.318519     -3.482154      2.084581
  C      -2.938909     -4.401209      1.018090
  C      -2.679684     -5.783593      1.587232
  N      -3.686709     -6.120192      2.614978
  C      -5.007228     -6.457107      2.039713
  C      -6.086164     -6.177412      3.074531
  N      -5.826288     -4.872297      3.680301
  Mo     -3.988102     -4.166363      3.851330
  N      -2.947761     -5.335751      5.109982
  C      -2.258367     -6.492182      4.555099
  C      -3.179702     -7.158855      3.540341
  H      -1.990508     -7.225959      5.330432
  H      -1.304825     -6.207360      4.073606
  H      -4.040514     -7.584559      4.074140
  H      -2.677749     -7.968660      2.977883
  H      -7.068876     -6.210014      2.571988
  H      -6.101909     -6.978576      3.839946
  H      -5.163247     -5.798295      1.174428
  H      -5.035214     -7.505903      1.689857
  H      -2.013838     -4.079420      0.509107
  H      -3.723445     -4.447205      0.235210
  H      -1.701388     -5.777627      2.084773
  H      -2.657526     -6.549541      0.788959
  C      -3.346475     -1.699054      0.307130
  C      -3.148533     -2.051231      1.785557
  C      -1.793669     -1.504291      2.340468
  C      -0.592039     -2.316810      1.957306
  C      -0.249965     -3.446634      2.714790
  C       0.807759     -4.273964      2.339717
  C       1.580247     -3.987018      1.207427
  C       2.762590     -4.854008      0.832222
  C       4.076442     -4.323550      1.374294
  C       5.072752     -3.853444      0.510422
  C       6.279737     -3.354861      1.009682
  C       6.507595     -3.321623      2.386223
  C       5.519520     -3.788233      3.259000
  C       4.316188     -4.281685      2.755881
  C       1.258897     -2.843782      0.462042
  C       0.187873     -2.026787      0.827475
  C      -7.784765     -5.030003      5.222714
  C      -6.998486     -4.175133      4.225352
  C      -7.900221     -3.621972      3.088283
  C      -8.936229     -2.655095      3.591441
  C     -10.271631     -3.035348      3.791859
  C     -11.205127     -2.141714      4.314344
  C     -10.837447     -0.831456      4.651449
  C     -11.852105      0.127846      5.237516
  C     -12.395655     -0.333842      6.574050
  C     -13.756536     -0.613037      6.745550
  C     -14.249803     -1.050273      7.978755
  C     -13.383500     -1.213795      9.060502
  C     -12.021503     -0.937897      8.900602
  C     -11.533952     -0.504679      7.668196
  C      -9.506938     -0.447096      4.447304
  C      -8.571763     -1.343654      3.927080
  C      -3.534800     -6.433018      7.282371
  C      -2.997169     -5.186919      6.567068
  C      -1.666100     -4.650802      7.175703
  C      -0.451683     -5.524233      7.012918
  C      -0.236117     -6.647947      7.828635
  C       0.866455     -7.478486      7.636668
  C       1.801241     -7.216068      6.624306
  C       3.012737     -8.105209      6.442777
  C       4.056021     -7.895876      7.522562
  C       4.351542     -8.905152      8.446243
  C       5.302081     -8.701875      9.451105
  C       5.972965     -7.481594      9.543167
  C       5.686580     -6.466414      8.624697
  C       4.735399     -6.672740      7.626045
  C       1.603879     -6.083531      5.826869
  C       0.501289     -5.250175      6.023295
  H      -4.317671     -2.064829     -0.056982
  H      -2.559300     -2.114324     -0.337404
  H      -3.331131     -0.605742      0.192205
  H      -3.925181     -1.513726      2.347477
  H      -1.680260     -0.460096      2.008266
  H      -1.892289     -1.505453      3.436376
  H      -0.848773     -3.686209      3.596199
  H       1.038280     -5.159673      2.938088
  H       2.835008     -4.928804     -0.263123
  H       2.596101     -5.872640      1.217791
  H       4.900592     -3.880564     -0.568457
  H       7.043976     -2.992609      0.319287
  H       7.449372     -2.934571      2.778955
  H       5.688449     -3.767594      4.337581
  H       3.545282     -4.632367      3.445924
  H       1.857338     -2.590740     -0.417124
  H      -0.047444     -1.145478      0.225256
  H      -7.116672     -5.404429      6.012044
  H      -8.579332     -4.433336      5.691894
  H      -8.260866     -5.893552      4.733586
  H      -6.601220     -3.302774      4.763110
  H      -7.234139     -3.117033      2.370973
  H      -8.386782     -4.457567      2.560498
  H     -10.581341     -4.052153      3.536987
  H     -12.236901     -2.466079      4.471904
  H     -11.379043      1.115775      5.354760
  H     -12.692139      0.257060      4.536822
  H     -14.438891     -0.484965      5.901479
  H     -15.314426     -1.263807      8.092520
  H     -13.765442     -1.555043     10.024248
  H     -11.336563     -1.062933      9.741573
  H     -10.467140     -0.302141      7.545166
  H      -9.198790      0.571110      4.698678
  H      -7.537721     -1.021420      3.777743
  H      -4.525748     -6.689105      6.879677
  H      -2.881384     -7.308616      7.165331
  H      -3.637619     -6.239970      8.360632
  H      -3.723918     -4.384198      6.754834
  H      -1.476648     -3.675571      6.701681
  H      -1.848971     -4.468233      8.248053
  H      -0.944006     -6.871876      8.629671
  H       1.013542     -8.343046      8.289237
  H       3.461626     -7.904170      5.457110
  H       2.702017     -9.161225      6.447674
  H       3.830494     -9.863235      8.375821
  H       5.518856     -9.501043     10.162631
  H       6.716172     -7.320377     10.325932
  H       6.207211     -5.508924      8.688766
  H       4.508983     -5.871818      6.917808
  H       2.326695     -5.848433      5.040880
  H       0.373872     -4.366739      5.394786
  N      -3.984327     -2.643371      4.803370
  H      -3.954675     -1.800883      5.375401
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.422020686049
  N      -3.330254     -3.491310      2.104378
  C      -2.944520     -4.394716      1.027379
  C      -2.679642     -5.782956      1.576938
  N      -3.686780     -6.139241      2.597369
  C      -5.006977     -6.467767      2.017259
  C      -6.083688     -6.205818      3.058362
  N      -5.828835     -4.907559      3.678383
  Mo     -3.988958     -4.204591      3.864391
  N      -2.982669     -5.409932      5.111486
  C      -2.273332     -6.543718      4.538335
  C      -3.177622     -7.196067      3.500689
  H      -2.002344     -7.289851      5.300783
  H      -1.320021     -6.234108      4.072302
  H      -4.038307     -7.646524      4.013185
  H      -2.660997     -7.984179      2.920967
  H      -7.067502     -6.237099      2.557715
  H      -6.094627     -7.015860      3.814471
  H      -5.162479     -5.794032      1.163813
  H      -5.033366     -7.510513      1.649679
  H      -2.020651     -4.060999      0.523448
  H      -3.728863     -4.432322      0.243944
  H      -1.703212     -5.781517      2.077840
  H      -2.651302     -6.536866      0.767289
  C      -3.367027     -1.684685      0.351483
  C      -3.162622     -2.057171      1.823530
  C      -1.807989     -1.516042      2.382458
  C      -0.604051     -2.316539      1.984242
  C      -0.260668     -3.459626      2.720311
  C       0.798908     -4.276870      2.332699
  C       1.573683     -3.966176      1.208077
  C       2.760292     -4.821944      0.821469
  C       4.061298     -4.340448      1.434426
  C       5.083775     -3.820729      0.632304
  C       6.280357     -3.370154      1.196500
  C       6.471883     -3.435591      2.577062
  C       5.457457     -3.951996      3.388522
  C       4.264651     -4.396732      2.820614
  C       1.249913     -2.810782      0.483573
  C       0.176084     -2.003859      0.861613
  C      -7.793176     -5.076341      5.212526
  C      -7.004830     -4.216459      4.221282
  C      -7.903129     -3.662177      3.082200
  C      -8.929912     -2.683876      3.580815
  C     -10.265553     -3.054314      3.794911
  C     -11.191222     -2.148686      4.309109
  C     -10.815514     -0.835438      4.623161
  C     -11.822315      0.138268      5.196892
  C     -12.343087     -0.281733      6.555690
  C     -13.703052     -0.539079      6.761474
  C     -14.177032     -0.934274      8.015657
  C     -13.292026     -1.076925      9.084500
  C     -11.930643     -0.823129      8.890283
  C     -11.462398     -0.432099      7.637051
  C      -9.484436     -0.461347      4.406890
  C      -8.556842     -1.370166      3.895953
  C      -3.566499     -6.570688      7.251495
  C      -3.055440     -5.295418      6.569580
  C      -1.746836     -4.735999      7.206351
  C      -0.508713     -5.571395      7.026271
  C      -0.260348     -6.703647      7.819950
  C       0.863034     -7.500471      7.609265
  C       1.786188     -7.194294      6.599523
  C       3.020423     -8.045573      6.396674
  C       4.083719     -7.792102      7.446637
  C       4.414279     -8.773506      8.387403
  C       5.381438     -8.530986      9.366704
  C       6.033871     -7.298840      9.415511
  C       5.712413     -6.311101      8.479603
  C       4.744815     -6.556570      7.506407
  C       1.556186     -6.052756      5.824987
  C       0.433246     -5.253218      6.039287
  H      -4.338129     -2.048437     -0.013764
  H      -2.581400     -2.087381     -0.302336
  H      -3.355651     -0.590166      0.251882
  H      -3.938261     -1.529922      2.397259
  H      -1.699437     -0.466475      2.066188
  H      -1.903225     -1.533128      3.478432
  H      -0.860972     -3.716210      3.595732
  H       1.029563     -5.172313      2.915285
  H       2.867449     -4.833274     -0.273252
  H       2.572329     -5.859301      1.140976
  H       4.940974     -3.771548     -0.449737
  H       7.065375     -2.968463      0.553359
  H       7.405880     -3.086858      3.020157
  H       5.597602     -4.009722      4.469647
  H       3.473668     -4.786868      3.464277
  H       1.848536     -2.540275     -0.389835
  H      -0.061404     -1.113216      0.274696
  H      -7.126374     -5.458305      5.998838
  H      -8.586347     -4.481776      5.686251
  H      -8.271521     -5.934676      4.717418
  H      -6.611655     -3.344795      4.762869
  H      -7.233988     -3.168078      2.360647
  H      -8.397484     -4.496500      2.560135
  H     -10.582022     -4.072424      3.555254
  H     -12.223772     -2.464800      4.476025
  H     -11.350463      1.130559      5.275087
  H     -12.674515      0.244405      4.507465
  H     -14.400072     -0.426986      5.927592
  H     -15.241338     -1.131403      8.155879
  H     -13.658832     -1.385316     10.064702
  H     -11.231032     -0.932075      9.720950
  H     -10.396092     -0.247069      7.487829
  H      -9.170388      0.559152      4.639670
  H      -7.522216     -1.055803      3.736215
  H      -4.538237     -6.853190      6.821299
  H      -2.880930     -7.421333      7.138489
  H      -3.701872     -6.398321      8.329322
  H      -3.807986     -4.518247      6.764908
  H      -1.582727     -3.742951      6.761437
  H      -1.944258     -4.589065      8.281278
  H      -0.959052     -6.959811      8.618874
  H       1.036511     -8.371954      8.245381
  H       3.437377     -7.842812      5.397658
  H       2.743472     -9.110428      6.421280
  H       3.907578     -9.740736      8.350847
  H       5.625850     -9.308953     10.092183
  H       6.790173     -7.107117     10.178161
  H       6.218703     -5.344656      8.509556
  H       4.491001     -5.776541      6.784653
  H       2.269345     -5.785550      5.041349
  H       0.280050     -4.362840      5.426896
  N      -3.987589     -2.695924      4.837537
  H      -3.959582     -1.862835      5.422934
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.422264532725
  N      -3.335870     -3.507337      2.144867
  C      -2.946281     -4.389754      1.052264
  C      -2.681784     -5.787797      1.574653
  N      -3.690621     -6.165550      2.585555
  C      -5.011924     -6.478516      1.998837
  C      -6.087333     -6.233437      3.045746
  N      -5.832528     -4.945902      3.686021
  Mo     -3.989177     -4.254049      3.894774
  N      -3.022046     -5.507962      5.121860
  C      -2.294013     -6.617312      4.526567
  C      -3.182023     -7.246378      3.461315
  H      -2.023163     -7.380020      5.272438
  H      -1.339333     -6.284261      4.079785
  H      -4.043884     -7.721997      3.948198
  H      -2.652920     -8.010630      2.861310
  H      -7.072126     -6.256685      2.546613
  H      -6.097721     -7.055483      3.789022
  H      -5.164731     -5.787408      1.159031
  H      -5.040023     -7.513526      1.610234
  H      -2.022768     -4.043899      0.555785
  H      -3.730081     -4.412472      0.267478
  H      -1.706872     -5.798219      2.078337
  H      -2.650649     -6.525236      0.749945
  C      -3.386150     -1.673007      0.423587
  C      -3.172090     -2.068348      1.887538
  C      -1.815771     -1.532882      2.446698
  C      -0.609763     -2.320551      2.030408
  C      -0.256351     -3.471126      2.750297
  C       0.806096     -4.276823      2.349211
  C       1.573281     -3.948823      1.223516
  C       2.760572     -4.794896      0.817034
  C       4.057265     -4.353575      1.468232
  C       5.087169     -3.790284      0.706224
  C       6.280849     -3.378933      1.304805
  C       6.462663     -3.528080      2.680071
  C       5.441116     -4.088690      3.451730
  C       4.251354     -4.493808      2.849346
  C       1.238057     -2.787469      0.514554
  C       0.162677     -1.990059      0.908279
  C      -7.810948     -5.115683      5.202636
  C      -7.010442     -4.253915      4.223233
  C      -7.896875     -3.689319      3.079791
  C      -8.913868     -2.698221      3.572699
  C     -10.253009     -3.054470      3.788363
  C     -11.171292     -2.135732      4.291893
  C     -10.784499     -0.822863      4.593144
  C     -11.783440      0.166166      5.152419
  C     -12.293346     -0.217512      6.525821
  C     -13.654779     -0.446827      6.753060
  C     -14.120430     -0.805442      8.020966
  C     -13.225472     -0.939149      9.082406
  C     -11.862521     -0.713822      8.866711
  C     -11.402631     -0.359302      7.599809
  C      -9.449489     -0.463566      4.376882
  C      -8.529288     -1.385554      3.877141
  C      -3.608300     -6.749285      7.215639
  C      -3.125233     -5.440051      6.580394
  C      -1.844799     -4.861695      7.256661
  C      -0.578111     -5.646750      7.053327
  C      -0.289525     -6.794842      7.809839
  C       0.862256     -7.543438      7.575519
  C       1.773554     -7.171444      6.577779
  C       3.039217     -7.966852      6.346930
  C       4.113083     -7.667767      7.373567
  C       4.486857     -8.626165      8.321613
  C       5.462190     -8.342769      9.281330
  C       6.079353     -7.092014      9.303130
  C       5.714430     -6.126902      8.359967
  C       4.739073     -6.413340      7.406014
  C       1.501955     -6.014793      5.840767
  C       0.351843     -5.263375      6.077945
  H      -4.357341     -2.035310      0.057633
  H      -2.602132     -2.060299     -0.241339
  H      -3.380424     -0.577160      0.341298
  H      -3.945632     -1.553271      2.475451
  H      -1.713496     -0.477903      2.146367
  H      -1.904090     -1.565506      3.542847
  H      -0.851488     -3.742155      3.624760
  H       1.042758     -5.177180      2.921155
  H       2.883449     -4.757291     -0.275271
  H       2.561456     -5.844550      1.085327
  H       4.952648     -3.676118     -0.371825
  H       7.071572     -2.942427      0.692302
  H       7.394883     -3.210903      3.149494
  H       5.573618     -4.213821      4.528116
  H       3.455724     -4.919907      3.462598
  H       1.828594     -2.504559     -0.360235
  H      -0.083497     -1.094722      0.332404
  H      -7.152422     -5.508445      5.990343
  H      -8.603260     -4.520009      5.676286
  H      -8.292370     -5.966485      4.697768
  H      -6.617835     -3.387089      4.772920
  H      -7.219130     -3.204641      2.360162
  H      -8.399847     -4.517339      2.556130
  H     -10.578532     -4.071338      3.556205
  H     -12.207122     -2.440641      4.458612
  H     -11.309591      1.159502      5.200794
  H     -12.642052      0.257992      4.469028
  H     -14.359428     -0.341539      5.924885
  H     -15.186060     -0.981130      8.177648
  H     -13.585675     -1.218919     10.073439
  H     -11.155071     -0.816189      9.691384
  H     -10.335225     -0.196798      7.434318
  H      -9.127090      0.556602      4.598904
  H      -7.491735     -1.082049      3.716161
  H      -4.557029     -7.055697      6.751962
  H      -2.889142     -7.571792      7.104084
  H      -3.779982     -6.607936      8.292658
  H      -3.905522     -4.692604      6.784888
  H      -1.711689     -3.846065      6.854805
  H      -2.058060     -4.764884      8.334078
  H      -0.978741     -7.100656      8.599375
  H       1.067191     -8.427948      8.183385
  H       3.424613     -7.745346      5.339356
  H       2.810126     -9.042802      6.375336
  H       4.007840     -9.607785      8.306178
  H       5.740783     -9.103359     10.012712
  H       6.842135     -6.868304     10.050269
  H       6.193165     -5.146237      8.368461
  H       4.451135     -5.650707      6.678674
  H       2.205635     -5.698061      5.068192
  H       0.167609     -4.361626      5.491349
  N      -3.978487     -2.766436      4.897408
  H      -3.946137     -1.946216      5.500364
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.422390376413
  N      -3.353628     -3.536808      2.191158
  C      -2.956148     -4.391429      1.079813
  C      -2.689626     -5.800788      1.567799
  N      -3.698740     -6.206585      2.567856
  C      -5.021696     -6.503779      1.975481
  C      -6.094843     -6.281917      3.030793
  N      -5.841360     -5.008457      3.697175
  Mo     -3.995256     -4.326095      3.929354
  N      -3.065754     -5.634727      5.125544
  C      -2.317330     -6.715308      4.504581
  C      -3.187258     -7.315180      3.408375
  H      -2.046573     -7.496669      5.230932
  H      -1.361244     -6.356581      4.080922
  H      -4.048513     -7.821825      3.863721
  H      -2.643595     -8.048511      2.783396
  H      -7.081710     -6.295819      2.535542
  H      -6.102850     -7.119264      3.757142
  H      -5.174192     -5.792824      1.152460
  H      -5.049209     -7.528932      1.561692
  H      -2.034292     -4.027352      0.593241
  H      -3.739142     -4.397545      0.293414
  H      -1.715807     -5.825700      2.072875
  H      -2.655814     -6.517376      0.724924
  C      -3.425583     -1.670860      0.508470
  C      -3.201205     -2.091516      1.962524
  C      -1.846354     -1.555909      2.523684
  C      -0.632989     -2.323471      2.091954
  C      -0.257918     -3.473630      2.802494
  C       0.815348     -4.259213      2.392943
  C       1.569557     -3.914886      1.262165
  C       2.763672     -4.743317      0.837687
  C       4.054207     -4.330424      1.519100
  C       5.084413     -3.720940      0.794200
  C       6.273950     -3.339465      1.419473
  C       6.451921     -3.564941      2.784723
  C       5.430315     -4.171941      3.519651
  C       4.245001     -4.547131      2.890228
  C       1.210026     -2.756429      0.561291
  C       0.127265     -1.975377      0.967682
  C      -7.837573     -5.179646      5.191904
  C      -7.022610     -4.316028      4.226851
  C      -7.894896     -3.739784      3.078146
  C      -8.894653     -2.727816      3.563547
  C     -10.238141     -3.061581      3.787551
  C     -11.142904     -2.121772      4.275936
  C     -10.737838     -0.809179      4.552699
  C     -11.722182      0.204599      5.090595
  C     -12.214920     -0.123379      6.484239
  C     -13.577027     -0.312585      6.741817
  C     -14.028867     -0.615782      8.028660
  C     -13.119201     -0.733511      9.079182
  C     -11.755490     -0.548962      8.833178
  C     -11.309439     -0.249716      7.547414
  C      -9.397879     -0.473255      4.330322
  C      -8.491198     -1.416383      3.846700
  C      -3.645836     -6.963916      7.166307
  C      -3.196207     -5.620062      6.582797
  C      -1.945459     -5.024895      7.299511
  C      -0.649625     -5.753213      7.072969
  C      -0.315331     -6.914625      7.789595
  C       0.866712     -7.607301      7.532832
  C       1.762645     -7.163819      6.551271
  C       3.061354     -7.893550      6.292559
  C       4.140800     -7.541051      7.295550
  C       4.555464     -8.468689      8.256937
  C       5.533800     -8.137340      9.197709
  C       6.112677     -6.868458      9.187230
  C       5.706447     -5.933671      8.230963
  C       4.728632     -6.268201      7.295418
  C       1.443816     -5.994774      5.854846
  C       0.264791     -5.299282      6.112850
  H      -4.393339     -2.037848      0.138711
  H      -2.638984     -2.033905     -0.167103
  H      -3.433698     -0.573888      0.446578
  H      -3.975820     -1.595221      2.565614
  H      -1.755317     -0.495137      2.239775
  H      -1.928913     -1.603169      3.619678
  H      -0.843331     -3.759084      3.678815
  H       1.067457     -5.157299      2.961156
  H       2.898949     -4.662540     -0.250613
  H       2.563605     -5.803389      1.060122
  H       4.953708     -3.547840     -0.276281
  H       7.064806     -2.866400      0.835222
  H       7.381532     -3.272007      3.274268
  H       5.559754     -4.358956      4.587472
  H       3.450216     -5.010620      3.475060
  H       1.787188     -2.462167     -0.318434
  H      -0.137140     -1.082098      0.396971
  H      -7.189616     -5.584493      5.981919
  H      -8.629428     -4.582926      5.664896
  H      -8.322155     -6.021704      4.675556
  H      -6.631187     -3.454823      4.786147
  H      -7.207226     -3.271881      2.357228
  H      -8.413407     -4.559354      2.556591
  H     -10.578422     -4.076899      3.570883
  H     -12.182833     -2.409209      4.447295
  H     -11.243325      1.196867      5.094039
  H     -12.590672      0.277944      4.417589
  H     -14.292879     -0.219494      5.922015
  H     -15.095278     -0.760809      8.208617
  H     -13.468469     -0.969771     10.085180
  H     -11.036511     -0.639398      9.649033
  H     -10.241640     -0.119180      7.359057
  H      -9.061778      0.546612      4.531859
  H      -7.450010     -1.129920      3.679033
  H      -4.567541     -7.294590      6.666415
  H      -2.891199     -7.754491      7.058361
  H      -3.855872     -6.858372      8.240480
  H      -4.004888     -4.905836      6.797961
  H      -1.847564     -3.988156      6.944677
  H      -2.172188     -4.981225      8.377467
  H      -0.991694     -7.273444      8.567717
  H       1.107262     -8.502746      8.110489
  H       3.412466     -7.653251      5.276908
  H       2.887851     -8.979673      6.323796
  H       4.106341     -9.464208      8.266830
  H       5.844886     -8.874569      9.939637
  H       6.878008     -6.607170      9.919193
  H       6.155472     -4.939326      8.213659
  H       4.408200     -5.528993      6.557743
  H       2.135604     -5.624809      5.096910
  H       0.045668     -4.388981      5.551922
  N      -3.975647     -2.865889      4.968363
  H      -3.939692     -2.061653      5.592142
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.420954675987
  N      -3.332910     -3.542349      2.200273
  C      -2.968175     -4.377539      1.058795
  C      -2.741087     -5.807231      1.510174
  N      -3.755751     -6.209530      2.502532
  C      -5.086568     -6.454581      1.903987
  C      -6.155687     -6.226301      2.960514
  N      -5.866889     -4.970660      3.655174
  Mo     -4.007432     -4.351480      3.912485
  N      -3.102319     -5.708682      5.079551
  C      -2.374486     -6.785479      4.421818
  C      -3.266395     -7.345079      3.317832
  H      -2.107800     -7.595572      5.114678
  H      -1.420321     -6.435428      3.988565
  H      -4.134511     -7.836749      3.780408
  H      -2.744089     -8.081977      2.678950
  H      -7.139449     -6.206241      2.460170
  H      -6.180615     -7.080205      3.667173
  H      -5.227181     -5.721165      1.097073
  H      -5.149565     -7.469475      1.469876
  H      -2.034339     -4.038642      0.580202
  H      -3.748933     -4.342283      0.272815
  H      -1.766942     -5.861612      2.013501
  H      -2.725689     -6.503320      0.649609
  C      -3.344560     -1.611240      0.575732
  C      -3.134764     -2.093008      2.018589
  C      -1.766197     -1.621556      2.609509
  C      -0.582053     -2.431775      2.167434
  C      -0.299030     -3.636089      2.826626
  C       0.748182     -4.460537      2.417517
  C       1.573611     -4.096749      1.345882
  C       2.749486     -4.953872      0.924393
  C       4.026046     -4.629209      1.678484
  C       5.092473     -3.983557      1.038077
  C       6.265174     -3.669369      1.733471
  C       6.391842     -4.006810      3.082976
  C       5.336830     -4.658344      3.731634
  C       4.165564     -4.961530      3.035289
  C       1.307731     -2.883205      0.694644
  C       0.242670     -2.068432      1.091277
  C      -7.866658     -5.121568      5.133315
  C      -7.023492     -4.250847      4.196770
  C      -7.871265     -3.614472      3.060658
  C      -8.865598     -2.605322      3.566211
  C     -10.221462     -2.924560      3.739526
  C     -11.121693     -1.992782      4.256299
  C     -10.698451     -0.705145      4.617656
  C     -11.678355      0.292580      5.200718
  C     -12.209356     -0.128150      6.557710
  C     -13.581281     -0.312668      6.771788
  C     -14.066185     -0.707017      8.023881
  C     -13.179982     -0.922833      9.081556
  C     -11.806896     -0.742083      8.878750
  C     -11.327753     -0.350963      7.627514
  C      -9.346493     -0.381617      4.442341
  C      -8.444806     -1.315967      3.925032
  C      -3.674378     -7.086196      7.100169
  C      -3.247018     -5.722744      6.541039
  C      -2.018148     -5.115310      7.281323
  C      -0.694167     -5.780769      7.025595
  C      -0.283578     -6.935008      7.713658
  C       0.938962     -7.548889      7.431861
  C       1.795233     -7.033719      6.446084
  C       3.145808     -7.661952      6.161758
  C       4.210706     -7.200766      7.139432
  C       4.755621     -8.072470      8.092392
  C       5.724138     -7.629851      8.999580
  C       6.163023     -6.304037      8.964925
  C       5.626105     -5.425068      8.017262
  C       4.659030     -5.870773      7.116047
  C       1.391636     -5.876084      5.768654
  C       0.175695     -5.257726      6.061046
  H      -4.324409     -1.933689      0.191637
  H      -2.568645     -1.978881     -0.110273
  H      -3.317060     -0.511037      0.554641
  H      -3.892722     -1.589780      2.632386
  H      -1.627106     -0.555576      2.368952
  H      -1.866682     -1.714944      3.701612
  H      -0.940381     -3.939676      3.655458
  H       0.926202     -5.399532      2.950264
  H       2.928916     -4.810031     -0.151955
  H       2.502984     -6.018111      1.073780
  H       5.001137     -3.719749     -0.019232
  H       7.084042     -3.163883      1.216319
  H       7.308668     -3.769087      3.626473
  H       5.429392     -4.937494      4.782964
  H       3.344833     -5.471808      3.550025
  H       1.945742     -2.571838     -0.137685
  H       0.057977     -1.128028      0.564375
  H      -7.230749     -5.561558      5.916525
  H      -8.647865     -4.516026      5.615071
  H      -8.363745     -5.940422      4.589953
  H      -6.612455     -3.416900      4.784360
  H      -7.162281     -3.126479      2.372068
  H      -8.392234     -4.407418      2.499808
  H     -10.575132     -3.922208      3.464538
  H     -12.171363     -2.269876      4.389335
  H     -11.179831      1.271438      5.289016
  H     -12.527868      0.427273      4.512219
  H     -14.278933     -0.144189      5.946573
  H     -15.139617     -0.847003      8.171227
  H     -13.555262     -1.231581     10.059552
  H     -11.106495     -0.909591      9.700239
  H     -10.253051     -0.224520      7.470046
  H      -8.995040      0.618313      4.712228
  H      -7.393661     -1.040782      3.796695
  H      -4.586918     -7.430355      6.590279
  H      -2.901695     -7.857658      6.980136
  H      -3.888074     -6.998462      8.176223
  H      -4.069245     -5.028297      6.770124
  H      -1.956709     -4.065788      6.953114
  H      -2.238078     -5.114076      8.362594
  H      -0.926048     -7.355986      8.492463
  H       1.237535     -8.440195      7.992301
  H       3.455636     -7.384911      5.140798
  H       3.067502     -8.759005      6.197295
  H       4.419269     -9.112782      8.120655
  H       6.137100     -8.324810      9.734211
  H       6.919541     -5.956120      9.671449
  H       5.963411     -4.386493      7.981961
  H       4.237405     -5.174719      6.386297
  H       2.050766     -5.436078      5.012316
  H      -0.104026     -4.352463      5.521721
  N      -3.921186     -2.921957      4.995672
  H      -3.850088     -2.137467      5.642120
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.421580310289
  N      -3.307652     -3.518127      2.232933
  C      -2.958767     -4.338369      1.073778
  C      -2.750480     -5.778067      1.503761
  N      -3.768410     -6.180468      2.490919
  C      -5.099598     -6.405070      1.885161
  C      -6.172314     -6.176378      2.936998
  N      -5.870924     -4.930850      3.650256
  Mo     -4.008972     -4.339486      3.925750
  N      -3.094954     -5.709739      5.077255
  C      -2.382839     -6.787683      4.400645
  C      -3.288912     -7.326587      3.295791
  H      -2.122779     -7.613171      5.076358
  H      -1.427897     -6.447439      3.961919
  H      -4.159754     -7.807704      3.766380
  H      -2.780306     -8.067881      2.650841
  H      -7.151347     -6.138549      2.428996
  H      -6.209343     -7.039625      3.631674
  H      -5.234148     -5.662629      1.084450
  H      -5.174645     -7.415202      1.442149
  H      -2.019076     -4.010600      0.600583
  H      -3.737224     -4.281048      0.287815
  H      -1.776544     -5.847332      2.006135
  H      -2.744141     -6.462119      0.633480
  C      -3.294637     -1.545572      0.650871
  C      -3.082938     -2.067605      2.082485
  C      -1.698954     -1.640704      2.674448
  C      -0.541774     -2.474516      2.200571
  C      -0.289663     -3.703546      2.825041
  C       0.728654     -4.550590      2.382890
  C       1.553843     -4.185791      1.312213
  C       2.696044     -5.064803      0.843168
  C       4.013350     -4.747921      1.528081
  C       5.043510     -4.097201      0.833140
  C       6.252236     -3.782308      1.466056
  C       6.453216     -4.128883      2.804993
  C       5.436936     -4.790497      3.505861
  C       4.227469     -5.091399      2.873915
  C       1.320854     -2.946363      0.696163
  C       0.284458     -2.108901      1.124293
  C      -7.883115     -5.080442      5.103676
  C      -7.019472     -4.200926      4.192962
  C      -7.846073     -3.529674      3.060926
  C      -8.844437     -2.527416      3.574392
  C     -10.207138     -2.841396      3.704391
  C     -11.112486     -1.920770      4.234910
  C     -10.687149     -0.651286      4.656215
  C     -11.673492      0.329841      5.261115
  C     -12.249674     -0.158452      6.577934
  C     -13.629028     -0.348603      6.738787
  C     -14.153993     -0.809602      7.952796
  C     -13.300871     -1.087713      9.024544
  C     -11.920824     -0.900703      8.874960
  C     -11.401591     -0.442596      7.661573
  C      -9.328414     -0.331621      4.522241
  C      -8.421690     -1.254113      3.988237
  C      -3.679560     -7.109180      7.084345
  C      -3.245064     -5.740326      6.541378
  C      -2.020125     -5.145275      7.294714
  C      -0.690770     -5.802231      7.044529
  C      -0.269902     -6.954749      7.729064
  C       0.969733     -7.543379      7.461658
  C       1.832291     -7.003878      6.492581
  C       3.208834     -7.591221      6.233093
  C       4.229789     -7.113666      7.250856
  C       4.805172     -7.985764      8.187874
  C       5.733843     -7.521039      9.126641
  C       6.101669     -6.172108      9.141512
  C       5.532998     -5.292674      8.211292
  C       4.606082     -5.760682      7.278918
  C       1.412415     -5.852480      5.810323
  C       0.178867     -5.260938      6.090961
  H      -4.283966     -1.839673      0.265683
  H      -2.530462     -1.913242     -0.048625
  H      -3.245862     -0.444791      0.656927
  H      -3.824393     -1.561918      2.711755
  H      -1.532980     -0.572801      2.461683
  H      -1.794789     -1.765241      3.764230
  H      -0.933997     -4.012571      3.649054
  H       0.882139     -5.508667      2.891248
  H       2.821438     -4.927694     -0.242368
  H       2.445752     -6.126009      1.010806
  H       4.893297     -3.824911     -0.216040
  H       7.041331     -3.271102      0.908214
  H       7.398491     -3.892285      3.299558
  H       5.590114     -5.079716      4.547053
  H       3.437718     -5.616938      3.426391
  H       1.962714     -2.632475     -0.133318
  H       0.127637     -1.147401      0.625833
  H      -7.259911     -5.538126      5.888209
  H      -8.665594     -4.474308      5.584027
  H      -8.378002     -5.887226      4.539461
  H      -6.604218     -3.384129      4.802216
  H      -7.121869     -3.026613      2.398115
  H      -8.362109     -4.305891      2.471692
  H     -10.562166     -3.826500      3.386732
  H     -12.167399     -2.194711      4.334947
  H     -11.165556      1.295275      5.418299
  H     -12.499358      0.510677      4.554079
  H     -14.300891     -0.132111      5.902447
  H     -15.232540     -0.953104      8.059411
  H     -13.707538     -1.449135      9.972294
  H     -11.246348     -1.116860      9.707659
  H     -10.321537     -0.311623      7.543825
  H      -8.974710      0.653815      4.840786
  H      -7.365014     -0.983204      3.894409
  H      -4.593629     -7.445281      6.570613
  H      -2.908998     -7.881175      6.952544
  H      -3.890336     -7.032122      8.162450
  H      -4.063532     -5.044185      6.778590
  H      -1.955362     -4.093260      6.972792
  H      -2.244289     -5.152267      8.375724
  H      -0.912899     -7.396150      8.497763
  H       1.275832     -8.432273      8.024063
  H       3.538825     -7.274768      5.229370
  H       3.164529     -8.690851      6.240425
  H       4.526132     -9.044123      8.177209
  H       6.171098     -8.216893      9.847192
  H       6.826328     -5.807047      9.873448
  H       5.812959     -4.235794      8.215799
  H       4.158379     -5.064094      6.564989
  H       2.074107     -5.385384      5.068661
  H      -0.110925     -4.359025      5.552212
  N      -3.903663     -2.928199      5.036280
  H      -3.824159     -2.154053      5.694728
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.422960064014
  N      -3.323138     -3.527121      2.215790
  C      -2.951171     -4.360688      1.077563
  C      -2.721041     -5.788713      1.531059
  N      -3.737584     -6.192100      2.522745
  C      -5.066288     -6.443487      1.921226
  C      -6.138592     -6.214390      2.975195
  N      -5.855780     -4.957836      3.668353
  Mo     -3.997697     -4.333489      3.931840
  N      -3.099606     -5.693869      5.101829
  C      -2.367789     -6.771490      4.453033
  C      -3.248967     -7.328573      3.339433
  H      -2.111847     -7.580445      5.152943
  H      -1.406173     -6.422934      4.033530
  H      -4.119379     -7.827005      3.788959
  H      -2.719553     -8.059933      2.700092
  H      -7.122609     -6.196121      2.475422
  H      -6.165046     -7.066184      3.684409
  H      -5.205262     -5.714834      1.110012
  H      -5.121690     -7.460352      1.490336
  H      -2.018543     -4.014282      0.600479
  H      -3.731471     -4.327758      0.289929
  H      -1.747372     -5.845038      2.034756
  H      -2.704795     -6.485861      0.671501
  C      -3.342088     -1.601815      0.592180
  C      -3.125843     -2.078532      2.033024
  C      -1.750722     -1.607390      2.608220
  C      -0.567552     -2.410589      2.148772
  C      -0.244956     -3.602623      2.814881
  C       0.800081     -4.417664      2.381282
  C       1.579742     -4.060183      1.272864
  C       2.743258     -4.913627      0.810005
  C       4.052473     -4.568048      1.494984
  C       5.067241     -3.894183      0.803034
  C       6.270258     -3.562811      1.434413
  C       6.479359     -3.909165      2.770862
  C       5.476632     -4.588232      3.470773
  C       4.275785     -4.910479      2.837230
  C       1.274957     -2.859012      0.617180
  C       0.218255     -2.050201      1.043772
  C      -7.871640     -5.110478      5.127040
  C      -7.020151     -4.240181      4.198620
  C      -7.860009     -3.604561      3.056372
  C      -8.860721     -2.601339      3.560539
  C     -10.215026     -2.929462      3.726971
  C     -11.123312     -2.005817      4.242764
  C     -10.709793     -0.717349      4.610455
  C     -11.697448      0.272146      5.191374
  C     -12.228319     -0.149099      6.547467
  C     -13.599959     -0.335110      6.759887
  C     -14.086082     -0.728621      8.011012
  C     -13.201516     -0.941906      9.069886
  C     -11.828798     -0.760467      8.868725
  C     -11.348395     -0.370350      7.618291
  C      -9.359262     -0.385580      4.442957
  C      -8.449609     -1.311693      3.926881
  C      -3.687573     -7.077161      7.109130
  C      -3.254586     -5.712351      6.560732
  C      -2.028169     -5.113571      7.311272
  C      -0.709053     -5.797485      7.083085
  C      -0.325035     -6.949898      7.788525
  C       0.893211     -7.582507      7.532857
  C       1.773443     -7.086603      6.559934
  C       3.118207     -7.736607      6.304425
  C       4.175706     -7.282978      7.292275
  C       4.671677     -8.148750      8.275742
  C       5.632554     -7.715822      9.194831
  C       6.112997     -6.405721      9.141379
  C       5.625101     -5.532526      8.163275
  C       4.665044     -5.968487      7.250155
  C       1.396720     -5.930531      5.865438
  C       0.183014     -5.296033      6.126855
  H      -4.320708     -1.930141      0.211441
  H      -2.565328     -1.964823     -0.095782
  H      -3.320811     -0.502241      0.568064
  H      -3.881217     -1.575937      2.652383
  H      -1.617704     -0.541086      2.364676
  H      -1.835942     -1.695220      3.701972
  H      -0.850467     -3.903325      3.671470
  H       1.007879     -5.347060      2.919036
  H       2.869796     -4.786943     -0.275744
  H       2.514399     -5.977132      0.986661
  H       4.911295     -3.623813     -0.244657
  H       7.047770     -3.035642      0.877377
  H       7.419855     -3.657031      3.264426
  H       5.633941     -4.874775      4.512654
  H       3.498268     -5.443780      3.390237
  H       1.875107     -2.552766     -0.244139
  H       0.000939     -1.121475      0.509257
  H      -7.244824     -5.548292      5.917917
  H      -8.659078     -4.506761      5.600560
  H      -8.362683     -5.929943      4.579500
  H      -6.614938     -3.406423      4.790209
  H      -7.149430     -3.114309      2.371928
  H      -8.378350     -4.395416      2.490642
  H     -10.560874     -3.927821      3.445789
  H     -12.171402     -2.290303      4.369731
  H     -11.207824      1.255745      5.277346
  H     -12.547179      0.400751      4.502186
  H     -14.296009     -0.168700      5.933374
  H     -15.159209     -0.870008      8.156534
  H     -13.577612     -1.249802     10.047460
  H     -11.129562     -0.926203      9.691122
  H     -10.273893     -0.243626      7.462596
  H      -9.015966      0.615674      4.717163
  H      -7.399730     -1.029833      3.805921
  H      -4.588969     -7.424302      6.582603
  H      -2.909419     -7.846094      7.004725
  H      -3.922529     -6.992279      8.180754
  H      -4.076469     -5.015078      6.782686
  H      -1.948473     -4.066703      6.979515
  H      -2.265436     -5.100465      8.388419
  H      -0.985334     -7.353766      8.560583
  H       1.169780     -8.472566      8.105204
  H       3.447253     -7.480876      5.284458
  H       3.022543     -8.831779      6.352056
  H       4.302244     -9.176829      8.318919
  H       6.007208     -8.406258      9.953447
  H       6.864230     -6.065501      9.856701
  H       5.995749     -4.506413      8.112458
  H       4.281538     -5.276850      6.495942
  H       2.072391     -5.509227      5.116058
  H      -0.077428     -4.394863      5.569577
  N      -3.924638     -2.904170      5.013994
  H      -3.863231     -2.117499      5.658698
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.423223008611
  N      -3.316836     -3.532436      2.215130
  C      -2.938491     -4.384903      1.094334
  C      -2.701428     -5.802549      1.574808
  N      -3.719141     -6.191367      2.572179
  C      -5.045699     -6.461698      1.973345
  C      -6.120646     -6.218311      3.021908
  N      -5.846185     -4.947921      3.691864
  Mo     -3.990860     -4.310376      3.944709
  N      -3.087890     -5.643551      5.141855
  C      -2.352611     -6.730849      4.516280
  C      -3.228349     -7.310789      3.410936
  H      -2.098627     -7.525634      5.233830
  H      -1.389006     -6.387349      4.096158
  H      -4.098608     -7.804319      3.865243
  H      -2.694272     -8.051085      2.785997
  H      -7.104688     -6.213917      2.521703
  H      -6.144413     -7.056244      3.747388
  H      -5.185781     -5.750068      1.147680
  H      -5.093613     -7.487075      1.561899
  H      -2.007611     -4.040339      0.611768
  H      -3.718803     -4.370166      0.305725
  H      -1.728436     -5.845845      2.081411
  H      -2.680805     -6.515970      0.728844
  C      -3.347283     -1.645184      0.552732
  C      -3.127323     -2.087180      2.002644
  C      -1.753954     -1.594930      2.562574
  C      -0.564480     -2.392166      2.110939
  C      -0.227722     -3.572343      2.790787
  C       0.822750     -4.382577      2.363302
  C       1.595203     -4.030849      1.248278
  C       2.766402     -4.878907      0.796160
  C       4.069388     -4.517548      1.483944
  C       5.065800     -3.806869      0.803097
  C       6.261969     -3.459756      1.437876
  C       6.481578     -3.824486      2.767375
  C       5.496647     -4.538492      3.456811
  C       4.303199     -4.878383      2.819276
  C       1.276655     -2.840729      0.579020
  C       0.213918     -2.037566      0.999304
  C      -7.865556     -5.090926      5.149784
  C      -7.016699     -4.230574      4.209708
  C      -7.858418     -3.615881      3.057726
  C      -8.868673     -2.617202      3.551405
  C     -10.219219     -2.957395      3.722244
  C     -11.135705     -2.039318      4.232337
  C     -10.735000     -0.743525      4.587131
  C     -11.731395      0.240128      5.161430
  C     -12.252038     -0.171451      6.524039
  C     -13.620689     -0.367622      6.744526
  C     -14.097702     -0.752346      8.001370
  C     -13.207001     -0.945969      9.058320
  C     -11.837226     -0.754142      8.849254
  C     -11.365898     -0.373231      7.593084
  C      -9.388804     -0.399384      4.413544
  C      -8.470477     -1.320669      3.905771
  C      -3.679880     -6.996962      7.164616
  C      -3.242723     -5.640748      6.599407
  C      -2.008624     -5.044592      7.338413
  C      -0.698989     -5.744871      7.104277
  C      -0.334943     -6.910617      7.797264
  C       0.865281     -7.569075      7.524502
  C       1.749715     -7.083600      6.551207
  C       3.072009     -7.768585      6.276513
  C       4.149174     -7.368066      7.265278
  C       4.609450     -8.265211      8.236752
  C       5.587485     -7.883548      9.159881
  C       6.121055     -6.594117      9.122258
  C       5.668925     -5.689500      8.156172
  C       4.691032     -6.074271      7.239154
  C       1.397557     -5.910374      5.873650
  C       0.199110     -5.253111      6.147623
  H      -4.322376     -1.991199      0.179671
  H      -2.566786     -2.015600     -0.127089
  H      -3.336486     -0.546711      0.503884
  H      -3.885346     -1.576223      2.612870
  H      -1.632659     -0.532020      2.298701
  H      -1.832505     -1.661771      3.658198
  H      -0.825441     -3.866749      3.655196
  H       1.041146     -5.303926      2.910152
  H       2.895845     -4.761218     -0.290098
  H       2.544294     -5.941832      0.982237
  H       4.901477     -3.522124     -0.239252
  H       7.025697     -2.905046      0.889042
  H       7.416499     -3.558810      3.263921
  H       5.662441     -4.837985      4.493784
  H       3.539832     -5.438199      3.364441
  H       1.870515     -2.539112     -0.287970
  H      -0.015456     -1.118534      0.453532
  H      -7.238534     -5.512293      5.948889
  H      -8.657643     -4.485129      5.612218
  H      -8.350736     -5.921408      4.614268
  H      -6.616860     -3.386324      4.789675
  H      -7.151320     -3.127400      2.368921
  H      -8.369537     -4.416599      2.499629
  H     -10.554980     -3.961555      3.450311
  H     -12.180278     -2.333433      4.364134
  H     -11.253596      1.230566      5.233753
  H     -12.585692      0.350841      4.475012
  H     -14.321448     -0.216839      5.919336
  H     -15.168600     -0.902248      8.152851
  H     -13.575963     -1.246791     10.040561
  H     -11.133120     -0.904387      9.670185
  H     -10.293472     -0.238327      7.431727
  H      -9.055772      0.608014      4.676984
  H      -7.423882     -1.029295      3.781007
  H      -4.577740     -7.351661      6.637667
  H      -2.900972     -7.767381      7.077068
  H      -3.922198     -6.897093      8.233162
  H      -4.060431     -4.936019      6.812231
  H      -1.920296     -3.999879      7.002796
  H      -2.241199     -5.025436      8.416341
  H      -1.000102     -7.308264      8.567715
  H       1.124263     -8.472454      8.083237
  H       3.402533     -7.509597      5.257839
  H       2.941642     -8.860718      6.308270
  H       4.197723     -9.277247      8.267650
  H       5.934122     -8.598152      9.909121
  H       6.886072     -6.294180      9.840635
  H       6.080989     -4.679021      8.117830
  H       4.334642     -5.357861      6.494966
  H       2.075384     -5.499444      5.121849
  H      -0.045749     -4.339782      5.602467
  N      -3.936798     -2.861265      5.000335
  H      -3.888004     -2.061337      5.629551
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.423547530987
  N      -3.298921     -3.530111      2.226004
  C      -2.922130     -4.383020      1.105648
  C      -2.687698     -5.800912      1.587476
  N      -3.708029     -6.186562      2.583825
  C      -5.034786     -6.453579      1.983581
  C      -6.109827     -6.205113      3.031267
  N      -5.834497     -4.932862      3.697037
  Mo     -3.977717     -4.303336      3.956096
  N      -3.095103     -5.645964      5.158676
  C      -2.354967     -6.731159      4.536757
  C      -3.222388     -7.308538      3.423005
  H      -2.105809     -7.527438      5.254355
  H      -1.388183     -6.385855      4.124928
  H      -4.095477     -7.804293      3.868995
  H      -2.683466     -8.046256      2.799261
  H      -7.094412     -6.201131      2.532173
  H      -6.133672     -7.040144      3.759995
  H      -5.171654     -5.743805      1.156013
  H      -5.085021     -7.479726      1.574344
  H      -1.991149     -4.038976      0.622737
  H      -3.702854     -4.366946      0.317282
  H      -1.715636     -5.845754      2.095990
  H      -2.667198     -6.515461      0.742546
  C      -3.333462     -1.644853      0.563599
  C      -3.106596     -2.085025      2.012502
  C      -1.728518     -1.593810      2.560552
  C      -0.543030     -2.393275      2.102619
  C      -0.198306     -3.570404      2.783941
  C       0.847106     -4.382735      2.348366
  C       1.606084     -4.036548      1.222633
  C       2.769660     -4.888531      0.757834
  C       4.073006     -4.552492      1.456636
  C       5.035020     -3.750800      0.829668
  C       6.228722     -3.421586      1.477621
  C       6.480276     -3.894998      2.766473
  C       5.530462     -4.700561      3.401513
  C       4.339239     -5.023420      2.750902
  C       1.281391     -2.848126      0.553369
  C       0.224770     -2.042227      0.982762
  C      -7.862654     -5.067973      5.144344
  C      -7.005374     -4.211451      4.207933
  C      -7.838171     -3.593369      3.051518
  C      -8.855552     -2.601255      3.543968
  C     -10.205880     -2.948202      3.702253
  C     -11.129234     -2.038715      4.214820
  C     -10.736121     -0.744553      4.583463
  C     -11.739807      0.227760      5.163209
  C     -12.252987     -0.193319      6.525804
  C     -13.620703     -0.388449      6.752476
  C     -14.091485     -0.781485      8.008855
  C     -13.195440     -0.984554      9.059288
  C     -11.826630     -0.793894      8.844027
  C     -11.361499     -0.404749      7.588262
  C      -9.390758     -0.393111      4.420318
  C      -8.465330     -1.306217      3.911216
  C      -3.699583     -7.006535      7.173535
  C      -3.267259     -5.646298      6.614059
  C      -2.044569     -5.044872      7.368214
  C      -0.729429     -5.734103      7.132732
  C      -0.361020     -6.905676      7.812159
  C       0.839888     -7.558455      7.528473
  C       1.722072     -7.058892      6.561160
  C       3.043833     -7.739560      6.275961
  C       4.127922     -7.334066      7.254658
  C       4.581723     -8.221230      8.237878
  C       5.564978     -7.835376      9.153384
  C       6.110215     -6.551718      9.096469
  C       5.663988     -5.656634      8.119111
  C       4.680536     -6.045611      7.209845
  C       1.368695     -5.876348      5.900420
  C       0.168021     -5.227173      6.182746
  H      -4.308860     -1.993900      0.194651
  H      -2.554278     -2.013443     -0.118705
  H      -3.326020     -0.546584      0.513529
  H      -3.860114     -1.572094      2.626843
  H      -1.607586     -0.532322      2.290877
  H      -1.798410     -1.654188      3.657179
  H      -0.784822     -3.860741      3.657378
  H       1.070637     -5.301722      2.896514
  H       2.902010     -4.749432     -0.325430
  H       2.537376     -5.952393      0.922674
  H       4.845540     -3.380593     -0.180942
  H       6.965761     -2.795713      0.970694
  H       7.413632     -3.643386      3.272927
  H       5.723291     -5.085903      4.404802
  H       3.605280     -5.658713      3.251703
  H       1.864454     -2.550936     -0.322273
  H      -0.010900     -1.126077      0.435019
  H      -7.241275     -5.489541      5.947451
  H      -8.655655     -4.459880      5.601606
  H      -8.346847     -5.897696      4.607078
  H      -6.605846     -3.368687      4.790226
  H      -7.126812     -3.099382      2.371318
  H      -8.343102     -4.391789      2.484674
  H     -10.535555     -3.951189      3.419210
  H     -12.173210     -2.338301      4.337595
  H     -11.271949      1.222799      5.237224
  H     -12.597264      0.331897      4.479884
  H     -14.325460     -0.230817      5.932168
  H     -15.161671     -0.930700      8.165033
  H     -13.559496     -1.292007     10.041175
  H     -11.118344     -0.951638      9.659782
  H     -10.289820     -0.270927      7.422116
  H      -9.063901      0.613659      4.693314
  H      -7.419509     -1.009087      3.795021
  H      -4.576434     -7.379371      6.624560
  H      -2.905912     -7.764082      7.112829
  H      -3.973175     -6.904717      8.234223
  H      -4.092558     -4.947854      6.817463
  H      -1.960430     -3.996104      7.044923
  H      -2.284777     -5.039500      8.444581
  H      -1.023349     -7.314819      8.578649
  H       1.100321     -8.469087      8.074208
  H       3.364700     -7.482903      5.253625
  H       2.917068     -8.831892      6.312259
  H       4.161072     -9.228865      8.283840
  H       5.906859     -8.542568      9.911636
  H       6.879645     -6.248972      9.808733
  H       6.084498     -4.650466      8.065794
  H       4.328026     -5.335963      6.457589
  H       2.042998     -5.453080      5.152938
  H      -0.080560     -4.307147      5.650538
  N      -3.922075     -2.856343      5.013814
  H      -3.876584     -2.056359      5.643107
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.423830398039
  N      -3.280794     -3.523316      2.225847
  C      -2.910727     -4.377784      1.104765
  C      -2.678757     -5.795822      1.587945
  N      -3.699179     -6.177009      2.585992
  C      -5.027505     -6.440575      1.987721
  C      -6.100248     -6.186320      3.036528
  N      -5.821844     -4.911697      3.696583
  Mo     -3.963300     -4.290262      3.956881
  N      -3.094704     -5.639383      5.163598
  C      -2.352806     -6.723662      4.543469
  C      -3.216968     -7.299863      3.426118
  H      -2.105838     -7.521276      5.260419
  H      -1.384615     -6.377816      4.135088
  H      -4.091767     -7.794637      3.869635
  H      -2.676780     -8.037888      2.803903
  H      -7.086099     -6.182940      2.539986
  H      -6.122644     -7.018071      3.768944
  H      -5.163156     -5.732721      1.158436
  H      -5.082077     -7.467639      1.581322
  H      -1.980460     -4.036631      0.618449
  H      -3.694142     -4.360016      0.319113
  H      -1.706269     -5.841471      2.095847
  H      -2.660800     -6.511909      0.744330
  C      -3.319052     -1.638886      0.563489
  C      -3.083133     -2.078895      2.011092
  C      -1.698777     -1.592204      2.546765
  C      -0.520627     -2.398660      2.082607
  C      -0.174418     -3.574267      2.765653
  C       0.862045     -4.393847      2.322946
  C       1.610402     -4.056791      1.187830
  C       2.764101     -4.917956      0.715097
  C       4.063660     -4.615051      1.434543
  C       4.996366     -3.727787      0.882875
  C       6.182366     -3.422702      1.555611
  C       6.455175     -4.005649      2.794326
  C       5.535199     -4.897091      3.353496
  C       4.351405     -5.196731      2.678143
  C       1.286607     -2.868290      0.518096
  C       0.238891     -2.054943      0.954896
  C      -7.852110     -5.040011      5.141757
  C      -6.990771     -4.186412      4.205883
  C      -7.819046     -3.564697      3.048391
  C      -8.843761     -2.580888      3.542494
  C     -10.193720     -2.934837      3.688021
  C     -11.123571     -2.035156      4.205857
  C     -10.737672     -0.743958      4.592154
  C     -11.748343      0.215308      5.181012
  C     -12.256464     -0.222364      6.540487
  C     -13.623512     -0.418742      6.769943
  C     -14.089987     -0.826752      8.023058
  C     -13.190259     -1.043792      9.067452
  C     -11.822143     -0.851887      8.849393
  C     -11.361293     -0.447807      7.596842
  C      -9.393212     -0.384907      4.439869
  C      -8.461180     -1.288431      3.925865
  C      -3.709862     -7.008810      7.169328
  C      -3.282498     -5.643950      6.616704
  C      -2.071171     -5.037526      7.385495
  C      -0.749523     -5.713134      7.146810
  C      -0.375021     -6.891287      7.810283
  C       0.829541     -7.533392      7.517538
  C       1.710519     -7.014517      6.559887
  C       3.036348     -7.684599      6.269245
  C       4.117167     -7.280474      7.252120
  C       4.566325     -8.169477      8.235655
  C       5.545404     -7.785430      9.156217
  C       6.090937     -6.501742      9.104440
  C       5.648710     -5.604449      8.127425
  C       4.669216     -5.991725      7.213086
  C       1.352895     -5.823492      5.916283
  C       0.147110     -5.186900      6.205998
  H      -4.297169     -1.987037      0.201122
  H      -2.544638     -2.008841     -0.123430
  H      -3.310771     -0.540714      0.512822
  H      -3.829788     -1.562378      2.630674
  H      -1.575109     -0.532653      2.270985
  H      -1.759889     -1.646738      3.644277
  H      -0.751818     -3.857538      3.647403
  H       1.087468     -5.310617      2.873754
  H       2.907256     -4.756558     -0.363679
  H       2.514704     -5.981054      0.856021
  H       4.789998     -3.271291     -0.088325
  H       6.896994     -2.729832      1.107236
  H       7.382676     -3.772643      3.319986
  H       5.746449     -5.367606      4.315778
  H       3.642106     -5.901953      3.117761
  H       1.862188     -2.577856     -0.364657
  H       0.002571     -1.139856      0.405743
  H      -7.232561     -5.461642      5.946125
  H      -8.644518     -4.429977      5.597038
  H      -8.336765     -5.869336      4.604521
  H      -6.589364     -3.345228      4.789181
  H      -7.105609     -3.063109      2.376044
  H      -8.317044     -4.361363      2.473044
  H     -10.517554     -3.935784      3.391541
  H     -12.166957     -2.340180      4.319343
  H     -11.288865      1.213562      5.263430
  H     -12.607589      0.317666      4.499791
  H     -14.331068     -0.250636      5.954214
  H     -15.159672     -0.976898      8.181390
  H     -13.550943     -1.363164     10.046722
  H     -11.110976     -1.020604      9.660368
  H     -10.290157     -0.313113      7.428399
  H      -9.072069      0.620061      4.725798
  H      -7.416139     -0.985522      3.818496
  H      -4.568482     -7.395915      6.601893
  H      -2.904291     -7.754898      7.128907
  H      -4.008971     -6.907834      8.223118
  H      -4.115032     -4.952083      6.812609
  H      -1.993352     -3.984435      7.075379
  H      -2.317500     -5.047984      8.460427
  H      -1.034719     -7.315487      8.570636
  H       1.093788     -8.450836      8.049699
  H       3.356193     -7.418888      5.248907
  H       2.916077     -8.777827      6.298240
  H       4.145707     -9.177242      8.277593
  H       5.883980     -8.494308      9.914320
  H       6.857317     -6.200760      9.820652
  H       6.068819     -4.597974      8.078301
  H       4.319113     -5.279879      6.461969
  H       2.024171     -5.383981      5.175400
  H      -0.107420     -4.259880      5.688872
  N      -3.902392     -2.844444      5.015504
  H      -3.857951     -2.044158      5.644445
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.424111589286
  N      -3.262972     -3.512462      2.220513
  C      -2.901668     -4.367823      1.097434
  C      -2.669291     -5.785977      1.580785
  N      -3.687346     -6.164816      2.582026
  C      -5.018069     -6.425770      1.988293
  C      -6.086682     -6.167939      3.040538
  N      -5.805258     -4.891065      3.694842
  Mo     -3.945249     -4.275121      3.952914
  N      -3.087157     -5.630099      5.161338
  C      -2.342945     -6.711940      4.540754
  C      -3.205648     -7.288035      3.421815
  H      -2.094454     -7.510682      5.255875
  H      -1.375311     -6.363295      4.133324
  H      -4.080689     -7.782291      3.865302
  H      -2.664953     -8.026165      2.800224
  H      -7.074610     -6.166270      2.548138
  H      -6.105107     -6.996872      3.776162
  H      -5.154881     -5.718799      1.158568
  H      -5.077104     -7.453281      1.583637
  H      -1.973600     -4.028760      0.605584
  H      -3.689683     -4.348961      0.316513
  H      -1.695343     -5.830791      2.086285
  H      -2.654135     -6.503036      0.737997
  C      -3.311350     -1.627207      0.559495
  C      -3.062321     -2.068571      2.004807
  C      -1.671241     -1.585712      2.525777
  C      -0.502143     -2.399584      2.052493
  C      -0.153298     -3.573847      2.736504
  C       0.872779     -4.400727      2.284094
  C       1.607431     -4.072858      1.137850
  C       2.750924     -4.943746      0.658515
  C       4.040310     -4.684097      1.411141
  C       4.950587     -3.720385      0.958805
  C       6.121308     -3.448905      1.670780
  C       6.400529     -4.141721      2.850293
  C       5.502901     -5.109101      3.310052
  C       4.334112     -5.375858      2.595308
  C       1.283079     -2.884737      0.467825
  C       0.245563     -2.063812      0.914589
  C      -7.832933     -5.014581      5.144424
  C      -6.971505     -4.163249      4.206179
  C      -7.799150     -3.539667      3.049419
  C      -8.831124     -2.564625      3.545876
  C     -10.180532     -2.925220      3.679693
  C     -11.116512     -2.034740      4.202163
  C     -10.737560     -0.746421      4.604787
  C     -11.754945      0.200663      5.201555
  C     -12.258948     -0.252332      6.557780
  C     -13.625458     -0.449741      6.789354
  C     -14.088452     -0.871221      8.039233
  C     -13.185738     -1.100978      9.078256
  C     -11.818174     -0.908000      8.858072
  C     -11.360791     -0.490454      7.608727
  C      -9.394043     -0.380246      4.462834
  C      -8.455873     -1.274656      3.944156
  C      -3.712410     -7.009566      7.157417
  C      -3.289444     -5.640024      6.612071
  C      -2.089587     -5.028416      7.395421
  C      -0.761427     -5.690507      7.154833
  C      -0.379877     -6.872115      7.807339
  C       0.829181     -7.503075      7.509178
  C       1.708185     -6.968563      6.558699
  C       3.039440     -7.627662      6.267839
  C       4.113145     -7.224212      7.258918
  C       4.559455     -8.117422      8.239897
  C       5.530931     -7.735132      9.169058
  C       6.071503     -6.448987      9.128832
  C       5.631596     -5.547265      8.154957
  C       4.659602     -5.932869      7.231854
  C       1.344441     -5.773302      5.925897
  C       0.133410     -5.148628      6.220848
  H      -4.293631     -1.973250      0.206572
  H      -2.544455     -1.998872     -0.134769
  H      -3.301302     -0.529066      0.509201
  H      -3.801111     -1.549712      2.631588
  H      -1.545779     -0.528118      2.243616
  H      -1.721287     -1.635016      3.624115
  H      -0.719355     -3.849639      3.627907
  H       1.103324     -5.314661      2.837501
  H       2.914318     -4.754602     -0.412858
  H       2.479173     -6.004851      0.767379
  H       4.738691     -3.177009      0.034710
  H       6.819332     -2.696163      1.299489
  H       7.316127     -3.934515      3.406673
  H       5.719987     -5.663439      4.225090
  H       3.641645     -6.140167      2.956719
  H       1.848848     -2.601390     -0.423448
  H       0.007527     -1.149560      0.364873
  H      -7.212117     -5.435616      5.948081
  H      -8.623854     -4.403184      5.600053
  H      -8.319012     -5.844179      4.609078
  H      -6.567364     -3.322856      4.788725
  H      -7.085650     -3.030142      2.383145
  H      -8.289752     -4.335935      2.467255
  H     -10.498773     -3.924143      3.370781
  H     -12.159335     -2.344619      4.306842
  H     -11.303088      1.201632      5.292282
  H     -12.615447      0.301414      4.521802
  H     -14.335333     -0.272035      5.977743
  H     -15.157752     -1.022059      8.199230
  H     -13.543708     -1.431101     10.054908
  H     -11.104664     -1.086680      9.664794
  H     -10.290101     -0.354904      7.438555
  H      -9.078302      0.622852      4.760916
  H      -7.411698     -0.966308      3.844666
  H      -4.555480     -7.407381      6.574337
  H      -2.897620     -7.746015      7.132488
  H      -4.032627     -6.911109      8.205151
  H      -4.129039     -4.954899      6.801393
  H      -2.018595     -3.971569      7.097103
  H      -2.341942     -5.053801      8.468676
  H      -1.036514     -7.308083      8.563518
  H       1.098982     -8.423951      8.032457
  H       3.362013     -7.353455      5.250706
  H       2.925926     -8.721753      6.289915
  H       4.142902     -9.127165      8.272822
  H       5.867534     -8.447397      9.924820
  H       6.832058     -6.149579      9.851834
  H       6.047371     -4.538658      8.115018
  H       4.310865     -5.217269      6.483886
  H       2.012191     -5.321153      5.189201
  H      -0.128411     -4.217232      5.715298
  N      -3.877683     -2.830620      5.012653
  H      -3.833234     -2.030622      5.641915
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.424348706961
  N      -3.242906     -3.506636      2.227635
  C      -2.890620     -4.364011      1.103297
  C      -2.659278     -5.781980      1.587506
  N      -3.675730     -6.157239      2.591556
  C      -5.009038     -6.414646      2.002336
  C      -6.073497     -6.151690      3.057687
  N      -5.788105     -4.872608      3.705637
  Mo     -3.926036     -4.263270      3.961912
  N      -3.080428     -5.625315      5.171944
  C      -2.334127     -6.705355      4.551346
  C      -3.195577     -7.281056      3.431241
  H      -2.084196     -7.504724      5.265246
  H      -1.367038     -6.354359      4.144729
  H      -4.071357     -7.774134      3.874520
  H      -2.655116     -8.019938      2.810389
  H      -7.063384     -6.151067      2.569267
  H      -6.089075     -6.977451      3.796916
  H      -5.146256     -5.708714      1.171832
  H      -5.073169     -7.442668      1.599745
  H      -1.964682     -4.027791      0.605684
  H      -3.683251     -4.344206      0.327141
  H      -1.684139     -5.826930      2.090908
  H      -2.647293     -6.500315      0.745802
  C      -3.304317     -1.622798      0.566065
  C      -3.039458     -2.063697      2.009011
  C      -1.640810     -1.584419      2.512578
  C      -0.480937     -2.406675      2.031766
  C      -0.123916     -3.573347      2.724910
  C       0.894112     -4.406794      2.267476
  C       1.610024     -4.095391      1.105019
  C       2.746485     -4.975443      0.625455
  C       4.024251     -4.744912      1.405994
  C       4.899933     -3.710092      1.052623
  C       6.051644     -3.458185      1.800935
  C       6.346140     -4.241520      2.918914
  C       5.483667     -5.279940      3.279244
  C       4.333681     -5.527947      2.527400
  C       1.277172     -2.915860      0.424478
  C       0.249171     -2.086543      0.878187
  C      -7.815932     -4.985730      5.156088
  C      -6.951506     -4.139523      4.215942
  C      -7.775629     -3.515112      3.057194
  C      -8.815421     -2.547239      3.551387
  C     -10.165242     -2.912239      3.667943
  C     -11.108517     -2.028890      4.189263
  C     -10.736552     -0.743822      4.608675
  C     -11.761949      0.193597      5.206742
  C     -12.271117     -0.272326      6.556855
  C     -13.638981     -0.467397      6.782339
  C     -14.107223     -0.899920      8.026433
  C     -13.208489     -1.143427      9.065764
  C     -11.839661     -0.952857      8.851666
  C     -11.377032     -0.524175      7.608039
  C      -9.392709     -0.373016      4.483398
  C      -8.447419     -1.260089      3.965065
  C      -3.718940     -7.016654      7.155547
  C      -3.298331     -5.642313      6.619870
  C      -2.109630     -5.027767      7.418677
  C      -0.774822     -5.672768      7.168941
  C      -0.381479     -6.859651      7.804423
  C       0.830949     -7.477121      7.492225
  C       1.700890     -6.924301      6.543966
  C       3.034197     -7.573042      6.238920
  C       4.111113     -7.173922      7.228324
  C       4.564832     -8.074759      8.199055
  C       5.539113     -7.697846      9.127368
  C       6.075411     -6.409659      9.096370
  C       5.628409     -5.500614      8.132652
  C       4.653462     -5.880790      7.210302
  C       1.326421     -5.722932      5.928815
  C       0.112480     -5.111120      6.239229
  H      -4.291862     -1.966009      0.225230
  H      -2.547075     -1.997951     -0.136762
  H      -3.291278     -0.524757      0.514378
  H      -3.769027     -1.541682      2.643678
  H      -1.514189     -0.529554      2.220925
  H      -1.678257     -1.625499      3.611743
  H      -0.675017     -3.836560      3.629423
  H       1.136031     -5.311726      2.830739
  H       2.928112     -4.769841     -0.439997
  H       2.458144     -6.033956      0.713291
  H       4.674400     -3.093352      0.179210
  H       6.722904     -2.649030      1.507073
  H       7.246698     -4.048754      3.504286
  H       5.712694     -5.902687      4.145950
  H       3.668159     -6.347369      2.810490
  H       1.828724     -2.645456     -0.479565
  H       0.004799     -1.178215      0.321552
  H      -7.196359     -5.405734      5.961254
  H      -8.605562     -4.371048      5.609282
  H      -8.303686     -5.815877      4.623144
  H      -6.544175     -3.299599      4.796957
  H      -7.060286     -2.999338      2.397718
  H      -8.257913     -4.311538      2.468370
  H     -10.477828     -3.908878      3.346257
  H     -12.151698     -2.341771      4.280364
  H     -11.315948      1.196199      5.307762
  H     -12.619392      0.294754      4.523246
  H     -14.345729     -0.279237      5.970370
  H     -15.177499     -1.048768      8.181620
  H     -13.570548     -1.482442     10.037833
  H     -11.129205     -1.142396      9.658586
  H     -10.305404     -0.390509      7.442617
  H      -9.082304      0.627785      4.794422
  H      -7.403211     -0.948171      3.878138
  H      -4.549002     -7.420722      6.558223
  H      -2.897621     -7.746021      7.141882
  H      -4.057100     -6.922989      8.198012
  H      -4.144411     -4.963405      6.803262
  H      -2.048752     -3.965884      7.136824
  H      -2.364814     -5.073227      8.490539
  H      -1.030971     -7.310629      8.557937
  H       1.110128     -8.403052      8.001470
  H       3.349874     -7.288311      5.222652
  H       2.926436     -8.667898      6.252203
  H       4.151802     -9.086156      8.224532
  H       5.881291     -8.415846      9.875147
  H       6.838307     -6.114504      9.818659
  H       6.040976     -4.490478      8.099739
  H       4.300065     -5.159766      6.469897
  H       1.986507     -5.255549      5.194471
  H      -0.160338     -4.174332      5.749581
  N      -3.849955     -2.819521      5.021731
  H      -3.804651     -2.019588      5.651009
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.424593899260
  N      -3.226023     -3.509832      2.244632
  C      -2.884815     -4.373468      1.121574
  C      -2.651823     -5.788962      1.611386
  N      -3.664300     -6.157877      2.621664
  C      -5.000911     -6.416351      2.040816
  C      -6.059728     -6.145743      3.100062
  N      -5.770888     -4.861684      3.736280
  Mo     -3.907170     -4.254641      3.984099
  N      -3.064615     -5.615362      5.198662
  C      -2.317966     -6.696138      4.579618
  C      -3.182363     -7.277596      3.465256
  H      -2.062546     -7.492419      5.294914
  H      -1.353587     -6.343761      4.168088
  H      -4.057193     -7.766837      3.914649
  H      -2.644737     -8.020848      2.847138
  H      -7.052129     -6.149196      2.616785
  H      -6.070665     -6.965567      3.845901
  H      -5.141218     -5.714838      1.207104
  H      -5.069241     -7.446526      1.644428
  H      -1.962913     -4.041047      0.614247
  H      -3.684339     -4.356841      0.352535
  H      -1.674320     -5.831137      2.110623
  H      -2.644165     -6.511641      0.773398
  C      -3.308558     -1.634416      0.574602
  C      -3.023488     -2.068623      2.016103
  C      -1.617752     -1.588639      2.498453
  C      -0.466218     -2.419702      2.013586
  C      -0.097815     -3.573422      2.722838
  C       0.916105     -4.411709      2.266663
  C       1.613419     -4.121052      1.087749
  C       2.751261     -5.006487      0.621933
  C       4.011468     -4.780509      1.431237
  C       4.834821     -3.676621      1.172543
  C       5.960543     -3.422440      1.957592
  C       6.280579     -4.271335      3.019941
  C       5.470923     -5.378031      3.285532
  C       4.347027     -5.629599      2.495159
  C       1.266271     -2.957674      0.387570
  C       0.244013     -2.121181      0.842097
  C      -7.799473     -4.957062      5.187628
  C      -6.931668     -4.120838      4.241911
  C      -7.751387     -3.501666      3.077307
  C      -8.798718     -2.536998      3.561623
  C     -10.150191     -2.902100      3.656254
  C     -11.100871     -2.020651      4.167188
  C     -10.734622     -0.737929      4.598909
  C     -11.768430      0.196672      5.186725
  C     -12.297350     -0.275387      6.527211
  C     -13.669212     -0.462829      6.734115
  C     -14.156132     -0.899660      7.969473
  C     -13.272380     -1.155452      9.018661
  C     -11.899754     -0.972570      8.823161
  C     -11.418476     -0.539415      7.588180
  C      -9.388916     -0.367137      4.495827
  C      -8.436513     -1.251892      3.986682
  C      -3.718831     -7.013464      7.172520
  C      -3.294884     -5.636980      6.644240
  C      -2.113142     -5.023691      7.455680
  C      -0.773859     -5.651535      7.187478
  C      -0.367962     -6.847992      7.796936
  C       0.842881     -7.454187      7.458314
  C       1.697417     -6.881841      6.507431
  C       3.024713     -7.526699      6.169237
  C       4.117948     -7.151037      7.149852
  C       4.587816     -8.075774      8.090250
  C       5.578104     -7.722137      9.010681
  C       6.114927     -6.433811      9.001623
  C       5.652708     -5.501642      8.067678
  C       4.661692     -5.858491      7.153100
  C       1.312738     -5.669359      5.921051
  C       0.101248     -5.067382      6.260170
  H      -4.302247     -1.976191      0.250480
  H      -2.563472     -2.016235     -0.137428
  H      -3.292653     -0.536707      0.516605
  H      -3.743232     -1.542273      2.658075
  H      -1.492359     -0.537689      2.192380
  H      -1.641408     -1.617049      3.598361
  H      -0.633834     -3.820612      3.640902
  H       1.174409     -5.302523      2.844820
  H       2.952384     -4.799237     -0.439866
  H       2.455851     -6.063493      0.703490
  H       4.586062     -3.005167      0.347144
  H       6.590931     -2.558677      1.738110
  H       7.159763     -4.075183      3.635905
  H       5.719077     -6.049231      4.109615
  H       3.721845     -6.501684      2.703566
  H       1.803657     -2.703740     -0.529654
  H      -0.009611     -1.222977      0.273381
  H      -7.181959     -5.371634      5.997235
  H      -8.588430     -4.336788      5.634200
  H      -8.288406     -5.790794      4.661377
  H      -6.520819     -3.278607      4.817062
  H      -7.033329     -2.983941      2.422243
  H      -8.224689     -4.301655      2.486079
  H     -10.458112     -3.897018      3.324960
  H     -12.145633     -2.332878      4.240623
  H     -11.323750      1.198614      5.299387
  H     -12.615990      0.301423      4.491545
  H     -14.364308     -0.265057      5.914399
  H     -15.229268     -1.042281      8.110085
  H     -13.649031     -1.498058      9.983895
  H     -11.200885     -1.171801      9.637823
  H     -10.343998     -0.411528      7.437468
  H      -9.082762      0.631753      4.816952
  H      -7.391142     -0.939851      3.915892
  H      -4.543950     -7.416176      6.567327
  H      -2.897109     -7.742370      7.161998
  H      -4.065492     -6.923645      8.212477
  H      -4.144125     -4.960486      6.822923
  H      -2.063593     -3.956148      7.194009
  H      -2.365558     -5.093077      8.526824
  H      -1.007038     -7.316010      8.548956
  H       1.132112     -8.388821      7.945611
  H       3.325490     -7.222730      5.154196
  H       2.914052     -8.621411      6.162683
  H       4.174419     -9.087319      8.098120
  H       5.932256     -8.458165      9.734993
  H       6.890298     -6.156641      9.717756
  H       6.066091     -4.491449      8.051716
  H       4.298442     -5.120421      6.434717
  H       1.962148     -5.186003      5.187106
  H      -0.183463     -4.122109      5.793955
  N      -3.824331     -2.806923      5.037949
  H      -3.779447     -2.004579      5.664186
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.424905691795
  N      -3.216661     -3.510442      2.275680
  C      -2.883987     -4.369988      1.146501
  C      -2.646680     -5.786811      1.629462
  N      -3.653817     -6.160443      2.643120
  C      -4.993190     -6.418615      2.068658
  C      -6.047021     -6.151104      3.133694
  N      -5.757711     -4.866639      3.769065
  Mo     -3.893395     -4.260460      4.013892
  N      -3.050533     -5.627901      5.221102
  C      -2.300271     -6.702065      4.594168
  C      -3.166106     -7.282146      3.480516
  H      -2.036819     -7.500219      5.304241
  H      -1.339887     -6.341937      4.180381
  H      -4.038099     -7.775315      3.931360
  H      -2.628883     -8.021871      2.857779
  H      -7.041588     -6.156717      2.654990
  H      -6.052170     -6.971306      3.879160
  H      -5.138558     -5.715119      1.237386
  H      -5.063015     -7.447915      1.670227
  H      -1.966687     -4.035229      0.632789
  H      -3.690039     -4.351418      0.384476
  H      -1.666717     -5.829181      2.123949
  H      -2.642189     -6.506364      0.788748
  C      -3.317050     -1.625860      0.615833
  C      -3.014742     -2.068703      2.051461
  C      -1.602834     -1.594600      2.521681
  C      -0.459527     -2.428912      2.023019
  C      -0.084580     -3.582454      2.729840
  C       0.923377     -4.421415      2.262678
  C       1.606456     -4.133417      1.074530
  C       2.741558     -5.021479      0.606822
  C       3.984044     -4.826996      1.451071
  C       4.760057     -3.667754      1.313911
  C       5.862452     -3.441976      2.138817
  C       6.206030     -4.374484      3.121612
  C       5.444814     -5.536277      3.264858
  C       4.344208     -5.759848      2.433026
  C       1.250574     -2.973154      0.374653
  C       0.234733     -2.134573      0.841073
  C      -7.792634     -4.952683      5.212034
  C      -6.918028     -4.120922      4.269064
  C      -7.729273     -3.501146      3.098860
  C      -8.778783     -2.533812      3.572791
  C     -10.133711     -2.891323      3.643921
  C     -11.087645     -2.005754      4.141716
  C     -10.720923     -0.726911      4.584690
  C     -11.758883      0.212744      5.157013
  C     -12.314784     -0.258148      6.487096
  C     -13.692209     -0.427934      6.671592
  C     -14.204622     -0.861536      7.897806
  C     -13.341209     -1.132018      8.960282
  C     -11.963274     -0.967022      8.787157
  C     -11.456546     -0.536875      7.561209
  C      -9.371221     -0.364147      4.506469
  C      -8.415823     -1.252572      4.009253
  C      -3.711251     -7.050695      7.175691
  C      -3.291947     -5.666213      6.664473
  C      -2.120503     -5.053636      7.492181
  C      -0.773166     -5.654566      7.205463
  C      -0.343010     -6.854412      7.791883
  C       0.872510     -7.437218      7.429817
  C       1.705991     -6.838797      6.475812
  C       3.034763     -7.463757      6.106240
  C       4.141447     -7.090703      7.072614
  C       4.642573     -8.025823      7.986702
  C       5.646725     -7.675444      8.893325
  C       6.166694     -6.380051      8.896179
  C       5.674080     -5.438158      7.987824
  C       4.669215     -5.791644      7.087080
  C       1.297395     -5.622637      5.913711
  C       0.082146     -5.043023      6.277896
  H      -4.316104     -1.962719      0.302935
  H      -2.582878     -2.006807     -0.107885
  H      -3.298040     -0.527836      0.563076
  H      -3.725723     -1.544934      2.704848
  H      -1.477047     -0.543114      2.217362
  H      -1.615202     -1.626644      3.621629
  H      -0.609534     -3.828459      3.654580
  H       1.192139     -5.310057      2.839514
  H       2.965863     -4.791881     -0.445970
  H       2.432884     -6.076686      0.657634
  H       4.489476     -2.928952      0.555634
  H       6.455491     -2.533779      2.015263
  H       7.065536     -4.199330      3.770888
  H       5.710391     -6.270923      4.026967
  H       3.756005     -6.674494      2.544292
  H       1.776340     -2.722141     -0.550150
  H      -0.024565     -1.236570      0.274548
  H      -7.180483     -5.366794      6.026055
  H      -8.582559     -4.329249      5.652724
  H      -8.281048     -5.786781      4.685746
  H      -6.506097     -3.279343      4.844461
  H      -7.005340     -2.985232      2.448665
  H      -8.198285     -4.301580      2.504782
  H     -10.441818     -3.883099      3.303385
  H     -12.135628     -2.311319      4.195580
  H     -11.309628      1.211460      5.280132
  H     -12.593443      0.325159      4.447391
  H     -14.371502     -0.218460      5.841505
  H     -15.281745     -0.990103      8.020849
  H     -13.737780     -1.472249      9.918408
  H     -11.280157     -1.177935      9.612243
  H     -10.378129     -0.422747      7.428209
  H      -9.064561      0.631405      4.837415
  H      -7.367513     -0.946646      3.956606
  H      -4.531438     -7.450859      6.561949
  H      -2.885859     -7.775489      7.160531
  H      -4.063655     -6.974231      8.214782
  H      -4.147464     -4.997421      6.844084
  H      -2.088018     -3.979708      7.255011
  H      -2.370425     -5.151922      8.561541
  H      -0.967037     -7.343431      8.543370
  H       1.181698     -8.374977      7.898723
  H       3.314433     -7.141081      5.091085
  H       2.935619     -8.559445      6.085166
  H       4.242442     -9.042790      7.984844
  H       6.024847     -8.419221      9.597395
  H       6.952756     -6.105103      9.601538
  H       6.074719     -4.422660      7.980861
  H       4.284396     -5.047034      6.386983
  H       1.931533     -5.119414      5.179571
  H      -0.224867     -4.096185      5.829124
  N      -3.808056     -2.817750      5.074422
  H      -3.766361     -2.018434      5.704789
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.425116277090
  N      -3.205436     -3.495860      2.314373
  C      -2.887072     -4.348430      1.175248
  C      -2.640790     -5.767330      1.646752
  N      -3.637465     -6.149782      2.667177
  C      -4.981087     -6.409430      2.104074
  C      -6.026650     -6.149245      3.179013
  N      -5.736564     -4.865085      3.814741
  Mo     -3.872107     -4.256134      4.050999
  N      -3.016581     -5.628817      5.244161
  C      -2.265423     -6.694955      4.603240
  C      -3.138746     -7.273289      3.495033
  H      -1.988631     -7.495703      5.305011
  H      -1.312048     -6.325512      4.182033
  H      -4.005265     -7.770039      3.952815
  H      -2.605784     -8.009788      2.864739
  H      -7.024561     -6.157700      2.707434
  H      -6.022701     -6.971200      3.922482
  H      -5.135998     -5.702358      1.277445
  H      -5.052243     -7.437122      1.701673
  H      -1.977824     -4.009253      0.650728
  H      -3.703987     -4.327419      0.425151
  H      -1.655924     -5.808930      2.131623
  H      -2.642213     -6.481649      0.801565
  C      -3.335260     -1.596105      0.671652
  C      -3.006089     -2.053042      2.097425
  C      -1.584653     -1.587667      2.547734
  C      -0.457354     -2.434970      2.034779
  C      -0.079200     -3.585960      2.744827
  C       0.913137     -4.435779      2.264944
  C       1.575264     -4.163383      1.061272
  C       2.701436     -5.064428      0.597467
  C       3.927877     -4.890976      1.469353
  C       4.655699     -3.692956      1.433198
  C       5.735332     -3.485438      2.291333
  C       6.103139     -4.474411      3.209353
  C       5.390709     -5.674136      3.251314
  C       4.313382     -5.879859      2.383654
  C       1.213504     -3.009519      0.355365
  C       0.213296     -2.158657      0.835019
  C      -7.776880     -4.941615      5.251181
  C      -6.896006     -4.114499      4.310592
  C      -7.698477     -3.494714      3.134333
  C      -8.752975     -2.526615      3.595047
  C     -10.111524     -2.875381      3.631198
  C     -11.071479     -1.985782      4.110165
  C     -10.706879     -0.712534      4.571057
  C     -11.752384      0.232778      5.120280
  C     -12.354593     -0.242930      6.428418
  C     -13.739271     -0.395074      6.569500
  C     -14.294878     -0.830907      7.776055
  C     -13.468118     -1.121701      8.862206
  C     -12.083335     -0.974553      8.732457
  C     -11.533463     -0.541884      7.525984
  C      -9.352798     -0.359394      4.530417
  C      -8.391737     -1.250972      4.049729
  C      -3.684612     -7.081558      7.174897
  C      -3.264729     -5.689057      6.685775
  C      -2.100469     -5.084326      7.530838
  C      -0.747125     -5.661260      7.225758
  C      -0.294270     -6.862948      7.792435
  C       0.924993     -7.423889      7.409492
  C       1.736379     -6.804583      6.448922
  C       3.063948     -7.413809      6.048189
  C       4.186115     -7.045679      6.998464
  C       4.724907     -7.994423      7.877041
  C       5.745907     -7.649696      8.766981
  C       6.246024     -6.346496      8.787518
  C       5.717452     -5.392027      7.913023
  C       4.695660     -5.739601      7.029102
  C       1.305034     -5.587098      5.907453
  C       0.088425     -5.026352      6.296998
  H      -4.342806     -1.924328      0.376893
  H      -2.619199     -1.976040     -0.070439
  H      -3.310251     -0.497696      0.627388
  H      -3.703495     -1.533875      2.768375
  H      -1.454700     -0.537904      2.238941
  H      -1.581327     -1.618457      3.647691
  H      -0.588940     -3.821261      3.680807
  H       1.191605     -5.320344      2.843435
  H       2.945084     -4.830857     -0.450494
  H       2.375929     -6.115206      0.636078
  H       4.361498     -2.908318      0.731907
  H       6.290355     -2.546263      2.248133
  H       6.942687     -4.312415      3.887636
  H       5.672942     -6.451356      3.963723
  H       3.761770     -6.822993      2.413955
  H       1.722776     -2.771715     -0.582176
  H      -0.049672     -1.263034      0.266357
  H      -7.169992     -5.354570      6.069905
  H      -8.568050     -4.314961      5.685370
  H      -8.264512     -5.776751      4.725621
  H      -6.482258     -3.273522      4.885598
  H      -6.968251     -2.978613      2.491085
  H      -8.159302     -4.296547      2.535734
  H     -10.417811     -3.862582      3.275895
  H     -12.122991     -2.283178      4.134450
  H     -11.296359      1.225281      5.266783
  H     -12.563299      0.361148      4.386279
  H     -14.390081     -0.169289      5.720956
  H     -15.377022     -0.945161      7.865186
  H     -13.898457     -1.463858      9.805023
  H     -11.428644     -1.201460      9.576224
  H     -10.449961     -0.441203      7.427133
  H      -9.047535      0.631278      4.877017
  H      -7.340295     -0.952153      4.024004
  H      -4.508740     -7.468313      6.557529
  H      -2.861418     -7.808393      7.141557
  H      -4.032332     -7.023245      8.216729
  H      -4.123599     -5.025456      6.870999
  H      -2.082047     -4.004515      7.320268
  H      -2.347421     -5.212602      8.597569
  H      -0.903245     -7.369167      8.545107
  H       1.253973     -8.362504      7.863268
  H       3.322872     -7.074213      5.033317
  H       2.972500     -8.509892      6.013073
  H       4.340409     -9.017366      7.860775
  H       6.152566     -8.403510      9.444056
  H       7.044971     -6.075460      9.479936
  H       6.103443     -4.370765      7.919290
  H       4.285880     -4.986484      6.352629
  H       1.924744     -5.067750      5.171967
  H      -0.240012     -4.078974      5.864614
  N      -3.783458     -2.820425      5.120917
  H      -3.744263     -2.025802      5.757392
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.425404286559
  N      -3.214143     -3.504666      2.334613
  C      -2.882856     -4.351002      1.194229
  C      -2.637874     -5.772763      1.660277
  N      -3.641223     -6.164235      2.671806
  C      -4.979313     -6.426799      2.096432
  C      -6.035565     -6.173720      3.163350
  N      -5.754161     -4.892649      3.808933
  Mo     -3.894412     -4.275263      4.061840
  N      -3.037592     -5.646225      5.254743
  C      -2.278498     -6.707181      4.615226
  C      -3.143981     -7.288059      3.501163
  H      -1.999199     -7.505998      5.318189
  H      -1.325927     -6.331316      4.198261
  H      -4.011229     -7.789102      3.952579
  H      -2.605083     -8.021610      2.872407
  H      -7.029602     -6.181952      2.683670
  H      -6.036434     -6.999970      3.902052
  H      -5.130283     -5.717447      1.271101
  H      -5.042490     -7.453268      1.689571
  H      -1.969623     -4.007329      0.679511
  H      -3.693193     -4.327608      0.436596
  H      -1.655518     -5.816466      2.150431
  H      -2.631804     -6.481685      0.810534
  C      -3.308411     -1.596117      0.700445
  C      -3.014311     -2.058608      2.130497
  C      -1.607411     -1.586451      2.621947
  C      -0.456163     -2.411553      2.125299
  C      -0.097132     -3.582776      2.811855
  C       0.902519     -4.424230      2.331894
  C       1.597803     -4.117524      1.153340
  C       2.708146     -5.021501      0.656782
  C       3.943723     -4.944739      1.533043
  C       4.736796     -3.787269      1.544629
  C       5.835539     -3.680262      2.397728
  C       6.160842     -4.732037      3.259245
  C       5.386491     -5.892675      3.249424
  C       4.287803     -5.996467      2.391482
  C       1.266974     -2.933231      0.483208
  C       0.254180     -2.095851      0.959260
  C      -7.805824     -4.972941      5.228896
  C      -6.918297     -4.143647      4.296687
  C      -7.717020     -3.520565      3.120335
  C      -8.763332     -2.545343      3.584363
  C     -10.124068     -2.884612      3.626432
  C     -11.076066     -1.987952      4.108993
  C     -10.700965     -0.716263      4.565138
  C     -11.736154      0.239708      5.114959
  C     -12.346509     -0.230041      6.421038
  C     -13.732756     -0.371083      6.558429
  C     -14.295007     -0.800779      7.764120
  C     -13.473434     -1.096647      8.852879
  C     -12.087137     -0.961270      8.726513
  C     -11.530667     -0.534510      7.521019
  C      -9.344610     -0.372662      4.518118
  C      -8.391492     -1.271897      4.036732
  C      -3.687524     -7.104650      7.189588
  C      -3.286124     -5.708730      6.696248
  C      -2.124616     -5.089770      7.532312
  C      -0.768510     -5.646077      7.206554
  C      -0.285768     -6.838393      7.767954
  C       0.936446     -7.379673      7.365992
  C       1.722051     -6.746378      6.393224
  C       3.054098     -7.326698      5.967996
  C       4.185678     -6.940836      6.899159
  C       4.771693     -7.884356      7.752048
  C       5.803588     -7.521457      8.622191
  C       6.266250     -6.204586      8.649036
  C       5.689022     -5.254377      7.801093
  C       4.657388     -5.620731      6.936701
  C       1.258035     -5.538945      5.855915
  C       0.037676     -4.999954      6.259327
  H      -4.307717     -1.924884      0.379712
  H      -2.573171     -1.971305     -0.025416
  H      -3.284230     -0.497653      0.661870
  H      -3.731371     -1.547410      2.787442
  H      -1.478827     -0.530312      2.335637
  H      -1.634288     -1.636321      3.721057
  H      -0.637259     -3.846894      3.722669
  H       1.153707     -5.330918      2.888886
  H       2.963489     -4.739582     -0.376426
  H       2.352966     -6.063752      0.632025
  H       4.477192     -2.954747      0.886192
  H       6.439230     -2.770654      2.392822
  H       7.015150     -4.648536      3.933259
  H       5.637430     -6.717338      3.917512
  H       3.687030     -6.909497      2.386444
  H       1.801245     -2.668389     -0.432908
  H       0.007804     -1.183311      0.410333
  H      -7.205909     -5.387507      6.051714
  H      -8.600774     -4.347540      5.658450
  H      -8.289105     -5.806815      4.697410
  H      -6.508463     -3.304411      4.876944
  H      -6.985762     -3.009584      2.474240
  H      -8.185907     -4.319829      2.524408
  H     -10.438482     -3.870821      3.275346
  H     -12.129110     -2.279209      4.139474
  H     -11.267633      1.226016      5.264550
  H     -12.543548      0.380958      4.379390
  H     -14.379540     -0.140831      5.708039
  H     -15.378228     -0.906099      7.850590
  H     -13.908962     -1.433546      9.795179
  H     -11.436519     -1.192201      9.572303
  H     -10.446116     -0.443190      7.424681
  H      -9.031281      0.616477      4.861982
  H      -7.338096     -0.980385      4.007762
  H      -4.520562     -7.495842      6.587230
  H      -2.860519     -7.826875      7.141871
  H      -4.016115     -7.049745      8.237790
  H      -4.150831     -5.054113      6.883403
  H      -2.124441     -4.009179      7.323645
  H      -2.358487     -5.223569      8.601246
  H      -0.876235     -7.354134      8.528952
  H       1.288785     -8.311376      7.816185
  H       3.286632     -6.974225      4.950663
  H       2.983500     -8.424094      5.927476
  H       4.416198     -8.917637      7.730777
  H       6.248088     -8.271763      9.279004
  H       7.073287     -5.919251      9.326084
  H       6.045173     -4.222330      7.812573
  H       4.209507     -4.872002      6.280119
  H       1.855563     -5.012575      5.108782
  H      -0.315175     -4.065706      5.817578
  N      -3.818341     -2.843238      5.136490
  H      -3.786181     -2.052538      5.778143
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.425607863463
  N      -3.237353     -3.520195      2.345975
  C      -2.909444     -4.364651      1.202876
  C      -2.653554     -5.785705      1.664466
  N      -3.646614     -6.183905      2.683220
  C      -4.987700     -6.453653      2.118705
  C      -6.036298     -6.208446      3.194773
  N      -5.756563     -4.927426      3.840780
  Mo     -3.897362     -4.299407      4.076694
  N      -3.018294     -5.662569      5.259978
  C      -2.261449     -6.720000      4.610784
  C      -3.136176     -7.305325      3.507026
  H      -1.968582     -7.516474      5.310704
  H      -1.316707     -6.337759      4.182909
  H      -3.996712     -7.809856      3.967388
  H      -2.600997     -8.036606      2.872424
  H      -7.033556     -6.221061      2.721828
  H      -6.028212     -7.036285      3.931659
  H      -5.149174     -5.742963      1.296474
  H      -5.048096     -7.479592      1.710146
  H      -2.002192     -4.015408      0.681276
  H      -3.726019     -4.345375      0.452144
  H      -1.667080     -5.826167      2.145989
  H      -2.651108     -6.492676      0.813009
  C      -3.363519     -1.613030      0.709621
  C      -3.057468     -2.072729      2.138154
  C      -1.654816     -1.585613      2.624712
  C      -0.499524     -2.398765      2.118476
  C      -0.135214     -3.576848      2.790366
  C       0.878409     -4.399069      2.307557
  C       1.582338     -4.066608      1.141290
  C       2.714924     -4.946796      0.654468
  C       3.928955     -4.871710      1.560272
  C       4.707538     -3.705427      1.610525
  C       5.794203     -3.607097      2.479619
  C       6.122117     -4.676306      3.318810
  C       5.360893     -5.844529      3.271925
  C       4.273607     -5.939106      2.398369
  C       1.238621     -2.881681      0.479911
  C       0.211488     -2.063092      0.958600
  C      -7.808114     -5.004567      5.260683
  C      -6.921436     -4.178032      4.325723
  C      -7.720202     -3.562002      3.145365
  C      -8.756487     -2.571437      3.598788
  C     -10.121507     -2.892688      3.637538
  C     -11.064510     -1.978114      4.103814
  C     -10.675484     -0.706420      4.547764
  C     -11.700966      0.272006      5.075965
  C     -12.341236     -0.176755      6.374724
  C     -13.731740     -0.292003      6.490279
  C     -14.321268     -0.701530      7.689900
  C     -13.523110     -1.003040      8.794351
  C     -12.132744     -0.893675      8.689737
  C     -11.549112     -0.486866      7.490303
  C      -9.314186     -0.381817      4.506923
  C      -8.370356     -1.298318      4.040420
  C      -3.663166     -7.133028      7.187604
  C      -3.259924     -5.734879      6.702479
  C      -2.095855     -5.121037      7.541702
  C      -0.739193     -5.677774      7.219711
  C      -0.253604     -6.863780      7.792696
  C       0.968030     -7.407817      7.393738
  C       1.748602     -6.785152      6.409922
  C       3.073657     -7.374916      5.976214
  C       4.221890     -6.982252      6.883442
  C       4.825284     -7.919694      7.730805
  C       5.875655     -7.551077      8.576118
  C       6.340061     -6.234658      8.582196
  C       5.746951     -5.291023      7.737809
  C       4.697330     -5.662911      6.898020
  C       1.282418     -5.583189      5.862932
  C       0.063950     -5.039241      6.265763
  H      -4.362215     -1.949596      0.395036
  H      -2.630216     -1.982710     -0.020905
  H      -3.347853     -0.514404      0.670592
  H      -3.777627     -1.570843      2.798740
  H      -1.538283     -0.527240      2.341790
  H      -1.676810     -1.639995      3.723679
  H      -0.678982     -3.858428      3.693262
  H       1.137742     -5.310109      2.853246
  H       2.990771     -4.646030     -0.368175
  H       2.372385     -5.992486      0.604574
  H       4.446647     -2.860055      0.969128
  H       6.386697     -2.690504      2.505108
  H       6.966262     -4.599028      4.006133
  H       5.611617     -6.682311      3.924369
  H       3.681359     -6.857157      2.365792
  H       1.779433     -2.597102     -0.426385
  H      -0.039640     -1.144800      0.421557
  H      -7.208482     -5.416451      6.085120
  H      -8.603462     -4.378017      5.687970
  H      -8.291252     -5.840510      4.732256
  H      -6.511725     -3.335882      4.901754
  H      -6.987020     -3.065089      2.490429
  H      -8.196856     -4.364963      2.560772
  H     -10.446830     -3.878318      3.294982
  H     -12.121555     -2.254840      4.130454
  H     -11.215236      1.249665      5.227350
  H     -12.493480      0.425368      4.326679
  H     -14.360399     -0.056783      5.627723
  H     -15.407482     -0.786622      7.759302
  H     -13.979972     -1.324157      9.732023
  H     -11.500297     -1.129242      9.547920
  H     -10.461646     -0.416167      7.410996
  H      -8.989992      0.606507      4.842845
  H      -7.312991     -1.021235      4.014574
  H      -4.507711     -7.511177      6.592833
  H      -2.842742     -7.861061      7.120607
  H      -3.976629     -7.087035      8.240842
  H      -4.123700     -5.080455      6.896284
  H      -2.095125     -4.039807      7.336595
  H      -2.332509     -5.257746      8.609469
  H      -0.843277     -7.371729      8.559610
  H       1.322993     -8.334685      7.852005
  H       3.292204     -7.035794      4.952040
  H       2.997827     -8.472494      5.950230
  H       4.467807     -8.952499      7.725877
  H       6.332868     -8.296245      9.230039
  H       7.161254     -5.944521      9.239904
  H       6.105579     -4.259810      7.732342
  H       4.239687     -4.920569      6.240851
  H       1.879250     -5.067321      5.107489
  H      -0.291328     -4.109858      5.816192
  N      -3.826132     -2.866532      5.152018
  H      -3.797643     -2.077472      5.795916
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.425683485131
  N      -3.247606     -3.528480      2.328216
  C      -2.923256     -4.373873      1.185120
  C      -2.665128     -5.794753      1.645610
  N      -3.652526     -6.193960      2.669096
  C      -4.996573     -6.463500      2.112021
  C      -6.038683     -6.218572      3.194531
  N      -5.755376     -4.938475      3.839546
  Mo     -3.894743     -4.307683      4.064197
  N      -3.012234     -5.671544      5.241867
  C      -2.257144     -6.727754      4.588452
  C      -3.137093     -7.315238      3.490046
  H      -1.955707     -7.521644      5.287619
  H      -1.317082     -6.341667      4.153944
  H      -3.994928     -7.820791      3.954202
  H      -2.604711     -8.046106      2.852583
  H      -7.038916     -6.231444      2.728015
  H      -6.026221     -7.046800      3.931002
  H      -5.162453     -5.752081      1.291325
  H      -5.058962     -7.489139      1.703013
  H      -2.018173     -4.023730      0.659882
  H      -3.742866     -4.355489      0.437676
  H      -1.676256     -5.836293      2.121448
  H      -2.666890     -6.500985      0.793534
  C      -3.390077     -1.630522      0.683684
  C      -3.079135     -2.080798      2.113826
  C      -1.678581     -1.582034      2.593921
  C      -0.519632     -2.394025      2.094174
  C      -0.146907     -3.562441      2.778703
  C       0.876372     -4.379135      2.308184
  C       1.581965     -4.051038      1.141623
  C       2.727955     -4.922645      0.672774
  C       3.922858     -4.848534      1.602199
  C       4.689556     -3.676375      1.681275
  C       5.766589     -3.584391      2.562694
  C       6.096793     -4.666070      3.385167
  C       5.345199     -5.839165      3.311788
  C       4.266890     -5.926724      2.426436
  C       1.227642     -2.877733      0.465826
  C       0.191283     -2.063729      0.933066
  C      -7.802745     -5.011330      5.265328
  C      -6.917667     -4.186796      4.327414
  C      -7.720527     -3.571063      3.149719
  C      -8.749880     -2.574700      3.605960
  C     -10.116440     -2.887828      3.649815
  C     -11.052445     -1.967451      4.118700
  C     -10.654568     -0.697732      4.559931
  C     -11.671825      0.287817      5.090423
  C     -12.320154     -0.160312      6.385073
  C     -13.712027     -0.259525      6.497770
  C     -14.308356     -0.668584      7.694107
  C     -13.515724     -0.985822      8.798032
  C     -12.124027     -0.892852      8.696141
  C     -11.533657     -0.486435      7.500003
  C      -9.291473     -0.381272      4.514284
  C      -8.354729     -1.303575      4.045508
  C      -3.660450     -7.149410      7.163311
  C      -3.258301     -5.749592      6.683065
  C      -2.098519     -5.135269      7.528740
  C      -0.740181     -5.691685      7.213907
  C      -0.255851     -6.872426      7.798507
  C       0.967257     -7.419255      7.408668
  C       1.750704     -6.804292      6.422440
  C       3.076308     -7.397400      5.996155
  C       4.229147     -6.986463      6.889190
  C       4.841923     -7.909253      7.745577
  C       5.898310     -7.525273      8.576396
  C       6.359146     -6.207844      8.558492
  C       5.756452     -5.278583      7.705022
  C       4.700834     -5.665552      6.879845
  C       1.285272     -5.607865      5.862963
  C       0.065003     -5.060713      6.256506
  H      -4.388514     -1.971708      0.373414
  H      -2.657686     -2.001484     -0.047040
  H      -3.377850     -0.532191      0.638620
  H      -3.801966     -1.580502      2.772978
  H      -1.568236     -0.525985      2.300258
  H      -1.699111     -1.625198      3.693388
  H      -0.688869     -3.837251      3.684674
  H       1.143624     -5.281574      2.863977
  H       3.023919     -4.615160     -0.342106
  H       2.391793     -5.969634      0.609849
  H       4.428511     -2.822657      1.051099
  H       6.350618     -2.663286      2.610365
  H       6.933535     -4.593799      4.081862
  H       5.596249     -6.686621      3.952152
  H       3.682211     -6.848569      2.372255
  H       1.769808     -2.596652     -0.440673
  H      -0.066604     -1.153046      0.386445
  H      -7.202113     -5.423421      6.088846
  H      -8.596583     -4.383753      5.693954
  H      -8.288213     -5.847083      4.738699
  H      -6.504626     -3.344941      4.901382
  H      -6.989536     -3.079220      2.488530
  H      -8.203925     -4.373892      2.570620
  H     -10.448648     -3.872074      3.310049
  H     -12.110802     -2.238336      4.150107
  H     -11.176294      1.259592      5.247945
  H     -12.460509      0.454021      4.339779
  H     -14.336390     -0.012009      5.635597
  H     -15.395573     -0.741129      7.761224
  H     -13.977904     -1.306532      9.733173
  H     -11.495888     -1.140907      9.553904
  H     -10.445327     -0.429039      7.422511
  H      -8.960390      0.605214      4.848734
  H      -7.295819     -1.032963      4.016429
  H      -4.506631     -7.524246      6.568822
  H      -2.841080     -7.878258      7.092546
  H      -3.971719     -7.107361      8.217297
  H      -4.124768     -5.097946      6.875293
  H      -2.098995     -4.053652      7.326093
  H      -2.341139     -5.274641      8.594695
  H      -0.849416     -7.373456      8.566961
  H       1.321518     -8.341900      7.875805
  H       3.288760     -7.076425      4.965159
  H       3.002625     -8.495386      5.990294
  H       4.486812     -8.942739      7.759519
  H       6.363131     -8.259139      9.237622
  H       7.185017     -5.905532      9.204685
  H       6.112533     -4.246812      7.680876
  H       4.236847     -4.935200      6.213913
  H       1.886326     -5.100708      5.104535
  H      -0.288721     -4.135256      5.798068
  N      -3.816672     -2.873632      5.136544
  H      -3.785154     -2.086162      5.782156
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.425745534420
  N      -3.260253     -3.522630      2.305944
  C      -2.936016     -4.367374      1.162932
  C      -2.672175     -5.787606      1.622067
  N      -3.652445     -6.190166      2.650936
  C      -4.998480     -6.464109      2.101405
  C      -6.035224     -6.222174      3.189855
  N      -5.751689     -4.942599      3.834882
  Mo     -3.891792     -4.303152      4.047312
  N      -2.996584     -5.662621      5.218590
  C      -2.243885     -6.717945      4.561690
  C      -3.128900     -7.309494      3.469660
  H      -1.933357     -7.508484      5.260959
  H      -1.308658     -6.328289      4.119693
  H      -3.982644     -7.817506      3.938497
  H      -2.598244     -8.039218      2.829407
  H      -7.038175     -6.236985      2.729372
  H      -6.017191     -7.051170      3.925445
  H      -5.170804     -5.753373      1.281474
  H      -5.059380     -7.489992      1.692764
  H      -2.032915     -4.013906      0.636016
  H      -3.757260     -4.351239      0.417172
  H      -1.680311     -5.828368      2.091544
  H      -2.677277     -6.492884      0.769187
  C      -3.414540     -1.630085      0.656537
  C      -3.101963     -2.074213      2.087951
  C      -1.703479     -1.566353      2.564477
  C      -0.541646     -2.376603      2.068573
  C      -0.165692     -3.541452      2.757755
  C       0.860719     -4.356395      2.291758
  C       1.568317     -4.028764      1.126451
  C       2.718225     -4.897174      0.662739
  C       3.894661     -4.852354      1.615321
  C       4.658849     -3.683907      1.746314
  C       5.725411     -3.624764      2.643141
  C       6.047320     -4.736410      3.428242
  C       5.296302     -5.905780      3.304543
  C       4.228089     -5.959748      2.404701
  C       1.212899     -2.857510      0.447824
  C       0.172059     -2.045957      0.909610
  C      -7.796867     -5.017825      5.264237
  C      -6.913989     -4.192278      4.324992
  C      -7.721427     -3.577402      3.150143
  C      -8.745548     -2.577839      3.611288
  C     -10.112422     -2.887358      3.664167
  C     -11.042963     -1.964756      4.139408
  C     -10.639194     -0.695835      4.576995
  C     -11.650238      0.293066      5.112954
  C     -12.306623     -0.160599      6.401277
  C     -13.699494     -0.248268      6.509653
  C     -14.302430     -0.662971      7.700647
  C     -13.515506     -0.997318      8.803479
  C     -12.122840     -0.915966      8.705874
  C     -11.525912     -0.504073      7.515027
  C      -9.275661     -0.382746      4.521904
  C      -8.344336     -1.307569      4.047860
  C      -3.638138     -7.145317      7.138498
  C      -3.242592     -5.743674      6.659347
  C      -2.084417     -5.127024      7.504944
  C      -0.726241     -5.690335      7.201597
  C      -0.249624     -6.864707      7.804159
  C       0.975237     -7.419255      7.431470
  C       1.768858     -6.817533      6.445611
  C       3.098057     -7.416793      6.040476
  C       4.248021     -6.986597      6.928216
  C       4.858580     -7.892509      7.803572
  C       5.913886     -7.493113      8.628403
  C       6.375629     -6.176761      8.585289
  C       5.774700     -5.263870      7.713139
  C       4.719863     -5.665878      6.894346
  C       1.309704     -5.628393      5.865313
  C       0.086785     -5.074039      6.240824
  H      -4.411271     -1.976297      0.346575
  H      -2.680210     -1.998861     -0.073264
  H      -3.407360     -0.531926      0.608699
  H      -3.828585     -1.576164      2.744978
  H      -1.597784     -0.511794      2.263972
  H      -1.723156     -1.601956      3.664232
  H      -0.706824     -3.812717      3.665367
  H       1.129732     -5.256432      2.850436
  H       3.037274     -4.569412     -0.338665
  H       2.378213     -5.940607      0.569234
  H       4.405269     -2.808057      1.144113
  H       6.308297     -2.706016      2.731828
  H       6.875948     -4.690005      4.136598
  H       5.539328     -6.776498      3.916668
  H       3.644002     -6.878548      2.309607
  H       1.757788     -2.576141     -0.456880
  H      -0.088361     -1.138135      0.359510
  H      -7.195621     -5.428070      6.088097
  H      -8.592102     -4.391865      5.692621
  H      -8.280704     -5.854828      4.738215
  H      -6.500822     -3.350216      4.898461
  H      -6.993822     -3.088714      2.482971
  H      -8.211007     -4.379961      2.575937
  H     -10.449354     -3.871029      3.327510
  H     -12.101497     -2.233567      4.178943
  H     -11.146939      1.259218      5.280360
  H     -12.434674      0.473419      4.361059
  H     -14.319367      0.012492      5.648228
  H     -15.390351     -0.726626      7.764315
  H     -13.982875     -1.322341      9.734483
  H     -11.499180     -1.177403      9.562865
  H     -10.436987     -0.456023      7.440432
  H      -8.940034      0.603119      4.853526
  H      -7.284961     -1.039755      4.012400
  H      -4.484606     -7.522465      6.546020
  H      -2.816498     -7.871472      7.065924
  H      -3.946659     -7.105438      8.193349
  H      -4.111726     -5.095427      6.851812
  H      -2.082111     -4.046268      7.298063
  H      -2.333026     -5.261492      8.570142
  H      -0.851920     -7.354165      8.573184
  H       1.323396     -8.336762      7.912863
  H       3.314228     -7.118653      5.003302
  H       3.025226     -8.514655      6.058150
  H       4.502437     -8.925120      7.837368
  H       6.377376     -8.214168      9.304422
  H       7.200932     -5.862376      9.226344
  H       6.131823     -4.233167      7.669224
  H       4.258523     -4.949001      6.212347
  H       1.919243     -5.134431      5.104821
  H      -0.260178     -4.153216      5.768433
  N      -3.812848     -2.867578      5.117070
  H      -3.782123     -2.082073      5.765045
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.425792462667
  N      -3.286164     -3.525590      2.265793
  C      -2.958332     -4.375723      1.128703
  C      -2.682215     -5.791169      1.595303
  N      -3.650351     -6.193833      2.635773
  C      -4.999539     -6.480543      2.100952
  C      -6.027705     -6.238439      3.197974
  N      -5.745554     -4.955317      3.835463
  Mo     -3.887840     -4.297956      4.021242
  N      -2.968189     -5.639966      5.190340
  C      -2.219555     -6.698370      4.535176
  C      -3.112328     -7.304192      3.457839
  H      -1.894150     -7.478631      5.239634
  H      -1.292499     -6.306060      4.078208
  H      -3.958892     -7.813893      3.937540
  H      -2.583683     -8.035680      2.817932
  H      -7.035089     -6.260304      2.747618
  H      -5.999441     -7.064343      3.936924
  H      -5.183592     -5.776582      1.277821
  H      -5.056541     -7.509462      1.699434
  H      -2.058615     -4.018119      0.598132
  H      -3.780977     -4.370140      0.384266
  H      -1.685302     -5.825230      2.054657
  H      -2.691548     -6.500843      0.746045
  C      -3.464523     -1.651719      0.597323
  C      -3.148814     -2.077359      2.033610
  C      -1.757037     -1.546111      2.504224
  C      -0.583753     -2.344768      2.016881
  C      -0.190432     -3.497487      2.717600
  C       0.851920     -4.298168      2.263126
  C       1.558839     -3.967347      1.098515
  C       2.727773     -4.816745      0.648601
  C       3.869564     -4.796641      1.640992
  C       4.594256     -3.618624      1.866899
  C       5.634531     -3.588059      2.795583
  C       5.968725     -4.738646      3.516527
  C       5.254917     -5.917955      3.299617
  C       4.211818     -5.942429      2.369916
  C       1.187061     -2.807377      0.409574
  C       0.130119     -2.010283      0.859534
  C      -7.784426     -5.029583      5.275864
  C      -6.908737     -4.207139      4.326707
  C      -7.726740     -3.603154      3.153576
  C      -8.742727     -2.596335      3.617545
  C     -10.108676     -2.903383      3.696722
  C     -11.030097     -1.974620      4.177508
  C     -10.618176     -0.700774      4.592029
  C     -11.619431      0.296947      5.129988
  C     -12.283846     -0.153462      6.414831
  C     -13.677640     -0.222941      6.521919
  C     -14.286825     -0.634625      7.710657
  C     -13.505311     -0.983754      8.812533
  C     -12.111701     -0.920419      8.716324
  C     -11.508619     -0.511848      7.527692
  C      -9.255627     -0.389840      4.509643
  C      -8.333225     -1.321447      4.032231
  C      -3.599973     -7.113386      7.120308
  C      -3.210492     -5.713808      6.631640
  C      -2.048298     -5.093170      7.467527
  C      -0.697332     -5.684713      7.185025
  C      -0.247497     -6.849324      7.824527
  C       0.969594     -7.436874      7.478882
  C       1.782320     -6.878496      6.483951
  C       3.105246     -7.512825      6.114390
  C       4.261466     -7.055141      6.980090
  C       4.855012     -7.926890      7.900090
  C       5.917438     -7.506515      8.704962
  C       6.402998     -6.202810      8.596815
  C       5.818296     -5.323325      7.680554
  C       4.755941     -5.745707      6.882090
  C       1.349525     -5.699385      5.863015
  C       0.134006     -5.111552      6.212257
  H      -4.455662     -2.013528      0.287600
  H      -2.723450     -2.015474     -0.128005
  H      -3.472407     -0.554128      0.540141
  H      -3.884292     -1.582252      2.683329
  H      -1.666261     -0.494069      2.190294
  H      -1.774767     -1.567254      3.604339
  H      -0.727807     -3.766084      3.628626
  H       1.135671     -5.188491      2.830068
  H       3.081476     -4.454745     -0.329158
  H       2.398816     -5.858575      0.508793
  H       4.331918     -2.714049      1.312987
  H       6.187974     -2.661431      2.958848
  H       6.777128     -4.715643      4.248790
  H       5.506739     -6.819641      3.861376
  H       3.655748     -6.867906      2.201025
  H       1.733490     -2.522289     -0.492935
  H      -0.144130     -1.112020      0.300695
  H      -7.179664     -5.428498      6.102543
  H      -8.583021     -4.405266      5.700125
  H      -8.263833     -5.874120      4.758118
  H      -6.496365     -3.359913      4.892972
  H      -7.006687     -3.123364      2.472121
  H      -8.226195     -4.409848      2.593908
  H     -10.452328     -3.890519      3.377632
  H     -12.087699     -2.242459      4.239258
  H     -11.105454      1.256791      5.301461
  H     -12.399602      0.490290      4.376758
  H     -14.293216      0.049289      5.661089
  H     -15.375442     -0.684380      7.773168
  H     -13.977615     -1.306254      9.741827
  H     -11.492325     -1.193292      9.572753
  H     -10.419221     -0.477657      7.453781
  H      -8.913710      0.599925      4.822531
  H      -7.274423     -1.055241      3.976418
  H      -4.446328     -7.497745      6.532591
  H      -2.775798     -7.837021      7.052349
  H      -3.906301     -7.067486      8.175567
  H      -4.080217     -5.065864      6.822692
  H      -2.031800     -4.016391      7.241961
  H      -2.304526     -5.206195      8.533524
  H      -0.866855     -7.304288      8.600883
  H       1.296298     -8.346654      7.988715
  H       3.326249     -7.274200      5.062632
  H       3.017573     -8.607152      6.189217
  H       4.479766     -8.949618      7.984964
  H       6.368047     -8.201433      9.416038
  H       7.234327     -5.872041      9.221494
  H       6.194051     -4.302766      7.586104
  H       4.308078     -5.055399      6.164851
  H       1.975399     -5.242564      5.092400
  H      -0.190415     -4.196080      5.714223
  N      -3.811392     -2.852397      5.077659
  H      -3.784628     -2.066146      5.724839
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.425884120275
  N      -3.280581     -3.513425      2.258191
  C      -2.954632     -4.367756      1.123418
  C      -2.681089     -5.781824      1.595380
  N      -3.649677     -6.178130      2.637693
  C      -4.998946     -6.466193      2.103553
  C      -6.027703     -6.218960      3.198602
  N      -5.744598     -4.933283      3.831741
  Mo     -3.886834     -4.277288      4.015041
  N      -2.961286     -5.612246      5.189162
  C      -2.216830     -6.676119      4.537897
  C      -3.112654     -7.284988      3.464817
  H      -1.894088     -7.455025      5.244842
  H      -1.288555     -6.290119      4.078144
  H      -3.959517     -7.790164      3.948979
  H      -2.586323     -8.021092      2.828272
  H      -7.034564     -6.241031      2.747064
  H      -6.001051     -7.042282      3.940403
  H      -5.182414     -5.765976      1.277028
  H      -5.056785     -7.496916      1.706766
  H      -2.053821     -4.014499      0.592094
  H      -3.776748     -4.362918      0.378506
  H      -1.684466     -5.814888      2.055110
  H      -2.691966     -6.495284      0.749319
  C      -3.446070     -1.639944      0.587868
  C      -3.130975     -2.066655      2.024411
  C      -1.734427     -1.545635      2.493821
  C      -0.565840     -2.352256      2.007775
  C      -0.176853     -3.502908      2.714142
  C       0.859239     -4.312546      2.260720
  C       1.562875     -3.994077      1.090744
  C       2.723136     -4.856336      0.640894
  C       3.869090     -4.836015      1.629797
  C       4.595176     -3.657787      1.851926
  C       5.635198     -3.624726      2.780917
  C       5.966462     -4.772424      3.507637
  C       5.251250     -5.951783      3.294936
  C       4.209792     -5.979589      2.363250
  C       1.195519     -2.836133      0.395621
  C       0.145542     -2.029491      0.845171
  C      -7.779357     -5.009383      5.276920
  C      -6.907345     -4.185938      4.325137
  C      -7.728412     -3.583606      3.153189
  C      -8.750846     -2.584234      3.619420
  C     -10.114355     -2.902041      3.700827
  C     -11.041888     -1.981496      4.185704
  C     -10.638771     -0.705561      4.602943
  C     -11.647118      0.282580      5.145942
  C     -12.310015     -0.180526      6.427204
  C     -13.703471     -0.262054      6.531329
  C     -14.311430     -0.685614      7.716653
  C     -13.529003     -1.034788      8.817986
  C     -12.135694     -0.959361      8.724751
  C     -11.533811     -0.538855      7.539542
  C      -9.278897     -0.383704      4.517965
  C      -8.350311     -1.306992      4.035702
  C      -3.595229     -7.074400      7.127467
  C      -3.199113     -5.678737      6.631983
  C      -2.030893     -5.060372      7.460656
  C      -0.682988     -5.657717      7.174219
  C      -0.238474     -6.828319      7.806819
  C       0.976464     -7.418711      7.457890
  C       1.792627     -6.857304      6.467184
  C       3.115209     -7.493938      6.098655
  C       4.264170     -7.053329      6.982813
  C       4.847105     -7.941566      7.894187
  C       5.901307     -7.536381      8.717532
  C       6.389177     -6.231380      8.637253
  C       5.815043     -5.335686      7.729989
  C       4.761089     -5.743190      6.912671
  C       1.365678     -5.672082      5.853805
  C       0.152188     -5.081963      6.206268
  H      -4.439404     -1.996823      0.279320
  H      -2.707481     -2.008253     -0.137780
  H      -3.448402     -0.542223      0.530173
  H      -3.861170     -1.564733      2.674513
  H      -1.636617     -0.494434      2.178949
  H      -1.751220     -1.566563      3.593941
  H      -0.712858     -3.763925      3.628204
  H       1.140683     -5.200667      2.832356
  H       3.074559     -4.504651     -0.341692
  H       2.385739     -5.896677      0.510410
  H       4.333601     -2.754748      1.295170
  H       6.190015     -2.698279      2.940797
  H       6.774019     -4.747488      4.240904
  H       5.501003     -6.851146      3.861052
  H       3.651978     -6.904660      2.197870
  H       1.739736     -2.560419     -0.511220
  H      -0.124872     -1.132660      0.282102
  H      -7.171799     -5.405396      6.103066
  H      -8.578633     -4.386179      5.701568
  H      -8.257434     -5.856067      4.761371
  H      -6.495152     -3.337794      4.890256
  H      -7.010670     -3.097903      2.473450
  H      -8.222967     -4.391877      2.591345
  H     -10.451093     -3.891113      3.380200
  H     -12.097330     -2.257634      4.249089
  H     -11.139844      1.244772      5.323964
  H     -12.427680      0.474905      4.392804
  H     -14.319741      0.010115      5.670891
  H     -15.399778     -0.744562      7.776957
  H     -14.000357     -1.366718      9.744510
  H     -11.515619     -1.232170      9.580770
  H     -10.444543     -0.494848      7.467901
  H      -8.943812      0.607819      4.832842
  H      -7.293650     -1.032520      3.978369
  H      -4.442868     -7.458266      6.541234
  H      -2.773765     -7.801286      7.062330
  H      -3.901700     -7.022477      8.182493
  H      -4.064289     -5.025321      6.824175
  H      -2.010211     -3.984585      7.230544
  H      -2.282064     -5.167752      8.528564
  H      -0.858874     -7.285578      8.581062
  H       1.299192     -8.332846      7.962618
  H       3.348112     -7.242295      5.052194
  H       3.022256     -8.588823      6.157728
  H       4.470163     -8.965307      7.957364
  H       6.343370     -8.244019      9.421469
  H       7.213856     -5.912244      9.276726
  H       6.192012     -4.313658      7.657839
  H       4.320327     -5.039101      6.204414
  H       1.993310     -5.210841      5.087283
  H      -0.168237     -4.161119      5.715297
  N      -3.811630     -2.828073      5.067349
  H      -3.786569     -2.039462      5.711801
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.425974792494
  N      -3.279700     -3.499157      2.228772
  C      -2.948264     -4.360201      1.100308
  C      -2.674757     -5.770800      1.583195
  N      -3.644839     -6.159484      2.627000
  C      -4.993192     -6.452198      2.092650
  C      -6.023875     -6.200090      3.184527
  N      -5.742710     -4.910519      3.812087
  Mo     -3.886644     -4.250072      3.990057
  N      -2.952093     -5.571544      5.173263
  C      -2.211272     -6.643520      4.531126
  C      -3.108336     -7.259855      3.463001
  H      -1.892255     -7.418189      5.244170
  H      -1.281187     -6.265929      4.068272
  H      -3.955325     -7.760901      3.951473
  H      -2.582035     -8.001251      2.832581
  H      -7.029852     -6.224532      2.731085
  H      -5.998159     -7.020093      3.929976
  H      -5.176556     -5.757728      1.261195
  H      -5.049689     -7.485557      1.702535
  H      -2.045306     -4.010163      0.570719
  H      -3.766818     -4.360783      0.351572
  H      -1.679037     -5.798698      2.045268
  H      -2.684069     -6.491119      0.742924
  C      -3.431624     -1.632479      0.549727
  C      -3.121635     -2.054297      1.989211
  C      -1.724457     -1.537678      2.460933
  C      -0.555862     -2.348183      1.980666
  C      -0.166808     -3.493469      2.695690
  C       0.870700     -4.305764      2.249250
  C       1.573636     -3.996802      1.076066
  C       2.731483     -4.864942      0.628574
  C       3.872888     -4.859219      1.625126
  C       4.587309     -3.679901      1.879957
  C       5.620616     -3.658691      2.816934
  C       5.956281     -4.819350      3.520127
  C       5.253295     -5.999811      3.274854
  C       4.219395     -6.016560      2.334317
  C       1.204486     -2.845391      0.370822
  C       0.154619     -2.035350      0.814422
  C      -7.765400     -4.995524      5.272451
  C      -6.906191     -4.168782      4.311685
  C      -7.739668     -3.574343      3.144286
  C      -8.767330     -2.583217      3.616998
  C     -10.125114     -2.918669      3.723912
  C     -11.056558     -2.007206      4.218402
  C     -10.663546     -0.722861      4.619973
  C     -11.676582      0.255371      5.172837
  C     -12.324155     -0.215287      6.459231
  C     -13.715932     -0.310411      6.574987
  C     -14.309820     -0.740633      7.765210
  C     -13.514737     -1.083054      8.859714
  C     -12.122923     -0.994074      8.754841
  C     -11.535101     -0.566818      7.564859
  C      -9.309987     -0.383163      4.508623
  C      -8.377220     -1.297543      4.016695
  C      -3.592025     -7.011904      7.126088
  C      -3.185829     -5.623319      6.618124
  C      -2.009838     -5.005992      7.435850
  C      -0.668916     -5.623804      7.158814
  C      -0.240889     -6.793805      7.804272
  C       0.967712     -7.402512      7.464261
  C       1.793826     -6.860851      6.470560
  C       3.111827     -7.516155      6.117927
  C       4.253769     -7.077639      7.012349
  C       4.818488     -7.963314      7.938094
  C       5.863572     -7.558971      8.773469
  C       6.360559     -6.257308      8.691462
  C       5.804487     -5.364467      7.770213
  C       4.759750     -5.771375      6.940540
  C       1.384183     -5.675773      5.845256
  C       0.177251     -5.067850      6.188990
  H      -4.423946     -1.990401      0.239037
  H      -2.690287     -2.003850     -0.171758
  H      -3.433733     -0.534822      0.488287
  H      -3.850543     -1.545628      2.635180
  H      -1.622556     -0.487205      2.144471
  H      -1.743843     -1.557519      3.560992
  H      -0.703416     -3.748959      3.610963
  H       1.153555     -5.188629      2.828387
  H       3.090807     -4.508267     -0.349596
  H       2.388703     -5.902057      0.486586
  H       4.321122     -2.766469      1.342636
  H       6.166391     -2.731449      3.001706
  H       6.758176     -4.804341      4.260016
  H       5.507671     -6.909390      3.821894
  H       3.670136     -6.942122      2.144762
  H       1.747871     -2.577166     -0.538858
  H      -0.115112     -1.142412      0.244765
  H      -7.148623     -5.383770      6.095593
  H      -8.566094     -4.376487      5.700496
  H      -8.240591     -5.847856      4.763434
  H      -6.495767     -3.316549      4.872027
  H      -7.030299     -3.083519      2.459469
  H      -8.231640     -4.387331      2.586841
  H     -10.453958     -3.914585      3.416327
  H     -12.106890     -2.297295      4.302413
  H     -11.177309      1.222399      5.347232
  H     -12.465231      0.440373      4.426182
  H     -14.342024     -0.043631      5.719866
  H     -15.397079     -0.810008      7.834763
  H     -13.975094     -1.420307      9.789928
  H     -11.493049     -1.261567      9.605459
  H     -10.446891     -0.511808      7.484030
  H      -8.982758      0.614985      4.810838
  H      -7.325390     -1.009362      3.939775
  H      -4.439199     -7.397343      6.540225
  H      -2.773620     -7.742939      7.070214
  H      -3.902452     -6.948301      8.179441
  H      -4.044495     -4.961386      6.808529
  H      -1.975320     -3.934872      7.186267
  H      -2.259886     -5.090777      8.506223
  H      -0.867203     -7.235456      8.582868
  H       1.277845     -8.315495      7.979076
  H       3.359569     -7.278342      5.071315
  H       3.007593     -8.609447      6.187301
  H       4.434606     -8.984463      8.002730
  H       6.291064     -8.264540      9.488489
  H       7.177985     -5.938682      9.340543
  H       6.187766     -4.344724      7.697232
  H       4.331334     -5.067874      6.224077
  H       2.018255     -5.227103      5.076765
  H      -0.130725     -4.147310      5.689455
  N      -3.816433     -2.793893      5.033801
  H      -3.796790     -2.002464      5.675063
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.426086084990
  N      -3.284824     -3.476777      2.181309
  C      -2.943979     -4.350908      1.065153
  C      -2.662004     -5.753070      1.568368
  N      -3.628810     -6.131380      2.619108
  C      -4.976128     -6.439836      2.090995
  C      -6.006573     -6.182456      3.181512
  N      -5.732391     -4.884105      3.795449
  Mo     -3.881777     -4.205234      3.953848
  N      -2.917805     -5.494172      5.150153
  C      -2.182722     -6.579242      4.522979
  C      -3.084954     -7.215650      3.470963
  H      -1.861622     -7.341796      5.247842
  H      -1.254268     -6.212873      4.048454
  H      -3.927833     -7.710867      3.972532
  H      -2.559470     -7.966322      2.850815
  H      -7.012752     -6.216873      2.728999
  H      -5.975906     -6.994978      3.934817
  H      -5.165802     -5.757370      1.251037
  H      -5.026666     -7.478442      1.714128
  H      -2.041735     -4.002447      0.533641
  H      -3.760088     -4.366917      0.314113
  H      -1.665830     -5.767344      2.030082
  H      -2.668700     -6.486411      0.739424
  C      -3.435261     -1.630722      0.478985
  C      -3.128077     -2.034649      1.924558
  C      -1.734490     -1.510051      2.396287
  C      -0.560920     -2.321404      1.929237
  C      -0.166450     -3.453160      2.662673
  C       0.877856     -4.265060      2.231279
  C       1.580644     -3.970503      1.054008
  C       2.739686     -4.844370      0.619596
  C       3.851172     -4.885797      1.650520
  C       4.519133     -3.708673      2.019740
  C       5.523495     -3.729452      2.987541
  C       5.875996     -4.930874      3.609068
  C       5.219290     -6.108809      3.250393
  C       4.214591     -6.084107      2.278476
  C       1.204684     -2.833724      0.329066
  C       0.148792     -2.023539      0.758354
  C      -7.732636     -4.982285      5.284637
  C      -6.898910     -4.153179      4.303590
  C      -7.756516     -3.581941      3.141878
  C      -8.790823     -2.600043      3.619499
  C     -10.138155     -2.960266      3.772323
  C     -11.073720     -2.057434      4.274685
  C     -10.695965     -0.756997      4.638295
  C     -11.714185      0.213359      5.196375
  C     -12.349980     -0.259456      6.487629
  C     -13.740253     -0.365720      6.612374
  C     -14.323176     -0.797254      7.807702
  C     -13.518406     -1.130016      8.898211
  C     -12.127905     -1.030041      8.784329
  C     -11.551071     -0.601339      7.589404
  C      -9.353557     -0.392701      4.480794
  C      -8.416315     -1.298597      3.980856
  C      -3.566518     -6.898028      7.126594
  C      -3.141634     -5.522437      6.598256
  C      -1.950036     -4.910937      7.397015
  C      -0.622713     -5.563435      7.132433
  C      -0.222687     -6.732450      7.798096
  C       0.972063     -7.374034      7.469613
  C       1.812023     -6.867685      6.468446
  C       3.116357     -7.559224      6.134171
  C       4.256965     -7.131798      7.036037
  C       4.800441     -8.020032      7.972565
  C       5.842286     -7.625208      8.816547
  C       6.357709     -6.330616      8.732657
  C       5.823071     -5.435813      7.800700
  C       4.781425     -5.833340      6.962332
  C       1.431793     -5.683058      5.824503
  C       0.238866     -5.042465      6.157081
  H      -4.424075     -1.998821      0.168865
  H      -2.688687     -2.005664     -0.235365
  H      -3.444484     -0.533720      0.405460
  H      -3.859282     -1.519230      2.562287
  H      -1.634140     -0.461893      2.071315
  H      -1.758024     -1.521840      3.496342
  H      -0.704036     -3.699233      3.580088
  H       1.167613     -5.136273      2.824437
  H       3.133801     -4.466437     -0.337402
  H       2.387395     -5.871654      0.434483
  H       4.236953     -2.763924      1.548741
  H       6.032799     -2.803398      3.261297
  H       6.653902     -4.950036      4.374167
  H       5.487450     -7.049986      3.733296
  H       3.698779     -7.007398      2.003243
  H       1.747947     -2.576664     -0.584013
  H      -0.123978     -1.140175      0.175246
  H      -7.098947     -5.351461      6.103870
  H      -8.536932     -4.370359      5.716123
  H      -8.201157     -5.847877      4.791864
  H      -6.493028     -3.289847      4.850095
  H      -7.063350     -3.088592      2.442473
  H      -8.244988     -4.407556      2.599988
  H     -10.455076     -3.969018      3.495363
  H     -12.114912     -2.366994      4.395642
  H     -11.222414      1.185218      5.365211
  H     -12.508729      0.389859      4.453657
  H     -14.373847     -0.106637      5.760318
  H     -15.409443     -0.875201      7.884431
  H     -13.970186     -1.468383      9.832300
  H     -11.490548     -1.290029      9.631783
  H     -10.463816     -0.537275      7.501434
  H      -9.038109      0.617799      4.753320
  H      -7.373039     -0.991247      3.868728
  H      -4.420363     -7.279055      6.547583
  H      -2.758117     -7.640485      7.076781
  H      -3.873572     -6.816839      8.179856
  H      -3.987637     -4.844513      6.786994
  H      -1.892872     -3.847697      7.119102
  H      -2.196316     -4.961821      8.470543
  H      -0.858252     -7.146476      8.584411
  H       1.261125     -8.285242      7.999825
  H       3.381195     -7.344775      5.086409
  H       2.987306     -8.648730      6.219971
  H       4.402418     -9.035745      8.038507
  H       6.252520     -8.332478      9.540041
  H       7.172467     -6.019133      9.388632
  H       6.220139     -4.421319      7.726493
  H       4.368565     -5.126749      6.239804
  H       2.076290     -5.258572      5.050961
  H      -0.048067     -4.122196      5.644490
  N      -3.825308     -2.734650      4.979265
  H      -3.820057     -1.938686      5.615280
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.426165087879
  N      -3.294252     -3.458303      2.138472
  C      -2.942636     -4.341057      1.031957
  C      -2.651762     -5.736298      1.550281
  N      -3.615673     -6.109034      2.605945
  C      -4.961404     -6.431941      2.082489
  C      -5.992324     -6.173568      3.172090
  N      -5.726036     -4.868720      3.776626
  Mo     -3.881333     -4.171600      3.919215
  N      -2.890487     -5.432626      5.123924
  C      -2.159146     -6.527591      4.509057
  C      -3.064568     -7.180167      3.469590
  H      -1.836569     -7.280118      5.243552
  H      -1.231874     -6.169969      4.025979
  H      -3.903458     -7.672263      3.980882
  H      -2.538590     -7.936845      2.857127
  H      -6.998482     -6.216881      2.720138
  H      -5.956886     -6.980981      3.930622
  H      -5.157218     -5.758584      1.236596
  H      -5.005081     -7.474230      1.714952
  H      -2.041234     -3.991241      0.500137
  H      -3.756006     -4.370283      0.278458
  H      -1.655391     -5.738468      2.011782
  H      -2.654725     -6.479265      0.729967
  C      -3.443534     -1.627824      0.419011
  C      -3.141883     -2.017781      1.869712
  C      -1.754182     -1.483790      2.346255
  C      -0.573354     -2.291268      1.890642
  C      -0.173184     -3.413043      2.636361
  C       0.880282     -4.219963      2.217741
  C       1.585565     -3.931052      1.040233
  C       2.747187     -4.805035      0.612915
  C       3.828850     -4.904148      1.672233
  C       4.450440     -3.743974      2.159348
  C       5.434223     -3.818762      3.145288
  C       5.812922     -5.058830      3.667526
  C       5.201327     -6.219680      3.192702
  C       4.216590     -6.141053      2.203147
  C       1.202854     -2.804927      0.302486
  C       0.138492     -1.999411      0.719535
  C      -7.704649     -4.981888      5.292830
  C      -6.895901     -4.149607      4.293735
  C      -7.776407     -3.599982      3.138460
  C      -8.813826     -2.623796      3.621035
  C     -10.150025     -3.002909      3.821097
  C     -11.086325     -2.104555      4.329881
  C     -10.721021     -0.789651      4.652746
  C     -11.740839      0.177361      5.214261
  C     -12.364209     -0.291157      6.512849
  C     -13.752939     -0.404052      6.648979
  C     -14.324367     -0.831161      7.851516
  C     -13.509420     -1.152900      8.937820
  C     -12.120298     -1.046387      8.812568
  C     -11.554978     -0.622022      7.610568
  C      -9.390312     -0.406813      4.448199
  C      -8.452044     -1.308316      3.941690
  C      -3.542564     -6.803558      7.122162
  C      -3.102808     -5.440057      6.574825
  C      -1.897233     -4.832599      7.354985
  C      -0.581849     -5.515296      7.105485
  C      -0.205895     -6.679313      7.794083
  C       0.977737     -7.348741      7.481320
  C       1.830649     -6.876341      6.474222
  C       3.124538     -7.596932      6.161835
  C       4.260768     -7.173095      7.071257
  C       4.786395     -8.058396      8.021057
  C       5.822350     -7.665684      8.873225
  C       6.350151     -6.376250      8.784411
  C       5.833638     -5.484869      7.839084
  C       4.797684     -5.880354      6.992530
  C       1.475252     -5.696670      5.808046
  C       0.293542     -5.028215      6.125043
  H      -4.427455     -2.006801      0.106417
  H      -2.689663     -2.002738     -0.287747
  H      -3.461410     -0.531515      0.336543
  H      -3.878195     -1.499823      2.499412
  H      -1.657040     -0.436344      2.017785
  H      -1.784331     -1.492059      3.446183
  H      -0.713347     -3.655908      3.553278
  H       1.176089     -5.082396      2.820603
  H       3.174868     -4.397954     -0.317740
  H       2.388401     -5.819467      0.375239
  H       4.147279     -2.770624      1.765998
  H       5.907527     -2.905187      3.510427
  H       6.574693     -5.121732      4.446329
  H       5.490446     -7.190893      3.597916
  H       3.735774     -7.051964      1.837872
  H       1.748060     -2.552085     -0.610674
  H      -0.137253     -1.122631      0.127879
  H      -7.054860     -5.334285      6.106964
  H      -8.511916     -4.377468      5.729264
  H      -8.166842     -5.858844      4.814201
  H      -6.495161     -3.276120      4.827729
  H      -7.098617     -3.106733      2.424155
  H      -8.263743     -4.436632      2.612645
  H     -10.457270     -4.023031      3.576674
  H     -12.117917     -2.428930      4.488548
  H     -11.253773      1.153240      5.373365
  H     -12.541889      0.345001      4.476269
  H     -14.394409     -0.153811      5.800136
  H     -15.409608     -0.914353      7.937208
  H     -13.952197     -1.487845      9.877478
  H     -11.475075     -1.297833      9.656682
  H     -10.468764     -0.552584      7.513671
  H      -9.084407      0.614706      4.688868
  H      -7.417714     -0.986339      3.793340
  H      -4.403541     -7.180276      6.550942
  H      -2.743318     -7.556077      7.076337
  H      -3.844120     -6.706788      8.175775
  H      -3.937417     -4.748298      6.762307
  H      -1.820495     -3.778185      7.049194
  H      -2.140131     -4.850145      8.430428
  H      -0.849976     -7.066802      8.587012
  H       1.248641     -8.255038      8.029373
  H       3.405391     -7.405244      5.113734
  H       2.976101     -8.682500      6.264727
  H       4.378831     -9.070107      8.090834
  H       6.218061     -8.370420      9.607253
  H       7.160211     -6.066258      9.446934
  H       6.240159     -4.474353      7.760897
  H       4.398441     -5.175470      6.260769
  H       2.129542     -5.295806      5.030080
  H       0.025498     -4.111498      5.595999
  N      -3.838558     -2.690936      4.931653
  H      -3.847638     -1.892980      5.565216
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.426273103728
  N      -3.307956     -3.463780      2.135936
  C      -2.950245     -4.346272      1.030772
  C      -2.651326     -5.739229      1.551173
  N      -3.612881     -6.115878      2.607884
  C      -4.957112     -6.447311      2.086021
  C      -5.988931     -6.194432      3.176080
  N      -5.729369     -4.887759      3.779535
  Mo     -3.889067     -4.178888      3.917594
  N      -2.882054     -5.428739      5.121693
  C      -2.149221     -6.524111      4.508292
  C      -3.055195     -7.182435      3.472903
  H      -1.824885     -7.273878      5.244850
  H      -1.223050     -6.166722      4.023002
  H      -3.890504     -7.676790      3.987758
  H      -2.527893     -7.938454      2.860710
  H      -6.994823     -6.243103      2.723989
  H      -5.949707     -7.001348      3.934962
  H      -5.157780     -5.775667      1.239861
  H      -4.994951     -7.490043      1.719024
  H      -2.051641     -3.991103      0.497956
  H      -3.764007     -4.381917      0.277932
  H      -1.655045     -5.734710      2.012771
  H      -2.650238     -6.483962      0.732547
  C      -3.469694     -1.637188      0.412874
  C      -3.168300     -2.022155      1.864729
  C      -1.787429     -1.476028      2.345658
  C      -0.599359     -2.274685      1.893584
  C      -0.193588     -3.393824      2.640168
  C       0.868281     -4.191873      2.225505
  C       1.576871     -3.895927      1.051518
  C       2.745240     -4.760924      0.626402
  C       3.813685     -4.888155      1.695383
  C       4.406184     -3.739626      2.243282
  C       5.388653     -3.840930      3.227920
  C       5.796152     -5.096814      3.687783
  C       5.211206     -6.245842      3.154586
  C       4.227159     -6.140363      2.166624
  C       1.187382     -2.773148      0.312565
  C       0.114364     -1.976941      0.725312
  C      -7.700042     -5.010267      5.305688
  C      -6.902280     -4.175761      4.300080
  C      -7.790647     -3.635239      3.146222
  C      -8.822944     -2.652099      3.625230
  C     -10.157816     -3.026586      3.842960
  C     -11.089205     -2.118736      4.343826
  C     -10.720107     -0.798905      4.641763
  C     -11.734893      0.180051      5.191529
  C     -12.362029     -0.268223      6.495259
  C     -13.751595     -0.370666      6.631471
  C     -14.326814     -0.778610      7.838823
  C     -13.514874     -1.091483      8.929975
  C     -12.124997     -0.995417      8.804692
  C     -11.555905     -0.590097      7.597884
  C      -9.390455     -0.421432      4.421383
  C      -8.457321     -1.332108      3.921839
  C      -3.529572     -6.790900      7.126554
  C      -3.083410     -5.431632      6.574347
  C      -1.870021     -4.828384      7.345852
  C      -0.556429     -5.513408      7.092566
  C      -0.180090     -6.680084      7.777045
  C       1.003636     -7.348072      7.461848
  C       1.856809     -6.871698      6.456585
  C       3.151248     -7.589082      6.140160
  C       4.281989     -7.179496      7.063041
  C       4.811269     -8.081847      7.994709
  C       5.842086     -7.700673      8.858269
  C       6.361355     -6.406028      8.799123
  C       5.841473     -5.497858      7.871789
  C       4.810444     -5.881872      7.014055
  C       1.500563     -5.690408      5.794579
  C       0.318529     -5.023202      6.113497
  H      -4.449451     -2.025980      0.099199
  H      -2.711057     -2.007096     -0.291397
  H      -3.497098     -0.541309      0.327856
  H      -3.910565     -1.510320      2.492626
  H      -1.697196     -0.427302      2.019411
  H      -1.822460     -1.486374      3.445490
  H      -0.736223     -3.642505      3.554220
  H       1.168617     -5.052080      2.829159
  H       3.186641     -4.335772     -0.289804
  H       2.388803     -5.769350      0.360061
  H       4.081572     -2.755171      1.897568
  H       5.839290     -2.935891      3.640047
  H       6.557803     -5.180776      4.464453
  H       5.521077     -7.229315      3.512813
  H       3.769518     -7.043184      1.754089
  H       1.734844     -2.514626     -0.597668
  H      -0.165054     -1.101357      0.133579
  H      -7.042950     -5.358046      6.116052
  H      -8.507400     -4.409074      5.746481
  H      -8.161049     -5.890469      4.831773
  H      -6.504573     -3.297642      4.828660
  H      -7.116174     -3.148927      2.424078
  H      -8.281717     -4.475667      2.630059
  H     -10.468247     -4.050116      3.617487
  H     -12.119991     -2.439081      4.515304
  H     -11.242405      1.155093      5.338830
  H     -12.534585      0.343433      4.451018
  H     -14.390710     -0.127340      5.778845
  H     -15.412641     -0.853862      7.924517
  H     -13.960575     -1.411385      9.873487
  H     -11.482112     -1.240052      9.652586
  H     -10.469168     -0.528941      7.501214
  H      -9.081318      0.603366      4.643303
  H      -7.423886     -1.013839      3.759892
  H      -4.399790     -7.158342      6.563170
  H      -2.738073     -7.551101      7.071875
  H      -3.819786     -6.692086      8.183116
  H      -3.911813     -4.733539      6.765636
  H      -1.792009     -3.775067      7.036223
  H      -2.107093     -4.840948      8.422597
  H      -0.823165     -7.070952      8.569218
  H       1.275402     -8.255611      8.007526
  H       3.438170     -7.379143      5.097602
  H       3.001622     -8.676093      6.224426
  H       4.410435     -9.097607      8.041199
  H       6.240495     -8.418506      9.578020
  H       7.167239     -6.105072      9.470854
  H       6.241754     -4.483364      7.816312
  H       4.409314     -5.164528      6.295523
  H       2.155379     -5.285419      5.018813
  H       0.050873     -4.105287      5.586337
  N      -3.854545     -2.697951      4.930357
  H      -3.872634     -1.901186      5.565295
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.426422282139
  N      -3.325597     -3.460307      2.119852
  C      -2.959057     -4.344391      1.018430
  C      -2.645852     -5.732241      1.544687
  N      -3.601753     -6.113708      2.605073
  C      -4.943779     -6.460647      2.088062
  C      -5.975839     -6.214750      3.179518
  N      -5.726932     -4.904105      3.778492
  Mo     -3.894214     -4.174499      3.905242
  N      -2.859972     -5.402903      5.109648
  C      -2.124356     -6.499281      4.500231
  C      -3.031681     -7.170326      3.474033
  H      -1.794518     -7.242157      5.241314
  H      -1.201438     -6.141555      4.009082
  H      -3.860235     -7.667654      3.996732
  H      -2.502201     -7.926328      2.863627
  H      -6.981830     -6.273413      2.728654
  H      -5.929216     -7.019365      3.940461
  H      -5.153542     -5.793699      1.240365
  H      -4.972187     -7.504796      1.724126
  H      -2.065239     -3.981616      0.482867
  H      -3.773726     -4.391955      0.267165
  H      -1.649101     -5.715480      2.004858
  H      -2.638777     -6.481154      0.730030
  C      -3.506415     -1.644307      0.387027
  C      -3.205554     -2.017914      1.841622
  C      -1.834572     -1.452415      2.326945
  C      -0.636849     -2.241623      1.884179
  C      -0.223853     -3.352900      2.638506
  C       0.848146     -4.142253      2.233311
  C       1.560158     -3.844753      1.061577
  C       2.733725     -4.703765      0.642107
  C       3.771114     -4.895191      1.730697
  C       4.305341     -3.783451      2.401403
  C       5.275928     -3.941879      3.389923
  C       5.730548     -5.219796      3.730917
  C       5.199309     -6.332967      3.079163
  C       4.226252     -6.169847      2.087793
  C       1.162981     -2.729889      0.315203
  C       0.079568     -1.942689      0.718195
  C      -7.682398     -5.042886      5.323129
  C      -6.904237     -4.204260      4.306312
  C      -7.807860     -3.679301      3.156735
  C      -8.835246     -2.690298      3.633571
  C     -10.165745     -3.062905      3.880219
  C     -11.092057     -2.145874      4.373632
  C     -10.722114     -0.818659      4.636095
  C     -11.732014      0.172441      5.172883
  C     -12.364547     -0.254266      6.480929
  C     -13.755132     -0.343621      6.616176
  C     -14.335567     -0.731019      7.827745
  C     -13.527894     -1.036277      8.924205
  C     -12.137104     -0.953334      8.799939
  C     -11.562829     -0.568435      7.588907
  C      -9.396432     -0.443921      4.389253
  C      -8.468631     -1.363439      3.896058
  C      -3.499829     -6.746826      7.127881
  C      -3.044385     -5.395442      6.564595
  C      -1.818771     -4.797317      7.320823
  C      -0.509339     -5.490559      7.066929
  C      -0.138110     -6.659170      7.751589
  C       1.044236     -7.330493      7.439066
  C       1.902127     -6.855726      6.436791
  C       3.196142     -7.573919      6.122261
  C       4.317068     -7.186005      7.066496
  C       4.848980     -8.112513      7.972644
  C       5.870927     -7.749402      8.854341
  C       6.378780     -6.448962      8.839307
  C       5.856369     -5.516767      7.937576
  C       4.834037     -5.882864      7.061864
  C       1.550368     -5.674007      5.774181
  C       0.369062     -5.003201      6.089661
  H      -4.479968     -2.048045      0.072894
  H      -2.740968     -2.008777     -0.312654
  H      -3.547562     -0.549477      0.295377
  H      -3.957004     -1.513719      2.465047
  H      -1.753631     -0.403696      1.998503
  H      -1.876800     -1.460229      3.426639
  H      -0.769087     -3.602996      3.550842
  H       1.154255     -4.996169      2.842777
  H       3.207788     -4.247487     -0.242592
  H       2.374807     -5.695174      0.319270
  H       3.944830     -2.783750      2.147288
  H       5.681385     -3.064330      3.897466
  H       6.483956     -5.348785      4.509044
  H       5.542702     -7.334175      3.347243
  H       3.812964     -7.045793      1.580981
  H       1.713308     -2.469431     -0.592763
  H      -0.204470     -1.072124      0.121258
  H      -7.012648     -5.382248      6.126802
  H      -8.490190     -4.447765      5.771427
  H      -8.140641     -5.928850      4.857195
  H      -6.511839     -3.318440      4.825851
  H      -7.141440     -3.200264      2.422391
  H      -8.302457     -4.526360      2.655118
  H     -10.477220     -4.091792      3.682190
  H     -12.119594     -2.464345      4.566550
  H     -11.233770      1.146317      5.308370
  H     -12.529467      0.331771      4.428934
  H     -14.390918     -0.106314      5.759389
  H     -15.422092     -0.796347      7.912605
  H     -13.977624     -1.340022      9.871128
  H     -11.497543     -1.192140      9.651985
  H     -10.475468     -0.517701      7.493276
  H      -9.086115      0.585927      4.584583
  H      -7.438391     -1.046792      3.712161
  H      -4.384469     -7.100916      6.578322
  H      -2.720776     -7.518955      7.060960
  H      -3.771481     -6.642570      8.188785
  H      -3.863211     -4.687367      6.759893
  H      -1.736455     -3.747221      7.001048
  H      -2.048369     -4.797699      8.399194
  H      -0.783392     -7.049160      8.542453
  H       1.312655     -8.238357      7.985943
  H       3.496267     -7.342759      5.088416
  H       3.041014     -8.661721      6.183230
  H       4.456914     -9.132698      7.984762
  H       6.271309     -8.485890      9.553866
  H       7.177383     -6.162147      9.525755
  H       6.248057     -4.497659      7.916255
  H       4.431592     -5.147492      6.362515
  H       2.209388     -5.269495      5.001192
  H       0.106747     -4.084655      5.560877
  N      -3.871781     -2.690792      4.914853
  H      -3.904899     -1.895666      5.551358
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.426534701044
  N      -3.340515     -3.454807      2.105403
  C      -2.963745     -4.339136      1.007726
  C      -2.640574     -5.722883      1.538688
  N      -3.595923     -6.110936      2.597122
  C      -4.933224     -6.469833      2.077150
  C      -5.970699     -6.230859      3.164872
  N      -5.732601     -4.918326      3.762400
  Mo     -3.906665     -4.172429      3.890191
  N      -2.859325     -5.386824      5.098926
  C      -2.116027     -6.481153      4.494591
  C      -3.018874     -7.160627      3.469619
  H      -1.786269     -7.219609      5.240336
  H      -1.193083     -6.120722      4.005071
  H      -3.843545     -7.662254      3.994012
  H      -2.484098     -7.914357      2.861037
  H      -6.974659     -6.297023      2.710243
  H      -5.922045     -7.034295      3.927099
  H      -5.146631     -5.804992      1.228702
  H      -4.952170     -7.514257      1.713310
  H      -2.072144     -3.969581      0.473027
  H      -3.776874     -4.395704      0.255218
  H      -1.645973     -5.696006      2.002648
  H      -2.623231     -6.473919      0.726294
  C      -3.527743     -1.646371      0.365652
  C      -3.237344     -2.011460      1.823862
  C      -1.877342     -1.429870      2.321342
  C      -0.669960     -2.208672      1.886407
  C      -0.253236     -3.318824      2.640230
  C       0.827419     -4.099409      2.240202
  C       1.546752     -3.791719      1.075574
  C       2.721504     -4.642657      0.648766
  C       3.733917     -4.922852      1.738294
  C       4.234103     -3.876576      2.529713
  C       5.206996     -4.115199      3.499637
  C       5.699538     -5.409501      3.699663
  C       5.196526     -6.459784      2.931769
  C       4.219878     -6.215848      1.960812
  C       1.147359     -2.675583      0.332314
  C       0.054555     -1.898508      0.728879
  C      -7.676329     -5.080615      5.319783
  C      -6.914481     -4.232556      4.299323
  C      -7.830593     -3.714927      3.155988
  C      -8.852884     -2.722536      3.635580
  C     -10.180312     -3.092466      3.901810
  C     -11.102049     -2.169278      4.392043
  C     -10.730404     -0.838611      4.633075
  C     -11.735398      0.160776      5.163030
  C     -12.365304     -0.248197      6.477800
  C     -13.755897     -0.326700      6.619303
  C     -14.334221     -0.697700      7.836821
  C     -13.524409     -0.997023      8.933245
  C     -12.133732     -0.924796      8.802819
  C     -11.561560     -0.556423      7.585735
  C      -9.407020     -0.467214      4.369443
  C      -8.484123     -1.392539      3.878384
  C      -3.477807     -6.702851      7.139189
  C      -3.018720     -5.361684      6.555784
  C      -1.779472     -4.762822      7.288866
  C      -0.471511     -5.460728      7.038595
  C      -0.101618     -6.627144      7.727801
  C       1.085091     -7.295374      7.426728
  C       1.950465     -6.819630      6.431454
  C       3.251537     -7.527710      6.126110
  C       4.352807     -7.163171      7.102606
  C       4.892586     -8.116471      7.975085
  C       5.898408     -7.771374      8.882224
  C       6.381893     -6.462549      8.927024
  C       5.851203     -5.502933      8.059446
  C       4.844855     -5.851187      7.158652
  C       1.597849     -5.642955      5.761295
  C       0.411022     -4.974619      6.064306
  H      -4.494948     -2.060631      0.045710
  H      -2.753528     -2.008131     -0.325550
  H      -3.577080     -0.552633      0.267800
  H      -4.001405     -1.515733      2.439322
  H      -1.803426     -0.379742      1.996645
  H      -1.931419     -1.440201      3.420670
  H      -0.802547     -3.575494      3.548489
  H       1.132559     -4.953793      2.849406
  H       3.226327     -4.147027     -0.197166
  H       2.355856     -5.607068      0.257047
  H       3.847633     -2.865426      2.382177
  H       5.585791     -3.286960      4.101886
  H       6.456666     -5.599914      4.460741
  H       5.565499     -7.475331      3.092049
  H       3.833520     -7.043855      1.360415
  H       1.703921     -2.405550     -0.568992
  H      -0.230944     -1.027904      0.132763
  H      -6.995158     -5.422288      6.112783
  H      -8.481303     -4.492040      5.781733
  H      -8.136162     -5.965474      4.853354
  H      -6.528184     -3.342182      4.815572
  H      -7.170008     -3.238649      2.414656
  H      -8.328777     -4.563995      2.661692
  H     -10.493736     -4.123804      3.720537
  H     -12.127575     -2.485432      4.598513
  H     -11.233551      1.134546      5.285616
  H     -12.535109      0.314558      4.420337
  H     -14.393434     -0.094286      5.762579
  H     -15.420743     -0.755187      7.926372
  H     -13.972428     -1.287728      9.884991
  H     -11.492471     -1.158978      9.654791
  H     -10.474301     -0.514746      7.485601
  H      -9.094646      0.564747      4.549430
  H      -7.455835     -1.078249      3.680399
  H      -4.382293     -7.043156      6.613452
  H      -2.713712     -7.488404      7.055659
  H      -3.719455     -6.589514      8.206261
  H      -3.828268     -4.643731      6.753741
  H      -1.696842     -3.717581      6.953290
  H      -2.001317     -4.745969      8.368648
  H      -0.751097     -7.018735      8.514384
  H       1.352434     -8.199892      7.979547
  H       3.570860     -7.261449      5.107143
  H       3.098033     -8.617128      6.151246
  H       4.519199     -9.143114      7.941033
  H       6.305506     -8.528903      9.554821
  H       7.167459     -6.190430      9.634093
  H       6.224225     -4.477088      8.084710
  H       4.436073     -5.095903      6.484463
  H       2.262882     -5.238287      4.992887
  H       0.153848     -4.059009      5.528035
  N      -3.892130     -2.688491      4.899605
  H      -3.940133     -1.895197      5.537633
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.426645860007
  N      -3.335473     -3.451543      2.122421
  C      -2.968774     -4.333630      1.020068
  C      -2.647813     -5.719856      1.544546
  N      -3.601035     -6.110301      2.603730
  C      -4.939926     -6.464935      2.085259
  C      -5.975423     -6.224515      3.174720
  N      -5.732628     -4.913826      3.773371
  Mo     -3.903398     -4.175319      3.904763
  N      -2.865340     -5.401250      5.109564
  C      -2.120454     -6.490505      4.498239
  C      -3.024060     -7.164381      3.470802
  H      -1.787542     -7.232253      5.239421
  H      -1.199306     -6.124375      4.009349
  H      -3.849024     -7.666885      3.993943
  H      -2.491131     -7.916262      2.858381
  H      -6.980206     -6.287786      2.721541
  H      -5.927691     -7.028736      3.936266
  H      -5.152881     -5.797596      1.238651
  H      -4.961880     -7.508461      1.719108
  H      -2.078231     -3.965956      0.482116
  H      -3.785827     -4.384720      0.271364
  H      -1.651674     -5.698183      2.005328
  H      -2.634348     -6.466788      0.728214
  C      -3.525578     -1.635801      0.390499
  C      -3.229003     -2.007754      1.845785
  C      -1.862559     -1.432404      2.336348
  C      -0.661307     -2.218509      1.897487
  C      -0.246085     -3.329570      2.650966
  C       0.826019     -4.118281      2.244066
  C       1.538890     -3.817902      1.073933
  C       2.707146     -4.676393      0.644378
  C       3.724881     -4.945018      1.730859
  C       4.235711     -3.891277      2.504848
  C       5.206029     -4.124686      3.478713
  C       5.685654     -5.420506      3.699348
  C       5.175795     -6.477537      2.944822
  C       4.200865     -6.238699      1.970928
  C       1.142738     -2.699672      0.331989
  C       0.057908     -1.914644      0.734830
  C      -7.689155     -5.066325      5.316713
  C      -6.912969     -4.220868      4.304942
  C      -7.817724     -3.692840      3.157456
  C      -8.841893     -2.701529      3.635435
  C     -10.176796     -3.065790      3.868595
  C     -11.101103     -2.144659      4.358016
  C     -10.724428     -0.821823      4.631003
  C     -11.731295      0.174798      5.162325
  C     -12.375182     -0.247868      6.466102
  C     -13.767279     -0.322253      6.593853
  C     -14.358315     -0.705798      7.801278
  C     -13.559950     -1.021961      8.901332
  C     -12.167916     -0.953848      8.784628
  C     -11.583034     -0.572988      7.577500
  C      -9.393329     -0.455772      4.399848
  C      -8.467944     -1.378970      3.909964
  C      -3.471821     -6.728746      7.145742
  C      -3.022040     -5.382747      6.565984
  C      -1.785295     -4.780470      7.300991
  C      -0.473051     -5.467680      7.044350
  C      -0.092424     -6.631953      7.730975
  C       1.099689     -7.289553      7.428248
  C       1.958589     -6.806407      6.431072
  C       3.264684     -7.503508      6.120491
  C       4.370266     -7.137768      7.091443
  C       4.928445     -8.095295      7.947086
  C       5.941897     -7.751099      8.846142
  C       6.413939     -6.438658      8.899852
  C       5.864320     -5.474165      8.049511
  C       4.850948     -5.821467      7.156483
  C       1.593886     -5.632975      5.761200
  C       0.402931     -4.973357      6.068244
  H      -4.497961     -2.040969      0.074656
  H      -2.758543     -2.000927     -0.306796
  H      -3.566685     -0.541392      0.296698
  H      -3.988643     -1.511722      2.466345
  H      -1.784873     -0.384032      2.006991
  H      -1.910988     -1.437984      3.435888
  H      -0.789335     -3.579536      3.564655
  H       1.129554     -4.973741      2.852430
  H       3.207882     -4.192358     -0.210688
  H       2.334786     -5.644391      0.268116
  H       3.857714     -2.879161      2.343422
  H       5.591006     -3.291566      4.070154
  H       6.439829     -5.605949      4.464959
  H       5.534888     -7.494225      3.119076
  H       3.806913     -7.071548      1.382464
  H       1.694886     -2.434781     -0.573529
  H      -0.227439     -1.044475      0.138111
  H      -7.017069     -5.416801      6.113478
  H      -8.492760     -4.473064      5.775033
  H      -8.152968     -5.945323      4.843373
  H      -6.523668     -3.335051      4.826787
  H      -7.149795     -3.213277      2.424798
  H      -8.314014     -4.537011      2.653041
  H     -10.494119     -4.091202      3.662382
  H     -12.132812     -2.456492      4.538574
  H     -11.227307      1.145202      5.301573
  H     -12.523278      0.340311      4.414003
  H     -14.395965     -0.076495      5.734345
  H     -15.445822     -0.759861      7.880032
  H     -14.017935     -1.322521      9.845210
  H     -11.535508     -1.201059      9.639500
  H     -10.494767     -0.534498      7.488045
  H      -9.077163      0.570268      4.605021
  H      -7.433751     -1.069183      3.737444
  H      -4.380778     -7.068115      6.627221
  H      -2.707249     -7.512499      7.050773
  H      -3.702747     -6.622036      8.215858
  H      -3.836117     -4.670589      6.767286
  H      -1.711169     -3.731692      6.975016
  H      -2.007074     -4.775478      8.380944
  H      -0.738464     -7.029502      8.517358
  H       1.375511     -8.192007      7.980164
  H       3.577111     -7.229672      5.101174
  H       3.118526     -8.594035      6.140055
  H       4.563881     -9.124808      7.906184
  H       6.363835     -8.512194      9.505388
  H       7.205248     -6.167262      9.600731
  H       6.227957     -4.445224      8.082717
  H       4.426916     -5.062878      6.495522
  H       2.254392     -5.225781      4.990661
  H       0.138650     -4.058492      5.534284
  N      -3.880194     -2.694450      4.917922
  H      -3.923995     -1.901348      5.556547
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.426774657339
  N      -3.330613     -3.434750      2.113189
  C      -2.971902     -4.320737      1.012100
  C      -2.651731     -5.705724      1.539007
  N      -3.602627     -6.093165      2.601190
  C      -4.941958     -6.450111      2.085538
  C      -5.976445     -6.202968      3.174534
  N      -5.731182     -4.889871      3.766248
  Mo     -3.899792     -4.154814      3.897176
  N      -2.869768     -5.382307      5.106652
  C      -2.121631     -6.469364      4.495687
  C      -3.024462     -7.145242      3.469738
  H      -1.785383     -7.209545      5.236931
  H      -1.202350     -6.099968      4.005436
  H      -3.849376     -7.646478      3.994386
  H      -2.491733     -7.898250      2.858623
  H      -6.981795     -6.267599      2.722748
  H      -5.928756     -7.003208      3.940363
  H      -5.155431     -5.786995      1.235742
  H      -4.964110     -7.495399      1.724661
  H      -2.081129     -3.958035      0.470723
  H      -3.790864     -4.371109      0.265425
  H      -1.653917     -5.685244      1.996395
  H      -2.641024     -6.453414      0.723086
  C      -3.511159     -1.620321      0.379194
  C      -3.214988     -1.992569      1.834753
  C      -1.842272     -1.424631      2.320059
  C      -0.646638     -2.219089      1.881570
  C      -0.236898     -3.331024      2.636367
  C       0.828764     -4.127985      2.228771
  C       1.540718     -3.835683      1.056577
  C       2.700952     -4.705000      0.625100
  C       3.709910     -4.989243      1.716196
  C       4.216430     -3.950114      2.511843
  C       5.167736     -4.205034      3.499459
  C       5.631721     -5.507260      3.712216
  C       5.130084     -6.550027      2.931833
  C       4.174662     -6.289779      1.944496
  C       1.151937     -2.714602      0.314033
  C       0.073255     -1.921525      0.717218
  C      -7.694642     -5.032798      5.302549
  C      -6.910706     -4.191825      4.292518
  C      -7.812306     -3.664525      3.142529
  C      -8.844223     -2.682026      3.622776
  C     -10.179252     -3.054235      3.840189
  C     -11.109979     -2.144481      4.338910
  C     -10.740131     -0.824904      4.634797
  C     -11.753052      0.157583      5.180590
  C     -12.385918     -0.285362      6.483289
  C     -13.776545     -0.370913      6.619193
  C     -14.356932     -0.773398      7.825614
  C     -13.549227     -1.097482      8.916493
  C     -12.158523     -1.018236      8.791593
  C     -11.584270     -0.618580      7.585464
  C      -9.409248     -0.449794      4.416226
  C      -8.477011     -1.362143      3.919525
  C      -3.452868     -6.698582      7.156085
  C      -3.014474     -5.354123      6.563271
  C      -1.774518     -4.743588      7.285425
  C      -0.463910     -5.435516      7.033156
  C      -0.086686     -6.592581      7.733060
  C       1.105382     -7.255250      7.441571
  C       1.967255     -6.784848      6.441180
  C       3.274786     -7.485741      6.143755
  C       4.377294     -7.124490      7.119198
  C       4.947160     -8.091590      7.955472
  C       5.962738     -7.754858      8.855209
  C       6.423729     -6.439837      8.929915
  C       5.860544     -5.464640      8.100644
  C       4.846166     -5.804644      7.206250
  C       1.605262     -5.618748      5.756131
  C       0.414963     -4.953484      6.053315
  H      -4.488426     -2.015001      0.065162
  H      -2.749343     -1.993735     -0.319443
  H      -3.540917     -0.525581      0.284443
  H      -3.971131     -1.490313      2.454234
  H      -1.759355     -0.378951      1.983300
  H      -1.886523     -1.422718      3.419655
  H      -0.778362     -3.573498      3.553030
  H       1.126904     -4.984294      2.838674
  H       3.212067     -4.221460     -0.224265
  H       2.319468     -5.666601      0.241910
  H       3.848620     -2.933001      2.359115
  H       5.547463     -3.383873      4.110614
  H       6.368343     -5.708192      4.491364
  H       5.477251     -7.572100      3.096637
  H       3.783511     -7.111068      1.338692
  H       1.704785     -2.454513     -0.592439
  H      -0.208296     -1.051320      0.118821
  H      -7.028137     -5.385065      6.103113
  H      -8.497976     -4.435775      5.756237
  H      -8.160014     -5.910215      4.827976
  H      -6.521443     -3.306125      4.814637
  H      -7.145196     -3.179231      2.412798
  H      -8.303306     -4.509686      2.634543
  H     -10.491045     -4.077879      3.617412
  H     -12.141245     -2.463334      4.509598
  H     -11.256953      1.130872      5.327667
  H     -12.550397      0.323749      4.438233
  H     -14.412612     -0.119000      5.766923
  H     -15.443496     -0.836041      7.910693
  H     -13.998953     -1.412994      9.859462
  H     -11.518789     -1.271526      9.639204
  H     -10.496920     -0.571239      7.489474
  H      -9.098787      0.574526      4.638042
  H      -7.442880     -1.046006      3.758573
  H      -4.369264     -7.042548      6.654166
  H      -2.688769     -7.481628      7.053763
  H      -3.666371     -6.586983      8.229426
  H      -3.830577     -4.644842      6.765848
  H      -1.701011     -3.697662      6.950751
  H      -1.994161     -4.730375      8.365968
  H      -0.736433     -6.979750      8.521469
  H       1.377945     -8.151565      8.004907
  H       3.595371     -7.215208      5.125219
  H       3.125740     -8.575917      6.163008
  H       4.590967     -9.123239      7.898568
  H       6.394518     -8.523871      9.498689
  H       7.216432     -6.174207      9.631419
  H       6.213865     -4.432884      8.152737
  H       4.408230     -5.037465      6.564474
  H       2.267556     -5.225244      4.980976
  H       0.156243     -4.042125      5.510752
  N      -3.870711     -2.670068      4.903816
  H      -3.916351     -1.873343      5.537967
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.426857961479
  N      -3.332446     -3.418878      2.107155
  C      -2.974974     -4.306601      1.007257
  C      -2.651649     -5.690037      1.536337
  N      -3.600302     -6.077262      2.600570
  C      -4.938732     -6.440024      2.086338
  C      -5.973645     -6.191320      3.174521
  N      -5.730295     -4.876025      3.762488
  Mo     -3.899851     -4.137507      3.892456
  N      -2.867737     -5.360812      5.104711
  C      -2.116948     -6.446902      4.494881
  C      -3.018959     -7.126189      3.470959
  H      -1.778259     -7.185343      5.236679
  H      -1.199054     -6.076524      4.002753
  H      -3.842641     -7.627652      3.997538
  H      -2.485298     -7.879516      2.861109
  H      -6.978898     -6.258746      2.722980
  H      -5.924587     -6.989338      3.942599
  H      -5.154590     -5.781306      1.233611
  H      -4.957494     -7.486854      1.729921
  H      -2.084570     -3.944897      0.464490
  H      -3.794073     -4.359101      0.260900
  H      -1.652878     -5.667396      1.991570
  H      -2.641118     -6.438800      0.721266
  C      -3.504614     -1.603379      0.373082
  C      -3.210871     -1.977473      1.828987
  C      -1.836151     -1.414204      2.314805
  C      -0.642476     -2.210690      1.875045
  C      -0.237674     -3.326938      2.625755
  C       0.825590     -4.126480      2.216418
  C       1.540248     -3.832333      1.046518
  C       2.695031     -4.706999      0.609142
  C       3.687671     -5.030213      1.705814
  C       4.171651     -4.025125      2.557160
  C       5.103027     -4.319473      3.553213
  C       5.570134     -5.626976      3.717990
  C       5.092583     -6.636423      2.880322
  C       4.156392     -6.337448      1.885781
  C       1.156791     -2.706290      0.308083
  C       0.080306     -1.911126      0.712586
  C      -7.697243     -5.018501      5.294622
  C      -6.910989     -4.178097      4.285390
  C      -7.811710     -3.653107      3.133651
  C      -8.848770     -2.676018      3.614605
  C     -10.183120     -3.054148      3.825375
  C     -11.118329     -2.151042      4.328088
  C     -10.753744     -0.832392      4.634333
  C     -11.771405      0.141752      5.186442
  C     -12.398651     -0.311760      6.488446
  C     -13.788517     -0.404213      6.627772
  C     -14.363710     -0.816285      7.833526
  C     -13.551495     -1.143138      8.920282
  C     -12.161449     -1.056996      8.791954
  C     -11.592366     -0.647800      7.586503
  C      -9.423714     -0.450896      4.421018
  C      -8.486980     -1.356627      3.920620
  C      -3.424772     -6.659875      7.171739
  C      -2.995416     -5.319538      6.562531
  C      -1.749058     -4.700921      7.266055
  C      -0.441976     -5.402056      7.020197
  C      -0.069480     -6.550378      7.736982
  C       1.120409     -7.221642      7.456393
  C       1.983985     -6.769773      6.449003
  C       3.289520     -7.479571      6.164656
  C       4.389019     -7.117868      7.142858
  C       4.980206     -8.091421      7.956522
  C       5.997219     -7.755929      8.855386
  C       6.437721     -6.435417      8.952277
  C       5.852124     -5.453374      8.146672
  C       4.836905     -5.792288      7.252948
  C       1.627065     -5.611865      5.746836
  C       0.439692     -4.937489      6.034530
  H      -4.483400     -1.993038      0.057467
  H      -2.743715     -1.979189     -0.325375
  H      -3.529538     -0.508301      0.279543
  H      -3.965772     -1.472049      2.447172
  H      -1.750826     -0.368621      1.978044
  H      -1.879121     -1.412783      3.414391
  H      -0.781384     -3.571057      3.540590
  H       1.119377     -4.986116      2.823869
  H       3.222635     -4.210032     -0.222492
  H       2.306781     -5.654032      0.197816
  H       3.801240     -3.004002      2.442574
  H       5.464255     -3.525013      4.209272
  H       6.289339     -5.858150      4.505229
  H       5.441914     -7.663111      3.005638
  H       3.781292     -7.132978      1.237084
  H       1.712339     -2.444160     -0.596184
  H      -0.197055     -1.037278      0.117521
  H      -7.033280     -5.369361      6.097900
  H      -8.502326     -4.421305      5.744914
  H      -8.160713     -5.896710      4.819586
  H      -6.524048     -3.291606      4.807946
  H      -7.146018     -3.164767      2.404655
  H      -8.299305     -4.499879      2.624912
  H     -10.490818     -4.077319      3.594745
  H     -12.148866     -2.474777      4.494247
  H     -11.281070      1.117394      5.337174
  H     -12.571318      0.306374      4.446525
  H     -14.428122     -0.150281      5.778709
  H     -15.449780     -0.884201      7.921286
  H     -13.997211     -1.466291      9.862606
  H     -11.518184     -1.312468      9.636275
  H     -10.505483     -0.594876      7.487747
  H      -9.117672      0.573256      4.649811
  H      -7.453557     -1.035721      3.764324
  H      -4.348754     -7.008396      6.687290
  H      -2.662064     -7.443396      7.063489
  H      -3.621057     -6.540507      8.247652
  H      -3.810739     -4.610426      6.768173
  H      -1.673524     -3.660932      6.913906
  H      -1.962894     -4.669372      8.347535
  H      -0.721041     -6.922856      8.530964
  H       1.388962     -8.110318      8.033659
  H       3.618017     -7.218855      5.145650
  H       3.135927     -8.569120      6.189734
  H       4.640042     -9.127420      7.882412
  H       6.445546     -8.530163      9.481096
  H       7.231370     -6.170536      9.653047
  H       6.188218     -4.416955      8.217773
  H       4.378459     -5.019456      6.632485
  H       2.291609     -5.232764      4.966428
  H       0.186482     -4.031715      5.480035
  N      -3.871317     -2.649884      4.894577
  H      -3.925225     -1.851145      5.525735
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.426869563204
  N      -3.341830     -3.401008      2.106836
  C      -2.983176     -4.291361      1.009635
  C      -2.653849     -5.672141      1.542692
  N      -3.599743     -6.059408      2.609260
  C      -4.935863     -6.432500      2.095745
  C      -5.972675     -6.182244      3.181586
  N      -5.733867     -4.863556      3.764393
  Mo     -3.905699     -4.118031      3.894484
  N      -2.868928     -5.333656      5.111793
  C      -2.113807     -6.418701      4.504762
  C      -3.013753     -7.103172      3.483183
  H      -1.773583     -7.154866      5.248069
  H      -1.196615     -6.048534      4.010818
  H      -3.835742     -7.605376      4.011901
  H      -2.477808     -7.856610      2.875587
  H      -6.977351     -6.254306      2.729553
  H      -5.921678     -6.976903      3.952979
  H      -5.154988     -5.781465      1.237845
  H      -4.947693     -7.481878      1.746817
  H      -2.093723     -3.929660      0.465186
  H      -3.801831     -4.348989      0.263168
  H      -1.654383     -5.645284      1.995910
  H      -2.642307     -6.423083      0.729531
  C      -3.501942     -1.586167      0.370791
  C      -3.213957     -1.960515      1.828139
  C      -1.839335     -1.399914      2.316778
  C      -0.645030     -2.193220      1.873724
  C      -0.246305     -3.318457      2.613451
  C       0.815515     -4.117953      2.199282
  C       1.536922     -3.812350      1.036782
  C       2.686752     -4.687890      0.586324
  C       3.654777     -5.077133      1.685114
  C       4.106676     -4.134609      2.620986
  C       5.014681     -4.495314      3.617444
  C       5.491997     -5.806325      3.696152
  C       5.047044     -6.754569      2.772938
  C       4.132623     -6.390814      1.780530
  C       1.160867     -2.675470      0.310341
  C       0.084492     -1.882368      0.717970
  C      -7.710046     -5.005339      5.285122
  C      -6.917777     -4.166005      4.278977
  C      -7.813635     -3.644828      3.121782
  C      -8.858458     -2.673849      3.599303
  C     -10.192998     -3.058624      3.795943
  C     -11.135661     -2.163115      4.298650
  C     -10.778399     -0.845787      4.618820
  C     -11.803983      0.117991      5.174538
  C     -12.420379     -0.343134      6.479392
  C     -13.808735     -0.447115      6.625810
  C     -14.374248     -0.866301      7.833773
  C     -13.553723     -1.188728      8.915646
  C     -12.165040     -1.090993      8.780243
  C     -11.605577     -0.674758      7.572619
  C      -9.448410     -0.457116      4.417993
  C      -8.504244     -1.355242      3.917695
  C      -3.371314     -6.597043      7.213659
  C      -2.961545     -5.265788      6.571290
  C      -1.703309     -4.630252      7.236764
  C      -0.400970     -5.344516      7.000736
  C      -0.036285     -6.481001      7.740451
  C       1.149416     -7.165426      7.474719
  C       2.016936     -6.739043      6.459800
  C       3.316336     -7.465142      6.192445
  C       4.411499     -7.115241      7.179642
  C       5.046056     -8.108808      7.934398
  C       6.067172     -7.786790      8.833862
  C       6.468103     -6.459560      8.990937
  C       5.837816     -5.457270      8.245974
  C       4.818947     -5.782978      7.351669
  C       1.669950     -5.591053      5.735653
  C       0.486276     -4.904070      6.008957
  H      -4.480572     -1.972625      0.050764
  H      -2.739087     -1.963050     -0.325061
  H      -3.523901     -0.490828      0.277949
  H      -3.969114     -1.451388      2.442840
  H      -1.754596     -0.353138      1.983258
  H      -1.881479     -1.402553      3.416385
  H      -0.794850     -3.571083      3.523018
  H       1.102618     -4.985426      2.798904
  H       3.237950     -4.164402     -0.213435
  H       2.292477     -5.609164      0.125607
  H       3.730976     -3.110270      2.572413
  H       5.350269     -3.749789      4.341146
  H       6.190745     -6.088567      4.485468
  H       5.403009     -7.784850      2.829299
  H       3.779851     -7.139482      1.066679
  H       1.722190     -2.403959     -0.587611
  H      -0.187354     -1.000651      0.131984
  H      -7.052005     -5.353370      6.094375
  H      -8.519142     -4.407881      5.727801
  H      -8.169039     -5.885123      4.808594
  H      -6.535852     -3.278169      4.803034
  H      -7.147493     -3.153743      2.395095
  H      -8.295769     -4.493986      2.611598
  H     -10.495011     -4.080939      3.554182
  H     -12.166184     -2.492227      4.454337
  H     -11.324047      1.099095      5.323172
  H     -12.608955      0.273206      4.438163
  H     -14.454799     -0.196946      5.780487
  H     -15.459296     -0.943195      7.927056
  H     -13.991923     -1.517625      9.859545
  H     -11.515279     -1.343101      9.620634
  H     -10.519666     -0.612707      7.468274
  H      -9.148565      0.566768      4.656165
  H      -7.471013     -1.028872      3.771460
  H      -4.307188     -6.957445      6.762019
  H      -2.609297     -7.380058      7.097909
  H      -3.537580     -6.460391      8.292730
  H      -3.775375     -4.557021      6.783108
  H      -1.627835     -3.602006      6.851724
  H      -1.903707     -4.564094      8.319430
  H      -0.690841     -6.833091      8.541185
  H       1.410371     -8.044506      8.069945
  H       3.659331     -7.213507      5.175573
  H       3.151480     -8.553236      6.217375
  H       4.736991     -9.150163      7.813300
  H       6.548602     -8.576856      9.413546
  H       7.264661     -6.204806      9.692202
  H       6.141358     -4.415346      8.366421
  H       4.320919     -4.994382      6.783599
  H       2.339784     -5.230695      4.950196
  H       0.241841     -4.005887      5.438232
  N      -3.879279     -2.625500      4.888658
  H      -3.949765     -1.822182      5.512693
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.426877657376
  N      -3.337719     -3.411710      2.124873
  C      -2.981095     -4.300537      1.025778
  C      -2.661432     -5.685075      1.555531
  N      -3.613212     -6.069282      2.617751
  C      -4.950100     -6.432127      2.098054
  C      -5.988323     -6.178083      3.181490
  N      -5.743682     -4.862066      3.768773
  Mo     -3.910741     -4.130040      3.909868
  N      -2.893489     -5.360542      5.128361
  C      -2.139763     -6.445595      4.520032
  C      -3.037192     -7.120554      3.489831
  H      -1.806645     -7.187634      5.260671
  H      -1.218217     -6.077852      4.032323
  H      -3.864801     -7.621449      4.011064
  H      -2.501340     -7.873434      2.881527
  H      -6.992374     -6.243246      2.727242
  H      -5.942852     -6.974931      3.950855
  H      -5.161997     -5.778134      1.240592
  H      -4.967130     -7.480785      1.747257
  H      -2.087949     -3.942745      0.484847
  H      -3.797627     -4.351246      0.276536
  H      -1.663417     -5.665933      2.012086
  H      -2.652342     -6.433658      0.740158
  C      -3.484383     -1.589837      0.395441
  C      -3.197156     -1.971450      1.851286
  C      -1.818082     -1.421866      2.338804
  C      -0.626954     -2.216380      1.888632
  C      -0.233085     -3.349734      2.618360
  C       0.826171     -4.149792      2.197948
  C       1.549749     -3.836399      1.038778
  C       2.700934     -4.708854      0.582978
  C       3.701680     -5.045323      1.671379
  C       4.216675     -4.050735      2.515934
  C       5.148771     -4.365425      3.506066
  C       5.586360     -5.682054      3.669607
  C       5.078318     -6.682063      2.838024
  C       4.141109     -6.364016      1.851703
  C       1.177584     -2.692355      0.321471
  C       0.104131     -1.898752      0.735504
  C      -7.732301     -4.992137      5.273229
  C      -6.925685     -4.156208      4.275200
  C      -7.809152     -3.626276      3.112765
  C      -8.856561     -2.656459      3.587354
  C     -10.193604     -3.040730      3.767649
  C     -11.139447     -2.148235      4.269815
  C     -10.782776     -0.834624      4.605743
  C     -11.811585      0.123584      5.165144
  C     -12.415044     -0.339998      6.475457
  C     -13.801446     -0.456575      6.631044
  C     -14.355207     -0.878885      7.843438
  C     -13.524704     -1.191762      8.920535
  C     -12.137824     -1.081343      8.775953
  C     -11.590055     -0.662043      7.563981
  C      -9.450567     -0.446039      4.419994
  C      -8.503139     -1.341284      3.920323
  C      -3.393336     -6.632297      7.226671
  C      -2.993025     -5.296332      6.588037
  C      -1.741749     -4.653625      7.259247
  C      -0.436839     -5.362951      7.022855
  C      -0.068761     -6.499650      7.760625
  C       1.115715     -7.184044      7.488505
  C       1.978223     -6.756900      6.469689
  C       3.273221     -7.487541      6.194724
  C       4.381583     -7.124899      7.162498
  C       5.026777     -8.110341      7.919377
  C       6.060342     -7.778687      8.800900
  C       6.463913     -6.449800      8.937160
  C       5.823630     -5.455910      8.189545
  C       4.791930     -5.791249      7.313520
  C       1.629949     -5.606179      5.750047
  C       0.447510     -4.920210      6.029567
  H      -4.465288     -1.969355      0.074020
  H      -2.723642     -1.967604     -0.302345
  H      -3.500695     -0.493896      0.307488
  H      -3.946787     -1.457791      2.468900
  H      -1.729732     -0.373664      2.010522
  H      -1.856569     -1.430358      3.438542
  H      -0.784255     -3.609079      3.524272
  H       1.108836     -5.024174      2.789790
  H       3.221979     -4.201006     -0.246127
  H       2.310647     -5.650818      0.163718
  H       3.874302     -3.020060      2.399637
  H       5.535640     -3.578815      4.157029
  H       6.304426     -5.927560      4.453985
  H       5.404189     -7.716318      2.961428
  H       3.738634     -7.151945      1.210010
  H       1.739384     -2.416223     -0.574774
  H      -0.164450     -1.011075      0.156965
  H      -7.084130     -5.343774      6.088813
  H      -8.542609     -4.390560      5.708132
  H      -8.191106     -5.869372      4.791783
  H      -6.541509     -3.272964      4.805411
  H      -7.136269     -3.133294      2.393616
  H      -8.289352     -4.471949      2.594842
  H     -10.494839     -4.060259      3.513385
  H     -12.171922     -2.477012      4.413140
  H     -11.338322      1.108712      5.308304
  H     -12.622830      0.270115      4.434010
  H     -14.455227     -0.213966      5.789419
  H     -15.438905     -0.965605      7.943938
  H     -13.953733     -1.523168      9.867800
  H     -11.480319     -1.326067      9.612536
  H     -10.505436     -0.590179      7.452351
  H      -9.151594      0.575449      4.669420
  H      -7.468150     -1.015094      3.786274
  H      -4.318663     -7.008088      6.766078
  H      -2.618660     -7.404291      7.121400
  H      -3.573964     -6.496025      8.303528
  H      -3.813582     -4.595101      6.799267
  H      -1.669822     -3.624552      6.875752
  H      -1.944093     -4.590076      8.341695
  H      -0.719987     -6.852209      8.563853
  H       1.378398     -8.064814      8.080492
  H       3.603484     -7.253453      5.169392
  H       3.107978     -8.575073      6.237704
  H       4.715822     -9.152916      7.814350
  H       6.549232     -8.562390      9.383020
  H       7.270554     -6.187203      9.623898
  H       6.129503     -4.412822      8.293232
  H       4.285858     -5.008422      6.744593
  H       2.296642     -5.243289      4.962841
  H       0.199145     -4.021371      5.461634
  N      -3.877594     -2.639094      4.905697
  H      -3.940764     -1.832701      5.526497
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.426951973007
  N      -3.338701     -3.423372      2.136287
  C      -2.978490     -4.306076      1.032793
  C      -2.654912     -5.692341      1.555632
  N      -3.605614     -6.084019      2.616404
  C      -4.943361     -6.444127      2.097471
  C      -5.980022     -6.199233      3.184797
  N      -5.737110     -4.886597      3.779740
  Mo     -3.905965     -4.150815      3.918848
  N      -2.879966     -5.383815      5.127645
  C      -2.127653     -6.466688      4.513604
  C      -3.027065     -7.138612      3.482506
  H      -1.793309     -7.211046      5.251413
  H      -1.206960     -6.096365      4.026439
  H      -3.852704     -7.643068      4.003166
  H      -2.491826     -7.888269      2.869595
  H      -6.984618     -6.263598      2.731579
  H      -5.932182     -7.000875      3.949047
  H      -5.157346     -5.783284      1.245903
  H      -4.961081     -7.490012      1.738249
  H      -2.088436     -3.941069      0.491944
  H      -3.796873     -4.356726      0.285505
  H      -1.656894     -5.672040      2.012577
  H      -2.643990     -6.437572      0.737388
  C      -3.511814     -1.600367      0.410493
  C      -3.215797     -1.980682      1.864447
  C      -1.841723     -1.418357      2.350410
  C      -0.647229     -2.210511      1.904783
  C      -0.245545     -3.334287      2.645690
  C       0.818179     -4.131053      2.231807
  C       1.536525     -3.826085      1.066649
  C       2.690446     -4.698494      0.621596
  C       3.685796     -5.031339      1.714193
  C       4.174330     -4.033084      2.571062
  C       5.109951     -4.335203      3.561010
  C       5.577407     -5.643949      3.713618
  C       5.095101     -6.646599      2.870762
  C       4.154374     -6.340301      1.883007
  C       1.155108     -2.693552      0.337322
  C       0.078179     -1.901333      0.746472
  C      -7.719421     -5.023780      5.292008
  C      -6.919602     -4.184636      4.292207
  C      -7.806254     -3.653669      3.132357
  C      -8.845488     -2.674065      3.603617
  C     -10.184477     -3.047399      3.793469
  C     -11.123217     -2.141893      4.285262
  C     -10.757251     -0.825948      4.601975
  C     -11.778621      0.149239      5.145180
  C     -12.403849     -0.296027      6.451258
  C     -13.793561     -0.390704      6.591562
  C     -14.367579     -0.795029      7.800567
  C     -13.554340     -1.111880      8.889585
  C     -12.164452     -1.023501      8.760263
  C     -11.596494     -0.621938      7.551628
  C      -9.422681     -0.449357      4.409554
  C      -8.482539     -1.357359      3.919281
  C      -3.409067     -6.683075      7.202299
  C      -2.996121     -5.340456      6.587048
  C      -1.750540     -4.709494      7.281039
  C      -0.440198     -5.404136      7.032543
  C      -0.059027     -6.550647      7.748722
  C       1.130864     -7.218664      7.460026
  C       1.986020     -6.764927      6.446081
  C       3.287039     -7.476570      6.150165
  C       4.399766     -7.109198      7.111745
  C       5.045817     -8.089162      7.875189
  C       6.078787     -7.750537      8.754413
  C       6.481546     -6.420315      8.881330
  C       5.841745     -5.432494      8.125670
  C       4.810143     -5.774760      7.252003
  C       1.623071     -5.606415      5.748272
  C       0.435605     -4.935962      6.043759
  H      -4.489419     -1.991724      0.093233
  H      -2.749682     -1.969847     -0.290090
  H      -3.540755     -0.504831      0.322598
  H      -3.968888     -1.477280      2.486494
  H      -1.758734     -0.370681      2.019504
  H      -1.882658     -1.423737      3.450149
  H      -0.793777     -3.588391      3.554981
  H       1.108949     -4.997160      2.831536
  H       3.215166     -4.194912     -0.207779
  H       2.301897     -5.642460      0.203838
  H       3.805302     -3.010410      2.465300
  H       5.475306     -3.545842      4.220960
  H       6.300184     -5.881273      4.495608
  H       5.446118     -7.673911      2.985834
  H       3.775654     -7.130551      1.229710
  H       1.712308     -2.424426     -0.563901
  H      -0.196753     -1.021250      0.159384
  H      -7.065850     -5.375652      6.103292
  H      -8.528752     -4.424856      5.732473
  H      -8.178814     -5.901322      4.811683
  H      -6.534059     -3.301329      4.821257
  H      -7.131662     -3.166581      2.410742
  H      -8.291362     -4.498219      2.617404
  H     -10.492988     -4.068242      3.553710
  H     -12.157677     -2.461483      4.434485
  H     -11.292576      1.128268      5.287654
  H     -12.579412      0.303578      4.404084
  H     -14.433876     -0.144601      5.740678
  H     -15.453521     -0.864662      7.889120
  H     -13.999120     -1.429044      9.834425
  H     -11.520406     -1.271364      9.606302
  H     -10.509723     -0.567405      7.452154
  H      -9.115863      0.572778      4.646312
  H      -7.445753     -1.040031      3.778518
  H      -4.330958     -7.045981      6.724467
  H      -2.637443     -7.457895      7.094214
  H      -3.602391     -6.561485      8.278536
  H      -3.816244     -4.638473      6.798431
  H      -1.683345     -3.671731      6.920539
  H      -1.957646     -4.670287      8.363518
  H      -0.703422     -6.924094      8.548071
  H       1.405557     -8.106808      8.035315
  H       3.603602     -7.224867      5.125148
  H       3.134294     -8.566099      6.183683
  H       4.735072     -9.132512      7.777656
  H       6.568378     -8.529707      9.341965
  H       7.287532     -6.152416      9.566762
  H       6.148379     -4.388765      8.219898
  H       4.309297     -4.997276      6.671495
  H       2.283030     -5.222766      4.965857
  H       0.175127     -4.031525      5.490590
  N      -3.875609     -2.666474      4.925293
  H      -3.937627     -1.866352      5.554142
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.427005576722
  N      -3.344937     -3.422096      2.133209
  C      -2.984509     -4.306929      1.031655
  C      -2.659501     -5.691807      1.557261
  N      -3.609208     -6.081862      2.619453
  C      -4.946539     -6.445188      2.101448
  C      -5.983396     -6.197996      3.188020
  N      -5.741195     -4.883805      3.779870
  Mo     -3.910267     -4.146686      3.917749
  N      -2.882687     -5.376166      5.129165
  C      -2.130057     -6.459860      4.517087
  C      -3.029494     -7.134072      3.487794
  H      -1.795852     -7.203098      5.256138
  H      -1.209253     -6.090865      4.028832
  H      -3.854799     -7.637703      4.009791
  H      -2.494010     -7.884788      2.876418
  H      -6.988034     -6.263923      2.735174
  H      -5.934953     -6.997646      3.954285
  H      -5.161130     -5.787730      1.247456
  H      -4.962653     -7.492348      1.745919
  H      -2.094686     -3.942536      0.489936
  H      -3.802818     -4.359850      0.284438
  H      -1.661229     -5.670162      2.013403
  H      -2.648809     -6.438649      0.740475
  C      -3.514084     -1.602241      0.403988
  C      -3.219961     -1.980204      1.859045
  C      -1.845908     -1.417886      2.345189
  C      -0.650282     -2.207842      1.898785
  C      -0.248681     -3.333246      2.637200
  C       0.816659     -4.127759      2.223129
  C       1.537733     -3.817828      1.061184
  C       2.694510     -4.686344      0.616069
  C       3.680386     -5.032930      1.712767
  C       4.152311     -4.049431      2.595294
  C       5.080164     -4.365424      3.588337
  C       5.556670     -5.673206      3.717758
  C       5.090436     -6.661708      2.849266
  C       4.157158     -6.341860      1.859033
  C       1.156936     -2.683091      0.334732
  C       0.077764     -1.893846      0.743351
  C      -7.727290     -5.018000      5.287783
  C      -6.924443     -4.180668      4.288638
  C      -7.808790     -3.651240      3.126421
  C      -8.850523     -2.673291      3.595779
  C     -10.189348     -3.048825      3.782160
  C     -11.130195     -2.145682      4.274214
  C     -10.766630     -0.829887      4.594204
  C     -11.790144      0.141664      5.139777
  C     -12.406931     -0.304448      6.449691
  C     -13.795524     -0.404208      6.597216
  C     -14.361790     -0.809628      7.809488
  C     -13.541805     -1.122397      8.894592
  C     -12.152957     -1.028829      8.758081
  C     -11.592723     -0.626265      7.546201
  C      -9.432433     -0.450800      4.404310
  C      -8.490073     -1.356581      3.914200
  C      -3.390832     -6.659581      7.218650
  C      -2.985554     -5.321276      6.589037
  C      -1.735157     -4.683570      7.267539
  C      -0.427216     -5.384750      7.023276
  C      -0.051796     -6.528073      7.747491
  C       1.135411     -7.203151      7.464770
  C       1.994405     -6.759571      6.449657
  C       3.292036     -7.480188      6.161935
  C       4.404906     -7.118489      7.125730
  C       5.068737     -8.107003      7.862362
  C       6.105292     -7.775577      8.740103
  C       6.493723     -6.443850      8.892754
  C       5.835707     -5.447401      8.164563
  C       4.800627     -5.782613      7.292298
  C       1.638046     -5.603647      5.743889
  C       0.452624     -4.926487      6.033220
  H      -4.491226     -1.993835      0.085676
  H      -2.750845     -1.972494     -0.294967
  H      -3.542929     -0.506814      0.314623
  H      -3.973240     -1.474642      2.479148
  H      -1.764236     -0.369989      2.014661
  H      -1.886123     -1.423799      3.444958
  H      -0.797968     -3.590082      3.545160
  H       1.107333     -4.995216      2.820927
  H       3.226746     -4.173781     -0.203053
  H       2.308980     -5.625096      0.184080
  H       3.777041     -3.027425      2.507064
  H       5.432341     -3.587765      4.268993
  H       6.272578     -5.921282      4.502790
  H       5.447529     -7.688815      2.946376
  H       3.790193     -7.121008      1.185998
  H       1.716828     -2.409704     -0.563529
  H      -0.196777     -1.012088      0.158623
  H      -7.076528     -5.367632      6.102204
  H      -8.538466     -4.418467      5.723965
  H      -8.184540     -5.896834      4.807841
  H      -6.540033     -3.296858      4.817685
  H      -7.133656     -3.163633      2.405691
  H      -8.291977     -4.496703      2.611132
  H     -10.495877     -4.069673      3.539954
  H     -12.164384     -2.467095      4.421331
  H     -11.308355      1.123368      5.278090
  H     -12.595204      0.290309      4.402211
  H     -14.441092     -0.161428      5.749374
  H     -15.446978     -0.883338      7.903646
  H     -13.980539     -1.440466      9.841937
  H     -11.503663     -1.273511      9.601015
  H     -10.506703     -0.567728      7.441085
  H      -9.127655      0.571470      4.643068
  H      -7.453544     -1.037439      3.775764
  H      -4.315874     -7.029148      6.752295
  H      -2.618358     -7.433499      7.110854
  H      -3.575127     -6.529342      8.295493
  H      -3.804896     -4.618942      6.801981
  H      -1.667551     -3.650580      6.893716
  H      -1.937187     -4.630263      8.350443
  H      -0.698771     -6.893311      8.548467
  H       1.405070     -8.088845      8.046137
  H       3.614749     -7.235563      5.136882
  H       3.132366     -8.568652      6.198297
  H       4.769093     -9.151522      7.744837
  H       6.608512     -8.561571      9.306659
  H       7.302277     -6.181368      9.577233
  H       6.130556     -4.402382      8.279631
  H       4.284665     -4.998456      6.734459
  H       2.301213     -5.227800      4.960213
  H       0.197718     -4.023234      5.475435
  N      -3.879758     -2.659121      4.919076
  H      -3.948661     -1.855919      5.543397
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.427055318837
  N      -3.358822     -3.423608      2.149627
  C      -2.994616     -4.308722      1.049569
  C      -2.666105     -5.692209      1.576867
  N      -3.616517     -6.083788      2.637824
  C      -4.951407     -6.452292      2.116725
  C      -5.991929     -6.205099      3.199715
  N      -5.753602     -4.889750      3.790694
  Mo     -3.923916     -4.149877      3.934028
  N      -2.894393     -5.375575      5.149042
  C      -2.139316     -6.458710      4.538880
  C      -3.036205     -7.133901      3.508433
  H      -1.808533     -7.202772      5.278792
  H      -1.216557     -6.091217      4.052744
  H      -3.861830     -7.637974      4.029519
  H      -2.498587     -7.884427      2.898739
  H      -6.995182     -6.273201      2.744227
  H      -5.944107     -7.003460      3.967304
  H      -5.165243     -5.798340      1.259891
  H      -4.962961     -7.500613      1.764499
  H      -2.105250     -3.942317      0.508486
  H      -3.811810     -4.365157      0.301319
  H      -1.668650     -5.667787      2.034573
  H      -2.652436     -6.439667      0.760697
  C      -3.522564     -1.604226      0.419556
  C      -3.232753     -1.981936      1.875566
  C      -1.860526     -1.418859      2.365682
  C      -0.661674     -2.202211      1.916223
  C      -0.262708     -3.335534      2.643808
  C       0.806168     -4.123828      2.226890
  C       1.535754     -3.797582      1.074851
  C       2.697429     -4.657149      0.625529
  C       3.669223     -5.036903      1.723792
  C       4.111905     -4.088601      2.658338
  C       5.029547     -4.436365      3.650458
  C       5.526468     -5.740565      3.725600
  C       5.089636     -6.694431      2.804520
  C       4.165314     -6.343726      1.816715
  C       1.157972     -2.654416      0.359957
  C       0.073690     -1.873003      0.769665
  C      -7.753781     -5.019188      5.280946
  C      -6.940416     -4.184567      4.287846
  C      -7.814192     -3.656528      3.117176
  C      -8.860482     -2.678703      3.576482
  C     -10.201055     -3.054391      3.749448
  C     -11.146535     -2.151625      4.233170
  C     -10.785994     -0.836097      4.557627
  C     -11.814222      0.133291      5.097803
  C     -12.417887     -0.303234      6.417316
  C     -13.804679     -0.410315      6.576351
  C     -14.359186     -0.807083      7.796859
  C     -13.529088     -1.103620      8.878817
  C     -12.141965     -1.002526      8.730865
  C     -11.593418     -0.608719      7.510783
  C      -9.450232     -0.456599      4.380256
  C      -8.503133     -1.362149      3.898870
  C      -3.355125     -6.630876      7.265753
  C      -2.967839     -5.300071      6.609647
  C      -1.707762     -4.648562      7.256237
  C      -0.402050     -5.355094      7.013046
  C      -0.027599     -6.493486      7.745850
  C       1.156604     -7.174311      7.465342
  C       2.014649     -6.741662      6.444641
  C       3.305486     -7.473104      6.157691
  C       4.426941     -7.125269      7.117264
  C       5.150997     -8.130632      7.769585
  C       6.203599     -7.814244      8.633601
  C       6.547774     -6.480467      8.857793
  C       5.829095     -5.467377      8.214996
  C       4.778280     -5.787950      7.356094
  C       1.661243     -5.589106      5.731892
  C       0.478077     -4.906379      6.018819
  H      -4.497623     -1.997851      0.097480
  H      -2.755763     -1.972354     -0.276640
  H      -3.553601     -0.508826      0.330495
  H      -3.987765     -1.476162      2.493473
  H      -1.781949     -0.369017      2.040656
  H      -1.901657     -1.430686      3.465404
  H      -0.816885     -3.603763      3.545465
  H       1.094344     -4.997939      2.816044
  H       3.242100     -4.125244     -0.173002
  H       2.316208     -5.583087      0.162768
  H       3.721923     -3.069470      2.611993
  H       5.357628     -3.686648      4.373173
  H       6.233247     -6.013461      4.510791
  H       5.461359     -7.719450      2.859495
  H       3.819701     -7.096641      1.103692
  H       1.724579     -2.368127     -0.530035
  H      -0.198611     -0.984678      0.193897
  H      -7.112189     -5.365516      6.103883
  H      -8.570280     -4.418740      5.705839
  H      -8.204905     -5.899990      4.798885
  H      -6.559992     -3.300433      4.819305
  H      -7.133221     -3.169631      2.401461
  H      -8.292658     -4.502983      2.599046
  H     -10.505028     -4.075083      3.503448
  H     -12.182121     -2.473031      4.370185
  H     -11.340359      1.120769      5.221436
  H     -12.625795      0.265481      4.364398
  H     -14.458136     -0.180320      5.731008
  H     -15.443131     -0.886814      7.899941
  H     -13.958635     -1.414986      9.832571
  H     -11.484800     -1.234595      9.571255
  H     -10.508613     -0.544491      7.396882
  H      -9.148024      0.565769      4.621815
  H      -7.465470     -1.042707      3.769968
  H      -4.287977     -7.012070      6.825126
  H      -2.581724     -7.403167      7.153560
  H      -3.517437     -6.485789      8.344282
  H      -3.785588     -4.597836      6.828490
  H      -1.645135     -3.623941      6.859279
  H      -1.896182     -4.571203      8.340252
  H      -0.673026     -6.850442      8.551684
  H       1.424575     -8.056619      8.052623
  H       3.630101     -7.233435      5.131725
  H       3.136224     -8.560227      6.193331
  H       4.885564     -9.176703      7.596619
  H       6.753219     -8.613741      9.134328
  H       7.368086     -6.229415      9.532478
  H       6.088220     -4.420784      8.387271
  H       4.213943     -4.991380      6.866929
  H       2.324359     -5.220681      4.944450
  H       0.225786     -4.005432      5.456065
  N      -3.895810     -2.659171      4.930249
  H      -3.983862     -1.850752      5.545738
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.427097474523
  N      -3.359957     -3.430884      2.152899
  C      -2.995252     -4.315376      1.052431
  C      -2.669365     -5.699807      1.578865
  N      -3.622117     -6.090964      2.637799
  C      -4.957160     -6.455544      2.114292
  C      -5.998382     -6.207904      3.196471
  N      -5.758348     -4.893893      3.789725
  Mo     -3.927357     -4.157924      3.936392
  N      -2.902383     -5.387600      5.151283
  C      -2.148792     -6.471620      4.540952
  C      -3.045362     -7.143439      3.507923
  H      -1.821522     -7.217742      5.280409
  H      -1.224102     -6.105867      4.057149
  H      -3.872905     -7.646669      4.026744
  H      -2.508112     -7.894185      2.898172
  H      -7.001325     -6.273720      2.740022
  H      -5.952484     -7.007421      3.962938
  H      -5.168245     -5.799639      1.258313
  H      -4.970729     -7.503278      1.760357
  H      -2.104999     -3.949252      0.512693
  H      -3.811757     -4.370262      0.303303
  H      -1.672758     -5.677124      2.038456
  H      -2.655381     -6.446563      0.762078
  C      -3.523066     -1.610964      0.423486
  C      -3.233345     -1.989106      1.879360
  C      -1.861160     -1.426308      2.369783
  C      -0.661637     -2.209238      1.921063
  C      -0.262752     -3.342514      2.648965
  C       0.808055     -4.129040      2.233865
  C       1.539477     -3.801363      1.083281
  C       2.704814     -4.658098      0.638369
  C       3.680392     -5.022376      1.738362
  C       4.125492     -4.060136      2.657442
  C       5.046837     -4.392476      3.651339
  C       5.544823     -5.695247      3.744028
  C       5.105392     -6.662827      2.838674
  C       4.177637     -6.327290      1.848713
  C       1.161056     -2.659070      0.367567
  C       0.075026     -1.879096      0.775709
  C      -7.760421     -5.021076      5.277266
  C      -6.944498     -4.186858      4.285979
  C      -7.815511     -3.656015      3.114503
  C      -8.861334     -2.677251      3.572636
  C     -10.202491     -3.051628      3.744183
  C     -11.147632     -2.147799      4.226461
  C     -10.786177     -0.832513      4.550964
  C     -11.813946      0.137634      5.090512
  C     -12.411991     -0.294294      6.414155
  C     -13.798034     -0.402733      6.578734
  C     -14.347456     -0.795371      7.802852
  C     -13.512950     -1.086338      8.882920
  C     -12.126548     -0.983817      8.729449
  C     -11.583065     -0.594154      7.505778
  C      -9.449894     -0.454320      4.374985
  C      -8.503114     -1.360958      3.894953
  C      -3.363794     -6.643757      7.267641
  C      -2.976973     -5.312690      6.611935
  C      -1.717757     -4.660330      7.259602
  C      -0.411174     -5.365038      7.015792
  C      -0.035303     -6.504291      7.746608
  C       1.149080     -7.183834      7.463826
  C       2.006063     -6.749032      6.443052
  C       3.296118     -7.480332      6.153097
  C       4.423666     -7.128012      7.104152
  C       5.162641     -8.131684      7.742371
  C       6.221974     -7.812441      8.596885
  C       6.558157     -6.477330      8.825774
  C       5.824800     -5.466120      8.196973
  C       4.767150     -5.789602      7.347413
  C       1.651574     -5.595316      5.733023
  C       0.468241     -4.913776      6.022113
  H      -4.497787     -2.005263      0.101227
  H      -2.755876     -1.978456     -0.272608
  H      -3.554820     -0.515584      0.334690
  H      -3.988143     -1.483399      2.497604
  H      -1.782549     -0.376359      2.045142
  H      -1.902913     -1.438426      3.469486
  H      -0.818357     -3.611866      3.549392
  H       1.096560     -5.003178      2.822813
  H       3.245037     -4.130002     -0.165624
  H       2.327953     -5.590231      0.184567
  H       3.734382     -3.042112      2.597521
  H       5.376822     -3.631947      4.361756
  H       6.254674     -5.956350      4.530374
  H       5.478275     -7.686636      2.907737
  H       3.830479     -7.090673      1.147694
  H       1.728650     -2.372041     -0.521543
  H      -0.197531     -0.991064      0.199613
  H      -7.120545     -5.367961      6.101320
  H      -8.577379     -4.420264      5.700759
  H      -8.211080     -5.901580      4.794245
  H      -6.562939     -3.304076      4.818877
  H      -7.132422     -3.169076      2.400834
  H      -8.293826     -4.501259      2.594282
  H     -10.507083     -4.072096      3.498054
  H     -12.183739     -2.468037      4.362218
  H     -11.341231      1.126378      5.208242
  H     -12.628496      0.265213      4.359648
  H     -14.454936     -0.177090      5.734902
  H     -15.430889     -0.876274      7.910249
  H     -13.938513     -1.394470      9.839498
  H     -11.465964     -1.211539      9.568338
  H     -10.498787     -0.528879      7.387625
  H      -9.146978      0.567840      4.616496
  H      -7.465044     -1.042519      3.766959
  H      -4.294663     -7.027165      6.824751
  H      -2.588716     -7.414751      7.158230
  H      -3.529648     -6.498114      8.345534
  H      -3.795246     -4.610915      6.830421
  H      -1.656474     -3.635437      6.863151
  H      -1.906340     -4.583634      8.343616
  H      -0.679599     -6.863038      8.552521
  H       1.418275     -8.067126      8.049052
  H       3.615507     -7.245951      5.124223
  H       3.127471     -8.567331      6.194994
  H       4.903371     -9.178719      7.565878
  H       6.783214     -8.610684      9.086599
  H       7.383631     -6.223968      9.493251
  H       6.077671     -4.418567      8.372653
  H       4.192537     -4.994373      6.868263
  H       2.313797     -5.224593      4.945991
  H       0.214711     -4.011775      5.461644
  N      -3.897070     -2.667624      4.933026
  H      -3.986863     -1.857994      5.546720
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.427221191733
  N      -3.371391     -3.456233      2.169914
  C      -2.999933     -4.339221      1.070292
  C      -2.679055     -5.724889      1.596528
  N      -3.640742     -6.116296      2.647078
  C      -4.973720     -6.472904      2.112712
  C      -6.020898     -6.225055      3.188987
  N      -5.779868     -4.914385      3.789090
  Mo     -3.946809     -4.186383      3.950143
  N      -2.933685     -5.423461      5.168345
  C      -2.182433     -6.510410      4.560384
  C      -3.075030     -7.173650      3.518405
  H      -1.868920     -7.262333      5.300180
  H      -1.250239     -6.151039      4.086003
  H      -3.908885     -7.674473      4.029287
  H      -2.536636     -7.925228      2.910702
  H      -7.021391     -6.286173      2.726686
  H      -5.981600     -7.027417      3.952727
  H      -5.175374     -5.812745      1.257898
  H      -4.989615     -7.519314      1.754877
  H      -2.106817     -3.971837      0.536374
  H      -3.812312     -4.392916      0.316540
  H      -1.686271     -5.704188      2.064498
  H      -2.659679     -6.470319      0.778684
  C      -3.530031     -1.637074      0.439695
  C      -3.245771     -2.014163      1.896738
  C      -1.877241     -1.448354      2.393084
  C      -0.671772     -2.224489      1.947914
  C      -0.274462     -3.361432      2.671515
  C       0.806835     -4.136750      2.263494
  C       1.550860     -3.794208      1.125044
  C       2.731938     -4.635599      0.694334
  C       3.704014     -4.978855      1.803667
  C       4.121729     -4.004476      2.723097
  C       5.042329     -4.313661      3.724945
  C       5.567151     -5.605474      3.825706
  C       5.154744     -6.584840      2.920474
  C       4.227685     -6.272360      1.922074
  C       1.171845     -2.650615      0.412377
  C       0.075112     -1.881539      0.813342
  C      -7.793021     -5.036028      5.261429
  C      -6.966797     -4.203072      4.277783
  C      -7.825800     -3.666104      3.100201
  C      -8.871432     -2.683441      3.549524
  C     -10.214634     -3.053516      3.715123
  C     -11.159894     -2.144946      4.187783
  C     -10.796656     -0.829150      4.508413
  C     -11.824207      0.144549      5.041278
  C     -12.395289     -0.261433      6.385238
  C     -13.777440     -0.375910      6.576428
  C     -14.302601     -0.744658      7.818396
  C     -13.447387     -1.005195      8.889960
  C     -12.064735     -0.896275      8.710018
  C     -11.545412     -0.530600      7.468580
  C      -9.458551     -0.455220      4.338132
  C      -8.511545     -1.366737      3.867749
  C      -3.373136     -6.663810      7.298921
  C      -2.995393     -5.337388      6.629150
  C      -1.732509     -4.676652      7.261948
  C      -0.424890     -5.379151      7.016260
  C      -0.045484     -6.519179      7.744450
  C       1.137895     -7.197687      7.455680
  C       1.991401     -6.761278      6.432354
  C       3.275408     -7.497014      6.132187
  C       4.427937     -7.138858      7.051778
  C       5.250693     -8.139548      7.583972
  C       6.341799     -7.818281      8.396065
  C       6.626361     -6.483550      8.689821
  C       5.809524     -5.476163      8.167691
  C       4.720175     -5.802028      7.359420
  C       1.635195     -5.605197      5.727942
  C       0.452603     -4.924437      6.022480
  H      -4.501106     -2.036721      0.113104
  H      -2.757499     -2.001028     -0.252332
  H      -3.566843     -0.541976      0.350364
  H      -4.003749     -1.509869      2.512350
  H      -1.801420     -0.397057      2.072308
  H      -1.924105     -1.463986      3.492591
  H      -0.838883     -3.641666      3.563038
  H       1.095412     -5.013781      2.847999
  H       3.271334     -4.104449     -0.108170
  H       2.372895     -5.575867      0.242528
  H       3.709013     -2.995361      2.657162
  H       5.350065     -3.544198      4.435640
  H       6.276280     -5.849597      4.617919
  H       5.548997     -7.600233      2.996951
  H       3.902452     -7.045123      1.220858
  H       1.747918     -2.352879     -0.467677
  H      -0.197179     -0.991293      0.240555
  H      -7.161279     -5.381863      6.092175
  H      -8.614467     -4.435216      5.676143
  H      -8.238174     -5.917399      4.774993
  H      -6.584978     -3.323293      4.815500
  H      -7.134119     -3.180419      2.393993
  H      -8.301913     -4.508730      2.573803
  H     -10.520393     -4.074148      3.471272
  H     -12.197875     -2.461225      4.318317
  H     -11.359177      1.140135      5.127583
  H     -12.652617      0.246316      4.322277
  H     -14.450546     -0.174057      5.739416
  H     -15.383348     -0.830860      7.946496
  H     -13.853963     -1.294632      9.860509
  H     -11.388062     -1.100249      9.542135
  H     -10.463869     -0.460503      7.330179
  H      -9.154291      0.567371      4.575952
  H      -7.472119     -1.051506      3.743207
  H      -4.303799     -7.057316      6.864519
  H      -2.594871     -7.432202      7.194453
  H      -3.535851     -6.507723      8.375782
  H      -3.813018     -4.635338      6.849076
  H      -1.677646     -3.655554      6.854961
  H      -1.914034     -4.589174      8.346367
  H      -0.685859     -6.880054      8.552385
  H       1.409661     -8.082813      8.036906
  H       3.577910     -7.280346      5.094001
  H       3.104434     -8.582863      6.192405
  H       5.031397     -9.186159      7.357646
  H       6.968301     -8.614603      8.802722
  H       7.475893     -6.228440      9.325657
  H       6.021057     -4.429268      8.394380
  H       4.083476     -5.009560      6.961492
  H       2.294719     -5.230919      4.940545
  H       0.197104     -4.020307      5.466449
  N      -3.914113     -2.694843      4.944370
  H      -4.024769     -1.878376      5.545919
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.427348804858
  N      -3.381842     -3.480145      2.188764
  C      -3.003660     -4.362059      1.090404
  C      -2.687593     -5.748686      1.617021
  N      -3.658167     -6.140106      2.659168
  C      -4.988613     -6.489747      2.113795
  C      -6.042177     -6.241374      3.183595
  N      -5.800791     -4.933618      3.789818
  Mo     -3.966088     -4.212925      3.965652
  N      -2.964768     -5.456371      5.188078
  C      -2.215182     -6.546074      4.582913
  C      -3.103252     -7.201581      3.532265
  H      -1.915077     -7.303238      5.323161
  H      -1.275797     -6.192868      4.117897
  H      -3.943247     -7.699901      4.035403
  H      -2.563415     -7.954159      2.927099
  H      -7.039969     -6.298345      2.715097
  H      -6.009528     -7.046089      3.945059
  H      -5.180941     -5.826088      1.259695
  H      -5.006125     -7.535064      1.752780
  H      -2.107603     -3.993768      0.562253
  H      -3.811736     -4.414904      0.331920
  H      -1.698715     -5.729629      2.093336
  H      -2.662584     -6.493078      0.798410
  C      -3.534183     -1.661634      0.457592
  C      -3.256231     -2.037907      1.915921
  C      -1.891210     -1.469864      2.418654
  C      -0.680101     -2.239431      1.976828
  C      -0.285368     -3.381142      2.694792
  C       0.805623     -4.145829      2.293334
  C       1.562629     -3.787720      1.167996
  C       2.758142     -4.614492      0.750451
  C       3.726144     -4.939589      1.868524
  C       4.118064     -3.955893      2.789636
  C       5.036849     -4.245346      3.798914
  C       5.585946     -5.526697      3.905770
  C       5.199198     -6.515029      2.999096
  C       4.273831     -6.222297      1.992953
  C       1.184245     -2.641508      0.459756
  C       0.077475     -1.882954      0.853859
  C      -7.825600     -5.049615      5.245955
  C      -6.988774     -4.218123      4.270159
  C      -7.835416     -3.675803      3.086083
  C      -8.881575     -2.689869      3.526196
  C     -10.226794     -3.056242      3.684180
  C     -11.172881     -2.143671      4.147064
  C     -10.808585     -0.827542      4.465301
  C     -11.836715      0.148841      4.991473
  C     -12.381190     -0.231582      6.354185
  C     -13.758988     -0.352508      6.571206
  C     -14.260235     -0.697811      7.829604
  C     -13.385127     -0.927956      8.891996
  C     -12.006683     -0.812224      8.686345
  C     -11.511169     -0.470093      7.428559
  C      -9.468656     -0.457242      4.302293
  C      -8.520733     -1.372889      3.841748
  C      -3.380288     -6.679274      7.333642
  C      -3.012284     -5.358016      6.648808
  C      -1.745403     -4.688655      7.265209
  C      -0.437028     -5.389301      7.017294
  C      -0.053892     -6.529723      7.743330
  C       1.128127     -7.207690      7.448291
  C       1.977412     -6.770618      6.421429
  C       3.254615     -7.511407      6.109982
  C       4.431973     -7.149800      6.997328
  C       5.332599     -8.138808      7.413309
  C       6.454697     -7.814756      8.180184
  C       6.692854     -6.488552      8.546295
  C       5.798432     -5.493780      8.141208
  C       4.678205     -5.822678      7.376877
  C       1.619404     -5.612415      5.722200
  C       0.438019     -4.931940      6.022627
  H      -4.501863     -2.065557      0.126256
  H      -2.756448     -2.022749     -0.230086
  H      -3.574910     -0.566778      0.367754
  H      -4.017352     -1.534526      2.528485
  H      -1.817726     -0.417170      2.102059
  H      -1.943261     -1.489401      3.517918
  H      -0.858955     -3.672855      3.576665
  H       1.093269     -5.026632      2.872511
  H       3.297222     -4.079891     -0.049957
  H       2.415793     -5.561564      0.299620
  H       3.685929     -2.955221      2.719203
  H       5.323546     -3.469185      4.511051
  H       6.293312     -5.756406      4.703663
  H       5.612753     -7.522393      3.081231
  H       3.969141     -7.002304      1.290562
  H       1.769145     -2.332467     -0.410495
  H      -0.193680     -0.989590      0.285401
  H      -7.202431     -5.394274      6.083636
  H      -8.651558     -4.448649      5.651390
  H      -8.265111     -5.931898      4.756140
  H      -6.607312     -3.341049      4.812593
  H      -7.135301     -3.191186      2.387488
  H      -8.308674     -4.516201      2.553616
  H     -10.533168     -4.076935      3.441465
  H     -12.212695     -2.456506      4.271121
  H     -11.380395      1.150602      5.047170
  H     -12.678204      0.225071      4.284842
  H     -14.447661     -0.174409      5.741537
  H     -15.337929     -0.789607      7.977828
  H     -13.772992     -1.199053      9.875395
  H     -11.314550     -0.992483      9.511166
  H     -10.432702     -0.394825      7.270497
  H      -9.163628      0.565693      4.537516
  H      -7.479956     -1.060395      3.721935
  H      -4.311610     -7.082491      6.909676
  H      -2.599353     -7.445384      7.232874
  H      -3.537782     -6.512379      8.409624
  H      -3.829113     -4.655619      6.870419
  H      -1.697097     -3.671775      6.847037
  H      -1.919213     -4.589651      8.349929
  H      -0.690042     -6.892086      8.553796
  H       1.402428     -8.094399      8.025885
  H       3.539633     -7.311311      5.063179
  H       3.081210     -8.595898      6.186983
  H       5.149423     -9.178835      7.131224
  H       7.141789     -8.602343      8.495816
  H       7.565993     -6.231337      9.148378
  H       5.972621     -4.454002      8.425119
  H       3.983443     -5.039420      7.068336
  H       2.275786     -5.235457      4.933640
  H       0.180511     -4.026079      5.470453
  N      -3.931629     -2.719700      4.956815
  H      -4.062926     -1.896088      5.544788
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.427436723171
  N      -3.391097     -3.504843      2.204698
  C      -3.005810     -4.386998      1.108876
  C      -2.694263     -5.773757      1.637773
  N      -3.673846     -6.164200      2.671632
  C      -5.001278     -6.508220      2.115271
  C      -6.061655     -6.258514      3.177895
  N      -5.820786     -4.952782      3.788563
  Mo     -3.985029     -4.238232      3.978772
  N      -2.995663     -5.485860      5.207554
  C      -2.246871     -6.578640      4.606790
  C      -3.129518     -7.228271      3.548009
  H      -1.960007     -7.339813      5.348401
  H      -1.300452     -6.231587      4.151225
  H      -3.975493     -7.723806      4.043751
  H      -2.587633     -7.982378      2.946604
  H      -7.056532     -6.312487      2.702983
  H      -6.035456     -7.064542      3.938128
  H      -5.184349     -5.842158      1.261158
  H      -5.019762     -7.552852      1.752263
  H      -2.106749     -4.018360      0.586253
  H      -3.809303     -4.440140      0.345498
  H      -1.709511     -5.755308      2.122685
  H      -2.662975     -6.518177      0.819422
  C      -3.535921     -1.689078      0.470248
  C      -3.265510     -2.062765      1.930524
  C      -1.904528     -1.491691      2.440031
  C      -0.687347     -2.254591      2.002849
  C      -0.295276     -3.400639      2.715767
  C       0.805689     -4.154618      2.322100
  C       1.576100     -3.781225      1.210646
  C       2.786218     -4.593225      0.807855
  C       3.749516     -4.898056      1.935495
  C       4.115953     -3.903709      2.855861
  C       5.032513     -4.171718      3.872957
  C       5.604799     -5.442232      3.988993
  C       5.243156     -6.440938      3.083500
  C       4.320173     -6.169585      2.069003
  C       1.198537     -2.632712      0.506180
  C       0.081435     -1.884822      0.892117
  C      -7.855465     -5.064375      5.230651
  C      -7.009997     -4.234076      4.261399
  C      -7.845953     -3.687806      3.071550
  C      -8.892480     -2.698827      3.503183
  C     -10.239323     -3.061951      3.655376
  C     -11.185920     -2.145586      4.109374
  C     -10.820608     -0.828923      4.424364
  C     -11.848838      0.149969      4.945028
  C     -12.364517     -0.203830      6.326335
  C     -13.737099     -0.330673      6.571292
  C     -14.212464     -0.651514      7.846024
  C     -13.316307     -0.850786      8.897023
  C     -11.942912     -0.728790      8.663535
  C     -11.473183     -0.411201      7.389511
  C      -9.479247     -0.461785      4.266716
  C      -8.530758     -1.381314      3.815087
  C      -3.390709     -6.689419      7.367799
  C      -3.030219     -5.374192      6.667832
  C      -1.759363     -4.697377      7.268587
  C      -0.450619     -5.396745      7.018243
  C      -0.064976     -6.538929      7.740537
  C       1.115164     -7.216958      7.438592
  C       1.960912     -6.778311      6.409210
  C       3.230648     -7.524384      6.085254
  C       4.431515     -7.163250      6.941677
  C       5.400123     -8.132386      7.234367
  C       6.550143     -7.806441      7.957057
  C       6.748838     -6.498213      8.403692
  C       5.786614     -5.524565      8.123116
  C       4.638526     -5.855399      7.401380
  C       1.602545     -5.616444      5.717018
  C       0.422727     -4.935930      6.023716
  H      -4.500005     -2.097419      0.133908
  H      -2.752570     -2.048386     -0.211988
  H      -3.580198     -0.594581      0.378487
  H      -4.030378     -1.559649      2.538718
  H      -1.833519     -0.437855      2.126796
  H      -1.962410     -1.514230      3.539001
  H      -0.878352     -3.703570      3.587511
  H       1.092177     -5.038838      2.896493
  H       3.324976     -4.056111      0.008935
  H       2.461146     -5.547677      0.359586
  H       3.665309     -2.911728      2.778457
  H       5.298785     -3.387720      4.584371
  H       6.310197     -5.656053      4.792831
  H       5.675078     -7.439983      3.173759
  H       4.035780     -6.957861      1.367361
  H       1.792587     -2.312561     -0.353768
  H      -0.188489     -0.988681      0.327453
  H      -7.239463     -5.407373      6.074300
  H      -8.685563     -4.463652      5.627900
  H      -8.289559     -5.947879      4.738299
  H      -6.629266     -3.358999      4.807620
  H      -7.138543     -3.204395      2.379503
  H      -8.316528     -4.526553      2.534162
  H     -10.546285     -4.082893      3.414565
  H     -12.227237     -2.455354      4.228410
  H     -11.401875      1.157182      4.969141
  H     -12.703948      0.200570      4.252835
  H     -14.442243     -0.176640      5.750724
  H     -15.286467     -0.748455      8.016051
  H     -13.683918     -1.102746      9.893189
  H     -11.234421     -0.884958      9.479309
  H     -10.398433     -0.331180      7.210139
  H      -9.173489      0.561669      4.498600
  H      -7.488916     -1.071221      3.698574
  H      -4.322860     -7.100745      6.953534
  H      -2.608190     -7.454412      7.271450
  H      -3.543632     -6.511254      8.442599
  H      -3.845741     -4.670486      6.889881
  H      -1.716858     -3.684580      6.840061
  H      -1.925919     -4.587605      8.353441
  H      -0.697583     -6.903558      8.552616
  H       1.390915     -8.106404      8.011245
  H       3.498805     -7.337468      5.031241
  H       3.054307     -8.607528      6.175325
  H       5.247866     -9.158568      6.889922
  H       7.290277     -8.578668      8.175867
  H       7.643595     -6.239850      8.972599
  H       5.928958     -4.499427      8.470801
  H       3.893043     -5.087479      7.187581
  H       2.256493     -5.236100      4.928230
  H       0.164110     -4.027497      5.476407
  N      -3.949940     -2.742032      4.964997
  H      -4.101653     -1.910555      5.537280
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.427457336747
  N      -3.394648     -3.522462      2.215469
  C      -3.001609     -4.396948      1.116076
  C      -2.696588     -5.788010      1.637329
  N      -3.686941     -6.184252      2.658411
  C      -5.011209     -6.515683      2.086892
  C      -6.079440     -6.271577      3.142891
  N      -5.838342     -4.973102      3.768548
  Mo     -4.001015     -4.268737      3.980669
  N      -3.029105     -5.532084      5.207604
  C      -2.280586     -6.624042      4.604821
  C      -3.155625     -7.258398      3.530391
  H      -2.010071     -7.395105      5.342568
  H      -1.325625     -6.280548      4.164438
  H      -4.008856     -7.754875      4.012485
  H      -2.610788     -8.009433      2.927810
  H      -7.070807     -6.317742      2.659957
  H      -6.061641     -7.084895      3.895529
  H      -5.182711     -5.839612      1.238401
  H      -5.032193     -7.556430      1.712953
  H      -2.098603     -4.024729      0.603093
  H      -3.799485     -4.443804      0.346372
  H      -1.716687     -5.774675      2.132411
  H      -2.658371     -6.526430      0.813856
  C      -3.534844     -1.695428      0.492406
  C      -3.267382     -2.078527      1.950644
  C      -1.906752     -1.512506      2.465390
  C      -0.688915     -2.270515      2.021276
  C      -0.300929     -3.427958      2.718396
  C       0.802870     -4.174557      2.319750
  C       1.579894     -3.783597      1.218577
  C       2.794770     -4.587504      0.815572
  C       3.763395     -4.879015      1.942010
  C       4.124110     -3.874636      2.853997
  C       5.046063     -4.126787      3.870087
  C       5.628772     -5.392032      3.994669
  C       5.272931     -6.400275      3.097750
  C       4.345265     -6.144327      2.083109
  C       1.204779     -2.625954      0.528613
  C       0.084973     -1.884403      0.920041
  C      -7.880329     -5.091149      5.199005
  C      -7.027886     -4.254612      4.241515
  C      -7.854357     -3.693754      3.051723
  C      -8.896904     -2.701145      3.483918
  C     -10.245706     -3.058046      3.634506
  C     -11.188349     -2.137328      4.087701
  C     -10.817077     -0.822580      4.404013
  C     -11.840383      0.159608      4.927530
  C     -12.324349     -0.172209      6.325994
  C     -13.690926     -0.299730      6.602283
  C     -14.137848     -0.599928      7.892173
  C     -13.218811     -0.777579      8.927161
  C     -11.851245     -0.654707      8.662396
  C     -11.409881     -0.357736      7.373313
  C      -9.473954     -0.461619      4.247744
  C      -8.529443     -1.385503      3.796610
  C      -3.425105     -6.741679      7.364807
  C      -3.065499     -5.424484      6.668459
  C      -1.798243     -4.744793      7.274590
  C      -0.484755     -5.437935      7.031571
  C      -0.097411     -6.580837      7.752175
  C       1.090787     -7.248223      7.458190
  C       1.943221     -6.798769      6.438766
  C       3.221452     -7.532209      6.124251
  C       4.428794     -7.139943      6.958466
  C       5.468421     -8.059613      7.152453
  C       6.628668     -7.700672      7.841383
  C       6.766755     -6.408777      8.354923
  C       5.733802     -5.486015      8.174015
  C       4.575473     -5.849645      7.484170
  C       1.582358     -5.636644      5.749176
  C       0.394863     -4.966103      6.047845
  H      -4.497465     -2.103507      0.151586
  H      -2.749259     -2.049378     -0.190055
  H      -3.580582     -0.600512      0.407243
  H      -4.032400     -1.578666      2.561397
  H      -1.835682     -0.455512      2.163019
  H      -1.965730     -1.546078      3.564070
  H      -0.889592     -3.745312      3.581115
  H       1.087247     -5.067923      2.880712
  H       3.327840     -4.050058      0.013132
  H       2.476206     -5.546582      0.372274
  H       3.663936     -2.887435      2.770836
  H       5.307601     -3.335041      4.574588
  H       6.338574     -5.594613      4.797379
  H       5.714076     -7.394681      3.195398
  H       4.066573     -6.940086      1.387626
  H       1.802531     -2.293234     -0.323944
  H      -0.183234     -0.980707      0.366698
  H      -7.269867     -5.439335      6.044623
  H      -8.713686     -4.493807      5.594502
  H      -8.309979     -5.971898      4.697958
  H      -6.646400     -3.386205      4.797826
  H      -7.139535     -3.208734      2.368488
  H      -8.325689     -4.525481      2.504236
  H     -10.557140     -4.077250      3.392157
  H     -12.231520     -2.441677      4.204508
  H     -11.399660      1.169857      4.924109
  H     -12.710486      0.191716      4.253392
  H     -14.413965     -0.162422      5.794436
  H     -15.207599     -0.697739      8.086695
  H     -13.564151     -1.013406      9.935167
  H     -11.124991     -0.794027      9.465491
  H     -10.339506     -0.277142      7.169890
  H      -9.163575      0.560407      4.479720
  H      -7.486176     -1.080166      3.680448
  H      -4.352372     -7.157398      6.943917
  H      -2.638934     -7.503541      7.274145
  H      -3.587256     -6.564148      8.438308
  H      -3.882649     -4.722624      6.890335
  H      -1.758270     -3.732275      6.845215
  H      -1.970448     -4.633768      8.358459
  H      -0.732841     -6.953123      8.558441
  H       1.369255     -8.137677      8.029535
  H       3.481798     -7.365243      5.064651
  H       3.059896     -8.615610      6.237802
  H       5.363731     -9.073151      6.756456
  H       7.424986     -8.434278      7.981811
  H       7.669561     -6.125106      8.898478
  H       5.827981     -4.474459      8.573925
  H       3.776898     -5.119263      7.344447
  H       2.241790     -5.244913      4.970815
  H       0.134985     -4.056131      5.503859
  N      -3.964691     -2.777098      4.973273
  H      -4.136104     -1.941543      5.534489
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.427569030399
  N      -3.384833     -3.539175      2.179602
  C      -2.983098     -4.402465      1.074488
  C      -2.693232     -5.801234      1.582880
  N      -3.699867     -6.204610      2.584749
  C      -5.020072     -6.514888      1.992505
  C      -6.098906     -6.279797      3.039836
  N      -5.855943     -4.993103      3.688051
  Mo     -4.016676     -4.303831      3.928989
  N      -3.074158     -5.591669      5.151358
  C      -2.323612     -6.680828      4.545082
  C      -3.186988     -7.293842      3.448801
  H      -2.071647     -7.463747      5.276919
  H      -1.358883     -6.338132      4.126121
  H      -4.049825     -7.792275      3.911408
  H      -2.637790     -8.039786      2.843827
  H      -7.085283     -6.313248      2.545526
  H      -6.094155     -7.104586      3.780398
  H      -5.175246     -5.821324      1.155090
  H      -5.046485     -7.548359      1.599296
  H      -2.071306     -4.029350      0.578033
  H      -3.770710     -4.434755      0.293558
  H      -1.720234     -5.799088      2.092364
  H      -2.645992     -6.529831      0.751011
  C      -3.485273     -1.690935      0.475029
  C      -3.244217     -2.092763      1.932861
  C      -1.887183     -1.545454      2.474347
  C      -0.671048     -2.314250      2.045409
  C      -0.314935     -3.487011      2.733893
  C       0.788434     -4.241364      2.350924
  C       1.595925     -3.846228      1.273200
  C       2.810564     -4.661770      0.893954
  C       3.766979     -4.931284      2.037506
  C       4.139162     -3.899590      2.913835
  C       5.043924     -4.131350      3.949882
  C       5.592476     -5.404765      4.135357
  C       5.225707     -6.439315      3.274141
  C       4.319129     -6.202302      2.235318
  C       1.250567     -2.675732      0.589619
  C       0.131573     -1.924336      0.966392
  C      -7.885559     -5.140748      5.132494
  C      -7.042655     -4.284918      4.184051
  C      -7.876059     -3.697470      3.011771
  C      -8.901085     -2.698246      3.469825
  C     -10.250715     -3.041816      3.643151
  C     -11.174844     -2.114037      4.120047
  C     -10.783377     -0.805950      4.439946
  C     -11.784126      0.183467      4.992334
  C     -12.222150     -0.138633      6.408319
  C     -13.579587     -0.254642      6.730895
  C     -13.985283     -0.543647      8.036896
  C     -13.033350     -0.721982      9.041707
  C     -11.674602     -0.610990      8.730526
  C     -11.274502     -0.324772      7.425512
  C      -9.439521     -0.458249      4.260663
  C      -8.514082     -1.388609      3.784487
  C      -3.521469     -6.832677      7.280586
  C      -3.139276     -5.506770      6.613122
  C      -1.883034     -4.837639      7.253495
  C      -0.560963     -5.513682      7.011683
  C      -0.158273     -6.657223      7.722724
  C       1.050663     -7.292289      7.438925
  C       1.905274     -6.811945      6.435513
  C       3.215379     -7.492384      6.138498
  C       4.408354     -7.007764      6.942714
  C       5.532822     -7.834870      7.076291
  C       6.677804     -7.389474      7.737721
  C       6.715087     -6.104142      8.286632
  C       5.596279     -5.277284      8.170030
  C       4.453541     -5.725949      7.503087
  C       1.523214     -5.653862      5.751124
  C       0.317880     -5.013874      6.041180
  H      -4.445963     -2.086721      0.114599
  H      -2.692063     -2.044394     -0.198810
  H      -3.519857     -0.594754      0.401156
  H      -4.014523     -1.593561      2.537392
  H      -1.798472     -0.486652      2.182725
  H      -1.966268     -1.587105      3.571510
  H      -0.929045     -3.809620      3.576522
  H       1.048198     -5.145960      2.905332
  H       3.353343     -4.142306      0.086366
  H       2.492372     -5.628754      0.468208
  H       3.701004     -2.906966      2.786029
  H       5.317040     -3.316839      4.623436
  H       6.289063     -5.592086      4.953234
  H       5.642990     -7.438219      3.418300
  H       4.033638     -7.018669      1.566739
  H       1.870184     -2.340740     -0.246313
  H      -0.113317     -1.010876      0.418211
  H      -7.265456     -5.506171      5.964005
  H      -8.715020     -4.552806      5.549546
  H      -8.319623     -6.011308      4.617584
  H      -6.655807     -3.427629      4.753807
  H      -7.161555     -3.209211      2.330600
  H      -8.361481     -4.514521      2.454652
  H     -10.578072     -4.055494      3.398481
  H     -12.219237     -2.407670      4.252908
  H     -11.339341      1.191798      4.968786
  H     -12.676376      0.216423      4.347987
  H     -14.328356     -0.115965      5.946969
  H     -15.048659     -0.631970      8.267787
  H     -13.346392     -0.949146     10.062214
  H     -10.922795     -0.750913      9.509708
  H     -10.211003     -0.253436      7.186100
  H      -9.113534      0.558744      4.493622
  H      -7.469884     -1.093667      3.650539
  H      -4.439841     -7.234337      6.827380
  H      -2.738281     -7.598445      7.197999
  H      -3.711241     -6.670450      8.351937
  H      -3.957878     -4.804621      6.828577
  H      -1.843647     -3.815825      6.846732
  H      -2.071585     -4.750766      8.336915
  H      -0.792314     -7.050561      8.520051
  H       1.345703     -8.178018      8.007901
  H       3.462564     -7.344817      5.072960
  H       3.109049     -8.578880      6.287391
  H       5.508179     -8.841999      6.651266
  H       7.543608     -8.048592      7.827000
  H       7.608123     -5.752934      8.806464
  H       5.611342     -4.272361      8.596746
  H       3.589458     -5.066753      7.405213
  H       2.185641     -5.234048      4.990260
  H       0.043787     -4.105559      5.501670
  N      -3.979918     -2.821901      4.935893
  H      -4.168898     -1.984456      5.489376
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.427685434566
  N      -3.377536     -3.547528      2.141791
  C      -2.977505     -4.433281      1.054383
  C      -2.682466     -5.820305      1.591284
  N      -3.685032     -6.207075      2.604217
  C      -5.003464     -6.540454      2.021230
  C      -6.083895     -6.288779      3.063115
  N      -5.846969     -4.986719      3.681759
  Mo     -4.012231     -4.279330      3.904390
  N      -3.062185     -5.532180      5.154424
  C      -2.303484     -6.629492      4.571871
  C      -3.163649     -7.273009      3.491635
  H      -2.041320     -7.391591      5.321577
  H      -1.343136     -6.286680      4.143273
  H      -4.022257     -7.765935      3.968164
  H      -2.611052     -8.029038      2.902430
  H      -7.069730     -6.337811      2.568316
  H      -6.076761     -7.097063      3.822153
  H      -5.165281     -5.866385      1.168982
  H      -5.022811     -7.582218      1.650551
  H      -2.065920     -4.071364      0.548832
  H      -3.764890     -4.482744      0.274191
  H      -1.706896     -5.805251      2.096107
  H      -2.634202     -6.565155      0.773678
  C      -3.468975     -1.734250      0.397730
  C      -3.246000     -2.105414      1.866903
  C      -1.903709     -1.529440      2.417927
  C      -0.670417     -2.280910      2.010079
  C      -0.298118     -3.438367      2.714410
  C       0.820317     -4.178773      2.347125
  C       1.630211     -3.780177      1.273376
  C       2.860459     -4.578913      0.906879
  C       3.797760     -4.858659      2.066171
  C       4.108077     -3.856102      2.998302
  C       4.987174     -4.106448      4.052435
  C       5.573777     -5.367097      4.198446
  C       5.271051     -6.372638      3.279595
  C       4.387356     -6.118992      2.225580
  C       1.272182     -2.620013      0.577314
  C       0.136344     -1.885877      0.935231
  C      -7.859212     -5.130930      5.152761
  C      -7.035100     -4.283489      4.180501
  C      -7.889500     -3.723935      3.009936
  C      -8.912605     -2.723121      3.470426
  C     -10.257523     -3.070677      3.668323
  C     -11.178509     -2.142248      4.151289
  C     -10.788003     -0.829920      4.453501
  C     -11.783566      0.162007      5.011332
  C     -12.221605     -0.161794      6.426787
  C     -13.579343     -0.268876      6.751214
  C     -13.985211     -0.557612      8.057404
  C     -13.032946     -0.744945      9.060476
  C     -11.673809     -0.643433      8.747290
  C     -11.273684     -0.357079      7.442196
  C      -9.448344     -0.478096      4.249160
  C      -8.526583     -1.408466      3.766672
  C      -3.538184     -6.722427      7.303241
  C      -3.126043     -5.416546      6.613712
  C      -1.852947     -4.768622      7.237804
  C      -0.553732     -5.489217      7.006137
  C      -0.180706     -6.622465      7.747666
  C       1.006776     -7.302745      7.476172
  C       1.863545     -6.882490      6.448944
  C       3.153176     -7.604077      6.158703
  C       4.362866     -7.106527      6.926444
  C       5.479704     -7.941652      7.075357
  C       6.635313     -7.487112      7.711438
  C       6.690831     -6.185399      8.219058
  C       5.578258     -5.351719      8.090721
  C       4.425270     -5.809043      7.447884
  C       1.508418     -5.736463      5.727241
  C       0.327622     -5.049691      6.008645
  H      -4.422865     -2.140070      0.030164
  H      -2.664591     -2.096180     -0.258245
  H      -3.506978     -0.639582      0.302813
  H      -4.031891     -1.602337      2.447392
  H      -1.828928     -0.473388      2.112353
  H      -1.993047     -1.555862      3.514753
  H      -0.912395     -3.761037      3.556910
  H       1.090290     -5.071207      2.916510
  H       3.413964     -4.040573      0.118712
  H       2.559964     -5.541143      0.458733
  H       3.641315     -2.873391      2.900171
  H       5.211761     -3.314856      4.770070
  H       6.248895     -5.567864      5.031915
  H       5.715585     -7.363296      3.391615
  H       4.148417     -6.914734      1.514938
  H       1.895577     -2.279634     -0.253749
  H      -0.117783     -0.980784      0.377401
  H      -7.224632     -5.485405      5.978000
  H      -8.683135     -4.540105      5.576770
  H      -8.299651     -6.007758      4.654059
  H      -6.652044     -3.411538      4.730273
  H      -7.189056     -3.244203      2.308468
  H      -8.381034     -4.552582      2.475688
  H     -10.584989     -4.087929      3.438712
  H     -12.219110     -2.440049      4.304021
  H     -11.334349      1.168519      4.989880
  H     -12.676179      0.201824      4.367629
  H     -14.328300     -0.123055      5.968591
  H     -15.048934     -0.638588      8.289758
  H     -13.346112     -0.972183     10.081005
  H     -10.921669     -0.790733      9.524896
  H     -10.210046     -0.292863      7.201258
  H      -9.123302      0.542620      4.467194
  H      -7.485624     -1.110393      3.614259
  H      -4.473653     -7.098759      6.863218
  H      -2.779201     -7.512525      7.220469
  H      -3.709011     -6.542576      8.375080
  H      -3.928548     -4.692524      6.816333
  H      -1.783713     -3.756117      6.811934
  H      -2.037832     -4.658311      8.319855
  H      -0.823540     -6.974023      8.557824
  H       1.276972     -8.179787      8.070490
  H       3.385255     -7.493934      5.085527
  H       3.030768     -8.683436      6.344312
  H       5.443011     -8.959734      6.678039
  H       7.496434     -8.150911      7.811131
  H       7.594085     -5.826886      8.715862
  H       5.607302     -4.335231      8.488452
  H       3.562151     -5.148782      7.344635
  H       2.174528     -5.366958      4.942760
  H       0.075479     -4.155170      5.436201
  N      -3.985604     -2.776573      4.881104
  H      -4.185226     -1.931070      5.418729
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.427949054329
  N      -3.384251     -3.542563      2.156842
  C      -2.989539     -4.426603      1.065912
  C      -2.693842     -5.815635      1.597956
  N      -3.693153     -6.203171      2.613272
  C      -5.013550     -6.532548      2.032730
  C      -6.090552     -6.280925      3.077686
  N      -5.849565     -4.980875      3.698780
  Mo     -4.012663     -4.278091      3.920928
  N      -3.062237     -5.536311      5.164527
  C      -2.308148     -6.634227      4.577014
  C      -3.172135     -7.272625      3.496699
  H      -2.048031     -7.400214      5.323845
  H      -1.347210     -6.294442      4.147396
  H      -4.030810     -7.765076      3.973524
  H      -2.622297     -8.028213      2.904351
  H      -7.077646     -6.326473      2.585099
  H      -6.083031     -7.090852      3.834663
  H      -5.175716     -5.856728      1.182107
  H      -5.035925     -7.573675      1.660349
  H      -2.080174     -4.064278      0.556686
  H      -3.780680     -4.474140      0.289327
  H      -1.716870     -5.803593      2.099182
  H      -2.650030     -6.558417      0.778359
  C      -3.473328     -1.727334      0.416633
  C      -3.248618     -2.100540      1.884787
  C      -1.903472     -1.527896      2.433139
  C      -0.672368     -2.284077      2.025803
  C      -0.303002     -3.440967      2.733386
  C       0.810330     -4.188323      2.364255
  C       1.618228     -3.796597      1.286185
  C       2.843249     -4.601984      0.918898
  C       3.794562     -4.859427      2.070721
  C       4.123113     -3.835847      2.973388
  C       5.022632     -4.061841      4.015567
  C       5.614790     -5.317976      4.176270
  C       5.290427     -6.345348      3.289050
  C       4.384792     -6.116462      2.248439
  C       1.264576     -2.636344      0.588847
  C       0.134008     -1.895171      0.948817
  C      -7.870305     -5.112384      5.159208
  C      -7.037433     -4.271379      4.189078
  C      -7.884867     -3.716974      3.011142
  C      -8.917670     -2.721930      3.461496
  C     -10.261402     -3.079003      3.649741
  C     -11.193312     -2.155994      4.121325
  C     -10.815617     -0.839456      4.420664
  C     -11.823398      0.145442      4.968248
  C     -12.245858     -0.162193      6.392168
  C     -13.599605     -0.280007      6.729464
  C     -13.991361     -0.554813      8.042838
  C     -13.028806     -0.716774      9.040428
  C     -11.673618     -0.604223      8.714444
  C     -11.287501     -0.332074      7.402204
  C      -9.476992     -0.478118      4.226470
  C      -8.543830     -1.403516      3.756143
  C      -3.512890     -6.736671      7.312070
  C      -3.121085     -5.424007      6.624468
  C      -1.854345     -4.766564      7.251005
  C      -0.550158     -5.481026      7.026506
  C      -0.191083     -6.627583      7.753463
  C       0.993614     -7.311959      7.481017
  C       1.867148     -6.876766      6.474849
  C       3.148045     -7.611831      6.181367
  C       4.375507     -7.130696      6.936779
  C       5.522737     -7.937546      6.965500
  C       6.699103     -7.493159      7.569590
  C       6.747102     -6.229492      8.166155
  C       5.607458     -5.423605      8.154346
  C       4.431910     -5.871836      7.546096
  C       1.529152     -5.713757      5.771448
  C       0.347440     -5.026432      6.049832
  H      -4.427516     -2.132421      0.049362
  H      -2.669342     -2.088274     -0.240344
  H      -3.511331     -0.632636      0.323542
  H      -4.031746     -1.595893      2.468040
  H      -1.826308     -0.472961      2.124842
  H      -1.991224     -1.551560      3.530154
  H      -0.917053     -3.758176      3.578246
  H       1.077923     -5.082135      2.933358
  H       3.386160     -4.079342      0.113047
  H       2.537130     -5.573002      0.494264
  H       3.655366     -2.855210      2.861254
  H       5.259440     -3.255179      4.711950
  H       6.305640     -5.500342      5.000777
  H       5.735994     -7.334122      3.416555
  H       4.130945     -6.927901      1.561429
  H       1.886884     -2.301805     -0.245295
  H      -0.117633     -0.990545      0.389242
  H      -7.243687     -5.461185      5.992651
  H      -8.697882     -4.518160      5.571303
  H      -8.306333     -5.992543      4.662620
  H      -6.655685     -3.398150      4.737698
  H      -7.181614     -3.235000      2.314005
  H      -8.367821     -4.549340      2.474980
  H     -10.579010     -4.099571      3.421336
  H     -12.232836     -2.461113      4.266212
  H     -11.390840      1.158481      4.927373
  H     -12.721261      0.159223      4.330980
  H     -14.356396     -0.154836      5.950987
  H     -15.052031     -0.645245      8.285042
  H     -13.330890     -0.933104     10.066571
  H     -10.913532     -0.731930      9.487654
  H     -10.226692     -0.259373      7.151455
  H      -9.161865      0.546017      4.442475
  H      -7.504221     -1.097779      3.610512
  H      -4.441897     -7.129937      6.873601
  H      -2.739924     -7.513292      7.228627
  H      -3.686069     -6.560246      8.384012
  H      -3.931072     -4.709711      6.832280
  H      -1.790105     -3.752658      6.827484
  H      -2.043675     -4.659383      8.332369
  H      -0.848388     -6.993247      8.545655
  H       1.248109     -8.205418      8.057254
  H       3.374715     -7.515842      5.104818
  H       3.013854     -8.687719      6.374656
  H       5.492403     -8.925680      6.498736
  H       7.581727     -8.135852      7.576889
  H       7.665345     -5.879677      8.641007
  H       5.630169     -4.437139      8.621685
  H       3.548630     -5.231808      7.535492
  H       2.206157     -5.334754      5.001013
  H       0.108223     -4.117612      5.494626
  N      -3.978883     -2.773973      4.895112
  H      -4.191782     -1.922744      5.418599
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.428075356988
  N      -3.382352     -3.542665      2.182383
  C      -2.979942     -4.419085      1.088296
  C      -2.686871     -5.811957      1.612174
  N      -3.692142     -6.207667      2.617962
  C      -5.009068     -6.532130      2.027301
  C      -6.091983     -6.288996      3.068082
  N      -5.854351     -4.994186      3.701013
  Mo     -4.019052     -4.291906      3.938796
  N      -3.075260     -5.558059      5.177407
  C      -2.318410     -6.652435      4.586069
  C      -3.176483     -7.283411      3.496799
  H      -2.062003     -7.423365      5.329017
  H      -1.355457     -6.309609      4.163779
  H      -4.037765     -7.779343      3.965189
  H      -2.623075     -8.034811      2.902457
  H      -7.076058     -6.330419      2.569201
  H      -6.089090     -7.104998      3.818459
  H      -5.166192     -5.848937      1.181689
  H      -5.029691     -7.570068      1.645946
  H      -2.067184     -4.052825      0.587886
  H      -3.765423     -4.461757      0.305674
  H      -1.713410     -5.802979      2.120133
  H      -2.636803     -6.548616      0.787423
  C      -3.454722     -1.711738      0.456936
  C      -3.240483     -2.098939      1.923009
  C      -1.895343     -1.537933      2.481476
  C      -0.667318     -2.296251      2.068765
  C      -0.309801     -3.466975      2.759844
  C       0.801849     -4.214536      2.386371
  C       1.618573     -3.811087      1.319148
  C       2.844129     -4.615663      0.952373
  C       3.793453     -4.869054      2.106590
  C       4.124396     -3.839990      3.001933
  C       5.020655     -4.061837      4.047749
  C       5.604849     -5.320057      4.221061
  C       5.278111     -6.352681      3.340852
  C       4.377745     -6.127248      2.294926
  C       1.274764     -2.639504      0.636347
  C       0.146383     -1.897104      1.001208
  C      -7.882575     -5.132717      5.151160
  C      -7.045169     -4.287598      4.188559
  C      -7.886071     -3.729083      3.007443
  C      -8.918352     -2.731305      3.452817
  C     -10.264062     -3.084323      3.634302
  C     -11.196381     -2.157327      4.097266
  C     -10.817195     -0.840745      4.394237
  C     -11.825430      0.148944      4.931820
  C     -12.242012     -0.139888      6.361540
  C     -13.594688     -0.248188      6.706298
  C     -13.981667     -0.504107      8.024832
  C     -13.015311     -0.656454      9.020265
  C     -11.661227     -0.553386      8.686856
  C     -11.279868     -0.300071      7.369471
  C      -9.476339     -0.483691      4.207445
  C      -8.542810     -1.413045      3.745889
  C      -3.533709     -6.767431      7.318904
  C      -3.137609     -5.452322      6.637988
  C      -1.871964     -4.797836      7.270908
  C      -0.565922     -5.509906      7.046527
  C      -0.203435     -6.655004      7.773694
  C       0.983205     -7.336581      7.500639
  C       1.855458     -6.899011      6.494915
  C       3.136080     -7.631089      6.196215
  C       4.382989     -7.111442      6.893953
  C       5.570702     -7.853398      6.802579
  C       6.762394     -7.372096      7.343492
  C       6.787201     -6.135941      7.997309
  C       5.608748     -5.396901      8.106746
  C       4.416735     -5.881916      7.560559
  C       1.515021     -5.735792      5.792838
  C       0.331641     -5.051843      6.070904
  H      -4.408232     -2.109070      0.079772
  H      -2.647908     -2.069881     -0.198045
  H      -3.487396     -0.616112      0.373748
  H      -4.024368     -1.595494      2.506632
  H      -1.812434     -0.480233      2.184322
  H      -1.986394     -1.572991      3.577850
  H      -0.930406     -3.792683      3.596705
  H       1.061864     -5.117481      2.944299
  H       3.386920     -4.094393      0.145729
  H       2.539335     -5.588386      0.530912
  H       3.660543     -2.858462      2.881316
  H       5.259032     -3.250954      4.738612
  H       6.290835     -5.500507      5.049892
  H       5.717327     -7.343006      3.479108
  H       4.121891     -6.942765      1.613539
  H       1.903615     -2.296353     -0.189333
  H      -0.097012     -0.982963      0.453567
  H      -7.259980     -5.484735      5.986312
  H      -8.712212     -4.540277      5.561539
  H      -8.315908     -6.010974      4.648873
  H      -6.666854     -3.416086      4.742200
  H      -7.177870     -3.247968      2.314777
  H      -8.368309     -4.559247      2.467365
  H     -10.583332     -4.104429      3.406243
  H     -12.237737     -2.459107      4.235731
  H     -11.395560      1.162393      4.875693
  H     -12.725746      0.151569      4.298016
  H     -14.354364     -0.130443      5.929506
  H     -15.041570     -0.587370      8.272798
  H     -13.313635     -0.857978     10.050493
  H     -10.898189     -0.673669      9.458322
  H     -10.219928     -0.234567      7.113261
  H      -9.159942      0.540502      4.421189
  H      -7.501795     -1.110204      3.604587
  H      -4.461459     -7.157728      6.875272
  H      -2.761422     -7.544302      7.234860
  H      -3.710662     -6.595316      8.390909
  H      -3.947488     -4.738056      6.846338
  H      -1.807323     -3.781848      6.852533
  H      -2.064053     -4.695483      8.352224
  H      -0.858708     -7.021717      8.566868
  H       1.239882     -8.229725      8.076347
  H       3.332883     -7.575396      5.110872
  H       3.018652     -8.700347      6.432914
  H       5.559264     -8.818762      6.289500
  H       7.676059     -7.963484      7.256336
  H       7.718201     -5.756912      8.422233
  H       5.613021     -4.433011      8.619478
  H       3.503721     -5.290656      7.641250
  H       2.192135     -5.353824      5.024299
  H       0.090641     -4.143317      5.515996
  N      -3.990749     -2.790784      4.917890
  H      -4.226211     -1.936629      5.427420
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.428108341733
  N      -3.386992     -3.494468      2.191622
  C      -2.991992     -4.367772      1.093211
  C      -2.680062     -5.759159      1.610975
  N      -3.663067     -6.164711      2.633917
  C      -4.985885     -6.507658      2.068876
  C      -6.052320     -6.276192      3.129405
  N      -5.817890     -4.977727      3.756438
  Mo     -3.988150     -4.249377      3.958655
  N      -3.000108     -5.498300      5.175475
  C      -2.243353     -6.584989      4.569050
  C      -3.118332     -7.233162      3.504047
  H      -1.948559     -7.345362      5.307826
  H      -1.300678     -6.225696      4.117289
  H      -3.963169     -7.737282      3.993216
  H      -2.569871     -7.979955      2.899434
  H      -7.043570     -6.326785      2.646203
  H      -6.030254     -7.091720      3.879682
  H      -5.169075     -5.828802      1.224793
  H      -4.999587     -7.546630      1.689817
  H      -2.087093     -3.995759      0.582205
  H      -3.785747     -4.416012      0.319340
  H      -1.698605     -5.742757      2.102176
  H      -2.638256     -6.494261      0.784424
  C      -3.477764     -1.657116      0.472653
  C      -3.249835     -2.050410      1.935369
  C      -1.896002     -1.496562      2.476271
  C      -0.684822     -2.274761      2.051775
  C      -0.329203     -3.439331      2.753663
  C       0.766863     -4.206347      2.372156
  C       1.564129     -3.833295      1.279836
  C       2.777043     -4.655459      0.906315
  C       3.731292     -4.901830      2.057263
  C       4.098911     -3.858627      2.920108
  C       4.992002     -4.079334      3.969022
  C       5.530096     -5.351587      4.181167
  C       5.166763     -6.398723      3.332591
  C       4.275535     -6.172990      2.279619
  C       1.218342     -2.671268      0.581245
  C       0.108498     -1.907143      0.957357
  C      -7.835166     -5.116623      5.224620
  C      -7.010819     -4.276513      4.245856
  C      -7.866762     -3.742190      3.063255
  C      -8.904734     -2.745841      3.499899
  C     -10.249615     -3.103587      3.676686
  C     -11.190078     -2.176079      4.122313
  C     -10.820318     -0.853544      4.403571
  C     -11.840396      0.141869      4.907811
  C     -12.324465     -0.153874      6.314190
  C     -13.692542     -0.240404      6.599173
  C     -14.140910     -0.499980      7.897374
  C     -13.221581     -0.677847      8.932296
  C     -11.852619     -0.596690      8.658740
  C     -11.409957     -0.339859      7.361450
  C      -9.479343     -0.492670      4.224394
  C      -8.537503     -1.422684      3.781567
  C      -3.479524     -6.736985      7.296434
  C      -3.067058     -5.414560      6.637485
  C      -1.797419     -4.781364      7.287379
  C      -0.495344     -5.500921      7.053251
  C      -0.145111     -6.656926      7.767844
  C       1.034034     -7.349818      7.486632
  C       1.915850     -6.904403      6.494419
  C       3.187307     -7.650618      6.183506
  C       4.438698     -7.151743      6.890476
  C       5.603688     -7.932452      6.836438
  C       6.793567     -7.491219      7.414023
  C       6.840350     -6.254386      8.064610
  C       5.684066     -5.476527      8.137679
  C       4.493037     -5.922971      7.557381
  C       1.593219     -5.724039      5.811044
  C       0.412608     -5.036085      6.089217
  H      -4.437563     -2.045499      0.102643
  H      -2.679838     -2.016490     -0.192324
  H      -3.504387     -0.560847      0.395338
  H      -4.026352     -1.546150      2.528602
  H      -1.806646     -0.442182      2.169079
  H      -1.972473     -1.524139      3.573668
  H      -0.932912     -3.738968      3.612692
  H       1.029864     -5.097404      2.947261
  H       3.314709     -4.150692      0.086255
  H       2.458146     -5.631714      0.504696
  H       3.666369     -2.866482      2.772553
  H       5.259501     -3.257130      4.635471
  H       6.207815     -5.531062      5.016415
  H       5.569757     -7.399910      3.500508
  H       3.988289     -6.999002      1.623902
  H       1.834403     -2.350746     -0.262981
  H      -0.134004     -0.998847      0.399657
  H      -7.203461     -5.462770      6.055442
  H      -8.659736     -4.520763      5.639952
  H      -8.275060     -5.998011      4.733390
  H      -6.637587     -3.394139      4.785229
  H      -7.169262     -3.267280      2.355642
  H      -8.348463     -4.584108      2.541320
  H     -10.563001     -4.127556      3.457928
  H     -12.230637     -2.482305      4.256517
  H     -11.397157      1.150708      4.880372
  H     -12.711109      0.161474      4.233854
  H     -14.415332     -0.102975      5.791079
  H     -15.211895     -0.566029      8.098381
  H     -13.567993     -0.881978      9.946834
  H     -11.126055     -0.736759      9.461446
  H     -10.338874     -0.290535      7.151875
  H      -9.169938      0.535701      4.428007
  H      -7.497211     -1.115863      3.644096
  H      -4.414613     -7.105575      6.850236
  H      -2.717650     -7.520727      7.192065
  H      -3.647442     -6.584679      8.372985
  H      -3.872903     -4.698011      6.853434
  H      -1.721448     -3.756142      6.894421
  H      -1.991821     -4.703155      8.370206
  H      -0.805712     -7.024362      8.555852
  H       1.277495     -8.253468      8.051562
  H       3.378826     -7.591752      5.097758
  H       3.057215     -8.719685      6.414190
  H       5.576310     -8.897856      6.324106
  H       7.688904     -8.113470      7.356865
  H       7.770788     -5.904744      8.515167
  H       5.705810     -4.511650      8.648098
  H       3.597810     -5.301736      7.613297
  H       2.280258     -5.338655      5.053782
  H       0.185104     -4.117009      5.545696
  N      -3.968092     -2.748004      4.938953
  H      -4.206920     -1.901953      5.460193
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.428309200855
  N      -3.390949     -3.519900      2.165257
  C      -3.000621     -4.403426      1.073369
  C      -2.693018     -5.791834      1.601199
  N      -3.677900     -6.186885      2.626628
  C      -5.000441     -6.531549      2.061974
  C      -6.068693     -6.288670      3.118339
  N      -5.831274     -4.986292      3.736303
  Mo     -4.000005     -4.260772      3.936040
  N      -3.016142     -5.500935      5.163811
  C      -2.261531     -6.595321      4.567997
  C      -3.136771     -7.249161      3.506759
  H      -1.970895     -7.349938      5.314258
  H      -1.316424     -6.242700      4.115664
  H      -3.983902     -7.746306      3.999194
  H      -2.589896     -8.002999      2.909413
  H      -7.059180     -6.340145      2.633620
  H      -6.050746     -7.098529      3.875003
  H      -5.180709     -5.859084      1.212073
  H      -5.015562     -7.573455      1.691186
  H      -2.094396     -4.039756      0.558973
  H      -3.794694     -4.454617      0.299925
  H      -1.710717     -5.775464      2.091413
  H      -2.653611     -6.532537      0.779350
  C      -3.473908     -1.701998      0.426443
  C      -3.254861     -2.078175      1.895304
  C      -1.908195     -1.507187      2.440550
  C      -0.686496     -2.279245      2.035999
  C      -0.309351     -3.415391      2.772110
  C       0.793784     -4.179763      2.406372
  C       1.579397     -3.829658      1.298608
  C       2.797921     -4.649942      0.939332
  C       3.760351     -4.859136      2.092098
  C       4.106329     -3.797916      2.941692
  C       5.002876     -3.987614      3.993942
  C       5.567585     -5.245195      4.221765
  C       5.227236     -6.309902      3.385736
  C       4.330753     -6.116241      2.330900
  C       1.217557     -2.690417      0.570748
  C       0.100034     -1.929888      0.930489
  C      -7.846063     -5.119506      5.208432
  C      -7.021731     -4.282124      4.227295
  C      -7.880441     -3.745355      3.048057
  C      -8.911093     -2.743770      3.490494
  C     -10.256503     -3.095034      3.675636
  C     -11.188982     -2.164039      4.131263
  C     -10.810166     -0.844597      4.415023
  C     -11.820547      0.153665      4.933079
  C     -12.290649     -0.143397      6.344028
  C     -13.656077     -0.218951      6.644608
  C     -14.091655     -0.478970      7.947130
  C     -13.161981     -0.668635      8.970727
  C     -11.795585     -0.598740      8.681518
  C     -11.365708     -0.341285      7.379947
  C      -9.468755     -0.489866      4.226242
  C      -8.535080     -1.423183      3.773354
  C      -3.504376     -6.717471      7.293283
  C      -3.079160     -5.403914      6.624544
  C      -1.801701     -4.779780      7.265499
  C      -0.507192     -5.511293      7.029683
  C      -0.169581     -6.672974      7.740692
  C       1.007561     -7.371719      7.465013
  C       1.898150     -6.928151      6.480056
  C       3.171782     -7.674554      6.181164
  C       4.418168     -7.172699      6.892335
  C       5.609721     -7.903434      6.763984
  C       6.794179     -7.456999      7.348145
  C       6.808640     -6.266065      8.081552
  C       5.625980     -5.540592      8.229906
  C       4.440668     -5.991264      7.640796
  C       1.585535     -5.744313      5.796490
  C       0.406998     -5.050993      6.069288
  H      -4.429424     -2.097984      0.053005
  H      -2.669519     -2.064951     -0.228802
  H      -3.504352     -0.606568      0.337307
  H      -4.039172     -1.571190      2.475276
  H      -1.825239     -0.456848      2.117960
  H      -1.991969     -1.517909      3.537750
  H      -0.902925     -3.696064      3.644410
  H       1.070877     -5.050129      3.006273
  H       3.326868     -4.160078      0.104521
  H       2.485959     -5.638433      0.562678
  H       3.654159     -2.816610      2.781384
  H       5.254941     -3.151226      4.648873
  H       6.250644     -5.399116      5.058009
  H       5.652279     -7.299610      3.564475
  H       4.060630     -6.956477      1.685838
  H       1.825602     -2.386367     -0.285357
  H      -0.156789     -1.041120      0.348226
  H      -7.213216     -5.468827      6.037030
  H      -8.667009     -4.520531      5.626809
  H      -8.291089     -5.998619      4.717678
  H      -6.645463     -3.400109      4.765270
  H      -7.184541     -3.274465      2.336183
  H      -8.369921     -4.585097      2.529776
  H     -10.576761     -4.117019      3.457257
  H     -12.229864     -2.465913      4.273328
  H     -11.373674      1.160929      4.903180
  H     -12.698425      0.178691      4.268618
  H     -14.387030     -0.072131      5.845433
  H     -15.160855     -0.536017      8.160407
  H     -13.498453     -0.873349      9.988554
  H     -11.060961     -0.748324      9.475209
  H     -10.296711     -0.301037      7.158041
  H      -9.152357      0.536070      4.431829
  H      -7.493816     -1.121665      3.630712
  H      -4.448171     -7.074233      6.855762
  H      -2.754264     -7.512514      7.186167
  H      -3.661091     -6.558271      8.370614
  H      -3.876680     -4.677179      6.836514
  H      -1.717537     -3.756726      6.868626
  H      -1.991924     -4.696371      8.348835
  H      -0.836453     -7.037934      8.524778
  H       1.242768     -8.277055      8.030929
  H       3.370068     -7.620661      5.096269
  H       3.041570     -8.743228      6.415648
  H       5.607642     -8.832436      6.187300
  H       7.710797     -8.038604      7.231185
  H       7.735081     -5.911727      8.536744
  H       5.622361     -4.613071      8.805910
  H       3.523326     -5.411829      7.758244
  H       2.281200     -5.359614      5.046021
  H       0.188285     -4.129531      5.525739
  N      -3.977600     -2.749984      4.902153
  H      -4.230869     -1.896931      5.405486
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.428388376944
  N      -3.381688     -3.507970      2.146292
  C      -2.981105     -4.399653      1.064615
  C      -2.670955     -5.781800      1.607176
  N      -3.661335     -6.171140      2.629983
  C      -4.979241     -6.523721      2.059293
  C      -6.054723     -6.276249      3.107344
  N      -5.825076     -4.969123      3.718264
  Mo     -3.997610     -4.234948      3.920295
  N      -3.014401     -5.458759      5.165100
  C      -2.256466     -6.559462      4.585444
  C      -3.124017     -7.223885      3.524164
  H      -1.971905     -7.306559      5.341781
  H      -1.307629     -6.211504      4.136858
  H      -3.974001     -7.717153      4.015561
  H      -2.572360     -7.983086      2.938019
  H      -7.042667     -6.334730      2.618096
  H      -6.037803     -7.080710      3.869837
  H      -5.155791     -5.858246      1.203166
  H      -4.989000     -7.568460      1.696418
  H      -2.073402     -4.036722      0.552544
  H      -3.770456     -4.461089      0.287049
  H      -1.691304     -5.756776      2.102813
  H      -2.623854     -6.529729      0.792277
  C      -3.455751     -1.701457      0.394309
  C      -3.244570     -2.068278      1.866824
  C      -1.901953     -1.493841      2.419860
  C      -0.675761     -2.263508      2.024550
  C      -0.308330     -3.405631      2.756270
  C       0.794611     -4.171831      2.393808
  C       1.592460     -3.814904      1.297059
  C       2.808145     -4.639601      0.938635
  C       3.759942     -4.872271      2.096274
  C       4.105684     -3.826476      2.965192
  C       4.993247     -4.037879      4.021086
  C       5.553038     -5.301094      4.230394
  C       5.214198     -6.349897      3.374119
  C       4.322953     -6.135604      2.318722
  C       1.242045     -2.667998      0.575757
  C       0.122507     -1.907836      0.929648
  C      -7.839538     -5.112171      5.188348
  C      -7.019444     -4.270451      4.207629
  C      -7.881355     -3.737342      3.029731
  C      -8.917078     -2.742850      3.475896
  C     -10.259218     -3.103586      3.666804
  C     -11.195035     -2.180747      4.131941
  C     -10.822854     -0.860386      4.420469
  C     -11.835482      0.127247      4.954165
  C     -12.290390     -0.182643      6.367277
  C     -13.652382     -0.267962      6.680564
  C     -14.073692     -0.540629      7.985202
  C     -13.132979     -0.733434      8.998069
  C     -11.769899     -0.653970      8.696044
  C     -11.354261     -0.383825      7.392393
  C      -9.485172     -0.495813      4.224566
  C      -8.548126     -1.420983      3.761951
  C      -3.516544     -6.641639      7.310446
  C      -3.077760     -5.342060      6.624046
  C      -1.793282     -4.723613      7.254100
  C      -0.510401     -5.479246      7.035479
  C      -0.190686     -6.629740      7.772573
  C       0.975513     -7.352014      7.513064
  C       1.868059     -6.949823      6.511846
  C       3.130359     -7.721679      6.232797
  C       4.387231     -7.204692      6.911894
  C       5.578627     -7.934645      6.777413
  C       6.772103     -7.471105      7.329005
  C       6.795997     -6.263177      8.034404
  C       5.614713     -5.536264      8.185023
  C       4.420137     -6.004659      7.629292
  C       1.570619     -5.780598      5.797476
  C       0.406923     -5.058690      6.060446
  H      -4.408560     -2.101725      0.018314
  H      -2.647373     -2.067586     -0.254210
  H      -3.487512     -0.606689      0.297827
  H      -4.032879     -1.559088      2.439089
  H      -1.818434     -0.443172      2.098630
  H      -1.993611     -1.505558      3.516424
  H      -0.913863     -3.694450      3.617566
  H       1.060228     -5.050863      2.986175
  H       3.347811     -4.142393      0.115052
  H       2.491838     -5.620356      0.545521
  H       3.659814     -2.840351      2.817590
  H       5.245254     -3.213205      4.690691
  H       6.231908     -5.471716      5.067135
  H       5.636122     -7.343480      3.537701
  H       4.054817     -6.963523      1.657173
  H       1.858336     -2.359964     -0.272982
  H      -0.126846     -1.014650      0.351002
  H      -7.205013     -5.457538      6.017252
  H      -8.664468     -4.518114      5.606206
  H      -8.278893     -5.994051      4.697531
  H      -6.647608     -3.386829      4.746184
  H      -7.188879     -3.261153      2.318018
  H      -8.366620     -4.579241      2.510880
  H     -10.573608     -4.127138      3.447279
  H     -12.232836     -2.490310      4.279981
  H     -11.395860      1.137830      4.927104
  H     -12.719455      0.151050      4.297742
  H     -14.392013     -0.118722      5.889859
  H     -15.140413     -0.605155      8.208535
  H     -13.458314     -0.948155     10.017452
  H     -11.026728     -0.806163      9.481228
  H     -10.287775     -0.336625      7.160161
  H      -9.173951      0.530810      4.434576
  H      -7.509283     -1.112524      3.616252
  H      -4.465137     -6.992499      6.878497
  H      -2.776020     -7.447488      7.212550
  H      -3.670115     -6.466618      8.385740
  H      -3.866857     -4.603224      6.825543
  H      -1.693928     -3.710960      6.834711
  H      -1.983105     -4.614079      8.335172
  H      -0.862143     -6.966043      8.565771
  H       1.198325     -8.246474      8.100834
  H       3.320452     -7.714721      5.145268
  H       2.989978     -8.778214      6.512811
  H       5.568894     -8.876768      6.222460
  H       7.688473     -8.052278      7.208039
  H       7.729308     -5.895815      8.464535
  H       5.618947     -4.594539      8.737486
  H       3.503890     -5.423853      7.746875
  H       2.269168     -5.426368      5.034357
  H       0.200203     -4.148291      5.494252
  N      -3.986473     -2.714557      4.871706
  H      -4.251356     -1.857582      5.362368
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.428442746164
  N      -3.389565     -3.504901      2.146929
  C      -2.987234     -4.395560      1.065193
  C      -2.673320     -5.777418      1.606875
  N      -3.660657     -6.169377      2.631622
  C      -4.978576     -6.526425      2.064082
  C      -6.052714     -6.282607      3.114523
  N      -5.824627     -4.975979      3.727185
  Mo     -3.999508     -4.234071      3.922086
  N      -3.001890     -5.449924      5.162246
  C      -2.246619     -6.551863      4.580676
  C      -3.118667     -7.219827      3.525554
  H      -1.955776     -7.295900      5.337505
  H      -1.301426     -6.203418      4.125312
  H      -3.966083     -7.712705      4.021794
  H      -2.569013     -7.979829      2.938565
  H      -7.041371     -6.341693      2.626747
  H      -6.033547     -7.088338      3.875592
  H      -5.159515     -5.861885      1.208122
  H      -4.985498     -7.571242      1.701332
  H      -2.080261     -4.030572      0.553136
  H      -3.776467     -4.458689      0.287625
  H      -1.692781     -5.750351      2.100330
  H      -2.626536     -6.524772      0.791427
  C      -3.463818     -1.696590      0.396623
  C      -3.254111     -2.064947      1.869012
  C      -1.913187     -1.489023      2.424722
  C      -0.685875     -2.256931      2.029607
  C      -0.313277     -3.394821      2.765151
  C       0.791189     -4.159493      2.403315
  C       1.584111     -3.805979      1.302003
  C       2.799147     -4.630688      0.939961
  C       3.749098     -4.873944      2.096967
  C       4.099759     -3.835512      2.972496
  C       4.985695     -4.058343      4.027572
  C       5.538675     -5.325752      4.229328
  C       5.194976     -6.367343      3.366177
  C       4.305802     -6.141544      2.311614
  C       1.228190     -2.663287      0.576486
  C       0.107991     -1.904354      0.930419
  C      -7.838411     -5.121340      5.199181
  C      -7.019899     -4.279460      4.217017
  C      -7.883775     -3.749235      3.039355
  C      -8.915567     -2.749976      3.484355
  C     -10.259216     -3.104765      3.675740
  C     -11.191446     -2.176913      4.138225
  C     -10.814090     -0.857088      4.422655
  C     -11.823576      0.137118      4.950190
  C     -12.296985     -0.174322      6.356678
  C     -13.663012     -0.243449      6.656009
  C     -14.100752     -0.516512      7.955145
  C     -13.172748     -0.725947      8.976394
  C     -11.805801     -0.662729      8.688304
  C     -11.373770     -0.392159      7.390094
  C      -9.474783     -0.498706      4.226809
  C      -8.541247     -1.428993      3.767432
  C      -3.507376     -6.633259      7.306305
  C      -3.061119     -5.335146      6.621602
  C      -1.771993     -4.723953      7.250244
  C      -0.491267     -5.483602      7.030460
  C      -0.174259     -6.634040      7.768810
  C       0.990727     -7.358892      7.510513
  C       1.885162     -6.958432      6.510436
  C       3.147177     -7.732206      6.234811
  C       4.403787     -7.208785      6.909432
  C       5.601090     -7.926630      6.762649
  C       6.792298     -7.459270      7.315927
  C       6.808212     -6.258894      8.034343
  C       5.621379     -5.543705      8.196614
  C       4.428939     -6.016344      7.639776
  C       1.590883     -5.788910      5.795165
  C       0.428175     -5.065022      6.056512
  H      -4.415964     -2.096823      0.019028
  H      -2.654629     -2.061405     -0.251618
  H      -3.496169     -0.601717      0.301658
  H      -4.044114     -1.557443      2.440550
  H      -1.830933     -0.437847      2.104825
  H      -2.006016     -1.502864      3.521080
  H      -0.914427     -3.680694      3.630637
  H       1.061151     -5.033737      3.000662
  H       3.340058     -4.129002      0.119986
  H       2.481349     -5.608238      0.540286
  H       3.659441     -2.846035      2.830925
  H       5.241531     -3.239269      4.702563
  H       6.215318     -5.505460      5.065940
  H       5.611438     -7.364263      3.523527
  H       4.033415     -6.963688      1.644652
  H       1.841083     -2.357609     -0.275572
  H      -0.145055     -1.014130      0.348836
  H      -7.202738     -5.467459      6.026897
  H      -8.662125     -4.526820      5.618691
  H      -8.279498     -6.002636      4.708865
  H      -6.649291     -3.394674      4.754470
  H      -7.192598     -3.277894      2.323166
  H      -8.373101     -4.592094      2.525804
  H     -10.577863     -4.127485      3.458497
  H     -12.230522     -2.481952      4.286569
  H     -11.374399      1.143726      4.932459
  H     -12.699775      0.172674      4.283804
  H     -14.392722     -0.081137      5.858702
  H     -15.170381     -0.568272      8.167595
  H     -13.511003     -0.940938      9.991500
  H     -11.072530     -0.827891      9.480136
  H     -10.304525     -0.357338      7.168566
  H      -9.159573      0.527231      4.434181
  H      -7.501137     -1.125089      3.621260
  H      -4.462677     -6.972412      6.879959
  H      -2.775671     -7.445813      7.198370
  H      -3.650696     -6.462156      8.383679
  H      -3.845367     -4.591914      6.825398
  H      -1.668611     -3.711075      6.832305
  H      -1.959649     -4.614699      8.331732
  H      -0.847093     -6.968064      8.561709
  H       1.210981     -8.253279      8.099304
  H       3.334675     -7.735747      5.147109
  H       3.007190     -8.786180      6.525020
  H       5.597864     -8.862073      6.196474
  H       7.713271     -8.030976      7.185293
  H       7.739767     -5.888175      8.465403
  H       5.619642     -4.607891      8.759035
  H       3.508234     -5.444755      7.766930
  H       2.291525     -5.436674      5.033019
  H       0.224321     -4.154649      5.489295
  N      -3.994286     -2.712960      4.873169
  H      -4.268345     -1.858712      5.363738
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.428528530166
  N      -3.409206     -3.498047      2.121699
  C      -2.998484     -4.393548      1.047278
  C      -2.672010     -5.768954      1.598620
  N      -3.653225     -6.161128      2.628966
  C      -4.969976     -6.533400      2.069043
  C      -6.042384     -6.292981      3.122296
  N      -5.820682     -4.983435      3.731407
  Mo     -4.002590     -4.219684      3.905583
  N      -2.971781     -5.406855      5.145198
  C      -2.221182     -6.515653      4.568964
  C      -3.100510     -7.199048      3.530458
  H      -1.920117     -7.248294      5.332603
  H      -1.282029     -6.170392      4.099462
  H      -3.942402     -7.688611      4.039295
  H      -2.553198     -7.964331      2.948098
  H      -7.032351     -6.358770      2.638031
  H      -6.016461     -7.096822      3.885138
  H      -5.160253     -5.876390      1.209291
  H      -4.968888     -7.580589      1.713024
  H      -2.094356     -4.024334      0.533022
  H      -3.786595     -4.469807      0.269723
  H      -1.690481     -5.729990      2.088918
  H      -2.622023     -6.521621      0.788249
  C      -3.491653     -1.703618      0.357796
  C      -3.283128     -2.059554      1.833381
  C      -1.947455     -1.471835      2.388262
  C      -0.716582     -2.240202      2.006009
  C      -0.337742     -3.361869      2.762657
  C       0.772838     -4.125550      2.417082
  C       1.563350     -3.788961      1.309004
  C       2.785358     -4.611355      0.963681
  C       3.724177     -4.843654      2.131803
  C       4.070695     -3.796445      2.998133
  C       4.944720     -4.010585      4.064995
  C       5.488609     -5.278184      4.288656
  C       5.148275     -6.328824      3.435107
  C       4.272269     -6.111349      2.367929
  C       1.198805     -2.664217      0.559685
  C       0.073983     -1.905478      0.898683
  C      -7.826627     -5.137484      5.214746
  C      -7.018850     -4.294400      4.224334
  C      -7.893373     -3.776504      3.049298
  C      -8.920713     -2.772380      3.494239
  C     -10.263803     -3.123098      3.696916
  C     -11.191365     -2.189800      4.157891
  C     -10.809884     -0.868079      4.428214
  C     -11.815194      0.133278      4.950315
  C     -12.300368     -0.174413      6.353365
  C     -13.668604     -0.223200      6.646454
  C     -14.116136     -0.491209      7.943316
  C     -13.195974     -0.715857      8.968423
  C     -11.826929     -0.672907      8.686580
  C     -11.385123     -0.407395      7.390617
  C      -9.471163     -0.514056      4.221503
  C      -8.542075     -1.449981      3.764489
  C      -3.487663     -6.567288      7.298776
  C      -3.018151     -5.282293      6.604550
  C      -1.713426     -4.692011      7.222151
  C      -0.445964     -5.476588      7.008636
  C      -0.154693     -6.630582      7.752234
  C       0.998627     -7.377188      7.503229
  C       1.908937     -6.993201      6.511100
  C       3.159789     -7.790081      6.250538
  C       4.423540     -7.273467      6.917320
  C       5.627339     -7.967560      6.717715
  C       6.822417     -7.508645      7.269401
  C       6.836324     -6.339911      8.038450
  C       5.643582     -5.649298      8.253927
  C       4.446920     -6.113924      7.698883
  C       1.641799     -5.819469      5.792015
  C       0.488687     -5.076297      6.041377
  H      -4.440743     -2.112149     -0.018478
  H      -2.679337     -2.068791     -0.286350
  H      -3.530173     -0.609695      0.254719
  H      -4.077666     -1.552518      2.399245
  H      -1.868408     -0.423484      2.058417
  H      -2.044782     -1.476835      3.484194
  H      -0.935362     -3.633654      3.635402
  H       1.049261     -4.983306      3.034748
  H       3.331221     -4.112405      0.145402
  H       2.475217     -5.592847      0.567822
  H       3.636989     -2.806495      2.840309
  H       5.197554     -3.184455      4.732462
  H       6.154706     -5.451284      5.134920
  H       5.557720     -7.325930      3.609128
  H       4.001288     -6.940185      1.708722
  H       1.810731     -2.370878     -0.297430
  H      -0.183773     -1.027673      0.300514
  H      -7.184347     -5.477485      6.039927
  H      -8.650787     -4.545675      5.637117
  H      -8.266466     -6.022634      4.730249
  H      -6.652205     -3.404588      4.756118
  H      -7.209894     -3.312544      2.321009
  H      -8.388085     -4.624681      2.549703
  H     -10.585825     -4.146807      3.489509
  H     -12.230035     -2.491737      4.315022
  H     -11.358014      1.136417      4.936002
  H     -12.686284      0.177409      4.277558
  H     -14.392230     -0.049017      5.846125
  H     -15.187357     -0.527110      8.150972
  H     -13.542038     -0.926893      9.981730
  H     -11.099813     -0.849924      9.481519
  H     -10.314534     -0.387916      7.173662
  H      -9.152990      0.513034      4.418399
  H      -7.502362     -1.149155      3.609292
  H      -4.458213     -6.880454      6.887385
  H      -2.780030     -7.399186      7.179078
  H      -3.609322     -6.392689      8.378302
  H      -3.785736     -4.522100      6.808274
  H      -1.591603     -3.684744      6.795478
  H      -1.895175     -4.569200      8.303246
  H      -0.839711     -6.950520      8.540340
  H       1.197712     -8.274464      8.095095
  H       3.346819     -7.822019      5.163539
  H       3.002686     -8.835280      6.564101
  H       5.626096     -8.876436      6.109788
  H       7.748265     -8.060819      7.096249
  H       7.770929     -5.975010      8.467906
  H       5.640431     -4.738715      8.856337
  H       3.521682     -5.561045      7.867839
  H       2.355996     -5.480850      5.036155
  H       0.306201     -4.163683      5.470596
  N      -4.013377     -2.688989      4.842712
  H      -4.313825     -1.836193      5.320854
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.428589401147
  N      -3.422454     -3.480284      2.108143
  C      -2.995889     -4.379197      1.042635
  C      -2.657184     -5.747473      1.605345
  N      -3.636428     -6.141580      2.636901
  C      -4.948007     -6.532369      2.077857
  C      -6.025194     -6.297728      3.127708
  N      -5.815414     -4.985615      3.735828
  Mo     -4.007784     -4.195605      3.896335
  N      -2.941533     -5.347003      5.139650
  C      -2.193605     -6.464050      4.574289
  C      -3.075485     -7.164700      3.549843
  H      -1.886320     -7.183753      5.347527
  H      -1.257903     -6.123309      4.094751
  H      -3.913548     -7.650474      4.068558
  H      -2.527485     -7.935933      2.975865
  H      -7.013533     -6.371031      2.641208
  H      -5.996090     -7.100434      3.891679
  H      -5.144234     -5.883983      1.212873
  H      -4.934560     -7.581940      1.729019
  H      -2.092607     -4.003603      0.531493
  H      -3.778406     -4.469446      0.260912
  H      -1.677081     -5.694483      2.096926
  H      -2.598903     -6.505508      0.800565
  C      -3.508722     -1.695326      0.335382
  C      -3.302037     -2.042777      1.813111
  C      -1.970323     -1.447444      2.369860
  C      -0.736091     -2.214169      1.995304
  C      -0.343323     -3.317518      2.771545
  C       0.768393     -4.082394      2.430884
  C       1.545270     -3.765391      1.307694
  C       2.764248     -4.591995      0.960157
  C       3.699206     -4.840171      2.127425
  C       4.062515     -3.799827      2.995043
  C       4.934530     -4.028912      4.060469
  C       5.459792     -5.304951      4.281219
  C       5.102102     -6.349006      3.426708
  C       4.227847     -6.116501      2.361370
  C       1.167917     -2.657297      0.539809
  C       0.042997     -1.897280      0.874534
  C      -7.817560     -5.158188      5.223371
  C      -7.019801     -4.308542      4.230195
  C      -7.902795     -3.800638      3.057477
  C      -8.926714     -2.793294      3.503583
  C     -10.268985     -3.141348      3.716450
  C     -11.192456     -2.204635      4.178546
  C     -10.807705     -0.881715      4.438985
  C     -11.809753      0.124523      4.958297
  C     -12.316672     -0.190522      6.351621
  C     -13.688692     -0.220849      6.628882
  C     -14.154781     -0.494484      7.918038
  C     -13.249819     -0.743302      8.951041
  C     -11.877140     -0.718836      8.684992
  C     -11.416813     -0.447708      7.396680
  C      -9.469928     -0.530593      4.222475
  C      -8.544675     -1.470143      3.764902
  C      -3.468151     -6.467928      7.311122
  C      -2.970509     -5.204095      6.597786
  C      -1.644526     -4.638951      7.192554
  C      -0.396275     -5.455106      6.982297
  C      -0.129680     -6.607492      7.738174
  C       1.008559     -7.379479      7.498548
  C       1.929032     -7.022980      6.505118
  C       3.168861     -7.844047      6.265818
  C       4.433531     -7.332727      6.934381
  C       5.638080     -8.025254      6.735023
  C       6.830171     -7.572214      7.298428
  C       6.839934     -6.410887      8.078480
  C       5.646318     -5.721471      8.293699
  C       4.453019     -6.180179      7.726921
  C       1.685017     -5.853852      5.770836
  C       0.545461     -5.086302      6.009603
  H      -4.455533     -2.110230     -0.039692
  H      -2.694288     -2.060992     -0.305796
  H      -3.551747     -0.602190      0.226363
  H      -4.100212     -1.536365      2.374552
  H      -1.893993     -0.400295      2.035668
  H      -2.071730     -1.449430      3.465388
  H      -0.928712     -3.573986      3.657515
  H       1.054513     -4.925147      3.064400
  H       3.314125     -4.088760      0.147222
  H       2.449445     -5.568154      0.554690
  H       3.644402     -2.802812      2.839596
  H       5.200831     -3.207623      4.728652
  H       6.125852     -5.489331      5.125047
  H       5.498140     -7.352046      3.597193
  H       3.942871     -6.939738      1.701059
  H       1.770213     -2.378368     -0.328900
  H      -0.224918     -1.033067      0.261244
  H      -7.170437     -5.492103      6.047301
  H      -8.645752     -4.573177      5.647337
  H      -8.251221     -6.047396      4.740672
  H      -6.660655     -3.415049      4.760817
  H      -7.226125     -3.341823      2.319652
  H      -8.401444     -4.652935      2.568837
  H     -10.593376     -4.165734      3.516179
  H     -12.230431     -2.504516      4.343843
  H     -11.342102      1.123036      4.959425
  H     -12.670799      0.185881      4.273792
  H     -14.400568     -0.027861      5.822366
  H     -15.228690     -0.515848      8.113472
  H     -13.610570     -0.958734      9.958288
  H     -11.161911     -0.914679      9.486269
  H     -10.343726     -0.442245      7.191512
  H      -9.149401      0.497028      4.412670
  H      -7.505414     -1.171522      3.602376
  H      -4.457172     -6.748685      6.920823
  H      -2.792908     -7.324907      7.181026
  H      -3.561661     -6.284283      8.391993
  H      -3.714628     -4.420539      6.798930
  H      -1.502347     -3.641928      6.748174
  H      -1.812140     -4.493307      8.273154
  H      -0.822179     -6.904426      8.528625
  H       1.189591     -8.273452      8.101064
  H       3.361464     -7.903828      5.181406
  H       2.991915     -8.879208      6.602486
  H       5.639993     -8.927595      6.117468
  H       7.756893     -8.122618      7.124436
  H       7.772050     -6.050264      8.516899
  H       5.640452     -4.816143      8.903948
  H       3.527244     -5.627773      7.894118
  H       2.406841     -5.538711      5.011884
  H       0.381003     -4.177836      5.426592
  N      -4.046519     -2.657105      4.821966
  H      -4.375536     -1.811420      5.294413
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.428656632632
  N      -3.411437     -3.482137      2.106358
  C      -2.981155     -4.384668      1.045046
  C      -2.646438     -5.751388      1.613907
  N      -3.631477     -6.140774      2.641762
  C      -4.940295     -6.530835      2.075682
  C      -6.024030     -6.291897      3.117492
  N      -5.815806     -4.979071      3.724410
  Mo     -4.008236     -4.191443      3.892900
  N      -2.949536     -5.338781      5.147354
  C      -2.201549     -6.460684      4.591533
  C      -3.077807     -7.161334      3.561913
  H      -1.906025     -7.180291      5.369688
  H      -1.259036     -6.126118      4.120719
  H      -3.920382     -7.643736      4.076421
  H      -2.527347     -7.935745      2.994500
  H      -7.009246     -6.364559      2.624575
  H      -6.001507     -7.093165      3.883277
  H      -5.129488     -5.884184      1.207825
  H      -4.926845     -7.581300      1.729499
  H      -2.075644     -4.011235      0.536645
  H      -3.760459     -4.476454      0.260277
  H      -1.668607     -5.697668      2.110018
  H      -2.584879     -6.512387      0.812167
  C      -3.490264     -1.701342      0.329088
  C      -3.286775     -2.045332      1.807954
  C      -1.955358     -1.450378      2.367163
  C      -0.719080     -2.214277      1.992989
  C      -0.326496     -3.320733      2.765129
  C       0.783579     -4.085750      2.419704
  C       1.561904     -3.763072      1.299089
  C       2.780229     -4.589201      0.949534
  C       3.713188     -4.841243      2.117191
  C       4.081912     -3.799640      2.981397
  C       4.950127     -4.029933      4.049382
  C       5.467011     -5.308541      4.275876
  C       5.104402     -6.353467      3.424640
  C       4.232845     -6.119892      2.357131
  C       1.187414     -2.649476      0.538107
  C       0.062209     -1.891036      0.875647
  C      -7.818203     -5.156308      5.209853
  C      -7.021321     -4.303596      4.218984
  C      -7.903929     -3.793952      3.046630
  C      -8.930588     -2.790623      3.495083
  C     -10.271002     -3.144164      3.710710
  C     -11.196932     -2.211756      4.176254
  C     -10.816477     -0.888087      4.438974
  C     -11.820797      0.112568      4.964489
  C     -12.314716     -0.203819      6.362313
  C     -13.684414     -0.244498      6.649560
  C     -14.139056     -0.520178      7.942358
  C     -13.224758     -0.760754      8.969073
  C     -11.854280     -0.726016      8.693041
  C     -11.405375     -0.452801      7.401142
  C      -9.480593     -0.531329      4.219652
  C      -8.552991     -1.466409      3.757506
  C      -3.490723     -6.447513      7.320892
  C      -2.984390     -5.188924      6.604914
  C      -1.658917     -4.626855      7.202220
  C      -0.412779     -5.446620      6.997249
  C      -0.153212     -6.602184      7.750774
  C       0.982777     -7.377682      7.512503
  C       1.906613     -7.023516      6.520953
  C       3.142881     -7.849594      6.281179
  C       4.413662     -7.335096      6.935999
  C       5.617695     -8.024396      6.722803
  C       6.814885     -7.567571      7.272021
  C       6.830368     -6.406117      8.051848
  C       5.637562     -5.719442      8.279891
  C       4.439134     -6.181616      7.726904
  C       1.668628     -5.852121      5.788552
  C       0.532386     -5.079725      6.027447
  H      -4.436409     -2.117614     -0.046366
  H      -2.674647     -2.069027     -0.309381
  H      -3.532948     -0.608535      0.216706
  H      -4.085135     -1.536707      2.366888
  H      -1.879155     -0.402463      2.035357
  H      -2.058725     -1.454016      3.462588
  H      -0.913553     -3.582474      3.648408
  H       1.067324     -4.934848      3.045847
  H       3.332071     -4.083157      0.139623
  H       2.464979     -5.563418      0.539541
  H       3.669755     -2.800811      2.821601
  H       5.220021     -3.207766      4.715030
  H       6.131350     -5.494136      5.120919
  H       5.493977     -7.358085      3.600240
  H       3.943781     -6.944097      1.699803
  H       1.790622     -2.366200     -0.328547
  H      -0.205124     -1.023932      0.266232
  H      -7.171441     -5.487312      6.035273
  H      -8.650026     -4.574930      5.631840
  H      -8.246445     -6.047568      4.726136
  H      -6.663299     -3.410898      4.751692
  H      -7.226995     -3.330974      2.311680
  H      -8.399783     -4.645535      2.554073
  H     -10.591698     -4.169545      3.509597
  H     -12.233428     -2.515700      4.343448
  H     -11.359906      1.114212      4.960360
  H     -12.687769      0.166783      4.287014
  H     -14.403627     -0.058262      5.847976
  H     -15.211328     -0.549786      8.145561
  H     -13.576520     -0.977931      9.979123
  H     -11.131800     -0.915597      9.489306
  H     -10.333892     -0.439720      7.188200
  H      -9.163390      0.497073      4.411183
  H      -7.515139     -1.163719      3.593387
  H      -4.477844     -6.726467      6.924309
  H      -2.817937     -7.307972      7.200072
  H      -3.591906     -6.258025      8.400024
  H      -3.725045     -4.400465      6.799390
  H      -1.512778     -3.631783      6.754733
  H      -1.829391     -4.476976      8.281781
  H      -0.849811     -6.899230      8.537640
  H       1.158866     -8.274709      8.111964
  H       3.330065     -7.917977      5.196207
  H       2.965090     -8.881570      6.626993
  H       5.614679     -8.927438      6.106251
  H       7.741104     -8.115322      7.087239
  H       7.766548     -6.042648      8.479098
  H       5.636091     -4.813641      8.889436
  H       3.513994     -5.630720      7.902549
  H       2.392100     -5.538521      5.030682
  H       0.371773     -4.169394      5.446245
  N      -4.051924     -2.649167      4.812276
  H      -4.387910     -1.801358      5.276177
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.428721552250
  N      -3.405741     -3.478212      2.065942
  C      -2.968436     -4.390260      1.015185
  C      -2.634588     -5.751029      1.599153
  N      -3.624761     -6.130927      2.625641
  C      -4.929430     -6.526884      2.054370
  C      -6.021006     -6.281576      3.086025
  N      -5.816078     -4.966057      3.688067
  Mo     -4.011536     -4.172917      3.854812
  N      -2.947421     -5.297532      5.126118
  C      -2.204400     -6.432602      4.588530
  C      -3.077751     -7.140395      3.561254
  H      -1.923457     -7.146499      5.377561
  H      -1.253930     -6.112238      4.123794
  H      -3.924634     -7.613524      4.077415
  H      -2.526578     -7.923940      3.007077
  H      -7.002289     -6.355814      2.585365
  H      -6.005938     -7.079261      3.855791
  H      -5.112870     -5.886927      1.180289
  H      -4.913274     -7.579925      1.716134
  H      -2.061258     -4.019961      0.507858
  H      -3.743247     -4.490859      0.227018
  H      -1.658943     -5.691251      2.099035
  H      -2.568096     -6.520020      0.805424
  C      -3.468422     -1.714785      0.271157
  C      -3.279665     -2.043811      1.755266
  C      -1.956090     -1.440642      2.324796
  C      -0.712698     -2.202392      1.971081
  C      -0.325180     -3.302780      2.754405
  C       0.787817     -4.069328      2.422287
  C       1.575970     -3.752667      1.306738
  C       2.795503     -4.582695      0.970898
  C       3.716144     -4.833592      2.148302
  C       4.096216     -3.783579      2.997824
  C       4.951463     -4.010306      4.076670
  C       5.444276     -5.293706      4.329034
  C       5.071633     -6.346218      3.491888
  C       4.212258     -6.116331      2.413588
  C       1.208698     -2.642599      0.537238
  C       0.079518     -1.883746      0.860109
  C      -7.806564     -5.158583      5.186808
  C      -7.022681     -4.298666      4.192260
  C      -7.916404     -3.791686      3.026903
  C      -8.945148     -2.795400      3.485933
  C     -10.280692     -3.158583      3.715318
  C     -11.207964     -2.233510      4.192451
  C     -10.833651     -0.908166      4.455089
  C     -11.838537      0.083435      4.996191
  C     -12.306205     -0.236335      6.402428
  C     -13.670662     -0.290086      6.711667
  C     -14.101887     -0.569454      8.011684
  C     -13.168980     -0.800833      9.023683
  C     -11.803506     -0.753245      8.725615
  C     -11.377993     -0.476240      7.426616
  C      -9.502651     -0.541574      4.221900
  C      -8.573886     -1.469031      3.746773
  C      -3.513598     -6.360259      7.315296
  C      -2.977527     -5.124396      6.581830
  C      -1.641769     -4.579431      7.171031
  C      -0.411199     -5.427578      6.991763
  C      -0.181556     -6.576076      7.765385
  C       0.942600     -7.375534      7.551903
  C       1.882440     -7.055231      6.563711
  C       3.106188     -7.905758      6.348451
  C       4.390834     -7.378402      6.965960
  C       5.595880     -8.050417      6.707716
  C       6.804250     -7.582215      7.221314
  C       6.830354     -6.427208      8.010523
  C       5.637159     -5.757636      8.282635
  C       4.427380     -6.230660      7.764492
  C       1.673054     -5.891970      5.809773
  C       0.550139     -5.094074      6.025791
  H      -4.409298     -2.138402     -0.109525
  H      -2.645013     -2.086376     -0.354891
  H      -3.513318     -0.623332      0.146887
  H      -4.084568     -1.531961      2.301344
  H      -1.879086     -0.394854      1.986333
  H      -2.073101     -1.435728      3.418943
  H      -0.921068     -3.561377      3.632645
  H       1.064946     -4.917526      3.052530
  H       3.357442     -4.079329      0.166210
  H       2.481616     -5.556412      0.558499
  H       3.702385     -2.780801      2.817659
  H       5.229885     -3.181614      4.730644
  H       6.099299     -5.476771      5.182023
  H       5.443070     -7.353776      3.688004
  H       3.915298     -6.946737      1.767638
  H       1.819049     -2.363838     -0.325864
  H      -0.183747     -1.021142      0.242625
  H      -7.152475     -5.482035      6.009538
  H      -8.642574     -4.585610      5.612127
  H      -8.227026     -6.054829      4.705571
  H      -6.666680     -3.404734      4.724145
  H      -7.246743     -3.322824      2.289084
  H      -8.411062     -4.644189      2.534934
  H     -10.596210     -4.185864      3.515657
  H     -12.240540     -2.544821      4.370199
  H     -11.387899      1.089658      4.983317
  H     -12.717372      0.127915      4.333561
  H     -14.404461     -0.111370      5.921649
  H     -15.170438     -0.609321      8.232069
  H     -13.502384     -1.021068     10.039290
  H     -11.066569     -0.935872      9.510185
  H     -10.310249     -0.453521      7.196487
  H      -9.190226      0.488408      4.412819
  H      -7.539730     -1.159173      3.572833
  H      -4.507164     -6.618433      6.920520
  H      -2.863643     -7.239742      7.205987
  H      -3.610886     -6.154141      8.391755
  H      -3.699582     -4.315923      6.762572
  H      -1.473057     -3.598117      6.701658
  H      -1.813782     -4.400698      8.245996
  H      -0.891864     -6.847612      8.549192
  H       1.096710     -8.266480      8.166347
  H       3.283696     -8.020144      5.265584
  H       2.919121     -8.920615      6.737359
  H       5.583979     -8.948798      6.084439
  H       7.730919     -8.116048      7.001310
  H       7.775533     -6.054685      8.409200
  H       5.643881     -4.856619      8.899168
  H       3.501444     -5.692212      7.971939
  H       2.409212     -5.603988      5.054099
  H       0.411561     -4.190519      5.428531
  N      -4.068479     -2.618935      4.754959
  H      -4.429532     -1.768405      5.195348
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.428817816738
  N      -3.397304     -3.463857      2.036866
  C      -2.950162     -4.387322      0.999952
  C      -2.618253     -5.741041      1.602309
  N      -3.614634     -6.109274      2.626901
  C      -4.913903     -6.514758      2.050305
  C      -6.014388     -6.262220      3.070255
  N      -5.814251     -4.942988      3.665908
  Mo     -4.014125     -4.140840      3.828155
  N      -2.937926     -5.233502      5.117584
  C      -2.202157     -6.384366      4.601645
  C      -3.074641     -7.103820      3.581670
  H      -1.933609     -7.089222      5.403332
  H      -1.245141     -6.080543      4.139196
  H      -3.925542     -7.564612      4.102441
  H      -2.523878     -7.899055      3.043861
  H      -6.990943     -6.338847      2.560613
  H      -6.007729     -7.055217      3.844834
  H      -5.091882     -5.884655      1.167977
  H      -4.892911     -7.571284      1.723206
  H      -2.039900     -4.020868      0.495492
  H      -3.718379     -4.498510      0.206745
  H      -1.645781     -5.674097      2.107335
  H      -2.546109     -6.519700      0.818618
  C      -3.437109     -1.714751      0.227396
  C      -3.261908     -2.032657      1.715393
  C      -1.940684     -1.431046      2.291947
  C      -0.695991     -2.194117      1.945389
  C      -0.308496     -3.291813      2.732949
  C       0.806018     -4.058100      2.404168
  C       1.595181     -3.743976      1.288537
  C       2.815757     -4.573762      0.955652
  C       3.722720     -4.839999      2.139216
  C       4.119641     -3.792713      2.984738
  C       4.961592     -4.030602      4.071253
  C       5.423839     -5.323105      4.335656
  C       5.034593     -6.372573      3.502406
  C       4.188339     -6.131320      2.416237
  C       1.228055     -2.636424      0.515495
  C       0.097667     -1.878150      0.834651
  C      -7.796304     -5.150130      5.174288
  C      -7.023270     -4.284070      4.176846
  C      -7.925968     -3.781653      3.016162
  C      -8.960933     -2.795608      3.483135
  C     -10.292484     -3.171176      3.715878
  C     -11.225135     -2.256960      4.203027
  C     -10.860399     -0.930553      4.473337
  C     -11.870638      0.048134      5.027609
  C     -12.329589     -0.288301      6.432883
  C     -13.692254     -0.356016      6.747241
  C     -14.115810     -0.651777      8.046139
  C     -13.176864     -0.885859      9.051890
  C     -11.813089     -0.824439      8.748640
  C     -11.395243     -0.531057      7.450793
  C      -9.533564     -0.551374      4.236423
  C      -8.599461     -1.467859      3.750469
  C      -3.515792     -6.235356      7.330890
  C      -2.955397     -5.027570      6.569757
  C      -1.606329     -4.496551      7.140476
  C      -0.393967     -5.375550      6.988650
  C      -0.196264     -6.512059      7.787888
  C       0.909571     -7.342221      7.598187
  C       1.862968     -7.065313      6.609805
  C       3.064546     -7.952543      6.417190
  C       4.368567     -7.431108      7.000003
  C       5.561517     -8.114990      6.718644
  C       6.784738     -7.656728      7.205605
  C       6.838162     -6.500084      7.990667
  C       5.657303     -5.817779      8.284725
  C       4.432711     -6.280807      7.793403
  C       1.686115     -5.913329      5.830177
  C       0.581124     -5.084871      6.022332
  H      -4.376013     -2.139198     -0.157128
  H      -2.609625     -2.093831     -0.388625
  H      -3.477816     -0.624305      0.093544
  H      -4.068581     -1.513303      2.251683
  H      -1.860454     -0.385812      1.952365
  H      -2.064894     -1.423882      3.385303
  H      -0.904123     -3.547536      3.612278
  H       1.084177     -4.904938      3.036074
  H       3.387697     -4.062609      0.163057
  H       2.503155     -5.541362      0.527986
  H       3.749366     -2.782750      2.794739
  H       5.253377     -3.203879      4.721861
  H       6.069202     -5.515095      5.193993
  H       5.382996     -7.386436      3.708083
  H       3.878469     -6.959303      1.773296
  H       1.839753     -2.358861     -0.347025
  H      -0.165335     -1.017316      0.214630
  H      -7.137333     -5.464627      5.996625
  H      -8.637488     -4.584965      5.599784
  H      -8.207719     -6.051980      4.695888
  H      -6.670916     -3.388226      4.707747
  H      -7.262801     -3.305031      2.277474
  H      -8.415803     -4.636251      2.523172
  H     -10.600050     -4.199947      3.511559
  H     -12.254199     -2.577910      4.383895
  H     -11.428284      1.058036      5.021826
  H     -12.752922      0.090949      4.369480
  H     -14.430774     -0.175526      5.962061
  H     -15.183058     -0.702501      8.270492
  H     -13.504209     -1.118969     10.066578
  H     -11.071461     -1.009177      9.528262
  H     -10.328695     -0.497791      7.216460
  H      -9.228474      0.479604      4.433598
  H      -7.568498     -1.148676      3.574681
  H      -4.517986     -6.475053      6.946421
  H      -2.889566     -7.133231      7.232946
  H      -3.600867     -6.007617      8.404055
  H      -3.657528     -4.198568      6.734593
  H      -1.416080     -3.533889      6.641830
  H      -1.773791     -4.280998      8.209401
  H      -0.917973     -6.749726      8.572160
  H       1.039357     -8.224220      8.230864
  H       3.228364     -8.115501      5.338386
  H       2.857010     -8.945740      6.848895
  H       5.527763     -9.015623      6.099519
  H       7.701500     -8.200012      6.967972
  H       7.795001     -6.135318      8.368073
  H       5.685395     -4.914601      8.897426
  H       3.516436     -5.731957      8.016085
  H       2.431840     -5.659906      5.071685
  H       0.465919     -4.190858      5.405689
  N      -4.090298     -2.573474      4.705468
  H      -4.479176     -1.722975      5.122558
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.428930524504
  N      -3.374868     -3.427797      1.996107
  C      -2.920173     -4.366264      0.976035
  C      -2.596039     -5.712880      1.599456
  N      -3.601765     -6.064314      2.620423
  C      -4.894904     -6.478867      2.036807
  C      -6.006030     -6.215363      3.041987
  N      -5.809156     -4.891997      3.629893
  Mo     -4.012377     -4.083334      3.788125
  N      -2.926703     -5.139120      5.098978
  C      -2.200691     -6.308836      4.609345
  C      -3.073034     -7.041456      3.598485
  H      -1.946440     -7.003473      5.424929
  H      -1.236275     -6.025465      4.149544
  H      -3.929551     -7.485374      4.124636
  H      -2.524015     -7.851481      3.081286
  H      -6.976371     -6.292761      2.520369
  H      -6.012252     -7.002369      3.822354
  H      -5.064816     -5.860292      1.144791
  H      -4.869816     -7.539418      1.723143
  H      -2.004335     -4.008302      0.475552
  H      -3.680543     -4.486739      0.176601
  H      -1.627624     -5.641236      2.111493
  H      -2.519339     -6.502753      0.827613
  C      -3.366358     -1.691919      0.173448
  C      -3.214831     -2.001384      1.665644
  C      -1.891371     -1.416026      2.252698
  C      -0.653916     -2.194283      1.913484
  C      -0.277860     -3.293271      2.705194
  C       0.832644     -4.068535      2.382167
  C       1.625411     -3.765824      1.265852
  C       2.837841     -4.608604      0.933724
  C       3.728644     -4.903357      2.121832
  C       4.167642     -3.864602      2.957199
  C       4.998019     -4.125618      4.047034
  C       5.404955     -5.433809      4.325883
  C       4.971872     -6.474986      3.504056
  C       4.138452     -6.210046      2.413387
  C       1.268096     -2.658736      0.487520
  C       0.144327     -1.889492      0.802802
  C      -7.778173     -5.118571      5.154429
  C      -7.019287     -4.244012      4.153787
  C      -7.934587     -3.743569      3.001850
  C      -8.981855     -2.778264      3.484546
  C     -10.308436     -3.175095      3.710184
  C     -11.252108     -2.282807      4.216270
  C     -10.903806     -0.957831      4.513474
  C     -11.925179     -0.004846      5.091424
  C     -12.380027     -0.382380      6.487678
  C     -13.741865     -0.475468      6.799217
  C     -14.162305     -0.811187      8.089358
  C     -13.220922     -1.060393      9.089162
  C     -11.857936     -0.973663      8.788635
  C     -11.443216     -0.640448      7.499479
  C      -9.582261     -0.556977      4.282628
  C      -8.637215     -1.451397      3.777189
  C      -3.506607     -6.069514      7.340784
  C      -2.929862     -4.892248      6.545463
  C      -1.568690     -4.368847      7.093466
  C      -0.378033     -5.283528      6.987197
  C      -0.215328     -6.388006      7.836225
  C       0.866665     -7.257002      7.687211
  C       1.830246     -7.051528      6.691855
  C       3.000274     -7.987632      6.535924
  C       4.333361     -7.468961      7.053595
  C       5.504309     -8.180271      6.749658
  C       6.750611     -7.734401      7.187551
  C       6.849623     -6.562463      7.944529
  C       5.690954     -5.851685      8.259789
  C       4.443318     -6.302665      7.818342
  C       1.689860     -5.929378      5.861715
  C       0.608581     -5.062506      6.013253
  H      -4.306158     -2.105633     -0.220180
  H      -2.536252     -2.087032     -0.428673
  H      -3.389555     -0.602068      0.031085
  H      -4.019701     -1.466141      2.189132
  H      -1.796187     -0.372327      1.911921
  H      -2.024355     -1.404833      3.344913
  H      -0.876610     -3.539611      3.585050
  H       1.105874     -4.914359      3.017934
  H       3.424655     -4.094939      0.153916
  H       2.515590     -5.565428      0.489213
  H       3.841419     -2.841947      2.754289
  H       5.324835     -3.304914      4.688524
  H       6.041964     -5.643382      5.186119
  H       5.277638     -7.500223      3.721385
  H       3.796771     -7.030953      1.777598
  H       1.883364     -2.389327     -0.375040
  H      -0.109763     -1.027932      0.180103
  H      -7.112045     -5.426391      5.973475
  H      -8.622494     -4.561626      5.584260
  H      -8.182789     -6.024394      4.678038
  H      -6.669778     -3.347016      4.684403
  H      -7.280711     -3.249920      2.266038
  H      -8.414522     -4.599360      2.501416
  H     -10.602824     -4.203754      3.486798
  H     -12.276571     -2.620528      4.392489
  H     -11.494697      1.009880      5.110910
  H     -12.808360      0.042768      4.434818
  H     -14.482183     -0.283561      6.018479
  H     -15.228914     -0.881448      8.311372
  H     -13.545673     -1.324758     10.096979
  H     -11.114362     -1.169960      9.563546
  H     -10.377030     -0.587759      7.267019
  H      -9.289722      0.473347      4.500982
  H      -7.610483     -1.115948      3.607448
  H      -4.516325     -6.298242      6.969765
  H      -2.898898     -6.981412      7.257005
  H      -3.577508     -5.816382      8.409316
  H      -3.615133     -4.045393      6.689182
  H      -1.353322     -3.434200      6.553946
  H      -1.733490     -4.102036      8.151152
  H      -0.945569     -6.569288      8.627574
  H       0.970124     -8.114221      8.357672
  H       3.132931     -8.231933      5.468310
  H       2.772269     -8.940714      7.040909
  H       5.434501     -9.093143      6.152034
  H       7.649568     -8.299316      6.933002
  H       7.824507     -6.207219      8.282696
  H       5.754767     -4.935602      8.850196
  H       3.544367     -5.731897      8.056448
  H       2.442176     -5.732073      5.093298
  H       0.518395     -4.192928      5.358364
  N      -4.109714     -2.499643      4.636437
  H      -4.532355     -1.648889      5.020353
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.428994446637
  N      -3.372504     -3.429061      1.981646
  C      -2.922638     -4.371828      0.963619
  C      -2.600712     -5.717752      1.589623
  N      -3.605974     -6.064346      2.612711
  C      -4.900615     -6.479285      2.032576
  C      -6.010120     -6.211646      3.038910
  N      -5.809920     -4.887669      3.624595
  Mo     -4.011744     -4.080233      3.775552
  N      -2.922761     -5.130519      5.086179
  C      -2.200271     -6.303244      4.598679
  C      -3.076907     -7.038599      3.593634
  H      -1.943426     -6.995436      5.415541
  H      -1.237247     -6.023112      4.134238
  H      -3.932751     -7.478211      4.124361
  H      -2.530834     -7.852053      3.078731
  H      -6.981120     -6.287637      2.518068
  H      -6.017686     -6.997058      3.820825
  H      -5.071645     -5.862966      1.139202
  H      -4.876787     -7.540643      1.721707
  H      -2.006735     -4.018167      0.460239
  H      -3.684916     -4.492791      0.166037
  H      -1.631454     -5.647387      2.100149
  H      -2.527242     -6.509579      0.819463
  C      -3.357800     -1.698156      0.153557
  C      -3.210848     -2.003743      1.647175
  C      -1.889381     -1.415358      2.235608
  C      -0.649891     -2.190327      1.896996
  C      -0.273154     -3.289515      2.687380
  C       0.841414     -4.060292      2.367555
  C       1.637536     -3.752589      1.255214
  C       2.854095     -4.590733      0.924746
  C       3.733500     -4.899638      2.118139
  C       4.170657     -3.871249      2.966925
  C       4.988230     -4.147430      4.062920
  C       5.383003     -5.460737      4.335044
  C       4.950670     -6.492021      3.500426
  C       4.131250     -6.211742      2.402914
  C       1.278729     -2.645536      0.477018
  C       0.151001     -1.880925      0.789305
  C      -7.770339     -5.113181      5.162306
  C      -7.016960     -4.240183      4.156023
  C      -7.938429     -3.740309      3.009012
  C      -8.984255     -2.775706      3.496733
  C     -10.311982     -3.170591      3.718832
  C     -11.254255     -2.278422      4.228097
  C     -10.903374     -0.955367      4.531160
  C     -11.923645     -0.002142      5.110936
  C     -12.387030     -0.388379      6.501970
  C     -13.750767     -0.479257      6.805806
  C     -14.178981     -0.823565      8.091121
  C     -13.243576     -1.083558      9.093811
  C     -11.878781     -0.998764      8.801034
  C     -11.456306     -0.657031      7.516603
  C      -9.580690     -0.556552      4.303782
  C      -8.637040     -1.450934      3.795913
  C      -3.492205     -6.052138      7.333771
  C      -2.919647     -4.877452      6.531786
  C      -1.555501     -4.354358      7.073496
  C      -0.369583     -5.276848      6.975548
  C      -0.210446     -6.369407      7.840117
  C       0.868136     -7.244946      7.702409
  C       1.831515     -7.057143      6.703866
  C       2.999249     -7.998831      6.562065
  C       4.332413     -7.474743      7.071493
  C       5.503920     -8.186955      6.771952
  C       6.749742     -7.738183      7.208574
  C       6.847327     -6.561916      7.959089
  C       5.687907     -5.850100      8.269695
  C       4.440917     -6.304250      7.829923
  C       1.695393     -5.945880      5.858161
  C       0.617241     -5.073578      5.997787
  H      -4.297009     -2.110870     -0.242476
  H      -2.526389     -2.095817     -0.444972
  H      -3.378833     -0.608540      0.008703
  H      -4.017595     -1.466906      2.166205
  H      -1.796469     -0.371461      1.894696
  H      -2.023246     -1.404234      3.327626
  H      -0.875719     -3.539563      3.563551
  H       1.115970     -4.904826      3.004239
  H       3.447191     -4.067607      0.156173
  H       2.536561     -5.542653      0.466622
  H       3.853271     -2.844726      2.769432
  H       5.314520     -3.334589      4.714619
  H       6.009172     -5.681597      5.200336
  H       5.246478     -7.521375      3.712036
  H       3.790505     -7.024781      1.756575
  H       1.896392     -2.372379     -0.382678
  H      -0.103307     -1.018420      0.168023
  H      -7.098911     -5.423595      5.976029
  H      -8.609258     -4.553530      5.598986
  H      -8.182089     -6.017303      4.688836
  H      -6.664221     -3.342518      4.683422
  H      -7.288125     -3.246274      2.270247
  H      -8.419929     -4.596453      2.510571
  H     -10.608772     -4.197377      3.490047
  H     -12.279727     -2.614507      4.401467
  H     -11.488784      1.010482      5.140027
  H     -12.803298      0.054019      4.450209
  H     -14.486358     -0.278686      6.022760
  H     -15.246967     -0.891894      8.307093
  H     -13.574384     -1.354559     10.097900
  H     -11.139823     -1.203246      9.578255
  H     -10.388744     -0.605822      7.290128
  H      -9.286250      0.472336      4.526399
  H      -7.609584     -1.116799      3.627965
  H      -4.504390     -6.282248      6.970504
  H      -2.884198     -6.963612      7.247749
  H      -3.555383     -5.796873      8.402268
  H      -3.604849     -4.030375      6.674698
  H      -1.335497     -3.424854      6.527021
  H      -1.718916     -4.078672      8.129132
  H      -0.939189     -6.535542      8.636269
  H       0.969433     -8.091571      8.386611
  H       3.128667     -8.262975      5.498943
  H       2.769669     -8.942319      7.084483
  H       5.435216     -9.102077      6.177660
  H       7.649386     -8.303490      6.957394
  H       7.821736     -6.204113      8.295957
  H       5.750964     -4.930583      8.854878
  H       3.541195     -5.733444      8.065327
  H       2.449184     -5.759983      5.088207
  H       0.531117     -4.211795      5.332358
  N      -4.108336     -2.492649      4.617528
  H      -4.536825     -1.640806      4.993044
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.429035525404
  N      -3.368059     -3.432274      1.990997
  C      -2.925004     -4.371231      0.967075
  C      -2.605102     -5.721062      1.584626
  N      -3.610385     -6.071778      2.606503
  C      -4.907229     -6.481062      2.027169
  C      -6.014140     -6.216291      3.037820
  N      -5.811074     -4.895334      3.629412
  Mo     -4.010166     -4.092539      3.782561
  N      -2.928592     -5.156016      5.085065
  C      -2.203208     -6.322316      4.588335
  C      -3.080434     -7.053000      3.580603
  H      -1.939300     -7.018348      5.399405
  H      -1.243564     -6.035043      4.121507
  H      -3.935276     -7.496209      4.109818
  H      -2.534640     -7.862826      3.059798
  H      -6.986503     -6.288596      2.518836
  H      -6.020854     -7.004751      3.816743
  H      -5.079461     -5.859301      1.137781
  H      -4.885576     -7.540611      1.710400
  H      -2.009327     -4.018300      0.462572
  H      -3.690293     -4.486217      0.171431
  H      -1.635307     -5.655662      2.094959
  H      -2.534199     -6.508277      0.809515
  C      -3.356157     -1.694252      0.169061
  C      -3.207109     -2.006041      1.661504
  C      -1.883879     -1.420311      2.247257
  C      -0.647352     -2.196802      1.902099
  C      -0.271486     -3.298446      2.688780
  C       0.843379     -4.068396      2.368425
  C       1.639070     -3.758986      1.256441
  C       2.856920     -4.595258      0.924119
  C       3.738416     -4.903036      2.117018
  C       4.174773     -3.875891      2.967243
  C       4.993443     -4.153243      4.062379
  C       5.389793     -5.466382      4.332428
  C       4.956875     -6.497102      3.497297
  C       4.137065     -6.215565      2.400144
  C       1.278704     -2.651676      0.478859
  C       0.152234     -1.886228      0.793652
  C      -7.765550     -5.120696      5.176468
  C      -7.015214     -4.248437      4.167231
  C      -7.940096     -3.746721      3.024282
  C      -8.981485     -2.777907      3.513638
  C     -10.312507     -3.164226      3.730592
  C     -11.251077     -2.265531      4.235750
  C     -10.893111     -0.944068      4.538149
  C     -11.910718      0.017943      5.108572
  C     -12.388905     -0.363671      6.495820
  C     -13.755810     -0.446664      6.787477
  C     -14.197421     -0.786401      8.069472
  C     -13.272465     -1.049385      9.081076
  C     -11.904651     -0.972028      8.800606
  C     -11.468782     -0.634965      7.519354
  C      -9.566848     -0.554265      4.316750
  C      -8.626813     -1.455441      3.814536
  C      -3.486379     -6.103271      7.326002
  C      -2.928994     -4.915201      6.532953
  C      -1.568606     -4.386779      7.080109
  C      -0.377234     -5.301787      6.969372
  C      -0.201705     -6.392345      7.833293
  C       0.884011     -7.258539      7.687631
  C       1.838730     -7.061090      6.683250
  C       3.018836     -7.987388      6.539240
  C       4.341128     -7.449136      7.057812
  C       5.524262     -8.144422      6.763888
  C       6.760565     -7.681815      7.213109
  C       6.836372     -6.507739      7.969934
  C       5.665146     -5.813121      8.275132
  C       4.427748     -6.281549      7.823325
  C       1.686708     -5.951063      5.838662
  C       0.600569     -5.090253      5.984455
  H      -4.297381     -2.101115     -0.228213
  H      -2.526976     -2.091946     -0.432478
  H      -3.373597     -0.603822      0.029488
  H      -4.013172     -1.470331      2.182942
  H      -1.790958     -0.375905      1.908004
  H      -2.013188     -1.411524      3.339803
  H      -0.875848     -3.549720      3.563434
  H       1.118919     -4.911482      3.006128
  H       3.447058     -4.070411      0.154527
  H       2.540654     -5.548073      0.467190
  H       3.856101     -2.849423      2.771467
  H       5.319909     -3.341216      4.715033
  H       6.015906     -5.687355      5.197617
  H       5.252511     -7.526913      3.707064
  H       3.796277     -7.027810      1.752807
  H       1.895571     -2.378047     -0.381299
  H      -0.101976     -1.022243      0.174364
  H      -7.089144     -5.440440      5.982446
  H      -8.595772     -4.556346      5.623561
  H      -8.189781     -6.019047      4.702839
  H      -6.659052     -3.351398      4.693545
  H      -7.291027     -3.255759      2.282343
  H      -8.425227     -4.602545      2.528677
  H     -10.615678     -4.188758      3.500058
  H     -12.279644     -2.594495      4.404305
  H     -11.467716      1.026967      5.140505
  H     -12.784073      0.080910      4.440110
  H     -14.483147     -0.243194      5.997476
  H     -15.267686     -0.848452      8.275923
  H     -13.613762     -1.316679     10.082661
  H     -11.173769     -1.178490      9.584928
  H     -10.398940     -0.589144      7.302656
  H      -9.267030      0.473311      4.538385
  H      -7.596821     -1.127664      3.649309
  H      -4.495822     -6.346316      6.963612
  H      -2.863907     -7.004124      7.233274
  H      -3.551107     -5.856584      8.396357
  H      -3.624728     -4.078163      6.683931
  H      -1.355120     -3.448409      6.546148
  H      -1.733427     -4.126513      8.139423
  H      -0.920964     -6.564716      8.636792
  H       0.997856     -8.102285      8.373512
  H       3.152351     -8.247199      5.475715
  H       2.800335     -8.935656      7.058637
  H       5.472746     -9.055762      6.162054
  H       7.669840     -8.233233      6.965859
  H       7.803148     -6.138635      8.316517
  H       5.711673     -4.895751      8.865284
  H       3.518640     -5.724830      8.056256
  H       2.435646     -5.753964      5.066599
  H       0.503554     -4.228671      5.320568
  N      -4.101478     -2.507881      4.630710
  H      -4.529263     -1.654062      5.002739
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.429092489972
  N      -3.355898     -3.425646      1.948631
  C      -2.911636     -4.372879      0.932813
  C      -2.597178     -5.719064      1.561047
  N      -3.608829     -6.060400      2.579967
  C      -4.903250     -6.470362      1.995924
  C      -6.015347     -6.199424      2.999077
  N      -5.812376     -4.877694      3.588893
  Mo     -4.011473     -4.074618      3.740562
  N      -2.931766     -5.123663      5.054234
  C      -2.211620     -6.299672      4.571639
  C      -3.087648     -7.034591      3.565785
  H      -1.957197     -6.990751      5.390020
  H      -1.247122     -6.023469      4.108304
  H      -3.947234     -7.468443      4.095100
  H      -2.543021     -7.852135      3.055880
  H      -6.984907     -6.270608      2.474538
  H      -6.028822     -6.985657      3.780217
  H      -5.069457     -5.852406      1.102726
  H      -4.881784     -7.531398      1.684252
  H      -1.993371     -4.025531      0.429277
  H      -3.674156     -4.492059      0.135027
  H      -1.629771     -5.651965      2.075698
  H      -2.524260     -6.511759      0.791735
  C      -3.323946     -1.699527      0.115646
  C      -3.187274     -2.002275      1.611208
  C      -1.867104     -1.416668      2.204038
  C      -0.628676     -2.195184      1.870524
  C      -0.258357     -3.293447      2.664464
  C       0.857889     -4.065623      2.354537
  C       1.661250     -3.761077      1.246830
  C       2.880753     -4.599477      0.925229
  C       3.746583     -4.914101      2.127535
  C       4.192154     -3.887754      2.974052
  C       4.994489     -4.170207      4.079727
  C       5.365092     -5.487857      4.364428
  C       4.923186     -6.517636      3.532966
  C       4.119298     -6.230945      2.425205
  C       1.307052     -2.656339      0.462611
  C       0.178998     -1.888999      0.766661
  C      -7.748663     -5.118320      5.156416
  C      -7.013939     -4.238835      4.142328
  C      -7.953773     -3.736681      3.012092
  C      -8.994344     -2.775467      3.517856
  C     -10.322013     -3.167994      3.743727
  C     -11.258854     -2.276496      4.264580
  C     -10.902352     -0.956463      4.574931
  C     -11.918008     -0.002983      5.163085
  C     -12.382022     -0.399092      6.551142
  C     -13.745866     -0.494789      6.853062
  C     -14.174539     -0.849049      8.135526
  C     -13.239485     -1.113983      9.137298
  C     -11.874602     -1.023885      8.846558
  C     -11.451641     -0.672338      7.564841
  C      -9.579457     -0.560379      4.344678
  C      -8.641229     -1.454294      3.826353
  C      -3.497621     -6.036560      7.307606
  C      -2.928769     -4.864215      6.499541
  C      -1.563761     -4.341654      7.041052
  C      -0.383023     -5.273116      6.956210
  C      -0.223507     -6.344388      7.846819
  C       0.853476     -7.225475      7.726968
  C       1.814466     -7.063136      6.722288
  C       2.985014     -8.005788      6.607360
  C       4.314074     -7.463391      7.102919
  C       5.494043     -8.159045      6.797619
  C       6.735369     -7.692974      7.229149
  C       6.819319     -6.514947      7.979012
  C       5.651407     -5.819547      8.294945
  C       4.408996     -6.291335      7.860802
  C       1.678547     -5.972185      5.850608
  C       0.601745     -5.095975      5.971449
  H      -4.263796     -2.105147     -0.286204
  H      -2.491899     -2.104463     -0.476992
  H      -3.335960     -0.609935     -0.031036
  H      -3.995669     -1.460707      2.122825
  H      -1.770539     -0.373509      1.861948
  H      -2.004332     -1.403634      3.295629
  H      -0.869723     -3.540667      3.535436
  H       1.128578     -4.906781      2.996820
  H       3.481169     -4.072192      0.165341
  H       2.567406     -5.549335      0.460211
  H       3.893027     -2.857621      2.766813
  H       5.328402     -3.358747      4.729322
  H       5.978852     -5.712530      5.237488
  H       5.198882     -7.550635      3.753712
  H       3.771135     -7.042412      1.780825
  H       1.929773     -2.386734     -0.394603
  H      -0.070714     -1.027468      0.142158
  H      -7.061037     -5.439719      5.952225
  H      -8.574817     -4.558517      5.616672
  H      -8.176423     -6.015759      4.684154
  H      -6.656089     -3.342300      4.668335
  H      -7.315128     -3.239126      2.265526
  H      -8.439838     -4.592618      2.517674
  H     -10.623840     -4.191753      3.508031
  H     -12.284767     -2.610079      4.440098
  H     -11.478360      1.007337      5.199773
  H     -12.797690      0.062543      4.503272
  H     -14.481066     -0.289912      6.070740
  H     -15.242610     -0.920928      8.350024
  H     -13.570650     -1.392731     10.139169
  H     -11.135858     -1.231745      9.623113
  H     -10.383956     -0.616684      7.339999
  H      -9.280830      0.466256      4.572246
  H      -7.613640     -1.122015      3.655014
  H      -4.509253     -6.275242      6.948399
  H      -2.883110     -6.944003      7.226453
  H      -3.560064     -5.775768      8.374734
  H      -3.616435     -4.018714      6.638634
  H      -1.336132     -3.416905      6.489500
  H      -1.730280     -4.057738      8.093979
  H      -0.947668     -6.490208      8.651110
  H       0.954562     -8.054086      8.432984
  H       3.111737     -8.306629      5.553969
  H       2.757701     -8.931979      7.162098
  H       5.435836     -9.073094      6.200524
  H       7.642157     -8.244387      6.972958
  H       7.789968     -6.142995      8.311450
  H       5.704581     -4.898738      8.879140
  H       3.502361     -5.733628      8.100686
  H       2.432227     -5.800600      5.077084
  H       0.516820     -4.249051      5.287282
  N      -4.110733     -2.480218      4.570916
  H      -4.556297     -1.623597      4.915676
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.429136778206
  N      -3.346544     -3.432101      1.928608
  C      -2.905922     -4.381259      0.912941
  C      -2.598388     -5.728406      1.542230
  N      -3.615073     -6.065315      2.557764
  C      -4.909566     -6.467426      1.968526
  C      -6.023704     -6.193156      2.968106
  N      -5.817484     -4.873555      3.561087
  Mo     -4.013133     -4.078655      3.718564
  N      -2.947578     -5.134401      5.037053
  C      -2.229258     -6.312816      4.557310
  C      -3.102760     -7.042598      3.545281
  H      -1.983097     -7.006346      5.376179
  H      -1.260717     -6.040609      4.100106
  H      -3.967112     -7.473512      4.069276
  H      -2.558732     -7.861833      3.037500
  H      -6.992012     -6.259990      2.440681
  H      -6.042148     -6.980504      3.748114
  H      -5.069023     -5.846665      1.076097
  H      -4.892745     -7.527960      1.654872
  H      -1.986015     -4.037845      0.409822
  H      -3.668560     -4.497555      0.114782
  H      -1.632474     -5.664849      2.060140
  H      -2.526152     -6.521596      0.773376
  C      -3.309198     -1.708072      0.093676
  C      -3.174842     -2.009580      1.589729
  C      -1.855475     -1.424896      2.185280
  C      -0.615508     -2.202379      1.854584
  C      -0.248175     -3.302867      2.647121
  C       0.869450     -4.073954      2.339630
  C       1.678283     -3.764845      1.237114
  C       2.901115     -4.599847      0.919689
  C       3.760684     -4.915650      2.125753
  C       4.202179     -3.888822      2.974094
  C       4.998158     -4.170687      4.084195
  C       5.367522     -5.488261      4.371152
  C       4.931241     -6.518222      3.537002
  C       4.132281     -6.232172      2.425419
  C       1.327608     -2.657512      0.455181
  C       0.197436     -1.892051      0.755854
  C      -7.742055     -5.121452      5.140702
  C      -7.015673     -4.237258      4.124985
  C      -7.964289     -3.731334      3.003974
  C      -9.000871     -2.771875      3.520747
  C     -10.326853     -3.164733      3.755462
  C     -11.259492     -2.274446      4.285644
  C     -10.900184     -0.955645      4.597815
  C     -11.911361     -0.003945      5.196604
  C     -12.361665     -0.402773      6.588361
  C     -13.722307     -0.511604      6.900034
  C     -14.138304     -0.869677      8.185621
  C     -13.193565     -1.125322      9.180672
  C     -11.831724     -1.022187      8.880131
  C     -11.421410     -0.666829      7.595366
  C      -9.578764     -0.559299      4.359484
  C      -8.644872     -1.451868      3.831004
  C      -3.516241     -6.048500      7.289962
  C      -2.951191     -4.873900      6.482545
  C      -1.592322     -4.342805      7.031184
  C      -0.405518     -5.266547      6.952568
  C      -0.241895     -6.335651      7.845373
  C       0.840465     -7.210421      7.729482
  C       1.802393     -7.045187      6.725794
  C       2.975653     -7.985074      6.613963
  C       4.299736     -7.446159      7.126477
  C       5.481159     -8.150755      6.849506
  C       6.717629     -7.683729      7.294138
  C       6.794934     -6.496134      8.029168
  C       5.625340     -5.791265      8.316873
  C       4.387999     -6.263690      7.869552
  C       1.662434     -5.956419      5.852679
  C       0.580943     -5.085045      5.970689
  H      -4.249379     -2.112619     -0.308557
  H      -2.477397     -2.115425     -0.497675
  H      -3.319135     -0.618637     -0.054300
  H      -3.983331     -1.466434      2.099405
  H      -1.758054     -0.381270      1.844871
  H      -1.995143     -1.412738      3.276675
  H      -0.864196     -3.552825      3.513926
  H       1.137034     -4.918335      2.979129
  H       3.504811     -4.067970      0.165595
  H       2.592876     -5.548725      0.449265
  H       3.904057     -2.858793      2.764849
  H       5.328171     -3.359110      4.735627
  H       5.976980     -5.712465      5.247422
  H       5.206363     -7.551107      3.758852
  H       3.787772     -7.043871      1.779389
  H       1.954367     -2.384886     -0.398105
  H      -0.050120     -1.029043      0.132545
  H      -7.047043     -5.448322      5.927812
  H      -8.562995     -4.563233      5.612292
  H      -8.175899     -6.015653      4.667747
  H      -6.654362     -3.343016      4.652474
  H      -7.331672     -3.231326      2.253970
  H      -8.453681     -4.585963      2.510693
  H     -10.630580     -4.187812      3.519249
  H     -12.284239     -2.608027      4.467936
  H     -11.472654      1.006856      5.230308
  H     -12.797221      0.061157      4.545160
  H     -14.465061     -0.314024      6.123001
  H     -15.204052     -0.951776      8.407841
  H     -13.514812     -1.407066     10.184926
  H     -11.085456     -1.222754      9.651381
  H     -10.355946     -0.601129      7.362843
  H      -9.277859      0.466305      4.588656
  H      -7.618139     -1.119751      3.654162
  H      -4.522137     -6.299929      6.923415
  H      -2.891458     -6.949895      7.219949
  H      -3.591393     -5.782470      8.354971
  H      -3.644621     -4.032548      6.617872
  H      -1.367849     -3.416701      6.480661
  H      -1.766131     -4.059901      8.083120
  H      -0.967420     -6.486416      8.647509
  H       0.943201     -8.038587      8.435717
  H       3.112618     -8.277897      5.559561
  H       2.743360     -8.915614      7.159242
  H       5.428082     -9.073397      6.265313
  H       7.625822     -8.242773      7.060481
  H       7.761732     -6.123970      8.372419
  H       5.673534     -4.862817      8.889261
  H       3.480284     -5.698588      8.086766
  H       2.415229     -5.781794      5.079069
  H       0.492353     -4.239645      5.284947
  N      -4.108927     -2.481362      4.543861
  H      -4.554760     -1.619545      4.875217
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.429230983058
  N      -3.325987     -3.431529      1.895964
  C      -2.881267     -4.385473      0.886523
  C      -2.581053     -5.730782      1.523446
  N      -3.607429     -6.061872      2.530895
  C      -4.898163     -6.459110      1.930557
  C      -6.020536     -6.183188      2.919905
  N      -5.816292     -4.866317      3.518747
  Mo     -4.011954     -4.071892      3.683340
  N      -2.960060     -5.122645      5.012462
  C      -2.241735     -6.306712      4.545124
  C      -3.107716     -7.037151      3.526817
  H      -2.007011     -6.997177      5.370042
  H      -1.267461     -6.040215      4.097002
  H      -3.978779     -7.463646      4.043317
  H      -2.561158     -7.860075      3.027786
  H      -6.984347     -6.246267      2.383678
  H      -6.048144     -6.972514      3.697819
  H      -5.046800     -5.836396      1.037751
  H      -4.882994     -7.519300      1.615487
  H      -1.957345     -4.045881      0.388219
  H      -3.638601     -4.503713      0.083512
  H      -1.619735     -5.666344      2.049782
  H      -2.503274     -6.527069      0.758338
  C      -3.276197     -1.714401      0.054533
  C      -3.149605     -2.010874      1.552233
  C      -1.832588     -1.426898      2.153197
  C      -0.591610     -2.205784      1.829633
  C      -0.227697     -3.303934      2.627409
  C       0.889670     -4.077660      2.325759
  C       1.701992     -3.772991      1.224527
  C       2.926506     -4.608496      0.915003
  C       3.776833     -4.921174      2.127628
  C       4.225056     -3.888075      2.965165
  C       5.010657     -4.164021      4.083639
  C       5.363389     -5.481919      4.389946
  C       4.921222     -6.517700      3.566343
  C       4.131994     -6.237482      2.446244
  C       1.355064     -2.667929      0.437921
  C       0.224699     -1.900368      0.732166
  C      -7.714603     -5.137965      5.125360
  C      -7.012124     -4.242963      4.102512
  C      -7.983006     -3.741504      2.998852
  C      -9.012437     -2.784140      3.533312
  C     -10.333667     -3.178853      3.790080
  C     -11.259385     -2.288997      4.332747
  C     -10.897570     -0.969081      4.636753
  C     -11.901978     -0.017014      5.246460
  C     -12.337897     -0.415780      6.642520
  C     -13.694813     -0.539789      6.964391
  C     -14.097096     -0.899060      8.254024
  C     -13.142132     -1.140695      9.242744
  C     -11.783794     -1.022562      8.931913
  C     -11.387182     -0.666002      7.643242
  C      -9.580226     -0.571353      4.378582
  C      -8.653447     -1.463271      3.836575
  C      -3.556116     -6.029890      7.261009
  C      -2.979704     -4.858394      6.457252
  C      -1.626212     -4.330354      7.019476
  C      -0.439951     -5.254742      6.948826
  C      -0.281697     -6.323422      7.843402
  C       0.801256     -7.198157      7.734433
  C       1.768873     -7.034663      6.735507
  C       2.942261     -7.975639      6.633550
  C       4.264174     -7.436021      7.152470
  C       5.447113     -8.142538      6.887983
  C       6.680551     -7.673488      7.338886
  C       6.753436     -6.482084      8.067899
  C       5.582458     -5.774601      8.342932
  C       4.348110     -6.248988      7.889550
  C       1.632522     -5.948539      5.859305
  C       0.550385     -5.076427      5.970620
  H      -4.216077     -2.117572     -0.349774
  H      -2.443591     -2.127058     -0.531956
  H      -3.281925     -0.625538     -0.097601
  H      -3.959486     -1.463818      2.055597
  H      -1.732276     -0.383458      1.812932
  H      -1.977520     -1.413926      3.243944
  H      -0.846408     -3.548364      3.493807
  H       1.154032     -4.920993      2.968213
  H       3.535053     -4.075533      0.165658
  H       2.622064     -5.557664      0.442672
  H       3.939862     -2.857605      2.740519
  H       5.345587     -3.347837      4.726735
  H       5.965701     -5.701551      5.272362
  H       5.183949     -7.550663      3.802486
  H       3.782611     -7.053580      1.808443
  H       1.984914     -2.399137     -0.414301
  H      -0.020551     -1.039898      0.104497
  H      -7.001991     -5.468805      5.894914
  H      -8.527329     -4.586535      5.618896
  H      -8.155853     -6.029777      4.654692
  H      -6.650900     -3.348206      4.628963
  H      -7.366592     -3.240745      2.236058
  H      -8.478807     -4.598474      2.516387
  H     -10.639329     -4.202877      3.560555
  H     -12.280731     -2.623669      4.531470
  H     -11.462551      0.993598      5.275335
  H     -12.794254      0.048707      4.603905
  H     -14.445510     -0.353147      6.192328
  H     -15.160123     -0.992928      8.484411
  H     -13.452671     -1.423185     10.250140
  H     -11.029598     -1.212097      9.698197
  H     -10.324299     -0.588591      7.402583
  H      -9.277140      0.454817      4.602158
  H      -7.629694     -1.130229      3.644762
  H      -4.555080     -6.286138      6.879215
  H      -2.927971     -6.930295      7.208447
  H      -3.650568     -5.756522      8.322626
  H      -3.672320     -4.014835      6.582632
  H      -1.396055     -3.403222      6.473010
  H      -1.809282     -4.049871      8.070350
  H      -1.011900     -6.475411      8.641113
  H       0.898848     -8.026116      8.441563
  H       3.085502     -8.273853      5.581542
  H       2.703924     -8.903142      7.181410
  H       5.397665     -9.069226      6.309859
  H       7.590011     -8.234415      7.114879
  H       7.717948     -6.108543      8.416055
  H       5.627379     -4.842994      8.910365
  H       3.439519     -5.681535      8.096019
  H       2.387754     -5.775060      5.087928
  H       0.464896     -4.232939      5.282062
  N      -4.117536     -2.464769      4.489578
  H      -4.580725     -1.596758      4.779498
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.429374780146
  N      -3.294740     -3.425603      1.842602
  C      -2.842792     -4.388483      0.845026
  C      -2.554306     -5.730307      1.495435
  N      -3.595400     -6.050866      2.490408
  C      -4.879735     -6.441892      1.873098
  C      -6.015425     -6.163842      2.845847
  N      -5.814335     -4.852250      3.455710
  Mo     -4.011337     -4.054622      3.626759
  N      -2.974123     -5.089746      4.971031
  C      -2.258814     -6.285625      4.525178
  C      -3.115227     -7.020269      3.501380
  H      -2.040309     -6.968335      5.360824
  H      -1.277033     -6.029756      4.088237
  H      -3.995812     -7.438252      4.008684
  H      -2.565769     -7.850615      3.017943
  H      -6.971276     -6.219491      2.294356
  H      -6.059455     -6.957282      3.619017
  H      -5.011613     -5.816770      0.979553
  H      -4.866517     -7.501606      1.556037
  H      -1.911879     -4.055881      0.354990
  H      -3.590494     -4.510912      0.033494
  H      -1.600179     -5.663718      2.034548
  H      -2.467889     -6.532459      0.737425
  C      -3.212873     -1.720267     -0.008496
  C      -3.105075     -2.008812      1.492051
  C      -1.791944     -1.429928      2.105335
  C      -0.551194     -2.213339      1.792347
  C      -0.194542     -3.309316      2.596915
  C       0.923675     -4.086174      2.305974
  C       1.742397     -3.787850      1.207485
  C       2.969088     -4.624451      0.908065
  C       3.804040     -4.940315      2.129475
  C       4.269722     -3.903722      2.953669
  C       5.040545     -4.178741      4.082146
  C       5.361454     -5.499364      4.411888
  C       4.902422     -6.538036      3.601557
  C       4.127757     -6.258530      2.471040
  C       1.401120     -2.686735      0.413103
  C       0.271021     -1.915382      0.697483
  C      -7.664284     -5.166166      5.110902
  C      -7.005601     -4.253263      4.074585
  C      -8.015846     -3.763037      3.001811
  C      -9.031996     -2.807970      3.565216
  C     -10.346514     -3.203444      3.852608
  C     -11.260843     -2.313250      4.413632
  C     -10.893782     -0.992509      4.706811
  C     -11.887487     -0.037730      5.330092
  C     -12.315049     -0.441360      6.726753
  C     -13.669029     -0.586887      7.051594
  C     -14.062557     -0.952854      8.342087
  C     -13.101584     -1.179550      9.328412
  C     -11.745924     -1.039948      9.014523
  C     -11.358083     -0.676833      7.725157
  C      -9.581875     -0.594952      4.421692
  C      -8.666798     -1.486898      3.860258
  C      -3.613555     -5.976806      7.215468
  C      -3.015960     -4.814761      6.413725
  C      -1.668768     -4.293030      6.993864
  C      -0.486186     -5.222768      6.939769
  C      -0.340347     -6.286644      7.842327
  C       0.739548     -7.166602      7.748113
  C       1.716915     -7.013707      6.756702
  C       2.886223     -7.961587      6.673233
  C       4.208269     -7.421387      7.193016
  C       5.390719     -8.131853      6.938327
  C       6.623165     -7.662650      7.391860
  C       6.695852     -6.467170      8.113758
  C       5.525446     -5.754728      8.378329
  C       4.292120     -6.229377      7.922733
  C       1.591935     -5.933684      5.872058
  C       0.512103     -5.056281      5.967970
  H      -4.152234     -2.117962     -0.419367
  H      -2.378439     -2.144207     -0.584142
  H      -3.207419     -0.632412     -0.167324
  H      -3.916834     -1.452787      1.982798
  H      -1.684320     -0.386350      1.767506
  H      -1.947120     -1.417580      3.194655
  H      -0.818960     -3.545946      3.461334
  H       1.183088     -4.927043      2.953862
  H       3.586377     -4.087415      0.169033
  H       2.669493     -5.571132      0.427588
  H       4.010184     -2.870844      2.709628
  H       5.389366     -3.360150      4.714667
  H       5.953242     -5.718308      5.301633
  H       5.140893     -7.572823      3.855133
  H       3.766049     -7.076634      1.842772
  H       2.036621     -2.423439     -0.436648
  H       0.030948     -1.057509      0.064359
  H      -6.921347     -5.500419      5.849716
  H      -8.462239     -4.627219      5.641232
  H      -8.116756     -6.055645      4.646528
  H      -6.646112     -3.355967      4.597479
  H      -7.429175     -3.262919      2.215611
  H      -8.523384     -4.624936      2.541224
  H     -10.656540     -4.227925      3.631110
  H     -12.277537     -2.648142      4.634622
  H     -11.441472      0.969886      5.360486
  H     -12.783801      0.037053      4.694086
  H     -14.424339     -0.411593      6.281407
  H     -15.123402     -1.063233      8.575089
  H     -13.405293     -1.466672     10.336562
  H     -10.987094     -1.217444      9.779079
  H     -10.297119     -0.582639      7.481859
  H      -9.274315      0.431383      4.638097
  H      -7.647250     -1.153688      3.647377
  H      -4.602183     -6.238069      6.810808
  H      -2.984425     -6.877766      7.192665
  H      -3.736899     -5.688562      8.270201
  H      -3.704362     -3.964966      6.521335
  H      -1.427074     -3.367388      6.449865
  H      -1.864977     -4.011153      8.041879
  H      -1.077720     -6.432071      8.634773
  H       0.826870     -7.990150      8.461708
  H       3.034559     -8.276245      5.626819
  H       2.637842     -8.879534      7.232483
  H       5.341918     -9.063178      6.367565
  H       7.532162     -8.227272      7.175357
  H       7.659650     -6.093677      8.463899
  H       5.570271     -4.819625      8.939903
  H       3.384148     -5.658045      8.120938
  H       2.353487     -5.767872      5.105475
  H       0.436230     -4.218041      5.271904
  N      -4.137549     -2.427883      4.392991
  H      -4.630874     -1.550547      4.594543
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.429468331842
  N      -3.292605     -3.420171      1.844253
  C      -2.837384     -4.384100      0.849249
  C      -2.547515     -5.724745      1.502221
  N      -3.588897     -6.045151      2.496300
  C      -4.871625     -6.438113      1.876931
  C      -6.010265     -6.163113      2.846985
  N      -5.811666     -4.853627      3.461298
  Mo     -4.011687     -4.048295      3.629399
  N      -2.967305     -5.073454      4.972972
  C      -2.253199     -6.272693      4.531686
  C      -3.109150     -7.011326      3.510364
  H      -2.034671     -6.951019      5.370703
  H      -1.271855     -6.017780      4.093641
  H      -3.989610     -7.429072      4.018101
  H      -2.558514     -7.842682      3.029920
  H      -6.964100     -6.217212      2.291795
  H      -6.057428     -6.959213      3.617262
  H      -5.002191     -5.812735      0.983428
  H      -4.856637     -7.497569      1.558887
  H      -1.905630     -4.051321      0.360872
  H      -3.582530     -4.509024      0.035715
  H      -1.594017     -5.655352      2.042005
  H      -2.458653     -6.528121      0.745795
  C      -3.203768     -1.716173     -0.006921
  C      -3.098393     -2.004140      1.493767
  C      -1.784536     -1.427892      2.108022
  C      -0.545690     -2.213661      1.793900
  C      -0.189046     -3.308747      2.599625
  C       0.928133     -4.087148      2.308356
  C       1.744622     -3.792159      1.207187
  C       2.969671     -4.630667      0.905689
  C       3.806997     -4.946893      2.125251
  C       4.281754     -3.910111      2.944092
  C       5.054630     -4.185786      4.071153
  C       5.368381     -5.507258      4.404600
  C       4.900016     -6.545929      3.599695
  C       4.123852     -6.265762      2.470485
  C       1.402394     -2.692805      0.410744
  C       0.274122     -1.919266      0.696307
  C      -7.655626     -5.174918      5.123193
  C      -7.004277     -4.260149      4.083245
  C      -8.021590     -3.777500      3.013638
  C      -9.034304     -2.818871      3.577634
  C     -10.349481     -3.211063      3.866374
  C     -11.262061     -2.317841      4.425559
  C     -10.892605     -0.996980      4.714777
  C     -11.884895     -0.037396      5.333151
  C     -12.327247     -0.442415      6.724503
  C     -13.684276     -0.590668      7.034890
  C     -14.090705     -0.958583      8.320858
  C     -13.139774     -1.184397      9.317013
  C     -11.781090     -1.041958      9.017604
  C     -11.380392     -0.677036      7.732778
  C      -9.579813     -0.602872      4.428792
  C      -8.666399     -1.497927      3.869687
  C      -3.616824     -5.953829      7.216661
  C      -3.011498     -4.795770      6.415039
  C      -1.663303     -4.278532      6.996468
  C      -0.482757     -5.211071      6.940646
  C      -0.341536     -6.279396      7.838732
  C       0.735076     -7.162941      7.741942
  C       1.714472     -7.008611      6.752739
  C       2.880025     -7.960304      6.665128
  C       4.204791     -7.426181      7.185225
  C       5.383551     -8.140682      6.924649
  C       6.619250     -7.678822      7.376826
  C       6.699254     -6.486527      8.103112
  C       5.532461     -5.770281      8.373697
  C       4.295883     -6.237836      7.919647
  C       1.594632     -5.923622      5.873382
  C       0.517604     -5.043068      5.971234
  H      -4.143754     -2.112348     -0.417820
  H      -2.369917     -2.142283     -0.581761
  H      -3.195810     -0.628471     -0.166588
  H      -3.909108     -1.445527      1.983679
  H      -1.674870     -0.384134      1.771344
  H      -1.940093     -1.416685      3.197210
  H      -0.811810     -3.542683      3.465987
  H       1.188055     -4.926391      2.958047
  H       3.586095     -4.095151      0.164885
  H       2.667535     -5.577055      0.426173
  H       4.028123     -2.876493      2.697011
  H       5.410649     -3.367101      4.699501
  H       5.961107     -5.726814      5.293557
  H       5.132720     -7.581254      3.856637
  H       3.755038     -7.083839      1.846332
  H       2.036534     -2.432078     -0.440818
  H       0.034058     -1.062039      0.062316
  H      -6.908825     -5.505196      5.859750
  H      -8.453764     -4.638899      5.656248
  H      -8.106153     -6.066563      4.661219
  H      -6.648601     -3.360068      4.603852
  H      -7.441272     -3.282414      2.219523
  H      -8.533622     -4.641928      2.562916
  H     -10.661433     -4.235520      3.647477
  H     -12.279225     -2.650667      4.647470
  H     -11.431802      0.966776      5.370758
  H     -12.774970      0.045905      4.689361
  H     -14.431747     -0.415770      6.257009
  H     -15.153737     -1.070956      8.542638
  H     -13.453589     -1.472652     10.321735
  H     -11.030100     -1.218537      9.790073
  H     -10.317118     -0.580488      7.500634
  H      -9.270252      0.423348      4.642843
  H      -7.646313     -1.166894      3.655910
  H      -4.603747     -6.212280      6.806139
  H      -2.991448     -6.857439      7.200524
  H      -3.746181     -5.661757      8.269648
  H      -3.696052     -3.942152      6.519753
  H      -1.419562     -3.352741      6.453685
  H      -1.858739     -3.997783      8.044994
  H      -1.080461     -6.424500      8.629808
  H       0.819428     -7.989287      8.452686
  H       3.027720     -8.270200      5.617152
  H       2.629431     -8.880163      7.219923
  H       5.329526     -9.069732      6.350644
  H       7.525017     -8.246820      7.155585
  H       7.665611     -6.118627      8.452079
  H       5.582622     -4.837774      8.939128
  H       3.390814     -5.663714      8.123453
  H       2.358934     -5.757958      5.109546
  H       0.446697     -4.201817      5.278512
  N      -4.149992     -2.414417      4.379474
  H      -4.655974     -1.535576      4.540765
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.429622927659
  N      -3.300742     -3.410863      1.862555
  C      -2.848741     -4.374827      0.866398
  C      -2.556292     -5.716203      1.517516
  N      -3.592763     -6.036426      2.515740
  C      -4.876669     -6.431644      1.899957
  C      -6.014441     -6.160218      2.872356
  N      -5.814669     -4.854038      3.492305
  Mo     -4.017374     -4.040516      3.650396
  N      -2.952784     -5.053877      4.984409
  C      -2.245897     -6.258883      4.543577
  C      -3.108994     -6.999930      3.530248
  H      -2.024186     -6.933036      5.384782
  H      -1.267202     -6.006831      4.098522
  H      -3.986706     -7.416446      4.043699
  H      -2.560966     -7.833017      3.049701
  H      -6.967881     -6.210551      2.316046
  H      -6.063729     -6.960332      3.638260
  H      -5.010386     -5.806258      1.006939
  H      -4.860317     -7.490761      1.580673
  H      -1.917368     -4.043289      0.376439
  H      -3.594809     -4.498809      0.053567
  H      -1.599984     -5.646719      2.052218
  H      -2.470528     -6.519623      0.760780
  C      -3.196877     -1.703550      0.016942
  C      -3.092583     -1.995923      1.516805
  C      -1.773425     -1.430123      2.129872
  C      -0.540676     -2.221755      1.807519
  C      -0.186781     -3.321351      2.607481
  C       0.928629     -4.101040      2.312417
  C       1.744007     -3.804798      1.210832
  C       2.965466     -4.646356      0.902547
  C       3.809410     -4.968839      2.116542
  C       4.293641     -3.938456      2.937559
  C       5.073674     -4.223380      4.058051
  C       5.383779     -5.547870      4.382779
  C       4.904139     -6.580376      3.576524
  C       4.122551     -6.290998      2.453535
  C       1.402355     -2.702696      0.417517
  C       0.277393     -1.926336      0.708696
  C      -7.665944     -5.171982      5.149508
  C      -7.009295     -4.259930      4.109375
  C      -8.024396     -3.781533      3.035652
  C      -9.035387     -2.816785      3.593782
  C     -10.356233     -3.202029      3.865714
  C     -11.269847     -2.306087      4.419329
  C     -10.896082     -0.988380      4.716957
  C     -11.889164     -0.024033      5.327254
  C     -12.366584     -0.442828      6.702581
  C     -13.730439     -0.598421      6.977038
  C     -14.167942     -0.981186      8.248486
  C     -13.241695     -1.214395      9.265906
  C     -11.876319     -1.064127      9.002559
  C     -11.444652     -0.684647      7.732158
  C      -9.578151     -0.600845      4.445918
  C      -8.663278     -1.499145      3.894721
  C      -3.591893     -5.919717      7.236323
  C      -2.984749     -4.769106      6.425611
  C      -1.629451     -4.254188      6.994512
  C      -0.452336     -5.191824      6.933412
  C      -0.312861     -6.262253      7.829219
  C       0.758634     -7.151376      7.727385
  C       1.735608     -6.998630      6.735836
  C       2.897231     -7.953241      6.638532
  C       4.223547     -7.428426      7.163487
  C       5.394889     -8.158440      6.911505
  C       6.634751     -7.707491      7.363468
  C       6.726416     -6.510448      8.080700
  C       5.566408     -5.780156      8.343950
  C       4.325847     -6.237084      7.890121
  C       1.619417     -5.909070      5.860888
  C       0.547164     -5.024019      5.962950
  H      -4.139748     -2.093306     -0.393496
  H      -2.366080     -2.133098     -0.559696
  H      -3.182332     -0.615570     -0.140656
  H      -3.897847     -1.431663      2.009725
  H      -1.658753     -0.385719      1.796911
  H      -1.926152     -1.422383      3.219354
  H      -0.809246     -3.558158      3.473224
  H       1.188197     -4.941310      2.960449
  H       3.579983     -4.113491      0.158242
  H       2.656978     -5.590768      0.423194
  H       4.043259     -2.902419      2.697368
  H       5.438226     -3.409342      4.687536
  H       5.980209     -5.774457      5.267375
  H       5.133429     -7.617861      3.828027
  H       3.745841     -7.104326      1.827884
  H       2.035689     -2.440901     -0.434317
  H       0.039716     -1.064908      0.079476
  H      -6.925158     -5.494028      5.895539
  H      -8.471474     -4.636854      5.672094
  H      -8.107355     -6.068165      4.687742
  H      -6.657222     -3.357710      4.628675
  H      -7.443899     -3.293315      2.237214
  H      -8.542387     -4.645896      2.591541
  H     -10.671396     -4.223922      3.639531
  H     -12.290800     -2.635027      4.629157
  H     -11.423270      0.972951      5.389199
  H     -12.763745      0.079607      4.665263
  H     -14.458648     -0.417180      6.182497
  H     -15.235859     -1.099011      8.442236
  H     -13.579796     -1.513755     10.259449
  H     -11.144599     -1.245896      9.792161
  H     -10.376248     -0.581609      7.527830
  H      -9.265320      0.422915      4.667005
  H      -7.639527     -1.172204      3.692314
  H      -4.581135     -6.174096      6.828856
  H      -2.972999     -6.827521      7.223005
  H      -3.717370     -5.621174      8.287956
  H      -3.663899     -3.910727      6.531241
  H      -1.387004     -3.332057      6.445118
  H      -1.815198     -3.967432      8.043369
  H      -1.049309     -6.400642      8.623784
  H       0.844061     -7.977761      8.438073
  H       3.046519     -8.245944      5.585673
  H       2.647215     -8.881505      7.178871
  H       5.332474     -9.090464      6.343255
  H       7.534339     -8.287684      7.148652
  H       7.695976     -6.150773      8.429299
  H       5.624936     -4.844440      8.903344
  H       3.426112     -5.652919      8.090184
  H       2.386127     -5.746735      5.098577
  H       0.480993     -4.180375      5.273173
  N      -4.167182     -2.397873      4.380299
  H      -4.685585     -1.516270      4.478849
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.429713788670
  N      -3.300263     -3.403887      1.848460
  C      -2.849827     -4.372950      0.856514
  C      -2.557563     -5.711744      1.513287
  N      -3.594230     -6.026597      2.512594
  C      -4.876631     -6.426714      1.896817
  C      -6.016970     -6.154673      2.866323
  N      -5.819225     -4.848772      3.487369
  Mo     -4.024723     -4.027456      3.637234
  N      -2.946052     -5.021644      4.972136
  C      -2.246323     -6.235877      4.542620
  C      -3.112068     -6.982145      3.535406
  H      -2.030183     -6.903346      5.390545
  H      -1.265478     -5.993120      4.097237
  H      -3.990719     -7.392143      4.052471
  H      -2.565906     -7.820960      3.062632
  H      -6.968784     -6.205156      2.307147
  H      -6.068711     -6.954874      3.631924
  H      -5.010317     -5.805071      1.001181
  H      -4.857108     -7.486911      1.581316
  H      -1.917953     -4.044789      0.365478
  H      -3.595567     -4.499851      0.043776
  H      -1.600766     -5.640143      2.046844
  H      -2.472560     -6.518746      0.760272
  C      -3.175413     -1.701866     -0.000171
  C      -3.078441     -1.991681      1.500844
  C      -1.758454     -1.431338      2.117522
  C      -0.526857     -2.225344      1.797192
  C      -0.177521     -3.326419      2.596461
  C       0.938039     -4.107134      2.304621
  C       1.758485     -3.810009      1.207350
  C       2.979714     -4.653028      0.902550
  C       3.816603     -4.983557      2.119514
  C       4.301740     -3.959269      2.947253
  C       5.075750     -4.252786      4.069887
  C       5.378459     -5.580034      4.390156
  C       4.897007     -6.606841      3.577601
  C       4.121444     -6.308859      2.452634
  C       1.421509     -2.705923      0.414404
  C       0.296306     -1.928720      0.702310
  C      -7.659965     -5.178470      5.154661
  C      -7.013181     -4.261923      4.112229
  C      -8.036857     -3.786903      3.045340
  C      -9.044592     -2.821538      3.609299
  C     -10.365380     -3.205912      3.882945
  C     -11.276917     -2.310546      4.441106
  C     -10.901114     -0.993861      4.740773
  C     -11.892113     -0.029105      5.354489
  C     -12.379291     -0.459024      6.722859
  C     -13.744054     -0.629338      6.983427
  C     -14.189733     -1.024510      8.248283
  C     -13.270875     -1.255315      9.272885
  C     -11.904558     -1.089999      9.023528
  C     -11.464736     -0.698302      7.759669
  C      -9.583471     -0.607088      4.467381
  C      -8.670549     -1.505071      3.912563
  C      -3.587841     -5.856445      7.234278
  C      -2.969692     -4.721071      6.410794
  C      -1.607052     -4.214238      6.970644
  C      -0.438621     -5.163484      6.915495
  C      -0.310007     -6.231362      7.816003
  C       0.753812     -7.130360      7.719729
  C       1.733231     -6.990093      6.728876
  C       2.888665     -7.952351      6.636663
  C       4.214984     -7.436416      7.169495
  C       5.380983     -8.180657      6.933836
  C       6.621531     -7.737947      7.392052
  C       6.719011     -6.535316      8.099505
  C       5.564121     -5.791570      8.346896
  C       4.322847     -6.240146      7.886584
  C       1.628241     -5.902663      5.849552
  C       0.564140     -5.007710      5.946393
  H      -4.118466     -2.088485     -0.413176
  H      -2.344303     -2.136330     -0.572628
  H      -3.155328     -0.614332     -0.160489
  H      -3.881713     -1.421024      1.989803
  H      -1.640139     -0.387006      1.785674
  H      -1.914094     -1.423657      3.206600
  H      -0.804384     -3.564954      3.458513
  H       1.194089     -4.948394      2.952631
  H       3.599609     -4.119258      0.163340
  H       2.671107     -5.594580      0.417712
  H       4.057120     -2.920994      2.710694
  H       5.441592     -3.443077      4.704188
  H       5.970349     -5.813101      5.276061
  H       5.120667     -7.646310      3.826014
  H       3.743734     -7.117693      1.821791
  H       2.058497     -2.443618     -0.434531
  H       0.062442     -1.065633      0.073937
  H      -6.915846     -5.491661      5.901307
  H      -8.470509     -4.650332      5.676565
  H      -8.092235     -6.079738      4.694200
  H      -6.662822     -3.358746      4.630893
  H      -7.463646     -3.300425      2.240580
  H      -8.559439     -4.651851      2.607819
  H     -10.682020     -4.226902      3.654734
  H     -12.297522     -2.639422      4.652586
  H     -11.420501      0.964255      5.428675
  H     -12.762313      0.085435      4.688548
  H     -14.466519     -0.449728      6.183294
  H     -15.258247     -1.153672      8.431251
  H     -13.615375     -1.564245     10.261295
  H     -11.178669     -1.269486      9.819020
  H     -10.395542     -0.583183      7.566069
  H      -9.269271      0.415991      4.689779
  H      -7.647120     -1.178196      3.708133
  H      -4.580983     -6.102146      6.830543
  H      -2.980566     -6.772120      7.227563
  H      -3.707678     -5.546890      8.283318
  H      -3.639095     -3.854207      6.509209
  H      -1.357293     -3.300007      6.411422
  H      -1.786796     -3.914712      8.016997
  H      -1.049321     -6.358545      8.609751
  H       0.831481     -7.954729      8.433649
  H       3.042541     -8.241542      5.583479
  H       2.631661     -8.881153      7.172763
  H       5.314209     -9.116448      6.372330
  H       7.517013     -8.328809      7.189603
  H       7.689169     -6.182059      8.452959
  H       5.627114     -4.851458      8.898411
  H       3.427163     -5.645807      8.074269
  H       2.399044     -5.751074      5.088954
  H       0.507027     -4.166259      5.253183
  N      -4.187510     -2.374560      4.342672
  H      -4.713555     -1.491946      4.379267
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.429798837835
  N      -3.306802     -3.397693      1.859399
  C      -2.863337     -4.369159      0.866376
  C      -2.569452     -5.707471      1.523301
  N      -3.602759     -6.019554      2.526735
  C      -4.885362     -6.425886      1.915366
  C      -6.024509     -6.153871      2.886672
  N      -5.828829     -4.846305      3.505411
  Mo     -4.035917     -4.019655      3.647489
  N      -2.940501     -5.001190      4.978634
  C      -2.247205     -6.221141      4.554537
  C      -3.117540     -6.969713      3.553246
  H      -2.034962     -6.885526      5.405884
  H      -1.264891     -5.985849      4.108066
  H      -3.995150     -7.375081      4.075703
  H      -2.574255     -7.812131      3.083540
  H      -6.977340     -6.207833      2.329571
  H      -6.072545     -6.952401      3.654048
  H      -5.023710     -5.808519      1.017434
  H      -4.861701     -7.487261      1.604304
  H      -1.933233     -4.043150      0.370909
  H      -3.613218     -4.495649      0.057403
  H      -1.610133     -5.636706      2.052403
  H      -2.489107     -6.515676      0.771074
  C      -3.164874     -1.693284      0.014171
  C      -3.069638     -1.987467      1.514758
  C      -1.745247     -1.437738      2.131403
  C      -0.517253     -2.235115      1.805970
  C      -0.174629     -3.344169      2.596459
  C       0.938691     -4.126737      2.301279
  C       1.764580     -3.822764      1.210321
  C       2.984344     -4.667086      0.905455
  C       3.821637     -5.000300      2.121892
  C       4.292535     -3.980581      2.962850
  C       5.070230     -4.278060      4.082040
  C       5.390553     -5.604842      4.385696
  C       4.922062     -6.627851      3.560490
  C       4.142694     -6.325977      2.439285
  C       1.434472     -2.710383      0.425857
  C       0.310827     -1.931900      0.716430
  C      -7.676094     -5.175172      5.165993
  C      -7.024384     -4.259184      4.126495
  C      -8.042847     -3.783422      3.055034
  C      -9.054158     -2.818531      3.613903
  C     -10.375820     -3.204681      3.881139
  C     -11.291201     -2.310840      4.435460
  C     -10.918353     -0.993798      4.737508
  C     -11.913344     -0.030739      5.347977
  C     -12.407452     -0.466517      6.712187
  C     -13.772097     -0.655613      6.960063
  C     -14.223907     -1.058336      8.220373
  C     -13.311436     -1.277797      9.253120
  C     -11.945251     -1.093400      9.016575
  C     -11.499264     -0.694297      7.757176
  C      -9.600206     -0.605056      4.469692
  C      -8.683484     -1.501641      3.918889
  C      -3.566512     -5.806665      7.255352
  C      -2.946120     -4.685206      6.414531
  C      -1.573794     -4.183866      6.956955
  C      -0.411450     -5.140573      6.896490
  C      -0.286232     -6.212224      7.793002
  C       0.772183     -7.117066      7.690287
  C       1.748927     -6.978645      6.696792
  C       2.900955     -7.943740      6.596375
  C       4.225021     -7.443528      7.149533
  C       5.384454     -8.204393      6.933538
  C       6.624293     -7.774859      7.405568
  C       6.727504     -6.569536      8.108289
  C       5.579213     -5.810276      8.336790
  C       4.338259     -6.245370      7.862106
  C       1.647899     -5.887166      5.821601
  C       0.589690     -4.986392      5.925226
  H      -4.109055     -2.075152     -0.400588
  H      -2.334805     -2.129290     -0.558715
  H      -3.140377     -0.605449     -0.143704
  H      -3.867860     -1.411131      2.005597
  H      -1.622918     -0.392848      1.802845
  H      -1.898720     -1.432521      3.220852
  H      -0.805035     -3.588831      3.454115
  H       1.189652     -4.974536      2.942793
  H       3.605093     -4.135264      0.165478
  H       2.674014     -5.608452      0.421385
  H       4.034058     -2.942731      2.739595
  H       5.424842     -3.471444      4.726586
  H       5.985632     -5.840925      5.268607
  H       5.159317     -7.667149      3.796773
  H       3.775470     -7.131790      1.798488
  H       2.075100     -2.442866     -0.418676
  H       0.082149     -1.062527      0.094844
  H      -6.940287     -5.474802      5.926409
  H      -8.500389     -4.652144      5.671189
  H      -8.090457     -6.084434      4.704911
  H      -6.675229     -3.356261      4.646470
  H      -7.465597     -3.296874      2.253251
  H      -8.563773     -4.647833      2.614281
  H     -10.690000     -4.225940      3.650739
  H     -12.312158     -2.641452      4.642345
  H     -11.442540      0.962396      5.428221
  H     -12.780130      0.084447      4.677859
  H     -14.489620     -0.484791      6.153592
  H     -15.292211     -1.202116      8.393403
  H     -13.660703     -1.592700     10.237967
  H     -11.224406     -1.263745      9.818631
  H     -10.430014     -0.564035      7.573660
  H      -9.288588      0.418576      4.693245
  H      -7.659807     -1.172973      3.718431
  H      -4.567403     -6.043844      6.865627
  H      -2.970144     -6.729469      7.247002
  H      -3.669262     -5.488621      8.303574
  H      -3.607519     -3.812008      6.510489
  H      -1.323385     -3.275185      6.389006
  H      -1.741139     -3.874911      8.002625
  H      -1.024745     -6.337146      8.587729
  H       0.847250     -7.945490      8.399727
  H       3.062213     -8.210408      5.538272
  H       2.638764     -8.882922      7.111364
  H       5.313177     -9.141783      6.375251
  H       7.514816     -8.378082      7.218391
  H       7.697295     -6.226885      8.473040
  H       5.646627     -4.868190      8.884423
  H       3.447847     -5.639016      8.035066
  H       2.418226     -5.738756      5.059725
  H       0.534645     -4.141980      5.235392
  N      -4.203246     -2.362410      4.342067
  H      -4.729959     -1.479039      4.333639
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.429866215563
  N      -3.301171     -3.392117      1.845551
  C      -2.864271     -4.370856      0.856240
  C      -2.573529     -5.706643      1.519732
  N      -3.608755     -6.010572      2.523718
  C      -4.889757     -6.422279      1.912765
  C      -6.030975     -6.145838      2.880357
  N      -5.838419     -4.835105      3.493939
  Mo     -4.045951     -4.005325      3.630827
  N      -2.943000     -4.969966      4.967269
  C      -2.255638     -6.197997      4.556768
  C      -3.126635     -6.951872      3.559924
  H      -2.052199     -6.856447      5.414997
  H      -1.269206     -5.973705      4.113523
  H      -4.006315     -7.348766      4.085426
  H      -2.585492     -7.800686      3.099374
  H      -6.983165     -6.204255      2.322581
  H      -6.078361     -6.940056      3.652146
  H      -5.027684     -5.810897      1.010621
  H      -4.863385     -7.485638      1.608879
  H      -1.934349     -4.050207      0.357269
  H      -3.616763     -4.499149      0.049977
  H      -1.614316     -5.636262      2.048996
  H      -2.495829     -6.518939      0.771672
  C      -3.134157     -1.692564     -0.002642
  C      -3.047492     -1.985522      1.498921
  C      -1.721146     -1.446152      2.119421
  C      -0.496255     -2.248925      1.795505
  C      -0.163998     -3.364029      2.581851
  C       0.947371     -4.150337      2.289494
  C       1.782540     -3.843577      1.206493
  C       3.002542     -4.689821      0.909144
  C       3.835309     -5.018655      2.130111
  C       4.289369     -3.996952      2.977806
  C       5.065525     -4.289484      4.099218
  C       5.401033     -5.613293      4.398715
  C       4.949077     -6.638637      3.567002
  C       4.170961     -6.341741      2.443612
  C       1.462378     -2.725675      0.425781
  C       0.340051     -1.943988      0.712723
  C      -7.677627     -5.173945      5.161544
  C      -7.033015     -4.253345      4.122412
  C      -8.055889     -3.776165      3.055866
  C      -9.069415     -2.817210      3.620458
  C     -10.388264     -3.209378      3.892818
  C     -11.304922     -2.320178      4.452271
  C     -10.935885     -1.002383      4.755950
  C     -11.932498     -0.045016      5.372984
  C     -12.419282     -0.488581      6.737414
  C     -13.780899     -0.698039      6.985728
  C     -14.225961     -1.109987      8.245448
  C     -13.309700     -1.318339      9.277137
  C     -11.946500     -1.113478      9.040164
  C     -11.507203     -0.705173      7.781333
  C      -9.620382     -0.607834      4.483919
  C      -8.702678     -1.499540      3.926760
  C      -3.568319     -5.735894      7.257269
  C      -2.937228     -4.633517      6.398938
  C      -1.557313     -4.142457      6.931103
  C      -0.403432     -5.109473      6.873303
  C      -0.288193     -6.182960      7.768992
  C       0.763609     -7.095764      7.666817
  C       1.742793     -6.964029      6.674922
  C       2.889006     -7.936351      6.576064
  C       4.210509     -7.450998      7.148472
  C       5.365456     -8.223011      6.947893
  C       6.602703     -7.805091      7.436412
  C       6.707691     -6.600850      8.141067
  C       5.564109     -5.830634      8.354163
  C       4.325408     -6.253694      7.862390
  C       1.651904     -5.871113      5.800465
  C       0.600625     -4.962221      5.903911
  H      -4.078325     -2.069290     -0.421997
  H      -2.303623     -2.133940     -0.570832
  H      -3.102541     -0.605055     -0.161579
  H      -3.842297     -1.400773      1.985585
  H      -1.592443     -0.401398      1.792728
  H      -1.876317     -1.441135      3.208696
  H      -0.800740     -3.609742      3.434454
  H       1.190039     -5.003298      2.927452
  H       3.626333     -4.160853      0.169656
  H       2.693989     -5.633257      0.427981
  H       4.018684     -2.961509      2.757954
  H       5.406394     -3.481236      4.749137
  H       5.995571     -5.845622      5.283024
  H       5.198288     -7.675827      3.799981
  H       3.816593     -7.149365      1.797885
  H       2.109792     -2.456165     -0.412930
  H       0.119148     -1.070489      0.094118
  H      -6.941017     -5.464439      5.924778
  H      -8.509078     -4.658363      5.662743
  H      -8.080562     -6.088576      4.700989
  H      -6.683321     -3.351442      4.643857
  H      -7.481183     -3.284128      2.255718
  H      -8.573524     -4.640674      2.611384
  H     -10.699445     -4.231349      3.661471
  H     -12.323754     -2.654983      4.662843
  H     -11.465552      0.949718      5.454829
  H     -12.802498      0.068301      4.706813
  H     -14.501390     -0.535926      6.180107
  H     -15.291963     -1.269537      8.418856
  H     -13.653651     -1.640515     10.261502
  H     -11.222733     -1.274946      9.841414
  H     -10.440039     -0.558993      7.597617
  H      -9.311691      0.416404      4.708713
  H      -7.680832     -1.166866      3.723501
  H      -4.576075     -5.962152      6.878942
  H      -2.985649     -6.667586      7.253312
  H      -3.656514     -5.405721      8.303014
  H      -3.587851     -3.751359      6.484899
  H      -1.299690     -3.240092      6.356312
  H      -1.717964     -3.823660      7.974827
  H      -1.029386     -6.304458      8.561676
  H       0.829948     -7.926654      8.374212
  H       3.057796     -8.193667      5.516866
  H       2.615719     -8.878533      7.079848
  H       5.292429     -9.159532      6.388382
  H       7.490138     -8.416448      7.261414
  H       7.675694     -6.267673      8.519152
  H       5.633175     -4.889294      8.902862
  H       3.438856     -5.638356      8.022456
  H       2.423876     -5.727663      5.039364
  H       0.551918     -4.116406      5.215152
  N      -4.218507     -2.341791      4.310192
  H      -4.743155     -1.458041      4.257749
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.429911774007
  N      -3.295587     -3.387959      1.842244
  C      -2.869673     -4.372234      0.853065
  C      -2.582620     -5.707456      1.519222
  N      -3.617435     -6.004621      2.525844
  C      -4.899134     -6.419060      1.918403
  C      -6.039054     -6.136949      2.885572
  N      -5.847191     -4.822031      3.490871
  Mo     -4.052642     -3.994049      3.623787
  N      -2.946826     -4.951432      4.963491
  C      -2.262822     -6.183128      4.559977
  C      -3.135324     -6.940601      3.566966
  H      -2.063184     -6.838070      5.421951
  H      -1.274473     -5.965026      4.117639
  H      -4.015244     -7.332209      4.096047
  H      -2.596457     -7.793029      3.110627
  H      -6.992578     -6.200387      2.330664
  H      -6.083207     -6.925648      3.663140
  H      -5.038063     -5.812571      1.013019
  H      -4.873208     -7.484161      1.620677
  H      -1.941180     -4.057015      0.348313
  H      -3.627782     -4.499206      0.051946
  H      -1.622416     -5.640259      2.046863
  H      -2.510403     -6.521951      0.773069
  C      -3.109947     -1.690157     -0.006550
  C      -3.028596     -1.984023      1.495212
  C      -1.698923     -1.456326      2.117381
  C      -0.479035     -2.266791      1.792959
  C      -0.158661     -3.388957      2.574562
  C       0.947728     -4.182088      2.282634
  C       1.791191     -3.874623      1.206103
  C       3.008930     -4.725887      0.915231
  C       3.845265     -5.038844      2.138344
  C       4.279521     -4.008139      2.985695
  C       5.060789     -4.285147      4.107400
  C       5.421123     -5.602076      4.407890
  C       4.989286     -6.636341      3.576479
  C       4.206109     -6.355038      2.452690
  C       1.482806     -2.750293      0.430241
  C       0.364258     -1.962405      0.715599
  C      -7.687645     -5.159664      5.157360
  C      -7.041029     -4.238800      4.120346
  C      -8.060846     -3.757419      3.052581
  C      -9.081464     -2.807424      3.618320
  C     -10.397169     -3.209020      3.892036
  C     -11.318806     -2.326731      4.453951
  C     -10.958012     -1.007140      4.759888
  C     -11.960116     -0.058631      5.381568
  C     -12.434905     -0.506404      6.748935
  C     -13.793037     -0.730472      7.003900
  C     -14.227492     -1.147178      8.265714
  C     -13.303973     -1.345742      9.292890
  C     -11.944270     -1.126239      9.049231
  C     -11.515499     -0.713193      7.788273
  C      -9.645569     -0.603207      4.487039
  C      -8.723006     -1.487837      3.926462
  C      -3.568111     -5.691866      7.262910
  C      -2.930961     -4.602247      6.392036
  C      -1.545861     -4.119380      6.916665
  C      -0.395890     -5.090619      6.854722
  C      -0.285088     -6.171326      7.742327
  C       0.764365     -7.086291      7.634059
  C       1.745567     -6.949725      6.644820
  C       2.889696     -7.924317      6.541113
  C       4.206528     -7.452982      7.136245
  C       5.359393     -8.230750      6.946406
  C       6.592111     -7.823949      7.454902
  C       6.694692     -6.625422      8.169565
  C       5.553418     -5.849259      8.371882
  C       4.318982     -6.260947      7.859719
  C       1.659150     -5.850234      5.778502
  C       0.609961     -4.939336      5.887782
  H      -4.054610     -2.061604     -0.429328
  H      -2.279842     -2.135384     -0.572496
  H      -3.072267     -0.602699     -0.164462
  H      -3.819154     -1.391963      1.980210
  H      -1.562740     -0.411829      1.792778
  H      -1.853559     -1.451937      3.206775
  H      -0.800338     -3.633258      3.423764
  H       1.180154     -5.041289      2.916089
  H       3.630990     -4.206642      0.167405
  H       2.698897     -5.675762      0.447988
  H       3.988851     -2.978278      2.765399
  H       5.385303     -3.470181      4.757316
  H       6.019689     -5.822647      5.292586
  H       5.257658     -7.668560      3.810024
  H       3.866780     -7.169786      1.807820
  H       2.136395     -2.480354     -0.403540
  H       0.152387     -1.084265      0.100407
  H      -6.954164     -5.446231      5.925018
  H      -8.523871     -4.645948      5.652530
  H      -8.084567     -6.076874      4.696766
  H      -6.689191     -3.338665      4.643550
  H      -7.482593     -3.256442      2.260657
  H      -8.569576     -4.621600      2.597229
  H     -10.702078     -4.232609      3.659475
  H     -12.335254     -2.668082      4.665577
  H     -11.502326      0.940607      5.460091
  H     -12.835058      0.045993      4.720500
  H     -14.519149     -0.576168      6.201808
  H     -15.290868     -1.318127      8.444302
  H     -13.639583     -1.671700     10.278884
  H     -11.214821     -1.279992      9.846829
  H     -10.450804     -0.555860      7.599578
  H      -9.343087      0.422434      4.713770
  H      -7.703291     -1.148808      3.723217
  H      -4.583012     -5.907297      6.898091
  H      -2.996893     -6.630774      7.256866
  H      -3.639000     -5.355819      8.308106
  H      -3.573966     -3.714066      6.472163
  H      -1.285085     -3.218063      6.341602
  H      -1.701115     -3.799232      7.960804
  H      -1.027410     -6.298937      8.532893
  H       0.826096     -7.923305      8.334596
  H       3.067018     -8.165851      5.479674
  H       2.607652     -8.872923      7.027856
  H       5.287750     -9.163179      6.379920
  H       7.478342     -8.439493      7.288633
  H       7.659382     -6.301379      8.563771
  H       5.620781     -4.912336      8.928284
  H       3.434620     -5.640309      8.010805
  H       2.431283     -5.702010      5.018648
  H       0.563072     -4.088059      5.205555
  N      -4.221184     -2.330186      4.303684
  H      -4.744877     -1.446267      4.241279
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.429942842617
  N      -3.278374     -3.379784      1.825755
  C      -2.861518     -4.371643      0.839972
  C      -2.583868     -5.706365      1.511596
  N      -3.622991     -5.993311      2.516719
  C      -4.904295     -6.405044      1.906926
  C      -6.046674     -6.115524      2.868483
  N      -5.853052     -4.799709      3.470875
  Mo     -4.055546     -3.975730      3.602454
  N      -2.954062     -4.924487      4.949056
  C      -2.275702     -6.163287      4.556726
  C      -3.148410     -6.924026      3.565979
  H      -2.082918     -6.812868      5.424340
  H      -1.284386     -5.953833      4.117022
  H      -4.031625     -7.307781      4.095351
  H      -2.611920     -7.782113      3.117650
  H      -6.998485     -6.177763      2.310331
  H      -6.096367     -6.901479      3.648547
  H      -5.037177     -5.801073      0.998939
  H      -4.882417     -7.471300      1.612885
  H      -1.931375     -4.065177      0.333063
  H      -3.621505     -4.496767      0.040344
  H      -1.624684     -5.643089      2.041435
  H      -2.515183     -6.524153      0.768790
  C      -3.066307     -1.687073     -0.025398
  C      -2.995411     -1.979408      1.477136
  C      -1.663644     -1.464503      2.104406
  C      -0.449641     -2.284240      1.780817
  C      -0.142491     -3.412721      2.559015
  C       0.958623     -4.213666      2.269225
  C       1.810097     -3.908243      1.198139
  C       3.023781     -4.766776      0.911813
  C       3.860307     -5.072660      2.136713
  C       4.295187     -4.036374      2.977279
  C       5.076927     -4.306233      4.100345
  C       5.436872     -5.621402      4.409284
  C       5.004715     -6.660820      3.584655
  C       4.221506     -6.386602      2.459140
  C       1.514303     -2.778673      0.425287
  C       0.400672     -1.982820      0.708364
  C      -7.682698     -5.144429      5.148825
  C      -7.043690     -4.219778      4.110516
  C      -8.070262     -3.736205      3.050099
  C      -9.094781     -2.797094      3.626113
  C     -10.407092     -3.208061      3.901780
  C     -11.331525     -2.334692      4.472865
  C     -10.977097     -1.015238      4.786597
  C     -11.982587     -0.076962      5.418239
  C     -12.450751     -0.537772      6.783406
  C     -13.806097     -0.777893      7.038710
  C     -14.234302     -1.207798      8.298220
  C     -13.307199     -1.403633      9.322696
  C     -11.950272     -1.168049      9.078657
  C     -11.527706     -0.741903      7.819979
  C      -9.667851     -0.602001      4.512324
  C      -8.742557     -1.477587      3.942113
  C      -3.578016     -5.637354      7.256580
  C      -2.933635     -4.560996      6.374213
  C      -1.545632     -4.083904      6.894814
  C      -0.400068     -5.060741      6.839068
  C      -0.295564     -6.139311      7.730102
  C       0.750415     -7.058796      7.626447
  C       1.734843     -6.928971      6.639427
  C       2.874336     -7.909923      6.541802
  C       4.189931     -7.446168      7.145874
  C       5.339379     -8.231158      6.966721
  C       6.570575     -7.831072      7.484234
  C       6.675124     -6.631967      8.197250
  C       5.537147     -5.848094      8.388864
  C       4.304321     -6.253168      7.867905
  C       1.654919     -5.831714      5.770155
  C       0.608643     -4.916570      5.874191
  H      -4.011791     -2.051028     -0.452718
  H      -2.237068     -2.140006     -0.586468
  H      -3.018565     -0.600147     -0.184215
  H      -3.782059     -1.377999      1.957226
  H      -1.517768     -0.420126      1.783538
  H      -1.820799     -1.461904      3.193461
  H      -0.790243     -3.653350      3.404516
  H       1.180564     -5.077540      2.900084
  H       3.646990     -4.255231      0.159676
  H       2.709898     -5.719175      0.452468
  H       4.004659     -3.007951      2.750306
  H       5.401786     -3.487267      4.745021
  H       6.035299     -5.836514      5.295475
  H       5.272235     -7.691813      3.824519
  H       3.881764     -7.205478      1.819714
  H       2.174260     -2.510675     -0.404099
  H       0.198860     -1.100563      0.095704
  H      -6.943062     -5.435044      5.908917
  H      -8.514008     -4.631779      5.653285
  H      -8.085085     -6.059376      4.688544
  H      -6.689529     -3.321054      4.634535
  H      -7.496904     -3.225242      2.261002
  H      -8.573370     -4.600545      2.588912
  H     -10.707229     -4.231762      3.663579
  H     -12.345405     -2.682718      4.685945
  H     -11.530159      0.924245      5.502585
  H     -12.860011      0.027821      4.760440
  H     -14.534928     -0.625724      6.238685
  H     -15.295554     -1.391131      8.477131
  H     -13.637903     -1.739751     10.306931
  H     -11.218014     -1.319469      9.874121
  H     -10.464958     -0.572292      7.630957
  H      -9.370103      0.423581      4.745402
  H      -7.725319     -1.131868      3.737906
  H      -4.596033     -5.847982      6.898181
  H      -3.014245     -6.580839      7.257812
  H      -3.641846     -5.290808      8.298843
  H      -3.569879     -3.667095      6.444854
  H      -1.279287     -3.186799      6.315737
  H      -1.699652     -3.757339      7.937187
  H      -1.039056     -6.263216      8.520154
  H       0.806649     -7.893569      8.330145
  H       3.056187     -8.153673      5.481691
  H       2.582763     -8.856203      7.027463
  H       5.266020     -9.164616      6.402140
  H       7.454315     -8.452439      7.326499
  H       7.638664     -6.313408      8.598678
  H       5.606080     -4.910648      8.944178
  H       3.422871     -5.626458      8.010856
  H       2.428455     -5.686924      5.011289
  H       0.566204     -4.067373      5.189119
  N      -4.225551     -2.306656      4.271072
  H      -4.744136     -1.421492      4.181940
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.429965706011
  N      -3.267185     -3.375559      1.820216
  C      -2.859998     -4.372434      0.835469
  C      -2.589840     -5.707779      1.509279
  N      -3.629652     -5.987045      2.515865
  C      -4.912485     -6.395407      1.907184
  C      -6.054425     -6.099281      2.866882
  N      -5.857059     -4.782587      3.465511
  Mo     -4.056277     -3.963274      3.593621
  N      -2.956882     -4.908765      4.942883
  C      -2.282802     -6.151858      4.555870
  C      -3.158149     -6.914779      3.568983
  H      -2.091124     -6.797014      5.426999
  H      -1.291331     -5.946877      4.114514
  H      -4.042285     -7.293800      4.100244
  H      -2.624242     -7.776285      3.124276
  H      -7.005977     -6.160102      2.308045
  H      -6.107775     -6.883054      3.648998
  H      -5.041976     -5.793174      0.997524
  H      -4.895764     -7.462460      1.615498
  H      -1.929063     -4.073533      0.325561
  H      -3.622891     -4.494198      0.038132
  H      -1.629818     -5.649105      2.038006
  H      -2.526622     -6.527248      0.767914
  C      -3.038357     -1.687109     -0.032823
  C      -2.973845     -1.977614      1.470249
  C      -1.640106     -1.471841      2.100380
  C      -0.431166     -2.299123      1.776514
  C      -0.133816     -3.431957      2.552520
  C       0.961646     -4.240304      2.262953
  C       1.817926     -3.938025      1.194607
  C       3.026892     -4.803769      0.910939
  C       3.868153     -5.099552      2.135428
  C       4.301807     -4.057278      2.969413
  C       5.087174     -4.318789      4.092045
  C       5.451857     -5.631259      4.407235
  C       5.021085     -6.676294      3.589182
  C       4.234552     -6.410430      2.464004
  C       1.532093     -2.804447      0.424126
  C       0.423297     -2.001278      0.706599
  C      -7.686511     -5.123932      5.145020
  C      -7.045209     -4.199667      4.107533
  C      -8.071001     -3.711303      3.048355
  C      -9.100337     -2.780817      3.629352
  C     -10.410967     -3.199264      3.901517
  C     -11.339158     -2.333732      4.478443
  C     -10.990458     -1.015006      4.801469
  C     -12.000015     -0.085562      5.439552
  C     -12.468738     -0.558814      6.800103
  C     -13.823898     -0.803531      7.052086
  C     -14.252564     -1.244522      8.307602
  C     -13.326085     -1.447065      9.331358
  C     -11.969369     -1.207019      9.090585
  C     -11.546328     -0.769841      7.835863
  C      -9.682958     -0.594189      4.530395
  C      -8.753853     -1.461911      3.954437
  C      -3.580227     -5.607381      7.255030
  C      -2.931762     -4.538674      6.366261
  C      -1.541046     -4.066139      6.882644
  C      -0.397438     -5.045427      6.827468
  C      -0.296028     -6.125825      7.716837
  C       0.749136     -7.046247      7.613879
  C       1.736382     -6.915715      6.629539
  C       2.874820     -7.898038      6.533537
  C       4.187750     -7.438408      7.146463
  C       5.335586     -8.227344      6.975601
  C       6.564995     -7.830864      7.500285
  C       6.669425     -6.631290      8.212181
  C       5.532737     -5.843286      8.395803
  C       4.301962     -6.244906      7.867825
  C       1.659318     -5.816983      5.762309
  C       0.613542     -4.900938      5.865245
  H      -3.984308     -2.047266     -0.462258
  H      -2.209672     -2.144717     -0.590961
  H      -2.984895     -0.600621     -0.192785
  H      -3.757406     -1.369756      1.947356
  H      -1.486893     -0.427647      1.782460
  H      -1.798654     -1.471000      3.189255
  H      -0.784620     -3.668517      3.396697
  H       1.175270     -5.107209      2.892499
  H       3.648469     -4.302465      0.150581
  H       2.707501     -5.759858      0.463382
  H       4.007466     -3.031002      2.737809
  H       5.410965     -3.495455      4.731645
  H       6.052250     -5.839884      5.293690
  H       5.291698     -7.705389      3.833702
  H       3.895797     -7.233820      1.829838
  H       2.196190     -2.539044     -0.402777
  H       0.229362     -1.115983      0.095773
  H      -6.945115     -5.424383      5.899513
  H      -8.510420     -4.606739      5.656803
  H      -8.099827     -6.033315      4.683383
  H      -6.688041     -3.302908      4.632829
  H      -7.497294     -3.191578      2.265202
  H      -8.568572     -4.574313      2.578814
  H     -10.706761     -4.222588      3.656385
  H     -12.351693     -2.687192      4.688953
  H     -11.551017      0.916460      5.532636
  H     -12.876675      0.022329      4.781141
  H     -14.552185     -0.646104      6.252583
  H     -15.313641     -1.431312      8.483944
  H     -13.657165     -1.791757     10.312497
  H     -11.237560     -1.363585      9.885473
  H     -10.483708     -0.596753      7.649321
  H      -9.389622      0.430980      4.770730
  H      -7.738121     -1.110612      3.752534
  H      -4.601770     -5.811047      6.902996
  H      -3.024046     -6.555363      7.256905
  H      -3.635623     -5.256554      8.296395
  H      -3.562728     -3.640731      6.433022
  H      -1.272654     -3.170725      6.301860
  H      -1.692398     -3.737260      7.924776
  H      -1.040689     -6.251056      8.505582
  H       0.802733     -7.881557      8.317168
  H       3.062596     -8.137290      5.473450
  H       2.578384     -8.845836      7.013161
  H       5.262467     -9.161384      6.411918
  H       7.447532     -8.455532      7.348868
  H       7.631568     -6.315555      8.619142
  H       5.601450     -4.905443      8.950476
  H       3.421827     -5.614970      8.004838
  H       2.434519     -5.670610      5.005490
  H       0.574129     -4.051177      5.180878
  N      -4.224647     -2.292791      4.260482
  H      -4.742805     -1.407728      4.167683
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.429986922954
  N      -3.254719     -3.371544      1.812454
  C      -2.856357     -4.374163      0.830232
  C      -2.594933     -5.709713      1.507531
  N      -3.636007     -5.979799      2.515228
  C      -4.920244     -6.384103      1.906935
  C      -6.062474     -6.080613      2.863817
  N      -5.860420     -4.763881      3.459897
  Mo     -4.056544     -3.949012      3.582991
  N      -2.958769     -4.889375      4.935454
  C      -2.290551     -6.138541      4.555787
  C      -3.169209     -6.903601      3.573579
  H      -2.101178     -6.778063      5.431437
  H      -1.298647     -5.939802      4.112672
  H      -4.055004     -7.276429      4.106454
  H      -2.638332     -7.769708      3.134225
  H      -7.012942     -6.138441      2.302612
  H      -6.121901     -6.862860      3.647120
  H      -5.045148     -5.783728      0.995397
  H      -4.909001     -7.451938      1.617611
  H      -1.923674     -4.084175      0.318355
  H      -3.620857     -4.492735      0.033948
  H      -1.633999     -5.655693      2.035077
  H      -2.537338     -6.531509      0.768352
  C      -3.007473     -1.689228     -0.043972
  C      -2.950664     -1.976433      1.459986
  C      -1.615745     -1.478926      2.094011
  C      -0.411149     -2.312473      1.769812
  C      -0.123472     -3.450482      2.542021
  C       0.967524     -4.264661      2.252736
  C       1.829206     -3.963336      1.188366
  C       3.034265     -4.834856      0.906789
  C       3.877262     -5.125942      2.131471
  C       4.312462     -4.081279      2.961637
  C       5.098278     -4.339957      4.084743
  C       5.461645     -5.651796      4.404337
  C       5.029404     -6.699060      3.590025
  C       4.242665     -6.436023      2.464302
  C       1.553011     -2.824974      0.421532
  C       0.448233     -2.015849      0.703687
  C      -7.687758     -5.103228      5.142515
  C      -7.045270     -4.178588      4.105761
  C      -8.071473     -3.685212      3.049288
  C      -9.105191     -2.763530      3.636678
  C     -10.414450     -3.189492      3.903635
  C     -11.346649     -2.332590      4.487060
  C     -11.003654     -1.015162      4.821301
  C     -12.017665     -0.094786      5.465492
  C     -12.491242     -0.583186      6.818852
  C     -13.847041     -0.831999      7.063183
  C     -14.279985     -1.286280      8.312493
  C     -13.357181     -1.498241      9.337656
  C     -11.999825     -1.254281      9.104502
  C     -11.572510     -0.803872      7.855941
  C      -9.697663     -0.586731      4.554925
  C      -8.764436     -1.445917      3.972987
  C      -3.579033     -5.569159      7.254140
  C      -2.927027     -4.510278      6.356556
  C      -1.532130     -4.041909      6.865365
  C      -0.392498     -5.026398      6.814872
  C      -0.296160     -6.104233      7.708102
  C       0.746228     -7.028295      7.610594
  C       1.736323     -6.904122      6.628067
  C       2.871833     -7.890168      6.538037
  C       4.184538     -7.433114      7.153151
  C       5.329263     -8.227796      6.988565
  C       6.559537     -7.834032      7.513542
  C       6.668020     -6.631353      8.219385
  C       5.534080     -5.837706      8.397121
  C       4.302719     -6.236775      7.869045
  C       1.664181     -5.807996      5.757383
  C       0.620948     -4.888341      5.854540
  H      -3.953422     -2.046558     -0.475725
  H      -2.178706     -2.151673     -0.597979
  H      -2.948631     -0.603381     -0.206411
  H      -3.731565     -1.361981      1.933037
  H      -1.455921     -0.434680      1.779702
  H      -1.776918     -1.480519      3.182538
  H      -0.778532     -3.685538      3.383206
  H       1.173504     -5.134812      2.880363
  H       3.655908     -4.341135      0.141532
  H       2.710141     -5.792642      0.466475
  H       4.018950     -3.055456      2.727000
  H       5.423237     -3.514885      4.721483
  H       6.061378     -5.857983      5.291798
  H       5.298525     -7.727781      3.837832
  H       3.902908     -7.261207      1.832994
  H       2.221669     -2.560640     -0.402008
  H       0.262044     -1.126790      0.095923
  H      -6.942654     -5.418020      5.887467
  H      -8.500179     -4.580398      5.666604
  H      -8.116994     -6.004117      4.678681
  H      -6.684930     -3.283996      4.632446
  H      -7.498919     -3.156743      2.271108
  H      -8.564901     -4.546479      2.572293
  H     -10.705844     -4.211902      3.649633
  H     -12.358003     -2.691669      4.693634
  H     -11.570875      0.906990      5.571181
  H     -12.891626      0.018956      4.804421
  H     -14.572419     -0.667203      6.262524
  H     -15.341495     -1.476115      8.482859
  H     -13.691638     -1.853238     10.313963
  H     -11.270852     -1.418113      9.900537
  H     -10.509424     -0.627480      7.675223
  H      -9.408889      0.437678      4.803865
  H      -7.750192     -1.088702      3.774147
  H      -4.603703     -5.766993      6.907894
  H      -3.030482     -6.521481      7.259558
  H      -3.627280     -5.211335      8.293500
  H      -3.551978     -3.607802      6.418873
  H      -1.260948     -3.151958      6.277532
  H      -1.678936     -3.704772      7.905596
  H      -1.042336     -6.224368      8.496202
  H       0.795857     -7.860774      8.317542
  H       3.063705     -8.131080      5.478984
  H       2.570690     -8.836515      7.017395
  H       5.253370     -9.164346      6.429413
  H       7.439447     -8.463522      7.366824
  H       7.630764     -6.317618      8.626435
  H       5.605780     -4.897434      8.947296
  H       3.424883     -5.602702      8.001933
  H       2.441773     -5.666033      5.002134
  H       0.587010     -4.041523      5.166418
  N      -4.226392     -2.275268      4.243128
  H      -4.743771     -1.390729      4.140780
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.429996159779
  N      -3.249614     -3.371716      1.807338
  C      -2.855466     -4.377157      0.826638
  C      -2.598297     -5.712600      1.505881
  N      -3.639471     -5.977644      2.514753
  C      -4.924760     -6.380123      1.907473
  C      -6.066581     -6.072546      2.863638
  N      -5.861728     -4.755769      3.458304
  Mo     -4.056409     -3.943062      3.577218
  N      -2.958803     -4.881219      4.931036
  C      -2.293905     -6.133612      4.555220
  C      -3.174735     -6.899312      3.575672
  H      -2.105966     -6.770276      5.433156
  H      -1.301754     -5.938484      4.111062
  H      -4.061402     -7.268722      4.109474
  H      -2.645667     -7.767970      3.139088
  H      -7.016748     -6.128934      2.301666
  H      -6.128685     -6.853884      3.647669
  H      -5.048136     -5.781089      0.994829
  H      -4.915843     -7.448438      1.619799
  H      -1.921798     -4.091877      0.313829
  H      -3.620606     -4.494167      0.030722
  H      -1.636393     -5.661238      2.031939
  H      -2.544346     -6.535692      0.767878
  C      -2.994972     -1.693733     -0.052206
  C      -2.941611     -1.977991      1.452461
  C      -1.606634     -1.482588      2.088072
  C      -0.403233     -2.318237      1.764991
  C      -0.119768     -3.458113      2.535901
  C       0.969864     -4.274434      2.247634
  C       1.834500     -3.973374      1.185635
  C       3.038431     -4.846951      0.906203
  C       3.881088     -5.135580      2.131840
  C       4.314401     -4.090119      2.961746
  C       5.099320     -4.347462      4.085837
  C       5.463704     -5.658670      4.406641
  C       5.033328     -6.706890      3.592496
  C       4.247387     -6.445232      2.465879
  C       1.562569     -2.833119      0.420028
  C       0.459046     -2.021853      0.701160
  C      -7.688724     -5.094287      5.141124
  C      -7.044495     -4.168847      4.106085
  C      -8.069868     -3.670969      3.051122
  C      -9.105345     -2.753179      3.641826
  C     -10.414085     -3.182573      3.905973
  C     -11.348169     -2.329874      4.492561
  C     -11.007626     -1.013274      4.832671
  C     -12.023800     -0.097045      5.479469
  C     -12.501547     -0.593486      6.828431
  C     -13.858196     -0.842506      7.067692
  C     -14.294912     -1.303634      8.313184
  C     -13.375093     -1.522366      9.339591
  C     -12.016871     -1.278342      9.111497
  C     -11.585801     -0.821081      7.866726
  C      -9.702218     -0.581449      4.569001
  C      -8.767070     -1.436513      3.984114
  C      -3.576712     -5.551530      7.253286
  C      -2.923310     -4.497717      6.351072
  C      -1.525837     -4.031125      6.855052
  C      -0.388576     -5.018644      6.806767
  C      -0.294980     -6.095184      7.701973
  C       0.745945     -7.021191      7.607454
  C       1.737427     -6.900328      6.625827
  C       2.872066     -7.887393      6.538800
  C       4.183883     -7.431508      7.156420
  C       5.327415     -8.228842      6.995646
  C       6.557589     -7.836074      7.521645
  C       6.667145     -6.631813      8.224764
  C       5.534307     -5.835812      8.398883
  C       4.303071     -6.233871      7.869745
  C       1.667925     -5.805475      5.753282
  C       0.626195     -4.883869      5.847458
  H      -3.940369     -2.051316     -0.484954
  H      -2.165377     -2.157836     -0.603609
  H      -2.934978     -0.608285     -0.216924
  H      -3.721860     -1.360862      1.923068
  H      -1.444690     -0.438601      1.774058
  H      -1.769518     -1.483961      3.176374
  H      -0.777406     -3.693307      3.375003
  H       1.172562     -5.145700      2.874821
  H       3.660545     -4.356745      0.139069
  H       2.712894     -5.805776      0.469240
  H       4.019976     -3.064695      2.726479
  H       5.422743     -3.521691      4.722465
  H       6.062558     -5.863532      5.294982
  H       5.303263     -7.735171      3.841236
  H       3.909086     -7.271126      1.834727
  H       2.233504     -2.569266     -0.401803
  H       0.276203     -1.131440      0.094354
  H      -6.941731     -5.420155      5.879443
  H      -8.493167     -4.567740      5.673659
  H      -8.128994     -5.988420      4.674487
  H      -6.681913     -3.276231      4.634522
  H      -7.497253     -3.138203      2.275927
  H      -8.562247     -4.530367      2.569676
  H     -10.703432     -4.204359      3.647191
  H     -12.359032     -2.691567      4.696927
  H     -11.577466      0.904101      5.592693
  H     -12.895703      0.020547      4.816359
  H     -14.581248     -0.672501      6.266016
  H     -15.357046     -1.493525      8.479572
  H     -13.712519     -1.882748     10.312901
  H     -11.290214     -1.447492      9.908540
  H     -10.522105     -0.644407      7.689874
  H      -9.415528      0.442421      4.822534
  H      -7.753400     -1.076632      3.787136
  H      -4.602786     -5.746751      6.909504
  H      -3.031832     -6.505877      7.260664
  H      -3.621978     -5.190137      8.291532
  H      -3.545553     -3.593283      6.411815
  H      -1.253660     -3.144703      6.262383
  H      -1.669326     -3.688616      7.894011
  H      -1.042423     -6.212141      8.489312
  H       0.793379     -7.852661      8.315733
  H       3.067207     -8.127083      5.479992
  H       2.569528     -8.834183      7.016328
  H       5.250979     -9.166486      6.438411
  H       7.436402     -8.467752      7.377805
  H       7.629774     -6.318723      8.632573
  H       5.606810     -4.894356      8.946936
  H       3.426015     -5.598133      7.999924
  H       2.447085     -5.666508      4.999029
  H       0.595355     -4.038644      5.157264
  N      -4.227489     -2.267732      4.233741
  H      -4.745443     -1.383896      4.128424
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.430001786299
  N      -3.246572     -3.372357      1.803066
  C      -2.853572     -4.379709      0.824082
  C      -2.598681     -5.714536      1.505435
  N      -3.640255     -5.976117      2.514758
  C      -4.925952     -6.378102      1.907948
  C      -6.067731     -6.067885      2.863445
  N      -5.861415     -4.751036      3.457416
  Mo     -4.055608     -3.939232      3.573207
  N      -2.958039     -4.875537      4.928574
  C      -2.295340     -6.130112      4.555935
  C      -3.177213     -6.896118      3.577745
  H      -2.109382     -6.765246      5.435370
  H      -1.302526     -5.938005      4.111909
  H      -4.064769     -7.262895      4.111883
  H      -2.649316     -7.766678      3.143451
  H      -7.017613     -6.123497      2.300835
  H      -6.131438     -6.848479      3.648077
  H      -5.048639     -5.780354      0.994357
  H      -4.917615     -7.446846      1.621912
  H      -1.919096     -4.096960      0.311267
  H      -3.618411     -4.496644      0.027854
  H      -1.636325     -5.664465      2.030839
  H      -2.546681     -6.538856      0.768641
  C      -2.989146     -1.697994     -0.059641
  C      -2.937411     -1.979425      1.445644
  C      -1.602713     -1.483664      2.081572
  C      -0.399354     -2.319895      1.760145
  C      -0.117704     -3.460244      2.530871
  C       0.971849     -4.277170      2.243750
  C       1.838121     -3.976244      1.183119
  C       3.041858     -4.850532      0.905135
  C       3.882975     -5.139392      2.131800
  C       4.315065     -4.094357      2.962662
  C       5.098668     -4.352100      4.087580
  C       5.462993     -5.663287      4.408203
  C       5.033760     -6.711298      3.593041
  C       4.249033     -6.449275      2.465671
  C       1.567982     -2.835415      0.417635
  C       0.464670     -2.023560      0.697650
  C      -7.688226     -5.090663      5.139893
  C      -7.043014     -4.163757      4.106806
  C      -8.067677     -3.662530      3.053036
  C      -9.104285     -2.747190      3.645787
  C     -10.412499     -3.179065      3.908717
  C     -11.347929     -2.329076      4.497026
  C     -11.009235     -1.012735      4.840149
  C     -12.027082     -0.099147      5.488141
  C     -12.507153     -0.600281      6.834608
  C     -13.864219     -0.849952      7.070753
  C     -14.303092     -1.315186      8.313963
  C     -13.385064     -1.537441      9.341200
  C     -12.026413     -1.292830      9.116221
  C     -11.593198     -0.831450      7.873716
  C      -9.704364     -0.578530      4.577872
  C      -8.767848     -1.430960      3.991280
  C      -3.574602     -5.538171      7.253519
  C      -2.920264     -4.488213      6.347667
  C      -1.521096     -4.022538      6.848242
  C      -0.386002     -5.012709      6.802173
  C      -0.294494     -6.087379      7.699883
  C       0.744703     -7.015565      7.607719
  C       1.736415     -6.898774      6.625862
  C       2.869758     -7.887350      6.540927
  C       4.181593     -7.432862      7.159537
  C       5.324107     -8.232173      7.000498
  C       6.554399     -7.840589      7.527023
  C       6.665068     -6.635640      8.228986
  C       5.533334     -5.837874      8.401352
  C       4.301850     -6.234681      7.871619
  C       1.669038     -5.805726      5.750732
  C       0.629120     -4.881949      5.842668
  H      -3.933932     -2.056537     -0.492916
  H      -2.158656     -2.162875     -0.609063
  H      -2.929213     -0.612862     -0.226498
  H      -3.717744     -1.361081      1.914468
  H      -1.440467     -0.440161      1.766077
  H      -1.766580     -1.483293      3.169738
  H      -0.776879     -3.695957      3.368626
  H       1.173346     -5.148736      2.870919
  H       3.664964     -4.361130      0.138308
  H       2.716172     -5.809428      0.468415
  H       4.020672     -3.068862      2.727643
  H       5.421064     -3.526543      4.725023
  H       6.061001     -5.868248      5.297081
  H       5.303807     -7.739541      3.841790
  H       3.911558     -7.274936      1.833792
  H       2.240031     -2.571827     -0.403367
  H       0.283182     -1.132819      0.090914
  H      -6.939996     -5.424597      5.873357
  H      -8.487364     -4.562173      5.678427
  H      -8.135734     -5.979781      4.670524
  H      -6.679140     -3.272768      4.637072
  H      -7.494879     -3.127105      2.279841
  H      -8.559605     -4.520520      2.568563
  H     -10.700189     -4.200674      3.647408
  H     -12.358304     -2.692674      4.700390
  H     -11.581496      0.901813      5.605674
  H     -12.897861      0.019920      4.823845
  H     -14.585895     -0.677305      6.268400
  H     -15.365534     -1.505503      8.477896
  H     -13.724178     -1.901088     10.312706
  H     -11.301157     -1.464781      9.913939
  H     -10.529200     -0.654205      7.699240
  H      -9.419265      0.445163      4.833908
  H      -7.754600     -1.069275      3.795405
  H      -4.601178     -5.732815      6.910742
  H      -3.031367     -6.493404      7.263378
  H      -3.619050     -5.173638      8.290678
  H      -3.541085     -3.582729      6.406987
  H      -1.247991     -3.139226      6.251392
  H      -1.662238     -3.675270      7.885930
  H      -1.042569     -6.200486      8.487150
  H       0.790549     -7.845880      8.317448
  H       3.066003     -8.127281      5.482338
  H       2.566233     -8.833891      7.018322
  H       5.246929     -9.170251      6.444115
  H       7.432302     -8.473838      7.384578
  H       7.627785     -6.323400      8.637246
  H       5.606755     -4.895914      8.948424
  H       3.425516     -5.597660      8.000327
  H       2.448827     -5.670638      4.996427
  H       0.600152     -4.038464      5.150228
  N      -4.228195     -2.262635      4.226277
  H      -4.747176     -1.379620      4.119211
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.430005454068
  N      -3.244807     -3.373144      1.798619
  C      -2.852472     -4.381579      0.820536
  C      -2.599188     -5.716084      1.503127
  N      -3.641207     -5.975339      2.512553
  C      -4.927235     -6.376648      1.905908
  C      -6.068885     -6.064826      2.861084
  N      -5.861421     -4.748187      3.455244
  Mo     -4.055227     -3.937337      3.569080
  N      -2.958167     -4.873235      4.925364
  C      -2.297110     -6.129114      4.554536
  C      -3.179557     -6.894777      3.576622
  H      -2.113080     -6.763883      5.434658
  H      -1.303565     -5.939232      4.111184
  H      -4.067840     -7.259761      4.110788
  H      -2.652635     -7.766525      3.143499
  H      -7.018670     -6.119538      2.298209
  H      -6.133553     -6.845103      3.645934
  H      -5.049492     -5.779444      0.991898
  H      -4.919293     -7.445606      1.620743
  H      -1.917470     -4.100217      0.307888
  H      -3.617053     -4.498389      0.024042
  H      -1.636680     -5.667167      2.028366
  H      -2.548541     -6.541145      0.767046
  C      -2.985327     -1.700699     -0.065733
  C      -2.934481     -1.980742      1.439855
  C      -1.599664     -1.485236      2.075725
  C      -0.396579     -2.322408      1.755917
  C      -0.116592     -3.462880      2.526993
  C       0.972937     -4.280404      2.241292
  C       1.840883     -3.979889      1.181947
  C       3.044938     -4.854440      0.906131
  C       3.884541     -5.142022      2.134159
  C       4.314279     -4.096196      2.965159
  C       5.096674     -4.352546      4.091233
  C       5.462154     -5.663110      4.412829
  C       5.035219     -6.712010      3.597499
  C       4.251627     -6.451417      2.469040
  C       1.572308     -2.838950      0.416029
  C       0.469069     -2.026567      0.694541
  C      -7.687847     -5.089772      5.137681
  C      -7.042191     -4.161138      4.106455
  C      -8.066532     -3.656935      3.054004
  C      -9.103530     -2.743239      3.648635
  C     -10.411126     -3.176809      3.912022
  C     -11.347028     -2.328499      4.501910
  C     -11.009386     -1.012185      4.846312
  C     -12.027956     -0.100293      5.495610
  C     -12.507983     -0.604051      6.841168
  C     -13.864852     -0.855736      7.076309
  C     -14.303719     -1.323417      8.318607
  C     -13.385896     -1.546131      9.345919
  C     -12.027433     -1.299521      9.121935
  C     -11.594227     -0.835696      7.880336
  C      -9.705122     -0.576373      4.583822
  C      -8.768113     -1.427176      3.995576
  C      -3.575163     -5.531872      7.251456
  C      -2.920044     -4.483816      6.343915
  C      -1.520559     -4.018302      6.843729
  C      -0.386191     -5.009313      6.798557
  C      -0.295324     -6.083420      7.697018
  C       0.743369     -7.012246      7.605537
  C       1.735069     -6.896607      6.623593
  C       2.868352     -7.885225      6.539189
  C       4.179141     -7.431979      7.161067
  C       5.321348     -8.232375      7.004833
  C       6.550706     -7.841648      7.534037
  C       6.660708     -6.636548      8.235976
  C       5.529366     -5.837826      8.405560
  C       4.298667     -6.233696      7.873047
  C       1.668375     -5.804120      5.747586
  C       0.629018     -4.879719      5.838933
  H      -3.929905     -2.059127     -0.499540
  H      -2.154510     -2.166342     -0.614042
  H      -2.924882     -0.615740     -0.233580
  H      -3.714591     -1.361461      1.907789
  H      -1.436813     -0.442305      1.758594
  H      -1.763956     -1.482921      3.163821
  H      -0.776937     -3.698497      3.363849
  H       1.173319     -5.152120      2.868620
  H       3.668883     -4.365606      0.139633
  H       2.719942     -5.813843      0.469998
  H       4.018938     -3.071150      2.729376
  H       5.417135     -3.526334      4.728812
  H       6.059388     -5.866941      5.302493
  H       5.306304     -7.739741      3.847198
  H       3.915799     -7.277736      1.837149
  H       2.245553     -2.575693     -0.404105
  H       0.288829     -1.135731      0.087571
  H      -6.938909     -5.429011      5.867977
  H      -8.483937     -4.560603      5.680040
  H      -8.139514     -5.975575      4.666013
  H      -6.677265     -3.271675      4.638570
  H      -7.493559     -3.119581      2.282300
  H      -8.558318     -4.513709      2.567191
  H     -10.697802     -4.198433      3.649658
  H     -12.356875     -2.693372      4.705595
  H     -11.583101      0.900752      5.615002
  H     -12.898750      0.019024      4.831400
  H     -14.586391     -0.682772      6.273900
  H     -15.366014     -1.515237      8.481757
  H     -13.724994     -1.911706     10.316707
  H     -11.302357     -1.471830      9.919738
  H     -10.530367     -0.656856      7.706624
  H      -9.420942      0.447282      4.841016
  H      -7.755272     -1.064351      3.799681
  H      -4.601543     -5.727140      6.908410
  H      -3.032008     -6.487132      7.263481
  H      -3.620378     -5.165361      8.287872
  H      -3.540622     -3.578096      6.402143
  H      -1.247032     -3.136083      6.245456
  H      -1.661175     -3.669281      7.880882
  H      -1.043713     -6.195175      8.484159
  H       0.788805     -7.842372      8.315508
  H       3.066276     -8.123327      5.480499
  H       2.564391     -8.832650      7.014595
  H       5.244695     -9.170525      6.448507
  H       7.428387     -8.475696      7.393819
  H       7.622728     -6.324980      8.646406
  H       5.602299     -4.895792      8.952578
  H       3.422577     -5.595890      7.999379
  H       2.448455     -5.670479      4.993337
  H       0.600361     -4.036690      5.145898
  N      -4.228172     -2.259837      4.219597
  H      -4.746976     -1.377005      4.109955
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655512-rc8t/orca E -6457.430006480216
  N      -3.244111     -3.373825      1.796583
  C      -2.850450     -4.382801      0.819572
  C      -2.597548     -5.716740      1.503448
  N      -3.640034     -5.974866      2.512698
  C      -4.926020     -6.376231      1.905888
  C      -6.067855     -6.063699      2.860605
  N      -5.859908     -4.747179      3.455058
  Mo     -4.053904     -3.936451      3.567849
  N      -2.957267     -4.872079      4.925182
  C      -2.296718     -6.128324      4.555339
  C      -3.179165     -6.893993      3.577390
  H      -2.113751     -6.763164      5.435684
  H      -1.302701     -5.939520      4.112565
  H      -4.067838     -7.258058      4.111537
  H      -2.652672     -7.766294      3.144868
  H      -7.017453     -6.117751      2.297367
  H      -6.133256     -6.843812      3.645544
  H      -5.048028     -5.779461      0.991561
  H      -4.917930     -7.445348      1.621395
  H      -1.915055     -4.101415      0.307636
  H      -3.614199     -4.500440      0.022412
  H      -1.635196     -5.667881      2.028990
  H      -2.547024     -6.542457      0.768076
  C      -2.986247     -1.703060     -0.069576
  C      -2.935085     -1.981468      1.436283
  C      -1.600502     -1.484257      2.071338
  C      -0.397000     -2.321339      1.753001
  C      -0.116622     -3.460839      2.525352
  C       0.973232     -4.278277      2.240446
  C       1.840988     -3.978728      1.180680
  C       3.045078     -4.853421      0.905223
  C       3.884040     -5.141597      2.133515
  C       4.314151     -4.095855      2.964446
  C       5.096139     -4.352403      4.090753
  C       5.460880     -5.663100      4.412576
  C       5.033629     -6.711911      3.597249
  C       4.250410     -6.451133      2.468610
  C       1.572075     -2.838630      0.413605
  C       0.468632     -2.026343      0.691315
  C      -7.687688     -5.089855      5.135879
  C      -7.040714     -4.160146      4.106435
  C      -8.063837     -3.653919      3.053884
  C      -9.101468     -2.741245      3.648890
  C     -10.408565     -3.176114      3.912757
  C     -11.344969     -2.328836      4.503240
  C     -11.008326     -1.012292      4.847853
  C     -12.027568     -0.101578      5.497732
  C     -12.506993     -0.606377      6.843154
  C     -13.863753     -0.858459      7.078538
  C     -14.302154     -1.327039      8.320661
  C     -13.383975     -1.550277      9.347542
  C     -12.025623     -1.303285      9.123296
  C     -11.592885     -0.838553      7.881871
  C      -9.704586     -0.575217      4.585002
  C      -8.767044     -1.425017      3.996071
  C      -3.575884     -5.528774      7.251381
  C      -2.919830     -4.481578      6.343401
  C      -1.520520     -4.016395      6.843693
  C      -0.386779     -5.008077      6.799302
  C      -0.296433     -6.081485      7.698637
  C       0.741625     -7.011052      7.607630
  C       1.732996     -6.896882      6.625241
  C       2.865724     -7.886186      6.541183
  C       4.176747     -7.433347      7.163044
  C       5.319105     -8.233341      7.005828
  C       6.548374     -7.842915      7.535375
  C       6.658124     -6.638555      8.238650
  C       5.526721     -5.840214      8.409130
  C       4.296016     -6.235730      7.876211
  C       1.666864     -5.805126      5.748195
  C       0.628198     -4.879960      5.839182
  H      -3.930542     -2.062340     -0.503283
  H      -2.155050     -2.168778     -0.617268
  H      -2.926433     -0.618231     -0.238519
  H      -3.715646     -1.362394      1.903673
  H      -1.438259     -0.441881      1.752021
  H      -1.764696     -1.479753      3.159436
  H      -0.776707     -3.696001      3.362554
  H       1.174085     -5.149382      2.868470
  H       3.669458     -4.364120      0.139378
  H       2.720303     -5.812585      0.468393
  H       4.019425     -3.070700      2.728387
  H       5.416817     -3.526247      4.728294
  H       6.057910     -5.867150      5.302338
  H       5.304247     -7.739673      3.847300
  H       3.914215     -7.277361      1.836796
  H       2.245133     -2.576009     -0.406891
  H       0.287979     -1.136248      0.083383
  H      -6.939010     -5.432753      5.864711
  H      -8.482159     -4.560076      5.679992
  H      -8.141852     -5.973379      4.662332
  H      -6.675466     -3.271738      4.640109
  H      -7.489926     -3.115331      2.283755
  H      -8.555010     -4.509912      2.565049
  H     -10.694292     -4.197962      3.650223
  H     -12.354391     -2.694660      4.707315
  H     -11.583624      0.899810      5.617585
  H     -12.898623      0.017155      4.833765
  H     -14.585588     -0.685121      6.276477
  H     -15.364369     -1.519145      8.483996
  H     -13.722689     -1.916572     10.318192
  H     -11.300285     -1.476019      9.920769
  H     -10.529106     -0.659439      7.707950
  H      -9.421260      0.448601      4.842474
  H      -7.754536     -1.061342      3.800054
  H      -4.601911     -5.724463      6.907548
  H      -3.032612     -6.483963      7.264777
  H      -3.622162     -5.161347      8.287423
  H      -3.540319     -3.575756      6.400808
  H      -1.246282     -3.134669      6.245000
  H      -1.661383     -3.666671      7.880566
  H      -1.044873     -6.191854      8.485930
  H       0.786848     -7.840752      8.318112
  H       3.063093     -8.125254      5.482641
  H       2.561473     -8.833125      7.017443
  H       5.242561     -9.170926      6.448534
  H       7.426218     -8.476577      7.394429
  H       7.620104     -6.327237      8.649375
  H       5.599476     -4.898750      8.957150
  H       3.419842     -5.598154      8.003042
  H       2.446884     -5.673030      4.993664
  H       0.599526     -4.037358      5.145595
  N      -4.227234     -2.258708      4.217271
  H      -4.747698     -1.376632      4.109698
