125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6457.993353747910
  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      -3.969883     -1.752293      4.881506
  H      -5.125744     -2.587875      5.737194
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.014775473527
  N      -3.475616     -3.482307      2.181437
  C      -3.048843     -4.335883      1.072944
  C      -2.705445     -5.734692      1.587964
  N      -3.662643     -6.147533      2.634714
  C      -4.951299     -6.586519      2.056723
  C      -6.066915     -6.403598      3.084650
  N      -5.900942     -5.112053      3.749126
  Mo     -4.065891     -4.414652      3.819189
  N      -2.819008     -5.279431      5.090341
  C      -2.158742     -6.472422      4.552400
  C      -3.086903     -7.160111      3.546719
  H      -1.900006     -7.203613      5.334070
  H      -1.205906     -6.214085      4.053055
  H      -3.917626     -7.610019      4.107190
  H      -2.562685     -7.955779      2.985744
  H      -7.030542     -6.475846      2.551610
  H      -6.051395     -7.238767      3.814247
  H      -5.167904     -5.930501      1.202810
  H      -4.894456     -7.630197      1.697735
  H      -2.147893     -3.946874      0.571004
  H      -3.835919     -4.403459      0.292727
  H      -1.709922     -5.689617      2.048435
  H      -2.675845     -6.467528      0.761416
  C      -3.520731     -1.583494      0.529423
  C      -3.327949     -2.049093      1.980955
  C      -1.978420     -1.486688      2.566777
  C      -0.756476     -2.221394      2.096732
  C      -0.346022     -3.384957      2.760691
  C       0.738092     -4.125401      2.296496
  C       1.463627     -3.715120      1.176277
  C       2.666033     -4.499503      0.694690
  C       3.956378     -3.749933      0.959670
  C       4.743380     -3.268861     -0.089851
  C       5.916313     -2.557676      0.165107
  C       6.317396     -2.318579      1.477549
  C       5.539205     -2.795499      2.533150
  C       4.368777     -3.503481      2.274822
  C       1.076772     -2.535296      0.531213
  C      -0.017059     -1.801806      0.983095
  C      -7.953802     -5.407962      5.148868
  C      -7.125971     -4.500485      4.224055
  C      -8.003740     -3.953070      3.050711
  C      -8.946655     -2.881115      3.516052
  C     -10.289741     -3.155569      3.801822
  C     -11.138153     -2.164081      4.285250
  C     -10.672249     -0.862564      4.499784
  C     -11.603429      0.204784      5.039969
  C     -12.166112     -0.171677      6.394642
  C     -13.531031     -0.412283      6.572479
  C     -14.034824     -0.780082      7.820599
  C     -13.176230     -0.911645      8.909614
  C     -11.811288     -0.673283      8.743083
  C     -11.312240     -0.307912      7.495948
  C      -9.333417     -0.583796      4.211403
  C      -8.485142     -1.576774      3.726459
  C      -3.262857     -6.134534      7.387713
  C      -2.658336     -5.022144      6.510005
  C      -1.213615     -4.617287      6.967417
  C      -0.137138     -5.669935      6.952381
  C      -0.035310     -6.637279      7.962436
  C       0.960903     -7.608660      7.930660
  C       1.902126     -7.642057      6.895809
  C       2.996717     -8.690115      6.886591
  C       3.956084     -8.500002      8.043878
  C       4.043603     -9.437137      9.076701
  C       4.914736     -9.239129     10.148446
  C       5.711740     -8.097769     10.199683
  C       5.632319     -7.155923      9.173075
  C       4.760792     -7.356050      8.106350
  C       1.826686     -6.658200      5.907017
  C       0.828782     -5.687215      5.941161
  H      -4.452222     -1.993022      0.115871
  H      -2.687111     -1.891502     -0.114554
  H      -3.587033     -0.488866      0.504627
  H      -4.121237     -1.564605      2.574201
  H      -1.912519     -0.421110      2.304367
  H      -2.041681     -1.575182      3.660675
  H      -0.909055     -3.715409      3.635716
  H       1.031710     -5.042886      2.811102
  H       2.574138     -4.695962     -0.383074
  H       2.691014     -5.469199      1.213120
  H       4.436604     -3.453803     -1.121128
  H       6.519149     -2.189539     -0.666100
  H       7.233948     -1.763169      1.678716
  H       5.846755     -2.612929      3.563615
  H       3.759181     -3.866952      3.104313
  H       1.641332     -2.189134     -0.336798
  H      -0.306148     -0.888678      0.459432
  H      -7.323327     -5.786490      5.964971
  H      -8.785670     -4.839814      5.582784
  H      -8.368735     -6.265888      4.602414
  H      -6.823531     -3.621344      4.811374
  H      -7.309017     -3.546311      2.301252
  H      -8.568851     -4.777629      2.592460
  H     -10.676916     -4.163537      3.640358
  H     -12.180474     -2.402649      4.505344
  H     -11.054126      1.153960      5.121655
  H     -12.432837      0.359867      4.334091
  H     -14.210313     -0.309992      5.723959
  H     -15.103145     -0.964289      7.941682
  H     -13.568263     -1.198556      9.885876
  H     -11.132688     -0.774661      9.591055
  H     -10.242960     -0.129805      7.367893
  H      -8.949363      0.426447      4.366439
  H      -7.442772     -1.340423      3.501247
  H      -4.292544     -6.326606      7.056911
  H      -2.696003     -7.071656      7.319280
  H      -3.283975     -5.821862      8.439864
  H      -3.255388     -4.116163      6.700277
  H      -0.903451     -3.782850      6.321765
  H      -1.314508     -4.228454      7.992301
  H      -0.739226     -6.622454      8.795305
  H       1.019801     -8.348692      8.731176
  H       3.550311     -8.625415      5.938666
  H       2.548943     -9.692608      6.946838
  H       3.424345    -10.335584      9.042343
  H       4.970689     -9.980973     10.946197
  H       6.394125     -7.941783     11.035752
  H       6.253342     -6.259807      9.205845
  H       4.696888     -6.613212      7.309118
  H       2.565669     -6.646726      5.102735
  H       0.797749     -4.916990      5.169632
  N      -4.470980     -2.693729      4.978837
  H      -4.000687     -1.792058      4.897018
  H      -5.166718     -2.623283      5.722250
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.019594711679
  N      -3.446174     -3.446215      2.275816
  C      -3.019863     -4.306235      1.160939
  C      -2.706246     -5.710621      1.670229
  N      -3.692712     -6.126403      2.703094
  C      -4.984724     -6.557923      2.098844
  C      -6.111888     -6.372724      3.111241
  N      -5.951061     -5.075674      3.786921
  Mo     -4.113472     -4.361565      3.907183
  N      -2.879563     -5.265851      5.177228
  C      -2.211297     -6.466405      4.640246
  C      -3.127622     -7.152134      3.626628
  H      -1.963475     -7.198296      5.426941
  H      -1.248746     -6.209513      4.157845
  H      -3.970348     -7.605236      4.169015
  H      -2.600628     -7.945597      3.064445
  H      -7.069336     -6.437740      2.563756
  H      -6.115227     -7.210298      3.837642
  H      -5.177097     -5.899242      1.239400
  H      -4.923401     -7.600816      1.736872
  H      -2.100237     -3.931786      0.680191
  H      -3.791862     -4.347852      0.365250
  H      -1.720411     -5.687836      2.154447
  H      -2.669825     -6.441885      0.841917
  C      -3.394564     -1.521950      0.655939
  C      -3.229651     -2.008453      2.101770
  C      -1.861492     -1.536252      2.711421
  C      -0.664231     -2.310916      2.232878
  C      -0.314257     -3.519696      2.858153
  C       0.745989     -4.294430      2.381177
  C       1.511973     -3.877204      1.285247
  C       2.694633     -4.694841      0.801984
  C       4.021656     -4.031146      1.120437
  C       4.858575     -3.556395      0.102020
  C       6.070018     -2.924116      0.405168
  C       6.460804     -2.759928      1.736299
  C       5.632952     -3.232103      2.761858
  C       4.424450     -3.859787      2.454859
  C       1.183675     -2.656149      0.675771
  C       0.111378     -1.890155      1.138718
  C      -8.020931     -5.371055      5.160798
  C      -7.187959     -4.455419      4.253130
  C      -8.038063     -3.895575      3.070124
  C      -9.007509     -2.836699      3.520607
  C     -10.363067     -3.125099      3.748739
  C     -11.240252     -2.147007      4.219462
  C     -10.792645     -0.842668      4.477560
  C     -11.750587      0.212847      4.998814
  C     -12.375379     -0.168024      6.326918
  C     -13.751862     -0.403277      6.441610
  C     -14.317346     -0.775121      7.666964
  C     -13.509021     -0.915443      8.797567
  C     -12.132370     -0.681543      8.694834
  C     -11.572731     -0.313248      7.470201
  C      -9.441234     -0.550628      4.248325
  C      -8.562876     -1.530672      3.777698
  C      -3.279625     -6.146580      7.474056
  C      -2.718518     -5.008687      6.606620
  C      -1.282694     -4.566726      7.028292
  C      -0.164388     -5.572242      6.928873
  C       0.018323     -6.588407      7.884198
  C       1.055853     -7.514577      7.763792
  C       1.955611     -7.458558      6.687447
  C       3.095888     -8.453308      6.578903
  C       4.117579     -8.284189      7.687869
  C       4.303462     -9.272480      8.663580
  C       5.233227     -9.096758      9.695093
  C       5.992533     -7.926078      9.762117
  C       5.815888     -6.932729      8.791519
  C       4.885678     -7.111262      7.766296
  C       1.793282     -6.432006      5.748467
  C       0.756456     -5.504133      5.873401
  H      -4.346529     -1.876566      0.231038
  H      -2.575217     -1.863416      0.004884
  H      -3.403260     -0.421869      0.641870
  H      -4.000687     -1.498032      2.701338
  H      -1.743039     -0.464105      2.484213
  H      -1.940362     -1.648550      3.804270
  H      -0.900639     -3.858727      3.717445
  H       0.992153     -5.243179      2.869689
  H       2.621246     -4.849836     -0.286253
  H       2.658555     -5.687349      1.279594
  H       4.559006     -3.684458     -0.942744
  H       6.710172     -2.559775     -0.402697
  H       7.406373     -2.266962      1.975557
  H       5.931275     -3.108408      3.806318
  H       3.776359     -4.217283      3.261357
  H       1.781012     -2.300009     -0.169378
  H      -0.128041     -0.943558      0.644674
  H      -7.401726     -5.752996      5.987557
  H      -8.865980     -4.810463      5.587397
  H      -8.427481     -6.231036      4.604496
  H      -6.890253     -3.579296      4.847783
  H      -7.327256     -3.472257      2.342806
  H      -8.584124     -4.718429      2.579785
  H     -10.736085     -4.134927      3.550921
  H     -12.290740     -2.398972      4.395110
  H     -11.205781      1.164519      5.108600
  H     -12.552423      0.380237      4.261037
  H     -14.390484     -0.293038      5.559731
  H     -15.393435     -0.955084      7.736933
  H     -13.948051     -1.205157      9.755561
  H     -11.492528     -0.788645      9.574846
  H     -10.494758     -0.140955      7.392784
  H      -9.071185      0.461439      4.440248
  H      -7.509970     -1.283137      3.606965
  H      -4.312925     -6.362572      7.161581
  H      -2.691024     -7.073012      7.386702
  H      -3.288742     -5.851366      8.535100
  H      -3.332919     -4.116962      6.806992
  H      -1.028590     -3.696098      6.402587
  H      -1.362597     -4.211232      8.070141
  H      -0.654668     -6.646808      8.744336
  H       1.180736     -8.289382      8.526735
  H       3.590932     -8.321985      5.603222
  H       2.697187     -9.480067      6.610115
  H       3.713982    -10.193261      8.614709
  H       5.364149     -9.878789     10.447773
  H       6.719795     -7.786901     10.565919
  H       6.406410     -6.013763      8.836014
  H       4.745385     -6.327604      7.015359
  H       2.495905     -6.351921      4.912289
  H       0.659060     -4.698585      5.139756
  N      -4.527174     -2.650035      5.042030
  H      -4.049908     -1.752340      4.968270
  H      -5.230124     -2.575497      5.777138
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.021533271964
  N      -3.405866     -3.418842      2.220147
  C      -3.023701     -4.297015      1.103567
  C      -2.739514     -5.704148      1.614613
  N      -3.730638     -6.097122      2.653756
  C      -5.034447     -6.503703      2.056129
  C      -6.149650     -6.297785      3.073210
  N      -5.965081     -5.001257      3.742223
  Mo     -4.117615     -4.294887      3.862098
  N      -2.889861     -5.235585      5.118282
  C      -2.250445     -6.455425      4.587667
  C      -3.182327     -7.127939      3.584339
  H      -2.017370     -7.183670      5.381381
  H      -1.282181     -6.224184      4.106441
  H      -4.035440     -7.562722      4.124947
  H      -2.674989     -7.932523      3.020956
  H      -7.112927     -6.348235      2.534622
  H      -6.162486     -7.130946      3.803427
  H      -5.210328     -5.844973      1.193603
  H      -4.990233     -7.548118      1.697274
  H      -2.102092     -3.948489      0.607898
  H      -3.808845     -4.318022      0.321411
  H      -1.752477     -5.710284      2.094565
  H      -2.727598     -6.440648      0.790508
  C      -3.310434     -1.510946      0.590519
  C      -3.148248     -1.983901      2.038573
  C      -1.774350     -1.539045      2.644936
  C      -0.588560     -2.341755      2.189388
  C      -0.258771     -3.536827      2.847844
  C       0.789780     -4.342014      2.396714
  C       1.566093     -3.969155      1.291886
  C       2.736481     -4.819511      0.840979
  C       4.077266     -4.195220      1.175567
  C       4.947687     -3.762059      0.166658
  C       6.176161     -3.169986      0.483480
  C       6.550666     -3.005105      1.819409
  C       5.688912     -3.435475      2.835996
  C       4.463684     -4.022540      2.515040
  C       1.260904     -2.758149      0.650006
  C       0.198816     -1.963420      1.087563
  C      -8.007565     -5.282356      5.153201
  C      -7.188495     -4.367528      4.236533
  C      -8.048815     -3.791251      3.074148
  C      -9.041364     -2.767056      3.553964
  C     -10.394076     -3.087583      3.756342
  C     -11.293228     -2.145864      4.258892
  C     -10.871792     -0.845063      4.574068
  C     -11.849719      0.172252      5.128913
  C     -12.478094     -0.259041      6.438524
  C     -13.853082     -0.511082      6.535967
  C     -14.423972     -0.927326      7.744760
  C     -13.622286     -1.095905      8.876500
  C     -12.246845     -0.845769      8.791133
  C     -11.682214     -0.433650      7.582849
  C      -9.523293     -0.521183      4.370908
  C      -8.622063     -1.465520      3.870664
  C      -3.276586     -6.096905      7.425011
  C      -2.722933     -4.964815      6.551191
  C      -1.295673     -4.506149      6.974407
  C      -0.161754     -5.494360      6.877278
  C       0.000096     -6.543160      7.800719
  C       1.052513     -7.452811      7.684402
  C       1.989445     -7.348294      6.643774
  C       3.146349     -8.322043      6.540636
  C       4.140771     -8.175900      7.675764
  C       4.313959     -9.191505      8.625530
  C       5.220048     -9.040188      9.682024
  C       5.968870     -7.866601      9.800151
  C       5.805177     -6.845717      8.855524
  C       4.897925     -7.000046      7.805952
  C       1.847244     -6.289957      5.737307
  C       0.795412     -5.378328      5.858670
  H      -4.273683     -1.844081      0.175363
  H      -2.506522     -1.879181     -0.064650
  H      -3.289678     -0.410919      0.561327
  H      -3.906331     -1.454378      2.637191
  H      -1.630347     -0.471785      2.407319
  H      -1.862013     -1.629408      3.739218
  H      -0.849992     -3.842217      3.715785
  H       1.020075     -5.277948      2.915796
  H       2.680343     -4.988857     -0.246184
  H       2.663414     -5.806049      1.326938
  H       4.660281     -3.892405     -0.880720
  H       6.841654     -2.838065     -0.317079
  H       7.508602     -2.543710      2.069495
  H       5.973629     -3.310774      3.883562
  H       3.789281     -4.345260      3.314055
  H       1.868360     -2.432195     -0.199474
  H      -0.022664     -1.026156      0.568823
  H      -7.379350     -5.667110      5.971099
  H      -8.847897     -4.724408      5.593095
  H      -8.424368     -6.140842      4.602633
  H      -6.867545     -3.498307      4.829065
  H      -7.349218     -3.333310      2.357427
  H      -8.578598     -4.609052      2.557969
  H     -10.745818     -4.095044      3.514789
  H     -12.339311     -2.424822      4.416216
  H     -11.320723      1.128470      5.272371
  H     -12.650296      0.357131      4.393825
  H     -14.485161     -0.378126      5.653103
  H     -15.498177     -1.119639      7.800484
  H     -14.064730     -1.420175      9.821104
  H     -11.612317     -0.974055      9.671471
  H     -10.605698     -0.250376      7.518693
  H      -9.173873      0.487900      4.609249
  H      -7.571037     -1.194200      3.729940
  H      -4.312172     -6.317240      7.124719
  H      -2.689342     -7.023970      7.342034
  H      -3.277160     -5.798816      8.485468
  H      -3.344156     -4.075354      6.738163
  H      -1.051085     -3.624216      6.361092
  H      -1.384446     -4.157997      8.018538
  H      -0.704446     -6.642714      8.630903
  H       1.159806     -8.252124      8.423856
  H       3.661720     -8.158678      5.580263
  H       2.763878     -9.355428      6.530644
  H       3.732364    -10.113590      8.535441
  H       5.340487     -9.843187     10.413223
  H       6.677120     -7.746215     10.622961
  H       6.387433     -5.924886      8.939458
  H       4.767319     -6.195049      7.076772
  H       2.578172     -6.171321      4.930726
  H       0.717635     -4.547726      5.153557
  N      -4.497814     -2.576456      4.965728
  H      -3.999747     -1.690055      4.886084
  H      -5.177389     -2.490471      5.721913
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.022771873157
  N      -3.340911     -3.356611      2.199171
  C      -2.978507     -4.248960      1.092313
  C      -2.713870     -5.653946      1.614912
  N      -3.716405     -6.031258      2.646169
  C      -5.019133     -6.424572      2.044848
  C      -6.134815     -6.207918      3.055947
  N      -5.945053     -4.913363      3.717994
  Mo     -4.097661     -4.194311      3.846789
  N      -2.879466     -5.154904      5.100816
  C      -2.255180     -6.387042      4.591461
  C      -3.187849     -7.056264      3.591197
  H      -2.036174     -7.104877      5.397885
  H      -1.279452     -6.173407      4.117280
  H      -4.051980     -7.476775      4.124239
  H      -2.687593     -7.870303      3.035319
  H      -7.098642     -6.253673      2.518125
  H      -6.154266     -7.036957      3.790465
  H      -5.177745     -5.768217      1.177924
  H      -4.980214     -7.470684      1.690104
  H      -2.053691     -3.915406      0.592443
  H      -3.766776     -4.263058      0.313625
  H      -1.732058     -5.673112      2.104346
  H      -2.706159     -6.397465      0.796910
  C      -3.219296     -1.450907      0.567360
  C      -3.052441     -1.926335      2.012548
  C      -1.667762     -1.518498      2.604611
  C      -0.510882     -2.347441      2.128925
  C      -0.213205     -3.559530      2.766538
  C       0.813734     -4.384066      2.303883
  C       1.596178     -4.017253      1.202649
  C       2.747108     -4.887000      0.745489
  C       4.100131     -4.322044      1.126428
  C       5.005422     -3.888837      0.150155
  C       6.247986     -3.356040      0.509561
  C       6.601927     -3.251433      1.856070
  C       5.705028     -3.681576      2.840533
  C       4.465925     -4.209112      2.477174
  C       1.317742     -2.793083      0.575849
  C       0.278140     -1.978633      1.026194
  C      -7.964782     -5.197082      5.158123
  C      -7.161670     -4.279608      4.233018
  C      -8.033444     -3.699634      3.085588
  C      -9.058428     -2.718929      3.586253
  C     -10.404135     -3.080027      3.757446
  C     -11.333284     -2.181312      4.280605
  C     -10.950396     -0.882909      4.646908
  C     -11.958526      0.088664      5.223744
  C     -12.588431     -0.396815      6.511672
  C     -13.958032     -0.678534      6.588038
  C     -14.531247     -1.142648      7.776859
  C     -13.737266     -1.330518      8.909770
  C     -12.367158     -1.051783      8.845423
  C     -11.800199     -0.591975      7.656876
  C      -9.608933     -0.518636      4.474693
  C      -8.677298     -1.420472      3.955337
  C      -3.276611     -5.934727      7.436945
  C      -2.701482     -4.844387      6.528034
  C      -1.264090     -4.406425      6.932090
  C      -0.156158     -5.425337      6.858062
  C      -0.024632     -6.456646      7.804759
  C       1.003195     -7.394726      7.714192
  C       1.942739     -7.341997      6.673575
  C       3.075313     -8.343571      6.598251
  C       4.088729     -8.174434      7.710842
  C       4.252776     -9.153993      8.698016
  C       5.178685     -8.982837      9.732577
  C       5.956816     -7.825150      9.791073
  C       5.802261     -6.840024      8.809030
  C       4.875228     -7.013993      7.781494
  C       1.827657     -6.305570      5.740151
  C       0.802490     -5.362443      5.837797
  H      -4.195280     -1.758108      0.165111
  H      -2.435554     -1.839795     -0.098591
  H      -3.168959     -0.352341      0.532666
  H      -3.795144     -1.383663      2.618877
  H      -1.497562     -0.452884      2.377752
  H      -1.746459     -1.612088      3.699006
  H      -0.808921     -3.862247      3.631099
  H       1.024302     -5.326853      2.816204
  H       2.708344     -5.021093     -0.346899
  H       2.633677     -5.886829      1.194598
  H       4.733323     -3.973157     -0.905068
  H       6.940389     -3.023229     -0.266231
  H       7.570805     -2.836591      2.139475
  H       5.973271     -3.603717      3.896065
  H       3.764383     -4.530641      3.251686
  H       1.930099     -2.470676     -0.270396
  H       0.079557     -1.029782      0.520956
  H      -7.327417     -5.577863      5.969479
  H      -8.805176     -4.647398      5.606839
  H      -8.383032     -6.057818      4.614033
  H      -6.827481     -3.413008      4.822142
  H      -7.347048     -3.203683      2.382234
  H      -8.536396     -4.517667      2.544641
  H     -10.725298     -4.086622      3.476650
  H     -12.372219     -2.493437      4.415219
  H     -11.455767      1.053115      5.400519
  H     -12.756507      0.279848      4.487978
  H     -14.583201     -0.530375      5.703749
  H     -15.601050     -1.357361      7.815761
  H     -14.181233     -1.692175      9.838942
  H     -11.738673     -1.194546      9.726780
  H     -10.727681     -0.387253      7.608564
  H      -9.289689      0.489489      4.752540
  H      -7.632243     -1.117575      3.843724
  H      -4.321365     -6.134904      7.157752
  H      -2.719267     -6.880133      7.377031
  H      -3.255555     -5.610124      8.488821
  H      -3.305179     -3.936851      6.681804
  H      -1.001122     -3.544861      6.298968
  H      -1.337922     -4.028672      7.966992
  H      -0.730779     -6.516968      8.635695
  H       1.088889     -8.175546      8.474699
  H       3.579969     -8.233510      5.624946
  H       2.672513     -9.368208      6.634395
  H       3.647811    -10.063213      8.653426
  H       5.291382     -9.757939     10.493199
  H       6.680547     -7.689188     10.596649
  H       6.407569     -5.932101      8.846046
  H       4.752196     -6.236502      7.023105
  H       2.559651     -6.228670      4.930547
  H       0.746659     -4.553618      5.108300
  N      -4.470201     -2.466643      4.907450
  H      -3.958324     -1.588090      4.822261
  H      -5.137057     -2.370069      5.674489
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.022743438690
  N      -3.294965     -3.347157      2.252376
  C      -2.954550     -4.242932      1.147038
  C      -2.723811     -5.653818      1.666650
  N      -3.741803     -6.016537      2.682715
  C      -5.041338     -6.386903      2.070167
  C      -6.166622     -6.155451      3.066964
  N      -5.967438     -4.868177      3.728601
  Mo     -4.115575     -4.159426      3.883670
  N      -2.926198     -5.150068      5.140655
  C      -2.309874     -6.383933      4.643612
  C      -3.238375     -7.041942      3.633435
  H      -2.109079     -7.100458      5.456289
  H      -1.324929     -6.180846      4.182755
  H      -4.113716     -7.452697      4.154465
  H      -2.741008     -7.862269      3.083498
  H      -7.125608     -6.188021      2.519531
  H      -6.204928     -6.984652      3.801368
  H      -5.177629     -5.727207      1.202582
  H      -5.014660     -7.433183      1.713196
  H      -2.022861     -3.927353      0.648248
  H      -3.743954     -4.237732      0.368672
  H      -1.748019     -5.694656      2.166003
  H      -2.721569     -6.394510      0.845479
  C      -3.109406     -1.439427      0.633164
  C      -2.961243     -1.926602      2.076361
  C      -1.569107     -1.562896      2.678002
  C      -0.429312     -2.409826      2.197000
  C      -0.165292     -3.632674      2.825189
  C       0.841841     -4.477778      2.362935
  C       1.639409     -4.120399      1.271048
  C       2.769594     -5.014425      0.814527
  C       4.128498     -4.517311      1.261078
  C       5.081459     -4.084095      0.333005
  C       6.330106     -3.617265      0.752340
  C       6.642552     -3.579281      2.111239
  C       5.697785     -4.008976      3.047961
  C       4.452832     -4.470906      2.625063
  C       1.395787     -2.884737      0.654132
  C       0.374765     -2.049162      1.104521
  C      -7.987252     -5.131923      5.175773
  C      -7.174924     -4.223709      4.250121
  C      -8.039269     -3.631258      3.105154
  C      -9.081171     -2.670958      3.608911
  C     -10.428042     -3.040418      3.736106
  C     -11.373118     -2.158360      4.255697
  C     -11.005364     -0.868671      4.662096
  C     -12.031230      0.085421      5.233418
  C     -12.688973     -0.431729      6.493626
  C     -14.058872     -0.714116      6.532424
  C     -14.657961     -1.205309      7.695570
  C     -13.890127     -1.420835      8.839953
  C     -12.520074     -1.142817      8.812884
  C     -11.926993     -0.655544      7.649759
  C      -9.662233     -0.496739      4.535091
  C      -8.715192     -1.381816      4.018992
  C      -3.317907     -5.925321      7.478875
  C      -2.752611     -4.833862      6.565696
  C      -1.315341     -4.382298      6.954772
  C      -0.190823     -5.375939      6.818631
  C      -0.010002     -6.431875      7.728113
  C       1.036360     -7.340073      7.581904
  C       1.945445     -7.232625      6.520353
  C       3.102178     -8.197987      6.387553
  C       4.153314     -8.004354      7.459099
  C       4.386868     -8.983692      8.430829
  C       5.347583     -8.790678      9.427099
  C       6.090819     -7.610860      9.462710
  C       5.866231     -6.625480      8.496612
  C       4.904972     -6.821400      7.506857
  C       1.780060     -6.173080      5.623195
  C       0.737481     -5.258932      5.776397
  H      -4.094597     -1.711913      0.230316
  H      -2.340137     -1.853140     -0.033370
  H      -3.020835     -0.343989      0.599274
  H      -3.692801     -1.367258      2.681388
  H      -1.371889     -0.498587      2.470419
  H      -1.653291     -1.670147      3.770514
  H      -0.774819     -3.929308      3.681175
  H       1.022128     -5.429484      2.869147
  H       2.761779     -5.105175     -0.282359
  H       2.604939     -6.026038      1.218585
  H       4.841338     -4.116439     -0.732078
  H       7.060073     -3.283448      0.013168
  H       7.616708     -3.216308      2.441438
  H       5.933458     -3.983104      4.113147
  H       3.714561     -4.792680      3.363261
  H       2.018728     -2.571312     -0.186862
  H       0.201791     -1.092549      0.605992
  H      -7.354077     -5.517715      5.987082
  H      -8.823321     -4.576881      5.623803
  H      -8.413102     -5.988840      4.633267
  H      -6.825302     -3.363273      4.839366
  H      -7.349820     -3.114461      2.420503
  H      -8.523742     -4.443301      2.540216
  H     -10.737433     -4.040266      3.422577
  H     -12.413222     -2.476934      4.355697
  H     -11.538234      1.047920      5.442942
  H     -12.811490      0.290411      4.483181
  H     -14.663346     -0.544507      5.638497
  H     -15.727825     -1.419807      7.705320
  H     -14.354513     -1.803832      9.749636
  H     -11.911869     -1.307339      9.703819
  H     -10.854268     -0.451140      7.630018
  H      -9.354695      0.505554      4.842951
  H      -7.670225     -1.071142      3.939640
  H      -4.365287     -6.125588      7.212390
  H      -2.762855     -6.870709      7.412326
  H      -3.285226     -5.604035      8.530788
  H      -3.365678     -3.932051      6.715130
  H      -1.082852     -3.497232      6.343456
  H      -1.368355     -4.035828      8.001231
  H      -0.688326     -6.533303      8.576642
  H       1.161116     -8.140025      8.315577
  H       3.562589     -8.064291      5.395946
  H       2.734013     -9.234797      6.429613
  H       3.808611     -9.909979      8.403710
  H       5.514683     -9.566287     10.176206
  H       6.841902     -7.457731     10.238767
  H       6.444006     -5.700021      8.516116
  H       4.727650     -6.043664      6.760599
  H       2.486748     -6.054542      4.797463
  H       0.644314     -4.432407      5.070835
  N      -4.476318     -2.421171      4.913856
  H      -3.939459     -1.556428      4.835854
  H      -5.125120     -2.317732      5.696193
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.023496849285
  N      -3.259825     -3.346328      2.227723
  C      -2.934202     -4.249010      1.124844
  C      -2.705437     -5.658874      1.650864
  N      -3.720735     -6.012001      2.671594
  C      -5.023295     -6.377293      2.065610
  C      -6.146041     -6.136989      3.064683
  N      -5.938449     -4.850474      3.721656
  Mo     -4.084794     -4.142839      3.865042
  N      -2.898905     -5.134777      5.122837
  C      -2.290136     -6.374817      4.637522
  C      -3.221522     -7.032318      3.627525
  H      -2.098029     -7.087515      5.456379
  H      -1.301656     -6.182751      4.178698
  H      -4.097977     -7.436449      4.151871
  H      -2.727497     -7.859066      3.083472
  H      -7.106825     -6.167655      2.519903
  H      -6.185527     -6.965092      3.801098
  H      -5.160295     -5.718984      1.197031
  H      -5.005083     -7.424746      1.710354
  H      -2.008315     -3.939286      0.611580
  H      -3.733541     -4.248351      0.355885
  H      -1.726577     -5.699698      2.144010
  H      -2.709211     -6.402700      0.832155
  C      -3.128783     -1.453448      0.584877
  C      -2.952083     -1.923855      2.031093
  C      -1.556862     -1.526418      2.605828
  C      -0.412334     -2.354797      2.102519
  C      -0.104364     -3.566939      2.731752
  C       0.904771     -4.395870      2.243984
  C       1.657804     -4.032437      1.122990
  C       2.784892     -4.911484      0.631012
  C       4.149152     -4.405054      1.052394
  C       5.077142     -3.955328      0.107134
  C       6.330415     -3.480674      0.502327
  C       6.672988     -3.451010      1.853939
  C       5.753354     -3.896457      2.807669
  C       4.503573     -4.366188      2.408780
  C       1.371115     -2.806755      0.505959
  C       0.351227     -1.986046      0.984404
  C      -7.941578     -5.107222      5.196826
  C      -7.136976     -4.203659      4.259138
  C      -8.013453     -3.609643      3.123586
  C      -9.061417     -2.661952      3.638473
  C     -10.407252     -3.037425      3.755438
  C     -11.357314     -2.164216      4.280511
  C     -10.995434     -0.878405      4.703801
  C     -12.027843      0.065541      5.280737
  C     -12.688412     -0.471097      6.531577
  C     -14.057935     -0.755737      6.562410
  C     -14.659369     -1.264197      7.716535
  C     -13.894422     -1.495344      8.859552
  C     -12.524889     -1.215676      8.840262
  C     -11.929243     -0.710937      7.686058
  C      -9.652936     -0.501010      4.588237
  C      -8.701439     -1.376763      4.065250
  C      -3.333923     -5.885303      7.457988
  C      -2.733437     -4.810442      6.546770
  C      -1.292265     -4.390775      6.959719
  C      -0.192598     -5.417235      6.873807
  C      -0.067266     -6.459033      7.808476
  C       0.957306     -7.398018      7.710631
  C       1.900720     -7.334481      6.676076
  C       3.035313     -8.331606      6.596725
  C       4.067572     -8.126682      7.685001
  C       4.253633     -9.076547      8.695268
  C       5.196153     -8.872557      9.706228
  C       5.968507     -7.711316      9.718304
  C       5.791323     -6.755452      8.713969
  C       4.848073     -6.962038      7.709287
  C       1.791334     -6.287597      5.756172
  C       0.769301     -5.344251      5.859748
  H      -4.116660     -1.744012      0.201212
  H      -2.364562     -1.865388     -0.088587
  H      -3.055251     -0.357638      0.537036
  H      -3.686780     -1.371042      2.638092
  H      -1.383895     -0.460075      2.388297
  H      -1.617207     -1.628516      3.700583
  H      -0.683762     -3.869709      3.605945
  H       1.118273     -5.340912      2.749998
  H       2.753027     -4.989887     -0.466211
  H       2.637884     -5.928809      1.027586
  H       4.813557     -3.980718     -0.952599
  H       7.040628     -3.134137     -0.250197
  H       7.651259     -3.082315      2.165291
  H       6.012542     -3.877286      3.867620
  H       3.785273     -4.700201      3.160588
  H       1.957415     -2.490350     -0.359900
  H       0.142705     -1.037978      0.483288
  H      -7.299437     -5.492631      6.001390
  H      -8.770829     -4.549184      5.653102
  H      -8.375826     -5.964520      4.661543
  H      -6.776365     -3.343927      4.842650
  H      -7.331174     -3.080666      2.440847
  H      -8.491135     -4.421718      2.553129
  H     -10.712136     -4.034235      3.428111
  H     -12.397093     -2.486566      4.371348
  H     -11.540301      1.027611      5.504293
  H     -12.805407      0.275741      4.529229
  H     -14.660242     -0.574213      5.669328
  H     -15.729048     -1.480099      7.720354
  H     -14.360846     -1.891928      9.762411
  H     -11.918913     -1.392709      9.730379
  H     -10.856695     -0.504983      7.672042
  H      -9.349891      0.498682      4.908666
  H      -7.657749     -1.060770      3.990789
  H      -4.383619     -6.059637      7.182571
  H      -2.802274     -6.845015      7.397415
  H      -3.302285     -5.562591      8.509417
  H      -3.330246     -3.895701      6.681911
  H      -1.020470     -3.524122      6.338106
  H      -1.360279     -4.024493      7.998258
  H      -0.773010     -6.526046      8.638021
  H       1.037141     -8.187819      8.461324
  H       3.519575     -8.240543      5.611784
  H       2.640744     -9.357153      6.664175
  H       3.652096     -9.988295      8.687140
  H       5.326269     -9.625157     10.485623
  H       6.705727     -7.549762     10.505929
  H       6.392150     -5.844525      8.715078
  H       4.707923     -6.206803      6.932521
  H       2.525345     -6.203536      4.950868
  H       0.720266     -4.529428      5.136407
  N      -4.435022     -2.389974      4.874318
  H      -3.882856     -1.534932      4.793582
  H      -5.054102     -2.284724      5.680511
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.023747435986
  N      -3.258688     -3.316509      2.180075
  C      -2.929027     -4.229255      1.084737
  C      -2.687298     -5.631611      1.626060
  N      -3.698269     -5.980834      2.653385
  C      -5.001806     -6.359816      2.054785
  C      -6.122973     -6.116417      3.056226
  N      -5.919807     -4.822081      3.702680
  Mo     -4.069954     -4.105224      3.826457
  N      -2.874053     -5.070281      5.093310
  C      -2.257368     -6.312217      4.616681
  C      -3.188945     -6.988724      3.618033
  H      -2.055900     -7.016297      5.440264
  H      -1.273800     -6.118906      4.148728
  H      -4.058840     -7.393380      4.153955
  H      -2.690598     -7.819059      3.083292
  H      -7.084731     -6.158567      2.513702
  H      -6.155017     -6.939575      3.798737
  H      -5.149432     -5.709212      1.181566
  H      -4.981126     -7.409950      1.707922
  H      -2.007532     -3.919769      0.563369
  H      -3.730817     -4.245383      0.318360
  H      -1.706383     -5.656015      2.117767
  H      -2.684526     -6.383415      0.814853
  C      -3.138116     -1.443510      0.512322
  C      -2.959627     -1.895569      1.965160
  C      -1.562778     -1.493315      2.533887
  C      -0.424170     -2.343860      2.052545
  C      -0.147049     -3.555109      2.699793
  C       0.853107     -4.408856      2.235877
  C       1.630042     -4.070946      1.122012
  C       2.753879     -4.972073      0.659485
  C       4.116323     -4.487655      1.115002
  C       5.075676     -4.055207      0.192052
  C       6.326404     -3.598434      0.618098
  C       6.634983     -3.569680      1.978724
  C       5.683988     -3.998458      2.910206
  C       4.436914     -4.450496      2.480476
  C       1.371443     -2.848751      0.484129
  C       0.358182     -2.003718      0.937652
  C      -7.906768     -5.089322      5.197344
  C      -7.117442     -4.182018      4.249638
  C      -8.011307     -3.596677      3.121535
  C      -9.064919     -2.660673      3.646731
  C     -10.407283     -3.049095      3.769440
  C     -11.362159     -2.187220      4.306504
  C     -11.008373     -0.901253      4.738209
  C     -12.046492      0.028152      5.331321
  C     -12.693963     -0.528299      6.581595
  C     -14.061958     -0.822952      6.619713
  C     -14.650831     -1.350764      7.772664
  C     -13.874697     -1.591042      8.907183
  C     -12.506657     -1.300975      8.880627
  C     -11.923507     -0.777106      7.727541
  C      -9.669363     -0.510494      4.616340
  C      -8.713192     -1.374488      4.079926
  C      -3.310252     -5.806603      7.434637
  C      -2.710641     -4.736684      6.515013
  C      -1.270897     -4.313023      6.930166
  C      -0.170194     -5.339388      6.846793
  C      -0.065745     -6.398245      7.765227
  C       0.952069     -7.345452      7.663577
  C       1.913122     -7.269202      6.645221
  C       3.037402     -8.279235      6.561476
  C       4.054680     -8.111057      7.671658
  C       4.206147     -9.083070      8.667507
  C       5.133120     -8.913777      9.700127
  C       5.924818     -7.765672      9.748463
  C       5.782675     -6.788177      8.758422
  C       4.854567     -6.960069      7.732065
  C       1.828531     -6.201510      5.745409
  C       0.809773     -5.253429      5.849495
  H      -4.128278     -1.736701      0.134728
  H      -2.375951     -1.867398     -0.156996
  H      -3.061732     -0.348142      0.451086
  H      -3.692107     -1.333222      2.565859
  H      -1.383032     -0.432466      2.294409
  H      -1.627043     -1.576249      3.630255
  H      -0.745422     -3.836263      3.568768
  H       1.040575     -5.353342      2.754450
  H       2.748457     -5.049272     -0.438520
  H       2.579164     -5.986177      1.053359
  H       4.839115     -4.079373     -0.874698
  H       7.061295     -3.264980     -0.117299
  H       7.611073     -3.214827      2.314117
  H       5.916301     -3.979885      3.976953
  H       3.694179     -4.771552      3.215093
  H       1.975919     -2.553724     -0.377525
  H       0.173160     -1.058145      0.421684
  H      -7.252829     -5.469674      5.995732
  H      -8.733986     -4.533658      5.661249
  H      -8.341636     -5.950668      4.667501
  H      -6.758915     -3.317868      4.828024
  H      -7.340028     -3.059435      2.433746
  H      -8.484645     -4.414677      2.555115
  H     -10.705518     -4.047146      3.437839
  H     -12.399276     -2.519032      4.401256
  H     -11.566708      0.992734      5.562043
  H     -12.831074      0.237088      4.586325
  H     -14.673239     -0.634558      5.733449
  H     -15.719448     -1.574567      7.782373
  H     -14.331350     -2.002732      9.808998
  H     -11.891968     -1.485453      9.763963
  H     -10.851925     -0.563386      7.707517
  H      -9.372538      0.489193      4.944389
  H      -7.671987     -1.049292      4.000076
  H      -4.360237     -5.982922      7.159421
  H      -2.777198     -6.766511      7.378800
  H      -3.278487     -5.476243      8.484150
  H      -3.308284     -3.822193      6.648425
  H      -0.998964     -3.445803      6.308545
  H      -1.342987     -3.948722      7.969477
  H      -0.788225     -6.477823      8.580331
  H       1.011703     -8.153103      8.397918
  H       3.538580     -8.174236      5.586143
  H       2.627539     -9.300377      6.602969
  H       3.589561     -9.984761      8.631548
  H       5.236237     -9.683176     10.467889
  H       6.650131     -7.631265     10.552868
  H       6.398744     -5.887257      8.787843
  H       4.741780     -6.187859      6.966812
  H       2.576776     -6.107405      4.953285
  H       0.779176     -4.423225      5.142060
  N      -4.428581     -2.336447      4.816335
  H      -3.857963     -1.493402      4.740621
  H      -4.998079     -2.242656      5.659474
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.024014973284
  N      -3.236679     -3.344429      2.195889
  C      -2.914642     -4.268673      1.107765
  C      -2.687934     -5.669627      1.660645
  N      -3.707105     -6.002818      2.684735
  C      -5.011099     -6.374425      2.083258
  C      -6.135789     -6.114263      3.077354
  N      -5.924306     -4.817577      3.715556
  Mo     -4.070731     -4.113258      3.839687
  N      -2.890963     -5.075586      5.120899
  C      -2.278680     -6.325212      4.657934
  C      -3.210674     -7.005368      3.660744
  H      -2.084929     -7.023625      5.487579
  H      -1.292642     -6.142229      4.191339
  H      -4.084553     -7.399364      4.198372
  H      -2.714784     -7.844719      3.138036
  H      -7.094304     -6.152997      2.528756
  H      -6.178954     -6.932606      3.824675
  H      -5.151031     -5.727832      1.205686
  H      -5.000233     -7.426560      1.742528
  H      -1.990378     -3.973172      0.583346
  H      -3.716202     -4.284777      0.341171
  H      -1.709851     -5.696986      2.157605
  H      -2.685558     -6.426282      0.854157
  C      -3.122155     -1.485184      0.509284
  C      -2.940229     -1.925910      1.965757
  C      -1.542128     -1.514877      2.527367
  C      -0.400555     -2.360676      2.042751
  C      -0.105272     -3.564610      2.697406
  C       0.900330     -4.411587      2.231575
  C       1.665048     -4.073116      1.108871
  C       2.798716     -4.962124      0.645352
  C       4.154328     -4.471475      1.116292
  C       5.116599     -4.022567      0.203965
  C       6.360786     -3.559555      0.642796
  C       6.660115     -3.540967      2.005870
  C       5.706285     -3.986383      2.926749
  C       4.465690     -4.444535      2.484169
  C       1.386531     -2.859951      0.462770
  C       0.368184     -2.021648      0.918299
  C      -7.910141     -5.064433      5.215587
  C      -7.114652     -4.166454      4.264089
  C      -8.005258     -3.576295      3.135654
  C      -9.059867     -2.640990      3.659563
  C     -10.406220     -3.022215      3.759618
  C     -11.362582     -2.160471      4.294677
  C     -11.005815     -0.882774      4.748264
  C     -12.046288      0.044939      5.340776
  C     -12.713785     -0.526525      6.574000
  C     -14.085708     -0.805111      6.592268
  C     -14.693183     -1.346961      7.729155
  C     -13.932013     -1.617529      8.867217
  C     -12.560273     -1.343500      8.860409
  C     -11.958516     -0.805544      7.723231
  C      -9.662637     -0.499123      4.649159
  C      -8.705203     -1.362514      4.113431
  C      -3.341110     -5.781925      7.470768
  C      -2.730509     -4.727286      6.539059
  C      -1.289054     -4.307069      6.951843
  C      -0.189968     -5.334254      6.859505
  C      -0.083387     -6.399855      7.769979
  C       0.930284     -7.350245      7.654430
  C       1.883829     -7.270960      6.629072
  C       3.003388     -8.285320      6.530093
  C       4.042454     -8.110106      7.619393
  C       4.205988     -9.071197      8.624188
  C       5.152228     -8.895080      9.638224
  C       5.951440     -7.751106      9.658589
  C       5.797504     -6.784801      8.659183
  C       4.850277     -6.963495      7.651325
  C       1.797256     -6.196327      5.737409
  C       0.783661     -5.244159      5.856270
  H      -4.115174     -1.777607      0.138553
  H      -2.364498     -1.918602     -0.158935
  H      -3.041391     -0.390695      0.438874
  H      -3.671772     -1.357167      2.561466
  H      -1.369901     -0.454115      2.282392
  H      -1.600771     -1.594789      3.624211
  H      -0.693582     -3.844293      3.573786
  H       1.100065     -5.351503      2.753465
  H       2.802577     -5.025249     -0.453404
  H       2.629124     -5.981748      1.026763
  H       4.887692     -4.038271     -0.864623
  H       7.097808     -3.213144     -0.084455
  H       7.630986     -3.181299      2.351164
  H       5.931049     -3.975932      3.995256
  H       3.721018     -4.778398      3.210899
  H       1.980348     -2.565753     -0.406623
  H       0.169089     -1.082282      0.396212
  H      -7.257280     -5.449537      6.012757
  H      -8.730267     -4.499013      5.680148
  H      -8.354811     -5.922765      4.688730
  H      -6.747445     -3.303703      4.839315
  H      -7.330385     -3.036955      2.452877
  H      -8.475707     -4.392619      2.564432
  H     -10.706325     -4.014247      3.411983
  H     -12.403258     -2.485938      4.371015
  H     -11.564048      1.003019      5.592358
  H     -12.819455      0.268845      4.588286
  H     -14.685301     -0.593189      5.703307
  H     -15.764433     -1.558059      7.723613
  H     -14.403178     -2.040339      9.756359
  H     -11.957288     -1.551978      9.746496
  H     -10.884223     -0.604849      7.718129
  H      -9.363566      0.493766      4.995302
  H      -7.660817     -1.043568      4.049866
  H      -4.393574     -5.948001      7.198287
  H      -2.819948     -6.748415      7.422081
  H      -3.303546     -5.442024      8.516992
  H      -3.321715     -3.807371      6.663368
  H      -1.018090     -3.440291      6.329194
  H      -1.356332     -3.944108      7.992020
  H      -0.800215     -6.482660      8.589601
  H       0.991728     -8.163695      8.382271
  H       3.485728     -8.189523      5.544472
  H       2.590967     -9.304426      6.589330
  H       3.583928     -9.969755      8.610182
  H       5.264688     -9.655841     10.413274
  H       6.691810     -7.611441     10.448268
  H       6.419304     -5.887361      8.666659
  H       4.728774     -6.199976      6.878729
  H       2.539484     -6.100445      4.939829
  H       0.750147     -4.409372      5.154199
  N      -4.422067     -2.323938      4.800401
  H      -3.814777     -1.505449      4.734913
  H      -4.941166     -2.234873      5.676702
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.024133363862
  N      -3.207744     -3.357511      2.207304
  C      -2.896110     -4.293338      1.126687
  C      -2.685337     -5.692448      1.691179
  N      -3.713612     -6.008867      2.710973
  C      -5.018657     -6.369353      2.106997
  C      -6.144999     -6.092395      3.095516
  N      -5.922283     -4.795254      3.726990
  Mo     -4.064869     -4.105033      3.848737
  N      -2.901195     -5.068060      5.141690
  C      -2.298773     -6.327334      4.692997
  C      -3.233576     -7.007392      3.697742
  H      -2.115662     -7.020162      5.529772
  H      -1.309745     -6.158106      4.228353
  H      -4.113004     -7.387306      4.236191
  H      -2.743153     -7.857213      3.187007
  H      -7.100888     -6.124688      2.541648
  H      -6.200463     -6.906546      3.846643
  H      -5.149636     -5.725145      1.226350
  H      -5.019673     -7.422955      1.770692
  H      -1.969190     -4.012800      0.598436
  H      -3.698330     -4.307811      0.360721
  H      -1.710514     -5.723630      2.194604
  H      -2.683793     -6.453946      0.889372
  C      -3.106076     -1.519440      0.496331
  C      -2.915690     -1.942272      1.957236
  C      -1.514274     -1.522729      2.504946
  C      -0.374902     -2.372666      2.022493
  C      -0.070520     -3.566878      2.691071
  C       0.936038     -4.415477      2.230937
  C       1.692136     -4.088205      1.098845
  C       2.830761     -4.974218      0.641979
  C       4.179986     -4.490371      1.138844
  C       5.154120     -4.030358      0.244824
  C       6.392699     -3.573621      0.705213
  C       6.674835     -3.572549      2.072028
  C       5.709279     -4.029357      2.974700
  C       4.474312     -4.481165      2.510533
  C       1.402460     -2.886632      0.437181
  C       0.383572     -2.046337      0.887945
  C      -7.902799     -5.023782      5.237035
  C      -7.103195     -4.133208      4.282031
  C      -7.992540     -3.536611      3.156219
  C      -9.052441     -2.609108      3.682573
  C     -10.401359     -2.987522      3.751031
  C     -11.364048     -2.133494      4.286837
  C     -11.010815     -0.867125      4.773281
  C     -12.059030      0.051089      5.366886
  C     -12.751207     -0.545624      6.574308
  C     -14.126683     -0.805995      6.565595
  C     -14.757487     -1.370445      7.678440
  C     -14.016404     -1.682267      8.819113
  C     -12.641318     -1.426653      8.839106
  C     -12.016245     -0.866092      7.725767
  C      -9.664961     -0.486121      4.705673
  C      -8.701210     -1.341455      4.168514
  C      -3.362301     -5.747085      7.497225
  C      -2.740176     -4.707274      6.555512
  C      -1.295540     -4.293171      6.965163
  C      -0.200937     -5.324357      6.864475
  C      -0.095500     -6.395584      7.768274
  C       0.911779     -7.351202      7.641062
  C       1.858405     -7.272460      6.609521
  C       2.971890     -8.292171      6.498712
  C       4.037685     -8.100950      7.559295
  C       4.214281     -9.038907      8.583481
  C       5.183982     -8.847394      9.572085
  C       5.993930     -7.711125      9.547048
  C       5.827222     -6.768223      8.527723
  C       4.856630     -6.962165      7.545279
  C       1.772929     -6.192427      5.724487
  C       0.767159     -5.233792      5.856058
  H      -4.104167     -1.809765      0.137868
  H      -2.357088     -1.967197     -0.172034
  H      -3.018445     -0.426671      0.411857
  H      -3.643983     -1.364873      2.548529
  H      -1.345581     -0.464835      2.246395
  H      -1.565565     -1.591125      3.602820
  H      -0.652064     -3.836011      3.574794
  H       1.142542     -5.347769      2.763403
  H       2.851613     -5.021115     -0.457140
  H       2.655028     -5.998493      1.007608
  H       4.939120     -4.031908     -0.826646
  H       7.138864     -3.218255     -0.008119
  H       7.641245     -3.217731      2.434117
  H       5.920210     -4.032817      4.046001
  H       3.721132     -4.823918      3.223797
  H       1.988122     -2.602700     -0.441050
  H       0.176335     -1.115879      0.353407
  H      -7.249270     -5.417480      6.029411
  H      -8.713051     -4.448871      5.706833
  H      -8.360776     -5.876206      4.712187
  H      -6.725161     -3.273388      4.854856
  H      -7.316427     -2.990215      2.480259
  H      -8.456989     -4.350804      2.577253
  H     -10.698262     -3.971193      3.378104
  H     -12.407062     -2.456095      4.337734
  H     -11.578816      1.001671      5.648717
  H     -12.817435      0.293717      4.605390
  H     -14.710603     -0.561856      5.674586
  H     -15.831089     -1.567049      7.652097
  H     -14.505773     -2.123047      9.689380
  H     -12.054008     -1.667567      9.727381
  H     -10.939476     -0.680341      7.741043
  H      -9.369017      0.498054      5.078040
  H      -7.654984     -1.025123      4.127651
  H      -4.418001     -5.899060      7.229248
  H      -2.856090     -6.721571      7.451599
  H      -3.315382     -5.400785      8.540751
  H      -3.323624     -3.781423      6.672523
  H      -1.023685     -3.427581      6.341341
  H      -1.356810     -3.930854      8.005840
  H      -0.806516     -6.478269      8.592620
  H       0.973342     -8.168720      8.364163
  H       3.430124     -8.214612      5.500244
  H       2.557400     -9.308105      6.587040
  H       3.584109     -9.931515      8.605215
  H       5.306513     -9.590080     10.362843
  H       6.752623     -7.559514     10.316740
  H       6.457402     -5.877179      8.499474
  H       4.725861     -6.216617      6.756898
  H       2.509767     -6.097611      4.922132
  H       0.732970     -4.395813      5.157824
  N      -4.405520     -2.292468      4.776631
  H      -3.753438     -1.506653      4.722344
  H      -4.874992     -2.209622      5.682650
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.024166063999
  N      -3.203084     -3.360628      2.217791
  C      -2.893135     -4.298783      1.138569
  C      -2.682232     -5.696485      1.705874
  N      -3.711456     -6.011469      2.725452
  C      -5.016474     -6.372321      2.121478
  C      -6.143127     -6.093186      3.109009
  N      -5.919799     -4.794974      3.738200
  Mo     -4.062790     -4.105608      3.859177
  N      -2.900784     -5.066882      5.155104
  C      -2.298398     -6.327258      4.708774
  C      -3.232717     -7.008633      3.714329
  H      -2.116493     -7.018523      5.547137
  H      -1.308965     -6.158656      4.244996
  H      -4.113031     -7.386738      4.252452
  H      -2.742330     -7.859721      3.205702
  H      -7.098364     -6.125245      2.553945
  H      -6.200649     -6.905629      3.861691
  H      -5.146382     -5.729465      1.239742
  H      -5.017815     -7.426480      1.786896
  H      -1.966201     -4.020179      0.609153
  H      -3.695673     -4.313663      0.373058
  H      -1.708108     -5.726190      2.210709
  H      -2.679648     -6.459579      0.905600
  C      -3.110644     -1.527673      0.500816
  C      -2.913538     -1.945586      1.962100
  C      -1.509997     -1.523197      2.502775
  C      -0.370745     -2.372261      2.018787
  C      -0.062158     -3.564566      2.688810
  C       0.944734     -4.412008      2.227935
  C       1.697170     -4.085648      1.093046
  C       2.836009     -4.970359      0.634527
  C       4.184649     -4.491799      1.138038
  C       5.160122     -4.024394      0.249321
  C       6.398547     -3.572785      0.715076
  C       6.679304     -3.584413      2.082117
  C       5.712468     -4.048750      2.979528
  C       4.477668     -4.495332      2.509996
  C       1.403507     -2.885880      0.429927
  C       0.384206     -2.046627      0.881812
  C      -7.900505     -5.019509      5.248389
  C      -7.100619     -4.130892      4.291906
  C      -7.989124     -3.537185      3.164141
  C      -9.050853     -2.609603      3.686726
  C     -10.399974     -2.988298      3.748956
  C     -11.365289     -2.134802      4.280804
  C     -11.014592     -0.868286      4.768612
  C     -12.065683      0.049836      5.356927
  C     -12.763208     -0.544985      6.562122
  C     -14.139799     -0.799033      6.549961
  C     -14.776062     -1.360607      7.661161
  C     -14.039368     -1.675776      8.803725
  C     -12.663165     -1.426498      8.827169
  C     -12.032690     -0.868903      7.715448
  C      -9.668631     -0.486803      4.706686
  C      -8.702070     -1.341820      4.174173
  C      -3.363530     -5.746506      7.509728
  C      -2.741228     -4.706189      6.568845
  C      -1.297300     -4.290451      6.979546
  C      -0.200868     -5.318853      6.871026
  C      -0.094763     -6.398161      7.765017
  C       0.912736     -7.352265      7.628600
  C       1.859618     -7.263104      6.598217
  C       2.973341     -8.281285      6.477582
  C       4.042068     -8.097293      7.536422
  C       4.215869     -9.039079      8.557504
  C       5.187345     -8.854718      9.545673
  C       6.001911     -7.721726      9.523386
  C       5.838095     -6.775033      8.507116
  C       4.865757     -6.961921      7.525010
  C       1.773889     -6.174738      5.723557
  C       0.767090     -5.218465      5.863361
  H      -4.110777     -1.817724      0.147855
  H      -2.365407     -1.978019     -0.169966
  H      -3.022306     -0.435216      0.413060
  H      -3.639599     -1.366876      2.554767
  H      -1.343760     -0.465854      2.240579
  H      -1.556635     -1.588392      3.601046
  H      -0.641615     -3.833564      3.573955
  H       1.154268     -5.342793      2.761847
  H       2.860261     -5.009695     -0.464798
  H       2.658231     -5.996923      0.992701
  H       4.946302     -4.016049     -0.822337
  H       7.145701     -3.211586      0.005746
  H       7.645590     -3.233642      2.448404
  H       5.922229     -4.062254      4.050983
  H       3.723821     -4.844120      3.219539
  H       1.985884     -2.602796     -0.450752
  H       0.173388     -1.117963      0.345550
  H      -7.246883     -5.414149      6.040183
  H      -8.708907     -4.442507      5.718847
  H      -8.361171     -5.871165      4.724764
  H      -6.722405     -3.270028      4.862980
  H      -7.312929     -2.992455      2.486932
  H      -8.452581     -4.353471      2.587339
  H     -10.694825     -3.972011      3.374534
  H     -12.408421     -2.457695      4.326913
  H     -11.587125      1.001043      5.639559
  H     -12.821021      0.291206      4.591996
  H     -14.720287     -0.552102      5.657502
  H     -15.850453     -1.552356      7.632039
  H     -14.532966     -2.114342      9.672701
  H     -12.079259     -1.669927      9.716985
  H     -10.955152     -0.688004      7.733661
  H      -9.374901      0.497687      5.079967
  H      -7.655880     -1.025024      4.137271
  H      -4.419255     -5.897811      7.241553
  H      -2.857847     -6.721214      7.463121
  H      -3.316311     -5.400958      8.553459
  H      -3.325523     -3.780784      6.686261
  H      -1.028131     -3.420763      6.360334
  H      -1.358533     -3.933953      8.022198
  H      -0.805916     -6.489072      8.588356
  H       0.974591     -8.176640      8.343819
  H       3.428521     -8.197457      5.478230
  H       2.559168     -9.297732      6.561060
  H       3.582037     -9.929119      8.577267
  H       5.307634     -9.600355     10.333973
  H       6.761973     -7.575608     10.292764
  H       6.471999     -5.886584      8.480838
  H       4.737416     -6.213338      6.739104
  H       2.510361     -6.072431      4.921871
  H       0.731194     -4.374826      5.172023
  N      -4.405030     -2.287793      4.779993
  H      -3.754688     -1.500677      4.717520
  H      -4.883716     -2.200783      5.681126
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.024195567881
  N      -3.197885     -3.351737      2.217046
  C      -2.892108     -4.291389      1.137664
  C      -2.680194     -5.687942      1.706273
  N      -3.709448     -6.002881      2.726290
  C      -5.014935     -6.363339      2.122610
  C      -6.141030     -6.082981      3.110022
  N      -5.916273     -4.784507      3.738601
  Mo     -4.059777     -4.096099      3.858197
  N      -2.898922     -5.057663      5.155577
  C      -2.297092     -6.319060      4.709879
  C      -3.231357     -7.000118      3.715853
  H      -2.116294     -7.009460      5.549100
  H      -1.307264     -6.150418      4.247179
  H      -4.112761     -7.376830      4.253064
  H      -2.741582     -7.851802      3.207601
  H      -7.096046     -6.113501      2.554425
  H      -6.200640     -6.894388      3.863468
  H      -5.143848     -5.721039      1.240395
  H      -5.016458     -7.417772      1.788818
  H      -1.965823     -4.014696      0.605823
  H      -3.696105     -4.305061      0.373810
  H      -1.706468     -5.716504      2.211864
  H      -2.677259     -6.452172      0.907076
  C      -3.109865     -1.522020      0.496047
  C      -2.907057     -1.937274      1.956993
  C      -1.500349     -1.517908      2.491492
  C      -0.364186     -2.371201      2.007865
  C      -0.060618     -3.565511      2.676625
  C       0.943725     -4.415886      2.216383
  C       1.699119     -4.090942      1.082885
  C       2.834935     -4.979268      0.624338
  C       4.182661     -4.521862      1.149460
  C       5.168402     -4.042040      0.278835
  C       6.406350     -3.609850      0.763784
  C       6.676458     -3.653717      2.132312
  C       5.699367     -4.130651      3.011780
  C       4.465158     -4.557751      2.523080
  C       1.410572     -2.889335      0.420907
  C       0.393527     -2.047043      0.872419
  C      -7.894668     -5.010926      5.250994
  C      -7.096938     -4.120559      4.294548
  C      -7.987004     -3.527207      3.168350
  C      -9.051703     -2.603732      3.692361
  C     -10.400131     -2.985918      3.747744
  C     -11.369462     -2.137937      4.281014
  C     -11.023559     -0.873178      4.776681
  C     -12.078627      0.039202      5.366132
  C     -12.778365     -0.560709      6.567439
  C     -14.156474     -0.806143      6.554733
  C     -14.795626     -1.370537      7.662852
  C     -14.060276     -1.697294      8.802977
  C     -12.682481     -1.456937      8.826902
  C     -12.049214     -0.896574      7.718242
  C      -9.678406     -0.488021      4.720964
  C      -8.707663     -1.337646      4.187552
  C      -3.363430     -5.736044      7.510424
  C      -2.740023     -4.696776      6.569350
  C      -1.296971     -4.279168      6.981756
  C      -0.199519     -5.306041      6.870799
  C      -0.094377     -6.389175      7.760139
  C       0.912959     -7.342921      7.620229
  C       1.861081     -7.248993      6.591484
  C       2.974864     -8.266445      6.466896
  C       4.049283     -8.080569      7.519442
  C       4.219339     -9.014552      8.548269
  C       5.194997     -8.828673      9.531950
  C       6.017596     -7.701825      9.497440
  C       5.857636     -6.762953      8.473355
  C       4.881170     -6.951423      7.495632
  C       1.776603     -6.156469      5.721979
  C       0.769485     -5.201132      5.864629
  H      -4.113141     -1.807422      0.148202
  H      -2.370174     -1.976532     -0.178031
  H      -3.016838     -0.430038      0.406448
  H      -3.628982     -1.356228      2.552158
  H      -1.331400     -0.461824      2.225857
  H      -1.544049     -1.579195      3.590153
  H      -0.643753     -3.834785      3.559192
  H       1.148960     -5.347912      2.749841
  H       2.871320     -5.001397     -0.475125
  H       2.644284     -6.009820      0.963945
  H       4.962961     -4.008484     -0.793963
  H       7.161519     -3.238685      0.068234
  H       7.642382     -3.318270      2.513578
  H       5.900636     -4.169568      4.084269
  H       3.703771     -4.916752      3.219268
  H       1.994615     -2.607501     -0.459060
  H       0.186294     -1.117404      0.336415
  H      -7.239070     -5.409977      6.038870
  H      -8.699888     -4.433699      5.726764
  H      -8.359877     -5.859444      4.726355
  H      -6.718312     -3.260346      4.866039
  H      -7.313059     -2.980871      2.490221
  H      -8.449459     -4.344414      2.592029
  H     -10.691025     -3.968413      3.367082
  H     -12.411881     -2.463812      4.321869
  H     -11.603540      0.990870      5.653279
  H     -12.832856      0.281470      4.600353
  H     -14.735847     -0.550108      5.664126
  H     -15.871178     -1.555526      7.633140
  H     -14.556059     -2.138189      9.669519
  H     -12.099546     -1.709410      9.714828
  H     -10.970550     -0.722606      7.737128
  H      -9.388742      0.495426      5.100167
  H      -7.662249     -1.017915      4.155445
  H      -4.419256     -5.886211      7.242096
  H      -2.859238     -6.711538      7.464439
  H      -3.315840     -5.390023      8.553963
  H      -3.324893     -3.771385      6.685923
  H      -1.028934     -3.407244      6.365334
  H      -1.359597     -3.925221      8.025163
  H      -0.806659     -6.483921      8.582089
  H       0.973749     -8.170833      8.331445
  H       3.424379     -8.184810      5.464799
  H       2.561423     -9.282795      6.555129
  H       3.579276     -9.899843      8.577718
  H       5.312334     -9.568309     10.326316
  H       6.780970     -7.554458     10.263283
  H       6.497959     -5.879469      8.437242
  H       4.756194     -6.208771      6.703528
  H       2.513731     -6.050677      4.921478
  H       0.733037     -4.354872      5.176509
  N      -4.402974     -2.273768      4.773699
  H      -3.744015     -1.494444      4.712809
  H      -4.883244     -2.188910      5.673516
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.024208233753
  N      -3.194391     -3.347557      2.213063
  C      -2.891513     -4.289210      1.134350
  C      -2.679869     -5.684924      1.704370
  N      -3.709126     -5.998784      2.724888
  C      -5.014781     -6.359606      2.121392
  C      -6.140913     -6.077041      3.107774
  N      -5.915144     -4.777903      3.734980
  Mo     -4.058908     -4.090383      3.854181
  N      -2.899840     -5.052073      5.153709
  C      -2.297714     -6.314063      4.709429
  C      -3.231251     -6.995403      3.715393
  H      -2.118095     -7.003390      5.549788
  H      -1.307191     -6.145412      4.248220
  H      -4.113538     -7.371436      4.251656
  H      -2.741571     -7.847345      3.207459
  H      -7.095736     -6.106760      2.551802
  H      -6.202202     -6.887021      3.862556
  H      -5.142539     -5.718890      1.237897
  H      -5.016107     -7.414657      1.789518
  H      -1.965612     -4.014408      0.600662
  H      -3.696530     -4.302236      0.371626
  H      -1.706376     -5.713218      2.210301
  H      -2.677272     -6.450510      0.906413
  C      -3.107478     -1.521058      0.488372
  C      -2.902012     -1.933765      1.949398
  C      -1.493959     -1.515554      2.480433
  C      -0.358873     -2.370525      1.997348
  C      -0.057266     -3.565635      2.665506
  C       0.945952     -4.417233      2.205558
  C       1.702927     -4.092742      1.072858
  C       2.837116     -4.982843      0.613866
  C       4.182504     -4.544791      1.160962
  C       5.176830     -4.046524      0.310688
  C       6.412391     -3.631565      0.816192
  C       6.671585     -3.711567      2.185208
  C       5.685979     -4.207353      3.044431
  C       4.454246     -4.617132      2.535189
  C       1.416641     -2.890188      0.411671
  C       0.400337     -2.046760      0.862906
  C      -7.891951     -5.005248      5.249234
  C      -7.095894     -4.114179      4.292124
  C      -7.987461     -3.521352      3.167293
  C      -9.053487     -2.600371      3.693208
  C     -10.401244     -2.985162      3.746665
  C     -11.372465     -2.140909      4.282295
  C     -11.029114     -0.877214      4.782428
  C     -12.085692      0.030806      5.375290
  C     -12.782484     -0.572333      6.576684
  C     -14.162150     -0.808968      6.570057
  C     -14.799165     -1.374753      7.678653
  C     -14.060032     -1.712017      8.813213
  C     -12.680597     -1.480843      8.830967
  C     -12.049536     -0.918974      7.721864
  C      -9.684686     -0.489393      4.728249
  C      -8.712029     -1.335242      4.192464
  C      -3.366750     -5.730813      7.507913
  C      -2.743928     -4.690649      6.567650
  C      -1.302676     -4.269995      6.982857
  C      -0.203132     -5.294094      6.869537
  C      -0.098495     -6.381443      7.753679
  C       0.909985     -7.333521      7.610752
  C       1.860240     -7.233071      6.584643
  C       2.975464     -8.248394      6.456251
  C       4.052530     -8.061571      7.505749
  C       4.218367     -8.990018      8.540265
  C       5.195699     -8.803363      9.522031
  C       6.024235     -7.681149      9.480015
  C       5.868555     -6.747827      8.450281
  C       4.890468     -6.937156      7.474325
  C       1.776494     -6.135974      5.720910
  C       0.767703     -5.182964      5.865789
  H      -4.112143     -1.804504      0.142988
  H      -2.370249     -1.977780     -0.186912
  H      -3.012306     -0.429366      0.396887
  H      -3.621943     -1.351274      2.545535
  H      -1.323763     -0.460240      2.212378
  H      -1.536134     -1.573779      3.579380
  H      -0.641676     -3.835010      3.547085
  H       1.149401     -5.349473      2.739310
  H       2.885663     -4.988012     -0.485314
  H       2.635210     -6.017227      0.934757
  H       4.979866     -3.984622     -0.762432
  H       7.174330     -3.245628      0.136251
  H       7.635754     -3.389892      2.582435
  H       5.878736     -4.275072      4.117091
  H       3.686466     -4.991671      3.215925
  H       2.001392     -2.608707     -0.467923
  H       0.194613     -1.116668      0.327088
  H      -7.234628     -5.407391      6.034051
  H      -8.694544     -4.427777      5.729199
  H      -8.360949     -5.851492      4.724313
  H      -6.716837     -3.254262      4.863684
  H      -7.315560     -2.974206      2.487824
  H      -8.450102     -4.339105      2.591854
  H     -10.689940     -3.967039      3.362758
  H     -12.414221     -2.469066      4.321720
  H     -11.612858      0.983383      5.663377
  H     -12.841834      0.272751      4.611265
  H     -14.744393     -0.544867      5.683682
  H     -15.876006     -1.552765      7.653555
  H     -14.554094     -2.154148      9.680102
  H     -12.094613     -1.741728      9.714441
  H     -10.969649     -0.752342      7.736047
  H      -9.397179      0.493380      5.110844
  H      -7.667263     -1.013315      4.161815
  H      -4.421927     -5.882957      7.238163
  H      -2.861013     -6.705617      7.463266
  H      -3.321236     -5.384415      8.551409
  H      -3.331133     -3.766451      6.682760
  H      -1.036233     -3.395060      6.370071
  H      -1.367672     -3.919600      8.027311
  H      -0.812691     -6.481398      8.573371
  H       0.969824     -8.165421      8.317376
  H       3.421829     -8.165631      5.452849
  H       2.563953     -9.265464      6.545205
  H       3.573757     -9.871782      8.575586
  H       5.309795     -9.538782     10.320766
  H       6.789009     -7.533129     10.244323
  H       6.513594     -5.868052      8.408134
  H       4.768987     -6.198664      6.677740
  H       2.515391     -6.024822      4.922908
  H       0.731220     -4.333278      5.181850
  N      -4.402469     -2.265181      4.765505
  H      -3.733492     -1.494358      4.710196
  H      -4.883112     -2.182586      5.664970
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.024221047470
  N      -3.193644     -3.348724      2.208590
  C      -2.890116     -4.292023      1.131266
  C      -2.678810     -5.687062      1.702930
  N      -3.708750     -5.999894      2.723183
  C      -5.013648     -6.362165      2.118544
  C      -6.141041     -6.077729      3.102734
  N      -5.915788     -4.777629      3.728686
  Mo     -4.059773     -4.090802      3.849560
  N      -2.903261     -5.051481      5.152543
  C      -2.299820     -6.313628      4.710050
  C      -3.231383     -6.995785      3.714884
  H      -2.121403     -7.002143      5.551289
  H      -1.308429     -6.144688      4.250770
  H      -4.114484     -7.372040      4.249758
  H      -2.740794     -7.847486      3.207453
  H      -7.095297     -6.107709      2.545881
  H      -6.203510     -6.886381      3.858845
  H      -5.140072     -5.723463      1.233392
  H      -5.013825     -7.417925      1.789027
  H      -1.964017     -4.017875      0.597530
  H      -3.694780     -4.305781      0.368183
  H      -1.705640     -5.714890      2.209546
  H      -2.675829     -6.453882      0.906151
  C      -3.105091     -1.523974      0.482021
  C      -2.900334     -1.935389      1.943367
  C      -1.492640     -1.516703      2.474117
  C      -0.356729     -2.370894      1.991262
  C      -0.052357     -3.565290      2.659597
  C       0.952918     -4.414673      2.199846
  C       1.708821     -4.089081      1.066591
  C       2.844644     -4.976857      0.606699
  C       4.187475     -4.545340      1.165191
  C       5.181299     -4.024997      0.327643
  C       6.413517     -3.614293      0.844550
  C       6.669886     -3.720723      2.212336
  C       5.684896     -4.238943      3.058869
  C       4.456576     -4.644506      2.538153
  C       1.419206     -2.887658      0.404948
  C       0.401497     -2.046073      0.856517
  C      -7.893279     -5.005988      5.241820
  C      -7.097648     -4.114639      4.284547
  C      -7.989684     -3.522869      3.159729
  C      -9.055109     -2.601630      3.686623
  C     -10.402371     -2.987693      3.743860
  C     -11.372993     -2.144291      4.281859
  C     -11.029513     -0.880166      4.780888
  C     -12.084912      0.026166      5.378058
  C     -12.773588     -0.576320      6.584534
  C     -14.154563     -0.805244      6.590512
  C     -14.784309     -1.369346      7.704076
  C     -14.036453     -1.712897      8.831007
  C     -12.655624     -1.489690      8.836082
  C     -12.031867     -0.929332      7.722088
  C      -9.685655     -0.490966      4.722499
  C      -8.713621     -1.335914      4.184189
  C      -3.374969     -5.728407      7.506454
  C      -2.751399     -4.688387      6.566569
  C      -1.311601     -4.266409      6.984972
  C      -0.211939     -5.290251      6.873343
  C      -0.107323     -6.376249      7.759104
  C       0.900226     -7.329423      7.616694
  C       1.849338     -7.231426      6.589315
  C       2.963436     -8.247960      6.460035
  C       4.044961     -8.057533      7.504175
  C       4.208248     -8.976823      8.547290
  C       5.189454     -8.786453      9.524399
  C       6.024499     -7.669631      9.469104
  C       5.871451     -6.745523      8.430757
  C       4.889526     -6.938587      7.459358
  C       1.765694     -6.135409      5.724228
  C       0.758044     -5.181286      5.868572
  H      -4.109234     -1.808241      0.135859
  H      -2.366846     -1.980276     -0.192472
  H      -3.010659     -0.432254      0.389770
  H      -3.620535     -1.352831      2.539221
  H      -1.322667     -0.461567      2.205057
  H      -1.534765     -1.573416      3.573179
  H      -0.635384     -3.835574      3.541725
  H       1.158839     -5.345816      2.734577
  H       2.899134     -4.972354     -0.492178
  H       2.639846     -6.013879      0.917033
  H       4.986408     -3.942144     -0.744441
  H       7.175144     -3.210962      0.174433
  H       7.631575     -3.402589      2.618330
  H       5.875575     -4.327927      4.130389
  H       3.689220     -5.037187      3.208883
  H       2.002827     -2.605208     -0.475073
  H       0.193797     -1.116446      0.320651
  H      -7.235346     -5.409333      6.025494
  H      -8.694917     -4.428598      5.723479
  H      -8.363742     -5.851273      4.716628
  H      -6.719543     -3.254434      4.856350
  H      -7.318756     -2.976579      2.478655
  H      -8.453713     -4.341017      2.585927
  H     -10.691041     -3.970085      3.361261
  H     -12.414246     -2.473663      4.324406
  H     -11.612846      0.980423      5.661983
  H     -12.845948      0.265336      4.618021
  H     -14.743567     -0.536459      5.710019
  H     -15.862319     -1.541281      7.688731
  H     -14.524808     -2.153843      9.701726
  H     -12.062764     -1.755768      9.713397
  H     -10.950924     -0.769182      7.726324
  H      -9.398059      0.492133      5.104193
  H      -7.669274     -1.012899      4.150881
  H      -4.429013     -5.883278      7.233793
  H      -2.867122     -6.702267      7.465321
  H      -3.333457     -5.380212      8.549520
  H      -3.340093     -3.764821      6.678853
  H      -1.044439     -3.391043      6.373121
  H      -1.379016     -3.916339      8.029402
  H      -0.821100     -6.474477      8.579370
  H       0.959719     -8.160606      8.324189
  H       3.405604     -8.169112      5.454484
  H       2.551814     -9.264500      6.554343
  H       3.558710     -9.854487      8.592908
  H       5.301585     -9.514780     10.329881
  H       6.792404     -7.518741     10.229698
  H       6.521591     -5.870078      8.378137
  H       4.770166     -6.207172      6.655906
  H       2.503941     -6.025797      4.925609
  H       0.721396     -4.332485      5.183492
  N      -4.404668     -2.264981      4.759740
  H      -3.731613     -1.497472      4.708391
  H      -4.890403     -2.182179      5.656350
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.024245608199
  N      -3.193809     -3.351427      2.198546
  C      -2.888326     -4.295676      1.122409
  C      -2.677817     -5.690565      1.694583
  N      -3.709091     -6.003046      2.713686
  C      -5.012307     -6.367725      2.106395
  C      -6.142525     -6.081448      3.086647
  N      -5.919122     -4.780281      3.711801
  Mo     -4.063492     -4.094001      3.837934
  N      -2.912088     -5.055211      5.145752
  C      -2.304971     -6.315877      4.704462
  C      -3.232142     -6.998737      3.705838
  H      -2.128413     -7.004520      5.545992
  H      -1.312049     -6.145143      4.249083
  H      -4.116115     -7.377539      4.237656
  H      -2.738906     -7.848612      3.197945
  H      -7.095799     -6.112017      2.528265
  H      -6.206321     -6.888844      3.844102
  H      -5.136514     -5.731843      1.218860
  H      -5.010083     -7.424391      1.779958
  H      -1.962044     -4.021218      0.589224
  H      -3.692386     -4.310290      0.358589
  H      -1.704982     -5.718633      2.202102
  H      -2.674166     -6.458058      0.898440
  C      -3.098482     -1.526082      0.473609
  C      -2.896621     -1.938777      1.934891
  C      -1.489375     -1.522752      2.467361
  C      -0.353054     -2.375271      1.982217
  C      -0.046556     -3.570856      2.647570
  C       0.961263     -4.416685      2.186864
  C       1.716713     -4.087253      1.054227
  C       2.855418     -4.970783      0.592292
  C       4.192354     -4.553068      1.174880
  C       5.182832     -3.981910      0.366999
  C       6.407021     -3.579313      0.908547
  C       6.658697     -3.744793      2.271420
  C       5.677350     -4.314697      3.088334
  C       4.457149     -4.712241      2.542885
  C       1.423471     -2.885734      0.394509
  C       0.404367     -2.046783      0.848093
  C      -7.897105     -5.011893      5.224065
  C      -7.102852     -4.119739      4.266133
  C      -7.996187     -3.529466      3.141791
  C      -9.059471     -2.607048      3.671385
  C     -10.405937     -2.994439      3.738856
  C     -11.373689     -2.150962      4.281825
  C     -11.028147     -0.885386      4.775952
  C     -12.079538      0.019336      5.382024
  C     -12.747885     -0.578936      6.602204
  C     -14.131137     -0.790677      6.639382
  C     -14.742282     -1.348753      7.766210
  C     -13.973227     -1.703883      8.875179
  C     -12.589968     -1.498233      8.848909
  C     -11.984835     -0.943559      7.721825
  C      -9.685238     -0.494664      4.706564
  C      -8.716123     -1.339681      4.163080
  C      -3.397612     -5.741089      7.494232
  C      -2.773166     -4.694759      6.562003
  C      -1.338682     -4.267324      6.992769
  C      -0.233791     -5.285234      6.881316
  C      -0.125550     -6.372665      7.764893
  C       0.885493     -7.322060      7.620985
  C       1.834542     -7.218426      6.594153
  C       2.952526     -8.230411      6.460963
  C       4.036485     -8.034431      7.501423
  C       4.195294     -8.942303      8.555286
  C       5.177938     -8.745794      9.529611
  C       6.019004     -7.634187      9.460826
  C       5.870589     -6.721614      8.411749
  C       4.887250     -6.920881      7.442930
  C       1.747711     -6.120242      5.732180
  C       0.737023     -5.169841      5.878008
  H      -4.101418     -1.811105      0.124641
  H      -2.357891     -1.980736     -0.199508
  H      -3.004957     -0.434212      0.381937
  H      -3.617079     -1.356572      2.531074
  H      -1.318507     -0.467094      2.200649
  H      -1.531753     -1.581196      3.566358
  H      -0.628456     -3.844422      3.529350
  H       1.168845     -5.347849      2.720908
  H       2.922357     -4.945898     -0.505573
  H       2.643976     -6.012851      0.880386
  H       4.991336     -3.852326     -0.701064
  H       7.166318     -3.136024      0.261421
  H       7.614394     -3.433276      2.696279
  H       5.864679     -4.450981      4.155526
  H       3.692211     -5.146430      3.190101
  H       2.006228     -2.600275     -0.485121
  H       0.195222     -1.116067      0.314683
  H      -7.237644     -5.416107      6.006032
  H      -8.697830     -4.435427      5.708257
  H      -8.368927     -5.856419      4.698781
  H      -6.726560     -3.258849      4.838327
  H      -7.326843     -2.984239      2.458374
  H      -8.462790     -4.347662      2.570077
  H     -10.696116     -3.978069      3.360587
  H     -12.414179     -2.481622      4.332572
  H     -11.608389      0.977721      5.653699
  H     -12.852424      0.250895      4.631657
  H     -14.736646     -0.513293      5.772820
  H     -15.822439     -1.507232      7.775107
  H     -14.447026     -2.140379      9.756137
  H     -11.980468     -1.773933      9.711742
  H     -10.902078     -0.797702      7.701228
  H      -9.395959      0.489515      5.084189
  H      -7.672431     -1.015364      4.122245
  H      -4.447912     -5.903977      7.211803
  H      -2.881777     -6.710900      7.457130
  H      -3.368741     -5.394196      8.538200
  H      -3.368255     -3.775155      6.671269
  H      -1.072104     -3.386558      6.388438
  H      -1.414497     -3.924187      8.038969
  H      -0.839479     -6.475126      8.584485
  H       0.947156     -8.154887      8.326359
  H       3.390968     -8.149109      5.454027
  H       2.545892     -9.248871      6.555975
  H       3.541289     -9.816049      8.611270
  H       5.286672     -9.465265     10.343484
  H       6.788249     -7.478559     10.219119
  H       6.525494     -5.850428      8.348440
  H       4.771433     -6.198390      6.630864
  H       2.486309     -6.005538      4.934846
  H       0.698353     -4.319099      5.195385
  N      -4.410826     -2.269965      4.749385
  H      -3.732506     -1.506473      4.705263
  H      -4.900588     -2.187630      5.643906
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.024306362301
  N      -3.193238     -3.354781      2.177421
  C      -2.886223     -4.300686      1.103030
  C      -2.675995     -5.695185      1.676428
  N      -3.708137     -6.006676      2.695038
  C      -5.009227     -6.375623      2.085408
  C      -6.142825     -6.086429      3.060863
  N      -5.922244     -4.783127      3.683295
  Mo     -4.067371     -4.096789      3.815166
  N      -2.923105     -5.057465      5.130208
  C      -2.309458     -6.315278      4.690761
  C      -3.230519     -7.001065      3.688173
  H      -2.133703     -7.003776      5.532494
  H      -1.315155     -6.141046      4.239595
  H      -4.114528     -7.384257      4.216967
  H      -2.732758     -7.848268      3.180239
  H      -7.095098     -6.119082      2.501033
  H      -6.207220     -6.891546      3.820856
  H      -5.131508     -5.744519      1.194142
  H      -5.004043     -7.433783      1.764130
  H      -1.960702     -4.025813      0.569031
  H      -3.690655     -4.317573      0.339424
  H      -1.703052     -5.723211      2.184019
  H      -2.671944     -6.463653      0.881240
  C      -3.087574     -1.528292      0.455092
  C      -2.890156     -1.943280      1.916341
  C      -1.483335     -1.531811      2.452065
  C      -0.346841     -2.382709      1.963859
  C      -0.039986     -3.581204      2.624166
  C       0.970401     -4.423309      2.162485
  C       1.727601     -4.087914      1.032578
  C       2.870801     -4.965815      0.569286
  C       4.193984     -4.577852      1.201294
  C       5.177749     -3.910873      0.461467
  C       6.384127     -3.527442      1.054064
  C       6.624987     -3.808992      2.399922
  C       5.651165     -4.476887      3.148524
  C       4.448578     -4.854667      2.552165
  C       1.432547     -2.884807      0.376961
  C       0.411666     -2.048695      0.832309
  C      -7.896420     -5.019871      5.199849
  C      -7.107411     -4.126714      4.238111
  C      -8.005831     -3.540267      3.115930
  C      -9.066636     -2.617812      3.650962
  C     -10.411402     -3.008252      3.734297
  C     -11.375127     -2.165301      4.285068
  C     -11.027320     -0.897375      4.771800
  C     -12.073448      0.004003      5.391012
  C     -12.707505     -0.586436      6.633626
  C     -14.092855     -0.766184      6.724043
  C     -14.672634     -1.312961      7.872702
  C     -13.869639     -1.689170      8.950289
  C     -12.484072     -1.515954      8.870562
  C     -11.910283     -0.972215      7.721870
  C      -9.686327     -0.503357      4.685646
  C      -8.721284     -1.347797      4.133913
  C      -3.432234     -5.758977      7.469501
  C      -2.806516     -4.702019      6.550103
  C      -1.381721     -4.264901      7.002217
  C      -0.267559     -5.271907      6.889398
  C      -0.153981     -6.364258      7.766109
  C       0.863546     -7.306314      7.618298
  C       1.813754     -7.189686      6.594042
  C       2.939252     -8.192750      6.453582
  C       4.025833     -7.987868      7.489410
  C       4.176576     -8.877125      8.560346
  C       5.160196     -8.670385      9.531377
  C       6.010350     -7.567038      9.442332
  C       5.870191     -6.673273      8.376203
  C       4.885944     -6.882919      7.410334
  C       1.722116     -6.085529      5.740235
  C       0.705319     -5.142568      5.889740
  H      -4.088856     -1.814308      0.102306
  H      -2.343833     -1.981241     -0.215751
  H      -2.994945     -0.436279      0.364099
  H      -3.610704     -1.360957      2.512576
  H      -1.310547     -0.475292      2.189744
  H      -1.526592     -1.593961      3.550838
  H      -0.622776     -3.860065      3.503557
  H       1.177133     -5.355924      2.694250
  H       2.964900     -4.901287     -0.524881
  H       2.644508     -6.015769      0.813735
  H       4.994481     -3.689812     -0.592923
  H       7.138757     -3.008541      0.459870
  H       7.567385     -3.513007      2.863796
  H       5.830769     -4.705985      4.201117
  H       3.688996     -5.368246      3.144967
  H       2.015802     -2.595185     -0.500980
  H       0.202620     -1.115672      0.302938
  H      -7.232282     -5.423535      5.978191
  H      -8.695250     -4.444915      5.688756
  H      -8.370283     -5.864630      4.676671
  H      -6.733177     -3.263758      4.808871
  H      -7.340465     -2.994933      2.428798
  H      -8.474888     -4.359217      2.547302
  H     -10.703307     -3.993734      3.362251
  H     -12.414218     -2.498290      4.348023
  H     -11.605954      0.970143      5.641391
  H     -12.865528      0.220621      4.656452
  H     -14.724900     -0.473172      5.881881
  H     -15.755015     -1.446694      7.922926
  H     -14.318917     -2.117321      9.848037
  H     -11.848006     -1.809050      9.708115
  H     -10.826018     -0.852518      7.658847
  H      -9.395206      0.482720      5.056808
  H      -7.678980     -1.020743      4.081023
  H      -4.475777     -5.935417      7.170487
  H      -2.902752     -6.721606      7.439340
  H      -3.424795     -5.414255      8.514585
  H      -3.412384     -3.789248      6.654960
  H      -1.117003     -3.374470      6.411418
  H      -1.471657     -3.935213      8.051649
  H      -0.869062     -6.476470      8.583420
  H       0.928549     -8.143634      8.318010
  H       3.372451     -8.105085      5.445021
  H       2.541800     -9.214836      6.547877
  H       3.515932     -9.744714      8.631851
  H       5.262904     -9.375409     10.358565
  H       6.780641     -7.403524     10.197896
  H       6.532307     -5.808879      8.296826
  H       4.776250     -6.174985      6.584666
  H       2.462625     -5.959280      4.946756
  H       0.663426     -4.286908      5.213337
  N      -4.418088     -2.274069      4.726071
  H      -3.737223     -1.512206      4.684070
  H      -4.910326     -2.189056      5.619317
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.024214571592
  N      -3.192587     -3.299141      2.239488
  C      -2.911016     -4.218183      1.135199
  C      -2.706846     -5.627849      1.671085
  N      -3.728736     -5.961732      2.693259
  C      -5.041399     -6.305539      2.094133
  C      -6.155747     -6.038988      3.095852
  N      -5.918844     -4.752146      3.744070
  Mo     -4.060499     -4.074014      3.865479
  N      -2.896498     -5.070151      5.134834
  C      -2.301148     -6.324906      4.658171
  C      -3.244959     -6.982498      3.658891
  H      -2.114260     -7.031145      5.482776
  H      -1.315112     -6.146066      4.192187
  H      -4.125406     -7.367301      4.191473
  H      -2.761175     -7.823817      3.128345
  H      -7.114247     -6.052533      2.545108
  H      -6.217881     -6.860781      3.836830
  H      -5.172310     -5.647907      1.223887
  H      -5.049328     -7.354307      1.742780
  H      -1.984507     -3.942609      0.601677
  H      -3.720658     -4.200518      0.378200
  H      -1.733999     -5.675483      2.173162
  H      -2.714823     -6.375347      0.856144
  C      -3.070823     -1.423740      0.565732
  C      -2.869270     -1.883431      2.011952
  C      -1.450429     -1.517521      2.554435
  C      -0.331914     -2.371518      2.033251
  C      -0.068490     -3.613228      2.628930
  C       0.910067     -4.466768      2.122325
  C       1.687607     -4.095474      1.015869
  C       2.788296     -4.994008      0.487521
  C       4.117550     -4.770561      1.180987
  C       5.148535     -4.058071      0.555553
  C       6.366661     -3.839624      1.205801
  C       6.575239     -4.341248      2.492030
  C       5.556906     -5.063105      3.121779
  C       4.341398     -5.272350      2.470737
  C       1.447540     -2.841552      0.436766
  C       0.449564     -1.999361      0.930238
  C      -7.883611     -5.007873      5.267571
  C      -7.096180     -4.096335      4.324016
  C      -7.991369     -3.488927      3.210972
  C      -9.069994     -2.585137      3.740956
  C     -10.414522     -2.983515      3.764376
  C     -11.404889     -2.154328      4.287786
  C     -11.084332     -0.893029      4.808002
  C     -12.165449      0.002591      5.371857
  C     -12.894587     -0.589384      6.560039
  C     -14.282965     -0.767482      6.533904
  C     -14.959688     -1.311406      7.629728
  C     -14.252304     -1.684531      8.773003
  C     -12.864312     -1.512841      8.810520
  C     -12.193604     -0.973873      7.713381
  C      -9.742134     -0.494266      4.790336
  C      -8.749965     -1.323893      4.264678
  C      -3.330110     -5.807174      7.478449
  C      -2.734175     -4.738762      6.554273
  C      -1.300198     -4.286947      6.965758
  C      -0.167808     -5.271890      6.826649
  C      -0.021920     -6.368441      7.693282
  C       1.024551     -7.276660      7.538760
  C       1.977261     -7.116875      6.522551
  C       3.137402     -8.078843      6.384485
  C       4.216806     -7.845314      7.421679
  C       4.392813     -8.737353      8.485993
  C       5.369177     -8.509174      9.459819
  C       6.186860     -7.381024      9.380017
  C       6.021551     -6.483818      8.320083
  C       5.044499     -6.714737      7.351959
  C       1.852172     -6.009857      5.677038
  C       0.800707     -5.106186      5.827129
  H      -4.082647     -1.673293      0.215217
  H      -2.346395     -1.874370     -0.127404
  H      -2.951830     -0.331880      0.509538
  H      -3.572024     -1.301078      2.627478
  H      -1.258281     -0.455070      2.333533
  H      -1.493233     -1.622064      3.650168
  H      -0.669248     -3.918618      3.488198
  H       1.078375     -5.433969      2.603062
  H       2.913066     -4.820722     -0.591874
  H       2.498052     -6.048040      0.617046
  H       4.993232     -3.665265     -0.452347
  H       7.156752     -3.278961      0.702562
  H       7.527120     -4.176349      2.999444
  H       5.713638     -5.472791      4.121899
  H       3.559276     -5.856284      2.960973
  H       2.046024     -2.523819     -0.420851
  H       0.274651     -1.033278      0.449879
  H      -7.220158     -5.431302      6.035615
  H      -8.678949     -4.438704      5.769833
  H      -8.362265     -5.839598      4.728640
  H      -6.715548     -3.246291      4.907770
  H      -7.321767     -2.929276      2.539328
  H      -8.447490     -4.301898      2.623760
  H     -10.686065     -3.962182      3.360272
  H     -12.444797     -2.490557      4.297598
  H     -11.714097      0.965761      5.660365
  H     -12.905389      0.226228      4.586624
  H     -14.839965     -0.477196      5.639753
  H     -16.042357     -1.444829      7.587468
  H     -14.776907     -2.109983      9.630196
  H     -12.302411     -1.802673      9.700598
  H     -11.108248     -0.852223      7.746122
  H      -9.473121      0.488233      5.187031
  H      -7.708388     -0.991106      4.256261
  H      -4.382920     -5.977380      7.210696
  H      -2.804153     -6.770349      7.416076
  H      -3.286378     -5.475843      8.526751
  H      -3.338151     -3.827637      6.692905
  H      -1.064648     -3.391227      6.370310
  H      -1.369630     -3.960056      8.017324
  H      -0.733315     -6.509557      8.509331
  H       1.114114     -8.118350      8.230524
  H       3.569029     -7.977518      5.376272
  H       2.772802     -9.113201      6.479033
  H       3.757648     -9.624239      8.550800
  H       5.491536     -9.216985     10.281889
  H       6.950860     -7.200707     10.138064
  H       6.658261     -5.599972      8.247697
  H       4.915743     -6.003496      6.531810
  H       2.596683     -5.842941      4.895873
  H       0.732144     -4.250081      5.153696
  N      -4.391880     -2.260058      4.809487
  H      -3.706438     -1.505897      4.768583
  H      -4.873648     -2.196436      5.707306
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.024471988941
  N      -3.200149     -3.297082      2.218245
  C      -2.921023     -4.212341      1.110168
  C      -2.716603     -5.624201      1.640434
  N      -3.734607     -5.961746      2.665288
  C      -5.048658     -6.306633      2.069617
  C      -6.159792     -6.042633      3.075222
  N      -5.922331     -4.756176      3.724278
  Mo     -4.064074     -4.078052      3.843506
  N      -2.897910     -5.077585      5.108081
  C      -2.300034     -6.328593      4.624683
  C      -3.245166     -6.985477      3.625700
  H      -2.107590     -7.037675      5.445502
  H      -1.316332     -6.144655      4.155793
  H      -4.122641     -7.375487      4.159292
  H      -2.760139     -7.822835      3.090129
  H      -7.120042     -6.056435      2.527493
  H      -6.218549     -6.865223      3.815464
  H      -5.182970     -5.648967      1.199938
  H      -5.056424     -7.355273      1.717990
  H      -1.995479     -3.935291      0.575760
  H      -3.732220     -4.191718      0.354924
  H      -1.743115     -5.674666      2.139817
  H      -2.727561     -6.368693      0.822820
  C      -3.063985     -1.411982      0.555451
  C      -2.869880     -1.881421      1.999456
  C      -1.452060     -1.525062      2.551541
  C      -0.332610     -2.376169      2.027236
  C      -0.076301     -3.626257      2.608766
  C       0.905311     -4.475264      2.100322
  C       1.694337     -4.090498      1.005953
  C       2.799932     -4.981912      0.471850
  C       4.104252     -4.817908      1.225311
  C       5.129278     -4.001370      0.730467
  C       6.319380     -3.833409      1.444269
  C       6.507307     -4.491983      2.661348
  C       5.497071     -5.321311      3.157176
  C       4.308643     -5.478955      2.444234
  C       1.461673     -2.828179      0.442585
  C       0.459612     -1.991046      0.936831
  C      -7.876804     -5.022011      5.258776
  C      -7.098668     -4.105646      4.312226
  C      -8.001824     -3.500565      3.204251
  C      -9.079487     -2.597989      3.738295
  C     -10.422114     -3.001770      3.774427
  C     -11.412014     -2.172952      4.299091
  C     -11.092986     -0.907038      4.808821
  C     -12.174829     -0.012891      5.372541
  C     -12.884474     -0.587874      6.581231
  C     -14.277015     -0.732511      6.591653
  C     -14.938454     -1.255291      7.706864
  C     -14.211333     -1.640472      8.833615
  C     -12.819046     -1.502532      8.834583
  C     -12.163657     -0.984823      7.718039
  C      -9.752442     -0.503400      4.779961
  C      -8.760668     -1.332330      4.252161
  C      -3.335147     -5.836128      7.444599
  C      -2.745415     -4.755810      6.530623
  C      -1.318065     -4.292337      6.952635
  C      -0.173800     -5.262613      6.808531
  C      -0.016037     -6.361638      7.669779
  C       1.042038     -7.256028      7.513128
  C       1.995874     -7.077873      6.501100
  C       3.169623     -8.023045      6.360165
  C       4.245909     -7.777107      7.397579
  C       4.413786     -8.652930      8.476588
  C       5.385721     -8.412351      9.451763
  C       6.207101     -7.287827      9.358724
  C       6.050108     -6.406865      8.284038
  C       5.077501     -6.650270      7.314393
  C       1.859128     -5.967702      5.661558
  C       0.794711     -5.079691      5.811695
  H      -4.073775     -1.659908      0.198088
  H      -2.335685     -1.857942     -0.136657
  H      -2.945152     -0.319741      0.507023
  H      -3.572449     -1.299714      2.615646
  H      -1.255693     -0.460886      2.342997
  H      -1.500761     -1.640777      3.645922
  H      -0.685269     -3.941645      3.458753
  H       1.066706     -5.447767      2.572431
  H       2.965249     -4.752241     -0.591429
  H       2.491837     -6.036568      0.534737
  H       4.990736     -3.485003     -0.222643
  H       7.105155     -3.189883      1.043953
  H       7.438260     -4.367011      3.216664
  H       5.640002     -5.856850      4.098175
  H       3.537029     -6.154264      2.820634
  H       2.068147     -2.500353     -0.405532
  H       0.291299     -1.018246      0.467817
  H      -7.206594     -5.445520      6.020868
  H      -8.670028     -4.456273      5.768266
  H      -8.356943     -5.853764      4.721286
  H      -6.718952     -3.254603      4.894936
  H      -7.336580     -2.940245      2.528832
  H      -8.459652     -4.314574      2.619929
  H     -10.692815     -3.983607      3.377556
  H     -12.450756     -2.512461      4.317048
  H     -11.730057      0.960383      5.636972
  H     -12.927506      0.188993      4.593630
  H     -14.849502     -0.433891      5.710182
  H     -16.024661     -1.363293      7.692451
  H     -14.723851     -2.049810      9.705816
  H     -12.241539     -1.802613      9.711165
  H     -11.075269     -0.889565      7.722672
  H      -9.484689      0.483031      5.167636
  H      -7.720643     -0.995290      4.233794
  H      -4.383076     -6.019837      7.166915
  H      -2.794925     -6.791453      7.383551
  H      -3.305254     -5.507990      8.494332
  H      -3.358557     -3.851272      6.672981
  H      -1.090071     -3.387798      6.367637
  H      -1.395925     -3.977931      8.007339
  H      -0.727248     -6.515275      8.483764
  H       1.139972     -8.100413      8.200439
  H       3.599574     -7.912200      5.352289
  H       2.819534     -9.062643      6.451669
  H       3.776281     -9.537304      8.551539
  H       5.502041     -9.107674     10.285263
  H       6.967765     -7.097961     10.117762
  H       6.689785     -5.526111      8.201095
  H       4.954838     -5.951446      6.482706
  H       2.605978     -5.782679      4.887263
  H       0.717595     -4.221625      5.141648
  N      -4.393525     -2.267661      4.795272
  H      -3.710631     -1.511845      4.750890
  H      -4.873120     -2.203693      5.693822
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.024822624599
  N      -3.206402     -3.294187      2.183532
  C      -2.928231     -4.208787      1.074733
  C      -2.721670     -5.620986      1.603555
  N      -3.735545     -5.960009      2.631880
  C      -5.050290     -6.309341      2.040306
  C      -6.159140     -6.046164      3.048532
  N      -5.922956     -4.758095      3.695004
  Mo     -4.065654     -4.077147      3.810358
  N      -2.896909     -5.075099      5.073668
  C      -2.294445     -6.322631      4.587604
  C      -3.239398     -6.982930      3.590057
  H      -2.096179     -7.032024      5.406686
  H      -1.312821     -6.133765      4.116074
  H      -4.113439     -7.377954      4.125550
  H      -2.751808     -7.817158      3.051977
  H      -7.121122     -6.063201      2.503951
  H      -6.213184     -6.867731      3.790265
  H      -5.188652     -5.654375      1.169211
  H      -5.056481     -7.358873      1.691428
  H      -2.004370     -3.930364      0.538274
  H      -3.741315     -4.189285      0.321385
  H      -1.746952     -5.671457      2.099908
  H      -2.734785     -6.364918      0.785489
  C      -3.058437     -1.406429      0.524438
  C      -2.872216     -1.878962      1.968449
  C      -1.456733     -1.526336      2.528951
  C      -0.335321     -2.377228      2.008178
  C      -0.084534     -3.630164      2.586407
  C       0.901452     -4.477585      2.084037
  C       1.700840     -4.088325      0.998511
  C       2.813558     -4.975774      0.469819
  C       4.085918     -4.866733      1.284267
  C       5.096974     -3.962574      0.933664
  C       6.251056     -3.842032      1.712765
  C       6.417901     -4.636038      2.849802
  C       5.423640     -5.554379      3.198678
  C       4.270363     -5.664548      2.421644
  C       1.473312     -2.823578      0.438849
  C       0.466612     -1.987959      0.926779
  C      -7.864858     -5.033682      5.243593
  C      -7.098341     -4.113654      4.291032
  C      -8.012266     -3.513231      3.189232
  C      -9.088353     -2.612817      3.730095
  C     -10.428401     -3.023147      3.784033
  C     -11.416337     -2.195997      4.314819
  C     -11.097949     -0.925640      4.813782
  C     -12.178317     -0.035306      5.385266
  C     -12.858279     -0.596414      6.617800
  C     -14.252769     -0.707842      6.675644
  C     -14.888506     -1.212514      7.813808
  C     -14.133222     -1.612958      8.916461
  C     -12.738832     -1.508679      8.869866
  C     -12.109190     -1.008871      7.730506
  C      -9.759842     -0.515658      4.767714
  C      -8.770054     -1.342688      4.233076
  C      -3.342697     -5.850933      7.403190
  C      -2.757425     -4.760130      6.498949
  C      -1.337402     -4.286164      6.933988
  C      -0.182551     -5.243105      6.786625
  C      -0.017366     -6.346914      7.640177
  C       1.050475     -7.229396      7.481710
  C       2.007869     -7.032635      6.476567
  C       3.193412     -7.963028      6.333518
  C       4.261780     -7.711922      7.377752
  C       4.415718     -8.578001      8.466723
  C       5.378719     -8.331546      9.449121
  C       6.204997     -7.210747      9.353664
  C       6.061909     -6.339503      8.269254
  C       5.098177     -6.588880      7.292194
  C       1.863877     -5.917133      5.645286
  C       0.788644     -5.042506      5.795634
  H      -4.065195     -1.656791      0.160417
  H      -2.324474     -1.849151     -0.163761
  H      -2.942339     -0.313808      0.478757
  H      -3.576670     -1.296986      2.582255
  H      -1.257386     -0.461747      2.325355
  H      -1.511877     -1.645640      3.622653
  H      -0.700617     -3.948412      3.430195
  H       1.058113     -5.450601      2.556513
  H       3.023852     -4.699287     -0.574157
  H       2.489680     -6.027262      0.472181
  H       4.975238     -3.339253      0.044362
  H       7.026630     -3.129441      1.425560
  H       7.321678     -4.547709      3.454787
  H       5.552513     -6.196891      4.072289
  H       3.514836     -6.411706      2.675230
  H       2.087187     -2.492706     -0.402702
  H       0.303543     -1.012900      0.460646
  H      -7.186279     -5.454757      5.999611
  H      -8.655888     -4.471426      5.760254
  H      -8.346159     -5.867191      4.709921
  H      -6.719440     -3.260240      4.870826
  H      -7.353610     -2.951568      2.508499
  H      -8.472032     -4.329098      2.609139
  H     -10.698814     -4.008366      3.395487
  H     -12.453292     -2.540015      4.345744
  H     -11.740491      0.947809      5.624329
  H     -12.948865      0.144968      4.618699
  H     -14.847425     -0.398341      5.812826
  H     -15.976803     -1.295037      7.835947
  H     -14.625569     -2.008658      9.806380
  H     -12.139263     -1.821623      9.726907
  H     -11.019352     -0.940264      7.698034
  H      -9.492592      0.474348      5.146471
  H      -7.732043     -1.000621      4.201095
  H      -4.384964     -6.048298      7.113827
  H      -2.788388     -6.798355      7.346104
  H      -3.328716     -5.524812      8.453833
  H      -3.379950     -3.862170      6.642165
  H      -1.115210     -3.373290      6.359832
  H      -1.424749     -3.984361      7.991590
  H      -0.730564     -6.513542      8.449860
  H       1.153316     -8.078279      8.162701
  H       3.626524     -7.838472      5.328643
  H       2.855314     -9.007371      6.415114
  H       3.774958     -9.459850      8.543305
  H       5.484588     -9.019419     10.290141
  H       6.958871     -7.016411     10.118297
  H       6.705386     -5.461732      8.184354
  H       4.985724     -5.897326      6.453132
  H       2.614013     -5.715042      4.878698
  H       0.706563     -4.180429      5.131362
  N      -4.395629     -2.268358      4.764446
  H      -3.715657     -1.510233      4.715264
  H      -4.871085     -2.202292      5.665004
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.025179313002
  N      -3.210854     -3.288873      2.149504
  C      -2.933402     -4.202679      1.039929
  C      -2.724607     -5.615231      1.567188
  N      -3.734627     -5.956055      2.598616
  C      -5.049892     -6.309779      2.010833
  C      -6.156616     -6.047902      3.021619
  N      -5.922002     -4.758375      3.665850
  Mo     -4.065904     -4.074081      3.777527
  N      -2.894470     -5.070394      5.039487
  C      -2.287447     -6.314501      4.550883
  C      -3.232043     -6.978169      3.554632
  H      -2.083513     -7.024116      5.368302
  H      -1.307878     -6.120730      4.076871
  H      -4.102771     -7.378112      4.091812
  H      -2.741833     -7.809291      3.014174
  H      -7.120204     -6.068165      2.479991
  H      -6.205997     -6.868618      3.764603
  H      -5.192223     -5.657239      1.138546
  H      -5.054342     -7.360078      1.664345
  H      -2.011124     -3.922804      0.501621
  H      -3.748208     -4.184216      0.288325
  H      -1.748791     -5.665565      2.060833
  H      -2.739482     -6.358501      0.748576
  C      -3.051356     -1.398607      0.493816
  C      -2.873325     -1.873976      1.937897
  C      -1.460596     -1.524725      2.507436
  C      -0.337074     -2.375248      1.990439
  C      -0.092885     -3.631552      2.564552
  C       0.897416     -4.477467      2.068570
  C       1.708493     -4.083149      0.993332
  C       2.828219     -4.967014      0.470857
  C       4.063002     -4.919721      1.345809
  C       5.052499     -3.946266      1.155079
  C       6.164538     -3.882382      1.998939
  C       6.311903     -4.802386      3.039995
  C       5.341465     -5.790580      3.226304
  C       4.229249     -5.844214      2.385718
  C       1.487345     -2.815383      0.438287
  C       0.475772     -1.981290      0.919339
  C      -7.850843     -5.044618      5.228645
  C      -7.096442     -4.120461      4.270350
  C      -8.021367     -3.524841      3.175036
  C      -9.096637     -2.627667      3.722874
  C     -10.433631     -3.045371      3.793479
  C     -11.420411     -2.220938      4.330428
  C     -11.103961     -0.946342      4.819711
  C     -12.183687     -0.060850      5.398827
  C     -12.834316     -0.608617      6.653464
  C     -14.228462     -0.687084      6.757037
  C     -14.838575     -1.173993      7.916662
  C     -14.057511     -1.589781      8.995421
  C     -12.663354     -1.518916      8.902958
  C     -12.059377     -1.036681      7.742263
  C      -9.768757     -0.529180      4.757542
  C      -8.780143     -1.353296      4.216117
  C      -3.347843     -5.862359      7.362416
  C      -2.767184     -4.761797      6.467180
  C      -1.354313     -4.277648      6.914337
  C      -0.189320     -5.221549      6.764042
  C      -0.016427     -6.329333      7.610734
  C       1.060728     -7.200218      7.450648
  C       2.020762     -6.986108      6.451651
  C       3.217506     -7.902104      6.306716
  C       4.279363     -7.644384      7.355872
  C       4.420281     -8.498789      8.455833
  C       5.375609     -8.245112      9.443722
  C       6.207152     -7.128604      9.343048
  C       6.077071     -6.269011      8.247852
  C       5.120962     -6.525690      7.265112
  C       1.869174     -5.866159      5.627683
  C       0.783752     -5.004455      5.778216
  H      -4.054952     -1.651416      0.122949
  H      -2.311625     -1.838148     -0.190234
  H      -2.938017     -0.305623      0.450795
  H      -3.580053     -1.291811      2.548915
  H      -1.258403     -0.459658      2.309204
  H      -1.522595     -1.647851      3.600360
  H      -0.717076     -3.953027      3.401146
  H       1.048419     -5.451481      2.540667
  H       3.086600     -4.642921     -0.548293
  H       2.489656     -6.011726      0.408590
  H       4.946220     -3.223633      0.342270
  H       6.924012     -3.115096      1.836991
  H       7.183831     -4.757566      3.694445
  H       5.458020     -6.531529      4.020000
  H       3.496870     -6.646217      2.504203
  H       2.109611     -2.481085     -0.395679
  H       0.318783     -1.003564      0.456752
  H      -7.163742     -5.463319      5.978262
  H      -8.639638     -4.486179      5.752772
  H      -8.333188     -5.879819      4.698631
  H      -6.718540     -3.264741      4.847402
  H      -7.369677     -2.961142      2.489303
  H      -8.482341     -4.342710      2.598837
  H     -10.702735     -4.033828      3.412382
  H     -12.455207     -2.570117      4.373450
  H     -11.754303      0.931739      5.613534
  H     -12.971129      0.097784      4.644820
  H     -14.843486     -0.366600      5.912732
  H     -15.927193     -1.231228      7.974043
  H     -14.529774     -1.972103      9.901899
  H     -12.043653     -1.844770      9.740635
  H     -10.969927     -0.994477      7.674072
  H      -9.503052      0.464261      5.128251
  H      -7.744537     -1.005560      4.171338
  H      -4.384467     -6.072663      7.062128
  H      -2.780295     -6.802100      7.309330
  H      -3.348833     -5.538168      8.413696
  H      -3.398649     -3.870208      6.611086
  H      -1.138077     -3.357105      6.350268
  H      -1.450442     -3.987729      7.974459
  H      -0.730997     -6.508058      8.416619
  H       1.168764     -8.052945      8.125973
  H       3.652251     -7.765843      5.304124
  H       2.891290     -8.950738      6.380841
  H       3.775961     -9.377663      8.536294
  H       5.471708     -8.924035     10.293123
  H       6.955212     -6.928749     10.111928
  H       6.724649     -5.394698      8.158785
  H       5.018109     -5.842893      6.417786
  H       2.621718     -5.648138      4.868075
  H       0.696340     -4.139080      5.118956
  N      -4.397014     -2.266633      4.733457
  H      -3.719775     -1.506405      4.679532
  H      -4.868465     -2.198779      5.635952
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.025560890101
  N      -3.215627     -3.299454      2.104185
  C      -2.933289     -4.220469      1.001997
  C      -2.719663     -5.629032      1.538878
  N      -3.727870     -5.965032      2.573552
  C      -5.041325     -6.329384      1.988476
  C      -6.149591     -6.062923      2.996812
  N      -5.920042     -4.767494      3.631200
  Mo     -4.066255     -4.076834      3.738219
  N      -2.894881     -5.060722      5.009739
  C      -2.280271     -6.303673      4.529260
  C      -3.220459     -6.978722      3.535594
  H      -2.072590     -7.007824      5.350331
  H      -1.301395     -6.107702      4.054370
  H      -4.088450     -7.381357      4.075313
  H      -2.725142     -7.809696      2.999591
  H      -7.113687     -6.091654      2.456614
  H      -6.194070     -6.878238      3.746257
  H      -5.186604     -5.685929      1.109854
  H      -5.041467     -7.382848      1.651961
  H      -2.013353     -3.939871      0.460522
  H      -3.749160     -4.212900      0.251026
  H      -1.742388     -5.673262      2.030806
  H      -2.733393     -6.377765      0.725295
  C      -3.054407     -1.420604      0.436073
  C      -2.883804     -1.885217      1.884813
  C      -1.477128     -1.523430      2.460501
  C      -0.345924     -2.371761      1.956006
  C      -0.093737     -3.620385      2.544095
  C       0.910513     -4.460154      2.065957
  C       1.725968     -4.067764      0.993606
  C       2.865307     -4.940787      0.495050
  C       4.059463     -4.913938      1.425105
  C       4.996529     -3.873355      1.375427
  C       6.061308     -3.827503      2.278723
  C       6.214212     -4.830970      3.239029
  C       5.298030     -5.884908      3.283681
  C       4.231957     -5.921021      2.384038
  C       1.493525     -2.809928      0.421658
  C       0.469780     -1.981046      0.886159
  C      -7.836362     -5.056646      5.209179
  C      -7.094667     -4.134611      4.238472
  C      -8.032006     -3.551349      3.146778
  C      -9.103897     -2.653683      3.700568
  C     -10.437425     -3.077151      3.798250
  C     -11.418756     -2.251748      4.343542
  C     -11.100313     -0.970623      4.814409
  C     -12.173780     -0.087174      5.407373
  C     -12.777414     -0.616443      6.693596
  C     -14.166615     -0.658780      6.863825
  C     -14.732635     -1.123535      8.054368
  C     -13.911670     -1.553604      9.097414
  C     -12.522340     -1.519269      8.938039
  C     -11.962424     -1.058663      7.746758
  C      -9.768662     -0.547342      4.724218
  C      -8.785609     -1.372534      4.174262
  C      -3.369347     -5.851534      7.329009
  C      -2.785914     -4.748320      6.438459
  C      -1.379865     -4.260092      6.901822
  C      -0.212324     -5.200723      6.755280
  C      -0.041095     -6.309767      7.600441
  C       1.034287     -7.182683      7.438666
  C       1.993336     -6.969560      6.438622
  C       3.187291     -7.888890      6.288130
  C       4.254548     -7.629688      7.331358
  C       4.379458     -8.462778      8.449616
  C       5.338480     -8.205010      9.432637
  C       6.189920     -7.105847      9.308796
  C       6.076076     -6.267936      8.195304
  C       5.116190     -6.528686      7.217157
  C       1.844254     -5.847256      5.617161
  C       0.761349     -4.982822      5.770456
  H      -4.052182     -1.686757      0.059029
  H      -2.304383     -1.857847     -0.238159
  H      -2.951701     -0.326968      0.385341
  H      -3.598281     -1.303094      2.487144
  H      -1.279253     -0.458880      2.255177
  H      -1.545001     -1.638235      3.553935
  H      -0.719713     -3.939432      3.380091
  H       1.068890     -5.426372      2.551504
  H       3.164553     -4.588785     -0.503375
  H       2.530391     -5.983298      0.391687
  H       4.885213     -3.084393      0.627610
  H       6.780746     -3.008117      2.226598
  H       7.049950     -4.798850      3.939812
  H       5.421370     -6.688905      4.012143
  H       3.543223     -6.769184      2.390012
  H       2.118533     -2.478047     -0.411222
  H       0.307169     -1.009307      0.413108
  H      -7.140063     -5.466727      5.955144
  H      -8.623381     -4.499395      5.736950
  H      -8.318737     -5.897785      4.688617
  H      -6.718906     -3.272300      4.807502
  H      -7.388782     -2.989078      2.451998
  H      -8.495376     -4.374254      2.579819
  H     -10.708180     -4.070781      3.432146
  H     -12.450988     -2.605210      4.407815
  H     -11.752067      0.915535      5.588378
  H     -12.986128      0.045812      4.675264
  H     -14.813197     -0.327992      6.047495
  H     -15.818382     -1.152940      8.163667
  H     -14.349572     -1.919169     10.027734
  H     -11.871727     -1.857370      9.746911
  H     -10.876914     -1.045676      7.625719
  H      -9.501300      0.451000      5.080145
  H      -7.752661     -1.020245      4.108543
  H      -4.399459     -6.073338      7.014778
  H      -2.791382     -6.785437      7.288263
  H      -3.389053     -5.523376      8.378855
  H      -3.423778     -3.860335      6.574039
  H      -1.161429     -3.336157      6.344287
  H      -1.486009     -3.977053      7.962858
  H      -0.756183     -6.488360      8.405903
  H       1.140184     -8.037111      8.112115
  H       3.616809     -7.753954      5.283394
  H       2.859585     -8.936788      6.365150
  H       3.720033     -9.328511      8.547987
  H       5.422219     -8.867174     10.296441
  H       6.941179     -6.902995     10.073757
  H       6.739299     -5.407525      8.087986
  H       5.025895     -5.862843      6.355144
  H       2.596444     -5.629486      4.856903
  H       0.675747     -4.115695      5.113303
  N      -4.403075     -2.265999      4.684242
  H      -3.730158     -1.501729      4.621786
  H      -4.870322     -2.189968      5.588962
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.026061469131
  N      -3.206404     -3.300081      2.064996
  C      -2.914408     -4.230854      0.974257
  C      -2.696309     -5.633265      1.526195
  N      -3.707565     -5.961765      2.559954
  C      -5.015956     -6.338520      1.972218
  C      -6.130896     -6.066615      2.972402
  N      -5.910857     -4.764077      3.595071
  Mo     -4.060500     -4.063498      3.703752
  N      -2.894497     -5.030668      4.992162
  C      -2.269770     -6.273470      4.527452
  C      -3.200204     -6.963266      3.533746
  H      -2.062519     -6.969409      5.355541
  H      -1.289105     -6.076979      4.055928
  H      -4.067916     -7.366960      4.073246
  H      -2.696917     -7.795866      3.007711
  H      -7.093184     -6.106672      2.429856
  H      -6.172117     -6.875303      3.729534
  H      -5.160661     -5.705628      1.085719
  H      -5.009781     -7.395535      1.647221
  H      -1.995210     -3.950032      0.432222
  H      -3.728657     -4.238004      0.221051
  H      -1.719073     -5.668637      2.020359
  H      -2.704512     -6.389724      0.719758
  C      -3.048409     -1.438384      0.379806
  C      -2.881871     -1.887120      1.834506
  C      -1.479174     -1.509154      2.408882
  C      -0.343061     -2.357723      1.914764
  C      -0.069389     -3.588711      2.530890
  C       0.943413     -4.425802      2.065871
  C       1.740623     -4.050918      0.974373
  C       2.886262     -4.921774      0.487469
  C       4.061937     -4.902300      1.440871
  C       4.934549     -3.807088      1.494052
  C       5.979723     -3.771699      2.419637
  C       6.177321     -4.838151      3.300877
  C       5.326360     -5.944315      3.243058
  C       4.277937     -5.970386      2.321800
  C       1.484437     -2.812707      0.371519
  C       0.456971     -1.983537      0.827456
  C      -7.816824     -5.057417      5.185062
  C      -7.087434     -4.137557      4.202508
  C      -8.036788     -3.568024      3.113588
  C      -9.109926     -2.676202      3.674320
  C     -10.438076     -3.110426      3.796029
  C     -11.416963     -2.290053      4.353185
  C     -11.101647     -1.003545      4.811725
  C     -12.171135     -0.129225      5.424499
  C     -12.721952     -0.649490      6.738276
  C     -14.101836     -0.664906      6.975990
  C     -14.617590     -1.117696      8.193513
  C     -13.754963     -1.563416      9.195763
  C     -12.374952     -1.556493      8.968519
  C     -11.865124     -1.107063      7.750624
  C      -9.775767     -0.568816      4.695452
  C      -8.795247     -1.389306      4.134049
  C      -3.402730     -5.809659      7.308172
  C      -2.808929     -4.708925      6.420851
  C      -1.409162     -4.222920      6.902902
  C      -0.245863     -5.169505      6.767629
  C      -0.087223     -6.277712      7.616068
  C       0.979625     -7.161777      7.458433
  C       1.941289     -6.961613      6.458383
  C       3.125578     -7.894207      6.310816
  C       4.191669     -7.643276      7.357435
  C       4.291959     -8.463108      8.488128
  C       5.248740     -8.210652      9.474470
  C       6.122670     -7.130223      9.341831
  C       6.033264     -6.305696      8.216380
  C       5.075341     -6.560940      7.234669
  C       1.804948     -5.840097      5.633136
  C       0.731263     -4.963408      5.784157
  H      -4.041260     -1.719246      0.000526
  H      -2.290134     -1.876097     -0.284809
  H      -2.956195     -0.344556      0.316634
  H      -3.603486     -1.303631      2.427419
  H      -1.287326     -0.446469      2.188697
  H      -1.547040     -1.609425      3.503660
  H      -0.681495     -3.894252      3.381718
  H       1.121434     -5.376127      2.575695
  H       3.201656     -4.559223     -0.502213
  H       2.551702     -5.962747      0.367817
  H       4.788353     -2.968892      0.808485
  H       6.649615     -2.910212      2.447270
  H       6.997617     -4.812628      4.020015
  H       5.485652     -6.794222      3.909444
  H       3.635867     -6.851863      2.250812
  H       2.094977     -2.495610     -0.477716
  H       0.277780     -1.025814      0.332425
  H      -7.112487     -5.455390      5.930149
  H      -8.605314     -4.502695      5.712965
  H      -8.294942     -5.906870      4.674047
  H      -6.715584     -3.267917      4.763533
  H      -7.402792     -3.001967      2.413470
  H      -8.497102     -4.396215      2.551917
  H     -10.706255     -4.108793      3.441160
  H     -12.444775     -2.652017      4.437698
  H     -11.761786      0.883321      5.577604
  H     -13.008864     -0.020595      4.717468
  H     -14.781362     -0.322416      6.191781
  H     -15.697081     -1.126066      8.355765
  H     -14.153781     -1.920155     10.146858
  H     -11.692225     -1.907781      9.744632
  H     -10.787028     -1.116360      7.575573
  H      -9.510541      0.433324      5.042028
  H      -7.766366     -1.028944      4.050289
  H      -4.426364     -6.038671      6.978173
  H      -2.819115     -6.740548      7.283440
  H      -3.442182     -5.475162      8.355491
  H      -3.449523     -3.821409      6.542410
  H      -1.180669     -3.300062      6.347779
  H      -1.526419     -3.940865      7.963068
  H      -0.806071     -6.447276      8.420197
  H       1.075533     -8.015502      8.134206
  H       3.558455     -7.763239      5.307464
  H       2.787139     -8.938705      6.387253
  H       3.615167     -9.314528      8.593322
  H       5.313380     -8.862301     10.347865
  H       6.872464     -6.931674     10.109377
  H       6.713886     -5.459851      8.102331
  H       5.003862     -5.905386      6.363312
  H       2.557831     -5.634819      4.869251
  H       0.654600     -4.097341      5.124435
  N      -4.408823     -2.247474      4.631639
  H      -3.743649     -1.476096      4.559885
  H      -4.873357     -2.159772      5.537712
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.026421919921
  N      -3.195138     -3.303541      2.033499
  C      -2.897096     -4.246568      0.955318
  C      -2.677375     -5.641877      1.524270
  N      -3.692102     -5.959711      2.557770
  C      -4.997230     -6.345838      1.969135
  C      -6.116822     -6.064978      2.962018
  N      -5.901961     -4.755430      3.571587
  Mo     -4.053692     -4.049288      3.678271
  N      -2.893363     -5.000524      4.983153
  C      -2.262660     -6.245830      4.534861
  C      -3.186492     -6.949179      3.544056
  H      -2.057062     -6.932597      5.370892
  H      -1.280289     -6.051737      4.065633
  H      -4.054867     -7.350215      4.084554
  H      -2.678286     -7.785629      3.028933
  H      -7.077519     -6.113663      2.417392
  H      -6.157566     -6.865848      3.727603
  H      -5.140335     -5.723710      1.074694
  H      -4.987875     -7.406496      1.656390
  H      -1.977831     -3.969350      0.411817
  H      -3.709814     -4.266438      0.200446
  H      -1.700999     -5.669405      2.021503
  H      -2.681377     -6.407391      0.726407
  C      -3.042331     -1.464944      0.324076
  C      -2.876946     -1.892750      1.785521
  C      -1.476814     -1.499609      2.355143
  C      -0.337378     -2.352623      1.876190
  C      -0.052742     -3.566581      2.520994
  C       0.968785     -4.404405      2.077447
  C       1.760134     -4.049865      0.975214
  C       2.916506     -4.919942      0.513205
  C       4.061694     -4.912003      1.503313
  C       4.862227     -3.774232      1.673180
  C       5.874674     -3.751398      2.634161
  C       6.111084     -4.871387      3.436413
  C       5.333133     -6.018035      3.262458
  C       4.316554     -6.032348      2.305252
  C       1.489157     -2.831619      0.339386
  C       0.456261     -1.999083      0.777508
  C      -7.798838     -5.047590      5.172474
  C      -7.078919     -4.131237      4.179395
  C      -8.037423     -3.573050      3.092398
  C      -9.113527     -2.687563      3.657459
  C     -10.437222     -3.131606      3.792162
  C     -11.416762     -2.317613      4.357481
  C     -11.106660     -1.028157      4.811548
  C     -12.175485     -0.164001      5.438943
  C     -12.689078     -0.679226      6.770173
  C     -14.059513     -0.664724      7.057943
  C     -14.540445     -1.109401      8.292456
  C     -13.652034     -1.577597      9.261580
  C     -12.281612     -1.601085      8.984051
  C     -11.806429     -1.159160      7.749323
  C      -9.785643     -0.583006      4.680571
  C      -8.804537     -1.397142      4.110894
  C      -3.430858     -5.767769      7.296250
  C      -2.827152     -4.670299      6.411091
  C      -1.432470     -4.185129      6.908078
  C      -0.270519     -5.133026      6.773339
  C      -0.118641     -6.247564      7.614594
  C       0.941328     -7.138649      7.449149
  C       1.901707     -6.939833      6.447620
  C       3.076390     -7.882764      6.287167
  C       4.153762     -7.641440      7.324330
  C       4.241783     -8.446839      8.466550
  C       5.208802     -8.201072      9.444413
  C       6.105761     -7.142247      9.291519
  C       6.028978     -6.332780      8.154362
  C       5.060521     -6.581104      7.181054
  C       1.773800     -5.810649      5.631441
  C       0.707738     -4.926194      5.791388
  H      -4.032155     -1.758272     -0.053678
  H      -2.279147     -1.907054     -0.331957
  H      -2.957408     -0.371570      0.245236
  H      -3.602891     -1.304491      2.368607
  H      -1.288769     -0.440292      2.116226
  H      -1.544847     -1.581030      3.451436
  H      -0.660346     -3.856192      3.380325
  H       1.158181     -5.338388      2.612870
  H       3.261101     -4.545355     -0.462341
  H       2.584030     -5.958734      0.370764
  H       4.683789     -2.893146      1.052067
  H       6.488378     -2.856446      2.753079
  H       6.905147     -4.854356      4.184744
  H       5.523951     -6.907194      3.866438
  H       3.729064     -6.939820      2.145632
  H       2.095002     -2.531095     -0.519240
  H       0.268663     -1.055017      0.259878
  H      -7.087969     -5.437625      5.915613
  H      -8.586282     -4.492877      5.701794
  H      -8.276521     -5.902409      4.669958
  H      -6.708833     -3.255771      4.732835
  H      -7.410913     -3.003707      2.388226
  H      -8.494109     -4.406073      2.534943
  H     -10.701055     -4.132914      3.442348
  H     -12.440859     -2.687273      4.453204
  H     -11.778713      0.856219      5.573883
  H     -13.030272     -0.074320      4.749899
  H     -14.759562     -0.305091      6.299823
  H     -15.613267     -1.094318      8.493891
  H     -14.023853     -1.928526     10.225707
  H     -11.579145     -1.970797      9.733559
  H     -10.736088     -1.193042      7.534435
  H      -9.524376      0.421335      5.023750
  H      -7.779140     -1.029324      4.017141
  H      -4.449388     -6.001105      6.953601
  H      -2.844595     -6.697174      7.284762
  H      -3.485618     -5.427563      8.341065
  H      -3.469558     -3.782837      6.520882
  H      -1.199422     -3.259651      6.359344
  H      -1.557220     -3.909467      7.969087
  H      -0.838480     -6.417880      8.417698
  H       1.031028     -7.998370      8.118126
  H       3.500930     -7.752447      5.280364
  H       2.729735     -8.924489      6.364598
  H       3.547325     -9.281823      8.587413
  H       5.263802     -8.841197     10.326970
  H       6.863844     -6.949181     10.052323
  H       6.727638     -5.504082      8.024337
  H       4.999403     -5.937795      6.299879
  H       2.525649     -5.606932      4.865884
  H       0.636958     -4.054406      5.138539
  N      -4.408883     -2.223651      4.583470
  H      -3.744138     -1.452044      4.503428
  H      -4.870452     -2.124544      5.490441
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.026650912580
  N      -3.189253     -3.298040      2.005700
  C      -2.886527     -4.246125      0.933484
  C      -2.663548     -5.637720      1.510224
  N      -3.679017     -5.952176      2.543978
  C      -4.982230     -6.344902      1.955566
  C      -6.103930     -6.062202      2.945754
  N      -5.893600     -4.749138      3.549207
  Mo     -4.047464     -4.036764      3.654003
  N      -2.887712     -4.978753      4.965749
  C      -2.252330     -6.224066      4.524970
  C      -3.172113     -6.935315      3.535717
  H      -2.045941     -6.906220      5.364501
  H      -1.269650     -6.029344      4.056511
  H      -4.039843     -7.336851      4.076910
  H      -2.660188     -7.772448      3.025376
  H      -7.064164     -6.116814      2.400849
  H      -6.142282     -6.859614      3.715137
  H      -5.126241     -5.728008      1.057594
  H      -4.969769     -7.407155      1.648413
  H      -1.967610     -3.968911      0.389556
  H      -3.698352     -4.273484      0.177744
  H      -1.687268     -5.660211      2.008421
  H      -2.664864     -6.407318      0.716287
  C      -3.040111     -1.470115      0.285124
  C      -2.875902     -1.887911      1.749841
  C      -1.477823     -1.486185      2.318057
  C      -0.336767     -2.341677      1.847501
  C      -0.046796     -3.546125      2.507996
  C       0.978494     -4.384991      2.075937
  C       1.766345     -4.042545      0.967560
  C       2.926874     -4.913707      0.518827
  C       4.040802     -4.940782      1.543547
  C       4.765726     -3.780964      1.850559
  C       5.745176     -3.794576      2.844637
  C       6.023559     -4.972276      3.544974
  C       5.321882     -6.138771      3.234442
  C       4.337801     -6.117528      2.243419
  C       1.488539     -2.835300      0.314163
  C       0.453424     -2.000122      0.742705
  C      -7.782214     -5.046121      5.158990
  C      -7.071036     -4.129250      4.159949
  C      -8.037282     -3.577724      3.076155
  C      -9.115814     -2.698384      3.646092
  C     -10.435627     -3.150889      3.790795
  C     -11.416012     -2.342756      4.363072
  C     -11.110725     -1.051132      4.814434
  C     -12.179234     -0.195675      5.453312
  C     -12.662729     -0.704532      6.798611
  C     -14.023361     -0.659856      7.127501
  C     -14.476722     -1.095045      8.375606
  C     -13.570269     -1.584483      9.317329
  C     -12.209887     -1.638567      8.998546
  C     -11.762098     -1.205579      7.750287
  C      -9.793926     -0.597133      4.672285
  C      -8.812026     -1.405387      4.095592
  C      -3.442982     -5.744717      7.274886
  C      -2.834277     -4.646501      6.393820
  C      -1.443935     -4.160056      6.902006
  C      -0.280679     -5.106660      6.770281
  C      -0.132571     -6.223960      7.608473
  C       0.926718     -7.115934      7.443027
  C       1.890302     -6.914882      6.445061
  C       3.063674     -7.859519      6.283373
  C       4.141835     -7.619038      7.319757
  C       4.217252     -8.410626      8.472637
  C       5.184889     -8.163970      9.449567
  C       6.095390     -7.118385      9.284976
  C       6.031338     -6.323124      8.137124
  C       5.061982     -6.572120      7.164735
  C       1.767224     -5.782043      5.633038
  C       0.701365     -4.897079      5.792766
  H      -4.027380     -1.771610     -0.092901
  H      -2.272928     -1.912436     -0.366084
  H      -2.961080     -0.376852      0.199125
  H      -3.605104     -1.298185      2.327483
  H      -1.291727     -0.428721      2.069604
  H      -1.546612     -1.557912      3.414949
  H      -0.651881     -3.826182      3.372186
  H       1.174305     -5.309147      2.625974
  H       3.302702     -4.517169     -0.436617
  H       2.590504     -5.945591      0.339758
  H       4.551383     -2.854150      1.312929
  H       6.299462     -2.881855      3.071452
  H       6.790737     -4.982747      4.321063
  H       5.545856     -7.069801      3.758627
  H       3.807925     -7.035818      1.978557
  H       2.092291     -2.544458     -0.549305
  H       0.262250     -1.063435      0.213118
  H      -7.065768     -5.431003      5.899465
  H      -8.569398     -4.493640      5.690957
  H      -8.258559     -5.904402      4.661086
  H      -6.702747     -3.250449      4.709479
  H      -7.416863     -3.004511      2.369731
  H      -8.491110     -4.413495      2.520502
  H     -10.695548     -4.154307      3.444108
  H     -12.436922     -2.718917      4.467245
  H     -11.794133      0.831067      5.572440
  H     -13.047473     -0.122966      4.779198
  H     -14.737840     -0.283843      6.391027
  H     -15.542435     -1.056288      8.609155
  H     -13.920736     -1.928442     10.291923
  H     -11.493695     -2.025545      9.726050
  H     -10.699865     -1.263801      7.503013
  H      -9.536344      0.408900      5.013294
  H      -7.789721     -1.031107      3.994017
  H      -4.457227     -5.982370      6.922586
  H      -2.853111     -6.671846      7.270864
  H      -3.509430     -5.402798      8.318490
  H      -3.479104     -3.760231      6.497817
  H      -1.208624     -3.232532      6.357772
  H      -1.575725     -3.888688      7.963263
  H      -0.855292     -6.396159      8.408595
  H       1.012866     -7.978377      8.108940
  H       3.487607     -7.728198      5.276631
  H       2.715771     -8.900886      6.360368
  H       3.512534     -9.235615      8.602574
  H       5.230122     -8.793199     10.340497
  H       6.854133     -6.924831     10.045027
  H       6.740515     -5.504874      7.997904
  H       5.011034     -5.940488      6.274668
  H       2.521628     -5.576338      4.870274
  H       0.634070     -4.022427      5.143261
  N      -4.408207     -2.207988      4.549392
  H      -3.748791     -1.432322      4.461804
  H      -4.869811     -2.101917      5.455812
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.026903184029
  N      -3.180155     -3.287653      1.974358
  C      -2.872018     -4.244025      0.911149
  C      -2.645418     -5.629787      1.500124
  N      -3.661976     -5.937613      2.534550
  C      -4.963068     -6.338294      1.946874
  C      -6.087865     -6.051396      2.932737
  N      -5.882663     -4.733525      3.527162
  Mo     -4.038593     -4.013507      3.628485
  N      -2.879102     -4.941565      4.949906
  C      -2.239142     -6.188473      4.521282
  C      -3.154184     -6.910610      3.535229
  H      -2.033959     -6.863254      5.366964
  H      -1.255126     -5.995195      4.054741
  H      -4.021733     -7.310463      4.078092
  H      -2.638553     -7.750513      3.033136
  H      -7.047225     -6.113567      2.387086
  H      -6.124318     -6.843725      3.707628
  H      -5.107745     -5.728273      1.044241
  H      -4.947388     -7.402661      1.647186
  H      -1.953251     -3.968277      0.366533
  H      -3.682448     -4.281467      0.154183
  H      -1.669120     -5.645055      1.999273
  H      -2.643481     -6.406086      0.712679
  C      -3.038591     -1.477651      0.235199
  C      -2.873178     -1.879006      1.704801
  C      -1.476903     -1.464259      2.268367
  C      -0.333927     -2.324341      1.811284
  C      -0.042994     -3.516412      2.493425
  C       0.981850     -4.362401      2.076146
  C       1.768614     -4.039999      0.961261
  C       2.926412     -4.922804      0.531657
  C       4.010180     -4.989965      1.587555
  C       4.662062     -3.826975      2.021940
  C       5.612499     -3.880956      3.041732
  C       5.930387     -5.101377      3.646282
  C       5.298577     -6.268474      3.212849
  C       4.347614     -6.207911      2.191231
  C       1.490187     -2.845306      0.285413
  C       0.454884     -2.002345      0.699481
  C      -7.765805     -5.031774      5.143389
  C      -7.060724     -4.116145      4.138657
  C      -8.032816     -3.569859      3.057017
  C      -9.115614     -2.699585      3.632609
  C     -10.431653     -3.161572      3.782239
  C     -11.413852     -2.363043      4.365033
  C     -11.114151     -1.072222      4.822662
  C     -12.181806     -0.229950      5.479475
  C     -12.637288     -0.745108      6.832532
  C     -13.987884     -0.678443      7.198031
  C     -14.416120     -1.118325      8.453114
  C     -13.494507     -1.635532      9.365191
  C     -12.144601     -1.711863      9.009674
  C     -11.721633     -1.273331      7.754374
  C      -9.801797     -0.607898      4.673207
  C      -8.818294     -1.406425      4.085847
  C      -3.454217     -5.701134      7.255803
  C      -2.837572     -4.604772      6.377441
  C      -1.450316     -4.119600      6.895921
  C      -0.287320     -5.067287      6.768312
  C      -0.148160     -6.191011      7.599581
  C       0.909324     -7.085363      7.434289
  C       1.880082     -6.880451      6.444011
  C       3.049982     -7.829467      6.280065
  C       4.128619     -7.595153      7.317060
  C       4.197075     -8.382430      8.473477
  C       5.167139     -8.140036      9.449074
  C       6.087234     -7.103473      9.279447
  C       6.030184     -6.313104      8.127887
  C       5.058274     -6.557785      7.156847
  C       1.767566     -5.739845      5.641463
  C       0.703032     -4.852827      5.800387
  H      -4.024028     -1.788597     -0.140072
  H      -2.268654     -1.923119     -0.410554
  H      -2.965340     -0.384979      0.137108
  H      -3.605709     -1.286368      2.275355
  H      -1.293958     -0.409964      2.004470
  H      -1.545897     -1.520665      3.366101
  H      -0.648248     -3.781463      3.362050
  H       1.179432     -5.276197      2.642579
  H       3.336810     -4.516536     -0.406006
  H       2.578008     -5.945067      0.320989
  H       4.409408     -2.866533      1.566193
  H       6.109369     -2.965437      3.368434
  H       6.671481     -5.142543      4.446500
  H       5.547838     -7.229528      3.667472
  H       3.866382     -7.121957      1.836102
  H       2.096090     -2.568946     -0.581421
  H       0.264834     -1.074112      0.154817
  H      -7.045671     -5.410234      5.883609
  H      -8.554166     -4.480925      5.675181
  H      -8.239341     -5.894298      4.650077
  H      -6.693266     -3.234369      4.684355
  H      -7.417888     -2.990388      2.350915
  H      -8.481828     -4.407584      2.500332
  H     -10.686760     -4.165331      3.432893
  H     -12.431376     -2.746844      4.474450
  H     -11.807029      0.801175      5.594042
  H     -13.061947     -0.165756      4.819879
  H     -14.714365     -0.280424      6.485057
  H     -15.474338     -1.061728      8.715549
  H     -13.825619     -1.983548     10.345135
  H     -11.416946     -2.120736      9.713501
  H     -10.667738     -1.349367      7.478008
  H      -9.548374      0.397520      5.019183
  H      -7.799062     -1.024828      3.980316
  H      -4.465262     -5.939317      6.894666
  H      -2.864522     -6.628317      7.258559
  H      -3.530185     -5.357347      8.298217
  H      -3.482849     -3.718216      6.474426
  H      -1.211209     -3.191106      6.355125
  H      -1.588283     -3.850593      7.957029
  H      -0.877124     -6.367163      8.393159
  H       0.987796     -7.953463      8.093773
  H       3.475591     -7.694919      5.274338
  H       2.698106     -8.869835      6.352990
  H       3.485110     -9.200587      8.607235
  H       5.207035     -8.765704     10.342813
  H       6.847921     -6.913422     10.038501
  H       6.746751     -5.501883      7.984724
  H       5.013171     -5.931476      6.262816
  H       2.527952     -5.531040      4.885618
  H       0.644143     -3.971791      5.158425
  N      -4.405032     -2.179586      4.508256
  H      -3.753522     -1.397746      4.410525
  H      -4.866817     -2.064011      5.414040
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.027199392483
  N      -3.179342     -3.290689      1.944254
  C      -2.864117     -4.263070      0.897325
  C      -2.628990     -5.637229      1.509432
  N      -3.644599     -5.931979      2.548581
  C      -4.944801     -6.345244      1.967367
  C      -6.071123     -6.049843      2.949707
  N      -5.871167     -4.723476      3.526753
  Mo     -4.029588     -3.992383      3.613136
  N      -2.863895     -4.892875      4.947376
  C      -2.221708     -6.146016      4.539637
  C      -3.134290     -6.886246      3.565050
  H      -2.018094     -6.806319      5.396817
  H      -1.236671     -5.958945      4.072725
  H      -4.001204     -7.278170      4.115017
  H      -2.617139     -7.734098      3.077964
  H      -7.030481     -6.123961      2.405456
  H      -6.103806     -6.832483      3.734805
  H      -5.093344     -5.746359      1.057827
  H      -4.925481     -7.412978      1.680055
  H      -1.946640     -3.990700      0.349015
  H      -3.673445     -4.318526      0.140260
  H      -1.651113     -5.638179      2.007039
  H      -2.623459     -6.426814      0.735241
  C      -3.068357     -1.517092      0.166353
  C      -2.891302     -1.884670      1.644016
  C      -1.497885     -1.438499      2.190617
  C      -0.347959     -2.300854      1.756437
  C      -0.046026     -3.467091      2.477487
  C       0.982792     -4.318641      2.084020
  C       1.763892     -4.027341      0.956942
  C       2.921786     -4.922077      0.561960
  C       3.987764     -4.997481      1.637617
  C       4.568956     -3.828062      2.149766
  C       5.521638     -3.890728      3.166340
  C       5.905923     -5.126494      3.697103
  C       5.334588     -6.298056      3.196673
  C       4.388326     -6.228666      2.170848
  C       1.474017     -2.859398      0.240465
  C       0.433121     -2.010852      0.629991
  C      -7.753673     -5.007877      5.146908
  C      -7.050052     -4.102019      4.131984
  C      -8.024462     -3.565411      3.046980
  C      -9.111279     -2.700198      3.622501
  C     -10.425747     -3.167063      3.771867
  C     -11.409256     -2.374993      4.361826
  C     -11.112444     -1.085925      4.826585
  C     -12.176849     -0.251977      5.498722
  C     -12.615494     -0.778455      6.853267
  C     -13.959911     -0.701921      7.240430
  C     -14.373524     -1.154362      8.495674
  C     -13.443747     -1.695385      9.386062
  C     -12.100681     -1.781212      9.008956
  C     -11.691937     -1.329084      7.753259
  C      -9.802789     -0.615207      4.673294
  C      -8.818203     -1.407392      4.079449
  C      -3.451155     -5.618678      7.260302
  C      -2.820920     -4.538240      6.370818
  C      -1.428904     -4.061505      6.886165
  C      -0.274444     -5.020679      6.763174
  C      -0.157619     -6.157112      7.580902
  C       0.888671     -7.063952      7.411573
  C       1.871860     -6.858823      6.433402
  C       3.027779     -7.824389      6.264167
  C       4.100288     -7.623702      7.314115
  C       4.161975     -8.441360      8.449765
  C       5.130419     -8.228332      9.434036
  C       6.055181     -7.191225      9.294082
  C       6.004156     -6.370782      8.163421
  C       5.034033     -6.586515      7.183773
  C       1.785290     -5.702902      5.649840
  C       0.730156     -4.804428      5.810706
  H      -4.053123     -1.844390     -0.196910
  H      -2.297918     -1.969634     -0.473812
  H      -3.005419     -0.426119      0.044323
  H      -3.628873     -1.289003      2.204933
  H      -1.328154     -0.390588      1.894317
  H      -1.562494     -1.463883      3.289694
  H      -0.647347     -3.707889      3.355791
  H       1.191783     -5.212749      2.676877
  H       3.357860     -4.532484     -0.372255
  H       2.565223     -5.941524      0.347296
  H       4.256684     -2.857286      1.757377
  H       5.964128     -2.970407      3.552385
  H       6.646235     -5.174792      4.497628
  H       5.623586     -7.269290      3.605338
  H       3.947992     -7.143896      1.769893
  H       2.080562     -2.605021     -0.632792
  H       0.236574     -1.100728      0.057757
  H      -7.033008     -5.374826      5.892418
  H      -8.544721     -4.454105      5.671429
  H      -8.223241     -5.877834      4.662810
  H      -6.681804     -3.214945      4.668948
  H      -7.413367     -2.984624      2.338684
  H      -8.468818     -4.407986      2.493655
  H     -10.678009     -4.170552      3.419530
  H     -12.424852     -2.763401      4.473197
  H     -11.804159      0.779376      5.617834
  H     -13.064000     -0.184591      4.848558
  H     -14.692510     -0.283948      6.545087
  H     -15.426776     -1.088933      8.775789
  H     -13.763821     -2.053464     10.366113
  H     -11.366863     -2.207928      9.695681
  H     -10.643293     -1.412711      7.459489
  H      -9.551465      0.388916      5.024668
  H      -7.800707     -1.021370      3.972405
  H      -4.465447     -5.845778      6.900876
  H      -2.874846     -6.554064      7.269477
  H      -3.522200     -5.265849      8.300148
  H      -3.458156     -3.644916      6.457157
  H      -1.182167     -3.138738      6.339201
  H      -1.563867     -3.783692      7.945499
  H      -0.896804     -6.335470      8.364368
  H       0.948905     -7.942913      8.058565
  H       3.466311     -7.678592      5.264872
  H       2.658452     -8.859992      6.316240
  H       3.446127     -9.259656      8.560485
  H       5.165272     -8.877335     10.311272
  H       6.814294     -7.024077     10.060167
  H       6.723992     -5.558457      8.043717
  H       4.993399     -5.939309      6.304806
  H       2.556350     -5.494649      4.904820
  H       0.689843     -3.911584      5.183396
  N      -4.401331     -2.148191      4.466196
  H      -3.761690     -1.358090      4.352661
  H      -4.863421     -2.019531      5.370631
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.027368055170
  N      -3.179835     -3.281273      1.954031
  C      -2.862447     -4.257751      0.911316
  C      -2.619205     -5.627355      1.530533
  N      -3.631009     -5.920501      2.573944
  C      -4.931638     -6.340250      1.998653
  C      -6.056191     -6.045983      2.983436
  N      -5.859540     -4.716703      3.554426
  Mo     -4.020304     -3.977209      3.630086
  N      -2.844739     -4.863487      4.964323
  C      -2.202324     -6.119098      4.562333
  C      -3.116179     -6.866964      3.595227
  H      -1.996311     -6.773365      5.423373
  H      -1.218673     -5.933240      4.092360
  H      -3.981265     -7.255601      4.150451
  H      -2.599311     -7.717883      3.113249
  H      -7.016368     -6.125976      2.441329
  H      -6.084671     -6.825706      3.771598
  H      -5.085895     -5.743685      1.088504
  H      -4.909654     -7.408525      1.713540
  H      -1.946429     -3.984569      0.360735
  H      -3.672083     -4.319892      0.155229
  H      -1.639451     -5.620479      2.024945
  H      -2.612472     -6.421363      0.760923
  C      -3.085170     -1.519143      0.163731
  C      -2.900056     -1.876005      1.643024
  C      -1.505519     -1.420223      2.178964
  C      -0.356505     -2.286419      1.750853
  C      -0.049664     -3.441209      2.488620
  C       0.976012     -4.298442      2.100947
  C       1.748327     -4.025444      0.963317
  C       2.896962     -4.933151      0.577481
  C       3.948180     -5.047506      1.665031
  C       4.461528     -3.896264      2.281190
  C       5.414932     -3.993123      3.293999
  C       5.866000     -5.247065      3.719281
  C       5.357342     -6.401086      3.120395
  C       4.411332     -6.296204      2.096899
  C       1.454247     -2.869109      0.230323
  C       0.416501     -2.013946      0.614583
  C      -7.748001     -4.994457      5.168923
  C      -7.040313     -4.092569      4.153413
  C      -8.009946     -3.559864      3.062026
  C      -9.104092     -2.699151      3.630078
  C     -10.419874     -3.167940      3.760705
  C     -11.411641     -2.379716      4.342136
  C     -11.121996     -1.092660      4.816775
  C     -12.194672     -0.261221      5.478315
  C     -12.652466     -0.792250      6.824838
  C     -14.000254     -0.702102      7.198060
  C     -14.432816     -1.157914      8.445443
  C     -13.519200     -1.716483      9.342056
  C     -12.173419     -1.815576      8.979004
  C     -11.745560     -1.359762      7.730765
  C      -9.810964     -0.619947      4.682039
  C      -8.818217     -1.408176      4.096789
  C      -3.417288     -5.566984      7.287840
  C      -2.787125     -4.497721      6.384434
  C      -1.388342     -4.022065      6.883629
  C      -0.236472     -4.984228      6.756158
  C      -0.122757     -6.126983      7.565637
  C       0.919157     -7.036922      7.386892
  C       1.901704     -6.828894      6.408491
  C       3.050397     -7.801076      6.228287
  C       4.126286     -7.618696      7.278057
  C       4.198120     -8.459470      8.396030
  C       5.171684     -8.262524      9.378744
  C       6.091071     -7.218569      9.255010
  C       6.029447     -6.374899      8.142084
  C       5.054341     -6.574675      7.164110
  C       1.820246     -5.665591      5.635285
  C       0.768928     -4.764015      5.805552
  H      -4.072259     -1.847526     -0.192238
  H      -2.318601     -1.976418     -0.477688
  H      -3.022113     -0.428980      0.034852
  H      -3.636987     -1.278833      2.203232
  H      -1.340186     -0.375648      1.868784
  H      -1.565342     -1.433283      3.278468
  H      -0.644264     -3.666763      3.375569
  H       1.192807     -5.182883      2.705125
  H       3.356040     -4.541826     -0.345496
  H       2.525421     -5.942571      0.339671
  H       4.093817     -2.914534      1.973515
  H       5.805257     -3.086497      3.760310
  H       6.607602     -5.323007      4.516387
  H       5.692438     -7.386687      3.451907
  H       4.017638     -7.197421      1.621932
  H       2.056873     -2.628076     -0.649416
  H       0.216085     -1.112689      0.029834
  H      -7.030871     -5.356440      5.920210
  H      -8.542846     -4.439505      5.686357
  H      -8.213297     -5.867542      4.686369
  H      -6.673178     -3.203678      4.688142
  H      -7.396727     -2.977537      2.356894
  H      -8.447357     -4.404964      2.506913
  H     -10.666844     -4.169744      3.399946
  H     -12.428321     -2.769365      4.438160
  H     -11.822840      0.769307      5.607123
  H     -13.073040     -0.189583      4.816687
  H     -14.720044     -0.270083      6.497923
  H     -15.488140     -1.081648      8.714822
  H     -13.854310     -2.077552     10.315956
  H     -11.452138     -2.255489      9.670652
  H     -10.694696     -1.453350      7.448227
  H      -9.565191      0.382833      5.041056
  H      -7.800197     -1.020172      4.002628
  H      -4.437701     -5.785246      6.940384
  H      -2.851181     -6.508519      7.294711
  H      -3.473071     -5.208195      8.326540
  H      -3.418967     -3.600358      6.469690
  H      -1.144723     -3.104114      6.327368
  H      -1.512494     -3.735223      7.941944
  H      -0.861332     -6.308877      8.348731
  H       0.976657     -7.921568      8.026412
  H       3.489173     -7.648469      5.229899
  H       2.673193     -8.834249      6.271119
  H       3.486236     -9.282816      8.494419
  H       5.214569     -8.929465     10.242059
  H       6.853871     -7.064106     10.020083
  H       6.744841     -5.556832      8.035317
  H       5.004947     -5.910580      6.298448
  H       2.590454     -5.455853      4.889418
  H       0.729623     -3.866616      5.184971
  N      -4.396184     -2.130530      4.475798
  H      -3.767663     -1.333081      4.352329
  H      -4.856458     -2.000040      5.380928
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.027631626176
  N      -3.189829     -3.264004      1.997634
  C      -2.874241     -4.238644      0.952433
  C      -2.623026     -5.607503      1.570376
  N      -3.627953     -5.903755      2.619413
  C      -4.931234     -6.324668      2.051696
  C      -6.050487     -6.035728      3.043852
  N      -5.853603     -4.707066      3.615467
  Mo     -4.015006     -3.962486      3.679712
  N      -2.823671     -4.841766      5.003941
  C      -2.186866     -6.100398      4.599394
  C      -3.107814     -6.847968      3.639787
  H      -1.978169     -6.753059      5.460997
  H      -1.205462     -5.916769      4.124098
  H      -3.970855     -7.232182      4.201241
  H      -2.596097     -7.701868      3.157686
  H      -7.012852     -6.116798      2.505750
  H      -6.074538     -6.816706      3.830855
  H      -5.093077     -5.724196      1.145423
  H      -4.908566     -7.391690      1.761806
  H      -1.960018     -3.962675      0.399885
  H      -3.685436     -4.300732      0.198273
  H      -1.640118     -5.596540      2.058639
  H      -2.618410     -6.402002      0.801291
  C      -3.109203     -1.498693      0.209604
  C      -2.911686     -1.858270      1.686324
  C      -1.510904     -1.405677      2.209213
  C      -0.369639     -2.278797      1.775405
  C      -0.063356     -3.431772      2.516552
  C       0.949448     -4.299261      2.119317
  C       1.708446     -4.039774      0.969593
  C       2.833274     -4.969736      0.575128
  C       3.906808     -5.106391      1.638430
  C       4.433885     -3.967721      2.266202
  C       5.429888     -4.082250      3.235562
  C       5.909207     -5.342732      3.606306
  C       5.381003     -6.485231      3.002269
  C       4.392346     -6.362573      2.021911
  C       1.417039     -2.884142      0.234839
  C       0.392210     -2.017986      0.628918
  C      -7.762900     -4.972745      5.207293
  C      -7.037100     -4.075165      4.201255
  C      -7.989261     -3.537275      3.097202
  C      -9.091944     -2.677841      3.650267
  C     -10.413303     -3.140183      3.740713
  C     -11.415895     -2.353289      4.305219
  C     -11.131811     -1.073666      4.802338
  C     -12.216144     -0.240200      5.442302
  C     -12.731692     -0.794998      6.757581
  C     -14.096512     -0.722886      7.068191
  C     -14.582892     -1.204237      8.285646
  C     -13.707109     -1.770820      9.214595
  C     -12.344933     -1.851416      8.914160
  C     -11.863181     -1.369975      7.695460
  C      -9.814742     -0.607524      4.708440
  C      -8.811257     -1.394327      4.140217
  C      -3.350127     -5.510799      7.348683
  C      -2.726044     -4.461307      6.418073
  C      -1.310927     -3.992571      6.876805
  C      -0.167255     -4.964736      6.744761
  C      -0.050751     -6.103769      7.559447
  C       0.987205     -7.017179      7.377161
  C       1.962330     -6.818526      6.389108
  C       3.105102     -7.796955      6.207710
  C       4.179394     -7.628145      7.261572
  C       4.283808     -8.513332      8.341742
  C       5.258054     -8.329260      9.326577
  C       6.144930     -7.253950      9.242744
  C       6.050199     -6.365308      8.167657
  C       5.074613     -6.552168      7.188030
  C       1.877722     -5.660074      5.609081
  C       0.831682     -4.753280      5.785642
  H      -4.103548     -1.815170     -0.136841
  H      -2.354419     -1.962585     -0.440898
  H      -3.036009     -0.408948      0.082723
  H      -3.641956     -1.260555      2.254726
  H      -1.345340     -0.363008      1.892915
  H      -1.561537     -1.415224      3.309135
  H      -0.648319     -3.646373      3.412562
  H       1.170173     -5.183451      2.722190
  H       3.287280     -4.601186     -0.359990
  H       2.433817     -5.971666      0.348204
  H       4.045044     -2.982265      1.999903
  H       5.832428     -3.184788      3.709122
  H       6.687159     -5.433136      4.366135
  H       5.733203     -7.476117      3.296974
  H       3.981592     -7.256736      1.547011
  H       2.011663     -2.652931     -0.652878
  H       0.190533     -1.118910      0.041337
  H      -7.059080     -5.334614      5.971063
  H      -8.564822     -4.414768      5.710384
  H      -8.222200     -5.845797      4.719008
  H      -6.669932     -3.188870      4.740126
  H      -7.364964     -2.954355      2.402421
  H      -8.418933     -4.380853      2.533654
  H     -10.656369     -4.136019      3.361312
  H     -12.436797     -2.738350      4.369460
  H     -11.832636      0.780444      5.609232
  H     -13.067810     -0.138469      4.750443
  H     -14.786284     -0.284181      6.342560
  H     -15.650284     -1.141763      8.506545
  H     -14.084419     -2.152018     10.165072
  H     -11.652715     -2.296525      9.631627
  H     -10.799165     -1.448818      7.461761
  H      -9.573047      0.389431      5.085883
  H      -7.789126     -1.010956      4.076545
  H      -4.385646     -5.706890      7.034269
  H      -2.807175     -6.465857      7.342721
  H      -3.364776     -5.145598      8.386491
  H      -3.344878     -3.555238      6.507557
  H      -1.071887     -3.088372      6.296587
  H      -1.408895     -3.680814      7.930958
  H      -0.781842     -6.278927      8.350823
  H       1.048886     -7.897628      8.022152
  H       3.548596     -7.643031      5.211424
  H       2.720785     -8.827739      6.244430
  H       3.596549     -9.360385      8.409554
  H       5.326314     -9.030802     10.160299
  H       6.907846     -7.109764     10.009656
  H       6.740187     -5.522341      8.092504
  H       4.998598     -5.853988      6.351655
  H       2.640461     -5.459738      4.852513
  H       0.787619     -3.859691      5.160497
  N      -4.390093     -2.119322      4.532276
  H      -3.779319     -1.309593      4.400591
  H      -4.852805     -1.993821      5.436893
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.027851185418
  N      -3.192042     -3.239730      2.040868
  C      -2.887278     -4.213833      0.992046
  C      -2.633305     -5.583567      1.606894
  N      -3.628883     -5.879487      2.664388
  C      -4.938091     -6.297026      2.109094
  C      -6.046527     -6.008147      3.112765
  N      -5.841762     -4.680699      3.683863
  Mo     -4.001480     -3.938451      3.730152
  N      -2.793740     -4.817342      5.039653
  C      -2.167731     -6.080162      4.629603
  C      -3.102696     -6.823619      3.681416
  H      -1.954459     -6.732296      5.490886
  H      -1.190277     -5.901587      4.144381
  H      -3.962488     -7.201057      4.252182
  H      -2.600688     -7.681659      3.196526
  H      -7.013500     -6.086154      2.582489
  H      -6.066412     -6.789737      3.899041
  H      -5.108180     -5.693650      1.206327
  H      -4.919785     -7.363404      1.816103
  H      -1.976305     -3.939534      0.432930
  H      -3.704083     -4.271561      0.243932
  H      -1.646945     -5.573932      2.087137
  H      -2.636522     -6.377969      0.837699
  C      -3.124818     -1.470831      0.254625
  C      -2.912489     -1.834036      1.727976
  C      -1.504300     -1.387180      2.237780
  C      -0.372389     -2.270032      1.799396
  C      -0.071767     -3.424014      2.541324
  C       0.926534     -4.303851      2.135891
  C       1.676499     -4.056913      0.976970
  C       2.773368     -5.012414      0.567723
  C       3.854315     -5.195164      1.615554
  C       4.397412     -4.084822      2.279194
  C       5.405622     -4.242386      3.230514
  C       5.885588     -5.518158      3.541920
  C       5.345498     -6.632419      2.897237
  C       4.338636     -6.467951      1.941929
  C       1.395299     -2.897014      0.245413
  C       0.384134     -2.018646      0.647640
  C      -7.765630     -4.932648      5.259514
  C      -7.023784     -4.038668      4.262665
  C      -7.960850     -3.494353      3.149612
  C      -9.076044     -2.641898      3.688348
  C     -10.400548     -3.101736      3.728524
  C     -11.419224     -2.322309      4.273834
  C     -11.148603     -1.052555      4.801980
  C     -12.252536     -0.224450      5.415419
  C     -12.837650     -0.812492      6.685865
  C     -14.218483     -0.759311      6.919667
  C     -14.768568     -1.272396      8.096384
  C     -13.941399     -1.851626      9.061146
  C     -12.563492     -1.913329      8.837371
  C     -12.018185     -1.400704      7.659105
  C      -9.827552     -0.589534      4.760605
  C      -8.807851     -1.368539      4.210911
  C      -3.263662     -5.451905      7.405366
  C      -2.651213     -4.422423      6.445527
  C      -1.219832     -3.963498      6.858512
  C      -0.085781     -4.946218      6.718379
  C       0.036224     -6.079028      7.540948
  C       1.071933     -6.994245      7.357261
  C       2.037167     -6.806454      6.357324
  C       3.178065     -7.786546      6.179411
  C       4.253867     -7.616510      7.232146
  C       4.394059     -8.532709      8.281448
  C       5.369417     -8.350540      9.265742
  C       6.221257     -7.245882      9.212213
  C       6.090751     -6.325327      8.167956
  C       5.114481     -6.510152      7.189073
  C       1.943108     -5.658481      5.563181
  C       0.901575     -4.747619      5.744574
  H      -4.126867     -1.775084     -0.080375
  H      -2.383499     -1.941158     -0.406501
  H      -3.041192     -0.381612      0.129687
  H      -3.634496     -1.234909      2.305156
  H      -1.334832     -0.346917      1.916038
  H      -1.546849     -1.392109      3.338052
  H      -0.652250     -3.630037      3.442142
  H       1.143471     -5.190587      2.736476
  H       3.232604     -4.652739     -0.368373
  H       2.342239     -5.999908      0.334445
  H       4.011286     -3.087863      2.055655
  H       5.818496     -3.366351      3.734334
  H       6.675149     -5.642757      4.284671
  H       5.702677     -7.634603      3.140838
  H       3.919219     -7.342356      1.437780
  H       1.981837     -2.676198     -0.650182
  H       0.184980     -1.120001      0.058570
  H      -7.073029     -5.300156      6.030844
  H      -8.569464     -4.369602      5.753911
  H      -8.225445     -5.802051      4.765314
  H      -6.653823     -3.156552      4.805884
  H      -7.327456     -2.906986      2.466803
  H      -8.379828     -4.335937      2.575158
  H     -10.633546     -4.089896      3.323622
  H     -12.442414     -2.705897      4.297588
  H     -11.864498      0.785131      5.631675
  H     -13.068873     -0.090664      4.687643
  H     -14.870089     -0.311379      6.165179
  H     -15.847364     -1.225069      8.257171
  H     -14.368459     -2.257716      9.979685
  H     -11.908644     -2.367904      9.583338
  H     -10.941772     -1.464711      7.485345
  H      -9.596240      0.400037      5.163113
  H      -7.783410     -0.986901      4.186573
  H      -4.314333     -5.625355      7.130446
  H      -2.744534     -6.420186      7.385528
  H      -3.231219     -5.080820      8.440612
  H      -3.255852     -3.507145      6.540336
  H      -0.986337     -3.072449      6.255851
  H      -1.288615     -3.629115      7.908086
  H      -0.686001     -6.245998      8.342161
  H       1.141022     -7.867557      8.011187
  H       3.620378     -7.639739      5.181878
  H       2.792001     -8.816429      6.222018
  H       3.733181     -9.401958      8.326245
  H       5.465090     -9.076419     10.075558
  H       6.984612     -7.103189      9.978919
  H       6.753632     -5.459261      8.116794
  H       5.010227     -5.786524      6.377513
  H       2.694905     -5.469748      4.792691
  H       0.849117     -3.861234      5.110038
  N      -4.365766     -2.094807      4.587631
  H      -3.756491     -1.285403      4.452580
  H      -4.815221     -1.977891      5.499368
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.028028360849
  N      -3.208392     -3.221715      2.046877
  C      -2.910364     -4.194922      0.995237
  C      -2.647391     -5.564519      1.606989
  N      -3.629741     -5.862557      2.675856
  C      -4.944500     -6.283190      2.136751
  C      -6.040627     -5.996485      3.154236
  N      -5.831436     -4.668461      3.722946
  Mo     -3.991596     -3.923707      3.746692
  N      -2.762313     -4.798176      5.039705
  C      -2.142818     -6.062160      4.622725
  C      -3.090613     -6.805018      3.687486
  H      -1.920305     -6.713556      5.482561
  H      -1.171050     -5.885070      4.125503
  H      -3.943542     -7.180549      4.269638
  H      -2.595847     -7.664281      3.197322
  H      -7.013826     -6.075893      2.635862
  H      -6.049926     -6.777810      3.940821
  H      -5.127512     -5.680247      1.236225
  H      -4.926667     -7.349573      1.843556
  H      -2.005504     -3.917927      0.427450
  H      -3.734138     -4.253647      0.254988
  H      -1.655984     -5.553225      2.076011
  H      -2.658152     -6.359233      0.838174
  C      -3.157515     -1.450008      0.261840
  C      -2.934289     -1.814920      1.732922
  C      -1.524067     -1.364747      2.235149
  C      -0.395493     -2.253671      1.800606
  C      -0.099454     -3.405616      2.547630
  C       0.892856     -4.292434      2.143336
  C       1.642293     -4.054489      0.981821
  C       2.725989     -5.024310      0.572449
  C       3.797711     -5.238985      1.622852
  C       4.325147     -4.152942      2.337198
  C       5.326129     -4.341730      3.291119
  C       5.818788     -5.624192      3.549217
  C       5.297872     -6.713845      2.849179
  C       4.292826     -6.519733      1.897632
  C       1.368320     -2.894706      0.247746
  C       0.361685     -2.010164      0.647810
  C      -7.760433     -4.912348      5.293636
  C      -7.012466     -4.021592      4.298586
  C      -7.944362     -3.477780      3.181400
  C      -9.064915     -2.627094      3.712250
  C     -10.390293     -3.085420      3.731155
  C     -11.415894     -2.308312      4.266428
  C     -11.151775     -1.041883      4.805376
  C     -12.264568     -0.215057      5.405230
  C     -12.885656     -0.821618      6.649306
  C     -14.273324     -0.783155      6.840748
  C     -14.854800     -1.314006      7.994393
  C     -14.052559     -1.895881      8.978162
  C     -12.667748     -1.943007      8.796619
  C     -12.091212     -1.413129      7.641358
  C      -9.829533     -0.580518      4.785943
  C      -8.802737     -1.357302      4.246395
  C      -3.185173     -5.403186      7.420918
  C      -2.581627     -4.390961      6.437508
  C      -1.136896     -3.944424      6.813543
  C      -0.014192     -4.941143      6.677625
  C       0.107200     -6.060890      7.518037
  C       1.139633     -6.981679      7.345892
  C       2.100657     -6.814600      6.338238
  C       3.239642     -7.799042      6.177981
  C       4.306804     -7.624445      7.239228
  C       4.472149     -8.565196      8.262449
  C       5.439980     -8.382539      9.254287
  C       6.258730     -7.252461      9.234508
  C       6.102748     -6.306365      8.216657
  C       5.134403     -6.491646      7.230366
  C       2.004246     -5.682818      5.521412
  C       0.967406     -4.764775      5.693594
  H      -4.162006     -1.753219     -0.066720
  H      -2.421057     -1.919085     -0.405574
  H      -3.074390     -0.360619      0.138065
  H      -3.654430     -1.219319      2.316039
  H      -1.353634     -0.327308      1.905263
  H      -1.563834     -1.360931      3.335485
  H      -0.680312     -3.605083      3.449884
  H       1.106658     -5.178473      2.746053
  H       3.199249     -4.667861     -0.358035
  H       2.277145     -6.001116      0.327298
  H       3.932363     -3.151013      2.151064
  H       5.724188     -3.484361      3.837253
  H       6.602967     -5.773776      4.292950
  H       5.669265     -7.720739      3.046443
  H       3.888567     -7.376447      1.352213
  H       1.953446     -2.681043     -0.650449
  H       0.165291     -1.113258      0.055167
  H      -7.072345     -5.280919      6.068559
  H      -8.564832     -4.346281      5.783630
  H      -8.220808     -5.781023      4.798702
  H      -6.641305     -3.140373      4.842161
  H      -7.308362     -2.890384      2.500928
  H      -8.359302     -4.320286      2.605394
  H     -10.618535     -4.071055      3.317453
  H     -12.439411     -2.691685      4.273515
  H     -11.873266      0.786933      5.649107
  H     -13.061104     -0.061524      4.659749
  H     -14.905406     -0.333688      6.070824
  H     -15.938429     -1.278490      8.122074
  H     -14.504129     -2.315683      9.878623
  H     -12.032033     -2.399592      9.557717
  H     -11.009403     -1.465713      7.500438
  H      -9.603072      0.406747      5.196837
  H      -7.777852     -0.976227      4.238983
  H      -4.246826     -5.557178      7.178429
  H      -2.686748     -6.382157      7.391316
  H      -3.114552     -5.027997      8.452820
  H      -3.173331     -3.467540      6.534811
  H      -0.902609     -3.068701      6.188764
  H      -1.183494     -3.585810      7.856393
  H      -0.610651     -6.211419      8.326361
  H       1.210830     -7.842479      8.016013
  H       3.689970     -7.663299      5.182744
  H       2.850562     -8.827576      6.226279
  H       3.836416     -9.453898      8.281045
  H       5.554850     -9.127780     10.043755
  H       7.015762     -7.109084     10.007323
  H       6.739658     -5.419953      8.192508
  H       5.009596     -5.747200      6.440767
  H       2.751056     -5.512470      4.741571
  H       0.913202     -3.889416      5.044025
  N      -4.348060     -2.083343      4.614314
  H      -3.745457     -1.270142      4.475040
  H      -4.787643     -1.974160      5.531454
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.028122104659
  N      -3.234115     -3.218409      2.034893
  C      -2.939605     -4.189769      0.980588
  C      -2.664690     -5.558579      1.588289
  N      -3.633260     -5.861824      2.668269
  C      -4.952556     -6.290414      2.145950
  C      -6.036970     -6.006705      3.176901
  N      -5.826620     -4.676715      3.742557
  Mo     -3.989149     -3.926363      3.744599
  N      -2.737041     -4.795737      5.021127
  C      -2.118711     -6.057112      4.595530
  C      -3.076688     -6.801880      3.672824
  H      -1.884400     -6.708471      5.452743
  H      -1.153285     -5.877488      4.086721
  H      -3.920623     -7.180419      4.266032
  H      -2.586136     -7.659412      3.175278
  H      -7.016613     -6.090201      2.671925
  H      -6.032667     -6.787051      3.964341
  H      -5.150059     -5.691387      1.245775
  H      -4.931588     -7.357528      1.855542
  H      -2.042174     -3.907211      0.403759
  H      -3.770717     -4.252040      0.248750
  H      -1.668468     -5.544113      2.046786
  H      -2.680757     -6.353144      0.819398
  C      -3.201999     -1.445093      0.251099
  C      -2.969889     -1.809329      1.720626
  C      -1.561219     -1.349796      2.219270
  C      -0.429774     -2.236345      1.787890
  C      -0.138132     -3.390522      2.532983
  C       0.858211     -4.274371      2.132777
  C       1.619076     -4.029581      0.980032
  C       2.707023     -4.997639      0.577010
  C       3.749155     -5.246384      1.649065
  C       4.243805     -4.191437      2.430188
  C       5.213313     -4.418403      3.408758
  C       5.710922     -5.707094      3.621050
  C       5.227098     -6.764665      2.848638
  C       4.249507     -6.534487      1.877007
  C       1.349800     -2.867041      0.248564
  C       0.336318     -1.987165      0.642339
  C      -7.756523     -4.917403      5.313860
  C      -7.007360     -4.028401      4.317962
  C      -7.939120     -3.485707      3.200835
  C      -9.055656     -2.627024      3.728161
  C     -10.383648     -3.077755      3.746509
  C     -11.405749     -2.293699      4.278406
  C     -11.135733     -1.026732      4.813413
  C     -12.246378     -0.191948      5.407668
  C     -12.891052     -0.806334      6.635423
  C     -14.282421     -0.784066      6.797277
  C     -14.882194     -1.322634      7.938409
  C     -14.094412     -1.894983      8.938885
  C     -12.705196     -1.926399      8.786666
  C     -12.110777     -1.389603      7.644175
  C      -9.810926     -0.572853      4.794042
  C      -8.787329     -1.357171      4.259087
  C      -3.119780     -5.388430      7.409987
  C      -2.527961     -4.382695      6.413291
  C      -1.074912     -3.944677      6.760394
  C       0.041552     -4.949438      6.629091
  C       0.168835     -6.054563      7.487859
  C       1.204331     -6.974175      7.328757
  C       2.160196     -6.822473      6.313748
  C       3.306484     -7.800591      6.174872
  C       4.353759     -7.619046      7.255046
  C       4.558600     -8.597919      8.234222
  C       5.509918     -8.416251      9.242505
  C       6.272363     -7.248370      9.283366
  C       6.075990     -6.262834      8.310475
  C       5.124169     -6.447012      7.308262
  C       2.053383     -5.709811      5.472219
  C       1.015464     -4.791065      5.634088
  H      -4.205360     -1.755635     -0.074170
  H      -2.464486     -1.907647     -0.420006
  H      -3.127363     -0.355045      0.127440
  H      -3.692599     -1.220821      2.307832
  H      -1.394173     -0.313171      1.885331
  H      -1.600050     -1.339966      3.319570
  H      -0.726430     -3.594565      3.430043
  H       1.068335     -5.161995      2.734643
  H       3.207009     -4.625901     -0.333387
  H       2.255699     -5.964752      0.299835
  H       3.851090     -3.184198      2.275706
  H       5.581541     -3.585296      4.010662
  H       6.467152     -5.887798      4.386466
  H       5.608112     -7.775375      3.004195
  H       3.873428     -7.367832      1.277866
  H       1.941570     -2.647995     -0.644010
  H       0.143269     -1.087726      0.052311
  H      -7.069321     -5.288228      6.088552
  H      -8.559090     -4.348835      5.804142
  H      -8.220331     -5.784646      4.819483
  H      -6.635161     -3.147670      4.861466
  H      -7.302649     -2.904751      2.515103
  H      -8.359231     -4.329355      2.630182
  H     -10.616558     -4.063806      3.336231
  H     -12.430892     -2.672771      4.286319
  H     -11.844643      0.801598      5.668533
  H     -13.030233     -0.018836      4.652985
  H     -14.903232     -0.342288      6.013785
  H     -15.968662     -1.299932      8.042974
  H     -14.560116     -2.319993      9.829707
  H     -12.080506     -2.375895      9.561059
  H     -11.025664     -1.429814      7.525833
  H      -9.579601      0.414819      5.201482
  H      -7.760551     -0.981171      4.253351
  H      -4.189669     -5.527115      7.196054
  H      -2.636493     -6.374562      7.364596
  H      -3.016095     -5.018128      8.441068
  H      -3.112491     -3.455282      6.514842
  H      -0.841253     -3.080434      6.119139
  H      -1.105188     -3.567702      7.797477
  H      -0.544867     -6.193123      8.302108
  H       1.283350     -7.820655      8.016158
  H       3.771457     -7.665743      5.186199
  H       2.923939     -8.831918      6.219058
  H       3.966204     -9.515804      8.204848
  H       5.655009     -9.191577      9.997322
  H       7.015894     -7.104791     10.069225
  H       6.667894     -5.345761      8.335131
  H       4.966284     -5.669810      6.557102
  H       2.793477     -5.554875      4.682329
  H       0.954618     -3.928119      4.968586
  N      -4.342314     -2.091148      4.623629
  H      -3.742097     -1.276432      4.485546
  H      -4.769807     -1.993523      5.547408
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.028268658264
  N      -3.233591     -3.245213      2.008917
  C      -2.936247     -4.219660      0.958401
  C      -2.667720     -5.587825      1.569895
  N      -3.643786     -5.887527      2.644571
  C      -4.960694     -6.315962      2.115022
  C      -6.051182     -6.025554      3.138044
  N      -5.841174     -4.694272      3.701913
  Mo     -4.002693     -3.948896      3.714435
  N      -2.763280     -4.821809      5.002244
  C      -2.141289     -6.082230      4.581270
  C      -3.093290     -6.827827      3.652590
  H      -1.911543     -6.733659      5.439651
  H      -1.172926     -5.903164      4.078120
  H      -3.940291     -7.207888      4.240483
  H      -2.599185     -7.684587      3.157069
  H      -7.028589     -6.107976      2.628767
  H      -6.052147     -6.803725      3.927714
  H      -5.150700     -5.722125      1.209773
  H      -4.939492     -7.384677      1.830838
  H      -2.036926     -3.939828      0.383359
  H      -3.765527     -4.283136      0.224290
  H      -1.674264     -5.575569      2.034929
  H      -2.680489     -6.383288      0.801876
  C      -3.193671     -1.476701      0.221059
  C      -2.968810     -1.836614      1.692803
  C      -1.564227     -1.373852      2.198514
  C      -0.424787     -2.249088      1.764397
  C      -0.128878     -3.409352      2.498005
  C       0.883891     -4.276215      2.100716
  C       1.658416     -4.006498      0.963023
  C       2.775401     -4.945596      0.565960
  C       3.807156     -5.165492      1.654060
  C       4.320629     -4.088841      2.391873
  C       5.267420     -4.296926      3.396582
  C       5.723186     -5.587761      3.679212
  C       5.222722     -6.666635      2.947556
  C       4.269345     -6.454744      1.948444
  C       1.380851     -2.840412      0.239993
  C       0.350658     -1.978420      0.629979
  C      -7.763275     -4.937355      5.282942
  C      -7.020674     -4.047987      4.282075
  C      -7.960180     -3.505930      3.171462
  C      -9.064969     -2.637362      3.707626
  C     -10.393819     -3.083572      3.756775
  C     -11.402202     -2.291427      4.302831
  C     -11.117230     -1.020420      4.820841
  C     -12.212895     -0.179805      5.434944
  C     -12.827097     -0.785683      6.682308
  C     -14.214021     -0.770915      6.876685
  C     -14.783100     -1.302215      8.037213
  C     -13.968211     -1.859361      9.024198
  C     -12.582508     -1.883616      8.839307
  C     -12.019073     -1.354310      7.678056
  C      -9.792173     -0.570369      4.768513
  C      -8.782110     -1.363239      4.220317
  C      -3.176068     -5.430362      7.381770
  C      -2.578218     -4.413927      6.399794
  C      -1.132945     -3.971275      6.770527
  C      -0.012426     -4.971481      6.643085
  C       0.117460     -6.073256      7.505562
  C       1.155262     -6.991183      7.349734
  C       2.109534     -6.840862      6.333118
  C       3.259270     -7.815190      6.195872
  C       4.308464     -7.624598      7.272554
  C       4.518254     -8.599973      8.254433
  C       5.472064     -8.413622      9.259492
  C       6.232635     -7.244232      9.294166
  C       6.031460     -6.262189      8.318675
  C       5.076803     -6.450949      7.319807
  C       1.999545     -5.731608      5.487481
  C       0.960090     -4.814276      5.646512
  H      -4.192758     -1.795135     -0.109709
  H      -2.448752     -1.936274     -0.444115
  H      -3.125270     -0.386594      0.094185
  H      -3.696121     -1.248650      2.274890
  H      -1.400915     -0.334021      1.872599
  H      -1.606301     -1.370179      3.298762
  H      -0.725159     -3.631731      3.385508
  H       1.095302     -5.167250      2.697164
  H       3.273811     -4.553944     -0.336521
  H       2.353739     -5.924265      0.284151
  H       3.961634     -3.078764      2.182672
  H       5.648802     -3.446789      3.965617
  H       6.456929     -5.753892      4.469566
  H       5.572989     -7.679324      3.156232
  H       3.879026     -7.303885      1.381578
  H       1.980517     -2.602476     -0.642482
  H       0.155081     -1.073537      0.049081
  H      -7.070292     -5.311345      6.050938
  H      -8.560155     -4.367682      5.781224
  H      -8.233884     -5.802552      4.791305
  H      -6.647134     -3.166703      4.823974
  H      -7.327795     -2.931357      2.476592
  H      -8.391446     -4.349416      2.608881
  H     -10.637791     -4.073053      3.361387
  H     -12.427861     -2.667688      4.336749
  H     -11.804150      0.815179      5.678894
  H     -13.014183     -0.011235      4.697593
  H     -14.856264     -0.340724      6.103960
  H     -15.866960     -1.285140      8.167198
  H     -14.409740     -2.278105      9.930210
  H     -11.936849     -2.321700      9.603025
  H     -10.936933     -1.389465      7.533456
  H      -9.549323      0.420089      5.162349
  H      -7.754391     -0.990802      4.191680
  H      -4.241000     -5.579698      7.150992
  H      -2.680746     -6.410651      7.339319
  H      -3.092333     -5.064569      8.416381
  H      -3.170459     -3.491103      6.497290
  H      -0.894301     -3.099751      6.141056
  H      -1.178161     -3.605789      7.811157
  H      -0.597291     -6.211435      8.319136
  H       1.235982     -7.835220      8.039928
  H       3.720326     -7.682410      5.204977
  H       2.882233     -8.848391      6.244972
  H       3.927704     -9.519156      8.228898
  H       5.620666     -9.186208     10.016458
  H       6.978195     -7.096248     10.077325
  H       6.621316     -5.343656      8.338804
  H       4.915030     -5.674754      6.568425
  H       2.738845     -5.577883      4.696732
  H       0.898481     -3.953266      4.978381
  N      -4.358733     -2.109870      4.585355
  H      -3.741895     -1.305632      4.456848
  H      -4.788790     -2.010990      5.508122
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.028364279052
  N      -3.219685     -3.245655      1.997907
  C      -2.922904     -4.229122      0.955793
  C      -2.656529     -5.591998      1.579533
  N      -3.636978     -5.882518      2.652859
  C      -4.952082     -6.313983      2.121634
  C      -6.046762     -6.014557      3.137706
  N      -5.837997     -4.679435      3.692012
  Mo     -4.000065     -3.933339      3.704826
  N      -2.766838     -4.796521      5.004830
  C      -2.143569     -6.060637      4.597705
  C      -3.091291     -6.814559      3.670988
  H      -1.917460     -6.704682      5.462354
  H      -1.172993     -5.886479      4.097253
  H      -3.940790     -7.189689      4.258464
  H      -2.594874     -7.675647      3.185302
  H      -7.022249     -6.100332      2.625124
  H      -6.051321     -6.786869      3.933230
  H      -5.137936     -5.727725      1.210586
  H      -4.931280     -7.385046      1.846495
  H      -2.022361     -3.955669      0.379592
  H      -3.751211     -4.298160      0.220946
  H      -1.664598     -5.576137      2.048121
  H      -2.666446     -6.393354      0.817614
  C      -3.176488     -1.494314      0.194154
  C      -2.952899     -1.840245      1.669506
  C      -1.547062     -1.375820      2.169309
  C      -0.407025     -2.251496      1.737418
  C      -0.106980     -3.406563      2.477722
  C       0.908797     -4.272434      2.086104
  C       1.681696     -4.007130      0.946408
  C       2.803085     -4.943247      0.554325
  C       3.820436     -5.177413      1.653838
  C       4.327317     -4.109680      2.408973
  C       5.269621     -4.329118      3.414926
  C       5.723008     -5.623413      3.686430
  C       5.221914     -6.694951      2.944623
  C       4.278300     -6.470581      1.938840
  C       1.398369     -2.847623      0.215015
  C       0.366186     -1.985761      0.600444
  C      -7.754008     -4.919792      5.280621
  C      -7.016275     -4.032685      4.274154
  C      -7.960883     -3.494899      3.165823
  C      -9.068016     -2.632351      3.706349
  C     -10.394509     -3.085128      3.760096
  C     -11.404068     -2.299326      4.313144
  C     -11.122364     -1.028765      4.834225
  C     -12.218266     -0.195966      5.458370
  C     -12.824207     -0.811783      6.704725
  C     -14.210599     -0.809296      6.902565
  C     -14.772404     -1.352097      8.061347
  C     -13.950634     -1.909110      9.042675
  C     -12.565259     -1.921053      8.854275
  C     -12.009070     -1.379940      7.694998
  C      -9.800016     -0.571883      4.776469
  C      -8.788912     -1.358127      4.220755
  C      -3.195462     -5.388953      7.386408
  C      -2.590903     -4.379387      6.401092
  C      -1.147061     -3.935196      6.776894
  C      -0.027627     -4.936889      6.650947
  C       0.096515     -6.040985      7.511195
  C       1.129090     -6.964423      7.352830
  C       2.084620     -6.816254      6.337107
  C       3.226519     -7.799179      6.194687
  C       4.277324     -7.624641      7.272095
  C       4.496496     -8.618459      8.233366
  C       5.454565     -8.447813      9.237203
  C       6.210366     -7.275951      9.290892
  C       5.999467     -6.275814      8.336091
  C       5.040136     -6.448920      7.338853
  C       1.983110     -5.702191      5.496773
  C       0.947465     -4.780581      5.656900
  H      -4.176358     -1.813471     -0.133506
  H      -2.432764     -1.962554     -0.466278
  H      -3.105302     -0.405705      0.056595
  H      -3.678744     -1.244638      2.245664
  H      -1.385412     -0.337584      1.837270
  H      -1.585942     -1.366288      3.269651
  H      -0.701520     -3.624400      3.367116
  H       1.123286     -5.158361      2.689039
  H       3.312132     -4.540737     -0.337378
  H       2.385400     -5.918795      0.256411
  H       3.968427     -3.097239      2.210870
  H       5.648904     -3.485173      3.994435
  H       6.452529     -5.798202      4.478605
  H       5.564452     -7.711255      3.150073
  H       3.887872     -7.313468      1.363086
  H       1.997704     -2.612532     -0.668466
  H       0.168046     -1.084895      0.014199
  H      -7.057632     -5.291139      6.046739
  H      -8.549102     -4.349076      5.780553
  H      -8.226183     -5.786680      4.793485
  H      -6.641767     -3.149222      4.812022
  H      -7.333054     -2.916801      2.469811
  H      -8.389235     -4.340386      2.603889
  H     -10.635433     -4.074701      3.363142
  H     -12.427773     -2.680430      4.351043
  H     -11.812138      0.798888      5.706807
  H     -13.023279     -0.025626      4.725353
  H     -14.858246     -0.378450      6.134696
  H     -15.856005     -1.343844      8.194353
  H     -14.386410     -2.336679      9.947339
  H     -11.914325     -2.358582      9.613819
  H     -10.927096     -1.405637      7.547162
  H      -9.559876      0.418010      5.173277
  H      -7.763055     -0.980873      4.188319
  H      -4.258967     -5.539180      7.149880
  H      -2.700279     -6.369539      7.352531
  H      -3.117789     -5.017185      8.419324
  H      -3.183337     -3.455778      6.489904
  H      -0.906539     -3.063701      6.148346
  H      -1.194812     -3.570697      7.817768
  H      -0.620665     -6.178670      8.322686
  H       1.204032     -7.811740      8.039611
  H       3.689344     -7.662917      5.204719
  H       2.841836     -8.829878      6.236758
  H       3.909433     -9.539348      8.192603
  H       5.610284     -9.234451      9.978080
  H       6.959487     -7.139942     10.072813
  H       6.585275     -5.355104      8.371242
  H       4.871401     -5.659175      6.603474
  H       2.724831     -5.549076      4.708480
  H       0.891871     -3.917054      4.991561
  N      -4.361013     -2.083890      4.553084
  H      -3.735694     -1.285567      4.424833
  H      -4.793587     -1.978025      5.474447
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.028481447433
  N      -3.215199     -3.241292      1.971966
  C      -2.919201     -4.228889      0.933494
  C      -2.650867     -5.588926      1.562802
  N      -3.632285     -5.876224      2.636387
  C      -4.945621     -6.312170      2.104584
  C      -6.043676     -6.008292      3.115971
  N      -5.837219     -4.670979      3.665266
  Mo     -4.000780     -3.922490      3.678611
  N      -2.769387     -4.778294      4.985590
  C      -2.143393     -6.042991      4.585707
  C      -3.087070     -6.803375      3.659297
  H      -1.917493     -6.683357      5.452883
  H      -1.171930     -5.870353      4.086331
  H      -3.936931     -7.178279      4.246545
  H      -2.587572     -7.665264      3.178276
  H      -7.018074     -6.096744      2.601659
  H      -6.049214     -6.777605      3.914604
  H      -5.129835     -5.732554      1.188931
  H      -4.923531     -7.384959      1.836734
  H      -2.019774     -3.957458      0.354788
  H      -3.748369     -4.302767      0.199897
  H      -1.658848     -5.570398      2.031636
  H      -2.659169     -6.392752      0.803463
  C      -3.160753     -1.496821      0.162686
  C      -2.945344     -1.837140      1.640710
  C      -1.540770     -1.373547      2.142081
  C      -0.397840     -2.247658      1.714052
  C      -0.098385     -3.402471      2.455170
  C       0.923321     -4.264766      2.070145
  C       1.702083     -3.996094      0.935633
  C       2.830214     -4.926543      0.547002
  C       3.816452     -5.196823      1.667090
  C       4.322003     -4.151687      2.453844
  C       5.242695     -4.404105      3.471412
  C       5.671250     -5.710072      3.727719
  C       5.165165     -6.760798      2.960063
  C       4.247715     -6.502476      1.938148
  C       1.417180     -2.838630      0.201583
  C       0.380336     -1.979642      0.581060
  C      -7.744041     -4.917268      5.264440
  C      -7.014362     -4.028302      4.253431
  C      -7.967418     -3.491987      3.151442
  C      -9.071019     -2.632135      3.702963
  C     -10.395259     -3.089193      3.775588
  C     -11.399355     -2.305685      4.341694
  C     -11.114005     -1.033624      4.857544
  C     -12.203406     -0.203070      5.496486
  C     -12.799910     -0.829228      6.741751
  C     -14.186094     -0.856498      6.936888
  C     -14.738174     -1.413390      8.093850
  C     -13.906548     -1.955095      9.075261
  C     -12.520772     -1.936958      8.889606
  C     -11.974389     -1.381639      7.732603
  C      -9.794402     -0.572413      4.780355
  C      -8.788946     -1.356193      4.211066
  C      -3.209226     -5.365115      7.367586
  C      -2.602974     -4.356315      6.382321
  C      -1.162381     -3.905755      6.764695
  C      -0.041843     -4.907698      6.650351
  C       0.084759     -5.998829      7.526598
  C       1.115899     -6.925574      7.377890
  C       2.066099     -6.794301      6.354886
  C       3.203931     -7.782970      6.219851
  C       4.255483     -7.609437      7.296338
  C       4.522303     -8.629732      8.217213
  C       5.487487     -8.462663      9.214918
  C       6.203082     -7.267720      9.302337
  C       5.943884     -6.241267      8.388245
  C       4.976957     -6.410921      7.397827
  C       1.963081     -5.692067      5.499326
  C       0.930141     -4.765802      5.651640
  H      -4.158323     -1.818578     -0.169230
  H      -2.412733     -1.967008     -0.491397
  H      -3.090011     -0.408760      0.020953
  H      -3.672231     -1.237745      2.211751
  H      -1.379096     -0.335737      1.808191
  H      -1.580934     -1.362068      3.242419
  H      -0.696414     -3.620994      3.341627
  H       1.135946     -5.149473      2.675256
  H       3.361211     -4.498715     -0.319495
  H       2.417725     -5.891922      0.211061
  H       3.980351     -3.130440      2.270791
  H       5.624028     -3.576465      4.072641
  H       6.383008     -5.910200      4.529814
  H       5.483141     -7.786657      3.158186
  H       3.852546     -7.328434      1.341715
  H       2.021905     -2.599949     -0.677251
  H       0.183179     -1.079230     -0.006153
  H      -7.042058     -5.288056      6.025593
  H      -8.536348     -4.347838      5.770076
  H      -8.218393     -5.784408      4.779928
  H      -6.639702     -3.143792      4.789817
  H      -7.345893     -2.911314      2.452057
  H      -8.397902     -4.337715      2.591366
  H     -10.638527     -4.079895      3.383041
  H     -12.421284     -2.689630      4.394467
  H     -11.792761      0.788320      5.750692
  H     -13.012860     -0.024239      4.770310
  H     -14.841559     -0.436599      6.169582
  H     -15.821916     -1.427579      8.225124
  H     -14.334516     -2.393269      9.978546
  H     -11.862320     -2.361860      9.649800
  H     -10.891923     -1.383826      7.585989
  H      -9.551577      0.418321      5.173246
  H      -7.764891     -0.975680      4.163631
  H      -4.270408     -5.521245      7.124786
  H      -2.708494     -6.342914      7.338558
  H      -3.139639     -4.990978      8.400155
  H      -3.199534     -3.434907      6.465156
  H      -0.919823     -3.037671      6.132552
  H      -1.215726     -3.536394      7.803596
  H      -0.629821     -6.123904      8.342360
  H       1.193219     -7.762453      8.077036
  H       3.669041     -7.651551      5.229821
  H       2.816673     -8.812609      6.264397
  H       3.965962     -9.567948      8.149390
  H       5.679908     -9.269763      9.924445
  H       6.957766     -7.133741     10.079217
  H       6.497304     -5.302129      8.450517
  H       4.770760     -5.601008      6.694891
  H       2.702113     -5.551146      4.706402
  H       0.875115     -3.911048      4.975326
  N      -4.370099     -2.068528      4.515957
  H      -3.739855     -1.272022      4.395000
  H      -4.819397     -1.959255      5.429655
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.028577950651
  N      -3.213264     -3.244512      1.960710
  C      -2.918172     -4.236857      0.926535
  C      -2.646196     -5.593450      1.561925
  N      -3.626929     -5.877592      2.637349
  C      -4.939417     -6.318939      2.107939
  C      -6.038808     -6.011297      3.116938
  N      -5.834354     -4.671488      3.660274
  Mo     -4.000097     -3.918431      3.669208
  N      -2.765542     -4.765077      4.979577
  C      -2.137784     -6.030738      4.586947
  C      -3.080037     -6.798510      3.665017
  H      -1.909294     -6.666005      5.457245
  H      -1.167108     -5.859894      4.085351
  H      -3.929167     -7.171838      4.254450
  H      -2.578796     -7.661918      3.188709
  H      -7.012785     -6.102968      2.602218
  H      -6.044089     -6.777268      3.918889
  H      -5.124096     -5.746146      1.188092
  H      -4.915947     -7.393485      1.847452
  H      -2.020626     -3.967225      0.344118
  H      -3.748858     -4.316635      0.195268
  H      -1.653584     -5.571221      2.029788
  H      -2.653499     -6.400420      0.805892
  C      -3.157027     -1.508534      0.142957
  C      -2.946577     -1.840967      1.623698
  C      -1.545630     -1.371087      2.126557
  C      -0.396324     -2.237389      1.699655
  C      -0.094447     -3.394396      2.436187
  C       0.937065     -4.247239      2.055302
  C       1.723481     -3.965948      0.929503
  C       2.861727     -4.884964      0.540494
  C       3.812873     -5.201937      1.678495
  C       4.325682     -4.185572      2.497644
  C       5.218660     -4.480648      3.528168
  C       5.611118     -5.801365      3.766204
  C       5.096141     -6.824055      2.967192
  C       4.206731     -6.522995      1.932018
  C       1.434394     -2.807471      0.198484
  C       0.387959     -1.958301      0.573492
  C      -7.731988     -4.919405      5.270797
  C      -7.010634     -4.031357      4.252880
  C      -7.971114     -3.500621      3.154356
  C      -9.071784     -2.639969      3.710286
  C     -10.394215     -3.099595      3.799875
  C     -11.394444     -2.313517      4.369265
  C     -11.106839     -1.036221      4.871112
  C     -12.192858     -0.199920      5.509430
  C     -12.797246     -0.828218      6.749175
  C     -14.185374     -0.895254      6.917228
  C     -14.743438     -1.458639      8.068449
  C     -13.915665     -1.966570      9.070739
  C     -12.527405     -1.908086      8.912378
  C     -11.975227     -1.346709      7.761339
  C      -9.789165     -0.572878      4.777656
  C      -8.787621     -1.359345      4.205054
  C      -3.203600     -5.342594      7.364359
  C      -2.601984     -4.335503      6.374752
  C      -1.162957     -3.878591      6.755258
  C      -0.042984     -4.881944      6.647547
  C       0.088642     -5.960008      7.539218
  C       1.116823     -6.890975      7.396152
  C       2.057423     -6.778005      6.362040
  C       3.189401     -7.773250      6.230292
  C       4.248086     -7.603713      7.300616
  C       4.586102     -8.658304      8.157315
  C       5.566005     -8.498657      9.141893
  C       6.224899     -7.276201      9.280534
  C       5.893599     -6.215166      8.431515
  C       4.912119     -6.377866      7.454297
  C       1.949230     -5.688922      5.490485
  C       0.920723     -4.756812      5.639135
  H      -4.151279     -1.837361     -0.192041
  H      -2.403355     -1.977665     -0.505310
  H      -3.091665     -0.420779     -0.003636
  H      -3.676976     -1.240801      2.189345
  H      -1.389393     -0.332238      1.792928
  H      -1.586438     -1.360043      3.227002
  H      -0.697361     -3.620549      3.317322
  H       1.149910     -5.133395      2.658068
  H       3.417270     -4.423414     -0.292346
  H       2.458269     -5.835713      0.155004
  H       4.011160     -3.152864      2.330768
  H       5.606680     -3.674424      4.153788
  H       6.301184     -6.034292      4.578412
  H       5.384052     -7.861112      3.152297
  H       3.803739     -7.326916      1.311062
  H       2.045077     -2.558428     -0.673381
  H       0.189133     -1.056326     -0.010756
  H      -7.024449     -5.286817      6.028422
  H      -8.522088     -4.350225      5.780114
  H      -8.207755     -5.788627      4.791448
  H      -6.636681     -3.143922      4.784886
  H      -7.354644     -2.921158      2.449600
  H      -8.403212     -4.349037      2.599593
  H     -10.639046     -4.093894      3.417525
  H     -12.415095     -2.698840      4.435052
  H     -11.775473      0.787065      5.769344
  H     -12.997706     -0.012107      4.780360
  H     -14.837870     -0.500777      6.134062
  H     -15.828701     -1.503714      8.178667
  H     -14.347985     -2.409356      9.969711
  H     -11.872076     -2.305909      9.689743
  H     -10.890446     -1.316958      7.635588
  H      -9.544748      0.421709      5.159663
  H      -7.765023     -0.976824      4.143633
  H      -4.263347     -5.506643      7.120540
  H      -2.695954     -6.317068      7.340019
  H      -3.137832     -4.963719      8.395394
  H      -3.202374     -3.416183      6.453052
  H      -0.921367     -3.014779      6.117003
  H      -1.216618     -3.503219      7.791940
  H      -0.619883     -6.071170      8.362374
  H       1.199151     -7.716797      8.107786
  H       3.652329     -7.648089      5.238132
  H       2.798157     -8.801259      6.278525
  H       4.073172     -9.617290      8.049092
  H       5.813587     -9.332691      9.801413
  H       6.990426     -7.147159     10.047604
  H       6.401127     -5.254009      8.535322
  H       4.648383     -5.540931      6.804273
  H       2.681680     -5.562048      4.689075
  H       0.863990     -3.911238      4.951666
  N      -4.377999     -2.059739      4.494341
  H      -3.737471     -1.269628      4.386548
  H      -4.837653     -1.950213      5.402770
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.028662656696
  N      -3.219002     -3.256938      1.958454
  C      -2.923731     -4.250842      0.925907
  C      -2.647301     -5.605760      1.563502
  N      -3.626247     -5.889603      2.640979
  C      -4.938588     -6.334151      2.113901
  C      -6.038024     -6.026611      3.123016
  N      -5.834785     -4.686152      3.664690
  Mo     -4.002247     -3.928984      3.668918
  N      -2.762521     -4.769885      4.978192
  C      -2.134460     -6.036058      4.588000
  C      -3.077369     -6.807600      3.670148
  H      -1.902089     -6.668542      5.459341
  H      -1.165646     -5.865642      4.082701
  H      -3.925601     -7.179660      4.261775
  H      -2.575962     -7.671731      3.195529
  H      -7.011833     -6.119596      2.608054
  H      -6.042886     -6.791854      3.925699
  H      -5.124836     -5.763879      1.192843
  H      -4.914079     -7.409302      1.855992
  H      -2.028128     -3.980451      0.340827
  H      -3.755621     -4.334859      0.196576
  H      -1.653563     -5.580635      2.029063
  H      -2.654577     -6.414107      0.808962
  C      -3.166190     -1.525058      0.135731
  C      -2.960017     -1.852757      1.618337
  C      -1.564801     -1.372663      2.124930
  C      -0.406762     -2.227965      1.699222
  C      -0.097948     -3.386146      2.430819
  C       0.946957     -4.224753      2.053575
  C       1.739706     -3.927110      0.936753
  C       2.893555     -4.828196      0.550053
  C       3.817413     -5.174225      1.701061
  C       4.336633     -4.173243      2.535347
  C       5.207122     -4.491873      3.577971
  C       5.571471     -5.821202      3.812214
  C       5.051958     -6.828302      2.996382
  C       4.182470     -6.503944      1.951038
  C       1.441559     -2.768889      0.208886
  C       0.382185     -1.934527      0.579738
  C      -7.726246     -4.934119      5.282877
  C      -7.010897     -4.047819      4.259267
  C      -7.975967     -3.522559      3.161628
  C      -9.071652     -2.655703      3.717658
  C     -10.393564     -3.113332      3.824487
  C     -11.388793     -2.318444      4.390355
  C     -11.096581     -1.033891      4.870679
  C     -12.178535     -0.183479      5.498344
  C     -12.795582     -0.801398      6.736452
  C     -14.184717     -0.906581      6.873269
  C     -14.753261     -1.464313      8.022272
  C     -13.934973     -1.927313      9.053593
  C     -12.545527     -1.829937      8.926753
  C     -11.982975     -1.274897      7.777839
  C      -9.779075     -0.573358      4.761891
  C      -8.782567     -1.368901      4.193018
  C      -3.196776     -5.343293      7.365001
  C      -2.599899     -4.336408      6.372531
  C      -1.161907     -3.874421      6.752253
  C      -0.043463     -4.880062      6.650965
  C       0.094348     -5.943681      7.559167
  C       1.117620     -6.880669      7.420434
  C       2.045539     -6.789718      6.372632
  C       3.168940     -7.793892      6.241482
  C       4.248295     -7.619470      7.290666
  C       4.663643     -8.693091      8.087603
  C       5.670804     -8.531045      9.043767
  C       6.279222     -7.286551      9.214336
  C       5.869965     -6.206202      8.425961
  C       4.861937     -6.371794      7.476508
  C       1.931791     -5.714453      5.484866
  C       0.910043     -4.774294      5.631207
  H      -4.156145     -1.862408     -0.203508
  H      -2.405465     -1.989310     -0.507714
  H      -3.109083     -0.437084     -0.012611
  H      -3.696291     -1.255952      2.179951
  H      -1.416664     -0.332048      1.793000
  H      -1.607788     -1.363871      3.225379
  H      -0.704375     -3.622960      3.306760
  H       1.165271     -5.111762      2.652921
  H       3.466739     -4.336580     -0.252920
  H       2.506307     -5.768274      0.123363
  H       4.043821     -3.133644      2.371616
  H       5.600084     -3.697401      4.215427
  H       6.245202     -6.071861      4.632997
  H       5.318796     -7.871432      3.177705
  H       3.774711     -7.295636      1.317311
  H       2.057044     -2.507012     -0.655843
  H       0.177838     -1.031702     -0.001274
  H      -7.014656     -5.296790      6.039012
  H      -8.515815     -4.365409      5.793506
  H      -8.201343     -5.806221      4.808131
  H      -6.638565     -3.157192      4.786926
  H      -7.361551     -2.948247      2.451012
  H      -8.411738     -4.373567      2.613854
  H     -10.642136     -4.112465      3.457471
  H     -12.409417     -2.701401      4.468963
  H     -11.752490      0.800196      5.756321
  H     -12.976628      0.008756      4.763092
  H     -14.829695     -0.546579      6.067633
  H     -15.839057     -1.539623      8.108037
  H     -14.375190     -2.365237      9.951114
  H     -11.897760     -2.192055      9.727548
  H     -10.896819     -1.213995      7.676756
  H      -9.531155      0.426528      5.127395
  H      -7.760142     -0.988318      4.117624
  H      -4.254063     -5.517647      7.117547
  H      -2.680180     -6.313258      7.347759
  H      -3.138567     -4.958378      8.394185
  H      -3.203658     -3.419148      6.448671
  H      -0.920754     -3.014918      6.108081
  H      -1.216415     -3.493273      7.786662
  H      -0.605115     -6.037556      8.392227
  H       1.205702     -7.694274      8.145316
  H       3.618690     -7.685981      5.241086
  H       2.772135     -8.818845      6.307597
  H       4.189383     -9.668808      7.954898
  H       5.978410     -9.380226      9.657093
  H       7.065182     -7.155328      9.960085
  H       6.336767     -5.227735      8.555944
  H       4.536012     -5.520588      6.874922
  H       2.656139     -5.603969      4.673689
  H       0.850998     -3.938317      4.932401
  N      -4.386953     -2.069195      4.490027
  H      -3.741644     -1.281604      4.393312
  H      -4.860922     -1.958794      5.390829
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.028757233247
  N      -3.222766     -3.264390      1.983593
  C      -2.925659     -4.254298      0.948056
  C      -2.647639     -5.610865      1.581635
  N      -3.626572     -5.899065      2.658068
  C      -4.938782     -6.342030      2.129387
  C      -6.038304     -6.040842      3.140160
  N      -5.836251     -4.702688      3.687484
  Mo     -4.004452     -3.941943      3.692529
  N      -2.760645     -4.784470      4.996264
  C      -2.133603     -6.050421      4.602380
  C      -3.078167     -6.819569      3.685180
  H      -1.898543     -6.683918      5.472351
  H      -1.166644     -5.878334      4.094388
  H      -3.926968     -7.190937      4.276389
  H      -2.577877     -7.683423      3.208952
  H      -7.011194     -6.132227      2.623042
  H      -6.044248     -6.809595      3.939316
  H      -5.125697     -5.766379      1.211878
  H      -4.913634     -7.415774      1.865366
  H      -2.029361     -3.980879      0.365226
  H      -3.756241     -4.336620      0.217250
  H      -1.653964     -5.585373      2.047202
  H      -2.654226     -6.417251      0.825031
  C      -3.172203     -1.526273      0.165533
  C      -2.968165     -1.858428      1.647455
  C      -1.575990     -1.375465      2.159462
  C      -0.413953     -2.222453      1.728007
  C      -0.098141     -3.384093      2.450897
  C       0.953514     -4.212027      2.068246
  C       1.744817     -3.900748      0.954116
  C       2.904321     -4.791095      0.559679
  C       3.817811     -5.164882      1.708756
  C       4.346737     -4.177705      2.554163
  C       5.209866     -4.515733      3.596880
  C       5.559571     -5.851272      3.817723
  C       5.033068     -6.843861      2.988933
  C       4.166883     -6.500570      1.946394
  C       1.438955     -2.739339      0.234396
  C       0.373730     -1.915620      0.610920
  C      -7.730127     -4.951417      5.302359
  C      -7.014400     -4.065237      4.279443
  C      -7.976995     -3.542388      3.178032
  C      -9.071433     -2.669163      3.726430
  C     -10.394146     -3.123524      3.836801
  C     -11.389531     -2.319727      4.389689
  C     -11.096858     -1.028806      4.852038
  C     -12.180637     -0.163659      5.456948
  C     -12.819743     -0.764789      6.691726
  C     -14.209700     -0.900759      6.790375
  C     -14.798809     -1.445596      7.935173
  C     -14.000663     -1.863660      9.001003
  C     -12.610778     -1.734875      8.912620
  C     -12.027619     -1.193333      7.767485
  C      -9.777684     -0.572529      4.742609
  C      -8.780926     -1.377404      4.187593
  C      -3.188385     -5.366851      7.382050
  C      -2.597773     -4.354828      6.391433
  C      -1.161028     -3.887626      6.771322
  C      -0.041165     -4.891221      6.667973
  C       0.105071     -5.949578      7.581332
  C       1.126607     -6.887711      7.438535
  C       2.043708     -6.804559      6.380445
  C       3.162611     -7.811524      6.242492
  C       4.272357     -7.623398      7.257872
  C       4.753436     -8.700842      8.011414
  C       5.794068     -8.528212      8.928779
  C       6.370153     -7.269024      9.104665
  C       5.895249     -6.184633      8.360089
  C       4.854406     -6.360945      7.448446
  C       1.922225     -5.733982      5.488010
  C       0.903590     -4.791263      5.639560
  H      -4.160816     -1.863907     -0.177369
  H      -2.409042     -1.986288     -0.478035
  H      -3.117330     -0.437497      0.022149
  H      -3.707644     -1.265994      2.209523
  H      -1.432578     -0.331719      1.835650
  H      -1.620183     -1.376043      3.259889
  H      -0.702993     -3.631185      3.325413
  H       1.180322     -5.101402      2.660905
  H       3.487628     -4.279226     -0.223329
  H       2.523096     -5.718951      0.101164
  H       4.067155     -3.133225      2.398406
  H       5.609471     -3.732509      4.244026
  H       6.229090     -6.116812      4.637413
  H       5.291062     -7.891009      3.158059
  H       3.752958     -7.281620      1.303142
  H       2.053172     -2.467377     -0.628144
  H       0.163522     -1.010086      0.036182
  H      -7.019414     -5.309267      6.061680
  H      -8.523641     -4.384786      5.809296
  H      -8.199837     -5.826557      4.827835
  H      -6.645292     -3.172879      4.806098
  H      -7.359122     -2.973203      2.466328
  H      -8.413801     -4.394703      2.633304
  H     -10.643508     -4.126960      3.482191
  H     -12.411132     -2.699605      4.470715
  H     -11.749961      0.818983      5.710777
  H     -12.967132      0.026924      4.708928
  H     -14.838481     -0.576009      5.957468
  H     -15.884551     -1.545800      7.990988
  H     -14.456759     -2.291207      9.895606
  H     -11.978763     -2.061394      9.740850
  H     -10.940688     -1.106772      7.697406
  H      -9.529338      0.431929      5.095110
  H      -7.757284     -1.000470      4.109912
  H      -4.242338     -5.553138      7.128831
  H      -2.660974     -6.331129      7.370565
  H      -3.140477     -4.977993      8.410278
  H      -3.205256     -3.440278      6.471143
  H      -0.923721     -3.027454      6.126513
  H      -1.216717     -3.507229      7.805782
  H      -0.585957     -6.037019      8.422173
  H       1.221573     -7.696862      8.167544
  H       3.588650     -7.723680      5.229755
  H       2.764989     -8.834236      6.335054
  H       4.304100     -9.688015      7.876257
  H       6.152620     -9.380659      9.509092
  H       7.181564     -7.130045      9.821218
  H       6.336271     -5.194880      8.494641
  H       4.477186     -5.508235      6.879803
  H       2.639225     -5.629029      4.669381
  H       0.839472     -3.958253      4.937659
  N      -4.393837     -2.085662      4.518663
  H      -3.749510     -1.296909      4.428729
  H      -4.877118     -1.975936      5.414120
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.028832113449
  N      -3.223779     -3.270684      2.012922
  C      -2.923741     -4.257576      0.975868
  C      -2.647462     -5.615481      1.607313
  N      -3.628539     -5.905857      2.681047
  C      -4.940291     -6.345994      2.149189
  C      -6.040646     -6.049612      3.160341
  N      -5.839379     -4.713556      3.712779
  Mo     -4.007332     -3.950923      3.719925
  N      -2.761469     -4.794770      5.020161
  C      -2.136816     -6.061987      4.624694
  C      -3.083425     -6.828231      3.708105
  H      -1.901218     -6.695367      5.494582
  H      -1.171055     -5.890120      4.114882
  H      -3.934102     -7.196535      4.298401
  H      -2.585267     -7.693596      3.232187
  H      -7.012149     -6.139177      2.640238
  H      -6.048916     -6.821286      3.956453
  H      -5.126639     -5.764693      1.235169
  H      -4.914908     -7.418292      1.878970
  H      -2.025103     -3.982573      0.397152
  H      -3.751548     -4.337312      0.241707
  H      -1.655047     -5.590208      2.075219
  H      -2.652600     -6.420762      0.849575
  C      -3.174754     -1.528183      0.197933
  C      -2.972275     -1.863370      1.679196
  C      -1.582123     -1.378408      2.196021
  C      -0.416668     -2.217889      1.758941
  C      -0.093780     -3.382146      2.474113
  C       0.964168     -4.199615      2.086222
  C       1.753912     -3.875752      0.974428
  C       2.917484     -4.757132      0.572073
  C       3.815044     -5.168776      1.719156
  C       4.359420     -4.202326      2.579608
  C       5.208117     -4.569629      3.624284
  C       5.530403     -5.914663      3.829729
  C       4.990216     -6.885566      2.984802
  C       4.135258     -6.513437      1.942423
  C       1.440477     -2.711660      0.262104
  C       0.369560     -1.898445      0.644116
  C      -7.740649     -4.960420      5.318271
  C      -7.020046     -4.074967      4.298776
  C      -7.976800     -3.552442      3.191975
  C      -9.069572     -2.671270      3.730751
  C     -10.394090     -3.120019      3.841031
  C     -11.388745     -2.307576      4.382563
  C     -11.093472     -1.013057      4.832533
  C     -12.177146     -0.135541      5.420921
  C     -12.841796     -0.731658      6.644045
  C     -14.229143     -0.913883      6.695607
  C     -14.840456     -1.459416      7.828414
  C     -14.067515     -1.831204      8.929434
  C     -12.680493     -1.655810      8.888292
  C     -12.075137     -1.113874      7.754949
  C      -9.771738     -0.562931      4.725211
  C      -8.775713     -1.376704      4.182324
  C      -3.187989     -5.383112      7.404961
  C      -2.599346     -4.368482      6.415957
  C      -1.162988     -3.899942      6.797379
  C      -0.043738     -4.903644      6.692716
  C       0.109984     -5.955544      7.612503
  C       1.128854     -6.896074      7.466875
  C       2.035038     -6.823120      6.398602
  C       3.149345     -7.832535      6.255862
  C       4.299527     -7.618492      7.220901
  C       4.873953     -8.695633      7.906419
  C       5.959156     -8.503552      8.766054
  C       6.486595     -7.224732      8.952997
  C       5.917907     -6.140359      8.277636
  C       4.833375     -6.336153      7.422418
  C       1.906098     -5.758881      5.499527
  C       0.891590     -4.812654      5.654619
  H      -4.163505     -1.863158     -0.147168
  H      -2.411448     -1.987184     -0.446183
  H      -3.118678     -0.438963      0.058247
  H      -3.714271     -1.274135      2.241412
  H      -1.442432     -0.331773      1.880472
  H      -1.627490     -1.388162      3.296275
  H      -0.697011     -3.639763      3.347000
  H       1.200130     -5.091042      2.672296
  H       3.516780     -4.224530     -0.185011
  H       2.540485     -5.666961      0.074875
  H       4.103958     -3.150466      2.432015
  H       5.617796     -3.803247      4.285099
  H       6.187602     -6.203265      4.651531
  H       5.229670     -7.939198      3.140037
  H       3.709775     -7.278886      1.288034
  H       2.052470     -2.430832     -0.599157
  H       0.153652     -0.990281      0.075582
  H      -7.034072     -5.314069      6.083460
  H      -8.539562     -4.395116      5.818340
  H      -8.203923     -5.838258      4.842367
  H      -6.653821     -3.181887      4.825940
  H      -7.352961     -2.989183      2.480723
  H      -8.415380     -4.404878      2.648970
  H     -10.645509     -4.126340      3.496109
  H     -12.411740     -2.683407      4.464942
  H     -11.738677      0.841542      5.681908
  H     -12.949759      0.063439      4.660721
  H     -14.837571     -0.625518      5.834707
  H     -15.923473     -1.596058      7.847762
  H     -14.540904     -2.258753      9.815006
  H     -12.068135     -1.945601      9.744481
  H     -10.989929     -0.990420      7.722368
  H      -9.521281      0.443722      5.069912
  H      -7.749644     -1.005901      4.106773
  H      -4.238486     -5.579088      7.144556
  H      -2.652405     -6.342910      7.402266
  H      -3.151498     -4.988621      8.431568
  H      -3.208080     -3.454881      6.497721
  H      -0.926829     -3.039409      6.152506
  H      -1.220463     -3.520216      7.831832
  H      -0.573046     -6.035119      8.460717
  H       1.229839     -7.700077      8.200778
  H       3.540601     -7.778177      5.226550
  H       2.754637     -8.851538      6.392114
  H       4.463094     -9.698506      7.764262
  H       6.390252     -9.356337      9.294230
  H       7.332073     -7.071188      9.625880
  H       6.319846     -5.135470      8.422009
  H       4.383730     -5.485176      6.906351
  H       2.614740     -5.662630      4.672495
  H       0.822469     -3.983910      4.948074
  N      -4.400869     -2.096540      4.547147
  H      -3.756843     -1.307268      4.461221
  H      -4.889385     -1.986322      5.439503
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.028879994456
  N      -3.221406     -3.268291      2.023555
  C      -2.918460     -4.253738      0.986120
  C      -2.647179     -5.612922      1.616934
  N      -3.631804     -5.902860      2.687176
  C      -4.942980     -6.339199      2.151127
  C      -6.044631     -6.044208      3.161201
  N      -5.842882     -4.709554      3.717073
  Mo     -4.009259     -3.949286      3.728456
  N      -2.766666     -4.796012      5.029428
  C      -2.144465     -6.064847      4.633800
  C      -3.091549     -6.827478      3.714769
  H      -1.912354     -6.698904      5.504041
  H      -1.177640     -5.894416      4.125812
  H      -3.944518     -7.193664      4.302964
  H      -2.594956     -7.694162      3.239400
  H      -7.015200     -6.131883      2.639081
  H      -6.055140     -6.817533      3.955609
  H      -5.127065     -5.753663      1.239350
  H      -4.918276     -7.410418      1.876529
  H      -2.016745     -3.979031      0.412030
  H      -3.743108     -4.330312      0.248043
  H      -1.656611     -5.589453      2.088482
  H      -2.651046     -6.417599      0.858560
  C      -3.170395     -1.522898      0.211261
  C      -2.968109     -1.860752      1.691710
  C      -1.577089     -1.378360      2.210365
  C      -0.412662     -2.219131      1.772730
  C      -0.088132     -3.382404      2.488754
  C       0.968256     -4.200538      2.098135
  C       1.754086     -3.879163      0.982575
  C       2.913292     -4.764136      0.575941
  C       3.810914     -5.183520      1.719795
  C       4.364167     -4.220807      2.579147
  C       5.210230     -4.594251      3.623612
  C       5.521854     -5.941970      3.829280
  C       4.973225     -6.908518      2.985247
  C       4.120456     -6.530327      1.943188
  C       1.439547     -2.715444      0.270178
  C       0.370637     -1.901243      0.655435
  C      -7.752667     -4.954693      5.311989
  C      -7.024879     -4.068972      4.297902
  C      -7.975436     -3.542603      3.187730
  C      -9.067909     -2.658717      3.722650
  C     -10.394105     -3.103750      3.826061
  C     -11.388303     -2.290674      4.367573
  C     -11.090686     -0.999307      4.824566
  C     -12.172637     -0.123141      5.418357
  C     -12.840851     -0.729790      6.634321
  C     -14.226973     -0.923349      6.676178
  C     -14.840649     -1.481848      7.801305
  C     -14.071332     -1.855793      8.904156
  C     -12.685569     -1.669280      8.872688
  C     -12.077844     -1.114085      7.747040
  C      -9.767363     -0.552292      4.722873
  C      -8.771902     -1.366529      4.179964
  C      -3.200544     -5.386536      7.412616
  C      -2.606760     -4.372481      6.425921
  C      -1.169931     -3.908575      6.811978
  C      -0.052662     -4.914225      6.708512
  C       0.097369     -5.967022      7.627624
  C       1.115019     -6.909177      7.483480
  C       2.024252     -6.836531      6.417996
  C       3.138636     -7.845478      6.277975
  C       4.308876     -7.608049      7.213602
  C       4.914838     -8.675745      7.886959
  C       6.019364     -8.467319      8.717332
  C       6.534956     -7.181283      8.887424
  C       5.934817     -6.106454      8.224537
  C       4.831152     -6.318473      7.398029
  C       1.898365     -5.771588      5.518965
  C       0.884748     -4.824497      5.671674
  H      -4.161061     -1.852576     -0.133423
  H      -2.409954     -1.984457     -0.434398
  H      -3.109325     -0.433705      0.073333
  H      -3.709528     -1.271581      2.254713
  H      -1.435253     -0.331428      1.897031
  H      -1.624034     -1.390255      3.310472
  H      -0.688868     -3.640213      3.363341
  H       1.207391     -5.091612      2.683538
  H       3.515842     -4.233316     -0.180041
  H       2.530941     -5.669609      0.074984
  H       4.118281     -3.167005      2.429066
  H       5.625943     -3.831370      4.284677
  H       6.175511     -6.235619      4.651949
  H       5.205996     -7.963888      3.139508
  H       3.688999     -7.293061      1.289766
  H       2.047742     -2.437110     -0.594525
  H       0.153389     -0.993380      0.086916
  H      -7.051456     -5.308970      6.081836
  H      -8.554924     -4.389428      5.806741
  H      -8.212748     -5.832265      4.832538
  H      -6.658965     -3.177644      4.828243
  H      -7.346819     -2.980669      2.479548
  H      -8.414846     -4.392978      2.642159
  H     -10.647113     -4.108293      3.477140
  H     -12.412300     -2.664503      4.446409
  H     -11.730954      0.849624      5.689331
  H     -12.943442      0.085070      4.658779
  H     -14.832324     -0.633133      5.813734
  H     -15.922667     -1.626811      7.813588
  H     -14.546799     -2.293281      9.783726
  H     -12.075893     -1.960619      9.730253
  H     -10.993358     -0.982770      7.721855
  H      -9.515201      0.451923      5.073408
  H      -7.744146     -0.999216      4.110685
  H      -4.249939     -5.582185      7.147579
  H      -2.665623     -6.346643      7.414559
  H      -3.169054     -4.989937      8.438627
  H      -3.212879     -3.457111      6.507808
  H      -0.930008     -3.047032      6.169813
  H      -1.230351     -3.530813      7.846954
  H      -0.588183     -6.046539      8.473821
  H       1.212267     -7.714649      8.216264
  H       3.509881     -7.816202      5.240059
  H       2.749154     -8.861611      6.446261
  H       4.513984     -9.684563      7.758788
  H       6.474931     -9.312922      9.236418
  H       7.395551     -7.015286      9.537793
  H       6.327396     -5.096077      8.355675
  H       4.358774     -5.475165      6.890048
  H       2.608683     -5.676561      4.693279
  H       0.817590     -3.995399      4.965238
  N      -4.401536     -2.095426      4.556262
  H      -3.760551     -1.304400      4.464297
  H      -4.885471     -1.983361      5.450873
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.028926716060
  N      -3.217680     -3.263351      2.039497
  C      -2.911388     -4.246912      1.001161
  C      -2.645324     -5.607616      1.630713
  N      -3.633830     -5.897539      2.697092
  C      -4.944144     -6.330424      2.156375
  C      -6.047641     -6.036915      3.164913
  N      -5.845942     -4.703574      3.724471
  Mo     -4.010743     -3.945923      3.741585
  N      -2.772239     -4.796216      5.043895
  C      -2.151638     -6.066026      4.647635
  C      -3.097998     -6.824883      3.724569
  H      -1.924225     -6.701596      5.517868
  H      -1.182906     -5.896627      4.143076
  H      -3.952947     -7.190655      4.310100
  H      -2.602181     -7.692014      3.249015
  H      -7.017436     -6.122945      2.641183
  H      -6.059776     -6.811984      3.957615
  H      -5.125621     -5.740856      1.246633
  H      -4.919598     -7.400515      1.877483
  H      -2.006571     -3.972204      0.432034
  H      -3.732779     -4.320055      0.259040
  H      -1.656576     -5.586478      2.106258
  H      -2.647574     -6.411244      0.871205
  C      -3.164722     -1.515007      0.230926
  C      -2.961460     -1.855615      1.710347
  C      -1.568741     -1.377555      2.229276
  C      -0.406308     -2.219593      1.788825
  C      -0.080807     -3.383137      2.503944
  C       0.972188     -4.203205      2.108510
  C       1.753142     -3.884185      0.988646
  C       2.905219     -4.774852      0.574218
  C       3.799938     -5.210548      1.714595
  C       4.366398     -4.259435      2.578379
  C       5.208115     -4.649322      3.620007
  C       5.501506     -6.002360      3.819336
  C       4.938658     -6.957165      2.971693
  C       4.091595     -6.562382      1.931063
  C       1.438177     -2.719628      0.277765
  C       0.372918     -1.903114      0.668416
  C      -7.767981     -4.945717      5.305164
  C      -7.029885     -4.060360      4.297955
  C      -7.971824     -3.529395      3.182928
  C      -9.064361     -2.642690      3.713135
  C     -10.392681     -3.083282      3.806566
  C     -11.386785     -2.269962      4.348020
  C     -11.086787     -0.982757      4.814915
  C     -12.167718     -0.108692      5.414199
  C     -12.841322     -0.729333      6.620045
  C     -14.225403     -0.938010      6.648271
  C     -14.842520     -1.512946      7.763236
  C     -14.078702     -1.888369      8.869323
  C     -12.694821     -1.686484      8.851687
  C     -12.083672     -1.114926      7.736205
  C      -9.761713     -0.539276      4.721010
  C      -8.766390     -1.353638      4.178240
  C      -3.215253     -5.391872      7.424443
  C      -2.615419     -4.377148      6.441876
  C      -1.178051     -3.919541      6.833616
  C      -0.062086     -4.926129      6.727859
  C       0.083069     -5.984540      7.640765
  C       1.101822     -6.925773      7.496239
  C       2.017613     -6.845634      6.437332
  C       3.136057     -7.849781      6.299985
  C       4.324998     -7.584439      7.204853
  C       4.976711     -8.643289      7.849690
  C       6.099452     -8.415786      8.649841
  C       6.587865     -7.118894      8.818633
  C       5.941908     -6.053388      8.184862
  C       4.820022     -6.284505      7.388340
  C       1.894977     -5.775888      5.542905
  C       0.880033     -4.830709      5.695194
  H      -4.157979     -1.838816     -0.111889
  H      -2.408465     -1.980128     -0.417109
  H      -3.097621     -0.426020      0.093907
  H      -3.701148     -1.265876      2.274904
  H      -1.424346     -0.330059      1.918947
  H      -1.616043     -1.392325      3.329328
  H      -0.678011     -3.641331      3.380683
  H       1.213292     -5.094865      2.692263
  H       3.511865     -4.244435     -0.178830
  H       2.514293     -5.673150      0.067093
  H       4.134971     -3.201787      2.432164
  H       5.634184     -3.895648      4.285053
  H       6.149263     -6.309006      4.641734
  H       5.157330     -8.016456      3.120898
  H       3.649875     -7.316516      1.274828
  H       2.042229     -2.442972     -0.590340
  H       0.155127     -0.994290      0.101625
  H      -7.074707     -5.301647      6.081424
  H      -8.574078     -4.379413      5.792423
  H      -8.224870     -5.822460      4.821199
  H      -6.664104     -3.171512      4.832699
  H      -7.337435     -2.968976      2.478597
  H      -8.411734     -4.377441      2.634011
  H     -10.647480     -4.084885      3.450556
  H     -12.412229     -2.641135      4.420087
  H     -11.722850      0.858621      5.698640
  H     -12.935135      0.111228      4.654458
  H     -14.826409     -0.645842      5.783433
  H     -15.923022     -1.669254      7.765383
  H     -14.557210     -2.338293      9.740939
  H     -12.089262     -1.978507      9.711930
  H     -11.000410     -0.972316      7.721617
  H      -9.508031      0.462141      5.078429
  H      -7.737047     -0.989478      4.116298
  H      -4.264459     -5.584153      7.156306
  H      -2.683012     -6.353400      7.426838
  H      -3.185865     -4.996776      8.451169
  H      -3.218345     -3.459777      6.525037
  H      -0.934136     -3.054303      6.197970
  H      -1.241061     -3.547710      7.870657
  H      -0.607854     -6.070373      8.481959
  H       1.194152     -7.736762      8.223566
  H       3.486050     -7.845892      5.253888
  H       2.758000     -8.863852      6.502248
  H       4.597554     -9.660691      7.723291
  H       6.590503     -9.254816      9.146762
  H       7.462634     -6.937906      9.445672
  H       6.312642     -5.034698      8.315366
  H       4.314255     -5.447877      6.902357
  H       2.608887     -5.676608      4.720873
  H       0.815391     -3.997909      4.992841
  N      -4.401896     -2.093273      4.571222
  H      -3.764425     -1.300154      4.472917
  H      -4.879636     -1.980596      5.469148
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.028954942848
  N      -3.213651     -3.257556      2.046986
  C      -2.905215     -4.240776      1.008655
  C      -2.641945     -5.602014      1.638278
  N      -3.633044     -5.891172      2.702386
  C      -4.942409     -6.322696      2.158359
  C      -6.047717     -6.029061      3.164915
  N      -5.846435     -4.696011      3.725757
  Mo     -4.010363     -3.940595      3.747308
  N      -2.776100     -4.792656      5.052543
  C      -2.155742     -6.062868      4.656975
  C      -3.100009     -6.820066      3.729978
  H      -1.932414     -6.699631      5.527292
  H      -1.184908     -5.894252      4.156134
  H      -3.956091     -7.186849      4.313241
  H      -2.603554     -7.686781      3.254348
  H      -7.017054     -6.114573      2.640427
  H      -6.060555     -6.804562      3.957278
  H      -5.121494     -5.731980      1.248855
  H      -4.917772     -7.392441      1.878336
  H      -1.998934     -3.966254      0.441981
  H      -3.724916     -4.312993      0.264550
  H      -1.654125     -5.582221      2.115969
  H      -2.643145     -6.405312      0.878409
  C      -3.158010     -1.508221      0.240120
  C      -2.955032     -1.849951      1.719328
  C      -1.561724     -1.374445      2.238552
  C      -0.400333     -2.218295      1.798794
  C      -0.074806     -3.380739      2.515669
  C       0.975565     -4.203757      2.119075
  C       1.753672     -3.888866      0.996106
  C       2.900980     -4.784253      0.577489
  C       3.791485     -5.230103      1.717731
  C       4.370012     -4.287044      2.582136
  C       5.206603     -4.688823      3.623071
  C       5.481613     -6.045818      3.822363
  C       4.905936     -6.992835      2.974551
  C       4.065717     -6.585825      1.933156
  C       1.439250     -2.724950      0.284024
  C       0.376864     -1.905307      0.676072
  C      -7.776357     -4.935716      5.297517
  C      -7.031795     -4.051268      4.293883
  C      -7.968611     -3.518611      3.175482
  C      -9.062049     -2.631780      3.703757
  C     -10.391023     -3.071497      3.791780
  C     -11.385693     -2.259741      4.334518
  C     -11.085568     -0.975035      4.808223
  C     -12.166851     -0.104171      5.412035
  C     -12.840046     -0.734778      6.612910
  C     -14.221710     -0.958256      6.634425
  C     -14.837146     -1.544941      7.744279
  C     -14.074007     -1.917162      8.851778
  C     -12.692315     -1.699926      8.841119
  C     -12.082867     -1.116840      7.730806
  C      -9.760255     -0.531782      4.718040
  C      -8.764360     -1.344541      4.173895
  C      -3.228562     -5.388921      7.431610
  C      -2.622912     -4.375131      6.451468
  C      -1.185347     -3.922619      6.848503
  C      -0.071554     -4.931654      6.744049
  C       0.067575     -5.992226      7.654802
  C       1.085002     -6.935575      7.512134
  C       2.005646     -6.854472      6.457927
  C       3.124006     -7.858810      6.323953
  C       4.330470     -7.571466      7.199254
  C       5.019519     -8.622966      7.817751
  C       6.159483     -8.381108      8.588503
  C       6.628433     -7.076492      8.754492
  C       5.945558     -6.018958      8.147249
  C       4.806352     -6.264685      7.379771
  C       1.888031     -5.782791      5.564584
  C       0.874344     -4.836212      5.714602
  H      -4.152207     -1.830028     -0.101854
  H      -2.403378     -1.975181     -0.408435
  H      -3.088228     -0.419470      0.102572
  H      -3.693854     -1.259407      2.284133
  H      -1.415085     -0.327216      1.928123
  H      -1.610080     -1.388712      3.338600
  H      -0.669888     -3.637097      3.394170
  H       1.215924     -5.095074      2.703537
  H       3.509579     -4.253591     -0.173583
  H       2.504786     -5.678668      0.067786
  H       4.151740     -3.226473      2.436764
  H       5.643155     -3.941301      4.288272
  H       6.124521     -6.361327      4.645130
  H       5.109367     -8.055175      3.124185
  H       3.615304     -7.333500      1.275584
  H       2.041473     -2.450692     -0.586097
  H       0.159448     -0.996903      0.108499
  H      -7.088213     -5.292637      6.077846
  H      -8.584450     -4.368076      5.779776
  H      -8.231725     -5.811964      4.811246
  H      -6.666347     -3.163657      4.831053
  H      -7.331595     -2.958309      2.473446
  H      -8.407826     -4.365742      2.624531
  H     -10.645924     -4.071142      3.430446
  H     -12.411566     -2.630481      4.402204
  H     -11.721857      0.860774      5.703891
  H     -12.933672      0.121066      4.653295
  H     -14.822346     -0.667952      5.768709
  H     -15.915911     -1.712779      7.741334
  H     -14.551408     -2.376069      9.719295
  H     -12.087241     -1.988900      9.702711
  H     -11.001189     -0.962364      7.721524
  H      -9.506707      0.468124      5.079720
  H      -7.734848     -0.980345      4.115230
  H      -4.277779     -5.577820      7.161300
  H      -2.699055     -6.351923      7.434129
  H      -3.200160     -4.995186      8.458881
  H      -3.223194     -3.455991      6.533699
  H      -0.936601     -3.055968      6.216757
  H      -1.250455     -3.553761      7.886548
  H      -0.627419     -6.079220      8.492463
  H       1.171556     -7.749299      8.237076
  H       3.454210     -7.880939      5.271377
  H       2.753774     -8.868513      6.559158
  H       4.655747     -9.646252      7.693823
  H       6.679328     -9.214718      9.064787
  H       7.516683     -6.883842      9.358651
  H       6.300475     -4.994395      8.275793
  H       4.274028     -5.433122      6.914332
  H       2.604760     -5.683663      4.745086
  H       0.813290     -4.002391      5.013210
  N      -4.400804     -2.088428      4.578087
  H      -3.765238     -1.294123      4.475746
  H      -4.876092     -1.974680      5.477327
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.028994642154
  N      -3.208068     -3.253088      2.067151
  C      -2.896097     -4.235694      1.028934
  C      -2.635703     -5.597558      1.658486
  N      -3.630934     -5.886319      2.719033
  C      -4.938672     -6.316408      2.169684
  C      -6.047235     -6.022999      3.172742
  N      -5.847199     -4.690419      3.735721
  Mo     -4.010404     -3.937132      3.764513
  N      -2.781541     -4.791528      5.073648
  C      -2.161310     -6.062156      4.679281
  C      -3.102156     -6.817320      3.746959
  H      -1.943341     -6.700644      5.549681
  H      -1.187689     -5.894690      4.183506
  H      -3.960192     -7.185431      4.326566
  H      -2.604410     -7.683254      3.271382
  H      -7.015407     -6.107626      2.646197
  H      -6.061912     -6.799282      3.964401
  H      -5.113793     -5.724528      1.260138
  H      -4.913611     -7.385813      1.888525
  H      -1.987898     -3.960854      0.465675
  H      -3.713346     -4.307352      0.282121
  H      -1.649103     -5.579259      2.139182
  H      -2.635019     -6.400291      0.898011
  C      -3.148358     -1.502288      0.262553
  C      -2.947306     -1.845411      1.741824
  C      -1.554724     -1.371951      2.263300
  C      -0.393126     -2.214791      1.822393
  C      -0.066309     -3.377538      2.537974
  C       0.983654     -4.200471      2.139523
  C       1.759512     -3.885287      1.015366
  C       2.903616     -4.782295      0.589721
  C       3.776935     -5.261107      1.730052
  C       4.372910     -4.342743      2.608883
  C       5.194230     -4.777333      3.648574
  C       5.435156     -6.142840      3.833361
  C       4.840767     -7.065785      2.971831
  C       4.017108     -6.625645      1.930664
  C       1.444032     -2.720818      0.304593
  C       0.382630     -1.901005      0.698802
  C      -7.789157     -4.925693      5.293768
  C      -7.035199     -4.043303      4.295010
  C      -7.963489     -3.508852      3.170358
  C      -9.057907     -2.619971      3.693385
  C     -10.388297     -3.057033      3.774072
  C     -11.383715     -2.244593      4.314393
  C     -11.082933     -0.961699      4.792773
  C     -12.165057     -0.090258      5.395361
  C     -12.847803     -0.730904      6.585179
  C     -14.223167     -0.989890      6.580116
  C     -14.844759     -1.590708      7.679150
  C     -14.094128     -1.941117      8.802032
  C     -12.718532     -1.687534      8.818271
  C     -12.102983     -1.090705      7.718878
  C      -9.756599     -0.520627      4.708657
  C      -8.759919     -1.334195      4.166996
  C      -3.242280     -5.388717      7.451270
  C      -2.632615     -4.374976      6.473596
  C      -1.195697     -3.924974      6.875962
  C      -0.083122     -4.935691      6.774158
  C       0.053540     -5.994511      7.686734
  C       1.069701     -6.940160      7.546299
  C       1.990697     -6.862818      6.492559
  C       3.107320     -7.868178      6.360567
  C       4.347601     -7.548015      7.176894
  C       5.120703     -8.588635      7.710113
  C       6.296139     -8.323513      8.416598
  C       6.717620     -7.005322      8.604448
  C       5.951246     -5.959613      8.083569
  C       4.776616     -6.229104      7.379088
  C       1.874518     -5.792951      5.596181
  C       0.863204     -4.843874      5.744589
  H      -4.142587     -1.823398     -0.080021
  H      -2.393782     -1.969951     -0.385545
  H      -3.077144     -0.413678      0.124656
  H      -3.686377     -1.254684      2.306125
  H      -1.407332     -0.324020      1.955256
  H      -1.604272     -1.388313      3.363321
  H      -0.659262     -3.635071      3.417448
  H       1.224316     -5.092180      2.723087
  H       3.522626     -4.240295     -0.144260
  H       2.504226     -5.662532      0.058227
  H       4.179923     -3.275628      2.475935
  H       5.645978     -4.048732      4.324561
  H       6.065380     -6.483162      4.655975
  H       5.015744     -8.134561      3.111272
  H       3.552676     -7.354030      1.261249
  H       2.045386     -2.444956     -0.565656
  H       0.164720     -0.991879      0.132600
  H      -7.108412     -5.283250      6.080252
  H      -8.600221     -4.355956      5.768399
  H      -8.242060     -5.801637      4.804611
  H      -6.671123     -3.156786      4.834998
  H      -7.321534     -2.950084      2.471663
  H      -8.401553     -4.355073      2.617041
  H     -10.643660     -4.055199      3.409024
  H     -12.410564     -2.613585      4.376339
  H     -11.717638      0.869594      5.699489
  H     -12.925039      0.144960      4.632824
  H     -14.814292     -0.715724      5.702669
  H     -15.918598     -1.786260      7.655628
  H     -14.576468     -2.410742      9.661037
  H     -12.123370     -1.958550      9.692500
  H     -11.025773     -0.907536      7.730499
  H      -9.502628      0.478073      5.073354
  H      -7.729648     -0.971353      4.113390
  H      -4.291089     -5.576345      7.178622
  H      -2.713415     -6.352111      7.453590
  H      -3.215686     -4.996669      8.479225
  H      -3.231740     -3.455037      6.554368
  H      -0.943125     -3.057529      6.246902
  H      -1.263081     -3.557795      7.914513
  H      -0.642333     -6.079241      8.523878
  H       1.153478     -7.753457      8.272018
  H       3.399643     -7.934537      5.298309
  H       2.751051     -8.868419      6.651053
  H       4.794119     -9.622311      7.569676
  H       6.880991     -9.149399      8.826286
  H       7.633431     -6.793930      9.159160
  H       6.267689     -4.924934      8.230398
  H       4.182104     -5.405123      6.980791
  H       2.590731     -5.697736      4.775746
  H       0.803604     -4.011522      5.041412
  N      -4.401919     -2.086306      4.597410
  H      -3.766692     -1.291507      4.495844
  H      -4.880237     -1.972007      5.495045
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.029029658760
  N      -3.202743     -3.250785      2.088900
  C      -2.887338     -4.233072      1.051156
  C      -2.629102     -5.595174      1.681146
  N      -3.628008     -5.883563      2.738513
  C      -4.934120     -6.312927      2.184496
  C      -6.045737     -6.019758      3.184252
  N      -5.847281     -4.687350      3.748659
  Mo     -4.010116     -3.935279      3.783733
  N      -2.785636     -4.790824      5.096526
  C      -2.165222     -6.061845      4.703743
  C      -3.102917     -6.815832      3.767208
  H      -1.951651     -6.701342      5.574490
  H      -1.189336     -5.895340      4.212166
  H      -3.962702     -7.184847      4.343689
  H      -2.603860     -7.681264      3.292184
  H      -7.012703     -6.104044      2.655626
  H      -6.062082     -6.796459      3.975536
  H      -5.105844     -5.720323      1.274759
  H      -4.908355     -7.382115      1.902648
  H      -1.977468     -3.957878      0.490909
  H      -3.702316     -4.304700      0.301895
  H      -1.643677     -5.577650      2.164615
  H      -2.626410     -6.397696      0.920448
  C      -3.140131     -1.499420      0.285506
  C      -2.940934     -1.843010      1.765009
  C      -1.549426     -1.370228      2.288673
  C      -0.386801     -2.210947      1.846592
  C      -0.057861     -3.373937      2.560559
  C       0.992915     -4.195346      2.160528
  C       1.767008     -3.878405      1.035910
  C       2.909367     -4.775326      0.603803
  C       3.764004     -5.288204      1.743445
  C       4.377064     -4.395764      2.637026
  C       5.181499     -4.863544      3.675340
  C       5.387459     -6.236742      3.844751
  C       4.774999     -7.134226      2.968985
  C       3.969087     -6.660690      1.928531
  C       1.449529     -2.713470      0.326685
  C       0.387842     -1.895018      0.722714
  C      -7.800307     -4.918044      5.293868
  C      -7.037946     -4.037995      4.299192
  C      -7.958273     -3.503084      3.168215
  C      -9.053577     -2.611537      3.685003
  C     -10.385246     -3.045967      3.759480
  C     -11.381456     -2.231847      4.295790
  C     -11.080197     -0.949690      4.775979
  C     -12.163314     -0.076072      5.374769
  C     -12.857849     -0.724222      6.553304
  C     -14.224987     -1.020683      6.518639
  C     -14.854578     -1.633309      7.606753
  C     -14.120298     -1.957538      8.748006
  C     -12.752847     -1.665650      8.794171
  C     -12.129323     -1.057418      7.705760
  C      -9.752855     -0.510912      4.697195
  C      -8.755343     -1.326311      4.159707
  C      -3.252598     -5.387914      7.473307
  C      -2.640311     -4.374379      6.497106
  C      -1.204099     -3.925637      6.903534
  C      -0.092452     -4.937688      6.804448
  C       0.043148     -5.993687      7.719958
  C       1.058118     -6.941471      7.581648
  C       1.978049     -6.869000      6.527008
  C       3.092581     -7.875561      6.396171
  C       4.364491     -7.526961      7.151600
  C       5.214956     -8.553990      7.585833
  C       6.423351     -8.267701      8.224434
  C       6.801613     -6.940974      8.444248
  C       5.958570     -5.909874      8.023522
  C       4.750974     -6.200892      7.385463
  C       1.862082     -5.801948      5.626687
  C       0.853098     -4.850454      5.773586
  H      -4.134165     -1.820451     -0.057736
  H      -2.385223     -1.967586     -0.361832
  H      -3.068156     -0.410941      0.146988
  H      -3.680741     -1.252353      2.328439
  H      -1.402367     -0.321460      1.983054
  H      -1.600021     -1.388822      3.388652
  H      -0.649035     -3.633595      3.440517
  H       1.234783     -5.087393      2.742920
  H       3.539958     -4.221047     -0.110661
  H       2.508629     -5.640039      0.048282
  H       4.210436     -3.322683      2.516795
  H       5.647721     -4.154940      4.362668
  H       6.003804     -6.602214      4.667023
  H       4.921315     -8.208693      3.097271
  H       3.490884     -7.368869      1.247196
  H       2.050112     -2.435139     -0.543340
  H       0.168707     -0.985243      0.158043
  H      -7.126349     -5.275179      6.086351
  H      -8.614422     -4.346436      5.760888
  H      -8.250360     -5.794329      4.802653
  H      -6.675645     -3.151881      4.841084
  H      -7.311579     -2.946583      2.472129
  H      -8.395211     -4.349072      2.613604
  H     -10.640932     -4.043493      3.392927
  H     -12.409186     -2.599096      4.353051
  H     -11.713284      0.878694      5.690266
  H     -12.915177      0.168478      4.607162
  H     -14.803612     -0.766133      5.627067
  H     -15.921928     -1.858113      7.560286
  H     -14.609016     -2.435989      9.598493
  H     -12.170690     -1.915316      9.683380
  H     -11.058167     -0.843941      7.740766
  H      -9.498561      0.487321      5.062941
  H      -7.724299     -0.965013      4.110513
  H      -4.300845     -5.575585      7.198634
  H      -2.723413     -6.351167      7.476302
  H      -3.228059     -4.996454      8.501529
  H      -3.238900     -3.454016      6.576288
  H      -0.948702     -3.057944      6.276005
  H      -1.273434     -3.559155      7.942236
  H      -0.652595     -6.075296      8.557519
  H       1.140405     -7.753354      8.309096
  H       3.347339     -7.984899      5.327475
  H       2.751108     -8.864457      6.738692
  H       4.922431     -9.594285      7.420984
  H       7.068060     -9.083691      8.556836
  H       7.743156     -6.712699      8.946727
  H       6.240079     -4.869178      8.196697
  H       4.099224     -5.386704      7.064604
  H       2.577013     -5.711324      4.804605
  H       0.794151     -4.020208      5.067935
  N      -4.403610     -2.085365      4.617500
  H      -3.768110     -1.290489      4.517611
  H      -4.885297     -1.970606      5.513313
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.029063501186
  N      -3.197490     -3.249848      2.110974
  C      -2.878996     -4.232100      1.073908
  C      -2.622592     -5.594216      1.704669
  N      -3.624863     -5.882053      2.759190
  C      -4.929420     -6.311047      2.200967
  C      -6.043940     -6.017853      3.197492
  N      -5.847135     -4.685377      3.762692
  Mo     -4.009733     -3.934222      3.803535
  N      -2.789317     -4.790329      5.120018
  C      -2.168530     -6.061723      4.729154
  C      -3.103119     -6.815064      3.788929
  H      -1.958983     -6.701884      5.600404
  H      -1.190550     -5.896160      4.241466
  H      -3.964526     -7.184814      4.362559
  H      -2.602671     -7.680116      3.314770
  H      -7.009735     -6.102141      2.666892
  H      -6.061813     -6.794656      3.988706
  H      -5.097984     -5.718124      1.290836
  H      -4.902943     -7.380142      1.918882
  H      -1.967631     -3.956707      0.516310
  H      -3.691917     -4.303972      0.322477
  H      -1.638223     -5.577168      2.190604
  H      -2.618016     -6.396755      0.943989
  C      -3.131616     -1.498269      0.308397
  C      -2.934505     -1.842085      1.788232
  C      -1.544119     -1.369928      2.314193
  C      -0.380286     -2.208318      1.870989
  C      -0.049122     -3.371581      2.583253
  C       1.002763     -4.191203      2.181788
  C       1.775295     -3.872132      1.056957
  C       2.916544     -4.768186      0.618604
  C       3.754155     -5.312815      1.756067
  C       4.386205     -4.445302      2.660804
  C       5.176171     -4.943997      3.695697
  C       5.347770     -6.323526      3.851137
  C       4.715007     -7.196509      2.965015
  C       3.924365     -6.691902      1.927382
  C       1.455616     -2.706753      0.349308
  C       0.393377     -1.889982      0.746984
  C      -7.810280     -4.911329      5.296060
  C      -7.040275     -4.033803      4.304846
  C      -7.953194     -3.498985      3.167803
  C      -9.049474     -2.604937      3.678335
  C     -10.382278     -3.037010      3.746947
  C     -11.379455     -2.221063      4.278665
  C     -11.078050     -0.939217      4.759717
  C     -12.162462     -0.062823      5.353228
  C     -12.869722     -0.716840      6.520557
  C     -14.226800     -1.051196      6.455374
  C     -14.865227     -1.673917      7.532736
  C     -14.150057     -1.969767      8.693532
  C     -12.792717     -1.639116      8.770555
  C     -12.160333     -1.021208      7.692915
  C      -9.749776     -0.502569      4.686199
  C      -8.751262     -1.319956      4.153484
  C      -3.260875     -5.386203      7.496472
  C      -2.646899     -4.373162      6.520889
  C      -1.211387     -3.924759      6.930249
  C      -0.100373     -4.937848      6.834002
  C       0.034264     -5.991117      7.752350
  C       1.048158     -6.940859      7.616081
  C       1.967018     -6.873051      6.560549
  C       3.079257     -7.880974      6.430431
  C       4.379217     -7.507950      7.125590
  C       5.296480     -8.517869      7.452737
  C       6.533085     -8.211956      8.023789
  C       6.874056     -6.881985      8.283882
  C       5.965024     -5.869203      7.971429
  C       4.729076     -6.180071      7.399346
  C       1.851483     -5.808512      5.656692
  C       0.844615     -4.854825      5.802100
  H      -4.125399     -1.819248     -0.035653
  H      -2.376253     -1.967018     -0.337977
  H      -3.058885     -0.409931      0.169177
  H      -3.675056     -1.251316      2.350591
  H      -1.397591     -0.320291      2.011047
  H      -1.595750     -1.390860      3.414124
  H      -0.638677     -3.633446      3.463567
  H       1.245882     -5.083627      2.762940
  H       3.557406     -4.202480     -0.077305
  H       2.515135     -5.617984      0.040909
  H       4.245787     -3.367224      2.552040
  H       5.658569     -4.254673      4.391426
  H       5.952984     -6.712250      4.670966
  H       4.833107     -8.275583      3.083356
  H       3.430780     -7.380606      1.237063
  H       2.055543     -2.425752     -0.520346
  H       0.172899     -0.979607      0.183817
  H      -7.142599     -5.267533      6.094242
  H      -8.627296     -4.337944      5.755710
  H      -8.257468     -5.788260      4.803343
  H      -6.679702     -3.147784      4.848082
  H      -7.302138     -2.944730      2.474040
  H      -8.388860     -4.345035      2.612241
  H     -10.638053     -4.034202      3.379551
  H     -12.407980     -2.586717      4.331425
  H     -11.710207      0.887141      5.679309
  H     -12.905591      0.190168      4.579894
  H     -14.790821     -0.818080      5.548712
  H     -15.924606     -1.928342      7.462546
  H     -14.645809     -2.455688      9.535673
  H     -12.225804     -1.865720      9.675646
  H     -11.096810     -0.776906      7.752175
  H      -9.495375      0.495498      5.052327
  H      -7.719535     -0.960029      4.108502
  H      -4.308702     -5.574221      7.220514
  H      -2.731215     -6.349236      7.500114
  H      -3.237764     -4.994944      8.524795
  H      -3.245313     -3.452592      6.598307
  H      -0.953891     -3.057241      6.303374
  H      -1.282226     -3.558177      7.968841
  H      -0.661329     -6.069753      8.590321
  H       1.129172     -7.751307      8.345251
  H       3.298167     -8.031164      5.358481
  H       2.753153     -8.857265      6.820966
  H       5.033551     -9.560715      7.256651
  H       7.229528     -9.015168      8.272377
  H       7.837866     -6.638132      8.734101
  H       6.216464     -4.826783      8.177438
  H       4.028196     -5.378389      7.161771
  H       2.565532     -5.721951      4.833362
  H       0.786473     -4.026468      5.094219
  N      -4.405265     -2.084947      4.637522
  H      -3.769398     -1.290052      4.539613
  H      -4.890761     -1.969586      5.531223
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.029088538952
  N      -3.190821     -3.248609      2.135005
  C      -2.869533     -4.230612      1.098376
  C      -2.615549     -5.593018      1.729552
  N      -3.621395     -5.880293      2.780954
  C      -4.924419     -6.308301      2.218178
  C      -6.041894     -6.015025      3.211360
  N      -5.846447     -4.682681      3.777655
  Mo     -4.008603     -3.933051      3.824880
  N      -2.793000     -4.790545      5.145100
  C      -2.171955     -6.062253      4.755853
  C      -3.103441     -6.814441      3.811559
  H      -1.966713     -6.703398      5.627426
  H      -1.191794     -5.897597      4.272275
  H      -3.966673     -7.184857      4.382046
  H      -2.601668     -7.679095      3.338161
  H      -7.006404     -6.098941      2.678522
  H      -6.061719     -6.792096      4.002319
  H      -5.089486     -5.714662      1.307869
  H      -4.897575     -7.377218      1.935482
  H      -1.956484     -3.955216      0.543647
  H      -3.680311     -4.302168      0.344643
  H      -1.632360     -5.576842      2.218130
  H      -2.609221     -6.395363      0.968675
  C      -3.121020     -1.496169      0.333908
  C      -2.925912     -1.840923      1.813891
  C      -1.536175     -1.370384      2.342033
  C      -0.371895     -2.207498      1.897654
  C      -0.038906     -3.370810      2.608734
  C       1.013110     -4.189792      2.205579
  C       1.783419     -3.870036      1.079653
  C       2.922743     -4.766133      0.634907
  C       3.745840     -5.339202      1.768839
  C       4.399356     -4.494647      2.679934
  C       5.176918     -5.020982      3.710420
  C       5.313841     -6.405449      3.855578
  C       4.658342     -7.255794      2.963938
  C       3.880868     -6.723434      1.930146
  C       1.461993     -2.704361      0.373116
  C       0.400255     -1.888100      0.772769
  C      -7.819716     -4.903931      5.298867
  C      -7.041870     -4.028730      4.311552
  C      -7.947055     -3.493503      3.168500
  C      -9.044823     -2.597587      3.672671
  C     -10.378723     -3.027540      3.733626
  C     -11.377557     -2.210308      4.260226
  C     -11.076750     -0.929133      4.743504
  C     -12.163258     -0.050397      5.330796
  C     -12.884283     -0.710139      6.486112
  C     -14.229733     -1.081386      6.389566
  C     -14.878040     -1.713917      7.455386
  C     -14.184698     -1.982098      8.635873
  C     -12.839204     -1.613676      8.744603
  C     -12.196865     -0.986337      7.678472
  C      -9.747507     -0.494443      4.677262
  C      -8.747314     -1.313240      4.149766
  C      -3.269121     -5.385774      7.521058
  C      -2.653546     -4.372974      6.546294
  C      -1.218856     -3.924659      6.958702
  C      -0.108299     -4.938590      6.865451
  C       0.025286     -5.989271      7.786454
  C       1.038383     -6.940680      7.652388
  C       1.956523     -6.877143      6.596320
  C       3.066652     -7.886243      6.466882
  C       4.393340     -7.488354      7.096108
  C       5.366536     -8.476214      7.313007
  C       6.628141     -8.149329      7.812099
  C       6.939622     -6.819843      8.111153
  C       5.975669     -5.830494      7.910122
  C       4.714288     -6.162489      7.408510
  C       1.841669     -5.814807      5.689268
  C       0.836559     -4.859327      5.832918
  H      -4.114845     -1.816274     -0.010857
  H      -2.365651     -1.965753     -0.311843
  H      -3.046848     -0.407959      0.194479
  H      -3.666735     -1.249771      2.375517
  H      -1.389424     -0.320032      2.041261
  H      -1.588751     -1.393611      3.441908
  H      -0.626472     -3.633827      3.489967
  H       1.257154     -5.082456      2.785845
  H       3.572361     -4.191202     -0.044925
  H       2.519823     -5.602092      0.038336
  H       4.285640     -3.412577      2.579606
  H       5.677392     -4.349548      4.410863
  H       5.910042     -6.814849      4.671913
  H       4.748178     -8.338344      3.075139
  H       3.370123     -7.394111      1.234531
  H       2.060724     -2.421908     -0.496924
  H       0.178711     -0.977377      0.210597
  H      -7.158411     -5.259497      6.102610
  H      -8.639550     -4.328860      5.751265
  H      -8.264054     -5.781316      4.804343
  H      -6.682910     -3.143007      4.856370
  H      -7.291434     -2.940900      2.477760
  H      -8.380944     -4.339380      2.611255
  H     -10.634032     -4.024142      3.364319
  H     -12.406867     -2.574516      4.306970
  H     -11.709668      0.894917      5.667802
  H     -12.896925      0.210594      4.551133
  H     -14.777056     -0.869295      5.467637
  H     -15.928160     -1.997190      7.360763
  H     -14.688318     -2.475278      9.469079
  H     -12.289710     -1.817808      9.665641
  H     -11.142385     -0.711877      7.762782
  H      -9.493532      0.503178      5.044901
  H      -7.714913     -0.954553      4.110488
  H      -4.316482     -5.574185      7.243677
  H      -2.738939     -6.348555      7.525258
  H      -3.247559     -4.994809      8.549512
  H      -3.251922     -3.452299      6.622137
  H      -0.959411     -3.057355      6.332364
  H      -1.291387     -3.557876      7.997124
  H      -0.670296     -6.065157      8.624685
  H       1.118122     -7.749761      8.383197
  H       3.247723     -8.080013      5.394658
  H       2.758706     -8.847111      6.907470
  H       5.127450     -9.518591      7.086006
  H       7.368034     -8.935675      7.973903
  H       7.923459     -6.559365      8.505220
  H       6.203335     -4.789365      8.147873
  H       3.972547     -5.377208      7.256075
  H       2.555393     -5.731588      4.865250
  H       0.779334     -4.032691      5.123011
  N      -4.405514     -2.084393      4.659398
  H      -3.769079     -1.289653      4.563357
  H      -4.894427     -1.968355      5.551179
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.029142890432
  N      -3.187480     -3.246851      2.151310
  C      -2.866051     -4.228674      1.114449
  C      -2.611305     -5.591130      1.745336
  N      -3.617599     -5.879020      2.796368
  C      -4.920045     -6.307866      2.232482
  C      -6.038505     -6.014322      3.224362
  N      -5.844146     -4.681409      3.789763
  Mo     -4.006621     -3.932144      3.840111
  N      -2.793233     -4.790520      5.162138
  C      -2.170561     -6.061184      4.773038
  C      -3.099767     -6.813555      3.826697
  H      -1.966460     -6.703427      5.644210
  H      -1.189485     -5.895786      4.291460
  H      -3.963230     -7.185799      4.395675
  H      -2.596163     -7.676872      3.352938
  H      -7.002600     -6.098908      2.690941
  H      -6.058589     -6.790814      4.015898
  H      -5.083965     -5.715266      1.321320
  H      -4.892804     -7.377094      1.950959
  H      -1.953269     -3.952818      0.559524
  H      -3.677030     -4.300791      0.361050
  H      -1.628063     -5.574918      2.233784
  H      -2.604659     -6.393221      0.984180
  C      -3.116259     -1.492961      0.351831
  C      -2.921370     -1.839223      1.831669
  C      -1.531602     -1.369833      2.360237
  C      -0.367870     -2.206844      1.914257
  C      -0.033888     -3.370251      2.624553
  C       1.016741     -4.190383      2.219343
  C       1.784609     -3.871224      1.091801
  C       2.922878     -4.766970      0.642763
  C       3.744186     -5.349123      1.773006
  C       4.413395     -4.512470      2.679744
  C       5.190254     -5.048252      3.706082
  C       5.310484     -6.434049      3.851248
  C       4.638202     -7.276797      2.964723
  C       3.861650     -6.734994      1.935157
  C       1.462646     -2.704965      0.386289
  C       0.402499     -1.887813      0.787858
  C      -7.820779     -4.899640      5.306982
  C      -7.040936     -4.026395      4.319520
  C      -7.943207     -3.494095      3.172710
  C      -9.044256     -2.599274      3.671744
  C     -10.377885     -3.030978      3.727374
  C     -11.380395     -2.214021      4.247317
  C     -11.083785     -0.931203      4.728914
  C     -12.174645     -0.050879      5.306071
  C     -12.903028     -0.706409      6.459084
  C     -14.242255     -1.096012      6.348036
  C     -14.896990     -1.726166      7.411325
  C     -14.216681     -1.973151      8.603981
  C     -12.877807     -1.585781      8.727395
  C     -12.228906     -0.960911      7.663730
  C      -9.754761     -0.495052      4.668638
  C      -8.750808     -1.313771      4.147969
  C      -3.265977     -5.382869      7.539174
  C      -2.652391     -4.370706      6.562681
  C      -1.217908     -3.920200      6.973034
  C      -0.107162     -4.934461      6.882362
  C       0.025221     -5.983928      7.804755
  C       1.036970     -6.937122      7.671271
  C       1.954511     -6.876506      6.614649
  C       3.059043     -7.890791      6.481312
  C       4.400872     -7.487402      7.073949
  C       5.397215     -8.465106      7.223315
  C       6.670573     -8.133011      7.686656
  C       6.971660     -6.808300      8.017634
  C       5.984903     -5.830262      7.885699
  C       4.711097     -6.167616      7.419056
  C       1.842213     -5.813948      5.707353
  C       0.838382     -4.857089      5.850248
  H      -4.109669     -1.813922      0.006639
  H      -2.360192     -1.961358     -0.293995
  H      -3.043091     -0.404604      0.213134
  H      -3.661916     -1.248043      2.393683
  H      -1.384960     -0.319209      2.060268
  H      -1.583392     -1.393978      3.460145
  H      -0.619549     -3.632378      3.507381
  H       1.260378     -5.083214      2.799492
  H       3.572709     -4.188354     -0.033565
  H       2.518378     -5.599151      0.042035
  H       4.312725     -3.429015      2.580158
  H       5.703966     -4.382993      4.402811
  H       5.908347     -6.850246      4.662966
  H       4.713913     -8.360288      3.076881
  H       3.338057     -7.399014      1.242582
  H       2.060095     -2.422422     -0.484650
  H       0.180356     -0.977188      0.225776
  H      -7.161032     -5.253676      6.112664
  H      -8.641464     -4.323658      5.756644
  H      -8.264135     -5.777938      4.813141
  H      -6.683453     -3.139388      4.863164
  H      -7.286341     -2.941627      2.483084
  H      -8.373719     -4.341693      2.615473
  H     -10.630012     -4.028741      3.358985
  H     -12.409427     -2.579547      4.289432
  H     -11.723866      0.895867      5.642643
  H     -12.903024      0.206635      4.520322
  H     -14.779750     -0.900527      5.416687
  H     -15.941993     -2.023923      7.305105
  H     -14.725270     -2.464357      9.435342
  H     -12.338784     -1.772951      9.658182
  H     -11.179665     -0.670706      7.760032
  H      -9.503737      0.503730      5.035169
  H      -7.718864     -0.953323      4.112828
  H      -4.314288     -5.570348      7.264772
  H      -2.736524     -6.346132      7.540636
  H      -3.240766     -4.993056      8.567950
  H      -3.251608     -3.450507      6.637419
  H      -0.959085     -3.054790      6.343791
  H      -1.289359     -3.550298      8.010413
  H      -0.670010     -6.057889      8.643445
  H       1.115465     -7.745742      8.402733
  H       3.218478     -8.104715      5.409727
  H       2.757154     -8.842609      6.945678
  H       5.167015     -9.503112      6.968545
  H       7.429000     -8.911055      7.793540
  H       7.965548     -6.543336      8.382390
  H       6.204154     -4.793492      8.148992
  H       3.952551     -5.389898      7.318738
  H       2.556598     -5.731754      4.883685
  H       0.782537     -4.030976      5.139581
  N      -4.403579     -2.084257      4.676683
  H      -3.764886     -1.290931      4.585003
  H      -4.894637     -1.969494      5.567319
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.029220733720
  N      -3.182888     -3.245242      2.183555
  C      -2.860699     -4.227423      1.147153
  C      -2.604094     -5.589317      1.778686
  N      -3.610659     -5.877765      2.829570
  C      -4.912288     -6.308675      2.264806
  C      -6.031862     -6.014264      3.254978
  N      -5.839391     -4.679841      3.817665
  Mo     -4.002377     -3.931031      3.871842
  N      -2.791685     -4.789466      5.196862
  C      -2.166514     -6.058759      4.808513
  C      -3.092576     -6.812011      3.860004
  H      -1.963929     -6.701987      5.679523
  H      -1.184268     -5.892348      4.329576
  H      -3.956238     -7.186511      4.427229
  H      -2.586314     -7.673677      3.386232
  H      -6.995412     -6.100720      2.720974
  H      -6.051964     -6.789061      4.048167
  H      -5.075178     -5.718233      1.352107
  H      -4.884128     -7.378537      1.985720
  H      -1.948524     -3.950743      0.591637
  H      -3.671996     -4.301285      0.394348
  H      -1.620773     -5.572049      2.266853
  H      -2.596745     -6.391738      1.017872
  C      -3.114395     -1.490973      0.384603
  C      -2.917052     -1.837758      1.864203
  C      -1.526800     -1.367890      2.390727
  C      -0.364134     -2.205259      1.942743
  C      -0.026334     -3.366206      2.654946
  C       1.022002     -4.188405      2.247019
  C       1.783434     -3.873358      1.114253
  C       2.919677     -4.769525      0.660125
  C       3.741382     -5.359367      1.785448
  C       4.435604     -4.529609      2.679330
  C       5.213689     -5.073381      3.700842
  C       5.310015     -6.459917      3.853473
  C       4.611307     -7.295956      2.980910
  C       3.833543     -6.746206      1.956482
  C       1.458356     -2.708760      0.407141
  C       0.400859     -1.889859      0.811348
  C      -7.823736     -4.890229      5.325672
  C      -7.038893     -4.021873      4.337917
  C      -7.934479     -3.496143      3.182792
  C      -9.041708     -2.602201      3.669707
  C     -10.375077     -3.036263      3.713449
  C     -11.384636     -2.219070      4.219125
  C     -11.095704     -0.933441      4.697854
  C     -12.194403     -0.050232      5.255954
  C     -12.937289     -0.698785      6.403511
  C     -14.264964     -1.119177      6.266565
  C     -14.932261     -1.745541      7.324200
  C     -14.276764     -1.957350      8.537421
  C     -12.950211     -1.538361      8.686946
  C     -12.288498     -0.917378      7.628776
  C      -9.766777     -0.495367      4.650527
  C      -8.755705     -1.314521      4.144238
  C      -3.258007     -5.374127      7.576374
  C      -2.646495     -4.364960      6.595688
  C      -1.211108     -3.913065      7.001035
  C      -0.101432     -4.929295      6.913860
  C       0.027866     -5.977758      7.837551
  C       1.035811     -6.935355      7.703642
  C       1.952190     -6.879909      6.646011
  C       3.045276     -7.904733      6.504330
  C       4.414124     -7.494667      7.026865
  C       5.440683     -8.452823      7.050124
  C       6.734646     -8.114491      7.444568
  C       7.028032     -6.803020      7.832733
  C       6.012291     -5.846701      7.828827
  C       4.716541     -6.190391      7.429967
  C       1.845579     -5.815693      5.739603
  C       0.845326     -4.855316      5.882379
  H      -4.107642     -1.813913      0.040758
  H      -2.358189     -1.957876     -0.262185
  H      -3.043478     -0.402481      0.245935
  H      -3.656954     -1.246862      2.427436
  H      -1.381352     -0.317449      2.089480
  H      -1.576086     -1.391133      3.490767
  H      -0.607157     -3.624805      3.542110
  H       1.267473     -5.079367      2.829228
  H       3.568579     -4.188464     -0.014793
  H       2.511948     -5.598624      0.057274
  H       4.354200     -3.445007      2.574366
  H       5.747939     -4.413704      4.387324
  H       5.912059     -6.881680      4.659239
  H       4.667190     -8.379858      3.100139
  H       3.289533     -7.404045      1.273682
  H       2.051654     -2.428713     -0.467487
  H       0.175936     -0.981297      0.247052
  H      -7.167823     -5.240430      6.136129
  H      -8.646542     -4.312080      5.768611
  H      -8.264669     -5.770816      4.833653
  H      -6.684309     -3.131961      4.878635
  H      -7.274313     -2.945178      2.495147
  H      -8.358783     -4.347370      2.626326
  H     -10.621364     -4.036148      3.346817
  H     -12.413316     -2.586540      4.251478
  H     -11.748458      0.898647      5.592646
  H     -12.912443      0.201716      4.458975
  H     -14.783622     -0.951346      5.319260
  H     -15.967775     -2.067472      7.197404
  H     -14.795131     -2.445407      9.364596
  H     -12.430996     -1.697477      9.634077
  H     -11.248953     -0.601176      7.746311
  H      -9.521198      0.505404      5.015337
  H      -7.724312     -0.951691      4.118547
  H      -4.308557     -5.557774      7.308015
  H      -2.732236     -6.339486      7.573749
  H      -3.224960     -4.985297      8.605265
  H      -3.245468     -3.444458      6.668373
  H      -0.952714     -3.051454      6.366356
  H      -1.279534     -3.537286      8.036486
  H      -0.666579     -6.048401      8.677140
  H       1.111073     -7.744267      8.435144
  H       3.162723     -8.155775      5.435657
  H       2.755311     -8.838448      7.011757
  H       5.217457     -9.479102      6.746032
  H       7.516825     -8.876206      7.449944
  H       8.039170     -6.532456      8.141678
  H       6.225247     -4.821334      8.137883
  H       3.936672     -5.427318      7.426720
  H       2.561048     -5.735403      4.916549
  H       0.792433     -4.029332      5.171267
  N      -4.398927     -2.083921      4.710976
  H      -3.757209     -1.292599      4.624625
  H      -4.891891     -1.970915      5.600603
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.029399901682
  N      -3.189367     -3.245468      2.222024
  C      -2.872722     -4.226878      1.183323
  C      -2.606152     -5.588387      1.811949
  N      -3.605207     -5.881547      2.869183
  C      -4.908739     -6.317805      2.311654
  C      -6.024167     -6.021801      3.305544
  N      -5.832140     -4.684302      3.861002
  Mo     -3.996544     -3.936399      3.913610
  N      -2.783483     -4.797323      5.236267
  C      -2.153150     -6.061267      4.842475
  C      -3.078279     -6.815905      3.894926
  H      -1.945636     -6.708123      5.710265
  H      -1.172324     -5.889654      4.362087
  H      -3.938517     -7.196334      4.463408
  H      -2.568343     -7.672626      3.416463
  H      -6.989402     -6.111924      2.775204
  H      -6.040550     -6.792912      4.102260
  H      -5.076108     -5.733275      1.396111
  H      -4.880195     -7.389361      2.038881
  H      -1.966345     -3.947089      0.619684
  H      -3.690369     -4.304058      0.437900
  H      -1.619646     -5.568456      2.292778
  H      -2.602003     -6.390120      1.050374
  C      -3.136141     -1.487387      0.426074
  C      -2.927595     -1.837625      1.903744
  C      -1.534320     -1.364791      2.420647
  C      -0.376201     -2.206082      1.968407
  C      -0.032369     -3.361213      2.686838
  C       1.009037     -4.190511      2.274263
  C       1.757500     -3.887330      1.130026
  C       2.893064     -4.783747      0.675531
  C       3.752459     -5.326007      1.795112
  C       4.470773     -4.458336      2.631302
  C       5.283276     -4.957379      3.650047
  C       5.391305     -6.335359      3.854627
  C       4.667667     -7.209300      3.040905
  C       3.853729     -6.704514      2.021724
  C       1.427813     -2.727212      0.417299
  C       0.377129     -1.902217      0.825448
  C      -7.816960     -4.882312      5.369075
  C      -7.033432     -4.022212      4.373684
  C      -7.925847     -3.511677      3.209190
  C      -9.045112     -2.622750      3.677468
  C     -10.376536     -3.064555      3.702719
  C     -11.400201     -2.247857      4.179863
  C     -11.128223     -0.954727      4.647969
  C     -12.242044     -0.066699      5.165713
  C     -12.998302     -0.680878      6.323745
  C     -14.325891     -1.102086      6.179946
  C     -15.010716     -1.694196      7.245566
  C     -14.374024     -1.870496      8.474822
  C     -13.048992     -1.450515      8.630985
  C     -12.369218     -0.863310      7.564381
  C      -9.800553     -0.510625      4.623575
  C      -8.775232     -1.329556      4.145797
  C      -3.217327     -5.365925      7.623047
  C      -2.616356     -4.363220      6.629774
  C      -1.175914     -3.908839      7.012226
  C      -0.068933     -4.929551      6.926896
  C       0.053661     -5.981862      7.847365
  C       1.053438     -6.947244      7.707354
  C       1.968839     -6.895521      6.648696
  C       3.036535     -7.944006      6.483581
  C       4.427980     -7.556343      6.958329
  C       5.457234     -8.508987      6.880440
  C       6.763031     -8.189504      7.246800
  C       7.066876     -6.903367      7.707707
  C       6.048567     -5.955822      7.809182
  C       4.739035     -6.280530      7.437011
  C       1.876793     -5.821390      5.752703
  C       0.882163     -4.855610      5.899248
  H      -4.128613     -1.817203      0.086537
  H      -2.379317     -1.946309     -0.225856
  H      -3.075023     -0.397919      0.290906
  H      -3.664689     -1.249518      2.473764
  H      -1.392148     -0.316092      2.112212
  H      -1.574340     -1.382119      3.521073
  H      -0.604082     -3.608003      3.583739
  H       1.257006     -5.076450      2.863219
  H       3.515969     -4.216959     -0.034970
  H       2.480230     -5.638349      0.113124
  H       4.382565     -3.378886      2.486289
  H       5.836774     -4.268588      4.291077
  H       6.028088     -6.722092      4.651294
  H       4.732139     -8.287095      3.202397
  H       3.289243     -7.389733      1.383644
  H       2.012281     -2.456497     -0.466252
  H       0.147104     -0.999521      0.253870
  H      -7.158234     -5.226497      6.179802
  H      -8.638247     -4.300916      5.810684
  H      -8.259481     -5.766126      4.884136
  H      -6.681889     -3.125252      4.904390
  H      -7.264979     -2.961440      2.521646
  H      -8.338335     -4.371299      2.656853
  H     -10.609985     -4.070202      3.343370
  H     -12.427176     -2.621183      4.196316
  H     -11.809837      0.896808      5.478250
  H     -12.950870      0.153546      4.351286
  H     -14.830514     -0.963723      5.220352
  H     -16.045168     -2.017001      7.112273
  H     -14.905530     -2.332124      9.308827
  H     -12.544677     -1.582263      9.590326
  H     -11.331446     -0.543983      7.688752
  H      -9.566681      0.495149      4.982301
  H      -7.745963     -0.959999      4.135965
  H      -4.275926     -5.534922      7.377536
  H      -2.705509     -6.338736      7.603216
  H      -3.154853     -4.982826      8.652645
  H      -3.214031     -3.441871      6.702684
  H      -0.923364     -3.057818      6.360839
  H      -1.230138     -3.516970      8.042439
  H      -0.638543     -6.050000      8.688912
  H       1.123127     -7.759841      8.435413
  H       3.119882     -8.203989      5.415088
  H       2.736680     -8.866735      7.006956
  H       5.226478     -9.511224      6.508812
  H       7.548990     -8.943105      7.166005
  H       8.089390     -6.645905      7.989159
  H       6.269935     -4.951100      8.174701
  H       3.957054     -5.522420      7.512119
  H       2.597755     -5.737320      4.934588
  H       0.836429     -4.024962      5.192771
  N      -4.385274     -2.092381      4.765414
  H      -3.735299     -1.306999      4.692607
  H      -4.876636     -1.988024      5.656446
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.029536782253
  N      -3.199167     -3.257214      2.234342
  C      -2.884497     -4.238849      1.195615
  C      -2.616906     -5.600255      1.823685
  N      -3.614238     -5.893761      2.882422
  C      -4.919459     -6.329142      2.327719
  C      -6.032248     -6.029734      3.323537
  N      -5.837464     -4.691234      3.875992
  Mo     -4.000396     -3.948520      3.928238
  N      -2.787698     -4.813131      5.249662
  C      -2.158820     -6.076740      4.853125
  C      -3.086349     -6.829133      3.906644
  H      -1.950775     -6.725082      5.719900
  H      -1.178512     -5.905505      4.371563
  H      -3.946525     -7.208685      4.475738
  H      -2.577806     -7.685828      3.426581
  H      -6.998462     -6.119574      2.794981
  H      -6.048610     -6.799018      4.121879
  H      -5.088078     -5.746518      1.411225
  H      -4.892594     -7.401383      2.057377
  H      -1.979456     -3.958909      0.629753
  H      -3.703903     -4.315925      0.452045
  H      -1.629921     -5.580207      2.303386
  H      -2.614219     -6.402111      1.062245
  C      -3.153119     -1.498967      0.438495
  C      -2.938419     -1.849592      1.915084
  C      -1.542625     -1.376148      2.426345
  C      -0.386876     -2.221297      1.975114
  C      -0.040160     -3.370826      2.701106
  C       1.001800     -4.201154      2.292382
  C       1.747520     -3.905280      1.144319
  C       2.887636     -4.800723      0.700755
  C       3.771508     -5.293154      1.824134
  C       4.490042     -4.385824      2.616777
  C       5.322799     -4.835598      3.642591
  C       5.451762     -6.203278      3.896776
  C       4.730366     -7.116072      3.125036
  C       3.894720     -6.660809      2.100174
  C       1.413514     -2.751864      0.422672
  C       0.362540     -1.925583      0.827326
  C      -7.824803     -4.879742      5.381032
  C      -7.037955     -4.024025      4.384854
  C      -7.926621     -3.514881      3.217343
  C      -9.046579     -2.623209      3.678671
  C     -10.379298     -3.061348      3.694415
  C     -11.404563     -2.241311      4.162436
  C     -11.133004     -0.948352      4.630808
  C     -12.247990     -0.055758      5.136994
  C     -13.010880     -0.657805      6.297183
  C     -14.340104     -1.073982      6.150452
  C     -15.033169     -1.653342      7.217481
  C     -14.403441     -1.822056      8.451591
  C     -13.077126     -1.407852      8.610365
  C     -12.388909     -0.833254      7.542059
  C      -9.803658     -0.508385      4.617442
  C      -8.776804     -1.330606      4.148847
  C      -3.205626     -5.371049      7.640361
  C      -2.605581     -4.374996      6.639809
  C      -1.159735     -3.927163      7.007914
  C      -0.058046     -4.953601      6.919951
  C       0.057504     -6.012002      7.834359
  C       1.053170     -6.980934      7.690538
  C       1.972091     -6.926800      6.635196
  C       3.035040     -7.979556      6.465830
  C       4.433296     -7.589113      6.916538
  C       5.473890     -8.521842      6.775629
  C       6.781940     -8.198606      7.129628
  C       7.076818     -6.928936      7.640013
  C       6.047885     -6.001638      7.802238
  C       4.735414     -6.330442      7.443850
  C       1.888804     -5.845687      5.746814
  C       0.897439     -4.877187      5.896145
  H      -4.146708     -1.828655      0.102180
  H      -2.398419     -1.957070     -0.216530
  H      -3.093185     -0.409313      0.304377
  H      -3.673164     -1.262181      2.488899
  H      -1.400423     -0.329047      2.112905
  H      -1.579124     -1.388583      3.526854
  H      -0.609551     -3.611019      3.601516
  H       1.253355     -5.081702      2.887985
  H       3.494495     -4.250422     -0.036229
  H       2.477937     -5.677785      0.171331
  H       4.387166     -3.313802      2.431801
  H       5.874823     -4.116020      4.250206
  H       6.103544     -6.552342      4.698713
  H       4.813122     -8.186188      3.324778
  H       3.330129     -7.376375      1.496574
  H       1.994988     -2.487978     -0.464864
  H       0.129962     -1.027521      0.249513
  H      -7.166691     -5.224679      6.191930
  H      -8.644313     -4.295532      5.822352
  H      -8.270047     -5.762781      4.897155
  H      -6.684844     -3.126077      4.912877
  H      -7.262934     -2.967206      2.530367
  H      -8.338807     -4.375144      2.665769
  H     -10.612529     -4.067102      3.335185
  H     -12.432570     -2.612163      4.171645
  H     -11.816250      0.910233      5.442645
  H     -12.953524      0.157796      4.317967
  H     -14.839310     -0.942197      5.187142
  H     -16.068601     -1.971894      7.081679
  H     -14.941270     -2.273574      9.287063
  H     -12.578008     -1.534240      9.573140
  H     -11.350149     -0.518279      7.669140
  H      -9.569573      0.496918      4.977326
  H      -7.746471     -0.963925      4.148039
  H      -4.269583     -5.525183      7.408656
  H      -2.708331     -6.351130      7.611770
  H      -3.123897     -4.990959      8.669757
  H      -3.197659     -3.450105      6.713651
  H      -0.907947     -3.081914      6.348634
  H      -1.204033     -3.527631      8.035638
  H      -0.635920     -6.081845      8.674656
  H       1.118377     -7.797546      8.414561
  H       3.103753     -8.250760      5.399313
  H       2.736464     -8.895690      7.001566
  H       5.249919     -9.509415      6.362884
  H       7.577188     -8.935320      6.999382
  H       8.101541     -6.668243      7.910227
  H       6.262886     -5.009599      8.204259
  H       3.944228     -5.588011      7.563564
  H       2.615502     -5.757147      4.934259
  H       0.857737     -4.041045      5.195748
  N      -4.380339     -2.105295      4.785974
  H      -3.726901     -1.322473      4.716361
  H      -4.869947     -2.003935      5.678349
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.029720766771
  N      -3.215267     -3.272558      2.251877
  C      -2.897132     -4.252136      1.212750
  C      -2.628873     -5.613714      1.839677
  N      -3.626553     -5.910046      2.897033
  C      -4.932198     -6.344045      2.342528
  C      -6.043911     -6.044265      3.339786
  N      -5.848291     -4.705727      3.892289
  Mo     -4.009757     -3.966603      3.947059
  N      -2.795804     -4.833594      5.266173
  C      -2.169171     -6.097723      4.866485
  C      -3.099367     -6.846850      3.920328
  H      -1.961017     -6.746932      5.732602
  H      -1.189546     -5.926901      4.383490
  H      -3.960281     -7.224535      4.489407
  H      -2.592817     -7.704415      3.439410
  H      -7.010267     -6.134058      2.811483
  H      -6.060491     -6.813362      4.138158
  H      -5.102247     -5.760361      1.426959
  H      -4.905362     -7.416014      2.071133
  H      -1.991632     -3.969867      0.648723
  H      -3.715274     -4.328550      0.467516
  H      -1.642941     -5.591968      2.321762
  H      -2.623936     -6.415035      1.077697
  C      -3.176311     -1.511306      0.459039
  C      -2.956592     -1.864336      1.933891
  C      -1.558479     -1.391913      2.442176
  C      -0.405117     -2.239433      1.989460
  C      -0.054101     -3.384984      2.720143
  C       0.988736     -4.213631      2.311836
  C       1.730276     -3.921455      1.159671
  C       2.873105     -4.816053      0.724431
  C       3.779491     -5.262261      1.849311
  C       4.480303     -4.316840      2.613075
  C       5.332903     -4.718390      3.642503
  C       5.499636     -6.075869      3.929652
  C       4.798879     -7.025414      3.184645
  C       3.942892     -6.618998      2.156042
  C       1.390459     -2.773484      0.432298
  C       0.338859     -1.948044      0.837365
  C      -7.844903     -4.885431      5.385375
  C      -7.049379     -4.033295      4.393249
  C      -7.929526     -3.522737      3.220617
  C      -9.046158     -2.621955      3.671961
  C     -10.382196     -3.049462      3.677328
  C     -11.404883     -2.220923      4.136390
  C     -11.127147     -0.929943      4.605918
  C     -12.238383     -0.029514      5.105425
  C     -13.008066     -0.623320      6.265387
  C     -14.338539     -1.034805      6.115145
  C     -15.038439     -1.606116      7.181803
  C     -14.414317     -1.772061      8.419324
  C     -13.086769     -1.363744      8.581237
  C     -12.391648     -0.797009      7.513040
  C      -9.794102     -0.500483      4.603018
  C      -8.770072     -1.330905      4.143536
  C      -3.195538     -5.376558      7.662351
  C      -2.594175     -4.391096      6.651773
  C      -1.140085     -3.955591      7.001406
  C      -0.046423     -4.990287      6.912581
  C       0.059380     -6.053291      7.822556
  C       1.051894     -7.025448      7.680082
  C       1.979068     -6.969655      6.632438
  C       3.043813     -8.022066      6.471623
  C       4.448331     -7.614409      6.886036
  C       5.509352     -8.502215      6.644991
  C       6.819440     -8.162476      6.975780
  C       7.095595     -6.921510      7.561621
  C       6.047500     -6.037750      7.817667
  C       4.733104     -6.383185      7.483729
  C       1.905127     -5.884540      5.747553
  C       0.915792     -4.913968      5.894209
  H      -4.172134     -1.836879      0.125375
  H      -2.425502     -1.970252     -0.199851
  H      -3.113874     -0.421415      0.327737
  H      -3.689385     -1.278882      2.512041
  H      -1.415341     -0.345071      2.128711
  H      -1.593290     -1.404552      3.542622
  H      -0.620153     -3.622477      3.623491
  H       1.247693     -5.090006      2.910743
  H       3.467148     -4.283420     -0.035959
  H       2.465888     -5.711133      0.223681
  H       4.349837     -3.253083      2.399723
  H       5.868842     -3.969240      4.228471
  H       6.161443     -6.388955      4.738004
  H       4.914322     -8.087769      3.408741
  H       3.392762     -7.364685      1.576103
  H       1.967194     -2.514662     -0.459678
  H       0.102749     -1.052622      0.256865
  H      -7.192171     -5.231006      6.200359
  H      -8.665813     -4.299264      5.821621
  H      -8.289174     -5.767960      4.899768
  H      -6.695422     -3.135594      4.921327
  H      -7.258899     -2.981381      2.535151
  H      -8.345184     -4.381684      2.669494
  H     -10.620393     -4.053915      3.317714
  H     -12.435684     -2.584182      4.138754
  H     -11.801717      0.935163      5.408191
  H     -12.941260      0.184222      4.284169
  H     -14.833183     -0.905101      5.149240
  H     -16.074885     -1.920239      7.043618
  H     -14.957683     -2.216839      9.254802
  H     -12.591476     -1.488636      9.546166
  H     -11.351440     -0.487989      7.642972
  H      -9.555092      0.503147      4.964302
  H      -7.736754     -0.972860      4.152141
  H      -4.265550     -5.510981      7.447007
  H      -2.717914     -6.366003      7.627051
  H      -3.091100     -4.997236      8.690080
  H      -3.176197     -3.459965      6.727488
  H      -0.887295     -3.118715      6.331862
  H      -1.172704     -3.545327      8.025380
  H      -0.638815     -6.124349      8.658651
  H       1.109790     -7.845397      8.401004
  H       3.093460     -8.324638      5.412138
  H       2.755046     -8.923919      7.036052
  H       5.299537     -9.466824      6.174722
  H       7.630698     -8.863610      6.770129
  H       8.121662     -6.648532      7.814000
  H       6.248835     -5.067194      8.275277
  H       3.924940     -5.675001      7.673208
  H       2.638934     -5.794156      4.941629
  H       0.882870     -4.074287      5.197634
  N      -4.383699     -2.125759      4.811772
  H      -3.732528     -1.340899      4.740828
  H      -4.869992     -2.027756      5.706633
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.029360256191
  N      -3.241790     -3.300503      2.245543
  C      -2.923508     -4.274354      1.201673
  C      -2.654029     -5.637962      1.822462
  N      -3.649260     -5.940304      2.879453
  C      -4.957345     -6.368589      2.327633
  C      -6.065183     -6.070762      3.330561
  N      -5.864953     -4.735322      3.889119
  Mo     -4.023213     -4.001718      3.942921
  N      -2.803292     -4.876019      5.251916
  C      -2.182729     -6.141065      4.842239
  C      -3.120724     -6.882071      3.897421
  H      -1.972947     -6.793104      5.705520
  H      -1.205278     -5.970479      4.354945
  H      -3.981148     -7.257419      4.468565
  H      -2.620228     -7.740940      3.411952
  H      -7.033019     -6.156422      2.804227
  H      -6.081569     -6.843372      4.125412
  H      -5.131585     -5.778912      1.416643
  H      -4.932202     -7.438819      2.049507
  H      -2.019029     -3.988229      0.638005
  H      -3.742405     -4.346470      0.456471
  H      -1.668833     -5.615812      2.306194
  H      -2.647911     -6.436366      1.057469
  C      -3.236638     -1.535056      0.457396
  C      -2.994288     -1.889515      1.927391
  C      -1.589430     -1.413265      2.416155
  C      -0.439198     -2.256375      1.947594
  C      -0.070842     -3.397773      2.676857
  C       0.971227     -4.218557      2.254713
  C       1.694094     -3.925350      1.089828
  C       2.836740     -4.816842      0.651103
  C       3.789162     -5.186843      1.766883
  C       4.451156     -4.181743      2.488892
  C       5.333134     -4.503675      3.520761
  C       5.569973     -5.841313      3.852887
  C       4.916457     -6.848206      3.142746
  C       4.030444     -6.522323      2.110945
  C       1.335283     -2.783289      0.363025
  C       0.284385     -1.963801      0.783737
  C      -7.867619     -4.910742      5.374376
  C      -7.063347     -4.058168      4.389751
  C      -7.937575     -3.535538      3.219134
  C      -9.038566     -2.616146      3.671024
  C     -10.381433     -3.020335      3.677418
  C     -11.389015     -2.174712      4.139377
  C     -11.088256     -0.890028      4.611169
  C     -12.182978      0.024781      5.119810
  C     -12.952825     -0.564116      6.282201
  C     -14.292952     -0.946489      6.143855
  C     -14.992868     -1.511493      7.213762
  C     -14.358466     -1.700841      8.442638
  C     -13.020445     -1.323248      8.592330
  C     -12.325537     -0.762958      7.520742
  C      -9.747845     -0.483463      4.606502
  C      -8.739347     -1.330197      4.143970
  C      -3.209468     -5.435870      7.642234
  C      -2.594207     -4.449115      6.640620
  C      -1.134748     -4.034481      6.994146
  C      -0.047139     -5.074532      6.902804
  C       0.034486     -6.159157      7.789289
  C       1.033458     -7.125341      7.653894
  C       1.996276     -7.039248      6.641363
  C       3.083953     -8.072468      6.507361
  C       4.463781     -7.644239      6.979185
  C       5.565050     -8.467487      6.697747
  C       6.851083     -8.108541      7.099408
  C       7.060411     -6.912901      7.794959
  C       5.972077     -6.088196      8.081759
  C       4.683682     -6.453202      7.679467
  C       1.943061     -5.935451      5.778127
  C       0.943367     -4.974588      5.912890
  H      -4.238511     -1.856264      0.138051
  H      -2.497911     -1.994678     -0.214422
  H      -3.173217     -0.444887      0.328300
  H      -3.720635     -1.309394      2.518637
  H      -1.452556     -0.365409      2.103691
  H      -1.610839     -1.428957      3.516800
  H      -0.622584     -3.638429      3.588104
  H       1.249814     -5.090650      2.851115
  H       3.400937     -4.310384     -0.149432
  H       2.432645     -5.738595      0.198426
  H       4.264587     -3.134480      2.238918
  H       5.833055     -3.708123      4.076756
  H       6.243779     -6.095471      4.671906
  H       5.091873     -7.894922      3.399627
  H       3.514628     -7.315761      1.564562
  H       1.894536     -2.526645     -0.540400
  H       0.033671     -1.070786      0.205620
  H      -7.220125     -5.262920      6.190714
  H      -8.688284     -4.323578      5.809949
  H      -8.313314     -5.789223      4.883042
  H      -6.704218     -3.165324      4.922882
  H      -7.259412     -3.004141      2.532988
  H      -8.368737     -4.386790      2.667850
  H     -10.637760     -4.019541      3.315787
  H     -12.426038     -2.519915      4.143364
  H     -11.730106      0.982226      5.421724
  H     -12.889666      0.250221      4.304999
  H     -14.794569     -0.797899      5.184379
  H     -16.037284     -1.802437      7.085687
  H     -14.902308     -2.139912      9.280764
  H     -12.516118     -1.467293      9.549838
  H     -11.276589     -0.480854      7.641025
  H      -9.491735      0.515648      4.968500
  H      -7.699612     -0.991250      4.152181
  H      -4.282472     -5.547463      7.429153
  H      -2.751739     -6.433932      7.596723
  H      -3.095245     -5.067598      8.673104
  H      -3.164693     -3.511704      6.726712
  H      -0.872423     -3.194850      6.331844
  H      -1.169708     -3.630141      8.020512
  H      -0.688506     -6.252124      8.601645
  H       1.072128     -7.962113      8.356538
  H       3.172710     -8.369742      5.448060
  H       2.787638     -8.983598      7.052014
  H       5.408095     -9.399477      6.148191
  H       7.695031     -8.761045      6.867537
  H       8.066941     -6.627452      8.105482
  H       6.122745     -5.151169      8.621409
  H       3.840762     -5.795871      7.894544
  H       2.702679     -5.823521      4.999945
  H       0.926695     -4.120195      5.234055
  N      -4.388850     -2.164605      4.817503
  H      -3.742685     -1.375664      4.740847
  H      -4.869633     -2.070657      5.716341
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.029624865984
  N      -3.267925     -3.324800      2.255005
  C      -2.946668     -4.294456      1.208136
  C      -2.670136     -5.658003      1.825841
  N      -3.660492     -5.967383      2.884842
  C      -4.968437     -6.399699      2.337566
  C      -6.075057     -6.106212      3.343664
  N      -5.877607     -4.770816      3.902291
  Mo     -4.037267     -4.031666      3.954237
  N      -2.805830     -4.901017      5.255124
  C      -2.182327     -6.163251      4.839502
  C      -3.123625     -6.907485      3.900054
  H      -1.963051     -6.814257      5.700968
  H      -1.209290     -5.987171      4.344772
  H      -3.979650     -7.285265      4.476060
  H      -2.622843     -7.765205      3.412686
  H      -7.042983     -6.194523      2.817612
  H      -6.088740     -6.879547      4.137888
  H      -5.148551     -5.809071      1.428346
  H      -4.940596     -7.469327      2.057555
  H      -2.043957     -4.003507      0.644307
  H      -3.765835     -4.367723      0.463213
  H      -1.684888     -5.630744      2.308846
  H      -2.660611     -6.454822      1.059208
  C      -3.254101     -1.558554      0.467592
  C      -3.024670     -1.912220      1.939493
  C      -1.625746     -1.433468      2.443598
  C      -0.470987     -2.281413      1.995823
  C      -0.114991     -3.419081      2.738043
  C       0.929196     -4.244751      2.333645
  C       1.669517     -3.958883      1.177573
  C       2.824489     -4.849148      0.773743
  C       3.763160     -5.172444      1.915217
  C       4.344856     -4.133060      2.658066
  C       5.201322     -4.407153      3.723441
  C       5.491811     -5.731178      4.070615
  C       4.918823     -6.771048      3.339245
  C       4.061163     -6.493444      2.270213
  C       1.324485     -2.820422      0.439409
  C       0.268564     -1.996973      0.840743
  C      -7.884770     -4.940807      5.383268
  C      -7.077847     -4.092849      4.396630
  C      -7.948024     -3.578058      3.219319
  C      -9.042047     -2.643750      3.656690
  C     -10.388005     -3.036661      3.668611
  C     -11.388911     -2.174189      4.114073
  C     -11.077749     -0.883994      4.563382
  C     -12.164915      0.046734      5.058363
  C     -12.928198     -0.510946      6.240504
  C     -14.281137     -0.855346      6.131284
  C     -14.976457     -1.389456      7.219724
  C     -14.324212     -1.586331      8.438138
  C     -12.973251     -1.246838      8.558799
  C     -12.283129     -0.716834      7.468791
  C      -9.733962     -0.488688      4.552959
  C      -8.732373     -1.351743      4.106733
  C      -3.180797     -5.467747      7.648237
  C      -2.582025     -4.475619      6.641660
  C      -1.119259     -4.053806      6.976369
  C      -0.020332     -5.078966      6.857039
  C       0.081981     -6.180821      7.719817
  C       1.088629     -7.134218      7.553194
  C       2.040992     -7.016612      6.533755
  C       3.127524     -8.047097      6.357908
  C       4.510857     -7.629778      6.825543
  C       5.617954     -8.421484      6.485867
  C       6.903162     -8.074525      6.902347
  C       7.104289     -6.923507      7.670390
  C       6.009384     -6.129299      8.015061
  C       4.723526     -6.479539      7.594423
  C       1.971451     -5.891972      5.698783
  C       0.961148     -4.946748      5.861605
  H      -4.252559     -1.880964      0.138806
  H      -2.508803     -2.017111     -0.197542
  H      -3.191206     -0.468110      0.340118
  H      -3.757858     -1.334469      2.524204
  H      -1.482684     -0.386879      2.129658
  H      -1.663347     -1.445757      3.543876
  H      -0.679411     -3.652944      3.643138
  H       1.200503     -5.113804      2.938049
  H       3.396069     -4.358230     -0.031636
  H       2.438945     -5.787203      0.339938
  H       4.112468     -3.097415      2.398257
  H       5.637777     -3.585603      4.294783
  H       6.142516     -5.951039      4.917553
  H       5.137042     -7.806839      3.607604
  H       3.607952     -7.314093      1.708319
  H       1.898112     -2.570620     -0.456803
  H       0.027880     -1.106505      0.254479
  H      -7.240238     -5.286078      6.204901
  H      -8.708998     -4.353093      5.811398
  H      -8.325681     -5.823766      4.895859
  H      -6.721030     -3.196333      4.925118
  H      -7.264564     -3.059383      2.528572
  H      -8.384664     -4.432126      2.676737
  H     -10.652723     -4.039189      3.322592
  H     -12.428974     -2.509845      4.122583
  H     -11.705995      1.009305      5.333584
  H     -12.877809      0.255442      4.244358
  H     -14.796477     -0.700220      5.180076
  H     -16.031182     -1.650948      7.114753
  H     -14.864672     -2.001341      9.290576
  H     -12.454453     -1.397283      9.507536
  H     -11.223801     -0.466551      7.566221
  H      -9.470366      0.514753      4.897177
  H      -7.689657     -1.021999      4.108578
  H      -4.256478     -5.579896      7.449539
  H      -2.722484     -6.464851      7.593228
  H      -3.053009     -5.101532      8.678292
  H      -3.155164     -3.540813      6.739233
  H      -0.875874     -3.205456      6.318101
  H      -1.143545     -3.659337      8.006954
  H      -0.634440     -6.300881      8.534344
  H       1.138376     -7.989290      8.232729
  H       3.199692     -8.321373      5.291079
  H       2.834693     -8.971218      6.883908
  H       5.468268     -9.318612      5.879391
  H       7.753114     -8.700567      6.624008
  H       8.109929     -6.648443      7.992804
  H       6.154748     -5.226970      8.612248
  H       3.872143     -5.849560      7.856340
  H       2.721531     -5.755375      4.915547
  H       0.926864     -4.079848      5.199266
  N      -4.405796     -2.196566      4.832389
  H      -3.765421     -1.403293      4.753277
  H      -4.880882     -2.106375      5.734627
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.029684777804
  N      -3.218489     -3.297834      2.285237
  C      -2.885149     -4.278585      1.251399
  C      -2.613408     -5.635597      1.886569
  N      -3.617765     -5.934085      2.936681
  C      -4.916286     -6.375699      2.373758
  C      -6.038764     -6.078226      3.360304
  N      -5.854206     -4.737846      3.911298
  Mo     -4.018759     -3.988134      3.978113
  N      -2.804827     -4.839344      5.306344
  C      -2.171442     -6.104334      4.916358
  C      -3.093355     -6.862997      3.968721
  H      -1.963890     -6.746347      5.787261
  H      -1.190374     -5.930847      4.436336
  H      -3.955722     -7.240789      4.535566
  H      -2.581354     -7.722441      3.496852
  H      -6.999692     -6.173973      2.823177
  H      -6.058897     -6.845780      4.160276
  H      -5.082595     -5.793745      1.456322
  H      -4.881979     -7.447699      2.103685
  H      -1.976392     -3.992886      0.694814
  H      -3.695816     -4.362214      0.498781
  H      -1.632089     -5.603849      2.377964
  H      -2.594633     -6.439764      1.127789
  C      -3.190790     -1.544061      0.484684
  C      -2.970823     -1.887852      1.961285
  C      -1.576711     -1.404585      2.469499
  C      -0.415012     -2.240621      2.016299
  C      -0.049167     -3.382373      2.746996
  C       0.996681     -4.202469      2.330940
  C       1.727511     -3.905625      1.172435
  C       2.874064     -4.792848      0.731424
  C       3.800103     -5.201218      1.856478
  C       4.440951     -4.226078      2.636555
  C       5.296139     -4.590196      3.676004
  C       5.527722     -5.940277      3.958313
  C       4.893088     -6.918568      3.191941
  C       4.034928     -6.549630      2.151047
  C       1.374450     -2.761109      0.447336
  C       0.319180     -1.943441      0.860383
  C      -7.871782     -4.916421      5.377458
  C      -7.062948     -4.066808      4.393337
  C      -7.929222     -3.561011      3.208151
  C      -9.037637     -2.642662      3.643875
  C     -10.377974     -3.055806      3.653625
  C     -11.391538     -2.210336      4.102307
  C     -11.099297     -0.917164      4.557027
  C     -12.201339     -0.002400      5.052412
  C     -12.970558     -0.586842      6.217272
  C     -14.304196     -0.988873      6.077522
  C     -15.000064     -1.553841      7.150569
  C     -14.368011     -1.722442      8.383290
  C     -13.036356     -1.322582      8.535295
  C     -12.345736     -0.762514      7.461173
  C      -9.762106     -0.501323      4.547263
  C      -8.747460     -1.348050      4.097738
  C      -3.222772     -5.366029      7.706483
  C      -2.610471     -4.391643      6.691058
  C      -1.153045     -3.966525      7.040691
  C      -0.066229     -5.007376      6.953896
  C       0.044608     -6.059803      7.874987
  C       1.030433     -7.039494      7.733012
  C       1.942256     -7.003876      6.671226
  C       2.996574     -8.066965      6.508009
  C       4.419421     -7.652548      6.845324
  C       5.476399     -8.498474      6.473152
  C       6.801493     -8.149059      6.728249
  C       7.096685     -6.940939      7.368819
  C       6.053520     -6.098981      7.754987
  C       4.725544     -6.452608      7.494885
  C       1.860675     -5.930731      5.772153
  C       0.880914     -4.951406      5.920196
  H      -4.186180     -1.873245      0.153141
  H      -2.439888     -2.005689     -0.171959
  H      -3.129889     -0.454824      0.346865
  H      -3.708369     -1.304943      2.535553
  H      -1.440395     -0.356018      2.158183
  H      -1.614352     -1.419691      3.569973
  H      -0.606846     -3.626525      3.653250
  H       1.268450     -5.077272      2.926057
  H       3.449244     -4.262783     -0.045312
  H       2.475742     -5.702073      0.250783
  H       4.253879     -3.169535      2.430044
  H       5.783082     -3.818190      4.274838
  H       6.185912     -6.226744      4.779874
  H       5.060706     -7.974735      3.411281
  H       3.537062     -7.319935      1.556474
  H       1.942603     -2.498722     -0.449037
  H       0.071235     -1.050361      0.281201
  H      -7.233511     -5.253566      6.207274
  H      -8.703636     -4.331169      5.793759
  H      -8.302381     -5.804746      4.890266
  H      -6.717317     -3.167076      4.923503
  H      -7.248081     -3.032965      2.522644
  H      -8.350601     -4.420375      2.662025
  H     -10.627492     -4.060910      3.303783
  H     -12.426447     -2.561380      4.108233
  H     -11.754954      0.959671      5.348551
  H     -12.904997      0.212553      4.232067
  H     -14.804480     -0.855355      5.115000
  H     -16.039552     -1.861601      7.021307
  H     -14.908892     -2.161935      9.223159
  H     -12.534509     -1.448853      9.496621
  H     -11.302033     -0.461999      7.582755
  H      -9.513456      0.504643      4.895298
  H      -7.709969     -1.002074      4.100064
  H      -4.292641     -5.495655      7.487709
  H      -2.750350     -6.358028      7.683329
  H      -3.121461     -4.976504      8.730746
  H      -3.184497     -3.455061      6.762120
  H      -0.895025     -3.133852      6.368233
  H      -1.183389     -3.552412      8.063384
  H      -0.645675     -6.117843      8.718519
  H       1.089039     -7.853941      8.459995
  H       2.994693     -8.421153      5.463077
  H       2.731792     -8.942431      7.124295
  H       5.252583     -9.438567      5.961517
  H       7.608663     -8.816893      6.420785
  H       8.133236     -6.661674      7.565184
  H       6.270515     -5.154821      8.258547
  H       3.918684     -5.779153      7.788508
  H       2.579444     -5.859027      4.951686
  H       0.837501     -4.125948      5.207422
  N      -4.412808     -2.143537      4.825753
  H      -3.771170     -1.351562      4.746827
  H      -4.902641     -2.041205      5.718347
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.029532347898
  N      -3.230250     -3.260475      2.201914
  C      -2.906772     -4.232171      1.156786
  C      -2.631951     -5.595750      1.776453
  N      -3.627769     -5.903285      2.832063
  C      -4.932311     -6.336908      2.276409
  C      -6.044315     -6.047294      3.276725
  N      -5.851759     -4.713035      3.839916
  Mo     -4.015004     -3.966550      3.895523
  N      -2.789772     -4.832663      5.203835
  C      -2.164570     -6.096369      4.797202
  C      -3.097218     -6.843023      3.850929
  H      -1.951395     -6.747224      5.660366
  H      -1.187498     -5.922060      4.310139
  H      -3.956400     -7.222792      4.421393
  H      -2.592102     -7.699666      3.366681
  H      -7.010645     -6.135573      2.748146
  H      -6.058211     -6.822958      4.068853
  H      -5.106131     -5.746471      1.365799
  H      -4.902664     -7.406570      1.996435
  H      -2.001976     -3.942451      0.595479
  H      -3.723608     -4.307328      0.410026
  H      -1.646577     -5.570421      2.259779
  H      -2.621047     -6.392534      1.009807
  C      -3.195266     -1.485670      0.420973
  C      -2.974466     -1.848635      1.892930
  C      -1.575449     -1.383091      2.404563
  C      -0.424670     -2.232983      1.949914
  C      -0.090270     -3.392730      2.666904
  C       0.941286     -4.229052      2.248318
  C       1.690811     -3.930305      1.102012
  C       2.821264     -4.837396      0.660244
  C       3.744733     -5.257729      1.783458
  C       4.385978     -4.292545      2.575353
  C       5.237010     -4.669642      3.614637
  C       5.465123     -6.022772      3.882653
  C       4.834159     -6.991104      3.100873
  C       3.976655     -6.609372      2.064278
  C       1.370295     -2.766978      0.391683
  C       0.326765     -1.934474      0.805308
  C      -7.846113     -4.916843      5.332351
  C      -7.053403     -4.049816      4.350829
  C      -7.938513     -3.523731      3.188841
  C      -9.043641     -2.618793      3.659825
  C     -10.382426     -3.036806      3.679382
  C     -11.392173     -2.205441      4.161611
  C     -11.097669     -0.922069      4.641762
  C     -12.195459     -0.022863      5.172228
  C     -12.941500     -0.627117      6.342513
  C     -14.288715     -0.992266      6.232043
  C     -14.967051     -1.569815      7.309508
  C     -14.303551     -1.788563      8.517636
  C     -12.957941     -1.427162      8.639873
  C     -12.284821     -0.854485      7.561175
  C      -9.761885     -0.501754      4.623508
  C      -8.750985     -1.334388      4.140199
  C      -3.200618     -5.371795      7.602388
  C      -2.585684     -4.395702      6.590350
  C      -1.127241     -3.975778      6.941977
  C      -0.045911     -5.024804      6.884393
  C       0.041736     -6.064091      7.822977
  C       1.035031     -7.040681      7.724854
  C       1.981367     -7.013386      6.693359
  C       3.059340     -8.060909      6.593957
  C       4.444864     -7.625330      7.040815
  C       5.533428     -8.484693      6.825305
  C       6.823966     -8.119413      7.205789
  C       7.051135     -6.880605      7.814591
  C       5.974771     -6.022339      8.042415
  C       4.681646     -6.394198      7.661836
  C       1.919136     -5.957165      5.773526
  C       0.928992     -4.981676      5.875846
  H      -4.193544     -1.803545      0.087121
  H      -2.448603     -1.944247     -0.242723
  H      -3.127210     -0.395282      0.296556
  H      -3.706319     -1.267726      2.476540
  H      -1.425829     -0.334761      2.099010
  H      -1.614413     -1.403876      3.504805
  H      -0.663597     -3.638554      3.563251
  H       1.187451     -5.118165      2.833559
  H       3.402809     -4.321302     -0.121325
  H       2.406293     -5.742379      0.185406
  H       4.202720     -3.233463      2.379108
  H       5.722754     -3.904850      4.223728
  H       6.119209     -6.320027      4.703777
  H       5.001606     -8.049783      3.306972
  H       3.478952     -7.372065      1.460026
  H       1.951952     -2.504305     -0.495885
  H       0.102477     -1.028763      0.236177
  H      -7.193988     -5.268229      6.145322
  H      -8.671066     -4.339514      5.772921
  H      -8.284630     -5.796495      4.836421
  H      -6.700778     -3.158789      4.890915
  H      -7.269266     -2.979324      2.504425
  H      -8.365055     -4.373427      2.631810
  H     -10.633409     -4.035234      3.311862
  H     -12.425777     -2.560396      4.175007
  H     -11.749835      0.938042      5.474250
  H     -12.915440      0.200549      4.368572
  H     -14.813009     -0.820936      5.288548
  H     -16.017248     -1.848487      7.202834
  H     -14.830292     -2.238475      9.360983
  H     -12.431202     -1.593779      9.581556
  H     -11.230611     -0.583757      7.659382
  H      -9.511337      0.496317      4.992296
  H      -7.714349     -0.985846      4.138083
  H      -4.271943     -5.493529      7.386093
  H      -2.734811     -6.366904      7.572110
  H      -3.093598     -4.988885      8.628569
  H      -3.156284     -3.457436      6.666586
  H      -0.858408     -3.153975      6.260223
  H      -1.163028     -3.546708      7.958213
  H      -0.668172     -6.108695      8.651022
  H       1.081171     -7.838722      8.470707
  H       3.137969     -8.402079      5.548400
  H       2.761868     -8.945487      7.181192
  H       5.363368     -9.450182      6.340989
  H       7.657738     -8.799807      7.021651
  H       8.061189     -6.588651      8.107198
  H       6.139178     -5.052935      8.516987
  H       3.848750     -5.710451      7.832643
  H       2.666818     -5.889800      4.978544
  H       0.906581     -4.164396      5.152603
  N      -4.397459     -2.129467      4.764768
  H      -3.753855     -1.338831      4.688662
  H      -4.878213     -2.036845      5.663297
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.029814042035
  N      -3.252788     -3.322707      2.202718
  C      -2.938252     -4.298753      1.158842
  C      -2.670920     -5.662758      1.780754
  N      -3.663841     -5.960601      2.841075
  C      -4.973744     -6.386277      2.292953
  C      -6.079523     -6.087515      3.297889
  N      -5.875101     -4.753909      3.858104
  Mo     -4.032564     -4.018823      3.902474
  N      -2.803195     -4.887857      5.204669
  C      -2.189851     -6.157665      4.797945
  C      -3.134132     -6.900557      3.859962
  H      -1.977063     -6.806467      5.662788
  H      -1.214529     -5.992642      4.304479
  H      -3.992360     -7.272034      4.437112
  H      -2.638333     -7.762968      3.376180
  H      -7.048458     -6.169919      2.772926
  H      -6.095895     -6.861987      4.091179
  H      -5.148543     -5.795032      1.383061
  H      -4.952458     -7.456175      2.013282
  H      -2.033895     -4.015916      0.593629
  H      -3.758231     -4.370445      0.415025
  H      -1.684299     -5.643040      2.260955
  H      -2.668225     -6.461476      1.016013
  C      -3.233018     -1.568712      0.402921
  C      -3.011561     -1.911112      1.879265
  C      -1.621157     -1.418174      2.390394
  C      -0.452303     -2.249216      1.947479
  C      -0.087672     -3.386367      2.685535
  C       0.968762     -4.199146      2.284417
  C       1.714394     -3.898086      1.136218
  C       2.877644     -4.775553      0.722478
  C       3.784206     -5.162639      1.870821
  C       4.371598     -4.172768      2.674141
  C       5.204570     -4.516392      3.738272
  C       5.465032     -5.860632      4.024016
  C       4.883439     -6.853015      3.234529
  C       4.049118     -6.504894      2.167507
  C       1.362334     -2.758141      0.403537
  C       0.293844     -1.948936      0.800251
  C      -7.870934     -4.930585      5.354221
  C      -7.070161     -4.077754      4.366364
  C      -7.950417     -3.551701      3.200602
  C      -9.040726     -2.624463      3.662384
  C     -10.385341     -3.022154      3.691651
  C     -11.381157     -2.168579      4.164167
  C     -11.066081     -0.882784      4.624238
  C     -12.149048      0.039387      5.146073
  C     -12.905536     -0.545661      6.319151
  C     -14.252718     -0.908741      6.205115
  C     -14.938798     -1.471343      7.285612
  C     -14.282908     -1.677130      8.500090
  C     -12.937184     -1.317331      8.626112
  C     -12.256499     -0.759478      7.544541
  C      -9.724381     -0.482409      4.595356
  C      -8.727584     -1.336979      4.121711
  C      -3.211380     -5.458347      7.593160
  C      -2.602739     -4.463856      6.595643
  C      -1.147414     -4.038316      6.958463
  C      -0.051645     -5.070645      6.876747
  C       0.044471     -6.137055      7.783308
  C       1.049025     -7.099505      7.658951
  C       2.002759     -7.026501      6.636595
  C       3.090298     -8.061295      6.507806
  C       4.475287     -7.625628      6.956689
  C       5.575192     -8.448577      6.669084
  C       6.865822     -8.083304      7.050251
  C       7.081530     -6.880880      7.731371
  C       5.994263     -6.058072      8.028353
  C       4.702017     -6.428349      7.644223
  C       1.935653     -5.939178      5.753521
  C       0.930419     -4.982306      5.877795
  H      -4.226773     -1.902245      0.070883
  H      -2.479824     -2.026602     -0.253763
  H      -3.177295     -0.479102      0.265792
  H      -3.752813     -1.332617      2.453056
  H      -1.488812     -0.369855      2.076973
  H      -1.664057     -1.430065      3.490668
  H      -0.654247     -3.631525      3.586204
  H       1.241389     -5.069682      2.885701
  H       3.463699     -4.247419     -0.047717
  H       2.499211     -5.693278      0.241810
  H       4.160395     -3.121328      2.464868
  H       5.648427     -3.732982      4.355623
  H       6.100867     -6.132349      4.867404
  H       5.074356     -7.904989      3.455951
  H       3.591845     -7.287312      1.556364
  H       1.941325     -2.492822     -0.484902
  H       0.047553     -1.057923      0.217186
  H      -7.223148     -5.279858      6.171569
  H      -8.692462     -4.343398      5.788022
  H      -8.314864     -5.811323      4.865387
  H      -6.708622     -3.186353      4.900073
  H      -7.274278     -3.024730      2.509262
  H      -8.390548     -4.400874      2.653332
  H     -10.652549     -4.021374      3.338074
  H     -12.419990     -2.507386      4.185222
  H     -11.687140      0.994382      5.441815
  H     -12.864557      0.268823      4.340056
  H     -14.770911     -0.746550      5.256629
  H     -15.989170     -1.748397      7.176654
  H     -14.816043     -2.115036      9.345702
  H     -12.416275     -1.473520      9.572783
  H     -11.201906     -0.491174      7.645493
  H      -9.458450      0.517800      4.947151
  H      -7.685992     -1.003819      4.109257
  H      -4.279882     -5.590640      7.369537
  H      -2.732739     -6.447099      7.555475
  H      -3.114925     -5.083958      8.623552
  H      -3.179917     -3.530704      6.684333
  H      -0.886756     -3.195798      6.299362
  H      -1.191482     -3.636585      7.985485
  H      -0.673351     -6.219456      8.601607
  H       1.096342     -7.924259      8.375033
  H       3.164246     -8.382369      5.454728
  H       2.804792     -8.961184      7.077794
  H       5.414416     -9.386392      6.130510
  H       7.708273     -8.735141      6.810885
  H       8.091181     -6.589300      8.025575
  H       6.149773     -5.117334      8.560180
  H       3.859625     -5.773119      7.871017
  H       2.687299     -5.837382      4.966100
  H       0.904173     -4.141132      5.183042
  N      -4.401117     -2.176627      4.766464
  H      -3.755045     -1.388536      4.683270
  H      -4.877962     -2.076464      5.666495
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.029440366594
  N      -3.234121     -3.317208      2.304547
  C      -2.903107     -4.289714      1.263105
  C      -2.634421     -5.652149      1.886957
  N      -3.637702     -5.957988      2.934911
  C      -4.937482     -6.393232      2.370635
  C      -6.059395     -6.099303      3.359207
  N      -5.870758     -4.763574      3.919659
  Mo     -4.033157     -4.018891      3.992783
  N      -2.816813     -4.882500      5.310651
  C      -2.184850     -6.143960      4.908005
  C      -3.111762     -6.894433      3.958892
  H      -1.974452     -6.792189      5.773859
  H      -1.205646     -5.967093      4.425420
  H      -3.973278     -7.273864      4.525754
  H      -2.602698     -7.751896      3.480044
  H      -7.019666     -6.187867      2.819413
  H      -6.083871     -6.872497      4.153486
  H      -5.103771     -5.805050      1.457196
  H      -4.905685     -7.463497      2.093434
  H      -1.992950     -4.001647      0.709789
  H      -3.713367     -4.364465      0.508960
  H      -1.653807     -5.625425      2.379565
  H      -2.616660     -6.450082      1.121623
  C      -3.195486     -1.550101      0.518176
  C      -2.977596     -1.906258      1.991699
  C      -1.577461     -1.439803      2.500132
  C      -0.427464     -2.291035      2.045339
  C      -0.075576     -3.436010      2.778393
  C       0.964130     -4.264972      2.366750
  C       1.700586     -3.977610      1.209078
  C       2.845801     -4.873593      0.785459
  C       3.795429     -5.218459      1.912775
  C       4.401440     -4.197744      2.661597
  C       5.284373     -4.498218      3.697950
  C       5.576037     -5.829730      4.011604
  C       4.972964     -6.852953      3.279479
  C       4.090639     -6.548047      2.237989
  C       1.356954     -2.834298      0.477919
  C       0.309281     -2.004898      0.888656
  C      -7.892566     -4.941904      5.381652
  C      -7.077408     -4.090608      4.404375
  C      -7.937298     -3.573935      3.219269
  C      -9.037619     -2.644598      3.651859
  C     -10.382286     -3.043025      3.656578
  C     -11.388595     -2.184477      4.096841
  C     -11.084302     -0.892922      4.547978
  C     -12.178859      0.035155      5.032694
  C     -12.956719     -0.528114      6.202589
  C     -14.309863     -0.864984      6.077900
  C     -15.018123     -1.403706      7.156091
  C     -14.378709     -1.612119      8.379004
  C     -13.027270     -1.278981      8.515453
  C     -12.324427     -0.744634      7.436086
  C      -9.742333     -0.492399      4.544901
  C      -8.735068     -1.351849      4.103571
  C      -3.223051     -5.466725      7.695034
  C      -2.625582     -4.459982      6.702802
  C      -1.172220     -4.025998      7.058711
  C      -0.065861     -5.039911      6.917139
  C       0.064662     -6.141423      7.776736
  C       1.068707     -7.092530      7.579827
  C       1.985522     -6.974244      6.527989
  C       3.063517     -8.005111      6.309965
  C       4.461863     -7.592800      6.735258
  C       5.552005     -8.402774      6.383154
  C       6.852932     -8.053979      6.745156
  C       7.087861     -6.882312      7.471546
  C       6.009909     -6.072649      7.833019
  C       4.707996     -6.424897      7.465849
  C       1.887600     -5.850109      5.695924
  C       0.883481     -4.904807      5.892630
  H      -4.193687     -1.867766      0.184081
  H      -2.448724     -2.012682     -0.142544
  H      -3.125668     -0.460262      0.389824
  H      -3.709550     -1.321472      2.571315
  H      -1.428294     -0.392657      2.190494
  H      -1.614341     -1.456432      3.600479
  H      -0.636699     -3.671467      3.685236
  H       1.228856     -5.140023      2.964815
  H       3.404970     -4.375087     -0.023519
  H       2.449682     -5.807020      0.351523
  H       4.168318     -3.155757      2.429712
  H       5.743684     -3.690583      4.271126
  H       6.252601     -6.068106      4.832791
  H       5.187105     -7.895355      3.524631
  H       3.620241     -7.354212      1.669200
  H       1.928574     -2.580819     -0.418710
  H       0.070551     -1.110897      0.307009
  H      -7.257727     -5.285612      6.211412
  H      -8.723313     -4.355759      5.798993
  H      -8.325210     -5.826042      4.888930
  H      -6.729047     -3.195008      4.939813
  H      -7.248824     -3.050548      2.537426
  H      -8.365063     -4.427755      2.669455
  H     -10.641375     -4.046036      3.307749
  H     -12.427666     -2.523182      4.098167
  H     -11.725070      0.997114      5.318635
  H     -12.879996      0.247661      4.209546
  H     -14.815114     -0.700865      5.122776
  H     -16.072776     -1.660307      7.038763
  H     -14.929068     -2.031569      9.222919
  H     -12.518985     -1.437775      9.468524
  H     -11.265509     -0.497552      7.545327
  H      -9.484665      0.512213      4.890202
  H      -7.693675     -1.017871      4.108888
  H      -4.290885     -5.606308      7.472643
  H      -2.736560     -6.451100      7.649173
  H      -3.127373     -5.098906      8.727865
  H      -3.210914     -3.532480      6.797411
  H      -0.934465     -3.161058      6.420389
  H      -1.203317     -3.656563      8.098303
  H      -0.627655     -6.263079      8.611780
  H       1.141289     -7.947420      8.257464
  H       3.100846     -8.271267      5.239774
  H       2.791278     -8.932475      6.841812
  H       5.376040     -9.314269      5.805717
  H       7.688391     -8.693610      6.454050
  H       8.105384     -6.603710      7.750733
  H       6.181097     -5.155448      8.399983
  H       3.871766     -5.780128      7.741412
  H       2.610828     -5.713105      4.887970
  H       0.827274     -4.038824      5.230786
  N      -4.423993     -2.179345      4.853436
  H      -3.779833     -1.388461      4.782929
  H      -4.913866     -2.084533      5.747080
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.029939686287
  N      -3.238312     -3.295921      2.235649
  C      -2.912562     -4.271127      1.194688
  C      -2.637773     -5.631943      1.820121
  N      -3.633694     -5.936030      2.876026
  C      -4.937287     -6.372991      2.321642
  C      -6.051258     -6.079594      3.319051
  N      -5.859826     -4.743114      3.876947
  Mo     -4.023115     -3.994982      3.931836
  N      -2.795699     -4.853800      5.242741
  C      -2.168652     -6.118117      4.840746
  C      -3.101549     -6.870330      3.898899
  H      -1.953836     -6.764261      5.706931
  H      -1.192180     -5.944331      4.351866
  H      -3.959699     -7.248226      4.471995
  H      -2.595907     -7.729044      3.418732
  H      -7.016251     -6.170079      2.788190
  H      -6.067208     -6.852126      4.114208
  H      -5.110845     -5.786042      1.408751
  H      -4.906655     -7.443602      2.045565
  H      -2.006969     -3.983025      0.633987
  H      -3.728069     -4.349522      0.446702
  H      -1.653372     -5.603559      2.304946
  H      -2.625043     -6.431716      1.056596
  C      -3.210402     -1.533524      0.443043
  C      -2.989550     -1.884640      1.917580
  C      -1.593231     -1.408215      2.426584
  C      -0.437229     -2.253586      1.976740
  C      -0.092241     -3.403984      2.703959
  C       0.949653     -4.231423      2.294637
  C       1.699157     -3.933496      1.148201
  C       2.848218     -4.826287      0.727551
  C       3.772079     -5.203988      1.865606
  C       4.370653     -4.207699      2.652371
  C       5.223187     -4.542276      3.704124
  C       5.492728     -5.883703      3.993476
  C       4.900025     -6.882781      3.220544
  C       4.045683     -6.543689      2.166517
  C       1.365032     -2.782264      0.424909
  C       0.311445     -1.957720      0.829942
  C      -7.863148     -4.931376      5.361483
  C      -7.062872     -4.074625      4.376807
  C      -7.939716     -3.557439      3.204410
  C      -9.040476     -2.638082      3.657005
  C     -10.382168     -3.046212      3.677421
  C     -11.388133     -2.198941      4.139580
  C     -11.086577     -0.909202      4.597781
  C     -12.180712      0.006697      5.106576
  C     -12.938986     -0.573912      6.280867
  C     -14.289357     -0.926053      6.168740
  C     -14.978878     -1.481770      7.250559
  C     -14.323308     -1.691727      8.464551
  C     -12.974472     -1.343174      8.588509
  C     -12.290327     -0.792077      7.505590
  C      -9.747756     -0.498750      4.578538
  C      -8.740733     -1.347110      4.115316
  C      -3.208366     -5.407452      7.635888
  C      -2.597518     -4.421092      6.631302
  C      -1.140400     -3.998778      6.987271
  C      -0.049962     -5.035845      6.896084
  C       0.050227     -6.103778      7.800711
  C       1.045244     -7.074087      7.661365
  C       1.982526     -7.009760      6.623171
  C       3.055626     -8.056812      6.472553
  C       4.451159     -7.637552      6.902675
  C       5.538428     -8.471623      6.600258
  C       6.837764     -8.118903      6.962968
  C       7.074796     -6.918781      7.641050
  C       5.999947     -6.085680      7.954353
  C       4.698881     -6.443115      7.588030
  C       1.912276     -5.921040      5.742511
  C       0.918270     -4.954819      5.883466
  H      -4.206833     -1.858418      0.110503
  H      -2.461101     -1.993311     -0.216766
  H      -3.147333     -0.443681      0.311236
  H      -3.724932     -1.302933      2.495868
  H      -1.449459     -0.360655      2.115688
  H      -1.632549     -1.423341      3.526911
  H      -0.663251     -3.647655      3.602298
  H       1.206324     -5.112292      2.887547
  H       3.424806     -4.313433     -0.059870
  H       2.454930     -5.748086      0.267045
  H       4.153186     -3.158099      2.440518
  H       5.675840     -3.753573      4.308150
  H       6.145684     -6.148442      4.826107
  H       5.097696     -7.932754      3.445203
  H       3.580311     -7.330941      1.567868
  H       1.946697     -2.520147     -0.462774
  H       0.078706     -1.058898      0.253329
  H      -7.217368     -5.274825      6.182873
  H      -8.690998     -4.349148      5.789937
  H      -8.298396     -5.815878      4.871582
  H      -6.711436     -3.179451      4.910857
  H      -7.263203     -3.026307      2.516670
  H      -8.369103     -4.411229      2.655850
  H     -10.638875     -4.048574      3.324934
  H     -12.424507     -2.545579      4.153556
  H     -11.729592      0.968725      5.396469
  H     -12.893895      0.222869      4.294855
  H     -14.807211     -0.761086      5.220548
  H     -16.031574     -1.750403      7.142866
  H     -14.858943     -2.124501      9.311231
  H     -12.453771     -1.503000      9.534697
  H     -11.233486     -0.532266      7.605042
  H      -9.492187      0.504448      4.929503
  H      -7.701665     -1.005918      4.109861
  H      -4.277520     -5.537627      7.414021
  H      -2.733271     -6.397959      7.603778
  H      -3.109656     -5.027459      8.663995
  H      -3.172263     -3.485855      6.713764
  H      -0.881232     -3.158023      6.325322
  H      -1.176142     -3.596262      8.014342
  H      -0.656195     -6.180849      8.629280
  H       1.096370     -7.899705      8.376210
  H       3.110324     -8.371963      5.416756
  H       2.767331     -8.956393      7.041922
  H       5.360993     -9.406059      6.061001
  H       7.670498     -8.778243      6.710445
  H       8.091327     -6.636890      7.920676
  H       6.172391     -5.146460      8.483639
  H       3.866200     -5.779157      7.825455
  H       2.652510     -5.825288      4.943714
  H       0.886959     -4.114610      5.187741
  N      -4.409884     -2.153898      4.790897
  H      -3.766771     -1.362938      4.713058
  H      -4.892809     -2.057134      5.687972
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.029907015673
  N      -3.249324     -3.313408      2.228875
  C      -2.931666     -4.287858      1.184551
  C      -2.660360     -5.651314      1.805613
  N      -3.653756     -5.953377      2.864478
  C      -4.961281     -6.383398      2.313793
  C      -6.070330     -6.086375      3.315562
  N      -5.870856     -4.751563      3.874849
  Mo     -4.030276     -4.013102      3.926367
  N      -2.802524     -4.880764      5.231512
  C      -2.183062     -6.147241      4.824160
  C      -3.122347     -6.892480      3.883152
  H      -1.969736     -6.797054      5.687990
  H      -1.206954     -5.977601      4.333546
  H      -3.980458     -7.267931      4.457977
  H      -2.622176     -7.752231      3.399137
  H      -7.037593     -6.171575      2.788065
  H      -6.087023     -6.860014      4.109621
  H      -5.135344     -5.794351      1.402337
  H      -4.936466     -7.453741      2.036079
  H      -2.027501     -4.002123      0.620396
  H      -3.750831     -4.361315      0.440051
  H      -1.674058     -5.628659      2.286687
  H      -2.654243     -6.449330      1.040164
  C      -3.227594     -1.554102      0.434404
  C      -3.003292     -1.901973      1.909195
  C      -1.607879     -1.418923      2.415586
  C      -0.448935     -2.264071      1.973161
  C      -0.093024     -3.399976      2.717577
  C       0.951579     -4.227897      2.316524
  C       1.691891     -3.945722      1.160097
  C       2.841441     -4.841116      0.746433
  C       3.781894     -5.185148      1.881621
  C       4.389260     -4.165867      2.631126
  C       5.259619     -4.468832      3.677931
  C       5.537687     -5.800878      4.000228
  C       4.935543     -6.822579      3.265232
  C       4.063927     -6.515276      2.215614
  C       1.348165     -2.807633      0.420604
  C       0.293099     -1.981585      0.818726
  C      -7.875093     -4.929843      5.359104
  C      -7.069847     -4.076428      4.375655
  C      -7.943790     -3.552296      3.204305
  C      -9.038966     -2.627071      3.658527
  C     -10.383329     -3.026471      3.676728
  C     -11.384162     -2.173978      4.140513
  C     -11.074544     -0.887648      4.602827
  C     -12.162926      0.034231      5.113161
  C     -12.926978     -0.545128      6.284290
  C     -14.276978     -0.896864      6.166101
  C     -14.971608     -1.452126      7.244876
  C     -14.321646     -1.662021      8.461904
  C     -12.973271     -1.313943      8.591880
  C     -12.284002     -0.763340      7.511957
  C      -9.733006     -0.486012      4.586057
  C      -8.731164     -1.339543      4.121127
  C      -3.215743     -5.448847      7.620488
  C      -2.603674     -4.456307      6.622722
  C      -1.148268     -4.032443      6.985764
  C      -0.052711     -5.064238      6.893863
  C       0.038776     -6.145104      7.783576
  C       1.040463     -7.108660      7.644763
  C       1.996048     -7.022000      6.625333
  C       3.077702     -8.060339      6.477447
  C       4.469883     -7.632137      6.909737
  C       5.570864     -8.418473      6.536590
  C       6.867522     -8.059437      6.901965
  C       7.088361     -6.900876      7.654159
  C       6.000146     -6.116153      8.037795
  C       4.701424     -6.480186      7.668936
  C       1.935494     -5.919029      5.761417
  C       0.932534     -4.961741      5.899324
  H      -4.223564     -1.882632      0.104010
  H      -2.477930     -2.012802     -0.225770
  H      -3.168060     -0.464307      0.300564
  H      -3.739641     -1.321457      2.487374
  H      -1.466999     -0.373366      2.096742
  H      -1.647289     -1.425441      3.516001
  H      -0.657587     -3.631734      3.623103
  H       1.216893     -5.097018      2.923123
  H       3.404957     -4.343949     -0.060239
  H       2.448465     -5.776242      0.313245
  H       4.165787     -3.123107      2.393267
  H       5.719877     -3.662396      4.252106
  H       6.205185     -6.040791      4.828699
  H       5.139457     -7.865264      3.516699
  H       3.591729     -7.319997      1.646296
  H       1.922868     -2.557428     -0.475005
  H       0.052315     -1.093470      0.228983
  H      -7.231474     -5.277522      6.180400
  H      -8.700088     -4.343728      5.787807
  H      -8.314708     -5.811560      4.868036
  H      -6.712883     -3.184077      4.910799
  H      -7.264320     -3.024082      2.517224
  H      -8.378546     -4.402539      2.654429
  H     -10.646233     -4.026216      3.321384
  H     -12.422763     -2.513994      4.152755
  H     -11.705335      0.991985      5.407004
  H     -12.873349      0.258172      4.301136
  H     -14.790548     -0.731848      5.215601
  H     -16.023927     -1.720293      7.132443
  H     -14.861265     -2.094370      9.306269
  H     -12.456945     -1.473739      9.540466
  H     -11.227550     -0.503819      7.616252
  H      -9.471092      0.514312      4.940522
  H      -7.689844     -1.005271      4.118219
  H      -4.284892     -5.576529      7.397233
  H      -2.741705     -6.439642      7.581471
  H      -3.117053     -5.076279      8.651329
  H      -3.179738     -3.522351      6.709868
  H      -0.888941     -3.186063      6.331057
  H      -1.189806     -3.636883      8.015323
  H      -0.679852     -6.238296      8.599910
  H       1.084306     -7.944980      8.347574
  H       3.137118     -8.377122      5.422425
  H       2.794345     -8.961294      7.047171
  H       5.405836     -9.319301      5.939301
  H       7.710849     -8.680397      6.593528
  H       8.102772     -6.613279      7.935663
  H       6.159778     -5.209472      8.624681
  H       3.858197     -5.852590      7.961187
  H       2.690359     -5.804960      4.978683
  H       0.908656     -4.110315      5.216825
  N      -4.404790     -2.172530      4.792122
  H      -3.756596     -1.385444      4.716016
  H      -4.884766     -2.076625      5.690940
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.029967001423
  N      -3.242206     -3.310979      2.228684
  C      -2.922671     -4.285942      1.185402
  C      -2.654154     -5.649509      1.807667
  N      -3.650151     -5.950485      2.864397
  C      -4.956138     -6.380846      2.310545
  C      -6.068062     -6.084408      3.309259
  N      -5.870170     -4.749980      3.869730
  Mo     -4.030317     -4.009230      3.923716
  N      -2.804485     -4.874735      5.231504
  C      -2.183631     -6.141462      4.827116
  C      -3.120941     -6.888492      3.885309
  H      -1.970757     -6.789764      5.692085
  H      -1.206988     -5.971524      4.337561
  H      -3.979992     -7.263427      4.459084
  H      -2.619752     -7.748830      3.403390
  H      -7.033850     -6.169351      2.778950
  H      -6.086874     -6.858546      4.102811
  H      -5.127849     -5.791638      1.398734
  H      -4.930521     -7.451110      2.032604
  H      -2.016371     -4.001406      0.624068
  H      -3.739546     -4.358839      0.438373
  H      -1.668895     -5.627513      2.290836
  H      -2.646756     -6.447712      1.042423
  C      -3.207572     -1.548894      0.436140
  C      -2.990667     -1.899907      1.911367
  C      -1.595967     -1.422055      2.424393
  C      -0.436633     -2.265954      1.980082
  C      -0.088074     -3.411061      2.714035
  C       0.956746     -4.237498      2.310045
  C       1.705422     -3.943838      1.161840
  C       2.855407     -4.837067      0.744269
  C       3.785004     -5.203310      1.881582
  C       4.381376     -4.200324      2.661368
  C       5.241460     -4.525698      3.709904
  C       5.520654     -5.864225      4.003194
  C       4.929739     -6.870016      3.237633
  C       4.067999     -6.540140      2.186753
  C       1.369244     -2.796547      0.433307
  C       0.313244     -1.972683      0.833505
  C      -7.873653     -4.933760      5.354724
  C      -7.069721     -4.077566      4.372557
  C      -7.944827     -3.551698      3.202591
  C      -9.040238     -2.628269      3.659858
  C     -10.384036     -3.029526      3.681026
  C     -11.384733     -2.178744      4.148102
  C     -11.075529     -0.892412      4.610908
  C     -12.164194      0.027223      5.124675
  C     -12.926862     -0.555497      6.295107
  C     -14.281280     -0.891338      6.182690
  C     -14.975045     -1.448294      7.261234
  C     -14.319624     -1.675864      8.472059
  C     -12.966604     -1.343728      8.596270
  C     -12.278316     -0.791404      7.516685
  C      -9.734648     -0.488920      4.591049
  C      -8.732896     -1.340729      4.122665
  C      -3.221585     -5.443859      7.620609
  C      -2.612145     -4.449279      6.623230
  C      -1.158773     -4.020109      6.987673
  C      -0.060080     -5.047630      6.888695
  C       0.046571     -6.123109      7.783434
  C       1.049857     -7.083785      7.637594
  C       1.990109     -7.001110      6.603391
  C       3.073503     -8.036815      6.447907
  C       4.461462     -7.611319      6.895527
  C       5.558544     -8.431859      6.591634
  C       6.851787     -8.072681      6.969634
  C       7.072654     -6.879493      7.665068
  C       5.987760     -6.060206      7.980551
  C       4.692896     -6.424479      7.599463
  C       1.913091     -5.904789      5.732603
  C       0.910223     -4.948494      5.879675
  H      -4.202954     -1.874331      0.100949
  H      -2.456261     -2.008375     -0.221597
  H      -3.144588     -0.459057      0.304273
  H      -3.727775     -1.317847      2.487030
  H      -1.452384     -0.374933      2.111912
  H      -1.638612     -1.434666      3.524653
  H      -0.658925     -3.651524      3.613261
  H       1.215649     -5.114235      2.908447
  H       3.426585     -4.329086     -0.050179
  H       2.463026     -5.764228      0.294016
  H       4.156279     -3.152918      2.446695
  H       5.693047     -3.731809      4.307938
  H       6.180636     -6.121555      4.832601
  H       5.134366     -7.917818      3.465869
  H       3.604501     -7.332539      1.593463
  H       1.950443     -2.537273     -0.455530
  H       0.078267     -1.077547      0.252096
  H      -7.229734     -5.282031      6.175546
  H      -8.699241     -4.349096      5.784229
  H      -8.312346     -5.815207      4.862366
  H      -6.713910     -3.186016      4.909737
  H      -7.266072     -3.021434      2.516432
  H      -8.378951     -4.401231      2.651161
  H     -10.646555     -4.029176      3.325146
  H     -12.422936     -2.519855      4.162490
  H     -11.707306      0.984738      5.420570
  H     -12.875409      0.252984      4.313833
  H     -14.798879     -0.712628      5.236859
  H     -16.030876     -1.704240      7.153325
  H     -14.858514     -2.109802      9.316079
  H     -12.446006     -1.517487      9.540058
  H     -11.218403     -0.544427      7.616070
  H      -9.473281      0.511463      4.945760
  H      -7.691967     -1.005260      4.116998
  H      -4.288392     -5.581560      7.392047
  H      -2.738446     -6.430475      7.587950
  H      -3.131896     -5.066675      8.650575
  H      -3.191774     -3.517384      6.709132
  H      -0.903774     -3.170292      6.335769
  H      -1.200262     -3.628962      8.018913
  H      -0.660854     -6.213323      8.609873
  H       1.106285     -7.915274      8.345211
  H       3.139634     -8.338032      5.388821
  H       2.789211     -8.945881      7.004016
  H       5.393723     -9.361182      6.039674
  H       7.692211     -8.721711      6.715838
  H       8.084240     -6.592245      7.956914
  H       6.147511     -5.126718      8.523779
  H       3.852597     -5.771127      7.839801
  H       2.654663     -5.794901      4.936703
  H       0.873394     -4.102218      5.191279
  N      -4.410527     -2.167244      4.783971
  H      -3.762838     -1.379811      4.707734
  H      -4.893193     -2.069233      5.681069
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.029937890311
  N      -3.242190     -3.299392      2.234581
  C      -2.915355     -4.277888      1.197078
  C      -2.635902     -5.635543      1.827274
  N      -3.628933     -5.938038      2.886273
  C      -4.932771     -6.379758      2.336465
  C      -6.045104     -6.085366      3.335458
  N      -5.855125     -4.746780      3.888825
  Mo     -4.020116     -3.993732      3.935748
  N      -2.785325     -4.844268      5.245311
  C      -2.158068     -6.109645      4.847141
  C      -3.092549     -6.867317      3.911344
  H      -1.939707     -6.751628      5.715513
  H      -1.183242     -5.936585      4.354702
  H      -3.948441     -7.244124      4.488548
  H      -2.586969     -7.727265      3.433305
  H      -7.011024     -6.179298      2.806874
  H      -6.057902     -6.855480      4.133005
  H      -5.109667     -5.796454      1.421875
  H      -4.900499     -7.451280      2.064122
  H      -2.011265     -3.989559      0.634026
  H      -3.731723     -4.361417      0.450611
  H      -1.650669     -5.602719      2.310076
  H      -2.622617     -6.438173      1.066761
  C      -3.220603     -1.544667      0.434157
  C      -2.997652     -1.888877      1.910052
  C      -1.602012     -1.407551      2.415700
  C      -0.445541     -2.255108      1.971430
  C      -0.104859     -3.403887      2.703230
  C       0.938115     -4.233239      2.301148
  C       1.693232     -3.938774      1.157406
  C       2.847224     -4.830775      0.749623
  C       3.771458     -5.185741      1.894748
  C       4.351560     -4.174667      2.676272
  C       5.202475     -4.488555      3.735724
  C       5.488179     -5.823551      4.038616
  C       4.913741     -6.837288      3.271030
  C       4.061719     -6.519031      2.208741
  C       1.362707     -2.789843      0.428861
  C       0.307396     -1.963643      0.826400
  C      -7.858238     -4.932307      5.374149
  C      -7.058930     -4.078089      4.386510
  C      -7.936190     -3.566304      3.211956
  C      -9.037793     -2.645957      3.660374
  C     -10.379288     -3.054723      3.681511
  C     -11.386081     -2.205757      4.138702
  C     -11.085520     -0.913746      4.591172
  C     -12.180839      0.004262      5.093316
  C     -12.943608     -0.571261      6.267254
  C     -14.296316     -0.914046      6.154466
  C     -14.990469     -1.464083      7.236248
  C     -14.337186     -1.677745      8.450810
  C     -12.985975     -1.338664      8.575381
  C     -12.297249     -0.793207      7.492539
  C      -9.746846     -0.502852      4.571674
  C      -8.738988     -1.352858      4.113284
  C      -3.198193     -5.388657      7.640610
  C      -2.585439     -4.407349      6.632175
  C      -1.126692     -3.988439      6.986069
  C      -0.039948     -5.029494      6.893747
  C       0.054289     -6.100062      7.795682
  C       1.043038     -7.076260      7.653058
  C       1.980549     -7.014957      6.614950
  C       3.044001     -8.071253      6.459367
  C       4.446714     -7.662741      6.875552
  C       5.528702     -8.485855      6.527649
  C       6.834051     -8.144379      6.879098
  C       7.082691     -6.966397      7.591018
  C       6.013288     -6.144512      7.949505
  C       4.706036     -6.490895      7.594599
  C       1.917902     -5.922518      5.738079
  C       0.929183     -4.951074      5.881589
  H      -4.216305     -1.873917      0.103730
  H      -2.470428     -2.004943     -0.224326
  H      -3.160896     -0.455203      0.297760
  H      -3.733926     -1.306434      2.486454
  H      -1.459183     -0.361773      2.098456
  H      -1.641102     -1.416100      3.516096
  H      -0.680017     -3.644140      3.599806
  H       1.192409     -5.111462      2.899297
  H       3.421275     -4.326223     -0.044974
  H       2.460024     -5.762076      0.303496
  H       4.120017     -3.130034      2.454980
  H       5.640602     -3.688444      4.335462
  H       6.139834     -6.072338      4.877148
  H       5.123340     -7.882432      3.507069
  H       3.609856     -7.317721      1.614846
  H       1.948877     -2.530338     -0.456627
  H       0.077779     -1.066383      0.246125
  H      -7.212683     -5.270528      6.197884
  H      -8.687923     -4.349984      5.798918
  H      -8.290816     -5.820051      4.887786
  H      -6.708862     -3.180512      4.917385
  H      -7.259897     -3.037238      2.522418
  H      -8.364497     -4.422689      2.666602
  H     -10.635176     -4.058751      3.333196
  H     -12.422374     -2.552621      4.153159
  H     -11.730389      0.967301      5.381046
  H     -12.891255      0.217884      4.278491
  H     -14.812200     -0.746348      5.205687
  H     -16.044913     -1.725536      7.127981
  H     -14.876375     -2.106216      9.297425
  H     -12.467037     -1.501615      9.522007
  H     -11.238659     -0.540823      7.592423
  H      -9.492161      0.502059      4.918356
  H      -7.700021     -1.011333      4.107110
  H      -4.267303     -5.518739      7.418472
  H      -2.724117     -6.379819      7.613453
  H      -3.099912     -5.004072      8.667036
  H      -3.157599     -3.470282      6.712129
  H      -0.865591     -3.148776      6.323483
  H      -1.160024     -3.585538      8.013082
  H      -0.652628     -6.175430      8.624023
  H       1.088443     -7.904793      8.364934
  H       3.087120     -8.392570      5.404999
  H       2.752773     -8.965437      7.035971
  H       5.342093     -9.402455      5.961546
  H       7.662357     -8.794561      6.590778
  H       8.103898     -6.692585      7.861479
  H       6.194868     -5.222573      8.505434
  H       3.877621     -5.835170      7.867541
  H       2.658383     -5.828576      4.939145
  H       0.902026     -4.109458      5.187285
  N      -4.410339     -2.149885      4.787671
  H      -3.766967     -1.359310      4.707806
  H      -4.892253     -2.051108      5.685084
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.029982370880
  N      -3.244527     -3.311118      2.233520
  C      -2.922649     -4.286741      1.191681
  C      -2.650146     -5.648621      1.815844
  N      -3.644692     -5.950795      2.873533
  C      -4.950141     -6.384877      2.321394
  C      -6.061956     -6.089624      3.320675
  N      -5.866521     -4.754128      3.879528
  Mo     -4.028353     -4.008966      3.930633
  N      -2.798242     -4.869763      5.237691
  C      -2.175490     -6.135921      4.834662
  C      -3.112481     -6.886190      3.895231
  H      -1.960272     -6.782302      5.700518
  H      -1.199715     -5.964710      4.343654
  H      -3.970170     -7.261814      4.470563
  H      -2.610197     -7.746334      3.414074
  H      -7.027875     -6.177150      2.791010
  H      -6.078732     -6.862890      4.115100
  H      -5.124016     -5.797328      1.408928
  H      -4.922265     -7.455459      2.044890
  H      -2.017198     -4.000542      0.629761
  H      -3.739494     -4.362880      0.444938
  H      -1.664740     -5.623102      2.298606
  H      -2.640956     -6.447935      1.051785
  C      -3.215664     -1.550841      0.438947
  C      -2.995888     -1.900031      1.914139
  C      -1.600604     -1.420839      2.423825
  C      -0.442444     -2.265753      1.978571
  C      -0.096715     -3.412785      2.710882
  C       0.947431     -4.239873      2.306937
  C       1.698466     -3.944966      1.160543
  C       2.850313     -4.837255      0.746978
  C       3.782832     -5.190876      1.886000
  C       4.367521     -4.179613      2.663879
  C       5.228297     -4.493149      3.715494
  C       5.519650     -5.827920      4.013972
  C       4.940758     -6.841844      3.249985
  C       4.078667     -6.523910      2.195777
  C       1.364219     -2.796639      0.432829
  C       0.308428     -1.972232      0.832771
  C      -7.871191     -4.937729      5.363121
  C      -7.067517     -4.082467      4.379948
  C      -7.942073     -3.560446      3.207863
  C      -9.038177     -2.635893      3.661127
  C     -10.381958     -3.037174      3.681815
  C     -11.383400     -2.184686      4.144183
  C     -11.074979     -0.896546      4.602451
  C     -12.164558      0.025101      5.110344
  C     -12.930058     -0.552314      6.281593
  C     -14.286530     -0.880098      6.170006
  C     -14.983424     -1.431168      7.249539
  C     -14.329064     -1.660982      8.460529
  C     -12.973980     -1.337078      8.583844
  C     -12.282598     -0.790564      7.503277
  C      -9.734059     -0.493115      4.583274
  C      -8.731557     -1.346642      4.119704
  C      -3.214571     -5.433832      7.627905
  C      -2.604093     -4.442111      6.628339
  C      -1.149138     -4.016358      6.990144
  C      -0.053726     -5.047410      6.890403
  C       0.049782     -6.123632      7.784608
  C       1.049122     -7.088183      7.637115
  C       1.988541     -7.008847      6.601896
  C       3.066973     -8.049517      6.444389
  C       4.458771     -7.628365      6.884036
  C       5.553911     -8.442817      6.557782
  C       6.849998     -8.088303      6.930366
  C       7.075719     -6.905965      7.642578
  C       5.992887     -6.092610      7.979806
  C       4.695189     -6.452033      7.603802
  C       1.915241     -5.911548      5.732042
  C       0.916014     -4.951648      5.880460
  H      -4.211217     -1.877671      0.105661
  H      -2.464901     -2.010052     -0.219622
  H      -3.154179     -0.461046      0.306048
  H      -3.732561     -1.318276      2.490696
  H      -1.457628     -0.374134      2.109723
  H      -1.641194     -1.432167      3.524160
  H      -0.669165     -3.653752      3.608997
  H       1.204825     -5.117387      2.904838
  H       3.418611     -4.333720     -0.052378
  H       2.460441     -5.769379      0.304890
  H       4.132292     -3.135184      2.445622
  H       5.670132     -3.692874      4.312296
  H       6.179238     -6.076385      4.846392
  H       5.154928     -7.886833      3.482457
  H       3.623999     -7.322770      1.604309
  H       1.947086     -2.536691     -0.454705
  H       0.075298     -1.075906      0.252450
  H      -7.227711     -5.282786      6.185643
  H      -8.698430     -4.353559      5.790119
  H      -8.307586     -5.821182      4.872363
  H      -6.713552     -3.189212      4.915508
  H      -7.262937     -3.031959      2.520695
  H      -8.375334     -4.411829      2.658608
  H     -10.643894     -4.038111      3.329135
  H     -12.421639     -2.525711      4.158263
  H     -11.708258      0.983891      5.403111
  H     -12.874128      0.247618      4.297161
  H     -14.803170     -0.699729      5.223972
  H     -16.040821     -1.680830      7.142263
  H     -14.870366     -2.090351      9.305340
  H     -12.454159     -1.512797      9.527697
  H     -11.221121     -0.550142      7.601968
  H      -9.473332      0.508669      4.934483
  H      -7.690642     -1.011101      4.114089
  H      -4.281882     -5.569600      7.400558
  H      -2.733692     -6.421600      7.596481
  H      -3.123084     -5.055057      8.657126
  H      -3.181611     -3.508792      6.713332
  H      -0.892733     -3.168132      6.336720
  H      -1.188009     -3.623818      8.020955
  H      -0.657323     -6.211783      8.611534
  H       1.102707     -7.920566      8.343906
  H       3.126831     -8.354982      5.386139
  H       2.780970     -8.955377      7.004983
  H       5.385271     -9.363353      5.992420
  H       7.688842     -8.732263      6.659063
  H       8.089533     -6.622184      7.930048
  H       6.156564     -5.167376      8.535831
  H       3.856363     -5.803148      7.860716
  H       2.656400     -5.803875      4.935517
  H       0.881456     -4.105191      5.192279
  N      -4.412443     -2.166631      4.788549
  H      -3.765669     -1.378462      4.711933
  H      -4.894954     -2.068943      5.685790
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.029986103611
  N      -3.243920     -3.311037      2.228212
  C      -2.923786     -4.287037      1.186159
  C      -2.651895     -5.649160      1.810086
  N      -3.645758     -5.950437      2.868696
  C      -4.951787     -6.384001      2.317470
  C      -6.062817     -6.088254      3.317422
  N      -5.866366     -4.752918      3.876310
  Mo     -4.027998     -4.008167      3.925608
  N      -2.797211     -4.869255      5.231856
  C      -2.175339     -6.135819      4.828835
  C      -3.113243     -6.885924      3.890132
  H      -1.959931     -6.782173      5.694636
  H      -1.199743     -5.965236      4.337305
  H      -3.970669     -7.261126      4.466157
  H      -2.611685     -7.746338      3.408715
  H      -7.029145     -6.175186      2.788426
  H      -6.079423     -6.861606      4.111768
  H      -5.125884     -5.796547      1.404982
  H      -4.924630     -7.454647      2.041121
  H      -2.018543     -4.001659      0.623480
  H      -3.741317     -4.362589      0.440125
  H      -1.665967     -5.624655      2.291758
  H      -2.644203     -6.448457      1.045994
  C      -3.212495     -1.551321      0.433148
  C      -2.994032     -1.900217      1.908654
  C      -1.598900     -1.421561      2.419092
  C      -0.440798     -2.267518      1.975628
  C      -0.097581     -3.414940      2.708487
  C       0.946388     -4.243254      2.306501
  C       1.699943     -3.949015      1.161616
  C       2.851757     -4.842344      0.750059
  C       3.783227     -5.195496      1.890175
  C       4.367744     -4.184524      2.668473
  C       5.228115     -4.498487      3.720382
  C       5.519111     -5.833271      4.018737
  C       4.940121     -6.847057      3.254543
  C       4.078516     -6.528671      2.200096
  C       1.368273     -2.800248      0.433413
  C       0.312591     -1.974679      0.831290
  C      -7.869720     -4.937017      5.361514
  C      -7.066668     -4.081202      4.378333
  C      -7.942215     -3.557777      3.207551
  C      -9.037895     -2.633839      3.663084
  C     -10.381620     -3.035336      3.685045
  C     -11.382555     -2.183535      4.149721
  C     -11.073672     -0.895892      4.609150
  C     -12.162782      0.025206      5.118996
  C     -12.929184     -0.554021      6.288783
  C     -14.287141     -0.875697      6.177568
  C     -14.985083     -1.427916      7.255864
  C     -14.330271     -1.665053      8.465177
  C     -12.973674     -1.347302      8.588100
  C     -12.281277     -0.799613      7.508798
  C      -9.732840     -0.492295      4.588785
  C      -8.730819     -1.345163      4.122878
  C      -3.216875     -5.436375      7.621022
  C      -2.606024     -4.442931      6.623421
  C      -1.152419     -4.015476      6.988866
  C      -0.055688     -5.045169      6.889397
  C       0.048136     -6.121624      7.783256
  C       1.048394     -7.085260      7.635997
  C       1.988386     -7.004666      6.601367
  C       3.067786     -8.044273      6.444107
  C       4.458593     -7.623033      6.886980
  C       5.554407     -8.437201      6.562105
  C       6.849932     -8.082340      6.936080
  C       7.074500     -6.899935      7.648615
  C       5.990971     -6.087232      7.985053
  C       4.693729     -6.447091      7.607650
  C       1.914780     -5.907063      5.731956
  C       0.914705     -4.947956      5.880292
  H      -4.207779     -1.878212      0.099118
  H      -2.461159     -2.010741     -0.224634
  H      -3.150813     -0.461581      0.299942
  H      -3.730801     -1.317769      2.484407
  H      -1.455070     -0.375242      2.104074
  H      -1.640247     -1.431722      3.519421
  H      -0.672033     -3.655198      3.605502
  H       1.201203     -5.121164      2.904942
  H       3.420394     -4.340038     -0.049800
  H       2.461704     -5.775118      0.309538
  H       4.132794     -3.139982      2.450503
  H       5.670025     -3.698404      4.317383
  H       6.178856     -6.081836      4.851023
  H       5.153829     -7.892136      3.486979
  H       3.623921     -7.327235      1.608157
  H       1.953113     -2.540710     -0.452954
  H       0.081421     -1.078183      0.250448
  H      -7.225772     -5.282665      6.183417
  H      -8.696566     -4.352908      5.789363
  H      -8.306590     -5.820106      4.870504
  H      -6.712044     -3.188575      4.914470
  H      -7.263699     -3.028458      2.520435
  H      -8.375866     -4.408582      2.657717
  H     -10.643849     -4.035931      3.331611
  H     -12.420737     -2.524685      4.164777
  H     -11.705996      0.983087      5.414067
  H     -12.871867      0.250199      4.306064
  H     -14.804099     -0.689687      5.232802
  H     -16.043622     -1.672810      7.148835
  H     -14.872330     -2.095446      9.308984
  H     -12.453537     -1.528824      9.530682
  H     -11.218711     -0.563900      7.607061
  H      -9.471747      0.509025      4.941049
  H      -7.689930     -1.009546      4.116483
  H      -4.283115     -5.575179      7.390476
  H      -2.733024     -6.422749      7.591000
  H      -3.129539     -5.057468      8.650546
  H      -3.184985     -3.510498      6.708262
  H      -0.895817     -3.165608      6.337651
  H      -1.193654     -3.625114      8.020397
  H      -0.659390     -6.210626      8.609760
  H       1.102323     -7.917792      8.342586
  H       3.130130     -8.347631      5.385447
  H       2.781660     -8.951277      7.002775
  H       5.386640     -9.357607      5.996248
  H       7.689227     -8.726025      6.665505
  H       8.087875     -6.615645      7.937131
  H       6.153670     -5.162074      8.541489
  H       3.854652     -5.798296      7.864020
  H       2.656385     -5.798153      4.935957
  H       0.880176     -4.100982      5.192729
  N      -4.411771     -2.165240      4.782556
  H      -3.763449     -1.378265      4.706660
  H      -4.894610     -2.066965      5.679547
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.029995033199
  N      -3.247073     -3.316806      2.220634
  C      -2.930147     -4.293412      1.178114
  C      -2.658122     -5.655811      1.801488
  N      -3.649304     -5.956019      2.862900
  C      -4.956657     -6.389697      2.315022
  C      -6.065512     -6.093804      3.317336
  N      -5.867442     -4.758778      3.876372
  Mo     -4.029292     -4.012834      3.919485
  N      -2.793685     -4.872602      5.222055
  C      -2.173474     -6.139968      4.818978
  C      -3.114315     -6.890818      3.883669
  H      -1.955705     -6.785253      5.684878
  H      -1.199182     -5.970106      4.324596
  H      -3.970232     -7.265016      4.462613
  H      -2.614651     -7.752006      3.401631
  H      -7.032920     -6.180024      2.790205
  H      -6.080864     -6.867473      4.111385
  H      -5.132775     -5.802597      1.402678
  H      -4.930219     -7.460436      2.038933
  H      -2.025744     -4.009080      0.613545
  H      -3.749283     -4.368298      0.433794
  H      -1.670814     -5.632518      2.280246
  H      -2.653459     -6.455140      1.037408
  C      -3.212810     -1.558415      0.424113
  C      -2.996598     -1.906185      1.900252
  C      -1.602253     -1.426616      2.411876
  C      -0.443282     -2.273330      1.972109
  C      -0.104773     -3.421955      2.705470
  C       0.939434     -4.251588      2.307139
  C       1.698711     -3.956983      1.166025
  C       2.851681     -4.851225      0.760397
  C       3.787481     -5.189310      1.901956
  C       4.356842     -4.170229      2.680738
  C       5.221195     -4.472085      3.733071
  C       5.531243     -5.802474      4.031424
  C       4.967652     -6.824422      3.266470
  C       4.102328     -6.518194      2.211602
  C       1.372149     -2.806860      0.437854
  C       0.315668     -1.980159      0.831684
  C      -7.869555     -4.942925      5.363300
  C      -7.066658     -4.086675      4.380390
  C      -7.943001     -3.560851      3.211160
  C      -9.035943     -2.634897      3.669077
  C     -10.380446     -3.033694      3.694047
  C     -11.378580     -2.179683      4.160622
  C     -11.065978     -0.892534      4.619091
  C     -12.152418      0.031152      5.129492
  C     -12.924536     -0.547047      6.296130
  C     -14.289903     -0.836975      6.189142
  C     -14.994161     -1.385565      7.265247
  C     -14.338121     -1.651146      8.467915
  C     -12.973950     -1.365550      8.586468
  C     -12.275407     -0.821328      7.509444
  C      -9.724363     -0.491804      4.596027
  C      -8.725116     -1.346858      4.128102
  C      -3.218168     -5.444391      7.609932
  C      -2.607058     -4.448459      6.614970
  C      -1.155107     -4.019093      6.985066
  C      -0.056784     -5.046735      6.882517
  C       0.049992     -6.123671      7.775434
  C       1.051257     -7.085814      7.625701
  C       1.989519     -7.003001      6.589580
  C       3.070792     -8.040463      6.431112
  C       4.458783     -7.620375      6.884176
  C       5.557230     -8.431358      6.560304
  C       6.850391     -8.077563      6.943318
  C       7.069906     -6.899417      7.664353
  C       5.983669     -6.089965      8.000028
  C       4.688811     -6.448780      7.613492
  C       1.912718     -5.905151      5.720839
  C       0.911388     -4.947536      5.871598
  H      -4.207147     -1.886507      0.088450
  H      -2.459745     -2.017324     -0.232061
  H      -3.152019     -0.468691      0.290393
  H      -3.734279     -1.323244      2.474341
  H      -1.457966     -0.381033      2.094640
  H      -1.644952     -1.434069      3.512202
  H      -0.683835     -3.661930      3.599570
  H       1.189500     -5.130595      2.906056
  H       3.415802     -4.356495     -0.047333
  H       2.463170     -5.790642      0.332950
  H       4.106586     -3.129145      2.463394
  H       5.650912     -3.665719      4.330520
  H       6.193867     -6.041697      4.864205
  H       5.196242     -7.866334      3.498880
  H       3.659784     -7.323064      1.619034
  H       1.961228     -2.547173     -0.445664
  H       0.088001     -1.083023      0.250438
  H      -7.225747     -5.288791      6.185223
  H      -8.696390     -4.358775      5.791134
  H      -8.306430     -5.825883      4.872079
  H      -6.711048     -3.195094      4.917548
  H      -7.264424     -3.032377      2.523489
  H      -8.378932     -4.410586      2.661479
  H     -10.645470     -4.033772      3.341240
  H     -12.417510     -2.518440      4.177953
  H     -11.692630      0.986653      5.427979
  H     -12.858670      0.261644      4.315604
  H     -14.807491     -0.628972      5.249330
  H     -16.058445     -1.605709      7.161472
  H     -14.884966     -2.079066      9.309893
  H     -12.452821     -1.569789      9.523843
  H     -11.207215     -0.610919      7.603860
  H      -9.460485      0.508976      4.947757
  H      -7.683479     -1.013569      4.119393
  H      -4.282297     -5.589574      7.373551
  H      -2.728415     -6.427972      7.584083
  H      -3.138884     -5.063688      8.639436
  H      -3.187966     -3.517233      6.699960
  H      -0.898930     -3.165680      6.338349
  H      -1.198674     -3.633846      8.018401
  H      -0.656029     -6.214151      8.603107
  H       1.107514     -7.918812      8.331560
  H       3.139214     -8.337205      5.371004
  H       2.783215     -8.951028      6.983209
  H       5.393391     -9.348562      5.988126
  H       7.691662     -8.718922      6.673339
  H       8.081335     -6.615734      7.960208
  H       6.142453     -5.168199      8.563183
  H       3.847932     -5.802306      7.869918
  H       2.652167     -5.794456      4.923072
  H       0.874106     -4.100387      5.184320
  N      -4.414426     -2.168587      4.773295
  H      -3.763300     -1.383763      4.698570
  H      -4.897667     -2.069248      5.669968
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.029999382898
  N      -3.249871     -3.322192      2.220493
  C      -2.935235     -4.297814      1.176435
  C      -2.662574     -5.661122      1.797603
  N      -3.651302     -5.962336      2.860978
  C      -4.959715     -6.396093      2.315653
  C      -6.066704     -6.101557      3.320471
  N      -5.867732     -4.767264      3.881040
  Mo     -4.030045     -4.019943      3.919736
  N      -2.790152     -4.880144      5.218124
  C      -2.170591     -6.147129      4.813179
  C      -3.113666     -6.897682      3.879847
  H      -1.950507     -6.792614      5.678335
  H      -1.197534     -5.976676      4.316552
  H      -3.968150     -7.272149      4.460728
  H      -2.615235     -7.758593      3.396010
  H      -7.034998     -6.186963      2.794847
  H      -6.080751     -6.876296      4.113462
  H      -5.137989     -5.808486      1.404040
  H      -4.933394     -7.466631      2.038729
  H      -2.031611     -4.013263      0.610672
  H      -3.755666     -4.371468      0.433424
  H      -1.674203     -5.639005      2.274092
  H      -2.660151     -6.459528      1.032559
  C      -3.214706     -1.560649      0.426492
  C      -2.998559     -1.911234      1.901983
  C      -1.603601     -1.433463      2.413548
  C      -0.445438     -2.279859      1.971009
  C      -0.113243     -3.435320      2.696575
  C       0.930479     -4.264435      2.296228
  C       1.696485     -3.961988      1.161597
  C       2.851351     -4.854277      0.757902
  C       3.788820     -5.185073      1.900558
  C       4.342845     -4.162918      2.686171
  C       5.206360     -4.459340      3.740926
  C       5.530865     -5.787183      4.034717
  C       4.983370     -6.812240      3.262219
  C       4.118906     -6.511538      2.205191
  C       1.375788     -2.805572      0.440954
  C       0.318821     -1.979866      0.835994
  C      -7.870263     -4.951506      5.367545
  C      -7.066465     -4.094797      4.385815
  C      -7.942108     -3.566532      3.217148
  C      -9.032284     -2.637565      3.675478
  C     -10.377921     -3.032492      3.701372
  C     -11.373393     -2.175118      4.167451
  C     -11.056898     -0.888351      4.624416
  C     -12.140672      0.039526      5.132278
  C     -12.921857     -0.535262      6.294655
  C     -14.293953     -0.792069      6.189152
  C     -15.007779     -1.334548      7.262050
  C     -14.354562     -1.627507      8.459878
  C     -12.983618     -1.375561      8.576751
  C     -12.275635     -0.837240      7.502952
  C      -9.714087     -0.491715      4.600908
  C      -8.717483     -1.350133      4.133502
  C      -3.219232     -5.461288      7.602992
  C      -2.608259     -4.460417      6.612980
  C      -1.158287     -4.028937      6.988510
  C      -0.057492     -5.053689      6.883347
  C       0.052934     -6.131329      7.775042
  C       1.056820     -7.090431      7.623458
  C       1.993943     -7.003938      6.586525
  C       3.079168     -8.037076      6.427274
  C       4.464782     -7.611720      6.882849
  C       5.568073     -8.413569      6.552729
  C       6.859029     -8.055088      6.938616
  C       7.071449     -6.881212      7.668762
  C       5.980397     -6.080859      8.010478
  C       4.687677     -6.444420      7.621050
  C       1.913363     -5.905482      5.719063
  C       0.909527     -4.950752      5.871774
  H      -4.208872     -1.888221      0.089875
  H      -2.461302     -2.017880     -0.230482
  H      -3.154217     -0.470630      0.295131
  H      -3.735669     -1.328794      2.477359
  H      -1.459011     -0.387324      2.098379
  H      -1.645159     -1.443121      3.513893
  H      -0.697419     -3.680652      3.585937
  H       1.175059     -5.148753      2.889554
  H       3.413265     -4.361750     -0.052708
  H       2.465169     -5.797024      0.335770
  H       4.080711     -3.123903      2.473079
  H       5.623185     -3.650603      4.344273
  H       6.191902     -6.022442      4.869920
  H       5.223467     -7.852377      3.490923
  H       3.688009     -7.318852      1.607403
  H       1.969762     -2.540100     -0.437547
  H       0.095742     -1.077766      0.260682
  H      -7.227146     -5.298099      6.189702
  H      -8.697177     -4.367294      5.795158
  H      -8.307125     -5.833968      4.875469
  H      -6.710329     -3.204241      4.924278
  H      -7.262404     -3.039667      2.529364
  H      -8.380281     -4.415154      2.667532
  H     -10.645927     -4.032119      3.349544
  H     -12.413344     -2.510695      4.185523
  H     -11.677370      0.992374      5.434179
  H     -12.842079      0.275514      4.315737
  H     -14.809088     -0.562891      5.252938
  H     -16.077208     -1.528729      7.159394
  H     -14.908747     -2.050953      9.299314
  H     -12.464654     -1.601735      9.510285
  H     -11.202443     -0.653335      7.595687
  H      -9.447160      0.508558      4.951781
  H      -7.674850     -1.019959      4.124206
  H      -4.281399     -5.611661      7.361035
  H      -2.724182     -6.442269      7.578190
  H      -3.147143     -5.081783      8.633468
  H      -3.191825     -3.530987      6.699559
  H      -0.902720     -3.171801      6.346499
  H      -1.204992     -3.648862      8.023587
  H      -0.651891     -6.224367      8.603454
  H       1.116344     -7.923766      8.328652
  H       3.150628     -8.331470      5.366761
  H       2.794312     -8.949639      6.977514
  H       5.409655     -9.327077      5.973164
  H       7.704079     -8.689334      6.663690
  H       8.081128     -6.593550      7.966745
  H       6.133670     -5.162359      8.580448
  H       3.843153     -5.804538      7.881938
  H       2.652001     -5.791205      4.921108
  H       0.869573     -4.102716      5.185802
  N      -4.416859     -2.175921      4.773559
  H      -3.762937     -1.393058      4.701820
  H      -4.901168     -2.077255      5.669773
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.030001041634
  N      -3.249692     -3.321576      2.218313
  C      -2.935114     -4.297930      1.174907
  C      -2.661795     -5.660661      1.797082
  N      -3.650036     -5.961300      2.861107
  C      -4.958469     -6.396011      2.316622
  C      -6.065149     -6.101385      3.321762
  N      -5.866642     -4.766621      3.881379
  Mo     -4.029342     -4.018171      3.918286
  N      -2.788458     -4.876609      5.216857
  C      -2.168581     -6.143781      4.812937
  C      -3.111729     -6.895590      3.880660
  H      -1.947726     -6.788240      5.678652
  H      -1.195868     -5.973413      4.315571
  H      -3.965863     -7.269819      4.462199
  H      -2.613194     -7.756767      3.397411
  H      -7.033648     -6.187713      2.796666
  H      -6.078360     -6.875598      4.115286
  H      -5.137445     -5.808994      1.404760
  H      -4.931726     -7.466695      2.040310
  H      -2.031786     -4.013580      0.608574
  H      -3.755783     -4.372426      0.432242
  H      -1.673221     -5.637885      2.273179
  H      -2.659440     -6.459684      1.032686
  C      -3.214237     -1.561620      0.422789
  C      -2.998973     -1.910755      1.898734
  C      -1.604616     -1.431794      2.410798
  C      -0.445703     -2.277871      1.969640
  C      -0.113585     -3.432930      2.695931
  C       0.930883     -4.261633      2.296712
  C       1.697700     -3.959214      1.162612
  C       2.853046     -4.851281      0.759879
  C       3.789441     -5.182611      1.903304
  C       4.341446     -4.160885      2.690915
  C       5.204517     -4.457739      3.745859
  C       5.530642     -5.785614      4.037853
  C       4.984969     -6.810238      3.263514
  C       4.120937     -6.509105      2.206251
  C       1.377095     -2.803201      0.441324
  C       0.319407     -1.977874      0.835230
  C      -7.868231     -4.951173      5.369042
  C      -7.065499     -4.094547      4.386339
  C      -7.942200     -3.567590      3.217894
  C      -9.032643     -2.639035      3.676412
  C     -10.377968     -3.034889      3.703729
  C     -11.373650     -2.177904      4.170093
  C     -11.057695     -0.890591      4.625903
  C     -12.141725      0.036991      5.133748
  C     -12.923568     -0.538070      6.295561
  C     -14.296542     -0.790375      6.190732
  C     -15.011163     -1.332694      7.263175
  C     -14.357851     -1.630057      8.459865
  C     -12.986020     -1.382639      8.576068
  C     -12.277262     -0.844420      7.502721
  C      -9.715178     -0.493023      4.600941
  C      -8.718366     -1.351047      4.133273
  C      -3.216550     -5.453988      7.602883
  C      -2.605685     -4.454899      6.611011
  C      -1.155095     -4.024295      6.984863
  C      -0.055960     -5.050949      6.881770
  C       0.053381     -6.126123      7.776569
  C       1.055424     -7.087473      7.626969
  C       1.991672     -7.005797      6.588864
  C       3.074821     -8.041420      6.431520
  C       4.461857     -7.617304      6.884066
  C       5.563077     -8.422636      6.555397
  C       6.855278     -8.065483      6.938394
  C       7.071082     -6.889380      7.663967
  C       5.982175     -6.085412      8.003969
  C       4.688204     -6.447624      7.617440
  C       1.911978     -5.909957      5.717957
  C       0.910030     -4.952973      5.868704
  H      -4.207979     -1.890003      0.085708
  H      -2.460097     -2.019037     -0.233213
  H      -3.154222     -0.471680      0.290525
  H      -3.736720     -1.328163      2.473126
  H      -1.460434     -0.385814      2.094907
  H      -1.646933     -1.440597      3.511136
  H      -0.698411     -3.678247      3.584832
  H       1.175383     -5.145811      2.890297
  H       3.415917     -4.358465     -0.049906
  H       2.467309     -5.793757      0.336764
  H       4.078114     -3.121903      2.479149
  H       5.619776     -3.649380      4.350791
  H       6.191241     -6.021272      4.873254
  H       5.226334     -7.850398      3.490786
  H       3.691737     -7.316123      1.606822
  H       1.971704     -2.537790     -0.436764
  H       0.096342     -1.076086      0.259415
  H      -7.224431     -5.296961      6.191005
  H      -8.695231     -4.367211      5.796831
  H      -8.304884     -5.834150      4.877707
  H      -6.709599     -3.203476      4.924092
  H      -7.263317     -3.040734      2.529291
  H      -8.380241     -4.416839      2.669137
  H     -10.645590     -4.034921      3.352757
  H     -12.413344     -2.514200      4.189245
  H     -11.678580      0.989759      5.436176
  H     -12.842791      0.273339      4.316998
  H     -14.811729     -0.557742      5.255391
  H     -16.081268     -1.523395      7.161046
  H     -14.912654     -2.053434      9.298930
  H     -12.466960     -1.612262      9.508709
  H     -11.203404     -0.664152      7.594840
  H      -9.448646      0.507681      4.950895
  H      -7.675979     -1.020119      4.122839
  H      -4.278896     -5.604353      7.361711
  H      -2.721802     -6.435161      7.579492
  H      -3.143846     -5.072799      8.632695
  H      -3.188534     -3.524931      6.696633
  H      -0.898659     -3.169053      6.340688
  H      -1.200955     -3.641773      8.019084
  H      -0.651081     -6.215539      8.605703
  H       1.114013     -7.918923      8.334461
  H       3.144368     -8.339243      5.371813
  H       2.789077     -8.951830      6.984845
  H       5.401995     -9.337944      5.979430
  H       7.698675     -8.702469      6.664722
  H       8.081745     -6.602879      7.959725
  H       6.138067     -5.165163      8.570403
  H       3.845313     -5.805047      7.877019
  H       2.649733     -5.799755      4.918629
  H       0.870713     -4.107097      5.180024
  N      -4.417017     -2.173592      4.770454
  H      -3.763419     -1.390542      4.698032
  H      -4.901532     -2.074154      5.666456
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655514-KC4l/orca E -6458.030002448401
  N      -3.250050     -3.322666      2.218013
  C      -2.935922     -4.299227      1.174686
  C      -2.662356     -5.661822      1.797035
  N      -3.650155     -5.962237      2.861551
  C      -4.958794     -6.397231      2.317789
  C      -6.065004     -6.102683      3.323493
  N      -5.866551     -4.767759      3.882769
  Mo     -4.029373     -4.018898      3.918298
  N      -2.787919     -4.876854      5.216622
  C      -2.167906     -6.143978      4.812790
  C      -3.111345     -6.896231      3.881168
  H      -1.946327     -6.788033      5.678612
  H      -1.195561     -5.973544      4.314707
  H      -3.965219     -7.270369      4.463133
  H      -2.612911     -7.757463      3.397922
  H      -7.033747     -6.189416      2.798912
  H      -6.077588     -6.876727      4.117189
  H      -5.138408     -5.810278      1.406005
  H      -4.931954     -7.467925      2.041533
  H      -2.032848     -4.015042      0.607862
  H      -3.756918     -4.373859      0.432391
  H      -1.673607     -5.638951      2.272782
  H      -2.660332     -6.461018      1.032825
  C      -3.214620     -1.563132      0.422043
  C      -2.999756     -1.911836      1.898125
  C      -1.605643     -1.432309      2.410381
  C      -0.446358     -2.277890      1.969280
  C      -0.113799     -3.432952      2.695414
  C       0.931505     -4.260660      2.296389
  C       1.698635     -3.957367      1.162720
  C       2.854917     -4.848354      0.760479
  C       3.790819     -5.179648      1.904326
  C       4.340447     -4.157799      2.693467
  C       5.203478     -4.454243      3.748510
  C       5.531956     -5.781875      4.039100
  C       4.988511     -6.806589      3.263357
  C       4.124476     -6.505880      2.205958
  C       1.377397     -2.801513      0.441479
  C       0.318929     -1.977110      0.835219
  C      -7.867497     -4.952125      5.371261
  C      -7.065362     -4.095711      4.387870
  C      -7.942686     -3.569498      3.219606
  C      -9.032821     -2.640551      3.678063
  C     -10.378130     -3.036321      3.706571
  C     -11.373517     -2.178854      4.172712
  C     -11.057290     -0.891096      4.627062
  C     -12.140992      0.037276      5.134035
  C     -12.925198     -0.536887      6.294721
  C     -14.299830     -0.780234      6.190317
  C     -15.017046     -1.320862      7.261854
  C     -14.364689     -1.625613      8.457217
  C     -12.991219     -1.387288      8.572960
  C     -12.279885     -0.850672      7.500492
  C      -9.714742     -0.493656      4.601003
  C      -8.718234     -1.352147      4.133596
  C      -3.214830     -5.453099      7.603043
  C      -2.604274     -4.454495      6.610480
  C      -1.153271     -4.024367      6.983147
  C      -0.054732     -5.051650      6.880525
  C       0.054454     -6.126068      7.776259
  C       1.056047     -7.087989      7.627249
  C       1.992112     -7.007564      6.588909
  C       3.074951     -8.043648      6.432188
  C       4.462347     -7.619161      6.883295
  C       5.563329     -8.424877      6.554720
  C       6.855703     -8.067657      6.937130
  C       7.071901     -6.891092      7.661855
  C       5.983271     -6.086616      8.001496
  C       4.689136     -6.448879      7.615596
  C       1.912487     -5.912514      5.716934
  C       0.910932     -4.955078      5.866963
  H      -4.208118     -1.891864      0.084588
  H      -2.460061     -2.020424     -0.233556
  H      -3.154918     -0.473188      0.289642
  H      -3.737769     -1.329306      2.472234
  H      -1.461905     -0.386260      2.094532
  H      -1.648134     -1.441133      3.510716
  H      -0.698734     -3.678817      3.584081
  H       1.176693     -5.144846      2.889701
  H       3.418415     -4.354768     -0.048430
  H       2.470175     -5.790665      0.336082
  H       4.075343     -3.119064      2.482704
  H       5.616861     -3.645849      4.354681
  H       6.192477     -6.017328      4.874592
  H       5.231760     -7.846557      3.489509
  H       3.697136     -7.313042      1.605385
  H       1.972254     -2.535496     -0.436252
  H       0.095463     -1.075289      0.259604
  H      -7.223146     -5.297723      6.192875
  H      -8.694264     -4.368149      5.799481
  H      -8.304426     -5.835210      4.880369
  H      -6.709398     -3.204347      4.925089
  H      -7.264206     -3.043112      2.530238
  H      -8.381125     -4.419070      2.671661
  H     -10.646025     -4.036650      3.356654
  H     -12.413208     -2.515103      4.192757
  H     -11.677219      0.989523      5.437235
  H     -12.840817      0.274708      4.316512
  H     -14.814240     -0.541863      5.255990
  H     -16.088403     -1.504586      7.160061
  H     -14.921505     -2.047760      9.295568
  H     -12.472848     -1.622762      9.504524
  H     -11.204807     -0.677634      7.592157
  H      -9.447932      0.507350      4.949887
  H      -7.675847     -1.021248      4.122299
  H      -4.277399     -5.603097      7.362620
  H      -2.720454     -6.434443      7.579657
  H      -3.141342     -5.071608      8.632696
  H      -3.186823     -3.524352      6.696090
  H      -0.896736     -3.169891      6.338001
  H      -1.198588     -3.640845      8.017031
  H      -0.649878     -6.214437      8.605609
  H       1.114511     -7.918859      8.335436
  H       3.143606     -8.342946      5.372812
  H       2.789329     -8.953338      6.986750
  H       5.401887     -9.340570      5.979485
  H       7.698979     -8.704892      6.663659
  H       8.082729     -6.604712      7.957168
  H       6.139451     -5.165971      8.567207
  H       3.846299     -5.806113      7.874877
  H       2.650038     -5.803521      4.917243
  H       0.871686     -4.109838      5.177503
  N      -4.417180     -2.174224      4.770118
  H      -3.763582     -1.391172      4.697757
  H      -4.902178     -2.074460      5.665818
