122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.984849396841
  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
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.986618747553
  N      -3.578910     -3.585009      2.007555
  C      -3.154551     -4.440442      0.904721
  C      -2.797326     -5.827911      1.441202
  N      -3.728278     -6.228955      2.512643
  C      -5.027052     -6.688442      1.974967
  C      -6.125948     -6.500541      3.024789
  N      -5.948986     -5.200566      3.663493
  Mo     -4.115032     -4.509215      3.664937
  N      -2.831962     -5.323179      4.929843
  C      -2.169602     -6.508686      4.396521
  C      -3.120315     -7.217638      3.422336
  H      -1.883403     -7.226619      5.180283
  H      -1.234964     -6.242797      3.869071
  H      -3.930799     -7.665316      4.010381
  H      -2.602750     -8.014493      2.859658
  H      -7.100422     -6.589858      2.514141
  H      -6.084629     -7.323570      3.767227
  H      -5.269180     -6.046241      1.119227
  H      -4.969965     -7.736123      1.630850
  H      -2.263776     -4.050799      0.385976
  H      -3.952045     -4.527157      0.136710
  H      -1.799447     -5.764622      1.887689
  H      -2.774259     -6.573973      0.626324
  C      -3.646491     -1.634993      0.384780
  C      -3.460017     -2.153558      1.820129
  C      -2.125592     -1.634391      2.465484
  C      -0.892869     -2.355267      2.008672
  C      -0.574142     -3.593566      2.575927
  C       0.537576     -4.307245      2.143494
  C       1.393020     -3.791276      1.170268
  C       2.648689     -4.533766      0.769963
  C       3.850535     -3.833667      1.364511
  C       4.825280     -3.210214      0.604140
  C       5.896277     -2.563566      1.215621
  C       5.989280     -2.537720      2.603081
  C       5.017231     -3.160376      3.376460
  C       3.947879     -3.802086      2.753517
  C       1.088440     -2.544386      0.617136
  C      -0.046227     -1.845610      1.017301
  C      -7.963433     -5.451869      5.132304
  C      -7.154469     -4.575447      4.160959
  C      -8.076975     -4.044973      3.013607
  C      -8.972324     -2.943978      3.499604
  C     -10.299215     -3.178724      3.875930
  C     -11.094290     -2.153232      4.375987
  C     -10.589828     -0.856960      4.515454
  C     -11.460505      0.250115      5.071548
  C     -11.938680     -0.067573      6.470953
  C     -13.291280     -0.270242      6.749067
  C     -13.714746     -0.579424      8.040321
  C     -12.787122     -0.691489      9.071455
  C     -11.433783     -0.492904      8.803972
  C     -11.014972     -0.184721      7.514493
  C      -9.268101     -0.618426      4.136520
  C      -8.474024     -1.645004      3.636402
  C      -3.232319     -6.135029      7.253625
  C      -2.655926     -5.037230      6.338412
  C      -1.207924     -4.603723      6.762218
  C      -0.112182     -5.632474      6.762969
  C       0.034368     -6.557763      7.803627
  C       1.056979     -7.499204      7.787524
  C       1.978683     -7.541984      6.737853
  C       3.102984     -8.554629      6.744256
  C       4.067973     -8.283070      7.877787
  C       4.205641     -9.170019      8.946119
  C       5.083999     -8.894415      9.992155
  C       5.836546     -7.724136      9.982352
  C       5.705240     -6.830854      8.920914
  C       4.827438     -7.108963      7.879464
  C       1.857035     -6.599013      5.717444
  C       0.833035     -5.658973      5.735340
  H      -4.569168     -2.037836     -0.047665
  H      -2.807422     -1.914811     -0.259807
  H      -3.721927     -0.542747      0.395951
  H      -4.261304     -1.691063      2.425128
  H      -2.027737     -0.556700      2.281158
  H      -2.244366     -1.803164      3.544162
  H      -1.231849     -4.001069      3.344055
  H       0.763717     -5.277726      2.583935
  H       2.727962     -4.596943     -0.323025
  H       2.606878     -5.555401      1.170362
  H       4.754425     -3.229668     -0.481684
  H       6.656630     -2.079403      0.606883
  H       6.825799     -2.033018      3.080418
  H       5.086345     -3.143122      4.461698
  H       3.178889     -4.284727      3.336185
  H       1.749016     -2.118297     -0.136445
  H      -0.265006     -0.876384      0.571390
  H      -7.309890     -5.821632      5.930746
  H      -8.771137     -4.866270      5.583385
  H      -8.404979     -6.312367      4.617846
  H      -6.821103     -3.686299      4.721837
  H      -7.413911     -3.668973      2.222502
  H      -8.675394     -4.870718      2.608690
  H     -10.715473     -4.179868      3.773765
  H     -12.123676     -2.359431      4.665508
  H     -10.886310      1.185753      5.087062
  H     -12.328596      0.397416      4.415127
  H     -14.023712     -0.182851      5.947820
  H     -14.773320     -0.733060      8.240558
  H     -13.116226     -0.932311     10.080038
  H     -10.702418     -0.579453      9.605179
  H      -9.956450     -0.034746      7.308163
  H      -8.855769      0.385466      4.230031
  H      -7.447731     -1.438411      3.333865
  H      -4.260551     -6.349381      6.941107
  H      -2.652569     -7.061220      7.197217
  H      -3.244316     -5.798474      8.296173
  H      -3.261628     -4.131788      6.523118
  H      -0.921468     -3.788644      6.084480
  H      -1.296912     -4.188495      7.775874
  H      -0.651067     -6.530881      8.648093
  H       1.151519     -8.206768      8.609994
  H       3.641170     -8.504149      5.788767
  H       2.689002     -9.565823      6.849950
  H       3.622492    -10.089613      8.960559
  H       5.180682     -9.597111     10.817419
  H       6.523748     -7.507612     10.797392
  H       6.290136     -5.913247      8.905844
  H       4.724113     -6.406334      7.054147
  H       2.579383     -6.594533      4.901694
  H       0.766396     -4.919664      4.940229
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.991302103441
  N      -3.549951     -3.603894      2.069672
  C      -3.132444     -4.442533      0.935002
  C      -2.799649     -5.844056      1.441808
  N      -3.757687     -6.261519      2.509536
  C      -5.074113     -6.703339      1.944117
  C      -6.181641     -6.528650      2.985078
  N      -5.993748     -5.231228      3.657228
  Mo     -4.145163     -4.558076      3.702134
  N      -2.881593     -5.418259      4.970433
  C      -2.213843     -6.606260      4.417147
  C      -3.160189     -7.284259      3.418396
  H      -1.947644     -7.348064      5.190312
  H      -1.263650     -6.341975      3.913501
  H      -3.985986     -7.740870      3.984209
  H      -2.647041     -8.072903      2.836212
  H      -7.151990     -6.600738      2.455886
  H      -6.161925     -7.370585      3.709168
  H      -5.296344     -6.042232      1.092545
  H      -5.016722     -7.745762      1.577555
  H      -2.227955     -4.057394      0.431414
  H      -3.923398     -4.494799      0.155309
  H      -1.800107     -5.812771      1.899294
  H      -2.783176     -6.577094      0.611308
  C      -3.599163     -1.619909      0.501381
  C      -3.413964     -2.152656      1.928884
  C      -2.077282     -1.639424      2.582826
  C      -0.827789     -2.345565      2.127599
  C      -0.461466     -3.564644      2.725171
  C       0.645488     -4.283035      2.267292
  C       1.456293     -3.792254      1.236554
  C       2.689059     -4.560745      0.801508
  C       3.954004     -3.877960      1.302234
  C       4.901698     -3.303316      0.457141
  C       6.035687     -2.668151      0.981734
  C       6.223343     -2.608271      2.366023
  C       5.281443     -3.183426      3.225303
  C       4.149804     -3.812690      2.691262
  C       1.119635     -2.554199      0.663995
  C      -0.009427     -1.848951      1.095798
  C      -8.022423     -5.461046      5.118914
  C      -7.202658     -4.582900      4.159308
  C      -8.108245     -4.020033      3.012537
  C      -9.011184     -2.915190      3.493318
  C     -10.353881     -3.145701      3.843336
  C     -11.157974     -2.117157      4.342639
  C     -10.649521     -0.817729      4.506900
  C     -11.525771      0.294053      5.059081
  C     -12.048221     -0.009374      6.451626
  C     -13.417934     -0.190167      6.693691
  C     -13.887242     -0.489893      7.980024
  C     -12.987935     -0.612702      9.043908
  C     -11.616904     -0.433931      8.813522
  C     -11.153654     -0.136676      7.528960
  C      -9.312719     -0.582446      4.153340
  C      -8.508243     -1.613012      3.655098
  C      -3.310786     -6.283595      7.275147
  C      -2.746411     -5.149582      6.400638
  C      -1.326263     -4.674903      6.855867
  C      -0.177073     -5.650363      6.824624
  C       0.008077     -6.632257      7.816405
  C       1.083892     -7.522820      7.758480
  C       2.022203     -7.459424      6.713783
  C       3.202195     -8.413979      6.671190
  C       4.165994     -8.184483      7.822749
  C       4.343631     -9.144954      8.828992
  C       5.219200     -8.912134      9.898278
  C       5.931279     -7.711001      9.973415
  C       5.761997     -6.744191      8.972973
  C       4.886191     -6.980040      7.909911
  C       1.857601     -6.462827      5.741844
  C       0.780252     -5.573933      5.802035
  H      -4.529195     -2.012792      0.058004
  H      -2.756948     -1.897808     -0.153479
  H      -3.667069     -0.520766      0.523658
  H      -4.216401     -1.693681      2.541433
  H      -1.983866     -0.553660      2.403388
  H      -2.200755     -1.807879      3.666984
  H      -1.078532     -3.958781      3.539022
  H       0.898109     -5.247180      2.724738
  H       2.707748     -4.665757     -0.295512
  H       2.642628     -5.574536      1.233980
  H       4.756797     -3.351413     -0.628166
  H       6.771829     -2.220882      0.306525
  H       7.109792     -2.112723      2.774573
  H       5.424535     -3.139231      4.309604
  H       3.398620     -4.258617      3.345601
  H       1.747346     -2.141436     -0.134307
  H      -0.261403     -0.891945      0.624331
  H      -7.374569     -5.851882      5.921618
  H      -8.833017     -4.873265      5.578695
  H      -8.475542     -6.316183      4.589258
  H      -6.854713     -3.701974      4.734776
  H      -7.431197     -3.638445      2.229897
  H      -8.708640     -4.839934      2.583067
  H     -10.775042     -4.150247      3.721000
  H     -12.199664     -2.324394      4.613662
  H     -10.940297      1.228371      5.084827
  H     -12.381467      0.458360      4.382341
  H     -14.128036     -0.093881      5.864365
  H     -14.960107     -0.627534      8.150055
  H     -13.352007     -0.846216     10.049414
  H     -10.905776     -0.528415      9.640808
  H     -10.079887     -0.005558      7.351996
  H      -8.896143      0.425281      4.266310
  H      -7.467919     -1.405483      3.375789
  H      -4.332560     -6.522285      6.938624
  H      -2.700854     -7.198796      7.209736
  H      -3.351143     -5.976129      8.333685
  H      -3.379469     -4.259218      6.592773
  H      -1.069297     -3.817551      6.211615
  H      -1.446334     -4.296973      7.887234
  H      -0.693420     -6.691840      8.655670
  H       1.208021     -8.274640      8.546501
  H       3.737004     -8.279183      5.716363
  H       2.838025     -9.454174      6.706505
  H       3.790990    -10.089899      8.775311
  H       5.345348     -9.673559     10.674918
  H       6.616767     -7.526957     10.806677
  H       6.315682     -5.800865      9.023206
  H       4.752289     -6.217580      7.133722
  H       2.589046     -6.376150      4.929176
  H       0.679822     -4.790614      5.044063
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.992896625146
  N      -3.527936     -3.588679      2.155404
  C      -3.127658     -4.435797      1.025416
  C      -2.817699     -5.839193      1.535542
  N      -3.781463     -6.238535      2.601737
  C      -5.096981     -6.673574      2.033794
  C      -6.207937     -6.481064      3.063884
  N      -6.013312     -5.181930      3.725479
  Mo     -4.157929     -4.525061      3.786479
  N      -2.909193     -5.399535      5.061555
  C      -2.250411     -6.590946      4.514986
  C      -3.196557     -7.261743      3.516484
  H      -1.997118     -7.332179      5.292322
  H      -1.293983     -6.337038      4.019523
  H      -4.029914     -7.711499      4.073915
  H      -2.690009     -8.052593      2.933700
  H      -7.173497     -6.547707      2.527750
  H      -6.203944     -7.316532      3.793597
  H      -5.301687     -6.019944      1.173959
  H      -5.040634     -7.718131      1.677189
  H      -2.215277     -4.066117      0.525104
  H      -3.916185     -4.474363      0.244580
  H      -1.821911     -5.828918      1.997010
  H      -2.814266     -6.576498      0.710846
  C      -3.488945     -1.641899      0.563171
  C      -3.340165     -2.146562      2.002814
  C      -1.998966     -1.659218      2.655195
  C      -0.770103     -2.401116      2.213574
  C      -0.460576     -3.636818      2.803600
  C       0.630983     -4.386265      2.366580
  C       1.484195     -3.908692      1.365042
  C       2.716091     -4.694532      0.964420
  C       3.985143     -4.097366      1.551933
  C       4.978070     -3.524222      0.751862
  C       6.125085     -2.964741      1.327256
  C       6.289085     -2.977603      2.713689
  C       5.304735     -3.552248      3.525319
  C       4.160654     -4.103851      2.947168
  C       1.198707     -2.658108      0.796259
  C       0.082007     -1.924968      1.203821
  C      -8.039087     -5.389556      5.185991
  C      -7.221866     -4.527463      4.213518
  C      -8.116907     -3.989266      3.051404
  C      -9.047862     -2.896721      3.498750
  C     -10.388939     -3.150972      3.827633
  C     -11.221859     -2.136399      4.298727
  C     -10.745793     -0.826282      4.452772
  C     -11.655767      0.270814      4.970395
  C     -12.195006     -0.017994      6.356740
  C     -13.562637     -0.223443      6.575598
  C     -14.049888     -0.508507      7.855641
  C     -13.170804     -0.590643      8.937033
  C     -11.801993     -0.385782      8.730231
  C     -11.320681     -0.104334      7.451481
  C      -9.410218     -0.566721      4.120465
  C      -8.575952     -1.584261      3.652226
  C      -3.279388     -6.302355      7.360297
  C      -2.775365     -5.141008      6.489605
  C      -1.369491     -4.620139      6.917660
  C      -0.195596     -5.553220      6.780372
  C       0.052623     -6.590712      7.695582
  C       1.148970     -7.439580      7.542682
  C       2.042036     -7.283413      6.471607
  C       3.245627     -8.193530      6.327725
  C       4.255625     -7.998764      7.441922
  C       4.503765     -9.006584      8.381618
  C       5.421396     -8.810093      9.419052
  C       6.106665     -7.598668      9.527724
  C       5.868020     -6.585104      8.592833
  C       4.949531     -6.784494      7.562003
  C       1.810016     -6.238257      5.569806
  C       0.714352     -5.387420      5.726246
  H      -4.425373     -2.009118      0.117656
  H      -2.652353     -1.965659     -0.073862
  H      -3.514413     -0.542488      0.556505
  H      -4.132496     -1.654238      2.599284
  H      -1.884915     -0.579073      2.463990
  H      -2.123861     -1.808153      3.740382
  H      -1.106167     -4.015908      3.600450
  H       0.840689     -5.358471      2.823602
  H       2.794049     -4.741573     -0.132522
  H       2.608238     -5.727318      1.331105
  H       4.855030     -3.514942     -0.334928
  H       6.891237     -2.519543      0.689090
  H       7.185041     -2.541986      3.161580
  H       5.427792     -3.565559      4.610519
  H       3.380495     -4.543487      3.577208
  H       1.860770     -2.254538      0.025125
  H      -0.126528     -0.957294      0.739100
  H      -7.395769     -5.758119      5.999301
  H      -8.857368     -4.802168      5.627612
  H      -8.481730     -6.257555      4.673016
  H      -6.874926     -3.637939      4.772686
  H      -7.435152     -3.607841      2.274716
  H      -8.695456     -4.821946      2.620485
  H     -10.784839     -4.163530      3.711511
  H     -12.260158     -2.362913      4.555761
  H     -11.095140      1.218760      4.985085
  H     -12.502772      0.404770      4.278650
  H     -14.255883     -0.158428      5.732613
  H     -15.120005     -0.666299      8.006812
  H     -13.548454     -0.812510      9.937135
  H     -11.107298     -0.447651      9.570765
  H     -10.249291      0.044677      7.292863
  H      -9.019185      0.449035      4.226543
  H      -7.537410     -1.358559      3.392370
  H      -4.297796     -6.574226      7.046606
  H      -2.640143     -7.192641      7.270422
  H      -3.304312     -6.012192      8.421924
  H      -3.438570     -4.278429      6.696891
  H      -1.173178     -3.722279      6.310949
  H      -1.460637     -4.295908      7.968665
  H      -0.614841     -6.726912      8.550180
  H       1.325321     -8.231341      8.276016
  H       3.728515     -7.994106      5.358326
  H       2.916776     -9.244544      6.321039
  H       3.972509     -9.958724      8.300117
  H       5.601386     -9.607531     10.143338
  H       6.824305     -7.442933     10.335663
  H       6.400253     -5.634478      8.669495
  H       4.760634     -5.985917      6.839351
  H       2.503882     -6.081768      4.738294
  H       0.563469     -4.565599      5.021758
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.993521490748
  N      -3.465310     -3.561334      2.119920
  C      -3.076467     -4.430822      1.007516
  C      -2.764124     -5.824041      1.542906
  N      -3.724388     -6.198406      2.619595
  C      -5.041620     -6.637856      2.064292
  C      -6.143888     -6.427635      3.096268
  N      -5.942877     -5.122232      3.738007
  Mo     -4.085408     -4.462981      3.778067
  N      -2.832695     -5.329075      5.059523
  C      -2.198040     -6.541723      4.539228
  C      -3.150635     -7.211690      3.552521
  H      -1.960430     -7.271511      5.330775
  H      -1.234943     -6.315289      4.045594
  H      -3.992199     -7.643329      4.109289
  H      -2.657555     -8.013935      2.975611
  H      -7.111632     -6.499742      2.567394
  H      -6.139395     -7.251909      3.836647
  H      -5.239655     -6.000195      1.192749
  H      -4.982590     -7.687043      1.725741
  H      -2.169456     -4.069412      0.493008
  H      -3.870260     -4.485484      0.235336
  H      -1.767931     -5.817982      2.000061
  H      -2.774355     -6.579018      0.736545
  C      -3.496213     -1.674496      0.461057
  C      -3.316816     -2.122012      1.914959
  C      -1.988399     -1.569506      2.517425
  C      -0.763384     -2.297166      2.056166
  C      -0.412593     -3.516649      2.650327
  C       0.687024     -4.242625      2.196403
  C       1.499583     -3.757041      1.165922
  C       2.749329     -4.501031      0.749980
  C       4.014582     -3.903359      1.335860
  C       4.980624     -3.309686      0.513982
  C       6.136913     -2.747065      1.061564
  C       6.343629     -2.772847      2.439542
  C       5.387033     -3.365544      3.270381
  C       4.233824     -3.918007      2.724149
  C       1.164879     -2.526855      0.587629
  C       0.043507     -1.819651      1.014286
  C      -7.929587     -5.326018      5.242162
  C      -7.147862     -4.473037      4.237267
  C      -8.065535     -3.969117      3.083712
  C      -9.027510     -2.904838      3.525508
  C     -10.353034     -3.204001      3.868677
  C     -11.215812     -2.219431      4.340321
  C     -10.787325     -0.893906      4.478569
  C     -11.730352      0.170759      4.995189
  C     -12.241747     -0.117745      6.389043
  C     -13.596810     -0.367254      6.624181
  C     -14.060933     -0.650118      7.910269
  C     -13.170974     -0.684942      8.982103
  C     -11.814601     -0.435224      8.759302
  C     -11.356145     -0.157122      7.474250
  C      -9.467530     -0.588883      4.131214
  C      -8.602244     -1.577322      3.664486
  C      -3.235780     -6.141918      7.388325
  C      -2.696250     -5.030100      6.480030
  C      -1.279705     -4.547893      6.904510
  C      -0.171789     -5.563370      6.838213
  C      -0.015687     -6.554951      7.818912
  C       1.012348     -7.489872      7.741977
  C       1.920589     -7.478205      6.676332
  C       3.051274     -8.481259      6.612215
  C       4.080781     -8.273620      7.701534
  C       4.255836     -9.215047      8.719824
  C       5.193554     -9.007641      9.733259
  C       5.973476     -7.852597      9.737896
  C       5.809035     -6.906394      8.723236
  C       4.869556     -7.115607      7.717039
  C       1.774105     -6.487544      5.701785
  C       0.752984     -5.542296      5.787570
  H      -4.426096     -2.078972      0.041340
  H      -2.662272     -1.999722     -0.174273
  H      -3.547205     -0.578678      0.410555
  H      -4.114963     -1.636372      2.505681
  H      -1.914983     -0.494912      2.289393
  H      -2.075710     -1.678685      3.609294
  H      -1.024578     -3.898281      3.470361
  H       0.939698     -5.193385      2.669946
  H       2.830459     -4.518742     -0.346305
  H       2.658176     -5.544697      1.084834
  H       4.826752     -3.290036     -0.566041
  H       6.877904     -2.288737      0.407338
  H       7.245883     -2.335529      2.866093
  H       5.540585     -3.388555      4.349172
  H       3.479541     -4.363042      3.379355
  H       1.795567     -2.115221     -0.201592
  H      -0.200754     -0.865730      0.544597
  H      -7.267926     -5.664445      6.050349
  H      -8.752027     -4.748952      5.685024
  H      -8.364030     -6.211762      4.757683
  H      -6.797923     -3.571231      4.770988
  H      -7.403752     -3.577200      2.296893
  H      -8.621692     -4.820390      2.663448
  H     -10.711104     -4.229083      3.764907
  H     -12.239164     -2.481875      4.611480
  H     -11.208496      1.139171      4.986768
  H     -12.589798      0.267097      4.314790
  H     -14.297456     -0.338353      5.788693
  H     -15.120827     -0.842892      8.073441
  H     -13.530115     -0.904813      9.986573
  H     -11.112079     -0.459269      9.591779
  H     -10.294560      0.024821      7.303267
  H      -9.114343      0.438996      4.225826
  H      -7.576767     -1.316681      3.397423
  H      -4.262210     -6.391654      7.090007
  H      -2.628607     -7.053877      7.329377
  H      -3.245466     -5.818932      8.438325
  H      -3.335962     -4.143283      6.647014
  H      -1.025180     -3.693267      6.261030
  H      -1.366128     -4.165166      7.934731
  H      -0.700580     -6.584124      8.666575
  H       1.121096     -8.237054      8.529382
  H       3.538936     -8.402687      5.629304
  H       2.648462     -9.501847      6.690718
  H       3.650248    -10.122262      8.718323
  H       5.314967     -9.752269     10.519355
  H       6.706624     -7.688707     10.526476
  H       6.415735     -6.001438      8.718084
  H       4.738731     -6.368920      6.932684
  H       2.478695     -6.448688      4.869852
  H       0.668697     -4.770721      5.023090
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.994516590498
  N      -3.426956     -3.543136      2.139921
  C      -3.046997     -4.412649      1.021711
  C      -2.763599     -5.814296      1.548663
  N      -3.738573     -6.179823      2.617214
  C      -5.061373     -6.595756      2.050526
  C      -6.166598     -6.373757      3.077538
  N      -5.948528     -5.074166      3.729103
  Mo     -4.079420     -4.446746      3.786213
  N      -2.846982     -5.342003      5.068881
  C      -2.225617     -6.560545      4.541307
  C      -3.183161     -7.210080      3.545132
  H      -2.002604     -7.300588      5.328144
  H      -1.256129     -6.344629      4.054528
  H      -4.034053     -7.635862      4.093774
  H      -2.698181     -8.014160      2.962221
  H      -7.132990     -6.427267      2.542421
  H      -6.179829     -7.203242      3.813262
  H      -5.244011     -5.950011      1.180374
  H      -5.015770     -7.644690      1.706154
  H      -2.130243     -4.065031      0.514732
  H      -3.837630     -4.447987      0.244022
  H      -1.770365     -5.829809      2.014061
  H      -2.782056     -6.564541      0.736647
  C      -3.445791     -1.627384      0.503388
  C      -3.261318     -2.101376      1.949874
  C      -1.918247     -1.583440      2.557141
  C      -0.701586     -2.327987      2.092958
  C      -0.360301     -3.547806      2.695834
  C       0.727880     -4.292059      2.240886
  C       1.531988     -3.832865      1.190592
  C       2.755911     -4.610040      0.756904
  C       4.042184     -4.032387      1.313953
  C       5.007733     -3.467208      0.473445
  C       6.185297     -2.925241      0.998547
  C       6.411858     -2.943404      2.374756
  C       5.453252     -3.505357      3.224894
  C       4.279857     -4.040149      2.697999
  C       1.206999     -2.603504      0.601126
  C       0.104085     -1.870175      1.039043
  C      -7.941911     -5.255839      5.230472
  C      -7.146226     -4.407750      4.231696
  C      -8.055396     -3.882665      3.080469
  C      -9.033826     -2.838402      3.537691
  C     -10.364593     -3.157634      3.848244
  C     -11.246837     -2.190984      4.326330
  C     -10.832148     -0.864351      4.507394
  C     -11.794794      0.181255      5.030365
  C     -12.337309     -0.145530      6.405170
  C     -13.697929     -0.406654      6.602704
  C     -14.191120     -0.724230      7.871607
  C     -13.325052     -0.783385      8.963800
  C     -11.963313     -0.523716      8.778479
  C     -11.475918     -0.210551      7.510497
  C      -9.506334     -0.540425      4.196045
  C      -8.622617     -1.510260      3.719911
  C      -3.285762     -6.181524      7.382397
  C      -2.730463     -5.058233      6.496849
  C      -1.321052     -4.567219      6.949507
  C      -0.184159     -5.551184      6.861548
  C      -0.004449     -6.569696      7.812591
  C       1.047945     -7.477289      7.708790
  C       1.963470     -7.404538      6.649633
  C       3.121059     -8.375654      6.557439
  C       4.142183     -8.175956      7.657745
  C       4.336605     -9.143894      8.649514
  C       5.267302     -8.944703      9.673307
  C       6.019629     -7.770466      9.716063
  C       5.834675     -6.796944      8.729176
  C       4.902889     -6.998639      7.712107
  C       1.799102     -6.380751      5.710950
  C       0.750342     -5.466908      5.821104
  H      -4.388014     -2.007615      0.084162
  H      -2.622528     -1.957555     -0.145493
  H      -3.476491     -0.528854      0.469884
  H      -4.049316     -1.611513      2.552861
  H      -1.823931     -0.507790      2.337838
  H      -2.008553     -1.699047      3.649331
  H      -0.973031     -3.916786      3.522135
  H       0.969392     -5.244958      2.719215
  H       2.816855     -4.638340     -0.341480
  H       2.650274     -5.650601      1.102509
  H       4.837160     -3.454126     -0.605516
  H       6.927401     -2.488657      0.327898
  H       7.330803     -2.521967      2.785021
  H       5.621855     -3.522623      4.303190
  H       3.526115     -4.463523      3.365618
  H       1.830640     -2.213112     -0.206764
  H      -0.133660     -0.917268      0.559896
  H      -7.286542     -5.604363      6.041645
  H      -8.761827     -4.671790      5.672334
  H      -8.384081     -6.136830      4.740724
  H      -6.782128     -3.513400      4.771228
  H      -7.387561     -3.464911      2.310828
  H      -8.599422     -4.728523      2.631116
  H     -10.712165     -4.184191      3.709654
  H     -12.275315     -2.468972      4.568781
  H     -11.279113      1.154014      5.058538
  H     -12.639966      0.290459      4.332275
  H     -14.380154     -0.358714      5.750641
  H     -15.255485     -0.925305      8.005355
  H     -13.706927     -1.030577      9.955481
  H     -11.278821     -0.566929      9.627503
  H     -10.409516     -0.020234      7.368797
  H      -9.163533      0.489256      4.324288
  H      -7.593003     -1.233279      3.478655
  H      -4.310743     -6.423763      7.067837
  H      -2.681272     -7.096415      7.318672
  H      -3.307743     -5.873343      8.438214
  H      -3.378779     -4.175918      6.663026
  H      -1.079055     -3.686993      6.334686
  H      -1.422150     -4.217314      7.990940
  H      -0.692460     -6.644504      8.656877
  H       1.171174     -8.250072      8.471521
  H       3.609779     -8.252884      5.578236
  H       2.744805     -9.409532      6.601747
  H       3.751946    -10.066304      8.618167
  H       5.404546     -9.710974     10.438266
  H       6.747454     -7.612575     10.513336
  H       6.420062     -5.876140      8.753860
  H       4.756381     -6.230518      6.948913
  H       2.510108     -6.292892      4.885485
  H       0.652409     -4.669103      5.083129
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.994938944309
  N      -3.342405     -3.493532      2.152805
  C      -2.979396     -4.386176      1.047082
  C      -2.736616     -5.786799      1.593478
  N      -3.730924     -6.114864      2.657063
  C      -5.057650     -6.509654      2.081202
  C      -6.167121     -6.249823      3.093789
  N      -5.927730     -4.946445      3.731050
  Mo     -4.044382     -4.359459      3.800851
  N      -2.842958     -5.268082      5.104781
  C      -2.241824     -6.505495      4.598017
  C      -3.203998     -7.147276      3.601524
  H      -2.040994     -7.240384      5.396201
  H      -1.262669     -6.315855      4.118596
  H      -4.068576     -7.552318      4.145129
  H      -2.730370     -7.965684      3.028357
  H      -7.130174     -6.290218      2.550902
  H      -6.204551     -7.069886      3.839898
  H      -5.215282     -5.872380      1.199515
  H      -5.029013     -7.564398      1.751715
  H      -2.050093     -4.068922      0.542395
  H      -3.765958     -4.410520      0.264169
  H      -1.749431     -5.823361      2.071108
  H      -2.767580     -6.548080      0.791564
  C      -3.329797     -1.595095      0.493976
  C      -3.145085     -2.057537      1.944393
  C      -1.782988     -1.571260      2.539170
  C      -0.586311     -2.356956      2.086613
  C      -0.274483     -3.571704      2.717033
  C       0.789849     -4.357581      2.274936
  C       1.596864     -3.949294      1.205479
  C       2.788923     -4.776153      0.774744
  C       4.096678     -4.250804      1.331392
  C       5.082094     -3.726295      0.487090
  C       6.283707     -3.233362      1.006368
  C       6.515853     -3.260184      2.382217
  C       5.536842     -3.780396      3.235882
  C       4.339728     -4.268136      2.713445
  C       1.301500     -2.725981      0.586696
  C       0.225416     -1.947361      1.016857
  C      -7.913225     -5.097597      5.244991
  C      -7.114882     -4.260893      4.238901
  C      -8.021728     -3.727638      3.091117
  C      -9.046268     -2.734809      3.563521
  C     -10.374132     -3.111510      3.821830
  C     -11.303994     -2.195502      4.311076
  C     -10.941288     -0.863475      4.558280
  C     -11.953997      0.126907      5.094682
  C     -12.522759     -0.272525      6.439810
  C     -13.880454     -0.581473      6.588743
  C     -14.398006     -0.965100      7.830153
  C     -13.559760     -1.043630      8.943538
  C     -12.201278     -0.737580      8.806700
  C     -11.689427     -0.358424      7.565887
  C      -9.618370     -0.482733      4.300478
  C      -8.687340     -1.401712      3.811387
  C      -3.317762     -6.081648      7.421341
  C      -2.747217     -4.969348      6.531975
  C      -1.341165     -4.477731      6.993754
  C      -0.199275     -5.452714      6.875960
  C      -0.012034     -6.498063      7.796775
  C       1.037677     -7.404993      7.656538
  C       1.944552     -7.302751      6.591202
  C       3.099318     -8.273101      6.459955
  C       4.144587     -8.089301      7.540782
  C       4.353394     -9.068110      8.520045
  C       5.307278     -8.884591      9.526175
  C       6.068355     -7.715026      9.564035
  C       5.868688     -6.730487      8.590245
  C       4.914050     -6.916731      7.590538
  C       1.774606     -6.249986      5.684999
  C       0.726805     -5.338966      5.830111
  H      -4.288625     -1.949200      0.087747
  H      -2.523817     -1.959346     -0.159755
  H      -3.324776     -0.496092      0.446074
  H      -3.917454     -1.542337      2.547455
  H      -1.658865     -0.501852      2.301673
  H      -1.871880     -1.663388      3.634100
  H      -0.896383     -3.907278      3.550909
  H       1.003862     -5.308140      2.772421
  H       2.852783     -4.803138     -0.323929
  H       2.642173     -5.814302      1.115117
  H       4.906660     -3.706678     -0.591702
  H       7.040626     -2.828070      0.331199
  H       7.453580     -2.877354      2.789525
  H       5.708959     -3.805271      4.314287
  H       3.573757     -4.660595      3.386368
  H       1.926413     -2.376729     -0.239955
  H       0.010454     -0.999932      0.514823
  H      -7.257368     -5.444476      6.057492
  H      -8.730838     -4.508124      5.685177
  H      -8.361144     -5.980591      4.762309
  H      -6.734199     -3.369288      4.772836
  H      -7.355366     -3.262373      2.347101
  H      -8.528539     -4.575706      2.602777
  H     -10.680902     -4.143821      3.632264
  H     -12.329328     -2.518883      4.510760
  H     -11.474016      1.115667      5.174797
  H     -12.783755      0.236702      4.377442
  H     -14.540834     -0.518581      5.719593
  H     -15.459765     -1.202834      7.925685
  H     -13.960629     -1.342409      9.914218
  H     -11.538211     -0.795771      9.672733
  H     -10.624923     -0.131577      7.462106
  H      -9.315510      0.552420      4.481468
  H      -7.660881     -1.079208      3.613227
  H      -4.344950     -6.315653      7.105474
  H      -2.723288     -7.004679      7.366546
  H      -3.339876     -5.767425      8.476096
  H      -3.397689     -4.084234      6.679587
  H      -1.106723     -3.582557      6.397093
  H      -1.439314     -4.150511      8.043221
  H      -0.694207     -6.597522      8.644421
  H       1.165116     -8.201314      8.395227
  H       3.566745     -8.137865      5.471355
  H       2.723767     -9.308034      6.497672
  H       3.761427     -9.986886      8.491894
  H       5.455665     -9.659676     10.281276
  H       6.814572     -7.569319     10.347648
  H       6.460938     -5.813001      8.611259
  H       4.756693     -6.139724      6.837394
  H       2.479196     -6.138580      4.855330
  H       0.624625     -4.519262      5.115699
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.995106371484
  N      -3.303163     -3.460360      2.123043
  C      -2.954690     -4.362174      1.021314
  C      -2.723332     -5.761757      1.575245
  N      -3.718713     -6.074717      2.642372
  C      -5.049200     -6.461921      2.070996
  C      -6.154192     -6.187151      3.084151
  N      -5.903747     -4.882022      3.712168
  Mo     -4.014787     -4.310252      3.775724
  N      -2.819099     -5.223579      5.081895
  C      -2.229894     -6.469073      4.582750
  C      -3.198698     -7.107347      3.590739
  H      -2.034526     -7.201127      5.384861
  H      -1.249567     -6.291047      4.101715
  H      -4.065667     -7.503747      4.136713
  H      -2.732797     -7.931413      3.019480
  H      -7.119006     -6.223837      2.544331
  H      -6.195717     -7.002607      3.835212
  H      -5.202126     -5.828904      1.185617
  H      -5.029053     -7.518781      1.748086
  H      -2.025278     -4.056043      0.509799
  H      -3.745761     -4.383936      0.242888
  H      -1.735794     -5.804909      2.051443
  H      -2.763768     -6.527700      0.778411
  C      -3.310317     -1.578373      0.446620
  C      -3.108349     -2.026703      1.898828
  C      -1.739209     -1.535387      2.472666
  C      -0.552507     -2.341630      2.031234
  C      -0.244835     -3.540654      2.692210
  C       0.806700     -4.349048      2.261047
  C       1.605332     -3.978135      1.172021
  C       2.783140     -4.828287      0.748561
  C       4.099166     -4.321941      1.303321
  C       5.092738     -3.819782      0.454682
  C       6.302846     -3.343848      0.968771
  C       6.536573     -3.365362      2.344474
  C       5.550019     -3.863326      3.202080
  C       4.344052     -4.334341      2.684377
  C       1.314875     -2.769706      0.523001
  C       0.251067     -1.969086      0.942487
  C      -7.872271     -5.027393      5.248439
  C      -7.083137     -4.192673      4.233646
  C      -7.996809     -3.654523      3.094805
  C      -9.040686     -2.689058      3.581235
  C     -10.364934     -3.091505      3.818070
  C     -11.312420     -2.201983      4.321512
  C     -10.972062     -0.871190      4.604351
  C     -12.002863      0.089452      5.158934
  C     -12.569669     -0.351632      6.491649
  C     -13.923428     -0.681944      6.629150
  C     -14.438540     -1.104219      7.858699
  C     -13.601854     -1.200638      8.971668
  C     -12.247413     -0.873724      8.846156
  C     -11.737925     -0.455862      7.617074
  C      -9.653458     -0.464635      4.366550
  C      -8.704629     -1.357320      3.863908
  C      -3.322756     -6.021435      7.398183
  C      -2.734661     -4.918602      6.508635
  C      -1.330728     -4.435294      6.986224
  C      -0.196084     -5.419795      6.880347
  C      -0.035849     -6.471637      7.798501
  C       1.004702     -7.390454      7.670366
  C       1.930604     -7.292611      6.621443
  C       3.076855     -8.274496      6.505158
  C       4.115912     -8.090364      7.591818
  C       4.302862     -9.058509      8.585828
  C       5.249916     -8.874164      9.597863
  C       6.026122     -7.714538      9.627008
  C       5.848430     -6.740834      8.638584
  C       4.900520     -6.927826      7.632828
  C       1.789159     -6.231891      5.719955
  C       0.749366     -5.309957      5.851996
  H      -4.276848     -1.930433      0.057718
  H      -2.516219     -1.955037     -0.214398
  H      -3.298782     -0.480183      0.386388
  H      -3.874064     -1.506421      2.505568
  H      -1.608450     -0.472824      2.209341
  H      -1.820653     -1.599547      3.569820
  H      -0.863897     -3.848736      3.538274
  H       1.015535     -5.288211      2.781317
  H       2.848903     -4.861024     -0.349670
  H       2.618424     -5.862335      1.092674
  H       4.915776     -3.804034     -0.623761
  H       7.065213     -2.955959      0.289824
  H       7.480839     -2.996021      2.748530
  H       5.722915     -3.884505      4.280275
  H       3.573886     -4.709546      3.362167
  H       1.932445     -2.450611     -0.320923
  H       0.039217     -1.034340      0.416388
  H      -7.207819     -5.375069      6.053377
  H      -8.684490     -4.437778      5.697380
  H      -8.326650     -5.909986      4.771509
  H      -6.691786     -3.303072      4.762902
  H      -7.336555     -3.163382      2.362179
  H      -8.485572     -4.501834      2.587509
  H     -10.654018     -4.123699      3.602651
  H     -12.333860     -2.545840      4.505041
  H     -11.539651      1.083658      5.264660
  H     -12.831444      0.203326      4.441113
  H     -14.582307     -0.605664      5.760208
  H     -15.497069     -1.358294      7.945209
  H     -14.000776     -1.529527      9.933129
  H     -11.585608     -0.945842      9.711830
  H     -10.676453     -0.212656      7.522011
  H      -9.367657      0.570020      4.575071
  H      -7.681859     -1.014265      3.683337
  H      -4.350766     -6.245063      7.078006
  H      -2.739246     -6.951706      7.350504
  H      -3.346903     -5.703444      8.451592
  H      -3.382122     -4.029260      6.643195
  H      -1.083367     -3.540133      6.395016
  H      -1.437714     -4.110549      8.035426
  H      -0.732794     -6.567435      8.634208
  H       1.109919     -8.192399      8.406140
  H       3.552262     -8.152164      5.518846
  H       2.691766     -9.305458      6.548988
  H       3.698737     -9.969265      8.564516
  H       5.381097     -9.640799     10.364380
  H       6.767166     -7.568318     10.415127
  H       6.452563     -5.831254      8.652808
  H       4.760389     -6.158986      6.868293
  H       2.509964     -6.122820      4.904413
  H       0.671402     -4.483756      5.142519
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.995225956173
  N      -3.260952     -3.456759      2.153135
  C      -2.921061     -4.363930      1.055237
  C      -2.706352     -5.764242      1.614783
  N      -3.711500     -6.065404      2.675957
  C      -5.040465     -6.443871      2.097657
  C      -6.149922     -6.155358      3.102084
  N      -5.893727     -4.849118      3.723102
  Mo     -3.999631     -4.294653      3.799371
  N      -2.822016     -5.216469      5.114607
  C      -2.238092     -6.466622      4.625242
  C      -3.205157     -7.100507      3.628776
  H      -2.051641     -7.196789      5.431066
  H      -1.254276     -6.295958      4.149238
  H      -4.077404     -7.490561      4.170473
  H      -2.741467     -7.928318      3.061640
  H      -7.111463     -6.187766      2.556492
  H      -6.202344     -6.966717      3.856886
  H      -5.181903     -5.813357      1.208956
  H      -5.027566     -7.502004      1.779550
  H      -1.987616     -4.068612      0.544321
  H      -3.711183     -4.379465      0.275885
  H      -1.722480     -5.812926      2.097669
  H      -2.748263     -6.532175      0.820459
  C      -3.292729     -1.584455      0.468489
  C      -3.066843     -2.025826      1.918687
  C      -1.687358     -1.531993      2.466650
  C      -0.510452     -2.344486      2.012050
  C      -0.189663     -3.534769      2.681887
  C       0.853553     -4.347970      2.241065
  C       1.631516     -3.988618      1.133651
  C       2.805173     -4.838782      0.699485
  C       4.123066     -4.347669      1.265993
  C       5.119967     -3.835514      0.426815
  C       6.330623     -3.372256      0.949249
  C       6.562812     -3.416683      2.324648
  C       5.574239     -3.925424      3.172513
  C       4.366928     -4.383387      2.646306
  C       1.326677     -2.789780      0.474705
  C       0.269848     -1.985591      0.903062
  C      -7.862357     -4.983323      5.261826
  C      -7.068914     -4.154198      4.246201
  C      -7.973613     -3.608520      3.104878
  C      -9.030793     -2.656463      3.588542
  C     -10.358198     -3.065193      3.792408
  C     -11.315797     -2.187107      4.295632
  C     -10.983357     -0.861460      4.609423
  C     -12.024624      0.085076      5.167331
  C     -12.602592     -0.383088      6.485762
  C     -13.957100     -0.715367      6.605924
  C     -14.481479     -1.163012      7.821926
  C     -13.653521     -1.283384      8.938602
  C     -12.298606     -0.954523      8.830385
  C     -11.779803     -0.511104      7.614708
  C      -9.662420     -0.448338      4.402189
  C      -8.703281     -1.329961      3.901290
  C      -3.360732     -6.004956      7.426294
  C      -2.756410     -4.907665      6.540387
  C      -1.355821     -4.431851      7.032939
  C      -0.224694     -5.417867      6.913367
  C      -0.069262     -6.482998      7.816355
  C       0.966613     -7.404487      7.674793
  C       1.891338     -7.296687      6.626403
  C       3.035179     -8.279446      6.498032
  C       4.093429     -8.079533      7.563188
  C       4.290982     -9.027996      8.573506
  C       5.253629     -8.827735      9.566858
  C       6.035334     -7.671931      9.560604
  C       5.847503     -6.718204      8.555486
  C       4.884027     -6.920998      7.568270
  C       1.753640     -6.223835      5.739565
  C       0.719020     -5.298745      5.885234
  H      -4.270605     -1.928055      0.102149
  H      -2.517227     -1.975052     -0.205808
  H      -3.270073     -0.487295      0.400885
  H      -3.822268     -1.502723      2.534972
  H      -1.557422     -0.472438      2.191853
  H      -1.750362     -1.584946      3.564966
  H      -0.794037     -3.833162      3.541483
  H       1.072466     -5.280087      2.768758
  H       2.873591     -4.851165     -0.398575
  H       2.635004     -5.877673      1.024143
  H       4.943877     -3.801204     -0.650982
  H       7.094494     -2.976343      0.277514
  H       7.507404     -3.057421      2.735826
  H       5.745590     -3.964916      4.249992
  H       3.596209     -4.766851      3.318844
  H       1.927115     -2.481014     -0.384673
  H       0.047792     -1.057862      0.369835
  H      -7.197903     -5.335857      6.064110
  H      -8.669302     -4.389180      5.712576
  H      -8.323819     -5.862430      4.786391
  H      -6.669633     -3.267625      4.773891
  H      -7.307166     -3.101149      2.389455
  H      -8.445384     -4.452304      2.576941
  H     -10.640983     -4.093803      3.554990
  H     -12.338912     -2.535960      4.455290
  H     -11.567244      1.078793      5.296326
  H     -12.845473      0.207760      4.442686
  H     -14.608844     -0.621206      5.734012
  H     -15.540207     -1.418308      7.894863
  H     -14.059665     -1.632069      9.889397
  H     -11.643708     -1.045351      9.698874
  H     -10.718126     -0.266441      7.532961
  H      -9.382173      0.582362      4.634051
  H      -7.678888     -0.981440      3.745836
  H      -4.388677     -6.218297      7.100243
  H      -2.787181     -6.941153      7.382329
  H      -3.387910     -5.686514      8.479070
  H      -3.402029     -4.015544      6.663204
  H      -1.104788     -3.528665      6.456219
  H      -1.465888     -4.123879      8.086508
  H      -0.764359     -6.585899      8.652042
  H       1.068867     -8.216282      8.399306
  H       3.491937     -8.168316      5.502130
  H       2.651867     -9.309473      6.562163
  H       3.682584     -9.935520      8.579977
  H       5.392743     -9.578878     10.346468
  H       6.788571     -7.513489     10.333937
  H       6.455672     -5.811944      8.542079
  H       4.736194     -6.167431      6.790849
  H       2.473529     -6.107218      4.925221
  H       0.644556     -4.463151      5.186811
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.995264557945
  N      -3.240209     -3.438883      2.150106
  C      -2.898317     -4.349217      1.055288
  C      -2.683126     -5.746976      1.621148
  N      -3.694564     -6.046508      2.677708
  C      -5.019819     -6.427665      2.092272
  C      -6.135033     -6.138230      3.090179
  N      -5.883993     -4.829508      3.708592
  Mo     -3.990774     -4.271997      3.792825
  N      -2.819625     -5.189294      5.115959
  C      -2.231693     -6.441078      4.635286
  C      -3.192948     -7.079434      3.635888
  H      -2.047410     -7.167519      5.444884
  H      -1.246389     -6.270721      4.162485
  H      -4.067412     -7.468537      4.174990
  H      -2.725515     -7.908745      3.073994
  H      -7.093902     -6.174370      2.539686
  H      -6.189629     -6.947851      3.846793
  H      -5.157469     -5.798665      1.201734
  H      -5.005253     -7.486494      1.776346
  H      -1.964420     -4.055289      0.544202
  H      -3.687396     -4.368130      0.274911
  H      -1.701264     -5.789353      2.109473
  H      -2.717953     -6.517712      0.829201
  C      -3.290084     -1.571525      0.461094
  C      -3.049418     -2.008572      1.910234
  C      -1.664617     -1.513178      2.443349
  C      -0.494473     -2.337152      1.991426
  C      -0.176254     -3.521164      2.673825
  C       0.861224     -4.344693      2.238559
  C       1.634747     -4.002953      1.122170
  C       2.803631     -4.862912      0.693694
  C       4.124180     -4.378034      1.262075
  C       5.125369     -3.871348      0.424386
  C       6.337044     -3.412671      0.948925
  C       6.565851     -3.456418      2.325203
  C       5.573449     -3.959995      3.171762
  C       4.365043     -4.413453      2.643286
  C       1.330443     -2.812168      0.448333
  C       0.280110     -1.996855      0.872562
  C      -7.851787     -4.973683      5.247729
  C      -7.061452     -4.139556      4.234242
  C      -7.968279     -3.594050      3.094560
  C      -9.031990     -2.651206      3.582074
  C     -10.357250     -3.068076      3.783662
  C     -11.318801     -2.198263      4.294157
  C     -10.992663     -0.873226      4.617841
  C     -12.037843      0.062575      5.187137
  C     -12.604652     -0.419117      6.506002
  C     -13.957186     -0.757029      6.633709
  C     -14.470632     -1.217309      7.849896
  C     -13.633478     -1.345027      8.959088
  C     -12.280427     -1.010347      8.843340
  C     -11.772556     -0.554302      7.627503
  C      -9.674011     -0.451650      4.412040
  C      -8.710875     -1.325045      3.903828
  C      -3.377660     -5.962764      7.428793
  C      -2.763672     -4.872339      6.540513
  C      -1.364237     -4.400891      7.040157
  C      -0.237765     -5.392616      6.924488
  C      -0.093582     -6.460965      7.825695
  C       0.934299     -7.391645      7.683797
  C       1.862296     -7.289472      6.637507
  C       2.997560     -8.282497      6.508872
  C       4.064354     -8.081693      7.565977
  C       4.252755     -9.018290      8.589201
  C       5.221824     -8.817104      9.576298
  C       6.019410     -7.672249      9.550754
  C       5.841137     -6.730583      8.532373
  C       4.871177     -6.934266      7.551358
  C       1.735693     -6.213589      5.752447
  C       0.708514     -5.279930      5.897818
  H      -4.274499     -1.911388      0.108260
  H      -2.525368     -1.969750     -0.221247
  H      -3.262281     -0.474616      0.389229
  H      -3.798815     -1.483914      2.532826
  H      -1.530815     -0.457514      2.155390
  H      -1.721592     -1.553583      3.542576
  H      -0.778030     -3.805719      3.539595
  H       1.078821     -5.270855      2.777517
  H       2.873764     -4.878321     -0.404226
  H       2.626146     -5.899720      1.021171
  H       4.951738     -3.837536     -0.654035
  H       7.104251     -3.020946      0.278313
  H       7.511258     -3.100526      2.738004
  H       5.742140     -3.998942      4.249875
  H       3.591288     -4.792616      3.314946
  H       1.926854     -2.517882     -0.419125
  H       0.059127     -1.075274      0.328034
  H      -7.184405     -5.329480      6.046393
  H      -8.657888     -4.381643      5.703227
  H      -8.314243     -5.851094      4.769673
  H      -6.664590     -3.252870      4.763972
  H      -7.303837     -3.077953      2.383230
  H      -8.432244     -4.438716      2.560868
  H     -10.635046     -4.096715      3.539898
  H     -12.340162     -2.553224      4.452750
  H     -11.586456      1.058457      5.321066
  H     -12.863626      0.183926      4.467850
  H     -14.616164     -0.657467      5.767619
  H     -15.528089     -1.476838      7.928803
  H     -14.031106     -1.703802      9.909934
  H     -11.618317     -1.106886      9.705957
  H     -10.712195     -0.305326      7.539549
  H      -9.398399      0.578792      4.651208
  H      -7.688207     -0.970285      3.749861
  H      -4.404904     -6.173084      7.098052
  H      -2.808147     -6.901958      7.392212
  H      -3.409012     -5.638679      8.479880
  H      -3.406493     -3.976875      6.654532
  H      -1.106780     -3.498920      6.464164
  H      -1.478064     -4.093306      8.093558
  H      -0.792454     -6.560408      8.658937
  H       1.027090     -8.207004      8.405855
  H       3.448632     -8.183625      5.509041
  H       2.605976     -9.308514      6.585631
  H       3.631975     -9.917365      8.611025
  H       5.353642     -9.558991     10.366220
  H       6.777760     -7.513116     10.319177
  H       6.461832     -5.832993      8.503618
  H       4.731067     -6.189809      6.763530
  H       2.456533     -6.102928      4.937980
  H       0.639985     -4.444471      5.198484
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.995294662186
  N      -3.233476     -3.448782      2.147055
  C      -2.895531     -4.361051      1.052288
  C      -2.684309     -5.758630      1.620020
  N      -3.700627     -6.055344      2.672721
  C      -5.024012     -6.432923      2.081426
  C      -6.142766     -6.140666      3.074734
  N      -5.891214     -4.832108      3.693169
  Mo     -3.997021     -4.278576      3.784341
  N      -2.834284     -5.198304      5.111556
  C      -2.246814     -6.451950      4.635050
  C      -3.205800     -7.089425      3.632608
  H      -2.066319     -7.177223      5.446320
  H      -1.260220     -6.283754      4.164618
  H      -4.082947     -7.475519      4.169583
  H      -2.738246     -7.920618      3.073741
  H      -7.099441     -6.175426      2.520089
  H      -6.202120     -6.949805      3.831479
  H      -5.157058     -5.802757      1.191007
  H      -5.012468     -7.491665      1.765072
  H      -1.961494     -4.071135      0.539407
  H      -3.685613     -4.378109      0.272960
  H      -1.704088     -5.799679      2.111545
  H      -2.716212     -6.529720      0.828376
  C      -3.297301     -1.585579      0.455453
  C      -3.043581     -2.019453      1.903512
  C      -1.655458     -1.519910      2.425896
  C      -0.485114     -2.345242      1.976508
  C      -0.161477     -3.522096      2.668635
  C       0.879723     -4.344544      2.240988
  C       1.651745     -4.008674      1.121558
  C       2.827402     -4.864550      0.702898
  C       4.141321     -4.374225      1.283060
  C       5.145560     -3.857552      0.455347
  C       6.350057     -3.393215      0.991454
  C       6.568036     -3.441277      2.369326
  C       5.572674     -3.955073      3.206181
  C       4.371519     -4.414167      2.666271
  C       1.340586     -2.826179      0.436444
  C       0.286685     -2.011680      0.853873
  C      -7.859268     -4.979663      5.231584
  C      -7.068221     -4.143238      4.220878
  C      -7.976171     -3.595761      3.082669
  C      -9.037191     -2.651947      3.573544
  C     -10.361627     -3.067221      3.782199
  C     -11.319083     -2.196106      4.298051
  C     -10.989284     -0.871832      4.620800
  C     -12.030302      0.063933      5.198186
  C     -12.582925     -0.416988      6.523629
  C     -13.934832     -0.750425      6.667526
  C     -14.435013     -1.209361      7.889759
  C     -13.584943     -1.340298      8.988659
  C     -12.232300     -1.009893      8.856709
  C     -11.737684     -0.555241      7.634908
  C      -9.671248     -0.451565      4.407886
  C      -8.712260     -1.326153      3.893707
  C      -3.400869     -5.972810      7.421885
  C      -2.784900     -4.881072      6.536092
  C      -1.388521     -4.406630      7.042931
  C      -0.257865     -5.393332      6.925558
  C      -0.113684     -6.467989      7.819039
  C       0.916923     -7.395069      7.672595
  C       1.848548     -7.281481      6.630753
  C       2.987317     -8.270152      6.498295
  C       4.056195     -8.064092      7.552652
  C       4.241184     -8.993430      8.583004
  C       5.210232     -8.787783      9.569132
  C       6.011328     -7.645586      9.535494
  C       5.836728     -6.711293      8.509702
  C       4.866745     -6.919459      7.529549
  C       1.722206     -6.198894      5.753857
  C       0.691586     -5.269775      5.902923
  H      -4.286883     -1.922813      0.114464
  H      -2.541999     -1.989721     -0.233730
  H      -3.265840     -0.489017      0.380362
  H      -3.787954     -1.494130      2.531706
  H      -1.523200     -0.466534      2.129674
  H      -1.707952     -1.552962      3.525556
  H      -0.761659     -3.801033      3.536940
  H       1.101959     -5.264305      2.788907
  H       2.906158     -4.878541     -0.394373
  H       2.651810     -5.902037      1.029007
  H       4.980467     -3.820507     -0.624289
  H       7.120061     -2.993755      0.328719
  H       7.507865     -3.080744      2.790797
  H       5.733041     -3.997489      4.285421
  H       3.595064     -4.801197      3.330126
  H       1.935315     -2.536959     -0.433847
  H       0.061439     -1.096123      0.301066
  H      -7.190968     -5.342492      6.026307
  H      -8.661279     -4.385853      5.692152
  H      -8.326961     -5.852453      4.750188
  H      -6.671772     -3.257865      4.753129
  H      -7.312231     -3.079996      2.370550
  H      -8.441331     -4.440218      2.549682
  H     -10.642309     -4.095208      3.539272
  H     -12.340285     -2.549107      4.461998
  H     -11.578706      1.060372      5.326840
  H     -12.863314      0.182352      4.486981
  H     -14.604105     -0.648312      5.809661
  H     -15.492303     -1.465334      7.981462
  H     -13.972255     -1.698275      9.944053
  H     -11.560110     -1.108978      9.711206
  H     -10.677660     -0.309831      7.533993
  H      -9.392805      0.578331      4.645891
  H      -7.689974     -0.973066      3.733465
  H      -4.425984     -6.185105      7.085838
  H      -2.829091     -6.910676      7.387246
  H      -3.437871     -5.648465      8.472647
  H      -3.429125     -3.986446      6.648196
  H      -1.132481     -3.501241      6.471717
  H      -1.507328     -4.104804      8.097382
  H      -0.815837     -6.576523      8.648396
  H       1.008946     -8.216770      8.387522
  H       3.434865     -8.170495      5.497064
  H       2.599311     -9.297102      6.578843
  H       3.617855     -9.890540      8.611544
  H       5.339480     -9.524061     10.364701
  H       6.769675     -7.482885     10.303158
  H       6.460320     -5.815949      8.474261
  H       4.729700     -6.180618      6.735911
  H       2.444361     -6.080457      4.941641
  H       0.620788     -4.430610      5.208417
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.995316070670
  N      -3.226074     -3.442132      2.159526
  C      -2.887649     -4.347695      1.058623
  C      -2.679853     -5.749145      1.617863
  N      -3.702774     -6.052614      2.662308
  C      -5.022703     -6.424434      2.059626
  C      -6.147746     -6.138538      3.047746
  N      -5.898934     -4.834519      3.677171
  Mo     -4.004910     -4.282035      3.783484
  N      -2.851893     -5.212026      5.110667
  C      -2.261578     -6.463097      4.629990
  C      -3.215040     -7.093736      3.617925
  H      -2.085787     -7.192965      5.437993
  H      -1.272648     -6.291912      4.165726
  H      -4.095811     -7.481838      4.147534
  H      -2.745101     -7.922017      3.056852
  H      -7.100535     -6.168664      2.486038
  H      -6.213243     -6.952994      3.798248
  H      -5.149830     -5.786942      1.173605
  H      -5.011193     -7.480675      1.734974
  H      -1.952178     -4.056622      0.549093
  H      -3.676268     -4.357625      0.277850
  H      -1.702450     -5.792306      2.114753
  H      -2.706199     -6.514736      0.820721
  C      -3.294043     -1.565896      0.483533
  C      -3.031356     -2.011956      1.926462
  C      -1.638054     -1.521566      2.443603
  C      -0.472483     -2.347887      1.983440
  C      -0.152690     -3.532758      2.663765
  C       0.884618     -4.355362      2.227707
  C       1.656583     -4.012332      1.110093
  C       2.828986     -4.868718      0.682908
  C       4.143967     -4.396304      1.275285
  C       5.150712     -3.865238      0.459746
  C       6.356559     -3.417219      1.007203
  C       6.573086     -3.496444      2.383772
  C       5.575043     -4.024917      3.208618
  C       4.372962     -4.467701      2.657871
  C       1.348569     -2.822777      0.435890
  C       0.298632     -2.007530      0.862478
  C      -7.871598     -4.997278      5.208254
  C      -7.078598     -4.151683      4.206572
  C      -7.986041     -3.598815      3.069833
  C      -9.044789     -2.654733      3.564611
  C     -10.368278     -3.069824      3.778873
  C     -11.323346     -2.198366      4.298552
  C     -10.991808     -0.874382      4.620313
  C     -12.030884      0.060905      5.202227
  C     -12.572487     -0.416708      6.533632
  C     -13.924045     -0.745500      6.690440
  C     -14.414603     -1.200451      7.918157
  C     -13.555052     -1.331887      9.009575
  C     -12.202494     -1.006090      8.864674
  C     -11.717510     -0.555573      7.637466
  C      -9.674467     -0.454055      4.402110
  C      -8.717896     -1.328821      3.883394
  C      -3.421308     -6.001992      7.415471
  C      -2.807706     -4.902795      6.537123
  C      -1.415198     -4.422415      7.050764
  C      -0.277382     -5.401026      6.932390
  C      -0.126768     -6.478239      7.821683
  C       0.911998     -7.396171      7.673888
  C       1.845814     -7.270089      6.635467
  C       2.994299     -8.247550      6.502624
  C       4.063837     -8.027622      7.553632
  C       4.249902     -8.945500      8.594072
  C       5.217987     -8.727575      9.578552
  C       6.017140     -7.584347      9.533096
  C       5.841637     -6.661599      8.496954
  C       4.872592     -6.882022      7.518410
  C       1.712867     -6.184959      5.762617
  C       0.674065     -5.265297      5.912802
  H      -4.288889     -1.894155      0.148877
  H      -2.547817     -1.970892     -0.214993
  H      -3.255459     -0.469049      0.415980
  H      -3.768528     -1.488701      2.565011
  H      -1.503408     -0.467030      2.153146
  H      -1.684590     -1.562150      3.543355
  H      -0.753383     -3.817310      3.529892
  H       1.103312     -5.280803      2.767372
  H       2.911476     -4.865407     -0.414177
  H       2.645993     -5.910119      0.992102
  H       4.987168     -3.804252     -0.619059
  H       7.128828     -3.006169      0.354194
  H       7.514025     -3.148592      2.813496
  H       5.734337     -4.091837      4.286837
  H       3.594308     -4.866476      3.312434
  H       1.942663     -2.528532     -0.433213
  H       0.075438     -1.086896      0.317218
  H      -7.204384     -5.370399      5.999199
  H      -8.671685     -4.405562      5.675024
  H      -8.341958     -5.863475      4.717566
  H      -6.686624     -3.269405      4.747151
  H      -7.321837     -3.082936      2.358056
  H      -8.453205     -4.441766      2.536101
  H     -10.650581     -4.097315      3.535624
  H     -12.344366     -2.550428      4.466125
  H     -11.580806      1.058921      5.324232
  H     -12.869688      0.174190      4.497106
  H     -14.600957     -0.642778      5.838604
  H     -15.471852     -1.452905      8.019992
  H     -13.934858     -1.686921      9.969121
  H     -11.522874     -1.105629      9.713276
  H     -10.657572     -0.314087      7.526250
  H      -9.394910      0.575847      4.638888
  H      -7.696147     -0.976382      3.718037
  H      -4.443299     -6.219231      7.072952
  H      -2.843183     -6.935858      7.379104
  H      -3.465635     -5.682223      8.467329
  H      -3.455733     -4.011394      6.652915
  H      -1.162978     -3.513090      6.484068
  H      -1.539640     -4.125597      8.105976
  H      -0.830293     -6.596073      8.648612
  H       1.008986     -8.220367      8.385349
  H       3.437865     -8.146730      5.499799
  H       2.616403     -9.277802      6.588862
  H       3.628440     -9.843600      8.632092
  H       5.348253     -9.455038     10.382083
  H       6.774745     -7.411913     10.299417
  H       6.463918     -5.765726      8.451829
  H       4.735214     -6.152167      6.716441
  H       2.436093     -6.056922      4.952741
  H       0.597102     -4.424284      5.221234
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.995329817677
  N      -3.218011     -3.440205      2.158587
  C      -2.879068     -4.345020      1.056766
  C      -2.677683     -5.748212      1.613832
  N      -3.706514     -6.051438      2.652283
  C      -5.024257     -6.418546      2.041919
  C      -6.153882     -6.132356      3.024728
  N      -5.905266     -4.830671      3.659234
  Mo     -4.010478     -4.281375      3.774984
  N      -2.866708     -5.216604      5.105706
  C      -2.275852     -6.467986      4.626019
  C      -3.225860     -7.095182      3.608620
  H      -2.104899     -7.199084      5.433938
  H      -1.284461     -6.297351      4.166550
  H      -4.110324     -7.481807      4.133163
  H      -2.755283     -7.923656      3.048353
  H      -7.103534     -6.158504      2.457657
  H      -6.225863     -6.948713      3.772676
  H      -5.144936     -5.778372      1.157007
  H      -5.013664     -7.473974      1.714489
  H      -1.941431     -4.056026      0.550130
  H      -3.665741     -4.350682      0.274073
  H      -1.703031     -5.795082      2.115687
  H      -2.701742     -6.512135      0.814978
  C      -3.284354     -1.559928      0.486587
  C      -3.020335     -2.010068      1.928122
  C      -1.625711     -1.523359      2.444942
  C      -0.460811     -2.351934      1.986567
  C      -0.142930     -3.536856      2.668012
  C       0.894258     -4.360722      2.234097
  C       1.668210     -4.019125      1.117246
  C       2.839557     -4.877606      0.691432
  C       4.152747     -4.414146      1.293328
  C       5.162057     -3.874387      0.487125
  C       6.366907     -3.434357      1.043373
  C       6.579569     -3.530262      2.419348
  C       5.578487     -4.067364      3.234938
  C       4.377706     -4.502220      2.675370
  C       1.362583     -2.829448      0.442417
  C       0.312881     -2.012756      0.867082
  C      -7.877163     -5.001269      5.190954
  C      -7.085653     -4.151140      4.191269
  C      -7.995830     -3.595610      3.057625
  C      -9.053905     -2.653732      3.557943
  C     -10.375542     -3.071983      3.777868
  C     -11.330097     -2.203161      4.302929
  C     -10.999891     -0.878842      4.624609
  C     -12.038357      0.053138      5.212637
  C     -12.567743     -0.423287      6.549441
  C     -13.918161     -0.750653      6.718789
  C     -14.398149     -1.203714      7.951428
  C     -13.528989     -1.334596      9.035255
  C     -12.177377     -1.010524      8.877716
  C     -11.702965     -0.561937      7.645683
  C      -9.684579     -0.455211      4.400418
  C      -8.728474     -1.327294      3.876329
  C      -3.436130     -6.004513      7.411668
  C      -2.823280     -4.906096      6.532009
  C      -1.431149     -4.423054      7.044917
  C      -0.291823     -5.400052      6.927767
  C      -0.137613     -6.474885      7.819282
  C       0.903436     -7.390513      7.672481
  C       1.835555     -7.264727      6.632547
  C       2.986961     -8.238875      6.500386
  C       4.062071     -8.006578      7.542841
  C       4.249584     -8.909606      8.596055
  C       5.222515     -8.680338      9.573156
  C       6.025070     -7.540421      9.507478
  C       5.848100     -6.632550      8.458539
  C       4.874348     -6.864339      7.487251
  C       1.698804     -6.181991      5.757297
  C       0.658181     -5.264472      5.906788
  H      -4.280470     -1.885365      0.152916
  H      -2.540203     -1.965232     -0.214010
  H      -3.243202     -0.463030      0.420972
  H      -3.755290     -1.487056      2.569443
  H      -1.489049     -0.469452      2.153301
  H      -1.672296     -1.562480      3.544769
  H      -0.745782     -3.820776      3.533009
  H       1.110764     -5.286179      2.774624
  H       2.928166     -4.868061     -0.405179
  H       2.650860     -5.920180      0.993476
  H       5.001708     -3.800311     -0.591302
  H       7.141529     -3.016338      0.397524
  H       7.519780     -3.188781      2.855680
  H       5.734736     -4.147743      4.312753
  H       3.596794     -4.907979      3.322346
  H       1.957921     -2.536550     -0.426336
  H       0.091248     -1.092403      0.320583
  H      -7.208611     -5.379769      5.978259
  H      -8.674764     -4.410605      5.663223
  H      -8.350612     -5.863947      4.697082
  H      -6.695126     -3.270233      4.734975
  H      -7.333895     -3.078295      2.344903
  H      -8.464544     -4.437799      2.524041
  H     -10.656797     -4.099763      3.534347
  H     -12.349686     -2.557431      4.474861
  H     -11.592011      1.053642      5.328449
  H     -12.883358      0.160789      4.514037
  H     -14.602654     -0.648359      5.872944
  H     -15.454675     -1.455230      8.063005
  H     -13.900505     -1.688171      9.998625
  H     -11.490234     -1.109754      9.720327
  H     -10.643729     -0.321934      7.524634
  H      -9.406345      0.575168      4.636917
  H      -7.708154     -0.972760      3.706545
  H      -4.456718     -6.225303      7.067128
  H      -2.855435     -6.936877      7.379108
  H      -3.483836     -5.682101      8.462526
  H      -3.471984     -4.014898      6.646702
  H      -1.180330     -3.514500      6.476317
  H      -1.555971     -4.124177      8.099493
  H      -0.839658     -6.592238      8.647530
  H       1.003477     -8.212768      8.385814
  H       3.423812     -8.144296      5.494019
  H       2.613536     -9.269838      6.597438
  H       3.625759     -9.805278      8.649869
  H       5.354068     -9.396331     10.386767
  H       6.786510     -7.359028     10.267960
  H       6.473124     -5.739490      8.397363
  H       4.736185     -6.146101      6.674904
  H       2.421042     -6.053486      4.946715
  H       0.578819     -4.424325      5.214424
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.995341981427
  N      -3.210219     -3.437784      2.155782
  C      -2.869790     -4.342509      1.054307
  C      -2.672924     -5.746485      1.610550
  N      -3.705790     -6.049462      2.644853
  C      -5.021848     -6.414853      2.029638
  C      -6.155162     -6.128107      3.007971
  N      -5.907672     -4.827550      3.645360
  Mo     -4.012623     -4.279097      3.767408
  N      -2.875711     -5.216523      5.102233
  C      -2.282630     -6.467332      4.624051
  C      -3.228976     -7.093533      3.602942
  H      -2.115269     -7.198977      5.432424
  H      -1.289090     -6.296231      4.169220
  H      -4.115929     -7.479934      4.123440
  H      -2.756880     -7.921868      3.043716
  H      -7.102307     -6.151836      2.436755
  H      -6.231974     -6.945447      3.754499
  H      -5.137760     -5.774049      1.144593
  H      -5.010514     -7.470061      1.701471
  H      -1.930361     -4.054491      0.550420
  H      -3.654572     -4.345936      0.269717
  H      -1.700322     -5.796588      2.116102
  H      -2.695588     -6.509680      0.810932
  C      -3.275719     -1.557346      0.484185
  C      -3.011846     -2.007691      1.925541
  C      -1.616747     -1.522186      2.441776
  C      -0.452166     -2.351166      1.983333
  C      -0.136143     -3.537604      2.663067
  C       0.900238     -4.362141      2.228640
  C       1.675661     -4.019689      1.112990
  C       2.845115     -4.879829      0.685278
  C       4.157748     -4.427102      1.295581
  C       5.167876     -3.875563      0.498589
  C       6.372401     -3.444448      1.062422
  C       6.584081     -3.561163      2.436888
  C       5.582106     -4.110369      3.243225
  C       4.381716     -4.536243      2.675973
  C       1.372370     -2.828218      0.440399
  C       0.323194     -2.010996      0.865375
  C      -7.875298     -5.004507      5.182523
  C      -7.088775     -4.151774      4.180518
  C      -8.003671     -3.597007      3.050287
  C      -9.061507     -2.657045      3.554927
  C     -10.381458     -3.078431      3.779951
  C     -11.336045     -2.211929      4.308798
  C     -11.007760     -0.886670      4.628815
  C     -12.045860      0.042849      5.220819
  C     -12.564624     -0.430177      6.562946
  C     -13.914160     -0.755285      6.743753
  C     -14.385192     -1.204351      7.981295
  C     -13.507793     -1.333487      9.058659
  C     -12.156972     -1.011950      8.889600
  C     -11.691523     -0.567346      7.652731
  C      -9.694466     -0.459974      4.399168
  C      -8.738242     -1.329789      3.871730
  C      -3.445542     -6.005917      7.407243
  C      -2.834764     -4.905964      6.528575
  C      -1.444259     -4.420226      7.042657
  C      -0.302934     -5.394838      6.925987
  C      -0.149034     -6.471966      7.814775
  C       0.894512     -7.384922      7.668583
  C       1.829551     -7.254088      6.631963
  C       2.983794     -8.224840      6.499587
  C       4.057756     -7.990825      7.542608
  C       4.240217     -8.889292      8.600704
  C       5.211771     -8.658340      9.578721
  C       6.017980     -7.521196      9.509217
  C       5.846065     -6.617931      8.455542
  C       4.873777     -6.851503      7.483171
  C       1.693134     -6.168867      5.759767
  C       0.649993     -5.254330      5.908405
  H      -4.271219     -1.883859      0.149831
  H      -2.530477     -1.961704     -0.215922
  H      -3.235482     -0.460435      0.418172
  H      -3.746357     -1.484770      2.567354
  H      -1.480085     -0.468408      2.149405
  H      -1.662252     -1.560025      3.541657
  H      -0.740843     -3.822940      3.526377
  H       1.114598     -5.288883      2.767865
  H       2.938396     -4.862222     -0.410857
  H       2.650432     -5.924014      0.977987
  H       5.008357     -3.784788     -0.578668
  H       7.147649     -3.016899      0.423568
  H       7.524124     -3.226932      2.879066
  H       5.737629     -4.207541      4.319792
  H       3.600230     -4.951978      3.315589
  H       1.968765     -2.534596     -0.427387
  H       0.103351     -1.089320      0.320350
  H      -7.203310     -5.383619      5.966601
  H      -8.671401     -4.415579      5.659335
  H      -8.350210     -5.866826      4.689471
  H      -6.699163     -3.270309      4.723894
  H      -7.345146     -3.078797      2.335201
  H      -8.473795     -4.439466      2.518400
  H     -10.661092     -4.106966      3.537674
  H     -12.354026     -2.568713      4.484959
  H     -11.603365      1.045943      5.329265
  H     -12.896223      0.144459      4.527774
  H     -14.605007     -0.654493      5.902918
  H     -15.441125     -1.454268      8.101703
  H     -13.872224     -1.683867     10.025893
  H     -11.463404     -1.109935      9.727078
  H     -10.632864     -0.329454      7.522854
  H      -9.418000      0.571209      4.634309
  H      -7.719336     -0.973012      3.698292
  H      -4.464141     -6.231481      7.059937
  H      -2.860789     -6.935906      7.377917
  H      -3.497834     -5.682551      8.457582
  H      -3.485927     -4.016345      6.642537
  H      -1.194965     -3.510742      6.474848
  H      -1.570701     -4.121980      8.097237
  H      -0.853295     -6.593204      8.640606
  H       0.994124     -8.208998      8.379863
  H       3.420703     -8.127679      5.493492
  H       2.613517     -9.257120      6.594804
  H       3.613608     -9.782819      8.657431
  H       5.339476     -9.370768     10.396058
  H       6.778439     -7.338399     10.270341
  H       6.474006     -5.727129      8.391260
  H       4.739579     -6.136933      6.666949
  H       2.418028     -6.035700      4.952491
  H       0.572405     -4.410980      5.219716
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.995354989216
  N      -3.195369     -3.432049      2.149296
  C      -2.853212     -4.336851      1.048637
  C      -2.663936     -5.741963      1.604204
  N      -3.703448     -6.043682      2.632089
  C      -5.016788     -6.405779      2.009209
  C      -6.155613     -6.117321      2.980395
  N      -5.909279     -4.818480      3.621667
  Mo     -4.013632     -4.272672      3.753758
  N      -2.888942     -5.213781      5.095950
  C      -2.293870     -6.464704      4.620898
  C      -3.234190     -7.088652      3.593322
  H      -2.133391     -7.197305      5.429956
  H      -1.296737     -6.294396      4.173802
  H      -4.125451     -7.474037      4.107214
  H      -2.759943     -7.917338      3.036368
  H      -7.098964     -6.136851      2.402783
  H      -6.240168     -6.935999      3.724788
  H      -5.124948     -5.764261      1.123682
  H      -5.005076     -7.460775      1.680360
  H      -1.910812     -4.050867      0.549149
  H      -3.634838     -4.336880      0.260856
  H      -1.694318     -5.797235      2.115094
  H      -2.684922     -6.504039      0.803463
  C      -3.257129     -1.551033      0.478506
  C      -2.994907     -2.002155      1.919687
  C      -1.598895     -1.519440      2.435834
  C      -0.435993     -2.350246      1.976572
  C      -0.121737     -3.538063      2.654805
  C       0.912282     -4.364517      2.218427
  C       1.687090     -4.022875      1.101981
  C       2.852490     -4.886235      0.669227
  C       4.166076     -4.447800      1.287641
  C       5.173373     -3.874516      0.502623
  C       6.377753     -3.454190      1.074480
  C       6.592499     -3.603750      2.445348
  C       5.593763     -4.175597      3.239598
  C       4.393342     -4.590511      2.664020
  C       1.385983     -2.829732      0.431563
  C       0.339310     -2.010470      0.858588
  C      -7.869104     -5.005477      5.167813
  C      -7.090643     -4.148356      4.162998
  C      -8.012600     -3.593267      3.039023
  C      -9.070368     -2.657489      3.551865
  C     -10.388584     -3.083134      3.780183
  C     -11.343296     -2.221363      4.316417
  C     -11.017059     -0.896497      4.640638
  C     -12.054513      0.027712      5.241236
  C     -12.560272     -0.446708      6.587796
  C     -13.909305     -0.766311      6.782247
  C     -14.369389     -1.215419      8.023824
  C     -13.481310     -1.350369      9.091681
  C     -12.130948     -1.034687      8.908910
  C     -11.676460     -0.589964      7.668028
  C      -9.705811     -0.465797      4.407615
  C      -8.749463     -1.330885      3.872942
  C      -3.464021     -5.999933      7.400752
  C      -2.851997     -4.900993      6.522014
  C      -1.463296     -4.413539      7.038541
  C      -0.320849     -5.387133      6.926495
  C      -0.168827     -6.463632      7.816383
  C       0.876415     -7.375411      7.674784
  C       1.815025     -7.244133      6.641555
  C       2.971411     -8.212824      6.512637
  C       4.044951     -7.972219      7.554348
  C       4.219827     -8.857919      8.624525
  C       5.190409     -8.619889      9.601674
  C       6.003275     -7.488311      9.519348
  C       5.839013     -6.597876      8.453746
  C       4.867732     -6.838596      7.482079
  C       1.680462     -6.159273      5.768670
  C       0.635857     -5.245995      5.912658
  H      -4.251520     -1.878622      0.142072
  H      -2.509741     -1.953938     -0.220273
  H      -3.217922     -0.454102      0.412497
  H      -3.729057     -1.478944      2.561546
  H      -1.460783     -0.465916      2.142785
  H      -1.643188     -1.555611      3.535733
  H      -0.726824     -3.823696      3.517630
  H       1.124869     -5.292087      2.756918
  H       2.949103     -4.858144     -0.426362
  H       2.650015     -5.932180      0.950101
  H       5.011387     -3.757359     -0.571705
  H       7.150594     -3.009193      0.444732
  H       7.532601     -3.278336      2.893814
  H       5.751930     -4.299239      4.313040
  H       3.614472     -5.025110      3.293809
  H       1.981944     -2.536549     -0.436634
  H       0.121419     -1.087384      0.315221
  H      -7.191374     -5.385214      5.946584
  H      -8.663310     -4.419810      5.651661
  H      -8.345598     -5.867502      4.675773
  H      -6.701328     -3.266608      4.706214
  H      -7.358943     -3.071361      2.322261
  H      -8.484037     -4.434839      2.506962
  H     -10.666388     -4.111446      3.534999
  H     -12.359562     -2.581631      4.495107
  H     -11.616698      1.033414      5.344911
  H     -12.911289      0.125105      4.555463
  H     -14.608286     -0.661274      5.948722
  H     -15.425043     -1.461051      8.154754
  H     -13.837036     -1.700751     10.062117
  H     -11.429055     -1.137445      9.738811
  H     -10.618111     -0.356921      7.527596
  H      -9.431208      0.565136      4.645941
  H      -7.732035     -0.970919      3.697567
  H      -4.480255     -6.229572      7.049264
  H      -2.876771     -6.928518      7.378256
  H      -3.522662     -5.673175      8.449730
  H      -3.504734     -4.012098      6.632384
  H      -1.213536     -3.504741      6.469826
  H      -1.592371     -4.113353      8.092306
  H      -0.875556     -6.584999      8.640043
  H       0.974282     -8.198788      8.387061
  H       3.407807     -8.117675      5.506144
  H       2.604015     -9.245841      6.610630
  H       3.588079     -9.747092      8.691160
  H       5.312294     -9.322372     10.428408
  H       6.763151     -7.299989     10.279666
  H       6.472160     -5.711585      8.379350
  H       4.739313     -6.134039      6.656329
  H       2.408210     -6.025224      4.964407
  H       0.560862     -4.402423      5.223944
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.995366538931
  N      -3.183844     -3.426789      2.138794
  C      -2.840647     -4.332151      1.039097
  C      -2.656858     -5.737847      1.594829
  N      -3.701509     -6.038203      2.617831
  C      -5.012598     -6.398161      1.989174
  C      -6.155615     -6.108251      2.954781
  N      -5.910257     -4.810503      3.598549
  Mo     -4.014381     -4.266354      3.737982
  N      -2.900137     -5.209670      5.086868
  C      -2.303433     -6.460867      4.614776
  C      -3.238440     -7.083512      3.581919
  H      -2.148871     -7.194140      5.424499
  H      -1.303384     -6.291517      4.174054
  H      -4.133048     -7.468100      4.090647
  H      -2.762092     -7.912736      3.027528
  H      -7.096014     -6.124473      2.372134
  H      -6.246195     -6.927890      3.697535
  H      -5.115105     -5.756500      1.103012
  H      -5.000835     -7.453151      1.660251
  H      -1.896106     -4.047986      0.542672
  H      -3.619853     -4.330194      0.248882
  H      -1.689331     -5.796567      2.109459
  H      -2.676465     -6.499211      0.793349
  C      -3.239933     -1.545856      0.467972
  C      -2.980834     -1.997167      1.909539
  C      -1.584375     -1.517136      2.427032
  C      -0.423250     -2.350610      1.968360
  C      -0.112802     -3.539851      2.645862
  C       0.918645     -4.369304      2.209196
  C       1.694372     -4.029731      1.092748
  C       2.856362     -4.896932      0.657755
  C       4.169968     -4.470008      1.284451
  C       5.172325     -3.869459      0.513501
  C       6.374756     -3.456701      1.094538
  C       6.592826     -3.641572      2.460748
  C       5.599620     -4.241589      3.240804
  C       4.400903     -4.648832      2.655885
  C       1.397193     -2.835058      0.423271
  C       0.353366     -2.012456      0.850850
  C      -7.860771     -5.006579      5.155091
  C      -7.091364     -4.145719      4.146662
  C      -8.021480     -3.592010      3.029059
  C      -9.078298     -2.659410      3.549934
  C     -10.395111     -3.087804      3.781797
  C     -11.348944     -2.229522      4.325090
  C     -11.023255     -0.905399      4.653324
  C     -12.059135      0.014707      5.262395
  C     -12.552892     -0.461425      6.612862
  C     -13.901910     -0.772708      6.820952
  C     -14.351693     -1.222145      8.066128
  C     -13.453087     -1.366066      9.124009
  C     -12.102713     -1.058928      8.927553
  C     -11.658537     -0.613775      7.683054
  C      -9.713470     -0.472189      4.417000
  C      -8.758052     -1.333754      3.875061
  C      -3.479688     -5.993885      7.391059
  C      -2.866343     -4.895307      6.512767
  C      -1.479454     -4.406351      7.032209
  C      -0.335108     -5.378091      6.924270
  C      -0.185026     -6.455404      7.813538
  C       0.862621     -7.365101      7.675768
  C       1.805770     -7.230790      6.647095
  C       2.965057     -8.196543      6.521285
  C       4.035039     -7.952316      7.565718
  C       4.200498     -8.829072      8.644792
  C       5.167054     -8.586451      9.624700
  C       5.985328     -7.459166      9.536394
  C       5.830613     -6.577749      8.461973
  C       4.863311     -6.823108      7.487442
  C       1.673156     -6.144867      5.775226
  C       0.626266     -5.233771      5.915322
  H      -4.232867     -1.874724      0.128561
  H      -2.489699     -1.947411     -0.228613
  H      -3.201994     -0.448865      0.402055
  H      -3.715110     -1.472935      2.550385
  H      -1.443765     -0.463981      2.133510
  H      -1.629171     -1.552086      3.526911
  H      -0.719202     -3.824533      3.507972
  H       1.128366     -5.297402      2.747903
  H       2.956604     -4.860662     -0.437239
  H       2.646820     -5.943866      0.929323
  H       5.007671     -3.724289     -0.557031
  H       7.143653     -2.990134      0.475687
  H       7.531616     -3.322332      2.916367
  H       5.760793     -4.393513      4.310160
  H       3.626244     -5.107007      3.274136
  H       1.994109     -2.543274     -0.444741
  H       0.138828     -1.088033      0.308452
  H      -7.176630     -5.385124      5.928830
  H      -8.653649     -4.424206      5.645113
  H      -8.337838     -5.869512      4.665150
  H      -6.702180     -3.262980      4.688553
  H      -7.373240     -3.067169      2.309478
  H      -8.494671     -4.433300      2.498176
  H     -10.672330     -4.115596      3.533839
  H     -12.363987     -2.592049      4.506112
  H     -11.624526      1.022224      5.362460
  H     -12.921727      0.109413      4.583542
  H     -14.608899     -0.660925      5.995090
  H     -15.407484     -1.461215      8.207642
  H     -13.800632     -1.716797     10.097279
  H     -11.392604     -1.168963      9.749497
  H     -10.600160     -0.387714      7.531963
  H      -9.439463      0.558208      4.658308
  H      -7.741805     -0.971599      3.697250
  H      -4.493933     -6.226580      7.035809
  H      -2.890556     -6.921390      7.373978
  H      -3.543842     -5.664604      8.438979
  H      -3.520468     -4.007215      6.620609
  H      -1.229431     -3.497712      6.463280
  H      -1.611390     -4.105220      8.085417
  H      -0.895039     -6.579084      8.634031
  H       0.958495     -8.189089      8.387598
  H       3.403860     -8.099652      5.516014
  H       2.600522     -9.230709      6.617574
  H       3.564584     -9.714920      8.715985
  H       5.281712     -9.281975     10.458318
  H       6.742219     -7.267332     10.298807
  H       6.468048     -5.694952      8.382824
  H       4.742002     -6.125607      6.654648
  H       2.404335     -6.008129      4.974610
  H       0.553308     -4.389497      5.227312
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.995394121073
  N      -3.170650     -3.421508      2.119449
  C      -2.826353     -4.328232      1.021548
  C      -2.648243     -5.734280      1.578489
  N      -3.698770     -6.032771      2.595850
  C      -5.006891     -6.391339      1.960769
  C      -6.154815     -6.099768      2.919810
  N      -5.910964     -4.802833      3.565474
  Mo     -4.015334     -4.259504      3.712878
  N      -2.915167     -5.204338      5.071355
  C      -2.315695     -6.455778      4.603612
  C      -3.243122     -7.077798      3.563923
  H      -2.168731     -7.189737      5.414271
  H      -1.311982     -6.287516      4.171090
  H      -4.141594     -7.461848      4.066324
  H      -2.763258     -7.907793      3.013744
  H      -7.091653     -6.112241      2.331100
  H      -6.252441     -6.920357      3.660751
  H      -5.103537     -5.750336      1.073373
  H      -4.995164     -7.446589      1.632583
  H      -1.879544     -4.046405      0.528204
  H      -3.602716     -4.325121      0.228493
  H      -1.682869     -5.796115      2.096926
  H      -2.666004     -6.495004      0.776315
  C      -3.216847     -1.541176      0.447833
  C      -2.964344     -1.992293      1.890587
  C      -1.568413     -1.514797      2.412274
  C      -0.409015     -2.351241      1.955030
  C      -0.103526     -3.542218      2.631709
  C       0.924624     -4.375532      2.194790
  C       1.701415     -4.038662      1.078393
  C       2.859770     -4.910353      0.641335
  C       4.170879     -4.498056      1.283250
  C       5.159172     -3.838361      0.542761
  C       6.354878     -3.433479      1.142342
  C       6.580779     -3.686499      2.496656
  C       5.602724     -4.347170      3.245887
  C       4.410195     -4.746136      2.642414
  C       1.409605     -2.841930      0.410120
  C       0.369482     -2.014956      0.838317
  C      -7.844859     -5.010791      5.140577
  C      -7.091137     -4.145787      4.124440
  C      -8.035510     -3.597528      3.016516
  C      -9.089375     -2.667601      3.548542
  C     -10.404603     -3.097512      3.786597
  C     -11.355614     -2.241845      4.338799
  C     -11.028532     -0.918861      4.670670
  C     -12.060688     -0.002111      5.290486
  C     -12.537263     -0.477815      6.647454
  C     -13.887111     -0.769280      6.878096
  C     -14.322005     -1.216005      8.129420
  C     -13.407312     -1.377494      9.170945
  C     -12.056074     -1.090410      8.951869
  C     -11.626807     -0.647786      7.701165
  C      -9.720142     -0.484480      4.428814
  C      -8.767649     -1.343358      3.877478
  C      -3.499277     -5.984683      7.375476
  C      -2.883800     -4.887257      6.496796
  C      -1.498714     -4.397115      7.019103
  C      -0.352001     -5.366718      6.916999
  C      -0.205050     -6.445257      7.805332
  C       0.846142     -7.351858      7.673509
  C       1.796289     -7.212974      6.651943
  C       2.960150     -8.174187      6.531624
  C       4.022542     -7.925340      7.582636
  C       4.171228     -8.788683      8.674921
  C       5.129587     -8.539392      9.661034
  C       5.956376     -7.418809      9.565989
  C       5.818642     -6.550905      8.478410
  C       4.859438     -6.802986      7.497549
  C       1.666683     -6.125686      5.781340
  C       0.616238     -5.217840      5.915284
  H      -4.206640     -1.873082      0.102369
  H      -2.460835     -1.939829     -0.244196
  H      -3.182192     -0.444028      0.382520
  H      -3.700111     -1.466504      2.528444
  H      -1.424333     -0.461938      2.119160
  H      -1.615824     -1.549286      3.512022
  H      -0.711406     -3.825413      3.493082
  H       1.130867     -5.304057      2.734071
  H       2.966559     -4.861220     -0.452502
  H       2.641199     -5.958719      0.899026
  H       4.988277     -3.639573     -0.518181
  H       7.112902     -2.920477      0.547350
  H       7.514746     -3.373800      2.966585
  H       5.770880     -4.553478      4.305007
  H       3.647210     -5.254950      3.235418
  H       2.007962     -2.551983     -0.457512
  H       0.159335     -1.088798      0.297230
  H      -7.149866     -5.384199      5.907134
  H      -8.636447     -4.433330      5.638582
  H      -8.321326     -5.877220      4.656223
  H      -6.702105     -3.260050      4.661790
  H      -7.396618     -3.070322      2.290159
  H      -8.512293     -4.439767      2.490569
  H     -10.682778     -4.124424      3.536161
  H     -12.369513     -2.605652      4.523616
  H     -11.629140      1.007447      5.383953
  H     -12.931492      0.088833      4.621694
  H     -14.606302     -0.644150      6.064768
  H     -15.378697     -1.439509      8.288528
  H     -13.743052     -1.726402     10.149001
  H     -11.333421     -1.214662      9.760748
  H     -10.567830     -0.437911      7.532277
  H      -9.445196      0.545056      4.672664
  H      -7.752769     -0.979676      3.694886
  H      -4.511475     -6.220270      7.016249
  H      -2.908863     -6.911428      7.365251
  H      -3.569482     -5.651528      8.421856
  H      -3.538935     -3.999765      6.601796
  H      -1.247974     -3.489235      6.449150
  H      -1.633841     -4.094070      8.071429
  H      -0.920032     -6.572466      8.620953
  H       0.938754     -8.176744      8.384707
  H       3.404655     -8.073277      5.529300
  H       2.599619     -9.210112      6.623564
  H       3.528795     -9.669406      8.751208
  H       5.231376     -9.224488     10.504893
  H       6.707028     -7.221967     10.333273
  H       6.462869     -5.673563      8.393915
  H       4.750680     -6.115999      6.654313
  H       2.403463     -5.984752      4.986659
  H       0.545943     -4.373177      5.227535
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -5979.977400569067
  N      -3.147208     -3.411613      2.085361
  C      -2.801043     -4.320763      0.990650
  C      -2.632957     -5.727378      1.549703
  N      -3.693759     -6.022504      2.557057
  C      -4.996557     -6.378678      1.910732
  C      -6.153021     -6.084112      2.858130
  N      -5.911914     -4.788567      3.507079
  Mo     -4.016782     -4.246675      3.668415
  N      -2.941734     -5.193999      5.043645
  C      -2.337413     -6.445891      4.583720
  C      -3.251282     -7.066917      3.532129
  H      -2.203921     -7.181010      5.395910
  H      -1.327381     -6.279568      4.165793
  H      -4.156462     -7.450002      4.023303
  H      -2.765260     -7.898313      2.989535
  H      -7.083452     -6.089977      2.258786
  H      -6.263034     -6.906331      3.595756
  H      -5.082868     -5.738931      1.021188
  H      -4.984913     -7.434410      1.583917
  H      -1.850289     -4.043075      0.502726
  H      -3.572382     -4.315664      0.192627
  H      -1.671414     -5.794706      2.074794
  H      -2.647467     -6.486995      0.746337
  C      -3.175858     -1.532489      0.412318
  C      -2.935084     -1.983142      1.857143
  C      -1.540140     -1.510127      2.386263
  C      -0.383891     -2.351885      1.931526
  C      -0.087289     -3.545900      2.606745
  C       0.934891     -4.386111      2.169361
  C       1.713528     -4.054125      1.053024
  C       2.865304     -4.933835      0.612286
  C       4.171440     -4.547936      1.280864
  C       5.132984     -3.787422      0.603960
  C       6.315762     -3.398401      1.237701
  C       6.556429     -3.770023      2.562428
  C       5.607177     -4.533965      3.247092
  C       4.426588     -4.916370      2.609517
  C       1.431345     -2.853786      0.386877
  C       0.397921     -2.019010      0.816199
  C      -7.815497     -5.018028      5.114853
  C      -7.090296     -4.145701      4.085310
  C      -8.059937     -3.607822      2.994931
  C      -9.108556     -2.682890      3.546558
  C     -10.420777     -3.115794      3.795692
  C     -11.366812     -2.264952      4.363516
  C     -11.037478     -0.943895      4.701560
  C     -12.063023     -0.033318      5.340219
  C     -12.508718     -0.508030      6.708323
  C     -13.858263     -0.764456      6.979515
  C     -14.266183     -1.206077      8.241510
  C     -13.324189     -1.398332      9.253216
  C     -11.973211     -1.146694      8.993473
  C     -11.570950     -0.708846      7.732004
  C      -9.731737     -0.507155      4.449793
  C      -8.784418     -1.361065      3.881969
  C      -3.533813     -5.967421      7.347650
  C      -2.914520     -4.872093      6.468248
  C      -1.532572     -4.379957      6.995507
  C      -0.381797     -5.345819      6.903721
  C      -0.240356     -6.426548      7.790340
  C       0.816963     -7.327691      7.669096
  C       1.779314     -7.180721      6.660223
  C       2.951133     -8.133895      6.549694
  C       3.999915     -7.876983      7.612270
  C       4.118394     -8.715965      8.727063
  C       5.062143     -8.454873      9.723884
  C       5.904417     -7.346768      9.617509
  C       5.797261     -6.503412      8.507534
  C       4.852489     -6.767395      7.515746
  C       1.654988     -6.091004      5.791920
  C       0.598413     -5.188879      5.914924
  H      -4.159920     -1.869884      0.056152
  H      -2.409619     -1.925939     -0.271460
  H      -3.147144     -0.435094      0.347919
  H      -3.673474     -1.454546      2.489638
  H      -1.389882     -0.457822      2.093875
  H      -1.592174     -1.543753      3.485766
  H      -0.697777     -3.826377      3.466834
  H       1.134920     -5.315356      2.709681
  H       2.984030     -4.862153     -0.479009
  H       2.630790     -5.984130      0.845275
  H       4.950317     -3.495387     -0.433267
  H       7.053128     -2.806257      0.692442
  H       7.481095     -3.470336      3.058640
  H       5.788499     -4.834677      4.281141
  H       3.686079     -5.511225      3.149203
  H       2.032249     -2.567173     -0.480099
  H       0.195651     -1.089811      0.277449
  H      -7.101315     -5.381749      5.868367
  H      -8.604746     -4.449564      5.626982
  H      -8.290318     -5.890908      4.640510
  H      -6.702055     -3.254434      4.614501
  H      -7.438078     -3.076384      2.256659
  H      -8.542696     -4.452038      2.478036
  H     -10.700468     -4.141229      3.541079
  H     -12.378550     -2.631251      4.555130
  H     -11.637511      0.979984      5.421894
  H     -12.948119      0.050469      4.689530
  H     -14.598187     -0.615990      6.189010
  H     -15.323091     -1.402064      8.432257
  H     -13.638566     -1.743790     10.239559
  H     -11.229323     -1.295853      9.778541
  H     -10.512350     -0.527585      7.531129
  H      -9.455304      0.520935      4.697936
  H      -7.772126     -0.994434      3.690826
  H      -4.542362     -6.208094      6.981481
  H      -2.941293     -6.892796      7.349595
  H      -3.614674     -5.627396      8.391179
  H      -3.571354     -3.985630      6.568251
  H      -1.280512     -3.473467      6.423697
  H      -1.673248     -4.073480      8.046237
  H      -0.964003     -6.559999      8.597271
  H       0.903813     -8.154187      8.379110
  H       3.405651     -8.025789      5.552700
  H       2.597776     -9.172873      6.633944
  H       3.464104     -9.587157      8.811910
  H       5.140749     -9.121033     10.585194
  H       6.643945     -7.141071     10.393217
  H       6.453830     -5.636212      8.414060
  H       4.766348     -6.099496      6.654692
  H       2.401511     -5.942651      5.007843
  H       0.532840     -4.343524      5.227669
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.995449927961
  N      -3.146452     -3.412911      2.097686
  C      -2.799848     -4.321038      1.002238
  C      -2.633452     -5.728399      1.559767
  N      -3.695633     -6.023106      2.565440
  C      -4.997849     -6.376512      1.916156
  C      -6.155655     -6.080986      2.860787
  N      -5.914576     -4.786867      3.512334
  Mo     -4.018690     -4.248418      3.678920
  N      -2.945168     -5.197344      5.053702
  C      -2.341295     -6.449074      4.592841
  C      -3.254941     -7.068809      3.539936
  H      -2.208610     -7.184854      5.404565
  H      -1.330941     -6.282986      4.175495
  H      -4.160765     -7.451934      4.029904
  H      -2.768896     -7.899928      2.996953
  H      -7.084413     -6.084656      2.258840
  H      -6.269044     -6.903941      3.597218
  H      -5.081351     -5.735326      1.027415
  H      -4.987119     -7.431810      1.587869
  H      -1.848284     -4.043693      0.515605
  H      -3.570353     -4.314261      0.203419
  H      -1.672590     -5.797358      2.085858
  H      -2.647823     -6.487132      0.755578
  C      -3.172006     -1.532216      0.426370
  C      -2.932743     -1.984439      1.870992
  C      -1.537660     -1.512735      2.400729
  C      -0.382801     -2.355571      1.944440
  C      -0.086379     -3.550717      2.617845
  C       0.934527     -4.391312      2.177926
  C       1.711817     -4.058531      1.060665
  C       2.862110     -4.938433      0.616476
  C       4.169744     -4.554735      1.282791
  C       5.130071     -3.794004      0.604574
  C       6.314702     -3.406686      1.235904
  C       6.558392     -3.780284      2.559404
  C       5.610217     -4.544542      3.245321
  C       4.427820     -4.925205      2.610168
  C       1.429769     -2.857137      0.396601
  C       0.397842     -2.022037      0.828541
  C      -7.830601     -5.013223      5.110497
  C      -7.093899     -4.143451      4.086954
  C      -8.056757     -3.603090      2.992175
  C      -9.105668     -2.677274      3.542037
  C     -10.419303     -3.109108      3.785980
  C     -11.366262     -2.258552      4.352823
  C     -11.036639     -0.938700      4.695010
  C     -12.063131     -0.028569      5.332839
  C     -12.513047     -0.506177      6.698648
  C     -13.863477     -0.762071      6.965907
  C     -14.274871     -1.206338      8.225923
  C     -13.335563     -1.401798      9.239502
  C     -11.983734     -1.150727      8.983687
  C     -11.578008     -0.710261      7.724265
  C      -9.729633     -0.502775      4.448231
  C      -8.781271     -1.356447      3.881463
  C      -3.536593     -5.973810      7.356823
  C      -2.917519     -4.877608      6.478501
  C      -1.534449     -4.385590      7.003256
  C      -0.382333     -5.349607      6.907930
  C      -0.235212     -6.431275      7.792533
  C       0.824379     -7.329360      7.666320
  C       1.782984     -7.178203      6.654300
  C       2.957396     -8.127467      6.537747
  C       4.009715     -7.868894      7.596401
  C       4.135811     -8.708997      8.709492
  C       5.083078     -8.446041      9.702561
  C       5.921182     -7.334971      9.594025
  C       5.806357     -6.490500      8.485692
  C       4.858177     -6.756332      7.497727
  C       1.652704     -6.087707      5.788120
  C       0.594274     -5.188770      5.916121
  H      -4.156120     -1.868351      0.069098
  H      -2.405645     -1.925743     -0.257213
  H      -3.142226     -0.434784      0.363019
  H      -3.671180     -1.455814      2.503486
  H      -1.386599     -0.460369      2.109057
  H      -1.589365     -1.547003      3.500229
  H      -0.695972     -3.831754      3.478436
  H       1.134407     -5.321424      2.716834
  H       2.978856     -4.865117     -0.474942
  H       2.627211     -5.988902      0.848321
  H       4.945013     -3.500411     -0.431781
  H       7.051133     -2.814296      0.689629
  H       7.484493     -3.481931      3.053698
  H       5.793863     -4.846850      4.278486
  H       3.688261     -5.520288      3.150753
  H       2.029597     -2.569955     -0.470932
  H       0.195629     -1.092000      0.291195
  H      -7.130070     -5.387867      5.878629
  H      -8.621300     -4.440136      5.615141
  H      -8.306115     -5.882413      4.630146
  H      -6.706312     -3.253708      4.619094
  H      -7.430965     -3.072097      2.256994
  H      -8.538812     -4.445831      2.472236
  H     -10.699292     -4.133693      3.528253
  H     -12.378976     -2.624221      4.540491
  H     -11.636843      0.984101      5.418241
  H     -12.946259      0.057695      4.679809
  H     -14.601353     -0.611111      6.173974
  H     -15.332406     -1.401869      8.413641
  H     -13.652680     -1.749311     10.224255
  H     -11.241905     -1.302379      9.770238
  H     -10.518756     -0.529446      7.526439
  H      -9.452870      0.524431      4.699666
  H      -7.767948     -0.990500      3.694514
  H      -4.545520     -6.213492      6.991078
  H      -2.944424     -6.899418      7.356930
  H      -3.616473     -5.635240      8.400880
  H      -3.574002     -3.991077      6.580592
  H      -1.284452     -3.478546      6.431446
  H      -1.673005     -4.080002      8.054511
  H      -0.955781     -6.567821      8.601685
  H       0.915996     -8.156678      8.374774
  H       3.407715     -8.016255      5.539189
  H       2.607628     -9.167692      6.621651
  H       3.484844     -9.582494      8.796023
  H       5.167696     -9.113076     10.562614
  H       6.663407     -7.127831     10.366770
  H       6.459608     -5.620969      8.390502
  H       4.766113     -6.087532      6.637981
  H       2.396148     -5.936086      5.001770
  H       0.524250     -4.342571      5.230249
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.995526337871
  N      -3.126148     -3.406665      2.081559
  C      -2.781147     -4.319413      0.990319
  C      -2.623762     -5.726317      1.552526
  N      -3.694028     -6.014635      2.551538
  C      -4.992354     -6.365659      1.894683
  C      -6.156532     -6.062333      2.828510
  N      -5.914328     -4.769443      3.481189
  Mo     -4.018070     -4.235726      3.657142
  N      -2.967216     -5.185586      5.047534
  C      -2.363276     -6.440180      4.594902
  C      -3.266764     -7.058949      3.533570
  H      -2.243550     -7.176438      5.408386
  H      -1.347817     -6.279572      4.188914
  H      -4.178466     -7.438730      4.015500
  H      -2.777226     -7.893586      2.999197
  H      -7.079273     -6.057125      2.216587
  H      -6.284483     -6.885708      3.562294
  H      -5.066186     -5.728435      1.001890
  H      -4.984659     -7.422422      1.570932
  H      -1.826840     -4.047446      0.506358
  H      -3.548267     -4.312561      0.188076
  H      -1.664828     -5.800191      2.081858
  H      -2.638041     -6.485111      0.748315
  C      -3.134578     -1.531666      0.403939
  C      -2.907101     -1.979238      1.851864
  C      -1.512840     -1.510337      2.387723
  C      -0.362605     -2.358698      1.931367
  C      -0.078496     -3.558930      2.600344
  C       0.932915     -4.408793      2.157052
  C       1.711751     -4.081459      1.039989
  C       2.851943     -4.972638      0.589497
  C       4.157174     -4.618718      1.279454
  C       5.088504     -3.763088      0.676490
  C       6.260739     -3.397196      1.341548
  C       6.521848     -3.888101      2.623800
  C       5.605440     -4.748956      3.233286
  C       4.434728     -5.108982      2.564017
  C       1.442685     -2.874200      0.380342
  C       0.420813     -2.028685      0.816285
  C      -7.825059     -5.002527      5.083573
  C      -7.091181     -4.129253      4.063545
  C      -8.057941     -3.584046      2.975327
  C      -9.106270     -2.663401      3.536071
  C     -10.424053     -3.092487      3.761332
  C     -11.369500     -2.249790      4.341869
  C     -11.034081     -0.940419      4.718001
  C     -12.057122     -0.041373      5.376102
  C     -12.498537     -0.541052      6.737184
  C     -13.852075     -0.758521      7.022772
  C     -14.256267     -1.219363      8.278890
  C     -13.306406     -1.471236      9.270213
  C     -11.951724     -1.258892      8.996008
  C     -11.553239     -0.801382      7.740116
  C      -9.722745     -0.507320      4.489643
  C      -8.776074     -1.353196      3.908290
  C      -3.554568     -5.948077      7.356075
  C      -2.935418     -4.856576      6.470627
  C      -1.552993     -4.362417      6.993513
  C      -0.396356     -5.321396      6.901399
  C      -0.249220     -6.406041      7.782301
  C       0.815445     -7.298684      7.659142
  C       1.779245     -7.139236      6.653324
  C       2.959348     -8.082062      6.537132
  C       4.006213     -7.816536      7.599627
  C       4.112329     -8.633222      8.732021
  C       5.053062     -8.358714      9.727857
  C       5.904799     -7.259643      9.602988
  C       5.810673     -6.438871      8.475144
  C       4.868583     -6.716156      7.484370
  C       1.648914     -6.045523      5.791059
  C       0.586093     -5.151275      5.916915
  H      -4.111909     -1.875947      0.036124
  H      -2.356787     -1.919869     -0.269691
  H      -3.113210     -0.434080      0.339259
  H      -3.648509     -1.445805      2.476864
  H      -1.355486     -0.458359      2.097518
  H      -1.568498     -1.544859      3.486975
  H      -0.690531     -3.836912      3.459535
  H       1.124813     -5.340949      2.695124
  H       2.977725     -4.877029     -0.499116
  H       2.599216     -6.023588      0.796721
  H       4.889684     -3.377901     -0.326985
  H       6.974631     -2.730819      0.853956
  H       7.438856     -3.606419      3.144459
  H       5.804970     -5.144298      4.231527
  H       3.719564     -5.783767      3.042336
  H       2.044944     -2.590745     -0.486725
  H       0.228954     -1.093867      0.283681
  H      -7.126568     -5.372161      5.854427
  H      -8.621793     -4.434227      5.584597
  H      -8.294122     -5.874915      4.602323
  H      -6.702375     -3.239694      4.595954
  H      -7.433538     -3.043780      2.245150
  H      -8.541189     -4.420495      2.446860
  H     -10.707985     -4.109518      3.479474
  H     -12.385436     -2.614236      4.513825
  H     -11.630995      0.970211      5.475476
  H     -12.944100      0.056113      4.729982
  H     -14.597586     -0.564302      6.247548
  H     -15.316383     -1.384149      8.480977
  H     -13.617651     -1.832424     10.251908
  H     -11.201733     -1.455505      9.764653
  H     -10.492091     -0.651751      7.527414
  H      -9.441231      0.511731      4.767400
  H      -7.759599     -0.988347      3.736419
  H      -4.562396     -6.192251      6.990103
  H      -2.961895     -6.873248      7.367520
  H      -3.638600     -5.599667      8.396778
  H      -3.592631     -3.970753      6.568724
  H      -1.305316     -3.456296      6.418968
  H      -1.691203     -4.054343      8.044308
  H      -0.973787     -6.550225      8.586613
  H       0.905293     -8.128421      8.364936
  H       3.412629     -7.963195      5.540849
  H       2.616166     -9.124868      6.614771
  H       3.450841     -9.497529      8.830893
  H       5.122321     -9.007553     10.603071
  H       6.642275     -7.044137     10.377982
  H       6.474749     -5.579130      8.367173
  H       4.791233     -6.065966      6.608932
  H       2.395005     -5.887895      5.008093
  H       0.515734     -4.305005      5.231672
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.995574471894
  N      -3.098693     -3.401812      2.068583
  C      -2.760635     -4.327219      0.986613
  C      -2.616095     -5.730136      1.562649
  N      -3.696194     -6.002570      2.555600
  C      -4.990500     -6.352057      1.892104
  C      -6.160810     -6.032378      2.812424
  N      -5.914798     -4.737187      3.458076
  Mo     -4.016914     -4.211065      3.640935
  N      -2.991841     -5.155741      5.052425
  C      -2.392037     -6.418274      4.617076
  C      -3.286985     -7.040464      3.551603
  H      -2.287506     -7.149455      5.437207
  H      -1.371370     -6.269092      4.221107
  H      -4.205996     -7.410175      4.027779
  H      -2.796857     -7.883969      3.031996
  H      -7.076911     -6.020238      2.189784
  H      -6.305864     -6.851076      3.548363
  H      -5.052509     -5.724316      0.991383
  H      -4.988837     -7.412221      1.579596
  H      -1.803731     -4.067157      0.501568
  H      -3.525862     -4.322792      0.182468
  H      -1.659582     -5.806790      2.096344
  H      -2.631167     -6.494213      0.763479
  C      -3.093687     -1.546219      0.370284
  C      -2.871782     -1.978015      1.823824
  C      -1.475547     -1.509067      2.356946
  C      -0.330903     -2.369660      1.910375
  C      -0.064256     -3.568810      2.587529
  C       0.940788     -4.431755      2.156920
  C       1.730070     -4.119995      1.043802
  C       2.865125     -5.026449      0.608708
  C       4.155742     -4.710664      1.347028
  C       5.077406     -3.783832      0.839054
  C       6.226770     -3.449724      1.557353
  C       6.474100     -4.041701      2.800131
  C       5.569264     -4.973085      3.314819
  C       4.422534     -5.305089      2.590542
  C       1.477335     -2.914418      0.373560
  C       0.462083     -2.054438      0.797764
  C      -7.822384     -4.971061      5.060981
  C      -7.088155     -4.096189      4.045583
  C      -8.055808     -3.545647      2.960618
  C      -9.110903     -2.636688      3.528636
  C     -10.431659     -3.069228      3.726950
  C     -11.382029     -2.241547      4.320148
  C     -11.048683     -0.944011      4.737482
  C     -12.075334     -0.065778      5.417019
  C     -12.504357     -0.594695      6.771516
  C     -13.857869     -0.783545      7.077196
  C     -14.251241     -1.267420      8.327728
  C     -13.290379     -1.572295      9.293432
  C     -11.935919     -1.388849      8.999107
  C     -11.548222     -0.907854      7.748391
  C      -9.734427     -0.506909      4.534646
  C      -8.782953     -1.337810      3.939456
  C      -3.572501     -5.888078      7.372264
  C      -2.953827     -4.807651      6.471439
  C      -1.570684     -4.309795      6.988199
  C      -0.410159     -5.263434      6.889934
  C      -0.259271     -6.356157      7.759834
  C       0.804461     -7.248127      7.623219
  C       1.763318     -7.080140      6.614055
  C       2.940389     -8.024700      6.478095
  C       4.005043     -7.754398      7.521815
  C       4.101648     -8.536242      8.679288
  C       5.057013     -8.251943      9.657862
  C       5.933884     -7.178501      9.490197
  C       5.850608     -6.393439      8.336453
  C       4.893076     -6.680004      7.363081
  C       1.630852     -5.976754      5.764173
  C       0.570229     -5.082039      5.905477
  H      -4.067772     -1.897608      0.000788
  H      -2.310375     -1.938222     -0.294585
  H      -3.076344     -0.449256      0.295045
  H      -3.612101     -1.433505      2.440596
  H      -1.310249     -0.461302      2.056087
  H      -1.533509     -1.531115      3.456337
  H      -0.684773     -3.835164      3.443379
  H       1.121838     -5.360063      2.704948
  H       3.021689     -4.908782     -0.473689
  H       2.586794     -6.076082      0.784932
  H       4.890105     -3.320318     -0.133192
  H       6.933585     -2.728719      1.142973
  H       7.372789     -3.783129      3.363327
  H       5.759858     -5.447425      4.279957
  H       3.714366     -6.035098      2.996464
  H       2.087273     -2.643545     -0.492087
  H       0.284276     -1.120343      0.259335
  H      -7.128091     -5.335694      5.833236
  H      -8.624331     -4.405524      5.557195
  H      -8.286762     -5.845773      4.579042
  H      -6.697359     -3.207193      4.578172
  H      -7.430997     -2.991483      2.240646
  H      -8.533211     -4.376419      2.418452
  H     -10.713545     -4.077858      3.415013
  H     -12.400235     -2.609261      4.470080
  H     -11.657217      0.947393      5.533435
  H     -12.966763      0.036998      4.778127
  H     -14.611612     -0.548663      6.321430
  H     -15.311551     -1.409107      8.545488
  H     -13.593004     -1.952290     10.270661
  H     -11.177433     -1.627824      9.747066
  H     -10.487510     -0.781561      7.519572
  H      -9.454431      0.503346      4.843870
  H      -7.764613     -0.969101      3.787898
  H      -4.579804     -6.138756      7.009067
  H      -2.979834     -6.812741      7.400485
  H      -3.659119     -5.522560      8.407010
  H      -3.610907     -3.921533      6.560968
  H      -1.328526     -3.403590      6.411207
  H      -1.703942     -4.001477      8.039734
  H      -0.981764     -6.510350      8.564127
  H       0.894864     -8.085622      8.319600
  H       3.377100     -7.905939      5.474538
  H       2.598145     -9.067173      6.561863
  H       3.420623     -9.380752      8.811269
  H       5.118732     -8.873490     10.553182
  H       6.683291     -6.956202     10.251649
  H       6.534564     -5.554526      8.194782
  H       4.823843     -6.058498      6.466287
  H       2.368801     -5.815127      4.973833
  H       0.496047     -4.231477      5.226864
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.995603058734
  N      -3.126500     -3.403224      2.070909
  C      -2.789392     -4.326025      0.985899
  C      -2.629520     -5.727900      1.560274
  N      -3.695449     -6.006691      2.566707
  C      -4.996106     -6.364791      1.919112
  C      -6.156241     -6.052591      2.855277
  N      -5.910587     -4.754031      3.494969
  Mo     -4.013901     -4.218110      3.657189
  N      -2.960189     -5.155691      5.053824
  C      -2.359379     -6.414920      4.610063
  C      -3.266132     -7.042139      3.556812
  H      -2.238963     -7.145033      5.428888
  H      -1.344768     -6.259613      4.199858
  H      -4.176581     -7.416568      4.045273
  H      -2.778669     -7.882605      3.029779
  H      -7.081396     -6.051208      2.246644
  H      -6.282601     -6.869603      3.596152
  H      -5.074456     -5.737623      1.019479
  H      -4.990353     -7.424991      1.606824
  H      -1.837820     -4.059312      0.493763
  H      -3.560798     -4.326485      0.187782
  H      -1.667402     -5.797408      2.084222
  H      -2.648576     -6.493341      0.762509
  C      -3.129223     -1.542467      0.376891
  C      -2.903811     -1.978253      1.828845
  C      -1.508683     -1.507094      2.362165
  C      -0.359083     -2.362097      1.916099
  C      -0.081547     -3.557277      2.596606
  C       0.930751     -4.412784      2.166922
  C       1.716902     -4.096854      1.052355
  C       2.857240     -4.996367      0.618703
  C       4.154141     -4.658483      1.333974
  C       5.094980     -3.792241      0.759961
  C       6.259917     -3.443299      1.445885
  C       6.503160     -3.959009      2.722248
  C       5.577397     -4.828678      3.303782
  C       4.414743     -5.175012      2.612696
  C       1.453822     -2.894975      0.379828
  C       0.431311     -2.043113      0.802650
  C      -7.822701     -4.976368      5.094041
  C      -7.084673     -4.106891      4.075317
  C      -8.047151     -3.559457      2.983285
  C      -9.104280     -2.646060      3.539634
  C     -10.424178     -3.079240      3.742405
  C     -11.377636     -2.245450      4.322232
  C     -11.048282     -0.941115      4.720527
  C     -12.079299     -0.054040      5.382273
  C     -12.523532     -0.569719      6.736700
  C     -13.878431     -0.782488      7.019449
  C     -14.285675     -1.256634      8.269421
  C     -13.337623     -1.526833      9.257724
  C     -11.981735     -1.319272      8.986425
  C     -11.580116     -0.848238      7.736400
  C      -9.735067     -0.503093      4.512843
  C      -8.780394     -1.340148      3.931656
  C      -3.535228     -5.896240      7.372488
  C      -2.918824     -4.813239      6.473884
  C      -1.533435     -4.318515      6.987900
  C      -0.378778     -5.279232      6.889345
  C      -0.233455     -6.369714      7.762987
  C       0.824067     -7.268875      7.627484
  C       1.783080     -7.109788      6.617068
  C       2.953999     -8.062321      6.487014
  C       4.012146     -7.808055      7.541279
  C       4.112879     -8.619826      8.677624
  C       5.063657     -8.353800      9.666037
  C       5.931562     -7.268822      9.529381
  C       5.843313     -6.453338      8.397219
  C       4.890437     -6.721622      7.414245
  C       1.656418     -6.008906      5.762810
  C       0.600229     -5.108310      5.901688
  H      -4.105342     -1.890692      0.009695
  H      -2.349334     -1.934373     -0.292027
  H      -3.109628     -0.445347      0.304508
  H      -3.644405     -1.437166      2.448213
  H      -1.348027     -0.458237      2.062980
  H      -1.566851     -1.531494      3.461583
  H      -0.698661     -3.826209      3.454763
  H       1.119678     -5.339483      2.715209
  H       3.001440     -4.897117     -0.467439
  H       2.592101     -6.045971      0.816563
  H       4.911186     -3.388877     -0.239233
  H       6.981267     -2.769429      0.980172
  H       7.413616     -3.688759      3.260319
  H       5.763779     -5.242948      4.296811
  H       3.689897     -5.852558      3.074242
  H       2.060408     -2.621088     -0.487230
  H       0.244659     -1.112353      0.261251
  H      -7.128785     -5.338679      5.867253
  H      -8.623827     -4.407343      5.587378
  H      -8.287848     -5.852082      4.614906
  H      -6.693119     -3.217521      4.606053
  H      -7.419175     -3.012087      2.261151
  H      -8.522492     -4.394641      2.445749
  H     -10.703304     -4.092654      3.443461
  H     -12.395228     -2.613277      4.476208
  H     -11.659196      0.958752      5.494035
  H     -12.963901      0.044992      4.733292
  H     -14.622557     -0.573816      6.246640
  H     -15.346849     -1.417345      8.469183
  H     -13.651262     -1.898709     10.234634
  H     -11.233062     -1.530627      9.752406
  H     -10.518010     -0.702185      7.526127
  H      -9.458388      0.512506      4.807389
  H      -7.762914     -0.971105      3.775569
  H      -4.545240     -6.142419      7.013829
  H      -2.944148     -6.822197      7.390518
  H      -3.614098     -5.537309      8.410049
  H      -3.574569     -3.926206      6.567974
  H      -1.287914     -3.413631      6.410362
  H      -1.664861     -4.009030      8.039165
  H      -0.955536     -6.515820      8.569110
  H       0.911570     -8.103951      8.327211
  H       3.399946     -7.943594      5.487422
  H       2.602566     -9.102405      6.563866
  H       3.438626     -9.473125      8.785491
  H       5.128527     -8.998646     10.544533
  H       6.677090     -7.060416     10.298578
  H       6.519787     -5.604565      8.280161
  H       4.817737     -6.076364      6.534959
  H       2.394631     -5.854464      4.971235
  H       0.530496     -4.258124      5.221661
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.995630942010
  N      -3.115730     -3.398816      2.065002
  C      -2.777682     -4.322332      0.980952
  C      -2.623710     -5.724805      1.555452
  N      -3.695138     -6.001856      2.556250
  C      -4.993068     -6.357686      1.901948
  C      -6.157804     -6.043939      2.831615
  N      -5.913199     -4.747161      3.475346
  Mo     -4.016583     -4.212373      3.644896
  N      -2.975215     -5.151379      5.049246
  C      -2.372345     -6.410777      4.608924
  C      -3.272907     -7.036945      3.549899
  H      -2.259040     -7.141586      5.428338
  H      -1.354492     -6.256462      4.206296
  H      -4.187047     -7.409901      4.032576
  H      -2.783258     -7.878516      3.026667
  H      -7.079096     -6.038122      2.217113
  H      -6.291459     -6.862345      3.569737
  H      -5.065144     -5.730602      1.001749
  H      -4.987376     -7.417935      1.589648
  H      -1.823916     -4.057705      0.491864
  H      -3.546520     -4.320863      0.180381
  H      -1.664004     -5.798009      2.083296
  H      -2.641272     -6.489513      0.756899
  C      -3.109656     -1.536464      0.372645
  C      -2.888539     -1.974312      1.824606
  C      -1.492774     -1.507824      2.359813
  C      -0.344932     -2.364065      1.911521
  C      -0.067568     -3.560712      2.589814
  C       0.943722     -4.416286      2.157694
  C       1.728356     -4.099622      1.042001
  C       2.865772     -5.000254      0.602500
  C       4.161757     -4.678091      1.326250
  C       5.096297     -3.788072      0.779385
  C       6.259631     -3.453618      1.474714
  C       6.508004     -4.009090      2.733321
  C       5.589040     -4.903180      3.287347
  C       4.427029     -5.233793      2.587081
  C       1.465594     -2.896185      0.372334
  C       0.444808     -2.043814      0.798116
  C      -7.821022     -4.978182      5.079616
  C      -7.087405     -4.105058      4.060495
  C      -8.053683     -3.556746      2.972659
  C      -9.110860     -2.647470      3.535770
  C     -10.429890     -3.084041      3.737697
  C     -11.384087     -2.255276      4.323465
  C     -11.056371     -0.952661      4.728928
  C     -12.087376     -0.071742      5.398431
  C     -12.515993     -0.587320      6.758108
  C     -13.868449     -0.791081      7.059134
  C     -14.262092     -1.262603      8.314396
  C     -13.302654     -1.539528      9.289825
  C     -11.949216     -1.341323      9.000172
  C     -11.561187     -0.872794      7.744855
  C      -9.744166     -0.511242      4.521937
  C      -8.788682     -1.343324      3.934832
  C      -3.553272     -5.888604      7.368087
  C      -2.935511     -4.806852      6.468727
  C      -1.550991     -4.311049      6.983295
  C      -0.395073     -5.270441      6.887318
  C      -0.249539     -6.361180      7.760655
  C       0.810326     -7.258037      7.627182
  C       1.771846     -7.095915      6.619674
  C       2.946727     -8.044035      6.492164
  C       4.000801     -7.785392      7.549294
  C       4.090808     -8.585923      8.694538
  C       5.036926     -8.314258      9.685782
  C       5.910709     -7.234660      9.543348
  C       5.833070     -6.430329      8.402559
  C       4.884913     -6.704432      7.416590
  C       1.644877     -5.994703      5.765943
  C       0.585937     -5.097243      5.902096
  H      -4.083707     -1.885739      0.001063
  H      -2.326143     -1.925651     -0.293713
  H      -3.091686     -0.439194      0.301922
  H      -3.628549     -1.431778      2.443395
  H      -1.329845     -0.458780      2.062334
  H      -1.550841     -1.533350      3.459174
  H      -0.683860     -3.830493      3.448266
  H       1.133310     -5.343194      2.705443
  H       3.014001     -4.888732     -0.481905
  H       2.594411     -6.050806      0.786412
  H       4.908645     -3.354049     -0.206110
  H       6.975938     -2.760463      1.030027
  H       7.417751     -3.751026      3.278480
  H       5.780194     -5.348605      4.265819
  H       3.706951     -5.929692      3.027290
  H       2.070992     -2.621486     -0.495293
  H       0.258784     -1.111633      0.258951
  H      -7.123613     -5.342132      5.852103
  H      -8.621757     -4.411392      5.576240
  H      -8.286520     -5.853337      4.600021
  H      -6.696606     -3.216051      4.592371
  H      -7.428772     -3.005993      2.250390
  H      -8.529519     -4.390943      2.434016
  H     -10.707547     -4.096095      3.432822
  H     -12.401004     -2.625631      4.475899
  H     -11.673775      0.944435      5.504267
  H     -12.978661      0.020100      4.757615
  H     -14.621390     -0.577260      6.296340
  H     -15.321559     -1.416186      8.528332
  H     -13.605540     -1.909493     10.270854
  H     -11.191686     -1.558215      9.755849
  H     -10.500962     -0.734197      7.520572
  H      -9.469236      0.503239      4.821909
  H      -7.772165     -0.971491      3.779047
  H      -4.561333     -6.138158      7.006231
  H      -2.960531     -6.813296      7.392368
  H      -3.637480     -5.526013      8.403989
  H      -3.591988     -3.920161      6.560508
  H      -1.305473     -3.406778      6.404648
  H      -1.683737     -3.999974      8.033900
  H      -0.972608     -6.509023      8.565533
  H       0.898151     -8.092782      8.327262
  H       3.394897     -7.922415      5.493904
  H       2.599494     -9.085655      6.566892
  H       3.412104     -9.435113      8.806768
  H       5.093777     -8.950469     10.571100
  H       6.652686     -7.021877     10.314780
  H       6.514000     -5.585745      8.280984
  H       4.819831     -6.067937      6.530409
  H       2.383886     -5.837905      4.975893
  H       0.516336     -4.246675      5.222360
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.995643258178
  N      -3.105682     -3.390950      2.055208
  C      -2.769623     -4.318959      0.974666
  C      -2.620180     -5.720051      1.553944
  N      -3.694553     -5.991461      2.552912
  C      -4.991502     -6.347182      1.896988
  C      -6.157718     -6.028848      2.823059
  N      -5.911819     -4.731702      3.465406
  Mo     -4.014858     -4.197600      3.634607
  N      -2.981939     -5.133697      5.046771
  C      -2.379846     -6.395431      4.612137
  C      -3.277589     -7.023343      3.552041
  H      -2.272050     -7.124618      5.433874
  H      -1.359969     -6.244676      4.213488
  H      -4.194150     -7.392603      4.033029
  H      -2.787713     -7.868209      3.034340
  H      -7.077233     -6.020562      2.205776
  H      -6.296194     -6.846160      3.561533
  H      -5.060316     -5.723393      0.994208
  H      -4.987182     -7.408584      1.588484
  H      -1.814915     -4.058298      0.485264
  H      -3.537837     -4.318529      0.173474
  H      -1.661317     -5.794906      2.083220
  H      -2.638630     -6.486770      0.757317
  C      -3.091181     -1.533860      0.357445
  C      -2.873235     -1.968017      1.810976
  C      -1.475887     -1.505259      2.345063
  C      -0.331670     -2.367066      1.898376
  C      -0.059258     -3.563483      2.579097
  C       0.949432     -4.423361      2.149821
  C       1.735729     -4.112147      1.033777
  C       2.870129     -5.017902      0.596854
  C       4.161755     -4.715586      1.337357
  C       5.096908     -3.806818      0.822792
  C       6.255310     -3.490143      1.533987
  C       6.498362     -4.082967      2.776741
  C       5.579095     -4.995505      3.298638
  C       4.421537     -5.308440      2.582339
  C       1.477071     -2.909586      0.360920
  C       0.459466     -2.052243      0.784519
  C      -7.816926     -4.965215      5.072714
  C      -7.084621     -4.090647      4.054230
  C      -8.051582     -3.539342      2.968714
  C      -9.112994     -2.637744      3.536306
  C     -10.432590     -3.078656      3.724925
  C     -11.391514     -2.258667      4.315184
  C     -11.067863     -0.961003      4.739504
  C     -12.102954     -0.091349      5.416902
  C     -12.522370     -0.616248      6.776130
  C     -13.873734     -0.810586      7.088499
  C     -14.259705     -1.288549      8.343590
  C     -13.293570     -1.581910      9.307638
  C     -11.941326     -1.393466      9.006569
  C     -11.560935     -0.918262      7.751317
  C      -9.755138     -0.515131      4.545561
  C      -8.795057     -1.338240      3.953222
  C      -3.560530     -5.861741      7.368063
  C      -2.940783     -4.783887      6.464936
  C      -1.555853     -4.288344      6.978411
  C      -0.399547     -5.247375      6.882788
  C      -0.254746     -6.340543      7.753214
  C       0.805205     -7.237142      7.617852
  C       1.767508     -7.072385      6.611526
  C       2.942505     -8.020237      6.481399
  C       3.996751     -7.762291      7.538504
  C       4.076925     -8.552918      8.691392
  C       5.022712     -8.280026      9.682476
  C       5.906149     -7.209274      9.532308
  C       5.838620     -6.415137      8.383845
  C       4.890597     -6.690404      7.398020
  C       1.641906     -5.968231      5.761346
  C       0.583013     -5.071125      5.899720
  H      -4.063787     -1.884941     -0.016130
  H      -2.305046     -1.923507     -0.305586
  H      -3.074301     -0.436724      0.284316
  H      -3.611671     -1.420808      2.427504
  H      -1.308714     -0.457627      2.044735
  H      -1.533793     -1.527278      3.444469
  H      -0.677106     -3.829228      3.437498
  H       1.136554     -5.348785      2.700887
  H       3.029725     -4.895313     -0.484721
  H       2.588245     -6.068159      0.765594
  H       4.913456     -3.343850     -0.150290
  H       6.971770     -2.781763      1.114307
  H       7.404528     -3.839261      3.334400
  H       5.766777     -5.469575      4.264243
  H       3.700691     -6.018187      2.999041
  H       2.083391     -2.639191     -0.507413
  H       0.277497     -1.120248      0.243695
  H      -7.118461     -5.329562      5.844525
  H      -8.617700     -4.399317      5.570334
  H      -8.282629     -5.840137      4.592941
  H      -6.692506     -3.202762      4.587144
  H      -7.427279     -2.981640      2.251155
  H      -8.523684     -4.371454      2.423636
  H     -10.706702     -4.087158      3.405519
  H     -12.408905     -2.632212      4.456192
  H     -11.697099      0.927658      5.526054
  H     -12.997526     -0.003173      4.780231
  H     -14.631867     -0.584175      6.334519
  H     -15.318443     -1.434512      8.566269
  H     -13.590372     -1.957177     10.288506
  H     -11.178556     -1.623583      9.753001
  H     -10.501607     -0.787689      7.518300
  H      -9.483805      0.495876      4.860086
  H      -7.778439     -0.962712      3.807310
  H      -4.568120     -6.112514      7.005732
  H      -2.968566     -6.786695      7.398348
  H      -3.646721     -5.493791      8.401964
  H      -3.596617     -3.896538      6.553684
  H      -1.310214     -3.384684      6.398793
  H      -1.688122     -3.976157      8.028782
  H      -0.978238     -6.490935      8.557191
  H       0.892079     -8.073824      8.315700
  H       3.390403     -7.895838      5.483362
  H       2.595835     -9.062212      6.553552
  H       3.390878     -9.395397      8.809459
  H       5.072036     -8.908467     10.573767
  H       6.647994     -6.995756     10.303654
  H       6.527057     -5.577586      8.256166
  H       4.833059     -6.062275      6.505384
  H       2.380132     -5.809332      4.971015
  H       0.514195     -4.218581      5.222465
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.995652747393
  N      -3.105198     -3.386358      2.053400
  C      -2.770529     -4.315948      0.973840
  C      -2.620900     -5.716331      1.554895
  N      -3.693882     -5.985794      2.555841
  C      -4.992069     -6.341967      1.902555
  C      -6.156266     -6.022729      2.830898
  N      -5.908750     -4.724924      3.471384
  Mo     -4.011485     -4.190486      3.635781
  N      -2.976087     -5.124902      5.047458
  C      -2.375561     -6.387603      4.613243
  C      -3.275648     -7.016489      3.555684
  H      -2.266750     -7.115884      5.435665
  H      -1.356326     -6.237978      4.212604
  H      -4.191514     -7.384399      4.039005
  H      -2.787185     -7.862452      3.038414
  H      -7.077268     -6.015310      2.215909
  H      -6.292771     -6.839164      3.570695
  H      -5.062601     -5.719056      0.999334
  H      -4.988347     -7.403707      1.595179
  H      -1.816308     -4.056305      0.482935
  H      -3.539737     -4.316430      0.173589
  H      -1.661400     -5.790697      2.083091
  H      -2.640884     -6.484334      0.759546
  C      -3.090263     -1.530860      0.354134
  C      -2.870894     -1.964058      1.807780
  C      -1.472111     -1.503102      2.339437
  C      -0.329683     -2.367274      1.892709
  C      -0.056961     -3.562272      2.575876
  C       0.950470     -4.423804      2.147044
  C       1.735146     -4.115847      1.028833
  C       2.868573     -5.023018      0.592948
  C       4.160720     -4.723624      1.333643
  C       5.103129     -3.826402      0.812221
  C       6.263762     -3.512803      1.521181
  C       6.501678     -4.097409      2.768789
  C       5.574731     -4.997961      3.297836
  C       4.414846     -5.307785      2.583781
  C       1.475769     -2.915084      0.353194
  C       0.459475     -2.056008      0.776487
  C      -7.814869     -4.955957      5.077776
  C      -7.080776     -4.081927      4.059983
  C      -8.045446     -3.528161      2.973733
  C      -9.110526     -2.630618      3.540667
  C     -10.430591     -3.074038      3.720017
  C     -11.393723     -2.258033      4.308995
  C     -11.073752     -0.962239      4.741620
  C     -12.113279     -0.097267      5.418127
  C     -12.534771     -0.626321      6.775162
  C     -13.886629     -0.822825      7.084111
  C     -14.274871     -1.304438      8.337101
  C     -13.310567     -1.599373      9.302520
  C     -11.957871     -1.408846      9.004838
  C     -11.575188     -0.929971      7.751659
  C      -9.760505     -0.513851      4.557039
  C      -8.796305     -1.332801      3.965650
  C      -3.555786     -5.851056      7.369013
  C      -2.934273     -4.774590      6.465429
  C      -1.548542     -4.280874      6.978654
  C      -0.393601     -5.241586      6.883026
  C      -0.250143     -6.334903      7.753529
  C       0.808697     -7.232778      7.618000
  C       1.771070     -7.069367      6.611521
  C       2.944684     -8.019000      6.481740
  C       3.997842     -7.764565      7.540790
  C       4.077052     -8.559342      8.690931
  C       5.022096     -8.290074      9.683727
  C       5.905730     -7.218850      9.538091
  C       5.839155     -6.420624      8.392418
  C       4.891901     -6.692300      7.404853
  C       1.646951     -5.965126      5.761234
  C       0.589111     -5.066730      5.899873
  H      -4.063975     -1.880720     -0.017722
  H      -2.305746     -1.922348     -0.309735
  H      -3.071763     -0.433806      0.280089
  H      -3.607600     -1.415174      2.424850
  H      -1.303523     -0.456130      2.037530
  H      -1.528679     -1.523720      3.438934
  H      -0.673506     -3.825378      3.436051
  H       1.138017     -5.348089      2.699879
  H       3.029369     -4.900768     -0.488475
  H       2.585089     -6.072973      0.761300
  H       4.923434     -3.369840     -0.164604
  H       6.985672     -2.813198      1.096138
  H       7.409654     -3.856547      3.324750
  H       5.758323     -5.465279      4.267527
  H       3.688275     -6.007707      3.007027
  H       2.080616     -2.647276     -0.516988
  H       0.277139     -1.125303      0.233550
  H      -7.116370     -5.322230      5.848136
  H      -8.614032     -4.388823      5.576488
  H      -8.282581     -5.829515      4.597451
  H      -6.687127     -3.195444      4.594105
  H      -7.419746     -2.967332      2.259874
  H      -8.513947     -4.359583      2.424461
  H     -10.701659     -4.081237      3.393961
  H     -12.411540     -2.633232      4.442385
  H     -11.710847      0.922728      5.530775
  H     -13.006458     -0.010479      4.779335
  H     -14.643427     -0.595222      6.329136
  H     -15.333961     -1.452051      8.557040
  H     -13.609158     -1.977505     10.281746
  H     -11.196456     -1.640172      9.752287
  H     -10.515441     -0.797877      7.521400
  H      -9.492236      0.495893      4.878182
  H      -7.779393     -0.955417      3.826817
  H      -4.564204     -6.099466      7.007403
  H      -2.965865     -6.777367      7.398471
  H      -3.640264     -5.483090      8.403051
  H      -3.588699     -3.886106      6.553799
  H      -1.301596     -3.377592      6.399057
  H      -1.680465     -3.968416      8.028996
  H      -0.973614     -6.484297      8.557714
  H       0.894671     -8.069562      8.315843
  H       3.394262     -7.893976      5.484548
  H       2.596186     -9.060525      6.551948
  H       3.390986     -9.402304      8.805462
  H       5.070675     -8.921702     10.572811
  H       6.646947     -7.008141     10.310821
  H       6.527736     -5.582659      8.268258
  H       4.835138     -6.061050      6.514353
  H       2.385315     -5.806815      4.970868
  H       0.521181     -4.213930      5.222793
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.995667955810
  N      -3.098242     -3.370018      2.044426
  C      -2.768704     -4.305316      0.968438
  C      -2.620700     -5.703452      1.555649
  N      -3.691076     -5.965700      2.561165
  C      -4.992080     -6.322772      1.914040
  C      -6.151787     -5.998867      2.846296
  N      -5.899417     -4.699106      3.481058
  Mo     -4.001178     -4.164917      3.633845
  N      -2.964046     -5.094370      5.047847
  C      -2.367190     -6.360135      4.616825
  C      -3.271581     -6.992257      3.564902
  H      -2.257688     -7.085575      5.441732
  H      -1.348739     -6.214154      4.212941
  H      -4.186540     -7.355782      4.053202
  H      -2.786267     -7.841960      3.050735
  H      -7.075701     -5.992439      2.235795
  H      -6.285689     -6.812411      3.589754
  H      -5.065398     -5.703275      1.008708
  H      -4.990649     -7.385786      1.610941
  H      -1.815405     -4.050284      0.473463
  H      -3.540385     -4.307982      0.170504
  H      -1.659814     -5.777612      2.081337
  H      -2.645317     -6.475321      0.764186
  C      -3.075960     -1.519188      0.340623
  C      -2.855567     -1.949950      1.794984
  C      -1.452613     -1.496478      2.322099
  C      -0.316259     -2.368319      1.874726
  C      -0.044789     -3.560820      2.563002
  C       0.956276     -4.429109      2.133115
  C       1.735783     -4.130933      1.008357
  C       2.862827     -5.044856      0.571035
  C       4.157102     -4.760435      1.313978
  C       5.113992     -3.881489      0.788046
  C       6.279446     -3.582183      1.495269
  C       6.507254     -4.163532      2.746384
  C       5.565337     -5.045371      3.280254
  C       4.400407     -5.340861      2.567760
  C       1.477425     -2.933048      0.327495
  C       0.467577     -2.066957      0.752127
  C      -7.806572     -4.924536      5.086936
  C      -7.068818     -4.051520      4.070724
  C      -8.028800     -3.491149      2.984086
  C      -9.105274     -2.607897      3.551642
  C     -10.426542     -3.059305      3.699870
  C     -11.402709     -2.258293      4.288073
  C     -11.094532     -0.970544      4.751957
  C     -12.147408     -0.123455      5.429977
  C     -12.569652     -0.667588      6.781107
  C     -13.922278     -0.863027      7.087808
  C     -14.312417     -1.356553      8.335525
  C     -13.349308     -1.664903      9.298061
  C     -11.995995     -1.475788      9.002493
  C     -11.611360     -0.984876      7.754465
  C      -9.779959     -0.514024      4.598434
  C      -8.802908     -1.317559      4.007007
  C      -3.545630     -5.812072      7.371508
  C      -2.919773     -4.740603      6.464836
  C      -1.531854     -4.251374      6.976185
  C      -0.380420     -5.216475      6.882731
  C      -0.241918     -6.309967      7.753926
  C       0.814267     -7.211210      7.620106
  C       1.778637     -7.051504      6.614921
  C       2.948847     -8.005834      6.487545
  C       3.996399     -7.761913      7.554600
  C       4.067835     -8.565801      8.699025
  C       5.008318     -8.306326      9.698757
  C       5.895145     -7.236006      9.566011
  C       5.836361     -6.428845      8.426210
  C       4.893596     -6.690743      7.431697
  C       1.659708     -5.947258      5.763856
  C       0.604309     -5.045509      5.900912
  H      -4.051808     -1.865870     -0.028641
  H      -2.294285     -1.915476     -0.323768
  H      -3.053121     -0.422354      0.264101
  H      -3.587453     -1.395013      2.412285
  H      -1.278162     -0.451232      2.017351
  H      -1.506506     -1.514456      3.421777
  H      -0.657695     -3.816483      3.428089
  H       1.142769     -5.351519      2.689428
  H       3.026920     -4.918843     -0.509449
  H       2.571192     -6.093650      0.733464
  H       4.941302     -3.427326     -0.191230
  H       7.012322     -2.896327      1.066586
  H       7.419116     -3.934895      3.301213
  H       5.741230     -5.509448      4.252942
  H       3.663086     -6.026300      2.995993
  H       2.078087     -2.672863     -0.547940
  H       0.286239     -1.138480      0.205023
  H      -7.107360     -5.296847      5.852832
  H      -8.600703     -4.354177      5.589827
  H      -8.280531     -5.794015      4.605245
  H      -6.670877     -3.168679      4.607829
  H      -7.400755     -2.919138      2.281186
  H      -8.486643     -4.319966      2.421966
  H     -10.687770     -4.060886      3.349358
  H     -12.421525     -2.639062      4.395872
  H     -11.757785      0.900373      5.553131
  H     -13.038528     -0.042033      4.787685
  H     -14.678320     -0.625109      6.335208
  H     -15.372080     -1.503119      8.553537
  H     -13.649383     -2.052491     10.273149
  H     -11.235347     -1.717735      9.747394
  H     -10.551013     -0.854307      7.526091
  H      -9.521469      0.490044      4.944441
  H      -7.785273     -0.934096      3.892238
  H      -4.555974     -6.055471      7.011898
  H      -2.960732     -6.741636      7.401247
  H      -3.626322     -5.441882      8.405083
  H      -3.570327     -3.849044      6.551298
  H      -1.281410     -3.350268      6.394732
  H      -1.662651     -3.936088      8.025882
  H      -0.966915     -6.456901      8.557241
  H       0.896411     -8.048161      8.318245
  H       3.405385     -7.877237      5.493993
  H       2.595497     -9.046303      6.549582
  H       3.379661     -9.408393      8.803500
  H       5.050865     -8.944901     10.583207
  H       6.632742     -7.033004     10.344285
  H       6.527460     -5.591513      8.312041
  H       4.842758     -6.052686      6.545671
  H       2.399998     -5.790408      4.974870
  H       0.539747     -4.192594      5.223523
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.995676670147
  N      -3.089731     -3.359239      2.042383
  C      -2.764881     -4.298884      0.968820
  C      -2.620450     -5.695682      1.560219
  N      -3.690327     -5.951650      2.567843
  C      -4.993085     -6.307180      1.923541
  C      -6.150223     -5.978263      2.857118
  N      -5.893362     -4.677357      3.487841
  Mo     -3.993748     -4.146537      3.635216
  N      -2.958359     -5.074771      5.051370
  C      -2.365089     -6.343292      4.623052
  C      -3.272310     -6.976348      3.574214
  H      -2.256117     -7.066741      5.449766
  H      -1.346816     -6.200711      4.217512
  H      -4.187504     -7.335892      4.064981
  H      -2.789857     -7.828921      3.062121
  H      -7.075446     -5.971399      2.248676
  H      -6.284351     -6.789430      3.603130
  H      -5.066341     -5.689458      1.016978
  H      -4.994625     -7.370910      1.622916
  H      -1.811630     -4.048660      0.471359
  H      -3.538003     -4.301566      0.172266
  H      -1.659233     -5.770793      2.085113
  H      -2.648410     -6.470116      0.771398
  C      -3.061120     -1.511901      0.335317
  C      -2.839862     -1.941012      1.790102
  C      -1.433720     -1.493744      2.314013
  C      -0.302278     -2.371783      1.866322
  C      -0.033677     -3.563237      2.557571
  C       0.962016     -4.437374      2.127275
  C       1.739122     -4.146344      0.998879
  C       2.861006     -5.066041      0.560652
  C       4.156869     -4.790277      1.304221
  C       5.122629     -3.923362      0.774723
  C       6.290407     -3.631590      1.481372
  C       6.511341     -4.208620      2.735756
  C       5.560440     -5.078595      3.273204
  C       4.393313     -5.366548      2.561192
  C       1.483596     -2.949666      0.314890
  C       0.478965     -2.077662      0.740012
  C      -7.801346     -4.898009      5.093200
  C      -7.060691     -4.025928      4.078051
  C      -8.017489     -3.461253      2.991094
  C      -9.102748     -2.588901      3.558648
  C     -10.424560     -3.045984      3.682431
  C     -11.410828     -2.256656      4.269602
  C     -11.112335     -0.975559      4.757397
  C     -12.175735     -0.142417      5.435864
  C     -12.598897     -0.697684      6.782414
  C     -13.952242     -0.890458      7.087835
  C     -14.344097     -1.392289      8.331671
  C     -13.382032     -1.711903      9.291631
  C     -12.028089     -1.525727      8.997218
  C     -11.641706     -1.026444      7.752989
  C      -9.797103     -0.513139      4.628082
  C      -8.810007     -1.304749      4.037304
  C      -3.540386     -5.786077      7.377010
  C      -2.912155     -4.718280      6.467659
  C      -1.522446     -4.231758      6.976802
  C      -0.373194     -5.199471      6.883705
  C      -0.236072     -6.292176      7.756176
  C       0.818083     -7.195778      7.622275
  C       1.781414     -7.039672      6.615504
  C       2.948848     -7.997345      6.487299
  C       3.997090     -7.758070      7.554685
  C       4.069737     -8.566917      8.695557
  C       5.011344     -8.311805      9.695392
  C       5.898069     -7.240941      9.566346
  C       5.838053     -6.428842      8.430116
  C       4.894204     -6.686404      7.435491
  C       1.663973     -5.936284      5.763181
  C       0.610866     -5.031826      5.900648
  H      -4.039519     -1.854497     -0.031012
  H      -2.283026     -1.913701     -0.329974
  H      -3.032874     -0.415352      0.256437
  H      -3.567725     -1.381259      2.407791
  H      -1.254485     -0.449850      2.007420
  H      -1.485945     -1.510074      3.413804
  H      -0.644846     -3.813359      3.425515
  H       1.145647     -5.359148      2.685549
  H       3.026728     -4.938572     -0.519397
  H       2.563597     -6.113666      0.720524
  H       4.954681     -3.472269     -0.206809
  H       7.030265     -2.955092      1.049830
  H       7.424894     -3.986123      3.290313
  H       5.730836     -5.539026      4.248626
  H       3.649688     -6.043409      2.991909
  H       2.082613     -2.695080     -0.563339
  H       0.299877     -1.150261      0.190344
  H      -7.101345     -5.276637      5.854687
  H      -8.590223     -4.324512      5.600682
  H      -8.281907     -5.763166      4.610243
  H      -6.659756     -3.145556      4.617000
  H      -7.388322     -2.881049      2.295871
  H      -8.467554     -4.288297      2.420137
  H     -10.677959     -4.042875      3.313265
  H     -12.430062     -2.641515      4.357379
  H     -11.796369      0.884365      5.566793
  H     -13.064991     -0.065513      4.790511
  H     -14.707570     -0.643808      6.337307
  H     -15.404296     -1.536632      8.548615
  H     -13.683468     -2.106114     10.263649
  H     -11.268169     -1.776597      9.739930
  H     -10.580867     -0.898409      7.525529
  H      -9.546431      0.486257      4.992876
  H      -7.792076     -0.916876      3.941631
  H      -4.552175     -6.026268      7.019275
  H      -2.958782     -6.717725      7.406848
  H      -3.617971     -5.414225      8.410216
  H      -3.559873     -3.824545      6.552871
  H      -1.270552     -3.332200      6.393562
  H      -1.651448     -3.914312      8.026104
  H      -0.960487     -6.436690      8.560472
  H       0.899224     -8.032145      8.321259
  H       3.405909     -7.868518      5.494005
  H       2.592539     -9.036928      6.547578
  H       3.381829     -9.410085      8.797267
  H       5.054776     -8.954181     10.577059
  H       6.636476     -7.041359     10.344751
  H       6.529129     -5.591101      8.318764
  H       4.842431     -6.044423      6.552312
  H       2.404111     -5.781470      4.973623
  H       0.547154     -4.179593      5.222329
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.995686342043
  N      -3.081940     -3.351069      2.042231
  C      -2.762326     -4.295036      0.970873
  C      -2.620948     -5.690423      1.566390
  N      -3.690074     -5.940541      2.576254
  C      -4.994452     -6.294714      1.934725
  C      -6.149252     -5.960400      2.869082
  N      -5.888316     -4.657892      3.494915
  Mo     -3.987346     -4.130956      3.638144
  N      -2.954436     -5.058361      5.056620
  C      -2.363832     -6.329186      4.631020
  C      -3.273283     -6.963465      3.584996
  H      -2.254745     -7.050482      5.459527
  H      -1.345803     -6.189146      4.223863
  H      -4.188640     -7.319635      4.077869
  H      -2.793254     -7.818417      3.074664
  H      -7.075539     -5.953578      2.262312
  H      -6.283894     -6.768659      3.618125
  H      -5.067589     -5.678765      1.026911
  H      -4.998975     -7.359118      1.636546
  H      -1.809358     -4.049740      0.470441
  H      -3.537225     -4.297623      0.176068
  H      -1.659277     -5.766046      2.090277
  H      -2.651989     -6.467364      0.780187
  C      -3.045113     -1.507288      0.331898
  C      -2.824716     -1.934650      1.787336
  C      -1.416320     -1.493095      2.310097
  C      -0.288812     -2.375887      1.861854
  C      -0.024735     -3.568172      2.553288
  C       0.965955     -4.447475      2.122110
  C       1.743040     -4.160634      0.992706
  C       2.859968     -5.085622      0.552597
  C       4.157424     -4.815438      1.295565
  C       5.127643     -3.954220      0.765036
  C       6.296237     -3.666644      1.472245
  C       6.513278     -4.241915      2.728080
  C       5.558087     -5.106859      3.266358
  C       4.390595     -5.390801      2.553754
  C       1.492611     -2.962782      0.308730
  C       0.492487     -2.085844      0.734475
  C      -7.796755     -4.873001      5.100413
  C      -7.053896     -4.002743      4.084989
  C      -8.008855     -3.437045      2.997237
  C      -9.102360     -2.574178      3.563520
  C     -10.424293     -3.036243      3.664346
  C     -11.420314     -2.257547      4.249255
  C     -11.131772     -0.982425      4.757891
  C     -12.205371     -0.161973      5.435193
  C     -12.627350     -0.723484      6.779819
  C     -13.981138     -0.908197      7.088347
  C     -14.372890     -1.413016      8.330962
  C     -13.410304     -1.743873      9.286611
  C     -12.055996     -1.566035      8.988978
  C     -11.669677     -1.063687      7.745903
  C      -9.816277     -0.514657      4.651022
  C      -8.819374     -1.295560      4.062578
  C      -3.533215     -5.764039      7.384909
  C      -2.905131     -4.699103      6.472219
  C      -1.513503     -4.213894      6.977528
  C      -0.365776     -5.183344      6.883993
  C      -0.228902     -6.275225      7.757564
  C       0.823343     -7.180894      7.622815
  C       1.784910     -7.027798      6.613858
  C       2.949524     -7.988534      6.483199
  C       3.998977     -7.755629      7.550710
  C       4.075748     -8.573410      8.684836
  C       5.019060     -8.324433      9.684681
  C       5.903350     -7.250826      9.562323
  C       5.839112     -6.429672      8.432807
  C       4.893567     -6.681063      7.438254
  C       1.667929     -5.925041      5.760730
  C       0.616917     -5.018288      5.899139
  H      -4.025894     -1.845432     -0.032170
  H      -2.270342     -1.915307     -0.333458
  H      -3.010753     -0.411127      0.250289
  H      -3.549387     -1.370189      2.404529
  H      -1.233004     -0.449955      2.003522
  H      -1.468216     -1.509693      3.409924
  H      -0.635725     -3.814890      3.422292
  H       1.144873     -5.370204      2.680264
  H       3.025618     -4.957333     -0.527355
  H       2.557936     -6.132061      0.711439
  H       4.962372     -3.504213     -0.217424
  H       7.039983     -2.994962      1.039882
  H       7.427174     -4.022278      3.283194
  H       5.725175     -5.566022      4.242953
  H       3.644021     -6.064994      2.983481
  H       2.092293     -2.711497     -0.569986
  H       0.317081     -1.157934      0.184510
  H      -7.095661     -5.258188      5.857479
  H      -8.579581     -4.295698      5.612875
  H      -8.284996     -5.733584      4.617038
  H      -6.651035     -3.123363      4.624031
  H      -7.380067     -2.850647      2.306775
  H      -8.452470     -4.263900      2.421027
  H     -10.669979     -4.028936      3.278968
  H     -12.439535     -2.646335      4.318261
  H     -11.837300      0.868574      5.569476
  H     -13.093592     -0.092805      4.787626
  H     -14.736933     -0.652819      6.341213
  H     -15.433436     -1.551031      8.550295
  H     -13.711709     -2.140604     10.257610
  H     -11.295652     -1.825934      9.728147
  H     -10.608669     -0.942246      7.515860
  H      -9.573369      0.480743      5.031697
  H      -7.801525     -0.903487      3.985017
  H      -4.546286     -6.002908      7.029863
  H      -2.953203     -6.696660      7.414715
  H      -3.607547     -5.390477      8.417699
  H      -3.550741     -3.803890      6.557110
  H      -1.261674     -3.315981      6.391660
  H      -1.639698     -3.893845      8.026394
  H      -0.952300     -6.417706      8.563135
  H       0.904301     -8.016681      8.322533
  H       3.406585     -7.858131      5.490071
  H       2.590184     -9.027249      6.540364
  H       3.389741     -9.418719      8.781511
  H       5.065583     -8.973733     10.561101
  H       6.643026     -7.056037     10.340733
  H       6.528323     -5.589721      8.326682
  H       4.838576     -6.031766      6.560622
  H       2.407554     -5.772309      4.970274
  H       0.553454     -4.166780      5.219997
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.995693196619
  N      -3.081282     -3.355229      2.045727
  C      -2.762488     -4.299244      0.974072
  C      -2.621643     -5.694726      1.569410
  N      -3.691343     -5.944960      2.578670
  C      -4.995348     -6.298364      1.936069
  C      -6.150797     -5.963103      2.869196
  N      -5.890134     -4.660087      3.494109
  Mo     -3.988885     -4.134999      3.640323
  N      -2.958228     -5.063951      5.059253
  C      -2.366845     -6.334511      4.633883
  C      -3.275412     -6.968554      3.587021
  H      -2.257466     -7.055613      5.462422
  H      -1.348720     -6.193734      4.227121
  H      -4.191155     -7.325050      4.078923
  H      -2.795094     -7.823023      3.076242
  H      -7.076536     -5.956764      2.261596
  H      -6.286339     -6.770572      3.618906
  H      -5.067473     -5.681971      1.028467
  H      -5.000346     -7.362611      1.637450
  H      -1.809453     -4.054684      0.473321
  H      -3.537584     -4.301042      0.179520
  H      -1.660278     -5.770115      2.093819
  H      -2.652085     -6.471597      0.783144
  C      -3.042683     -1.511540      0.335523
  C      -2.823539     -1.938835      1.791084
  C      -1.415839     -1.497019      2.315424
  C      -0.287443     -2.378499      1.866840
  C      -0.024964     -3.572487      2.555701
  C       0.966414     -4.451062      2.124508
  C       1.746211     -4.161240      0.997965
  C       2.864070     -5.085342      0.557672
  C       4.161393     -4.809442      1.298670
  C       5.127399     -3.943596      0.768023
  C       6.294165     -3.650104      1.475981
  C       6.513672     -4.223502      2.732097
  C       5.562953     -5.093667      3.270281
  C       4.397723     -5.383679      2.557050
  C       1.497883     -2.961255      0.316747
  C       0.496673     -2.085440      0.742134
  C      -7.798909     -4.874768      5.099478
  C      -7.056160     -4.005053      4.083325
  C      -8.012152     -3.442230      2.995058
  C      -9.105365     -2.578073      3.560157
  C     -10.427359     -3.039589      3.661319
  C     -11.423371     -2.259979      4.245070
  C     -11.134978     -0.984147      4.751791
  C     -12.208549     -0.162734      5.427656
  C     -12.627073     -0.718048      6.776038
  C     -13.980489     -0.893204      7.091589
  C     -14.369454     -1.391087      8.337838
  C     -13.404427     -1.724494      9.290095
  C     -12.050487     -1.556274      8.985438
  C     -11.666941     -1.060807      7.738754
  C      -9.819381     -0.516760      4.644216
  C      -8.822397     -1.298735      4.057467
  C      -3.533946     -5.770562      7.388142
  C      -2.908455     -4.704698      6.474928
  C      -1.516956     -4.217445      6.978928
  C      -0.368073     -5.185375      6.884011
  C      -0.228867     -6.277029      7.757454
  C       0.823851     -7.181900      7.621293
  C       1.783723     -7.027968      6.610829
  C       2.948526     -7.987964      6.477553
  C       3.999929     -7.756032      7.543287
  C       4.084086     -8.579987      8.672259
  C       5.029385     -8.332484      9.670659
  C       5.908227     -7.254117      9.551842
  C       5.836479     -6.426584      8.427387
  C       4.888997     -6.676468      7.434372
  C       1.664493     -5.925139      5.758145
  C       0.613106     -5.019167      5.897862
  H      -4.024210     -1.847912     -0.028154
  H      -2.268987     -1.921873     -0.329619
  H      -3.005839     -0.415555      0.253135
  H      -3.548661     -1.374296      2.407751
  H      -1.233298     -0.453299      2.010594
  H      -1.468860     -1.515524      3.415177
  H      -0.637565     -3.821137      3.422950
  H       1.143435     -5.375203      2.680892
  H       3.027519     -4.959090     -0.522849
  H       2.564228     -6.131810      0.719836
  H       4.960538     -3.495013     -0.214766
  H       7.035074     -2.975284      1.043641
  H       7.425906     -3.998377      3.287692
  H       5.731633     -5.551826      4.247055
  H       3.654180     -6.062364      2.985042
  H       2.100214     -2.707750     -0.559476
  H       0.322585     -1.156159      0.194106
  H      -7.097479     -5.262425      5.855362
  H      -8.579585     -4.296223      5.613821
  H      -8.290096     -5.733591      4.616046
  H      -6.654434     -3.124501      4.621130
  H      -7.384866     -2.857759      2.301609
  H      -8.457158     -4.270763      2.422395
  H     -10.673383     -4.032790      3.277465
  H     -12.442532     -2.648829      4.314524
  H     -11.842517      0.869327      5.556062
  H     -13.098275     -0.098492      4.781675
  H     -14.738179     -0.635883      6.347072
  H     -15.429752     -1.521784      8.562682
  H     -13.703707     -2.115909     10.263887
  H     -11.288331     -1.818359      9.721937
  H     -10.606395     -0.946730      7.503108
  H      -9.576178      0.479422      5.022672
  H      -7.804577     -0.906636      3.979907
  H      -4.546709     -6.011638      7.033702
  H      -2.951932     -6.701889      7.417859
  H      -3.608405     -5.397020      8.420886
  H      -3.555018     -3.810301      6.560511
  H      -1.267239     -3.319306      6.392472
  H      -1.642262     -3.897340      8.027853
  H      -0.951099     -6.419991      8.563953
  H       0.906713     -8.017506      8.320994
  H       3.403603     -7.856650      5.483598
  H       2.589552     -9.026795      6.534504
  H       3.402102     -9.428820      8.766280
  H       5.081575     -8.986657     10.543103
  H       6.649438     -7.060414     10.329035
  H       6.521427     -5.582817      8.324111
  H       4.828335     -6.021933      6.561036
  H       2.403134     -5.772394      4.966826
  H       0.548172     -4.167764      5.218850
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.995696669936
  N      -3.078432     -3.354487      2.043898
  C      -2.760898     -4.299554      0.972895
  C      -2.620754     -5.694641      1.569337
  N      -3.690880     -5.943738      2.578401
  C      -4.994735     -6.296964      1.935448
  C      -6.150415     -5.959988      2.867555
  N      -5.889690     -4.656251      3.490919
  Mo     -3.988087     -4.132586      3.638253
  N      -2.959694     -5.061557      5.058743
  C      -2.368055     -6.332412      4.634733
  C      -3.275881     -6.966894      3.587558
  H      -2.259328     -7.052892      5.463889
  H      -1.349596     -6.191958      4.228674
  H      -4.192123     -7.322968      4.078843
  H      -2.795424     -7.821679      3.077473
  H      -7.075849     -5.954108      2.259456
  H      -6.286732     -6.766392      3.618264
  H      -5.066100     -5.681476      1.027179
  H      -5.000284     -7.361482      1.637854
  H      -1.807855     -4.056168      0.471484
  H      -3.536291     -4.301431      0.178654
  H      -1.659487     -5.769996      2.093928
  H      -2.651350     -6.472076      0.783646
  C      -3.037375     -1.512320      0.332220
  C      -2.819511     -1.938492      1.788235
  C      -1.411589     -1.497539      2.312645
  C      -0.284054     -2.380180      1.864165
  C      -0.023555     -3.574572      2.552954
  C       0.967088     -4.454386      2.122471
  C       1.748144     -4.165197      0.996820
  C       2.865053     -5.090961      0.557315
  C       4.162097     -4.815844      1.298991
  C       5.126485     -3.945687      0.772327
  C       6.292363     -3.653023      1.482005
  C       6.512847     -4.231403      2.735587
  C       5.563843     -5.105887      3.269841
  C       4.399505     -5.395151      2.554974
  C       1.502010     -2.964616      0.315711
  C       0.501504     -2.087698      0.740303
  C      -7.797563     -4.871599      5.097504
  C      -7.055428     -4.001714      4.081106
  C      -8.012281     -3.439407      2.993512
  C      -9.106641     -2.577140      3.559514
  C     -10.428692     -3.039206      3.656791
  C     -11.426011     -2.261693      4.241158
  C     -11.138954     -0.987483      4.752624
  C     -12.213632     -0.169078      5.429960
  C     -12.628480     -0.724251      6.779664
  C     -13.981553     -0.888532      7.102605
  C     -14.367682     -1.384926      8.350255
  C     -13.400155     -1.727937      9.296566
  C     -12.046641     -1.570781      8.984488
  C     -11.665899     -1.076615      7.736393
  C      -9.823258     -0.519504      4.648822
  C      -8.825006     -1.299291      4.061351
  C      -3.535118     -5.766264      7.388247
  C      -2.910008     -4.700957      6.474101
  C      -1.518853     -4.212563      6.978027
  C      -0.369349     -5.179753      6.882834
  C      -0.230163     -6.272310      7.755131
  C       0.822785     -7.176804      7.618417
  C       1.783222     -7.021273      6.608710
  C       2.948343     -7.980722      6.475000
  C       3.998287     -7.751053      7.542653
  C       4.084304     -8.580694      8.667222
  C       5.028314     -8.335664      9.667486
  C       5.903936     -7.254083      9.554887
  C       5.830240     -6.420745      8.434818
  C       4.884033     -6.668127      7.440014
  C       1.664255     -5.917221      5.757517
  C       0.612386     -5.011930      5.897560
  H      -4.019441     -1.847260     -0.031322
  H      -2.264277     -1.924876     -0.332216
  H      -2.998414     -0.416523      0.248590
  H      -3.544408     -1.372671      2.404012
  H      -1.228433     -0.454012      2.007566
  H      -1.464759     -1.515658      3.412382
  H      -0.637044     -3.822526      3.419703
  H       1.142731     -5.378487      2.679358
  H       3.028554     -4.965752     -0.523317
  H       2.563794     -6.136799      0.720446
  H       4.959364     -3.493488     -0.208744
  H       7.032083     -2.974889      1.052821
  H       7.424379     -4.006583      3.292437
  H       5.733222     -5.568131      4.244544
  H       3.656453     -6.076482      2.979905
  H       2.105446     -2.711775     -0.559920
  H       0.328978     -1.158100      0.192336
  H      -7.095732     -5.260824      5.852541
  H      -8.577186     -4.292798      5.613155
  H      -8.290456     -5.729299      4.613864
  H      -6.653667     -3.120903      4.618402
  H      -7.386260     -2.853594      2.300064
  H      -8.456725     -4.268033      2.420533
  H     -10.673949     -4.031154      3.269259
  H     -12.445129     -2.651181      4.307355
  H     -11.850823      0.864335      5.556982
  H     -13.104730     -0.107889      4.785583
  H     -14.741189     -0.623874      6.362665
  H     -15.427752     -1.507103      8.580845
  H     -13.697239     -2.118357     10.271418
  H     -11.282611     -1.840624      9.716209
  H     -10.605802     -0.971167      7.494913
  H      -9.580789      0.475565      5.030620
  H      -7.807347     -0.906233      3.986889
  H      -4.547549     -6.008697      7.033813
  H      -2.952425     -6.697080      7.419666
  H      -3.610360     -5.391393      8.420454
  H      -3.557235     -3.806973      6.558700
  H      -1.269865     -3.314239      6.391537
  H      -1.644202     -3.892577      8.026957
  H      -0.952591     -6.416197      8.561256
  H       0.905719     -8.012970      8.317424
  H       3.404665     -7.847491      5.481845
  H       2.589387     -9.019690      6.529385
  H       3.404623     -9.431888      8.756332
  H       5.081941     -8.994315     10.536448
  H       6.644147     -7.062270     10.333480
  H       6.512582     -5.574290      8.336542
  H       4.821866     -6.008981      6.570297
  H       2.402942     -5.763875      4.966362
  H       0.547860     -4.159699      5.219578
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.995699050241
  N      -3.078028     -3.356282      2.043502
  C      -2.760468     -4.301358      0.972573
  C      -2.620195     -5.696417      1.569025
  N      -3.690710     -5.945838      2.577585
  C      -4.994203     -6.299128      1.933868
  C      -6.150423     -5.961833      2.865134
  N      -5.890526     -4.657662      3.487960
  Mo     -3.988802     -4.134600      3.637127
  N      -2.961327     -5.063878      5.058089
  C      -2.369046     -6.334548      4.634616
  C      -3.276058     -6.969088      3.586781
  H      -2.260773     -7.054878      5.463973
  H      -1.350323     -6.193894      4.229273
  H      -4.192619     -7.325466      4.077265
  H      -2.795129     -7.823625      3.076726
  H      -7.075544     -5.956722      2.256500
  H      -6.286913     -6.767772      3.616318
  H      -5.065016     -5.684044      1.025304
  H      -4.999630     -7.363749      1.636660
  H      -1.807415     -4.057930      0.471151
  H      -3.535820     -4.303333      0.178293
  H      -1.659086     -5.771599      2.093937
  H      -2.650317     -6.473843      0.783307
  C      -3.036823     -1.514626      0.331158
  C      -2.819805     -1.940214      1.787440
  C      -1.412223     -1.498535      2.312248
  C      -0.284203     -2.380957      1.864496
  C      -0.024356     -3.575404      2.553399
  C       0.967164     -4.454916      2.124109
  C       1.749773     -4.165147      0.999778
  C       2.867478     -5.090994      0.562350
  C       4.163878     -4.814283      1.304348
  C       5.127166     -3.942335      0.778551
  C       6.292422     -3.648647      1.488771
  C       6.513692     -4.227802      2.741802
  C       5.565724     -5.103878      3.275314
  C       4.401872     -5.394091      2.560022
  C       1.504296     -2.964491      0.318543
  C       0.502930     -2.088012      0.741848
  C      -7.797882     -4.874413      5.095176
  C      -7.056495     -4.004146      4.078647
  C      -8.014179     -3.442613      2.991414
  C      -9.108237     -2.580138      3.557854
  C     -10.430303     -3.041923      3.656131
  C     -11.427195     -2.263930      4.240668
  C     -11.139722     -0.989536      4.751448
  C     -12.213816     -0.170889      5.429098
  C     -12.626014     -0.722876      6.781007
  C     -13.978906     -0.874783      7.110951
  C     -14.363178     -1.367180      8.360689
  C     -13.393991     -1.718709      9.302206
  C     -12.040766     -1.574031      8.983138
  C     -11.661852     -1.083699      7.732932
  C      -9.824000     -0.521897      4.646685
  C      -8.826216     -1.302096      4.058945
  C      -3.537157     -5.767902      7.387624
  C      -2.912441     -4.702536      6.473279
  C      -1.522007     -4.212777      6.977861
  C      -0.371684     -5.178957      6.882197
  C      -0.231636     -6.272050      7.753688
  C       0.821831     -7.175802      7.616073
  C       1.781845     -7.019046      6.606117
  C       2.947276     -7.977910      6.471623
  C       3.997474     -7.748561      7.539120
  C       4.088545     -8.583353      8.659430
  C       5.032974     -8.339349      9.659595
  C       5.903879     -7.253605      9.551092
  C       5.825066     -6.415039      8.435242
  C       4.878487     -6.661392      7.440575
  C       1.662137     -5.914312      5.755866
  C       0.609790     -5.009784      5.896964
  H      -4.019045     -1.848881     -0.032621
  H      -2.263794     -1.928097     -0.332769
  H      -2.996890     -0.418912      0.247007
  H      -3.545318     -1.374403      2.402482
  H      -1.229593     -0.455038      2.006705
  H      -1.465662     -1.515954      3.411966
  H      -0.639107     -3.823666      3.419153
  H       1.142555     -5.378868      2.681324
  H       3.031057     -4.968268     -0.518553
  H       2.566387     -6.136490      0.727888
  H       4.959946     -3.489693     -0.202298
  H       7.031145     -2.968903      1.060385
  H       7.424880     -4.002164      3.298877
  H       5.735683     -5.566929      4.249537
  H       3.658927     -6.075674      2.984863
  H       2.108845     -2.711335     -0.556227
  H       0.330837     -1.158369      0.193815
  H      -7.096107     -5.263694      5.850310
  H      -8.577788     -4.296031      5.610885
  H      -8.290820     -5.732017      4.611396
  H      -6.655150     -3.122901      4.615550
  H      -7.389005     -2.856950      2.297125
  H      -8.459013     -4.271571      2.419185
  H     -10.676183     -4.033880      3.269033
  H     -12.446302     -2.653305      4.307541
  H     -11.852135      0.863345      5.552967
  H     -13.106208     -0.112025      4.786275
  H     -14.739861     -0.603599      6.374731
  H     -15.423125     -1.479713      8.596683
  H     -13.689636     -2.106153     10.278680
  H     -11.275517     -1.850737      9.711006
  H     -10.602095     -0.987960      7.486051
  H      -9.580868      0.473275      5.027773
  H      -7.808706     -0.908817      3.983705
  H      -4.549093     -6.011760      7.032793
  H      -2.953562     -6.698114      7.420395
  H      -3.613575     -5.392242      8.419475
  H      -3.560756     -3.809218      6.556959
  H      -1.273714     -3.313932      6.391905
  H      -1.647917     -3.893497      8.026918
  H      -0.953696     -6.416761      8.559985
  H       0.905570     -8.012307      8.314574
  H       3.403236     -7.844504      5.478300
  H       2.588675     -9.017012      6.525936
  H       3.412328     -9.437639      8.745203
  H       5.090524     -9.002060     10.525209
  H       6.644422     -7.062502     10.329540
  H       6.503651     -5.565194      8.340292
  H       4.812412     -5.998158      6.574261
  H       2.400079     -5.760460      4.964128
  H       0.544846     -4.156957      5.219763
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.995702070383
  N      -3.077846     -3.356496      2.041838
  C      -2.760291     -4.301875      0.971241
  C      -2.619508     -5.696747      1.568020
  N      -3.689887     -5.946314      2.576653
  C      -4.993302     -6.300136      1.933015
  C      -6.149584     -5.962658      2.864066
  N      -5.890383     -4.657932      3.486065
  Mo     -3.988584     -4.134806      3.635567
  N      -2.961066     -5.063589      5.056875
  C      -2.368331     -6.334182      4.634008
  C      -3.274953     -6.969188      3.586111
  H      -2.260436     -7.054229      5.463692
  H      -1.349458     -6.193550      4.229063
  H      -4.191529     -7.325747      4.076448
  H      -2.793661     -7.823687      3.076320
  H      -7.074762     -5.958525      2.255452
  H      -6.285609     -6.768097      3.615882
  H      -5.064160     -5.685800      1.023962
  H      -4.998537     -7.364987      1.636594
  H      -1.807414     -4.058341      0.469533
  H      -3.535790     -4.304426      0.177080
  H      -1.658292     -5.771683      2.092792
  H      -2.649525     -6.474341      0.782451
  C      -3.036228     -1.515555      0.328535
  C      -2.820002     -1.940458      1.785152
  C      -1.412573     -1.498305      2.310136
  C      -0.284348     -2.380907      1.863253
  C      -0.025198     -3.575320      2.552518
  C       0.966760     -4.454836      2.124154
  C       1.750550     -4.165020      1.000649
  C       2.868687     -5.091328      0.565375
  C       4.164437     -4.815061      1.308533
  C       5.128322     -3.943078      0.783838
  C       6.293350     -3.650337      1.494761
  C       6.513964     -4.230641      2.747404
  C       5.565264     -5.106458      3.279956
  C       4.401440     -5.395619      2.563995
  C       1.505714     -2.964478      0.319061
  C       0.503870     -2.088077      0.741336
  C      -7.797113     -4.875728      5.094042
  C      -7.056483     -4.005231      4.077281
  C      -8.014761     -3.444281      2.990251
  C      -9.109566     -2.582868      3.556946
  C     -10.431518     -3.045242      3.654106
  C     -11.429125     -2.267969      4.238451
  C     -11.142504     -0.993841      4.750386
  C     -12.217242     -0.176300      5.427927
  C     -12.626542     -0.724812      6.782277
  C     -13.979186     -0.858027      7.121642
  C     -14.361665     -1.345314      8.373838
  C     -13.390970     -1.710651      9.308621
  C     -12.038188     -1.584824      8.980134
  C     -11.661027     -1.099384      7.727401
  C      -9.826879     -0.525681      4.646834
  C      -8.828415     -1.305072      4.059104
  C      -3.537518     -5.766573      7.386421
  C      -2.912808     -4.701359      6.471831
  C      -1.522987     -4.210763      6.977128
  C      -0.372087     -5.176255      6.881450
  C      -0.231516     -6.269856      7.752261
  C       0.822481     -7.172900      7.614013
  C       1.782331     -7.015112      6.604021
  C       2.947771     -7.973830      6.469104
  C       3.997395     -7.746076      7.537569
  C       4.094069     -8.588569      8.651620
  C       5.038313     -8.346952      9.652586
  C       5.903346     -7.255888      9.551112
  C       5.818859     -6.409557      8.441520
  C       4.872500     -6.653515      7.446086
  C       1.662252     -5.909802      5.754553
  C       0.609420     -5.005952      5.896513
  H      -4.018336     -1.849590     -0.035763
  H      -2.262840     -1.929387     -0.334739
  H      -2.995941     -0.419873      0.244025
  H      -3.546004     -1.374442      2.399381
  H      -1.230084     -0.454989      2.003788
  H      -1.466073     -1.514642      3.409858
  H      -0.641007     -3.823502      3.417540
  H       1.141875     -5.378713      2.681574
  H       3.033219     -4.970532     -0.515596
  H       2.566861     -6.136424      0.732287
  H       4.961900     -3.489524     -0.196736
  H       7.032278     -2.970199      1.067335
  H       7.425188     -4.006042      3.304849
  H       5.734753     -5.570432      4.253840
  H       3.657607     -6.076281      2.988804
  H       2.111045     -2.711293     -0.555169
  H       0.332231     -1.158453      0.193118
  H      -7.095409     -5.264468      5.849483
  H      -8.577580     -4.297796      5.609424
  H      -8.289635     -5.733679      4.610404
  H      -6.655345     -3.123694      4.613928
  H      -7.390184     -2.857822      2.296122
  H      -8.458758     -4.273476      2.417694
  H     -10.676924     -4.036933      3.266035
  H     -12.448159     -2.657736      4.304139
  H     -11.858237      0.859350      5.548325
  H     -13.110887     -0.121156      4.786494
  H     -14.741391     -0.576221      6.390697
  H     -15.421436     -1.443270      8.617043
  H     -13.685222     -2.094336     10.287001
  H     -11.271830     -1.872614      9.702527
  H     -10.601753     -1.018421      7.473353
  H      -9.584159      0.469241      5.028830
  H      -7.811154     -0.910979      3.984713
  H      -4.549097     -6.011342      7.031227
  H      -2.953460     -6.696468      7.420401
  H      -3.614888     -5.390110      8.417935
  H      -3.561943     -3.808502      6.554574
  H      -1.274853     -3.311558      6.391682
  H      -1.649665     -3.892024      8.026254
  H      -0.953494     -6.415434      8.558481
  H       0.906694     -8.009845      8.311938
  H       3.404385     -7.839751      5.476145
  H       2.589102     -9.012977      6.522232
  H       3.422234     -9.446859      8.731705
  H       5.100213     -9.015666     10.513274
  H       6.643742     -7.066535     10.330132
  H       6.492782     -5.555400      8.352192
  H       4.801980     -5.984249      6.584758
  H       2.399772     -5.755126      4.962579
  H       0.544150     -4.152572      5.220016
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.995705601853
  N      -3.078412     -3.357496      2.040703
  C      -2.760199     -4.302753      0.970204
  C      -2.618781     -5.697630      1.566821
  N      -3.689097     -5.947877      2.575325
  C      -4.992321     -6.302292      1.931608
  C      -6.148827     -5.965367      2.862543
  N      -5.890514     -4.660435      3.484519
  Mo     -3.988807     -4.136567      3.634286
  N      -2.960749     -5.064836      5.055533
  C      -2.367525     -6.335213      4.632884
  C      -3.273746     -6.970541      3.584797
  H      -2.259994     -7.055249      5.462649
  H      -1.348539     -6.194456      4.228332
  H      -4.190205     -7.327523      4.075058
  H      -2.791953     -7.824849      3.075143
  H      -7.073982     -5.961911      2.253852
  H      -6.284355     -6.770835      3.614429
  H      -5.063274     -5.688273      1.022353
  H      -4.997136     -7.367247      1.635497
  H      -1.807420     -4.058645      0.468614
  H      -3.535600     -4.305820      0.175918
  H      -1.657524     -5.772396      2.091561
  H      -2.648416     -6.475056      0.781054
  C      -3.037601     -1.516734      0.326995
  C      -2.821473     -1.941345      1.783758
  C      -1.414329     -1.498188      2.308737
  C      -0.285527     -2.380478      1.862707
  C      -0.026277     -3.574728      2.552323
  C       0.966514     -4.453608      2.124682
  C       1.751109     -4.163373      1.001743
  C       2.870351     -5.089186      0.568466
  C       4.165040     -4.813063      1.313532
  C       5.129625     -3.941002      0.790285
  C       6.293971     -3.648697      1.502464
  C       6.513114     -4.229626      2.755168
  C       5.563604     -5.105300      3.286359
  C       4.400352     -5.393983      2.569036
  C       1.506007     -2.963183      0.319780
  C       0.503233     -2.087417      0.741256
  C      -7.796893     -4.879535      5.092780
  C      -7.056969     -4.008635      4.075955
  C      -8.015696     -3.448171      2.988964
  C      -9.110946     -2.587336      3.555628
  C     -10.432735     -3.050221      3.652738
  C     -11.430744     -2.273092      4.236625
  C     -11.144701     -0.998705      4.748270
  C     -12.219861     -0.181413      5.425005
  C     -12.626488     -0.724580      6.782487
  C     -13.978562     -0.833068      7.133259
  C     -14.359490     -1.312935      8.388681
  C     -13.387870     -1.695802      9.315590
  C     -12.035907     -1.594921      8.975676
  C     -11.660253     -1.116653      7.719617
  C      -9.829207     -0.530143      4.644950
  C      -8.830347     -1.309339      4.057554
  C      -3.537785     -5.767569      7.384948
  C      -2.913196     -4.702179      6.470382
  C      -1.523952     -4.210907      6.976436
  C      -0.372411     -5.175622      6.880814
  C      -0.231012     -6.269494      7.751198
  C       0.823706     -7.171616      7.612401
  C       1.783267     -7.012836      6.602260
  C       2.948829     -7.971282      6.466916
  C       3.998333     -7.744447      7.535783
  C       4.101879     -8.594494      8.643470
  C       5.046381     -8.354619      9.644649
  C       5.904742     -7.257735      9.549728
  C       5.813309     -6.403778      8.446520
  C       4.866726     -6.645990      7.450895
  C       1.662457     -5.907281      5.753252
  C       0.608981     -5.004247      5.895977
  H      -4.019236     -1.851531     -0.037864
  H      -2.263435     -1.929709     -0.335913
  H      -2.998271     -0.420990      0.242668
  H      -3.548042     -1.375690      2.397614
  H      -1.232247     -0.455028      2.001543
  H      -1.467779     -1.513465      3.408477
  H      -0.642755     -3.823079      3.416823
  H       1.141941     -5.377464      2.682041
  H       3.036519     -4.969234     -0.512349
  H       2.568433     -6.134273      0.735577
  H       4.964315     -3.486736     -0.190162
  H       7.033265     -2.968251      1.076164
  H       7.423953     -4.005700      3.313528
  H       5.731969     -5.569580      4.260314
  H       3.656068     -6.074460      2.993265
  H       2.111809     -2.709556     -0.554008
  H       0.331409     -1.157914      0.192877
  H      -7.095345     -5.267061      5.848885
  H      -8.578403     -4.302307      5.607388
  H      -8.288147     -5.738365      4.609359
  H      -6.656262     -3.126873      4.612619
  H      -7.391296     -2.861253      2.295067
  H      -8.458933     -4.277576      2.416135
  H     -10.677773     -4.042070      3.264834
  H     -12.449727     -2.663060      4.301985
  H     -11.863341      0.855719      5.540744
  H     -13.114772     -0.130442      4.784960
  H     -14.741605     -0.537749      6.408516
  H     -15.418840     -1.391629      8.640599
  H     -13.680937     -2.073965     10.296477
  H     -11.268896     -1.896769      9.691629
  H     -10.601800     -1.055270      7.456918
  H      -9.586807      0.464892      5.026870
  H      -7.813273     -0.914742      3.983187
  H      -4.549020     -6.013062      7.029268
  H      -2.953227     -6.697139      7.419602
  H      -3.616040     -5.390733      8.416274
  H      -3.563010     -3.809744      6.552625
  H      -1.275904     -3.311315      6.391560
  H      -1.651499     -3.892768      8.025647
  H      -0.952880     -6.416036      8.557356
  H       0.908606     -8.008920      8.309832
  H       3.405707     -7.836792      5.474102
  H       2.590342     -9.010520      6.519403
  H       3.435075     -9.457179      8.718268
  H       5.113612     -9.029185     10.500364
  H       6.645325     -7.069621     10.328880
  H       6.481962     -5.544955      8.362400
  H       4.790674     -5.970790      6.594657
  H       2.399657     -5.751437      4.961217
  H       0.542939     -4.150547      5.219936
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.995708044081
  N      -3.079348     -3.358521      2.039910
  C      -2.760005     -4.303401      0.969372
  C      -2.617653     -5.698341      1.565618
  N      -3.687838     -5.949664      2.573971
  C      -4.990766     -6.305011      1.930212
  C      -6.147599     -5.969304      2.861169
  N      -5.890363     -4.664420      3.483712
  Mo     -3.988998     -4.138825      3.633331
  N      -2.959880     -5.066203      5.054314
  C      -2.365979     -6.336219      4.631637
  C      -3.271747     -6.972034      3.583397
  H      -2.258545     -7.056388      5.461314
  H      -1.346960     -6.195055      4.227359
  H      -4.187884     -7.329729      4.073745
  H      -2.789241     -7.826018      3.073859
  H      -7.072684     -5.966269      2.252355
  H      -6.282568     -6.775252      3.612645
  H      -5.062050     -5.691006      1.020963
  H      -4.994824     -7.369976      1.634059
  H      -1.807321     -4.058328      0.468122
  H      -3.535173     -4.307067      0.174838
  H      -1.656345     -5.772851      2.090320
  H      -2.646708     -6.475421      0.779469
  C      -3.040128     -1.517567      0.326239
  C      -2.823526     -1.942170      1.782990
  C      -1.416715     -1.497788      2.307796
  C      -0.287210     -2.379491      1.862383
  C      -0.027405     -3.573621      2.552138
  C       0.966201     -4.451595      2.124807
  C       1.751146     -4.160752      1.002127
  C       2.871562     -5.085545      0.569970
  C       4.164870     -4.810146      1.317876
  C       5.129911     -3.936766      0.797738
  C       6.292984     -3.645043      1.512207
  C       6.510094     -4.227891      2.764504
  C       5.560108     -5.104810      3.292603
  C       4.398150     -5.392982      2.572765
  C       1.505344     -2.960870      0.320023
  C       0.501627     -2.085912      0.741163
  C      -7.796602     -4.885155      5.091831
  C      -7.057383     -4.013624      4.075105
  C      -8.016434     -3.453685      2.988005
  C      -9.112253     -2.593446      3.554329
  C     -10.433799     -3.057079      3.651312
  C     -11.432446     -2.280088      4.234293
  C     -11.147323     -1.005172      4.745161
  C     -12.223247     -0.187936      5.420223
  C     -12.627492     -0.723907      6.781490
  C     -13.978241     -0.799252      7.146363
  C     -14.357884     -1.269028      8.405849
  C     -13.386396     -1.675182      9.323114
  C     -12.036094     -1.607766      8.969047
  C     -11.661669     -1.139295      7.708777
  C      -9.832002     -0.536012      4.642252
  C      -8.832476     -1.315052      4.055717
  C      -3.536893     -5.769245      7.383664
  C      -2.912765     -4.703446      6.469149
  C      -1.523913     -4.211563      6.975585
  C      -0.371709     -5.175472      6.880049
  C      -0.229426     -6.269465      7.750181
  C       0.826019     -7.170668      7.610968
  C       1.785353     -7.010950      6.600741
  C       2.951069     -7.969079      6.464948
  C       4.000423     -7.743410      7.534302
  C       4.111252     -8.601378      8.635155
  C       5.056046     -8.363397      9.636544
  C       5.907382     -7.260481      9.548649
  C       5.808575     -6.398495      8.452316
  C       4.861720     -6.638811      7.456506
  C       1.663753     -5.905301      5.752040
  C       0.609581     -5.003086      5.895271
  H      -4.020921     -1.854156     -0.039207
  H      -2.264764     -1.928574     -0.336512
  H      -3.003048     -0.421687      0.242489
  H      -3.550590     -1.377217      2.396894
  H      -1.235107     -0.454740      1.999915
  H      -1.470054     -1.512256      3.407563
  H      -0.644126     -3.822305      3.416375
  H       1.142237     -5.375546      2.681825
  H       3.040030     -4.964444     -0.510367
  H       2.569737     -6.130991      0.735230
  H       4.965874     -3.480690     -0.182097
  H       7.032627     -2.963562      1.088200
  H       7.419957     -4.004624      3.324735
  H       5.726875     -5.570241      4.266301
  H       3.654029     -6.074985      2.994705
  H       2.111273     -2.706579     -0.553492
  H       0.329288     -1.156497      0.192786
  H      -7.095150     -5.270858      5.848878
  H      -8.579575     -4.308923      5.605351
  H      -8.285789     -5.745347      4.608702
  H      -6.657395     -3.131635      4.611975
  H      -7.391940     -2.866329      2.294534
  H      -8.458771     -4.283290      2.414806
  H     -10.678103     -4.049303      3.263893
  H     -12.451358     -2.670337      4.299253
  H     -11.869680      0.850957      5.530144
  H     -13.119333     -0.142054      4.781385
  H     -14.741341     -0.485981      6.429210
  H     -15.416230     -1.321912      8.668532
  H     -13.678525     -2.045785     10.307167
  H     -11.269276     -1.928293      9.677067
  H     -10.604772     -1.104157      7.435364
  H      -9.590324      0.459328      5.023857
  H      -7.815561     -0.920009      3.981434
  H      -4.547849     -6.015381      7.027599
  H      -2.951732     -6.698428      7.418484
  H      -3.615780     -5.392351      8.414920
  H      -3.563079     -3.811384      6.551395
  H      -1.276049     -3.311679      6.391072
  H      -1.652105     -3.893825      8.024857
  H      -0.951219     -6.416971      8.556243
  H       0.911634     -8.008261      8.307993
  H       3.408300     -7.833788      5.472364
  H       2.592799     -9.008435      6.516372
  H       3.449783     -9.468632      8.704352
  H       5.128928     -9.044076     10.486951
  H       6.648164     -7.073742     10.327953
  H       6.471678     -5.534847      8.373742
  H       4.779690     -5.957332      6.605788
  H       2.400800     -5.748163      4.960126
  H       0.542581     -4.149254      5.219481
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.995710465847
  N      -3.080059     -3.359405      2.040286
  C      -2.759697     -4.303758      0.969508
  C      -2.616587     -5.698808      1.565283
  N      -3.686653     -5.951090      2.573532
  C      -4.989312     -6.307214      1.929741
  C      -6.146426     -5.972820      2.860856
  N      -5.889917     -4.668263      3.484341
  Mo     -3.988979     -4.140821      3.633544
  N      -2.958703     -5.067437      5.054066
  C      -2.364310     -6.337121      4.631063
  C      -3.269861     -6.973292      3.582807
  H      -2.256515     -7.057504      5.460503
  H      -1.345403     -6.195427      4.226708
  H      -4.185633     -7.331667      4.073338
  H      -2.786820     -7.826942      3.073209
  H      -7.071418     -5.969707      2.251924
  H      -6.281074     -6.779504      3.611599
  H      -5.061013     -5.692832      1.020764
  H      -4.992610     -7.372056      1.633121
  H      -1.807050     -4.057766      0.468673
  H      -3.534614     -4.307711      0.174736
  H      -1.655257     -5.773105      2.089973
  H      -2.645163     -6.475518      0.778744
  C      -3.043103     -1.518038      0.327024
  C      -2.825308     -1.942826      1.783566
  C      -1.418669     -1.497370      2.307804
  C      -0.288623     -2.378456      1.862491
  C      -0.027819     -3.572311      2.552423
  C       0.966350     -4.449508      2.125082
  C       1.750894     -4.158347      1.002122
  C       2.872158     -5.081952      0.569755
  C       4.164297     -4.807089      1.320118
  C       5.129137     -3.931616      0.803182
  C       6.290782     -3.639897      1.519966
  C       6.506384     -4.224766      2.771649
  C       5.556703     -5.103917      3.296492
  C       4.396301     -5.392212      2.574150
  C       1.503990     -2.958837      0.319803
  C       0.499668     -2.084508      0.741026
  C      -7.796322     -4.890170      5.091903
  C      -7.057447     -4.018073      4.075412
  C      -8.016492     -3.458451      2.988088
  C      -9.112785     -2.598537      3.553849
  C     -10.434058     -3.062923      3.650891
  C     -11.433338     -2.285934      4.232746
  C     -11.149180     -1.010273      4.742301
  C     -12.225959     -0.192755      5.415233
  C     -12.629619     -0.722600      6.779224
  C     -13.978881     -0.769954      7.154565
  C     -14.358487     -1.231186      8.417104
  C     -13.388557     -1.656946      9.327254
  C     -12.040038     -1.617840      8.962644
  C     -11.665602     -1.157698      7.699178
  C      -9.834030     -0.540525      4.639664
  C      -8.833827     -1.319577      4.054309
  C      -3.535155     -5.771277      7.383406
  C      -2.911596     -4.705018      6.469000
  C      -1.522760     -4.212823      6.975262
  C      -0.370191     -5.176269      6.879553
  C      -0.227361     -6.270228      7.749647
  C       0.828368     -7.171046      7.610200
  C       1.787501     -7.010931      6.599844
  C       2.953299     -7.968844      6.463588
  C       4.002891     -7.743837      7.532887
  C       4.118185     -8.606089      8.629900
  C       5.063494     -8.369093      9.631050
  C       5.910884     -7.262868      9.546738
  C       5.807537     -6.396489      8.454281
  C       4.860172     -6.635824      7.458732
  C       1.665391     -5.905306      5.751247
  C       0.610930     -5.003421      5.894640
  H      -4.023202     -1.856604     -0.038432
  H      -2.266922     -1.927008     -0.336056
  H      -3.008471     -0.422031      0.243835
  H      -3.552482     -1.378662      2.398082
  H      -1.237547     -0.454368      1.999523
  H      -1.471751     -1.511486      3.407599
  H      -0.644149     -3.821216      3.416877
  H       1.143248     -5.373344      2.682029
  H       3.042481     -4.958143     -0.509989
  H       2.570805     -6.128011      0.731959
  H       4.965890     -3.473780     -0.175968
  H       7.030442     -2.957016      1.098279
  H       7.415003     -4.001409      3.333872
  H       5.722229     -5.570668      4.269772
  H       3.652913     -6.076705      2.993261
  H       2.109518     -2.704180     -0.553882
  H       0.326549     -1.155309      0.192527
  H      -7.094834     -5.274259      5.849733
  H      -8.580538     -4.314812      5.604509
  H      -8.283562     -5.751568      4.608976
  H      -6.658126     -3.135947      4.612538
  H      -7.391697     -2.870877      2.295034
  H      -8.458245     -4.288139      2.414586
  H     -10.677532     -4.055674      3.264300
  H     -12.452132     -2.676508      4.297597
  H     -11.874474      0.847390      5.520736
  H     -13.122426     -0.150584      4.776615
  H     -14.740889     -0.441617      6.442985
  H     -15.415685     -1.262263      8.687791
  H     -13.680754     -2.021094     10.313697
  H     -11.274523     -1.954102      9.664766
  H     -10.610348     -1.144705      7.417745
  H      -9.593222      0.455281      5.020609
  H      -7.817008     -0.924290      3.979982
  H      -4.546047     -6.017634      7.027271
  H      -2.949596     -6.700213      7.417750
  H      -3.614062     -5.394730      8.414771
  H      -3.562015     -3.813107      6.551728
  H      -1.275226     -3.312805      6.390801
  H      -1.650935     -3.895209      8.024585
  H      -0.949012     -6.418148      8.555760
  H       0.914446     -8.008712      8.307096
  H       3.410454     -7.832922      5.471021
  H       2.595192     -9.008280      6.514346
  H       3.459750     -9.475866      8.696301
  H       5.139849     -9.053067     10.478505
  H       6.652037     -7.076871     10.325868
  H       6.467506     -5.530191      8.378514
  H       4.774403     -5.950867      6.611177
  H       2.402368     -5.747551      4.959393
  H       0.543299     -4.149640      5.218859
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.995712023964
  N      -3.080309     -3.359480      2.041127
  C      -2.759460     -4.303413      0.970060
  C      -2.615875     -5.698524      1.565545
  N      -3.685764     -5.951283      2.573895
  C      -4.988318     -6.307882      1.930223
  C      -6.145492     -5.974358      2.861635
  N      -5.889195     -4.670138      3.485835
  Mo     -3.988602     -4.141413      3.634431
  N      -2.957359     -5.067532      5.054497
  C      -2.362767     -6.337020      4.631066
  C      -3.268426     -6.973406      3.583026
  H      -2.254242     -7.057533      5.460285
  H      -1.344090     -6.194858      4.226283
  H      -4.183909     -7.332187      4.073796
  H      -2.785210     -7.826848      3.073243
  H      -7.070484     -5.970953      2.252737
  H      -6.279978     -6.781612      3.611789
  H      -5.060492     -5.693054      1.021572
  H      -4.991077     -7.372569      1.633073
  H      -1.806841     -4.056862      0.469455
  H      -3.534275     -4.307376      0.175213
  H      -1.654492     -5.772626      2.090149
  H      -2.644305     -6.475069      0.778842
  C      -3.045205     -1.517710      0.328353
  C      -2.826224     -1.942723      1.784631
  C      -1.419541     -1.496760      2.308250
  C      -0.289339     -2.377496      1.862587
  C      -0.027636     -3.571027      2.552718
  C       0.966580     -4.448000      2.125108
  C       1.750217     -4.157019      1.001489
  C       2.871538     -5.080006      0.567879
  C       4.163294     -4.805596      1.319203
  C       5.127556     -3.928368      0.804164
  C       6.288450     -3.636559      1.522135
  C       6.503814     -4.223020      2.773093
  C       5.554853     -5.104147      3.295968
  C       4.395315     -5.392608      2.572401
  C       1.502410     -2.957787      0.318935
  C       0.498128     -2.083568      0.740551
  C      -7.795898     -4.892374      5.092814
  C      -7.056985     -4.020021      4.076520
  C      -8.015783     -3.460482      2.988968
  C      -9.112375     -2.600670      3.554258
  C     -10.433418     -3.065656      3.651480
  C     -11.433153     -2.288700      4.232561
  C     -11.149731     -1.012444      4.741033
  C     -12.227153     -0.194705      5.412454
  C     -12.631927     -0.721975      6.777156
  C     -13.980609     -0.755917      7.156167
  C     -14.361358     -1.213506      8.419629
  C     -13.393250     -1.649107      9.327130
  C     -12.045469     -1.623582      8.958798
  C     -11.669860     -1.167005      7.694319
  C      -9.834736     -0.542210      4.638442
  C      -8.834045     -1.321244      4.053941
  C      -3.533081     -5.772121      7.383861
  C      -2.909876     -4.705609      6.469560
  C      -1.520754     -4.213480      6.975275
  C      -0.368275     -5.177025      6.879389
  C      -0.225553     -6.270783      7.749733
  C       0.829935     -7.171902      7.610476
  C       1.789060     -7.012155      6.600061
  C       2.954802     -7.970109      6.463742
  C       4.004502     -7.745327      7.532955
  C       4.119582     -8.607340      8.630144
  C       5.065043     -8.370427      9.631172
  C       5.912813     -7.264516      9.546557
  C       5.809651     -6.398318      8.453934
  C       4.862130     -6.637578      7.458520
  C       1.667032     -5.906687      5.751255
  C       0.612776     -5.004521      5.894305
  H      -4.025046     -1.857480     -0.036681
  H      -2.268870     -1.925533     -0.335268
  H      -3.012040     -0.421642      0.245430
  H      -3.553191     -1.379079      2.399893
  H      -1.238740     -0.453724      1.999942
  H      -1.472353     -1.511007      3.408061
  H      -0.643227     -3.819922      3.417704
  H       1.144172     -5.371521      2.682354
  H       3.042401     -4.953488     -0.511468
  H       2.570561     -6.126542      0.727458
  H       4.964284     -3.469335     -0.174416
  H       7.027853     -2.952544      1.101846
  H       7.411689     -3.999334      3.336386
  H       5.720135     -5.572148      4.268676
  H       3.652603     -6.079031      2.989565
  H       2.107230     -2.703288     -0.555279
  H       0.324386     -1.154621      0.191832
  H      -7.094282     -5.275623      5.851008
  H      -8.580734     -4.317466      5.604973
  H      -8.282069     -5.754376      4.609934
  H      -6.658004     -3.137844      4.613776
  H      -7.390747     -2.872860      2.296153
  H      -8.457406     -4.290129      2.415315
  H     -10.676238     -4.058835      3.265574
  H     -12.451794     -2.679644      4.297569
  H     -11.876329      0.845834      5.516620
  H     -13.123201     -0.153604      4.773129
  H     -14.741239     -0.420045      6.446621
  H     -15.418080     -1.234096      8.693158
  H     -13.686425     -2.010470     10.314304
  H     -11.281420     -1.967729      9.658692
  H     -10.615332     -1.164568      7.409980
  H      -9.594631      0.453979      5.018839
  H      -7.817286     -0.925825      3.979508
  H      -4.544123     -6.018242      7.027977
  H      -2.947513     -6.701068      7.417483
  H      -3.611489     -5.396057      8.415426
  H      -3.560059     -3.813603      6.552866
  H      -1.273480     -3.313576      6.390516
  H      -1.648387     -3.895611      8.024587
  H      -0.947139     -6.418347      8.555963
  H       0.915949     -8.009374      8.307614
  H       3.411879     -7.833902      5.471170
  H       2.596632     -9.009535      6.514202
  H       3.460892     -9.476899      8.696872
  H       5.141248     -9.054210     10.478794
  H       6.654073     -7.078633     10.325612
  H       6.469895     -5.532254      8.377904
  H       4.776433     -5.952710      6.610896
  H       2.404069     -5.749333      4.959372
  H       0.545209     -4.150963      5.218253
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.995712808731
  N      -3.080434     -3.359567      2.041752
  C      -2.759418     -4.303186      0.970434
  C      -2.615538     -5.698329      1.565752
  N      -3.685284     -5.951300      2.574233
  C      -4.987812     -6.308117      1.930650
  C      -6.144968     -5.975047      2.862299
  N      -5.888719     -4.671019      3.486860
  Mo     -3.988332     -4.141694      3.635120
  N      -2.956455     -5.067608      5.054839
  C      -2.361777     -6.336972      4.631041
  C      -3.267616     -6.973442      3.583228
  H      -2.252545     -7.057522      5.460122
  H      -1.343322     -6.194455      4.225808
  H      -4.182953     -7.332419      4.074123
  H      -2.784411     -7.826761      3.073227
  H      -7.070001     -5.971481      2.253483
  H      -6.279345     -6.782581      3.612167
  H      -5.060348     -5.692972      1.022241
  H      -4.990239     -7.372688      1.633118
  H      -1.806831     -4.056316      0.469917
  H      -3.534231     -4.307057      0.175608
  H      -1.654100     -5.772230      2.090273
  H      -2.643956     -6.474850      0.779036
  C      -3.046735     -1.517537      0.329300
  C      -2.826950     -1.942656      1.785389
  C      -1.420214     -1.496319      2.308571
  C      -0.289923     -2.376769      1.862561
  C      -0.027478     -3.569932      2.552978
  C       0.966776     -4.446851      2.125246
  C       1.749600     -4.156162      1.001059
  C       2.870860     -5.078854      0.566478
  C       4.162621     -4.804388      1.317757
  C       5.126128     -3.925917      0.803393
  C       6.286802     -3.633830      1.521609
  C       6.502821     -4.221236      2.771947
  C       5.554699     -5.103743      3.294110
  C       4.395402     -5.392469      2.570381
  C       1.501052     -2.957219      0.318163
  C       0.496882     -2.083015      0.740004
  C      -7.795683     -4.893278      5.093453
  C      -7.056614     -4.020845      4.077300
  C      -8.015188     -3.461259      2.989628
  C      -9.111711     -2.601206      3.554732
  C     -10.432646     -3.066362      3.652584
  C     -11.432364     -2.289209      4.233408
  C     -11.149056     -1.012558      4.740949
  C     -12.226547     -0.194461      5.411741
  C     -12.632823     -0.721386      6.776119
  C     -13.981573     -0.750939      7.155288
  C     -14.363663     -1.207896      8.418554
  C     -13.396902     -1.647299      9.325676
  C     -12.049113     -1.626197      8.957173
  C     -11.672142     -1.170212      7.692866
  C      -9.834139     -0.542213      4.637825
  C      -8.833457     -1.321440      4.053613
  C      -3.531672     -5.772714      7.384179
  C      -2.908613     -4.706084      6.469995
  C      -1.519246     -4.214075      6.975270
  C      -0.366971     -5.177870      6.879280
  C      -0.224549     -6.271402      7.749930
  C       0.830620     -7.172947      7.611020
  C       1.789804     -7.013749      6.600580
  C       2.955515     -7.971778      6.464462
  C       4.005113     -7.746831      7.533690
  C       4.117658     -8.606431      8.633012
  C       5.062904     -8.369053      9.634131
  C       5.912995     -7.265085      9.547477
  C       5.812382     -6.401303      8.452706
  C       4.865071     -6.641032      7.457207
  C       1.668020     -5.908465      5.751467
  C       0.614060     -5.005920      5.894070
  H      -4.026630     -1.857706     -0.035236
  H      -2.270631     -1.925063     -0.334776
  H      -3.014035     -0.421463      0.246370
  H      -3.553773     -1.379369      2.401156
  H      -1.239792     -0.453212      2.000307
  H      -1.472822     -1.510761      3.408385
  H      -0.642454     -3.818775      3.418419
  H       1.144931     -5.369920      2.683051
  H       3.041420     -4.950906     -0.512747
  H       2.570225     -6.125633      0.724897
  H       4.962360     -3.466287     -0.174818
  H       7.025697     -2.948907      1.101891
  H       7.410457     -3.997134      3.335452
  H       5.720473     -5.572667      4.266278
  H       3.653122     -6.079882      2.986738
  H       2.105271     -2.703049     -0.556557
  H       0.322648     -1.154344      0.190982
  H      -7.093987     -5.276359      5.851713
  H      -8.580698     -4.318538      5.605510
  H      -8.281551     -5.755364      4.610451
  H      -6.657741     -3.138654      4.614588
  H      -7.390076     -2.873798      2.296750
  H      -8.457113     -4.290818      2.416068
  H     -10.675357     -4.059816      3.267326
  H     -12.450907     -2.680302      4.298982
  H     -11.875339      0.845919      5.516280
  H     -13.122024     -0.152731      4.771631
  H     -14.741142     -0.412151      6.445999
  H     -15.420401     -1.225038      8.692253
  H     -13.691189     -2.008187     10.312691
  H     -11.286139     -1.973363      9.656744
  H     -10.617683     -1.171129      7.408290
  H      -9.594174      0.454229      5.017641
  H      -7.816720     -0.926056      3.978723
  H      -4.542883     -6.018545      7.028591
  H      -2.946236     -6.701761      7.417286
  H      -3.609590     -5.397014      8.415911
  H      -3.558599     -3.813971      6.553659
  H      -1.272151     -3.314323      6.390200
  H      -1.646360     -3.895922      8.024553
  H      -0.946124     -6.418402      8.556270
  H       0.916400     -8.010146      8.308505
  H       3.412584     -7.835594      5.471895
  H       2.597257     -9.011176      6.514966
  H       3.457208     -9.474522      8.701424
  H       5.137156     -9.050974     10.483420
  H       6.654092     -7.078904     10.326612
  H       6.474451     -5.536782      8.375055
  H       4.781417     -5.958028      6.607887
  H       2.405128     -5.751860      4.959494
  H       0.546851     -4.152579      5.217718
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.995712386429
  N      -3.080476     -3.359561      2.041947
  C      -2.759415     -4.302955      0.970451
  C      -2.615321     -5.698118      1.565665
  N      -3.684951     -5.951206      2.574259
  C      -4.987494     -6.308110      1.930744
  C      -6.144595     -5.975280      2.862574
  N      -5.888386     -4.671311      3.487257
  Mo     -3.988098     -4.141779      3.635373
  N      -2.955795     -5.067643      5.054837
  C      -2.361072     -6.336919      4.630763
  C      -3.267077     -6.973408      3.583138
  H      -2.251324     -7.057461      5.459778
  H      -1.342784     -6.194171      4.225184
  H      -4.182352     -7.332462      4.074092
  H      -2.783946     -7.826660      3.072952
  H      -7.069698     -5.971728      2.253868
  H      -6.278821     -6.782899      3.612375
  H      -5.060283     -5.692792      1.022476
  H      -4.989728     -7.372615      1.632997
  H      -1.806871     -4.055885      0.469941
  H      -3.534272     -4.306757      0.175679
  H      -1.653826     -5.771842      2.090105
  H      -2.643765     -6.474671      0.778991
  C      -3.047732     -1.517350      0.329693
  C      -2.827516     -1.942524      1.785668
  C      -1.420758     -1.495890      2.308614
  C      -0.290410     -2.376133      1.862376
  C      -0.027450     -3.568994      2.553057
  C       0.966856     -4.445912      2.125290
  C       1.749107     -4.155472      1.000704
  C       2.870311     -5.078095      0.565663
  C       4.162192     -4.803604      1.316625
  C       5.125153     -3.924394      0.802468
  C       6.285925     -3.632311      1.520522
  C       6.502742     -4.220477      2.770312
  C       5.555181     -5.103753      3.292265
  C       4.395748     -5.392424      2.568801
  C       1.500032     -2.956781      0.317492
  C       0.495945     -2.082584      0.739430
  C      -7.795529     -4.893670      5.093619
  C      -7.056329     -4.021145      4.077624
  C      -8.014744     -3.461434      2.989920
  C      -9.111189     -2.601238      3.555042
  C     -10.432098     -3.066411      3.653243
  C     -11.431735     -2.289163      4.234084
  C     -11.148382     -1.012389      4.741302
  C     -12.225818     -0.194160      5.411960
  C     -12.633247     -0.721395      6.775870
  C     -13.982043     -0.747743      7.155156
  C     -14.365159     -1.204704      8.418097
  C     -13.399438     -1.647359      9.324748
  C     -12.051648     -1.629482      8.956125
  C     -11.673634     -1.173449      7.692139
  C      -9.833490     -0.542054      4.637851
  C      -8.832892     -1.321363      4.053620
  C      -3.530692     -5.772999      7.384156
  C      -2.907662     -4.706344      6.470038
  C      -1.518143     -4.214459      6.975035
  C      -0.366076     -5.178520      6.879117
  C      -0.223880     -6.271744      7.750176
  C       0.831077     -7.173607      7.611685
  C       1.790280     -7.015012      6.601169
  C       2.955982     -7.973131      6.465440
  C       4.005336     -7.747833      7.534793
  C       4.115189     -8.604880      8.636377
  C       5.060050     -8.366886      9.637711
  C       5.912444     -7.264858      9.549017
  C       5.814557     -6.403672      8.451961
  C       4.867628     -6.644014      7.456246
  C       1.668665     -5.910032      5.751602
  C       0.614922     -5.007192      5.893777
  H      -4.027801     -1.857428     -0.034482
  H      -2.271948     -1.924991     -0.334683
  H      -3.014931     -0.421288      0.246690
  H      -3.554320     -1.379496      2.401686
  H      -1.240694     -0.452717      2.000359
  H      -1.473214     -1.510441      3.408425
  H      -0.642032     -3.817797      3.418795
  H       1.145388     -5.368592      2.683606
  H       3.040401     -4.949727     -0.513586
  H       2.569790     -6.124925      0.723867
  H       4.960867     -3.464272     -0.175421
  H       7.024372     -2.946735      1.101065
  H       7.410473     -3.996319      3.333637
  H       5.721587     -5.573458      4.263943
  H       3.653615     -6.080171      2.984917
  H       2.103830     -2.702919     -0.557605
  H       0.321365     -1.154135      0.190142
  H      -7.093816     -5.276979      5.851766
  H      -8.580506     -4.318991      5.605792
  H      -8.281507     -5.755551      4.610371
  H      -6.657467     -3.138993      4.614982
  H      -7.389659     -2.874025      2.296991
  H      -8.456922     -4.290888      2.416390
  H     -10.674870     -4.059935      3.268206
  H     -12.450235     -2.680311      4.299954
  H     -11.874204      0.846023      5.517212
  H     -13.120884     -0.151582      4.771310
  H     -14.740793     -0.406420      6.446207
  H     -15.421897     -1.219330      8.691926
  H     -13.694575     -2.008287     10.311493
  H     -11.289514     -1.979233      9.655322
  H     -10.619232     -1.176796      7.407374
  H      -9.593472      0.454446      5.017474
  H      -7.816172     -0.925987      3.978480
  H      -4.542052     -6.018587      7.028842
  H      -2.945432     -6.702173      7.416979
  H      -3.608228     -5.397497      8.415996
  H      -3.557542     -3.814159      6.553864
  H      -1.271085     -3.314878      6.389693
  H      -1.644941     -3.896023      8.024263
  H      -0.945447     -6.418164      8.556628
  H       0.916670     -8.010471      8.309587
  H       3.413152     -7.837179      5.472904
  H       2.597648     -9.012501      6.516175
  H       3.452983     -9.471500      8.706436
  H       5.132217     -9.046838     10.488752
  H       6.653249     -7.078242     10.328322
  H       6.478451     -5.540702      8.372698
  H       4.786201     -5.963038      6.605088
  H       2.405815     -5.754166      4.959516
  H       0.548042     -4.154105      5.217070
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.995712917334
  N      -3.080555     -3.359535      2.042251
  C      -2.759534     -4.302720      0.970581
  C      -2.615210     -5.697909      1.565682
  N      -3.684650     -5.951096      2.574470
  C      -4.987290     -6.308009      1.931133
  C      -6.144228     -5.975340      2.863234
  N      -5.888013     -4.671346      3.487884
  Mo     -3.987748     -4.141842      3.635822
  N      -2.954934     -5.067768      5.054935
  C      -2.360251     -6.336974      4.630537
  C      -3.266536     -6.973414      3.583161
  H      -2.250030     -7.057506      5.459498
  H      -1.342143     -6.194076      4.224562
  H      -4.181732     -7.332485      4.074250
  H      -2.783570     -7.826619      3.072739
  H      -7.069481     -5.971931      2.254756
  H      -6.278171     -6.782937      3.613108
  H      -5.060351     -5.692576      1.022970
  H      -4.989443     -7.372473      1.633244
  H      -1.807070     -4.055485      0.469997
  H      -3.534499     -4.306477      0.175917
  H      -1.653619     -5.771464      2.089974
  H      -2.643744     -6.474508      0.779066
  C      -3.048733     -1.517141      0.330157
  C      -2.828152     -1.942374      1.786040
  C      -1.421394     -1.495401      2.308793
  C      -0.290969     -2.375398      1.862330
  C      -0.027492     -3.567999      2.553218
  C       0.966901     -4.444847      2.125363
  C       1.748617     -4.154554      1.000407
  C       2.869811     -5.077139      0.565137
  C       4.161938     -4.802572      1.315517
  C       5.124502     -3.923093      0.801053
  C       6.285640     -3.631113      1.518553
  C       6.503345     -4.219675      2.767973
  C       5.556148     -5.103179      3.290239
  C       4.396294     -5.391693      2.567418
  C       1.498998     -2.956104      0.316941
  C       0.494932     -2.081997      0.739006
  C      -7.795335     -4.893669      5.094052
  C      -7.055981     -4.021135      4.078173
  C      -8.014218     -3.461361      2.990382
  C      -9.110731     -2.601153      3.555432
  C     -10.431637     -3.066355      3.653613
  C     -11.431331     -2.289088      4.234342
  C     -11.148054     -1.012257      4.741474
  C     -12.225588     -0.193990      5.411858
  C     -12.634230     -0.721512      6.775298
  C     -13.983048     -0.744189      7.154809
  C     -14.367273     -1.201060      8.417431
  C     -13.402696     -1.647332      9.323537
  C     -12.054937     -1.633155      8.954685
  C     -11.675798     -1.177177      7.691006
  C      -9.833170     -0.541920      4.638064
  C      -8.832514     -1.321241      4.053935
  C      -3.529453     -5.773304      7.384265
  C      -2.906439     -4.706654      6.470168
  C      -1.516753     -4.215001      6.974880
  C      -0.364967     -5.179415      6.879050
  C      -0.222916     -6.272257      7.750609
  C       0.831824     -7.174434      7.612479
  C       1.790922     -7.016560      6.601756
  C       2.956543     -7.974874      6.466423
  C       4.005722     -7.749137      7.535826
  C       4.112736     -8.603366      8.639894
  C       5.057250     -8.364662      9.641378
  C       5.912143     -7.264754      9.550364
  C       5.817146     -6.406457      8.450803
  C       4.870559     -6.647505      7.454926
  C       1.669395     -5.911998      5.751605
  C       0.615886     -5.008847      5.893452
  H      -4.029064     -1.856861     -0.033664
  H      -2.273365     -1.925086     -0.334512
  H      -3.015547     -0.421096      0.247089
  H      -3.555014     -1.379612      2.402225
  H      -1.241747     -0.452150      2.000544
  H      -1.473662     -1.510043      3.408605
  H      -0.641716     -3.816819      3.419212
  H       1.145780     -5.367220      2.684069
  H       3.039295     -4.948972     -0.514228
  H       2.569352     -6.123933      0.723719
  H       4.959645     -3.462705     -0.176612
  H       7.023712     -2.945205      1.098964
  H       7.411422     -3.995638      3.330782
  H       5.723262     -5.573326      4.261580
  H       3.654218     -6.079366      2.983775
  H       2.102400     -2.702458     -0.558494
  H       0.319968     -1.153741      0.189512
  H      -7.093648     -5.277393      5.851987
  H      -8.580123     -4.318923      5.606431
  H      -8.281679     -5.755211      4.610558
  H      -6.657083     -3.139028      4.615583
  H      -7.389164     -2.873931      2.297460
  H      -8.456434     -4.290785      2.416823
  H     -10.674410     -4.059893      3.268612
  H     -12.449809     -2.680296      4.300167
  H     -11.873712      0.846044      5.517801
  H     -13.120211     -0.150711      4.770617
  H     -14.740904     -0.400044      6.446267
  H     -15.423996     -1.212818      8.691459
  H     -13.698740     -2.008231     10.310021
  H     -11.293728     -1.985786      9.653443
  H     -10.621481     -1.183351      7.405984
  H      -9.593141      0.454587      5.017665
  H      -7.815822     -0.925787      3.978837
  H      -4.541015     -6.018572      7.029324
  H      -2.944452     -6.702662      7.416765
  H      -3.606503     -5.397988      8.416218
  H      -3.556209     -3.814391      6.554154
  H      -1.269611     -3.315603      6.389297
  H      -1.643284     -3.896305      8.024057
  H      -0.944419     -6.418049      8.557235
  H       0.917277     -8.010919      8.310844
  H       3.413778     -7.839323      5.473881
  H       2.598081     -9.014187      6.517565
  H       3.448633     -9.468383      8.711792
  H       5.127207     -9.042439     10.494337
  H       6.652687     -7.077613     10.329791
  H       6.483032     -5.545195      8.369707
  H       4.791506     -5.968802      6.601732
  H       2.406538     -5.756868      4.959364
  H       0.549262     -4.156072      5.216317
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.995713034620
  N      -3.080650     -3.359433      2.042683
  C      -2.759720     -4.302420      0.970838
  C      -2.615200     -5.697660      1.565775
  N      -3.684425     -5.950965      2.574767
  C      -4.987215     -6.307786      1.931654
  C      -6.143930     -5.975220      2.864061
  N      -5.887659     -4.671171      3.488632
  Mo     -3.987346     -4.141892      3.636416
  N      -2.954043     -5.068026      5.055119
  C      -2.359475     -6.337174      4.630362
  C      -3.266084     -6.973464      3.583196
  H      -2.248943     -7.057752      5.459241
  H      -1.341513     -6.194217      4.224047
  H      -4.181185     -7.332531      4.074461
  H      -2.783321     -7.826621      3.072501
  H      -7.069365     -5.971983      2.255860
  H      -6.277548     -6.782758      3.614050
  H      -5.060494     -5.692256      1.023579
  H      -4.989414     -7.372221      1.633657
  H      -1.807346     -4.055059      0.470146
  H      -3.534813     -4.306128      0.176293
  H      -1.653506     -5.771117      2.089899
  H      -2.643838     -6.474255      0.779162
  C      -3.049524     -1.516804      0.330795
  C      -2.828666     -1.942175      1.786593
  C      -1.421918     -1.494959      2.309225
  C      -0.291435     -2.374729      1.862528
  C      -0.027537     -3.567209      2.553459
  C       0.966903     -4.443931      2.125389
  C       1.748191     -4.153624      1.000139
  C       2.869353     -5.076195      0.564736
  C       4.161821     -4.801555      1.314396
  C       5.124129     -3.922157      0.799307
  C       6.285783     -3.630319      1.516026
  C       6.504299     -4.218950      2.765273
  C       5.557306     -5.102298      3.288169
  C       4.396898     -5.390646      2.566162
  C       1.498139     -2.955303      0.316621
  C       0.494065     -2.081338      0.738911
  C      -7.795149     -4.893377      5.094635
  C      -7.055642     -4.020876      4.078837
  C      -8.013715     -3.461078      2.990927
  C      -9.110445     -2.601019      3.555817
  C     -10.431358     -3.066290      3.653559
  C     -11.431275     -2.289113      4.234033
  C     -11.148232     -1.012298      4.741342
  C     -12.226050     -0.194107      5.411300
  C     -12.635673     -0.721670      6.774446
  C     -13.984448     -0.740650      7.154375
  C     -14.369608     -1.197189      8.416820
  C     -13.406048     -1.646851      9.322352
  C     -12.058384     -1.636406      8.953069
  C     -11.678302     -1.180738      7.689553
  C      -9.833340     -0.541912      4.638399
  C      -8.832453     -1.321147      4.054521
  C      -3.528176     -5.773767      7.384473
  C      -2.905190     -4.707102      6.470385
  C      -1.515342     -4.215744      6.974860
  C      -0.363839     -5.180513      6.879130
  C      -0.221854     -6.272992      7.751163
  C       0.832719     -7.175407      7.613298
  C       1.791682     -7.018174      6.602356
  C       2.957215     -7.976693      6.467380
  C       4.006311     -7.750465      7.536749
  C       4.110869     -8.602072      8.643104
  C       5.055139     -8.362639      9.644632
  C       5.912258     -7.264637      9.551395
  C       5.819770     -6.409035      8.449534
  C       4.873420     -6.650810      7.453591
  C       1.670179     -5.914039      5.751639
  C       0.616843     -5.010643      5.893253
  H      -4.030117     -1.856064     -0.032758
  H      -2.274546     -1.925048     -0.334141
  H      -3.015877     -0.420768      0.247767
  H      -3.555608     -1.379650      2.402900
  H      -1.242604     -0.451630      2.001039
  H      -1.474003     -1.509722      3.409041
  H      -0.641464     -3.816108      3.419649
  H       1.146036     -5.366188      2.684203
  H       3.038247     -4.948592     -0.514787
  H       2.568916     -6.122906      0.724004
  H       4.958716     -3.461688     -0.178225
  H       7.023595     -2.944390      1.096005
  H       7.412838     -3.995117      3.327414
  H       5.725071     -5.572514      4.259365
  H       3.654928     -6.078108      2.983043
  H       2.101212     -2.701695     -0.559056
  H       0.318758     -1.153174      0.189370
  H      -7.093504     -5.277576      5.852319
  H      -8.579659     -4.318474      5.607261
  H      -8.281959     -5.754560      4.610954
  H      -6.656692     -3.138829      4.616311
  H      -7.388652     -2.873540      2.298115
  H      -8.455722     -4.290536      2.417255
  H     -10.674014     -4.059795      3.268400
  H     -12.449752     -2.680393      4.299455
  H     -11.874189      0.845900      5.517641
  H     -13.120297     -0.150561      4.769541
  H     -14.741521     -0.393871      6.446278
  H     -15.426277     -1.206068      8.691178
  H     -13.702848     -2.007523     10.308692
  H     -11.298000     -1.991732      9.651359
  H     -10.624110     -1.189806      7.404160
  H      -9.593405      0.454548      5.018187
  H      -7.815786     -0.925556      3.979807
  H      -4.539948     -6.018695      7.029899
  H      -2.943438     -6.703310      7.416603
  H      -3.604736     -5.398648      8.416540
  H      -3.554847     -3.814769      6.554579
  H      -1.268007     -3.316497      6.389128
  H      -1.641710     -3.896867      8.024002
  H      -0.943281     -6.418263      8.557956
  H       0.918086     -8.011560      8.312063
  H       3.414475     -7.841575      5.474812
  H       2.598645     -9.015948      6.518992
  H       3.445091     -9.465654      8.716744
  H       5.123176     -9.038385     10.499355
  H       6.652617     -7.076938     10.330864
  H       6.487438     -5.549319      8.366679
  H       4.796409     -5.974234      6.598520
  H       2.407314     -5.759429      4.959290
  H       0.550353     -4.158169      5.215713
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.995712757479
  N      -3.080755     -3.359390      2.043185
  C      -2.759876     -4.302203      0.971185
  C      -2.615204     -5.697504      1.565938
  N      -3.684254     -5.950947      2.575079
  C      -4.987188     -6.307626      1.932153
  C      -6.143706     -5.975118      2.864813
  N      -5.887375     -4.671018      3.489325
  Mo     -3.986977     -4.142055      3.637046
  N      -2.953266     -5.068457      5.055353
  C      -2.358843     -6.337555      4.630274
  C      -3.265737     -6.973644      3.583227
  H      -2.248180     -7.058226      5.459054
  H      -1.340971     -6.194610      4.223735
  H      -4.180740     -7.332720      4.074665
  H      -2.783148     -7.826743      3.072273
  H      -7.069294     -5.972033      2.256850
  H      -6.277043     -6.782605      3.614901
  H      -5.060596     -5.692013      1.024148
  H      -4.989511     -7.372038      1.634069
  H      -1.807569     -4.054739      0.470414
  H      -3.535061     -4.305872      0.176723
  H      -1.653439     -5.770918      2.089941
  H      -2.643891     -6.474042      0.779271
  C      -3.050164     -1.516541      0.331490
  C      -2.829079     -1.942062      1.787218
  C      -1.422371     -1.494650      2.309779
  C      -0.291805     -2.374207      1.862899
  C      -0.027555     -3.566650      2.553782
  C       0.966938     -4.443180      2.125463
  C       1.747916     -4.152742      1.000001
  C       2.869066     -5.075263      0.564524
  C       4.161844     -4.800465      1.313546
  C       5.123841     -3.921052      0.797913
  C       6.285940     -3.629220      1.513912
  C       6.505173     -4.217870      2.763047
  C       5.558448     -5.101164      3.286476
  C       4.397584     -5.389511      2.565174
  C       1.497519     -2.954477      0.316555
  C       0.493376     -2.080704      0.739094
  C      -7.795022     -4.893081      5.095157
  C      -7.055388     -4.020626      4.079402
  C      -8.013328     -3.460859      2.991355
  C      -9.110363     -2.601049      3.556012
  C     -10.431279     -3.066443      3.653101
  C     -11.431522     -2.289427      4.233233
  C     -11.148822     -1.012656      4.740843
  C     -12.227028     -0.194625      5.410303
  C     -12.637195     -0.721784      6.773471
  C     -13.985748     -0.736411      7.154432
  C     -14.371482     -1.192142      8.416977
  C     -13.408742     -1.645383      9.321621
  C     -12.061352     -1.639340      8.951290
  C     -11.680691     -1.184450      7.687652
  C      -9.833921     -0.542167      4.638598
  C      -8.832697     -1.321244      4.055055
  C      -3.527067     -5.774393      7.384740
  C      -2.904123     -4.707699      6.470644
  C      -1.514132     -4.216624      6.974942
  C      -0.362870     -5.181689      6.879283
  C      -0.220919     -6.273906      7.751654
  C       0.833530     -7.176486      7.613934
  C       1.792395     -7.019701      6.602846
  C       2.957853     -7.978391      6.468131
  C       4.006978     -7.751689      7.537369
  C       4.109525     -8.600971      8.645725
  C       5.053682     -8.360867      9.647175
  C       5.912729     -7.264534      9.551879
  C       5.822297     -6.411321      8.448017
  C       4.876044     -6.653763      7.452128
  C       1.670910     -5.915889      5.751718
  C       0.617682     -5.012329      5.893186
  H      -4.030941     -1.855457     -0.031880
  H      -2.275460     -1.924944     -0.333663
  H      -3.016205     -0.420503      0.248574
  H      -3.556107     -1.379747      2.403617
  H      -1.243298     -0.451258      2.001670
  H      -1.474316     -1.509526      3.409602
  H      -0.641241     -3.815657      3.420120
  H       1.146300     -5.365451      2.684183
  H       3.037535     -4.948276     -0.515141
  H       2.568699     -6.121903      0.724482
  H       4.957887     -3.460502     -0.179489
  H       7.023482     -2.943269      1.093460
  H       7.414091     -3.994133      3.324610
  H       5.726795     -5.571318      4.257603
  H       3.655933     -6.077018      2.982518
  H       2.100332     -2.700762     -0.559271
  H       0.317755     -1.152571      0.189596
  H      -7.093408     -5.277643      5.852638
  H      -8.579277     -4.318005      5.607983
  H      -8.282215     -5.754005      4.611387
  H      -6.656415     -3.138629      4.616937
  H      -7.388219     -2.873175      2.298712
  H      -8.454971     -4.290405      2.417533
  H     -10.673714     -4.059911      3.267703
  H     -12.450001     -2.680798      4.298087
  H     -11.875481      0.845509      5.516555
  H     -13.121063     -0.151351      4.768217
  H     -14.742211     -0.386861      6.447039
  H     -15.427969     -1.197624      8.692125
  H     -13.706004     -2.005457     10.308040
  H     -11.301632     -1.997517      9.648849
  H     -10.626759     -1.196971      7.401449
  H      -9.594172      0.454228      5.018676
  H      -7.816052     -0.925492      3.980915
  H      -4.539012     -6.019026      7.030455
  H      -2.942533     -6.704078      7.416512
  H      -3.603216     -5.399450      8.416902
  H      -3.553671     -3.815307      6.555063
  H      -1.266569     -3.317478      6.389157
  H      -1.640422     -3.897660      8.024066
  H      -0.942288     -6.418834      8.558564
  H       0.918836     -8.012422      8.312963
  H       3.415081     -7.843652      5.475511
  H       2.599211     -9.017600      6.520192
  H       3.442300     -9.463296      8.720968
  H       5.120142     -9.034805     10.503450
  H       6.653007     -7.076314     10.331299
  H       6.491511     -5.552968      8.363526
  H       4.800678     -5.979074      6.595423
  H       2.408052     -5.761533      4.959331
  H       0.551236     -4.160074      5.215352
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.995713611297
  N      -3.080819     -3.359304      2.043773
  C      -2.759944     -4.301962      0.971634
  C      -2.615186     -5.697336      1.566183
  N      -3.684150     -5.950943      2.575373
  C      -4.987173     -6.307456      1.932514
  C      -6.143581     -5.974991      2.865315
  N      -5.887206     -4.670888      3.489853
  Mo     -3.986723     -4.142222      3.637662
  N      -2.952795     -5.068927      5.055661
  C      -2.358490     -6.337982      4.630333
  C      -3.265548     -6.973840      3.583260
  H      -2.247862     -7.058793      5.458994
  H      -1.340637     -6.195072      4.223734
  H      -4.180482     -7.332965      4.074788
  H      -2.783052     -7.826857      3.072085
  H      -7.069248     -5.971974      2.257481
  H      -6.276761     -6.782482      3.615424
  H      -5.060597     -5.691746      1.024577
  H      -4.989626     -7.371841      1.634329
  H      -1.807668     -4.054418      0.470842
  H      -3.535166     -4.305567      0.177202
  H      -1.653402     -5.770766      2.090148
  H      -2.643850     -6.473764      0.779405
  C      -3.050452     -1.516226      0.332310
  C      -2.829220     -1.941940      1.787973
  C      -1.422529     -1.494518      2.310513
  C      -0.291935     -2.373960      1.863464
  C      -0.027514     -3.566476      2.554193
  C       0.966954     -4.442863      2.125603
  C       1.747761     -4.152251      1.000030
  C       2.868825     -5.074755      0.564397
  C       4.161883     -4.799763      1.312880
  C       5.123588     -3.920324      0.796759
  C       6.286011     -3.628348      1.512178
  C       6.505796     -4.216871      2.761296
  C       5.559349     -5.100158      3.285195
  C       4.398171     -5.388669      2.564439
  C       1.497227     -2.953924      0.316787
  C       0.493063     -2.080277      0.739594
  C      -7.794986     -4.892851      5.095523
  C      -7.055258     -4.020423      4.079796
  C      -8.013100     -3.460697      2.991628
  C      -9.110407     -2.601119      3.556054
  C     -10.431320     -3.066633      3.652523
  C     -11.431876     -2.289764      4.232317
  C     -11.149503     -1.013033      4.740195
  C     -12.228068     -0.195144      5.409205
  C     -12.638364     -0.721750      6.772572
  C     -13.986736     -0.733739      7.154295
  C     -14.372670     -1.188718      8.417038
  C     -13.410320     -1.643859      9.321160
  C     -12.063141     -1.640478      8.950060
  C     -11.682277     -1.186328      7.686203
  C      -9.834591     -0.542436      4.638612
  C      -8.833047     -1.321366      4.055408
  C      -3.526444     -5.775091      7.385037
  C      -2.903525     -4.708333      6.470981
  C      -1.513452     -4.217446      6.975225
  C      -0.362324     -5.182668      6.879551
  C      -0.220405     -6.274817      7.752014
  C       0.833977     -7.177471      7.614294
  C       1.792826     -7.020826      6.603182
  C       2.958266     -7.979576      6.468566
  C       4.007520     -7.752497      7.537596
  C       4.108794     -8.600116      8.647361
  C       5.052981     -8.359509      9.648642
  C       5.913358     -7.264341      9.551782
  C       5.824223     -6.412824      8.446521
  C       4.877926     -6.655770      7.450783
  C       1.671367     -5.917121      5.751926
  C       0.618179     -5.013494      5.893362
  H      -4.031323     -1.854960     -0.030969
  H      -2.275891     -1.924638     -0.333003
  H      -3.016358     -0.420178      0.249564
  H      -3.556265     -1.379749      2.404472
  H      -1.243513     -0.451082      2.002533
  H      -1.474394     -1.509543      3.410340
  H      -0.641054     -3.815581      3.420613
  H       1.146451     -5.365263      2.684077
  H       3.036999     -4.948201     -0.515367
  H       2.568556     -6.121356      0.724848
  H       4.957182     -3.459822     -0.180590
  H       7.023332     -2.942431      1.091295
  H       7.414960     -3.993056      3.322429
  H       5.728147     -5.570117      4.256338
  H       3.656910     -6.076332      2.982198
  H       2.099879     -2.700026     -0.559097
  H       0.317272     -1.152096      0.190230
  H      -7.093374     -5.277593      5.852887
  H      -8.579081     -4.317654      5.608463
  H      -8.282372     -5.753662      4.611743
  H      -6.656305     -3.138457      4.617386
  H      -7.387918     -2.872900      2.299142
  H      -8.454398     -4.290336      2.417679
  H     -10.673517     -4.060074      3.266904
  H     -12.450359     -2.681208      4.296655
  H     -11.876920      0.845168      5.515086
  H     -13.122030     -0.152422      4.766980
  H     -14.742923     -0.382731      6.447325
  H     -15.429017     -1.192141      8.692757
  H     -13.707741     -2.003360     10.307740
  H     -11.303733     -2.000165      9.647185
  H     -10.628529     -1.200950      7.399438
  H      -9.595055      0.453917      5.018935
  H      -7.816410     -0.925495      3.981799
  H      -4.538477     -6.019534      7.030865
  H      -2.942005     -6.704843      7.416524
  H      -3.602376     -5.400307      8.417269
  H      -3.552995     -3.815904      6.555593
  H      -1.265727     -3.318310      6.389498
  H      -1.639738     -3.898516      8.024362
  H      -0.941751     -6.419650      8.558961
  H       0.919241     -8.013365      8.313379
  H       3.415386     -7.845067      5.475872
  H       2.599625     -9.018767      6.520966
  H       3.440571     -9.461560      8.723824
  H       5.118446     -9.032148     10.506014
  H       6.653665     -7.075728     10.331080
  H       6.494500     -5.555424      8.360783
  H       4.803570     -5.982420      6.592938
  H       2.408525     -5.762747      4.959562
  H       0.551719     -4.161304      5.215441
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.995713846892
  N      -3.080884     -3.359234      2.044371
  C      -2.759947     -4.301736      0.972099
  C      -2.615135     -5.697190      1.566430
  N      -3.684090     -5.950999      2.575574
  C      -4.987138     -6.307357      1.932663
  C      -6.143527     -5.974949      2.865502
  N      -5.887154     -4.670877      3.490139
  Mo     -3.986607     -4.142452      3.638192
  N      -2.952607     -5.069467      5.055960
  C      -2.358370     -6.338471      4.630444
  C      -3.265470     -6.974093      3.583226
  H      -2.247873     -7.059452      5.458974
  H      -1.340484     -6.195582      4.223914
  H      -4.180369     -7.333313      4.074747
  H      -2.782987     -7.827001      3.071861
  H      -7.069208     -5.971948      2.257697
  H      -6.276646     -6.782485      3.615569
  H      -5.060502     -5.691535      1.024799
  H      -4.989683     -7.371707      1.634358
  H      -1.807673     -4.054101      0.471350
  H      -3.535154     -4.305257      0.177652
  H      -1.653373     -5.770659      2.090427
  H      -2.643707     -6.473477      0.779505
  C      -3.050539     -1.515921      0.333168
  C      -2.829234     -1.941848      1.788770
  C      -1.422552     -1.494519      2.311341
  C      -0.291944     -2.373890      1.864156
  C      -0.027454     -3.566518      2.554700
  C       0.966966     -4.442799      2.125868
  C       1.747690     -4.152007      1.000253
  C       2.868638     -5.074507      0.564415
  C       4.161936     -4.799240      1.312424
  C       5.123317     -3.919707      0.795866
  C       6.285958     -3.627440      1.510817
  C       6.506240     -4.215757      2.759954
  C       5.560124     -5.099136      3.284269
  C       4.398741     -5.387956      2.563955
  C       1.497136     -2.953564      0.317253
  C       0.492974     -2.080002      0.740301
  C      -7.795055     -4.892821      5.095650
  C      -7.055263     -4.020388      4.079949
  C      -8.013038     -3.460706      2.991683
  C      -9.110530     -2.601279      3.555919
  C     -10.431432     -3.066887      3.651967
  C     -11.432216     -2.290105      4.231485
  C     -11.150087     -1.013379      4.739491
  C     -12.228908     -0.195567      5.408160
  C     -12.638969     -0.721531      6.771859
  C     -13.987208     -0.732441      7.154095
  C     -14.373000     -1.186741      8.417121
  C     -13.410640     -1.642287      9.321037
  C     -12.063606     -1.639990      8.949424
  C     -11.682881     -1.186512      7.685274
  C      -9.835169     -0.542694      4.638357
  C      -8.833393     -1.321535      4.055438
  C      -3.526310     -5.775906      7.385257
  C      -2.903378     -4.709049      6.471315
  C      -1.513292     -4.218254      6.975641
  C      -0.362201     -5.183515      6.879886
  C      -0.220347     -6.275771      7.752220
  C       0.834018     -7.178429      7.614414
  C       1.792945     -7.021659      6.603404
  C       2.958427     -7.980368      6.468776
  C       4.007846     -7.752972      7.537575
  C       4.108230     -8.599309      8.648409
  C       5.052509     -8.358306      9.649495
  C       5.913885     -7.264024      9.551380
  C       5.825652     -6.413804      8.445058
  C       4.879254     -6.657148      7.449500
  C       1.671547     -5.917863      5.752268
  C       0.618348     -5.014247      5.893744
  H      -4.031429     -1.854610     -0.030094
  H      -2.276017     -1.924227     -0.332254
  H      -3.016458     -0.419858      0.250614
  H      -3.556259     -1.379735      2.405368
  H      -1.243494     -0.451047      2.003522
  H      -1.474401     -1.509715      3.411172
  H      -0.640922     -3.815716      3.421147
  H       1.146561     -5.365360      2.684052
  H       3.036575     -4.948235     -0.515420
  H       2.568516     -6.121095      0.725224
  H       4.956495     -3.459349     -0.181480
  H       7.023045     -2.941521      1.089532
  H       7.415550     -3.991704      3.320758
  H       5.729334     -5.568871      4.255447
  H       3.657907     -6.075840      2.982094
  H       2.099692     -2.699460     -0.558635
  H       0.317107     -1.151741      0.191097
  H      -7.093426     -5.277580      5.852979
  H      -8.579096     -4.317576      5.608617
  H      -8.282453     -5.753633      4.611893
  H      -6.656371     -3.138434      4.617591
  H      -7.387785     -2.872863      2.299296
  H      -8.454097     -4.290427      2.417674
  H     -10.673436     -4.060330      3.266231
  H     -12.450703     -2.681597      4.295492
  H     -11.878156      0.844940      5.513462
  H     -13.122930     -0.153542      4.765978
  H     -14.743425     -0.381138      6.447304
  H     -15.429251     -1.189327      8.693220
  H     -13.707948     -2.001266     10.307841
  H     -11.304186     -1.999994      9.646372
  H     -10.629244     -1.201994      7.398158
  H      -9.595812      0.453660      5.018793
  H      -7.816759     -0.925598      3.982182
  H      -4.538350     -6.020251      7.031033
  H      -2.941878     -6.705667      7.416543
  H      -3.602211     -5.401277      8.417540
  H      -3.552806     -3.816605      6.556066
  H      -1.265478     -3.319048      6.390060
  H      -1.639635     -3.899461      8.024815
  H      -0.941726     -6.420710      8.559115
  H       0.919224     -8.014432      8.313374
  H       3.415394     -7.845972      5.476002
  H       2.599851     -9.019564      6.521430
  H       3.439255     -9.460081      8.725858
  H       5.117289     -9.029942     10.507706
  H       6.654271     -7.075107     10.330530
  H       6.496721     -5.557125      8.358315
  H       4.805585     -5.984824      6.590795
  H       2.408751     -5.763279      4.959990
  H       0.551873     -4.161977      5.215924
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.995713772006
  N      -3.080937     -3.359159      2.044727
  C      -2.759873     -4.301536      0.972362
  C      -2.615025     -5.697054      1.566517
  N      -3.684027     -5.951051      2.575560
  C      -4.987040     -6.307318      1.932518
  C      -6.143488     -5.974977      2.865309
  N      -5.887172     -4.670953      3.490071
  Mo     -3.986599     -4.142646      3.638430
  N      -2.952630     -5.069880      5.056078
  C      -2.358393     -6.338835      4.630463
  C      -3.265432     -6.974286      3.583056
  H      -2.248044     -7.059955      5.458891
  H      -1.340449     -6.195939      4.224075
  H      -4.180330     -7.333619      4.074495
  H      -2.782892     -7.827088      3.071569
  H      -7.069134     -5.971971      2.257458
  H      -6.276614     -6.782579      3.615305
  H      -5.060319     -5.691402      1.024712
  H      -4.989602     -7.371636      1.634107
  H      -1.807578     -4.053803      0.471703
  H      -3.535025     -4.304989      0.177863
  H      -1.653309     -5.770548      2.090591
  H      -2.643473     -6.473218      0.779464
  C      -3.050479     -1.515666      0.333737
  C      -2.829187     -1.941760      1.789296
  C      -1.422516     -1.494554      2.311947
  C      -0.291898     -2.373902      1.864706
  C      -0.027415     -3.566607      2.555137
  C       0.966959     -4.442854      2.126178
  C       1.747663     -4.151969      1.000559
  C       2.868504     -5.074495      0.564562
  C       4.161939     -4.799000      1.312287
  C       5.123037     -3.919288      0.795506
  C       6.285764     -3.626745      1.510209
  C       6.506410     -4.214968      2.759323
  C       5.560591     -5.098542      3.283843
  C       4.399127     -5.387641      2.563773
  C       1.497157     -2.953435      0.317714
  C       0.493021     -2.079891      0.740894
  C      -7.795157     -4.892986      5.095453
  C      -7.055341     -4.020503      4.079791
  C      -8.013084     -3.460839      2.991478
  C      -9.110671     -2.601503      3.555630
  C     -10.431557     -3.067185      3.651478
  C     -11.432465     -2.290469      4.230874
  C     -11.150475     -1.013750      4.738953
  C     -12.229420     -0.196014      5.407502
  C     -12.638960     -0.721402      6.771589
  C     -13.987047     -0.731917      7.154376
  C     -14.372416     -1.185644      8.417733
  C     -13.409778     -1.641012      9.321444
  C     -12.062899     -1.639110      8.949284
  C     -11.682594     -1.186198      7.684798
  C      -9.835561     -0.542987      4.638030
  C      -8.833665     -1.321755      4.055238
  C      -3.526588     -5.776555      7.385244
  C      -2.903576     -4.709603      6.471464
  C      -1.513537     -4.218821      6.975980
  C      -0.362415     -5.184037      6.880149
  C      -0.220669     -6.276492      7.752242
  C       0.833717     -7.179112      7.614352
  C       1.792801     -7.022078      6.603537
  C       2.958364     -7.980685      6.468875
  C       4.007892     -7.753055      7.537514
  C       4.107690     -8.598529      8.649058
  C       5.052032     -8.357255      9.650010
  C       5.914066     -7.263562      9.551054
  C       5.826420     -6.414208      8.444026
  C       4.879955     -6.657825      7.448597
  C       1.671507     -5.918080      5.752653
  C       0.618265     -5.014521      5.894169
  H      -4.031327     -1.854422     -0.029574
  H      -2.275906     -1.923816     -0.331720
  H      -3.016511     -0.419590      0.251331
  H      -3.556188     -1.379685      2.405957
  H      -1.243370     -0.451062      2.004254
  H      -1.474408     -1.509877      3.411775
  H      -0.640875     -3.815849      3.421580
  H       1.146613     -5.365521      2.684171
  H       3.036304     -4.948327     -0.515308
  H       2.568502     -6.121084      0.725542
  H       4.955920     -3.459023     -0.181833
  H       7.022643     -2.940735      1.088715
  H       7.415762     -3.990667      3.319957
  H       5.730106     -5.568198      4.255004
  H       3.658618     -6.075747      2.982127
  H       2.099672     -2.699205     -0.558164
  H       0.317155     -1.151573      0.191785
  H      -7.093500     -5.277649      5.852812
  H      -8.579252     -4.317783      5.608382
  H      -8.282425     -5.753874      4.611711
  H      -6.656530     -3.138550      4.617486
  H      -7.387797     -2.872976      2.299136
  H      -8.454039     -4.290596      2.417442
  H     -10.673436     -4.060629      3.265667
  H     -12.450947     -2.681995      4.294736
  H     -11.879038      0.844684      5.512180
  H     -13.123624     -0.154675      4.765533
  H     -14.743496     -0.380764      6.447759
  H     -15.428558     -1.187923      8.694247
  H     -13.706752     -1.999550     10.308508
  H     -11.303257     -1.998980      9.646058
  H     -10.629069     -1.201996      7.397296
  H      -9.596327      0.453375      5.018517
  H      -7.817032     -0.925789      3.982142
  H      -4.538574     -6.020871      7.030845
  H      -2.942124     -6.706294      7.416452
  H      -3.602611     -5.402043      8.417555
  H      -3.552999     -3.817156      6.556256
  H      -1.265697     -3.319515      6.390569
  H      -1.639981     -3.900195      8.025192
  H      -0.942136     -6.421635      8.559017
  H       0.918838     -8.015298      8.313104
  H       3.415209     -7.846327      5.476042
  H       2.599881     -9.019904      6.521688
  H       3.438213     -9.458849      8.727176
  H       5.116367     -9.028213     10.508784
  H       6.654506     -7.074443     10.330101
  H       6.498007     -5.558004      8.356610
  H       4.806733     -5.986187      6.589319
  H       2.408794     -5.763229      4.960504
  H       0.551817     -4.162089      5.216550
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.995713661157
  N      -3.081095     -3.359133      2.045092
  C      -2.759841     -4.301347      0.972617
  C      -2.614897     -5.696936      1.566564
  N      -3.683929     -5.951179      2.575516
  C      -4.986890     -6.307416      1.932343
  C      -6.143415     -5.975217      2.865097
  N      -5.887205     -4.671250      3.490009
  Mo     -3.986641     -4.142953      3.638678
  N      -2.952649     -5.070370      5.056181
  C      -2.358352     -6.339242      4.630440
  C      -3.265306     -6.974549      3.582846
  H      -2.248079     -7.060500      5.458755
  H      -1.340368     -6.196269      4.224175
  H      -4.180195     -7.334049      4.074179
  H      -2.782673     -7.827214      3.071219
  H      -7.069025     -5.972222      2.257194
  H      -6.276524     -6.782908      3.615001
  H      -5.060132     -5.691390      1.024610
  H      -4.989391     -7.371694      1.633801
  H      -1.807528     -4.053448      0.472076
  H      -3.534926     -4.304743      0.178056
  H      -1.653215     -5.770430      2.090697
  H      -2.643216     -6.472972      0.779378
  C      -3.050549     -1.515440      0.334330
  C      -2.829314     -1.941704      1.789849
  C      -1.422682     -1.494567      2.312632
  C      -0.292014     -2.373843      1.865348
  C      -0.027513     -3.566605      2.555673
  C       0.966851     -4.442808      2.126611
  C       1.747529     -4.151819      1.001002
  C       2.868295     -5.074341      0.564819
  C       4.161860     -4.798581      1.312240
  C       5.122709     -3.918769      0.795159
  C       6.285521     -3.625934      1.509610
  C       6.506529     -4.213968      2.758736
  C       5.560973     -5.097664      3.283540
  C       4.399421     -5.387047      2.563739
  C       1.497044     -2.953201      0.318295
  C       0.492917     -2.079696      0.741582
  C      -7.795275     -4.893362      5.095260
  C      -7.055454     -4.020853      4.079608
  C      -8.013170     -3.461261      2.991227
  C      -9.110776     -2.601898      3.555283
  C     -10.431645     -3.067612      3.651161
  C     -11.432592     -2.290851      4.230434
  C     -11.150657     -1.014063      4.738351
  C     -12.229634     -0.196277      5.406779
  C     -12.638618     -0.721020      6.771284
  C     -13.986600     -0.731709      7.154438
  C     -14.371501     -1.184860      8.418143
  C     -13.408493     -1.639468      9.321841
  C     -12.061717     -1.637385      8.949318
  C     -11.681877     -1.185047      7.684484
  C      -9.835748     -0.543267      4.637403
  C      -8.833818     -1.322074      4.054744
  C      -3.526985     -5.777373      7.385146
  C      -2.903859     -4.710281      6.471615
  C      -1.513909     -4.219484      6.976403
  C      -0.362719     -5.184608      6.880457
  C      -0.221085     -6.277317      7.752239
  C       0.833338     -7.179877      7.614241
  C       1.792593     -7.022501      6.603642
  C       2.958255     -7.980975      6.468905
  C       4.007879     -7.753143      7.537401
  C       4.107244     -8.597950      8.649491
  C       5.051645     -8.356459      9.650332
  C       5.914170     -7.263212      9.550720
  C       5.826958     -6.414524      8.443149
  C       4.880434     -6.658361      7.447828
  C       1.671401     -5.918242      5.753079
  C       0.618107     -5.014761      5.894671
  H      -4.031314     -1.854330     -0.029079
  H      -2.275868     -1.923380     -0.331130
  H      -3.016766     -0.419350      0.252065
  H      -3.556328     -1.379703      2.406560
  H      -1.243497     -0.451039      2.005087
  H      -1.474652     -1.510041      3.412456
  H      -0.640974     -3.815921      3.422096
  H       1.146583     -5.365553      2.684454
  H       3.035895     -4.948220     -0.515087
  H       2.568446     -6.120943      0.725942
  H       4.955315     -3.458695     -0.182221
  H       7.022206     -2.939864      1.087872
  H       7.415932     -3.989402      3.319180
  H       5.730786     -5.567217      4.254697
  H       3.659148     -6.075251      2.982364
  H       2.099521     -2.698853     -0.557573
  H       0.317049     -1.151331      0.192557
  H      -7.093600     -5.277809      5.852717
  H      -8.579513     -4.318243      5.608059
  H      -8.282308     -5.754397      4.611550
  H      -6.656745     -3.138862      4.617312
  H      -7.387865     -2.873466      2.298847
  H      -8.454127     -4.291064      2.417255
  H     -10.673468     -4.061106      3.265446
  H     -12.451071     -2.682381      4.294332
  H     -11.879536      0.844588      5.510763
  H     -13.124038     -0.155589      4.765052
  H     -14.743343     -0.381154      6.447840
  H     -15.427569     -1.187282      8.694936
  H     -13.705100     -1.997559     10.309177
  H     -11.301780     -1.996662      9.646074
  H     -10.628420     -1.200700      7.396729
  H      -9.596580      0.453165      5.017749
  H      -7.817186     -0.926115      3.981602
  H      -4.538891     -6.021672      7.030512
  H      -2.942476     -6.707086      7.416283
  H      -3.603192     -5.403023      8.417498
  H      -3.553306     -3.817847      6.556422
  H      -1.266088     -3.320038      6.391200
  H      -1.640471     -3.901079      8.025665
  H      -0.942658     -6.422720      8.558870
  H       0.918374     -8.016287      8.312732
  H       3.414966     -7.846630      5.476012
  H       2.599880     -9.020223      6.521851
  H       3.437389     -9.457927      8.728136
  H       5.115658     -9.026893     10.509537
  H       6.654661     -7.073935     10.329680
  H       6.498927     -5.558676      8.355210
  H       4.807550     -5.987254      6.588111
  H       2.408780     -5.763111      4.961070
  H       0.551692     -4.162127      5.217305
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.995713471528
  N      -3.081191     -3.359078      2.045271
  C      -2.759738     -4.301165      0.972724
  C      -2.614732     -5.696810      1.566513
  N      -3.683821     -5.951249      2.575356
  C      -4.986706     -6.307485      1.932027
  C      -6.143336     -5.975420      2.864709
  N      -5.887247     -4.671507      3.489756
  Mo     -3.986708     -4.143161      3.638727
  N      -2.952759     -5.070692      5.056163
  C      -2.358376     -6.339494      4.630357
  C      -3.265204     -6.974712      3.582588
  H      -2.248162     -7.060845      5.458598
  H      -1.340349     -6.196435      4.224224
  H      -4.180110     -7.334358      4.073784
  H      -2.782461     -7.827266      3.070878
  H      -7.068893     -5.972434      2.256726
  H      -6.276458     -6.783193      3.614525
  H      -5.059905     -5.691369      1.024352
  H      -4.989113     -7.371730      1.633376
  H      -1.807396     -4.053118      0.472316
  H      -3.534743     -4.304516      0.178088
  H      -1.653088     -5.770300      2.090714
  H      -2.642935     -6.472752      0.779228
  C      -3.050495     -1.515233      0.334686
  C      -2.829364     -1.941628      1.790181
  C      -1.422760     -1.494561      2.313106
  C      -0.292062     -2.373804      1.865824
  C      -0.027564     -3.566578      2.556123
  C       0.966788     -4.442788      2.127034
  C       1.747448     -4.151782      1.001427
  C       2.868158     -5.074327      0.565133
  C       4.161788     -4.798444      1.312393
  C       5.122544     -3.918632      0.795123
  C       6.285398     -3.625662      1.509452
  C       6.506587     -4.213565      2.758593
  C       5.561132     -5.097278      3.283578
  C       4.399528     -5.386780      2.563925
  C       1.496992     -2.953131      0.318760
  C       0.492891     -2.079619      0.742079
  C      -7.795379     -4.893758      5.094899
  C      -7.055568     -4.021191      4.079281
  C      -8.013259     -3.461629      2.990865
  C      -9.110880     -2.602263      3.554895
  C     -10.431739     -3.068000      3.650761
  C     -11.432715     -2.291240      4.229994
  C     -11.150811     -1.014441      4.737888
  C     -12.229796     -0.196684      5.406326
  C     -12.638078     -0.720868      6.771260
  C     -13.985904     -0.731630      7.154975
  C     -14.370197     -1.184251      8.419055
  C     -13.406731     -1.638249      9.322569
  C     -12.060111     -1.636089      8.949491
  C     -11.680874     -1.184277      7.684286
  C      -9.835905     -0.543615      4.636941
  C      -8.833955     -1.322413      4.054324
  C      -3.527592     -5.777982      7.384904
  C      -2.904308     -4.710760      6.471644
  C      -1.514482     -4.219921      6.976765
  C      -0.363194     -5.184916      6.880719
  C      -0.221662     -6.277897      7.752168
  C       0.832826     -7.180367      7.614066
  C       1.792259     -7.022605      6.603693
  C       2.958032     -7.980927      6.468875
  C       4.007720     -7.752929      7.537270
  C       4.107001     -8.597462      8.649573
  C       5.051445     -8.355826      9.650340
  C       5.914091     -7.262702      9.550440
  C       5.826959     -6.414284      8.442654
  C       4.880398     -6.658269      7.447408
  C       1.671159     -5.918064      5.753476
  C       0.617792     -5.014690      5.895155
  H      -4.031174     -1.854246     -0.028844
  H      -2.275694     -1.923000     -0.330740
  H      -3.016872     -0.419132      0.252521
  H      -3.556393     -1.379672      2.406911
  H      -1.243534     -0.451009      2.005663
  H      -1.474823     -1.510137      3.412923
  H      -0.641037     -3.815915      3.422533
  H       1.146565     -5.365553      2.684830
  H       3.035626     -4.948187     -0.514791
  H       2.568378     -6.120936      0.726306
  H       4.955024     -3.458706     -0.182302
  H       7.021999     -2.939581      1.087581
  H       7.416021     -3.988867      3.318932
  H       5.731092     -5.566791      4.254727
  H       3.659310     -6.074945      2.982723
  H       2.099448     -2.698754     -0.557113
  H       0.317047     -1.151239      0.193072
  H      -7.093687     -5.278014      5.852441
  H      -8.579773     -4.318755      5.607582
  H      -8.282181     -5.754915      4.611182
  H      -6.656949     -3.139178      4.617011
  H      -7.387958     -2.873857      2.298466
  H      -8.454247     -4.291433      2.416917
  H     -10.673525     -4.061502      3.265042
  H     -12.451194     -2.682769      4.293884
  H     -11.880029      0.844359      5.509637
  H     -13.124459     -0.156654      4.764925
  H     -14.743006     -0.381558      6.448524
  H     -15.426151     -1.186740      8.696279
  H     -13.702864     -1.995933     10.310194
  H     -11.299815     -1.994899      9.646094
  H     -10.627532     -1.199867      7.396115
  H      -9.596791      0.452847      5.017245
  H      -7.817322     -0.926464      3.981156
  H      -4.539397     -6.022286      7.029990
  H      -2.943040     -6.707667      7.416043
  H      -3.604051     -5.403769      8.417285
  H      -3.553800     -3.818348      6.556396
  H      -1.266699     -3.320325      6.391778
  H      -1.641195     -3.901749      8.026077
  H      -0.943358     -6.423592      8.558637
  H       0.917787     -8.017014      8.312280
  H       3.414626     -7.846578      5.475931
  H       2.599780     -9.020211      6.521922
  H       3.437053     -9.457345      8.728455
  H       5.115408     -9.026048     10.509713
  H       6.654618     -7.073322     10.329341
  H       6.499015     -5.558527      8.354489
  H       4.807583     -5.987375      6.587520
  H       2.408644     -5.762652      4.961617
  H       0.551413     -4.161840      5.218061
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.995713514205
  N      -3.081376     -3.359048      2.045324
  C      -2.759674     -4.301015      0.972726
  C      -2.614575     -5.696705      1.566381
  N      -3.683696     -5.951333      2.575145
  C      -4.986510     -6.307614      1.931693
  C      -6.143235     -5.975709      2.864325
  N      -5.887281     -4.671841      3.489493
  Mo     -3.986787     -4.143381      3.638704
  N      -2.952825     -5.070963      5.056070
  C      -2.358336     -6.339688      4.630197
  C      -3.265050     -6.974861      3.582297
  H      -2.248118     -7.061104      5.458380
  H      -1.340290     -6.196520      4.224154
  H      -4.179965     -7.334654      4.073370
  H      -2.782194     -7.827312      3.070518
  H      -7.068751     -5.972750      2.256276
  H      -6.276343     -6.783559      3.614062
  H      -5.059711     -5.691423      1.024073
  H      -4.988785     -7.371830      1.632946
  H      -1.807302     -4.052790      0.472472
  H      -3.534587     -4.304359      0.178002
  H      -1.652952     -5.770167      2.090625
  H      -2.642680     -6.472575      0.779021
  C      -3.050518     -1.515081      0.334871
  C      -2.829566     -1.941570      1.790361
  C      -1.423031     -1.494503      2.313503
  C      -0.292260     -2.373670      1.866268
  C      -0.027739     -3.566426      2.556570
  C       0.966642     -4.442631      2.127491
  C       1.747285     -4.151611      1.001890
  C       2.867979     -5.074160      0.565518
  C       4.161663     -4.798188      1.312626
  C       5.122378     -3.918436      0.795164
  C       6.285290     -3.625400      1.509373
  C       6.506631     -4.213185      2.758529
  C       5.561218     -5.096847      3.283700
  C       4.399540     -5.386393      2.564201
  C       1.496825     -2.952950      0.319228
  C       0.492722     -2.079454      0.742541
  C      -7.795460     -4.894183      5.094553
  C      -7.055674     -4.021592      4.078934
  C      -8.013357     -3.462104      2.990475
  C      -9.110955     -2.602679      3.554485
  C     -10.431809     -3.068409      3.650441
  C     -11.432762     -2.291601      4.229656
  C     -11.150832     -1.014771      4.737451
  C     -12.229769     -0.196999      5.405941
  C     -12.637297     -0.720652      6.771306
  C     -13.984994     -0.731958      7.155462
  C     -14.368627     -1.184136      8.419900
  C     -13.404618     -1.637137      9.323333
  C     -12.058120     -1.634426      8.949820
  C     -11.679542     -1.183059      7.684261
  C      -9.835927     -0.543947      4.636400
  C      -8.834010     -1.322783      4.053798
  C      -3.528246     -5.778563      7.384551
  C      -2.904756     -4.711204      6.471607
  C      -1.515067     -4.220352      6.977111
  C      -0.363689     -5.185226      6.880979
  C      -0.222299     -6.278502      7.752072
  C       0.832248     -7.180890      7.613873
  C       1.791889     -7.022730      6.603757
  C       2.957760     -7.980919      6.468872
  C       4.007478     -7.752766      7.537205
  C       4.106586     -8.596996      8.649752
  C       5.051032     -8.355222      9.650485
  C       5.913850     -7.262260      9.550306
  C       5.826891     -6.414147      8.442273
  C       4.880331     -6.658271      7.447061
  C       1.670922     -5.917885      5.753904
  C       0.617486     -5.014613      5.895669
  H      -4.031076     -1.854245     -0.028844
  H      -2.275540     -1.922663     -0.330463
  H      -3.017078     -0.418970      0.252782
  H      -3.556672     -1.379679      2.407054
  H      -1.243817     -0.450914      2.006170
  H      -1.475237     -1.510185      3.413310
  H      -0.641227     -3.815804      3.422961
  H       1.146458     -5.365388      2.685286
  H       3.035291     -4.948008     -0.514428
  H       2.568253     -6.120772      0.726749
  H       4.954761     -3.458647     -0.182308
  H       7.021840     -2.939333      1.087383
  H       7.416121     -3.988428      3.318750
  H       5.731297     -5.566338      4.254837
  H       3.659300     -6.074445      2.983156
  H       2.099273     -2.698563     -0.556648
  H       0.316889     -1.151075      0.193531
  H      -7.093763     -5.278192      5.852219
  H      -8.580047     -4.319299      5.607071
  H      -8.281999     -5.755493      4.610849
  H      -6.657136     -3.139532      4.616649
  H      -7.388079     -2.874393      2.298008
  H      -8.454426     -4.291918      2.416599
  H     -10.673606     -4.061931      3.264783
  H     -12.451244     -2.683112      4.293612
  H     -11.880291      0.844208      5.508581
  H     -13.124716     -0.157590      4.764904
  H     -14.742515     -0.382668      6.449074
  H     -15.424490     -1.187060      8.697469
  H     -13.700235     -1.994472     10.311240
  H     -11.297397     -1.992457      9.646358
  H     -10.626286     -1.198214      7.395753
  H      -9.596823      0.452557      5.016599
  H      -7.817374     -0.926863      3.980514
  H      -4.539949     -6.022846      7.029335
  H      -2.943682     -6.708241      7.415702
  H      -3.604976     -5.404509      8.416970
  H      -3.554295     -3.818812      6.556281
  H      -1.267302     -3.320599      6.392360
  H      -1.641950     -3.902432      8.026476
  H      -0.944154     -6.424502      8.558342
  H       0.917093     -8.017800      8.311786
  H       3.414262     -7.846584      5.475887
  H       2.599614     -9.020235      6.522019
  H       3.436507     -9.456755      8.728866
  H       5.114870     -9.025209     10.510050
  H       6.654379     -7.072782     10.329180
  H       6.499076     -5.558514      8.353890
  H       4.807670     -5.987618      6.586973
  H       2.408552     -5.762203      4.962233
  H       0.551175     -4.161533      5.218855
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.995713862377
  N      -3.081558     -3.359047      2.045321
  C      -2.759608     -4.300890      0.972674
  C      -2.614415     -5.696622      1.566203
  N      -3.683555     -5.951423      2.574908
  C      -4.986307     -6.307758      1.931356
  C      -6.143114     -5.976036      2.863960
  N      -5.887291     -4.672213      3.489255
  Mo     -3.986850     -4.143609      3.638641
  N      -2.952844     -5.071211      5.055933
  C      -2.358246     -6.339858      4.629980
  C      -3.264869     -6.975010      3.581991
  H      -2.247971     -7.061316      5.458116
  H      -1.340204     -6.196565      4.223976
  H      -4.179787     -7.334935      4.072962
  H      -2.781916     -7.827370      3.070148
  H      -7.068598     -5.973100      2.255860
  H      -6.276197     -6.783967      3.613616
  H      -5.059531     -5.691484      1.023795
  H      -4.988446     -7.371944      1.632504
  H      -1.807205     -4.052481      0.472577
  H      -3.534427     -4.304234      0.177858
  H      -1.652802     -5.770056      2.090469
  H      -2.642444     -6.472431      0.778781
  C      -3.050603     -1.514954      0.334997
  C      -2.829822     -1.941535      1.790481
  C      -1.423367     -1.494411      2.313840
  C      -0.292508     -2.373476      1.866649
  C      -0.027920     -3.566203      2.556961
  C       0.966515     -4.442374      2.127893
  C       1.747117     -4.151333      1.002283
  C       2.867832     -5.073851      0.565851
  C       4.161548     -4.797886      1.312871
  C       5.122303     -3.918246      0.795285
  C       6.285275     -3.625264      1.509417
  C       6.506672     -4.212992      2.758582
  C       5.561212     -5.096541      3.283877
  C       4.399461     -5.386017      2.564480
  C       1.496601     -2.952682      0.319611
  C       0.492474     -2.079229      0.742918
  C      -7.795512     -4.894672      5.094233
  C      -7.055755     -4.022039      4.078629
  C      -8.013430     -3.462608      2.990140
  C      -9.111010     -2.603132      3.554137
  C     -10.431872     -3.068831      3.650113
  C     -11.432809     -2.291976      4.229300
  C     -11.150847     -1.015140      4.737057
  C     -12.229749     -0.197355      5.405573
  C     -12.636612     -0.720466      6.771352
  C     -13.984141     -0.731633      7.156118
  C     -14.367198     -1.183286      8.420917
  C     -13.402775     -1.635894      9.324105
  C     -12.056447     -1.633320      8.949986
  C     -11.678441     -1.182475      7.684070
  C      -9.835930     -0.544343      4.635976
  C      -8.834037     -1.323219      4.053396
  C      -3.528806     -5.779128      7.384168
  C      -2.905129     -4.711628      6.471530
  C      -1.515571     -4.220773      6.977390
  C      -0.364113     -5.185542      6.881201
  C      -0.222824     -6.279047      7.752021
  C       0.831783     -7.181354      7.613751
  C       1.791588     -7.022866      6.603841
  C       2.957548     -7.980942      6.468926
  C       4.007294     -7.752600      7.537195
  C       4.106372     -8.596625      8.649902
  C       5.050817     -8.354688      9.650597
  C       5.913661     -7.261765      9.550222
  C       5.826734     -6.413861      8.442028
  C       4.880177     -6.658148      7.446852
  C       1.670715     -5.917793      5.754261
  C       0.617209     -5.014619      5.896091
  H      -4.031058     -1.854226     -0.028901
  H      -2.275469     -1.922377     -0.330253
  H      -3.017305     -0.418833      0.252984
  H      -3.557032     -1.379732      2.407130
  H      -1.244215     -0.450779      2.006613
  H      -1.475710     -1.510197      3.413637
  H      -0.641391     -3.815635      3.423351
  H       1.146371     -5.365103      2.685719
  H       3.035017     -4.947660     -0.514110
  H       2.568121     -6.120467      0.727091
  H       4.954659     -3.458527     -0.182213
  H       7.021841     -2.939252      1.087361
  H       7.416226     -3.988286      3.318717
  H       5.731328     -5.566034      4.255007
  H       3.659123     -6.073918      2.983515
  H       2.099033     -2.698293     -0.556276
  H       0.316612     -1.150860      0.193898
  H      -7.093821     -5.278499      5.851991
  H      -8.580268     -4.319904      5.606620
  H      -8.281840     -5.756092      4.610510
  H      -6.657288     -3.139946      4.616345
  H      -7.388174     -2.874933      2.297625
  H      -8.454564     -4.292418      2.416310
  H     -10.673695     -4.062354      3.264472
  H     -12.451305     -2.683450      4.293252
  H     -11.880559      0.844015      5.507572
  H     -13.124954     -0.158532      4.764862
  H     -14.741981     -0.382656      6.449918
  H     -15.422936     -1.186114      8.698962
  H     -13.697946     -1.992820     10.312293
  H     -11.295406     -1.991053      9.646329
  H     -10.625318     -1.197735      7.395087
  H      -9.596820      0.452179      5.016123
  H      -7.817390     -0.927335      3.980054
  H      -4.540423     -6.023380      7.028691
  H      -2.944242     -6.708809      7.415315
  H      -3.605772     -5.405240      8.416631
  H      -3.554722     -3.819264      6.556139
  H      -1.267806     -3.320882      6.392853
  H      -1.642623     -3.903083      8.026802
  H      -0.944814     -6.425292      8.558126
  H       0.916544     -8.018465      8.311430
  H       3.413963     -7.846667      5.475895
  H       2.599503     -9.020286      6.522213
  H       3.436273     -9.456353      8.729179
  H       5.114635     -9.024518     10.510287
  H       6.654189     -7.072165     10.329067
  H       6.498937     -5.558257      8.353492
  H       4.807562     -5.987655      6.586638
  H       2.408476     -5.761909      4.962751
  H       0.550938     -4.161371      5.219483
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.995714081476
  N      -3.081749     -3.359103      2.045199
  C      -2.759543     -4.300861      0.972542
  C      -2.614276     -5.696615      1.566003
  N      -3.683425     -5.951526      2.574674
  C      -4.986128     -6.307930      1.931059
  C      -6.143001     -5.976373      2.863646
  N      -5.887289     -4.672584      3.489042
  Mo     -3.986903     -4.143814      3.638514
  N      -2.952834     -5.071375      5.055760
  C      -2.358143     -6.339964      4.629753
  C      -3.264701     -6.975138      3.581730
  H      -2.247770     -7.061423      5.457873
  H      -1.340124     -6.196558      4.223738
  H      -4.179622     -7.335155      4.072629
  H      -2.781674     -7.827442      3.069858
  H      -7.068459     -5.973457      2.255505
  H      -6.276059     -6.784370      3.613236
  H      -5.059390     -5.691594      1.023542
  H      -4.988139     -7.372095      1.632126
  H      -1.807098     -4.052290      0.472614
  H      -3.534254     -4.304237      0.177620
  H      -1.652664     -5.770019      2.090277
  H      -2.642258     -6.472398      0.778553
  C      -3.050692     -1.514943      0.334929
  C      -2.830123     -1.941560      1.790432
  C      -1.423775     -1.494320      2.314038
  C      -0.292799     -2.373259      1.866927
  C      -0.028121     -3.565938      2.557275
  C       0.966405     -4.442052      2.128249
  C       1.746979     -4.150985      1.002636
  C       2.867765     -5.073438      0.566196
  C       4.161482     -4.797528      1.313191
  C       5.122340     -3.918044      0.795533
  C       6.285365     -3.625187      1.509629
  C       6.506724     -4.212882      2.758814
  C       5.561148     -5.096265      3.284187
  C       4.399336     -5.385606      2.564840
  C       1.496374     -2.952368      0.319927
  C       0.492183     -2.078983      0.743193
  C      -7.795529     -4.895118      5.093972
  C      -7.055812     -4.022462      4.078361
  C      -8.013495     -3.463102      2.989853
  C      -9.111058     -2.603579      3.553844
  C     -10.431942     -3.069220      3.649785
  C     -11.432860     -2.292314      4.228943
  C     -11.150852     -1.015496      4.736715
  C     -12.229720     -0.197702      5.405259
  C     -12.635922     -0.720292      6.771444
  C     -13.983284     -0.731340      7.156810
  C     -14.365773     -1.182499      8.421954
  C     -13.400939     -1.634725      9.324897
  C     -12.054778     -1.632268      8.950184
  C     -11.677338     -1.181917      7.683922
  C      -9.835911     -0.544754      4.635660
  C      -8.834042     -1.323674      4.053102
  C      -3.529347     -5.779588      7.383759
  C      -2.905475     -4.711956      6.471417
  C      -1.516045     -4.221121      6.977633
  C      -0.364521     -5.185801      6.881394
  C      -0.223332     -6.279526      7.751951
  C       0.831328     -7.181760      7.613601
  C       1.791288     -7.022960      6.603886
  C       2.957315     -7.980951      6.468944
  C       4.007079     -7.752451      7.537170
  C       4.106211     -8.596393      8.649937
  C       5.050645     -8.354334      9.650612
  C       5.913430     -7.261370      9.550157
  C       5.826452     -6.413552      8.441902
  C       4.879902     -6.657961      7.446745
  C       1.670509     -5.917671      5.754565
  C       0.616938     -5.014589      5.896471
  H      -4.031040     -1.854304     -0.029173
  H      -2.275389     -1.922246     -0.330199
  H      -3.017504     -0.418815      0.252958
  H      -3.557477     -1.379842      2.406984
  H      -1.244723     -0.450642      2.006909
  H      -1.476281     -1.510198      3.413824
  H      -0.641569     -3.815436      3.423667
  H       1.146287     -5.364734      2.686142
  H       3.034863     -4.947209     -0.513773
  H       2.568048     -6.120058      0.727420
  H       4.954735     -3.458354     -0.181987
  H       7.022003     -2.939266      1.087547
  H       7.416340     -3.988300      3.318898
  H       5.731224     -5.565755      4.255325
  H       3.658847     -6.073336      2.983884
  H       2.098810     -2.697984     -0.555959
  H       0.316273     -1.150638      0.194151
  H      -7.093854     -5.278788      5.851814
  H      -8.580434     -4.320445      5.606237
  H      -8.281684     -5.756633      4.610239
  H      -6.657391     -3.140334      4.616060
  H      -7.388269     -2.875455      2.297288
  H      -8.454684     -4.292914      2.416066
  H     -10.673810     -4.062725      3.264128
  H     -12.451381     -2.683738      4.292839
  H     -11.880820      0.843827      5.506632
  H     -13.125182     -0.159458      4.764878
  H     -14.741438     -0.382667      6.450798
  H     -15.421387     -1.185248      8.700468
  H     -13.695670     -1.991264     10.313356
  H     -11.293422     -1.989709      9.646335
  H     -10.624344     -1.197267      7.394467
  H      -9.596778      0.451766      5.015799
  H      -7.817379     -0.927834      3.979748
  H      -4.540889     -6.023793      7.028038
  H      -2.944805     -6.709285      7.414909
  H      -3.606537     -5.405860      8.416266
  H      -3.555122     -3.819622      6.555956
  H      -1.268253     -3.321094      6.393318
  H      -1.643272     -3.903669      8.027095
  H      -0.945459     -6.426008      8.557891
  H       0.915999     -8.019071      8.311052
  H       3.413663     -7.846741      5.475875
  H       2.599352     -9.020316      6.522359
  H       3.436162     -9.456153      8.729281
  H       5.114501     -9.024104     10.510345
  H       6.653949     -7.071675     10.328988
  H       6.498605     -5.557915      8.353305
  H       4.807266     -5.987526      6.586488
  H       2.408413     -5.761597      4.963226
  H       0.550708     -4.161186      5.220049
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.995713799788
  N      -3.081945     -3.359200      2.045073
  C      -2.759517     -4.300876      0.972406
  C      -2.614188     -5.696649      1.565812
  N      -3.683330     -5.951643      2.574472
  C      -4.986005     -6.308105      1.930827
  C      -6.142918     -5.976704      2.863423
  N      -5.887290     -4.672946      3.488916
  Mo     -3.986956     -4.144026      3.638407
  N      -2.952800     -5.071538      5.055600
  C      -2.358034     -6.340076      4.629527
  C      -3.264562     -6.975277      3.581504
  H      -2.247539     -7.061526      5.457633
  H      -1.340053     -6.196563      4.223460
  H      -4.179477     -7.335358      4.072368
  H      -2.781491     -7.827539      3.069604
  H      -7.068361     -5.973795      2.255259
  H      -6.275948     -6.784764      3.612950
  H      -5.059311     -5.691708      1.023355
  H      -4.987916     -7.372249      1.631817
  H      -1.807030     -4.052166      0.472634
  H      -3.534124     -4.304282      0.177382
  H      -1.652568     -5.770032      2.090078
  H      -2.642142     -6.472411      0.778340
  C      -3.050829     -1.514967      0.334860
  C      -2.830453     -1.941624      1.790380
  C      -1.424219     -1.494250      2.314224
  C      -0.293116     -2.373042      1.867175
  C      -0.028339     -3.565703      2.557511
  C       0.966289     -4.441720      2.128494
  C       1.746848     -4.150573      1.002897
  C       2.867720     -5.072925      0.566438
  C       4.161437     -4.797085      1.313425
  C       5.122402     -3.917749      0.795723
  C       6.285478     -3.625028      1.509789
  C       6.506769     -4.212708      2.758998
  C       5.561073     -5.095929      3.284422
  C       4.399209     -5.385134      2.565106
  C       1.496146     -2.951964      0.320203
  C       0.491869     -2.078682      0.743457
  C      -7.795545     -4.895534      5.093803
  C      -7.055864     -4.022862      4.078184
  C      -8.013569     -3.463580      2.989661
  C      -9.111098     -2.603986      3.553631
  C     -10.432011     -3.069540      3.649553
  C     -11.432893     -2.292551      4.228668
  C     -11.150812     -1.015742      4.736421
  C     -12.229633     -0.197891      5.404965
  C     -12.635333     -0.720040      6.771476
  C     -13.982576     -0.731064      7.157268
  C     -14.364637     -1.181826      8.422681
  C     -13.399483     -1.633671      9.325476
  C     -12.053440     -1.631234      8.950343
  C     -11.676428     -1.181282      7.683812
  C      -9.835839     -0.545084      4.635379
  C      -8.834009     -1.324086      4.052859
  C      -3.529727     -5.780024      7.383413
  C      -2.905715     -4.712273      6.471313
  C      -1.516382     -4.221466      6.977808
  C      -0.364818     -5.186095      6.881554
  C      -0.223690     -6.279945      7.751962
  C       0.831003     -7.182134      7.613566
  C       1.791058     -7.023144      6.603977
  C       2.957125     -7.981089      6.469044
  C       4.006924     -7.752416      7.537209
  C       4.106128     -8.596256      8.650052
  C       5.050569     -8.354057      9.650685
  C       5.913294     -7.261054      9.550115
  C       5.826245     -6.413343      8.441786
  C       4.879686     -6.657892      7.446668
  C       1.670342     -5.917735      5.754797
  C       0.616724     -5.014713      5.896742
  H      -4.031099     -1.854361     -0.029424
  H      -2.275395     -1.922187     -0.330165
  H      -3.017695     -0.418832      0.252940
  H      -3.557962     -1.380001      2.406835
  H      -1.245281     -0.450517      2.007212
  H      -1.476879     -1.510237      3.414001
  H      -0.641755     -3.815304      3.423897
  H       1.146185     -5.364381      2.686417
  H       3.034761     -4.946656     -0.513536
  H       2.568002     -6.119557      0.727625
  H       4.954851     -3.458056     -0.181803
  H       7.022204     -2.939212      1.087690
  H       7.416440     -3.988261      3.319045
  H       5.731089     -5.565396      4.255584
  H       3.658591     -6.072735      2.984123
  H       2.098599     -2.697542     -0.555661
  H       0.315889     -1.150338      0.194432
  H      -7.093894     -5.279103      5.851707
  H      -8.580555     -4.320924      5.605981
  H      -8.281589     -5.757113      4.610064
  H      -6.657482     -3.140705      4.615862
  H      -7.388365     -2.875979      2.297037
  H      -8.454802     -4.293408      2.415934
  H     -10.673950     -4.063036      3.263915
  H     -12.451441     -2.683908      4.292529
  H     -11.880927      0.843753      5.505830
  H     -13.125297     -0.160089      4.764840
  H     -14.740974     -0.382689      6.451368
  H     -15.420163     -1.184570      8.701531
  H     -13.693879     -1.989898     10.314147
  H     -11.291842     -1.988377      9.646381
  H     -10.623529     -1.196648      7.394022
  H      -9.596649      0.451433      5.015489
  H      -7.817324     -0.928303      3.979498
  H      -4.541219     -6.024182      7.027515
  H      -2.945208     -6.709736      7.414545
  H      -3.607080     -5.406439      8.415962
  H      -3.555410     -3.819970      6.555823
  H      -1.268538     -3.321338      6.393671
  H      -1.643762     -3.904198      8.027308
  H      -0.945912     -6.426566      8.557794
  H       0.915613     -8.019563      8.310880
  H       3.413411     -7.846984      5.475933
  H       2.599220     -9.020464      6.522619
  H       3.436128     -9.456047      8.729487
  H       5.114473     -9.023752     10.510474
  H       6.653816     -7.071245     10.328914
  H       6.498352     -5.557679      8.353098
  H       4.807008     -5.987530      6.586360
  H       2.408350     -5.761556      4.963576
  H       0.550509     -4.161233      5.220412
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.995970345476
  N      -3.092771     -3.318698      2.083438
  C      -2.774942     -4.237342      0.989359
  C      -2.629505     -5.645692      1.552668
  N      -3.692877     -5.921991      2.560908
  C      -4.998090     -6.270574      1.916240
  C      -6.151327     -5.958412      2.860739
  N      -5.895597     -4.662647      3.503580
  Mo     -3.995559     -4.135713      3.660913
  N      -2.952777     -5.090730      5.053780
  C      -2.349850     -6.344968      4.597157
  C      -3.261762     -6.964421      3.543195
  H      -2.226721     -7.081804      5.409790
  H      -1.336047     -6.184112      4.185220
  H      -4.171317     -7.338637      4.033004
  H      -2.778325     -7.802868      3.009529
  H      -7.080123     -5.952624      2.258935
  H      -6.275580     -6.776681      3.600325
  H      -5.077894     -5.638088      1.021001
  H      -4.998844     -7.329170      1.598053
  H      -1.822351     -3.982209      0.492390
  H      -3.551342     -4.220923      0.196495
  H      -1.667884     -5.727231      2.074620
  H      -2.658276     -6.406585      0.750912
  C      -3.016297     -1.420730      0.433902
  C      -2.808980     -1.900491      1.875156
  C      -1.394850     -1.506772      2.419592
  C      -0.281351     -2.400833      1.956478
  C      -0.061746     -3.626100      2.605457
  C       0.907931     -4.518242      2.153998
  C       1.714510     -4.208477      1.051015
  C       2.806545     -5.153706      0.591907
  C       4.077225     -4.999459      1.404931
  C       5.086312     -4.113339      1.006345
  C       6.234339     -3.938325      1.781760
  C       6.391250     -4.653731      2.971927
  C       5.396319     -5.546672      3.376461
  C       4.250082     -5.716426      2.597372
  C       1.515938     -2.974659      0.416453
  C       0.530483     -2.088224      0.857450
  C      -7.816600     -4.898624      5.092899
  C      -7.067345     -4.014500      4.091898
  C      -8.016724     -3.440005      3.002183
  C      -9.120351     -2.587681      3.563917
  C     -10.439511     -3.059247      3.652534
  C     -11.447269     -2.286212      4.225463
  C     -11.174284     -1.007252      4.731678
  C     -12.263049     -0.191074      5.386114
  C     -12.696759     -0.719111      6.741592
  C     -14.051123     -0.728579      7.100710
  C     -14.458968     -1.184123      8.356563
  C     -13.512775     -1.640872      9.276540
  C     -12.159486     -1.640517      8.927697
  C     -11.756752     -1.186297      7.670834
  C      -9.861357     -0.529778      4.637038
  C      -8.852059     -1.305449      4.063106
  C      -3.487340     -5.867998      7.370523
  C      -2.903256     -4.763834      6.476354
  C      -1.523339     -4.241567      6.977623
  C      -0.340659     -5.162234      6.834398
  C      -0.144955     -6.273329      7.671784
  C       0.946683     -7.124045      7.499457
  C       1.891095     -6.893770      6.489096
  C       3.099157     -7.792980      6.324748
  C       4.141639     -7.550537      7.396651
  C       4.292974     -8.432978      8.473181
  C       5.231186     -8.182992      9.478039
  C       6.034951     -7.043210      9.418070
  C       5.894798     -6.156210      8.346422
  C       4.955077     -6.408876      7.346972
  C       1.714549     -5.772446      5.671432
  C       0.621939     -4.922795      5.844767
  H      -4.008811     -1.713490      0.062372
  H      -2.258096     -1.834593     -0.246663
  H      -2.944068     -0.324424      0.386870
  H      -3.523868     -1.342294      2.509220
  H      -1.188032     -0.458984      2.147067
  H      -1.456368     -1.557167      3.517939
  H      -0.696512     -3.888839      3.453227
  H       1.045561     -5.469629      2.674708
  H       3.025342     -4.964277     -0.469649
  H       2.451424     -6.192578      0.671240
  H       4.969106     -3.552559      0.075674
  H       7.009993     -3.244269      1.452934
  H       7.288911     -4.521810      3.578500
  H       5.516510     -6.117766      4.299498
  H       3.478078     -6.421096      2.915901
  H       2.137805     -2.706901     -0.441678
  H       0.388960     -1.136199      0.339593
  H      -7.120414     -5.297702      5.845644
  H      -8.599045     -4.326598      5.611333
  H      -8.306662     -5.749290      4.594518
  H      -6.670685     -3.141491      4.644064
  H      -7.387236     -2.847587      2.318192
  H      -8.451399     -4.266961      2.419371
  H     -10.675053     -4.054070      3.265802
  H     -12.464413     -2.682027      4.285275
  H     -11.912771      0.848715      5.500344
  H     -13.146575     -0.146795      4.729605
  H     -14.795068     -0.375734      6.381775
  H     -15.519832     -1.186482      8.614481
  H     -13.827578     -2.000532     10.257673
  H     -11.412441     -2.001239      9.637549
  H     -10.698496     -1.202950      7.401126
  H      -9.628595      0.468517      5.016809
  H      -7.836903     -0.905065      3.996078
  H      -4.497038     -6.129263      7.021926
  H      -2.878201     -6.782290      7.368343
  H      -3.558764     -5.522815      8.413028
  H      -3.575545     -3.890768      6.588055
  H      -1.314113     -3.315795      6.419299
  H      -1.646792     -3.960335      8.037582
  H      -0.851363     -6.471839      8.480394
  H       1.074942     -7.975546      8.172746
  H       3.545466     -7.610683      5.334829
  H       2.788184     -8.848583      6.350574
  H       3.669687     -9.329419      8.520832
  H       5.336109     -8.883160     10.309080
  H       6.769963     -6.846560     10.200419
  H       6.520849     -5.263646      8.289519
  H       4.841611     -5.707884      6.516062
  H       2.445631     -5.553221      4.889353
  H       0.516568     -4.050342      5.197367
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.996149977251
  N      -3.111866     -3.295263      2.083921
  C      -2.799563     -4.196031      0.972057
  C      -2.643011     -5.613294      1.511086
  N      -3.690682     -5.909358      2.528810
  C      -5.003283     -6.255651      1.894491
  C      -6.145094     -5.963116      2.860813
  N      -5.885946     -4.672117      3.513341
  Mo     -3.986416     -4.141746      3.659938
  N      -2.916619     -5.115363      5.019767
  C      -2.309924     -6.358162      4.535303
  C      -3.236123     -6.966538      3.484987
  H      -2.166592     -7.104585      5.335505
  H      -1.303576     -6.181318      4.108679
  H      -4.135847     -7.354705      3.981315
  H      -2.756237     -7.790893      2.927031
  H      -7.082968     -5.962878      2.275465
  H      -6.249008     -6.787823      3.595852
  H      -5.100160     -5.609853      1.011523
  H      -5.001998     -7.309226      1.560080
  H      -1.851865     -3.932826      0.469251
  H      -3.583993     -4.168031      0.187921
  H      -1.678372     -5.694143      2.025095
  H      -2.675495     -6.364936      0.700906
  C      -3.063140     -1.362967      0.474113
  C      -2.831084     -1.873802      1.901395
  C      -1.411113     -1.486051      2.435912
  C      -0.292817     -2.358281      1.940720
  C      -0.048719     -3.593631      2.562307
  C       0.914925     -4.471877      2.072277
  C       1.694896     -4.134879      0.956535
  C       2.764660     -5.076427      0.440583
  C       4.028281     -5.022190      1.266863
  C       5.043939     -4.107084      0.967949
  C       6.197528     -4.035817      1.753394
  C       6.353810     -4.887040      2.848654
  C       5.350827     -5.812343      3.148706
  C       4.199028     -5.875295      2.363884
  C       1.484632     -2.884718      0.360614
  C       0.501369     -2.014816      0.838596
  C      -7.806659     -4.916235      5.103896
  C      -7.058037     -4.023118      4.105683
  C      -8.010330     -3.440797      3.019736
  C      -9.117792     -2.595476      3.582491
  C     -10.431346     -3.078827      3.684965
  C     -11.443414     -2.307668      4.254010
  C     -11.180504     -1.019194      4.738674
  C     -12.276818     -0.202563      5.379773
  C     -12.713551     -0.712110      6.741273
  C     -14.069501     -0.725165      7.092717
  C     -14.481197     -1.162909      8.354064
  C     -13.537128     -1.595634      9.287230
  C     -12.181646     -1.592279      8.945693
  C     -11.775121     -1.156693      7.683860
  C      -9.873564     -0.528632      4.628744
  C      -8.859300     -1.302952      4.062406
  C      -3.445345     -5.939749      7.322842
  C      -2.871135     -4.817140      6.447775
  C      -1.497609     -4.286533      6.959405
  C      -0.307865     -5.200610      6.824417
  C      -0.118452     -6.311750      7.663135
  C       0.993021     -7.141516      7.521807
  C       1.967725     -6.885652      6.547680
  C       3.203292     -7.754172      6.435340
  C       4.191381     -7.497094      7.554001
  C       4.328291     -8.400107      8.615511
  C       5.217005     -8.145081      9.663710
  C       5.984082     -6.979044      9.663170
  C       5.855820     -6.070372      8.608136
  C       4.966326     -6.328277      7.565129
  C       1.794960     -5.767445      5.725057
  C       0.676433     -4.944905      5.859867
  H      -4.067324     -1.637076      0.120037
  H      -2.327426     -1.773258     -0.232715
  H      -2.978216     -0.266898      0.447287
  H      -3.536321     -1.330623      2.558674
  H      -1.218703     -0.430452      2.186217
  H      -1.458746     -1.565365      3.533387
  H      -0.666943     -3.878239      3.416471
  H       1.062599     -5.434461      2.569207
  H       2.997808     -4.823850     -0.604977
  H       2.381227     -6.108590      0.452932
  H       4.928269     -3.438870      0.111586
  H       6.979455     -3.315460      1.505051
  H       7.256300     -4.836838      3.459681
  H       5.471376     -6.494421      3.992889
  H       3.431340     -6.616707      2.587660
  H       2.084400     -2.597540     -0.506889
  H       0.340668     -1.055458      0.339643
  H      -7.108180     -5.323665      5.846079
  H      -8.584152     -4.347135      5.631969
  H      -8.301545     -5.759618      4.598596
  H      -6.660118     -3.157163      4.665413
  H      -7.386268     -2.848862      2.331603
  H      -8.441611     -4.272436      2.440890
  H     -10.659979     -4.080807      3.311881
  H     -12.456465     -2.711908      4.327526
  H     -11.933821      0.841123      5.481023
  H     -13.158485     -0.174974      4.719763
  H     -14.812370     -0.390237      6.364215
  H     -15.543507     -1.169938      8.606053
  H     -13.855524     -1.940904     10.272405
  H     -11.436032     -1.933952      9.666430
  H     -10.715519     -1.170297      7.418974
  H      -9.648162      0.477478      4.992540
  H      -7.848460     -0.894312      3.985118
  H      -4.454663     -6.199946      6.972690
  H      -2.829507     -6.849190      7.295243
  H      -3.512472     -5.618104      8.372559
  H      -3.549709     -3.949412      6.574118
  H      -1.288769     -3.354732      6.411676
  H      -1.634173     -4.013523      8.019450
  H      -0.843744     -6.522133      8.451564
  H       1.117809     -7.992391      8.196669
  H       3.687948     -7.560957      5.465882
  H       2.914977     -8.816740      6.449458
  H       3.734523     -9.317478      8.617613
  H       5.311346     -8.861893     10.481778
  H       6.679395     -6.777552     10.479879
  H       6.452933     -5.156390      8.598082
  H       4.862922     -5.608467      6.749595
  H       2.557079     -5.518754      4.983648
  H       0.578141     -4.069597      5.214185
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.996788449132
  N      -3.133521     -3.334292      2.012566
  C      -2.821788     -4.268247      0.927658
  C      -2.645267     -5.665918      1.509376
  N      -3.679311     -5.938087      2.548753
  C      -4.996630     -6.312146      1.940096
  C      -6.128282     -5.999016      2.912275
  N      -5.871612     -4.686182      3.520887
  Mo     -3.974639     -4.138309      3.627978
  N      -2.878370     -5.062977      5.001966
  C      -2.272988     -6.319493      4.551830
  C      -3.207086     -6.964112      3.530130
  H      -2.117722     -7.038806      5.373888
  H      -1.271653     -6.152773      4.110010
  H      -4.098791     -7.342684      4.048043
  H      -2.728762     -7.801217      2.990101
  H      -7.074885     -6.027995      2.341683
  H      -6.211833     -6.800432      3.675164
  H      -5.109355     -5.692607      1.040217
  H      -4.990799     -7.374973      1.636875
  H      -1.882820     -4.012457      0.405418
  H      -3.615681     -4.273214      0.152544
  H      -1.673970     -5.720041      2.014804
  H      -2.679645     -6.443723      0.724462
  C      -3.143011     -1.472578      0.324172
  C      -2.890135     -1.914652      1.770410
  C      -1.481968     -1.459049      2.281822
  C      -0.334604     -2.311843      1.821781
  C      -0.052993     -3.512909      2.492097
  C       0.945083     -4.374416      2.044733
  C       1.725713     -4.051250      0.926149
  C       2.839455     -4.971487      0.470276
  C       4.055592     -4.885921      1.363787
  C       5.046735     -3.923452      1.138344
  C       6.148661     -3.817471      1.991382
  C       6.276527     -4.676811      3.083961
  C       5.296946     -5.646688      3.313012
  C       4.198206     -5.747454      2.458999
  C       1.475464     -2.835292      0.277738
  C       0.455487     -1.984165      0.711925
  C      -7.770536     -4.899679      5.139975
  C      -7.041237     -4.028537      4.108017
  C      -8.012186     -3.485208      3.019377
  C      -9.120379     -2.637011      3.574966
  C     -10.423961     -3.135304      3.721962
  C     -11.434269     -2.360925      4.289980
  C     -11.179268     -1.054832      4.729365
  C     -12.272726     -0.234719      5.371248
  C     -12.674523     -0.712037      6.754806
  C     -14.022946     -0.738811      7.132872
  C     -14.402304     -1.147171      8.414229
  C     -13.432943     -1.536830      9.340243
  C     -12.084426     -1.519340      8.972246
  C     -11.710233     -1.113032      7.690955
  C      -9.882197     -0.549836      4.575601
  C      -8.869912     -1.326894      4.009858
  C      -3.424652     -5.811055      7.326498
  C      -2.830001     -4.724228      6.421359
  C      -1.445328     -4.210177      6.920907
  C      -0.281509     -5.160378      6.811931
  C      -0.134149     -6.264470      7.668361
  C       0.941093     -7.142009      7.535433
  C       1.918808     -6.944572      6.550339
  C       3.106889     -7.876757      6.436235
  C       4.126034     -7.654038      7.534191
  C       4.241078     -8.553433      8.601374
  C       5.161353     -8.332021      9.629899
  C       5.983044     -7.204150      9.603151
  C       5.877172     -6.299743      8.541943
  C       4.955797     -6.523520      7.518914
  C       1.791711     -5.830558      5.713636
  C       0.711777     -4.957008      5.844745
  H      -4.142527     -1.787495     -0.008740
  H      -2.402811     -1.896618     -0.369785
  H      -3.085296     -0.377083      0.248019
  H      -3.608304     -1.364616      2.407669
  H      -1.325605     -0.408583      1.988534
  H      -1.525802     -1.495292      3.381880
  H      -0.665413     -3.783164      3.354414
  H       1.125544     -5.309754      2.581099
  H       3.120231     -4.720844     -0.563732
  H       2.476840     -6.011452      0.472659
  H       4.951936     -3.245417      0.287049
  H       6.912642     -3.061544      1.799114
  H       7.137605     -4.596333      3.749187
  H       5.394433     -6.332799      4.156867
  H       3.447472     -6.520553      2.631691
  H       2.076178     -2.558501     -0.592458
  H       0.267608     -1.050132      0.175866
  H      -7.057396     -5.281626      5.882923
  H      -8.545160     -4.322046      5.663210
  H      -8.265358     -5.759814      4.663542
  H      -6.643219     -3.144800      4.639597
  H      -7.404142     -2.907440      2.305497
  H      -8.442108     -4.338851      2.471809
  H     -10.645785     -4.151696      3.385991
  H     -12.439312     -2.776488      4.400257
  H     -11.940965      0.815356      5.437350
  H     -13.168014     -0.236619      4.729324
  H     -14.785840     -0.437805      6.410329
  H     -15.459231     -1.165366      8.687346
  H     -13.726255     -1.859361     10.340780
  H     -11.319074     -1.827118      9.687523
  H     -10.655973     -1.115551      7.405267
  H      -9.662978      0.469459      4.904552
  H      -7.866124     -0.908450      3.899461
  H      -4.439325     -6.060695      6.984082
  H      -2.826247     -6.732490      7.320575
  H      -3.483089     -5.461467      8.367627
  H      -3.491542     -3.839954      6.522827
  H      -1.212046     -3.299296      6.348591
  H      -1.576215     -3.906013      7.973296
  H      -0.868203     -6.435574      8.458152
  H       1.030615     -7.991031      8.218149
  H       3.584579     -7.726977      5.455734
  H       2.764214     -8.922432      6.475340
  H       3.604725     -9.441493      8.624170
  H       5.237497     -9.045352     10.452867
  H       6.703362     -7.029222     10.404145
  H       6.516997     -5.415643      8.511264
  H       4.871837     -5.806376      6.698804
  H       2.556417     -5.629325      4.959885
  H       0.645809     -4.088589      5.187016
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.996447084650
  N      -3.124057     -3.319573      2.014419
  C      -2.804306     -4.266491      0.944394
  C      -2.616802     -5.652595      1.547714
  N      -3.650940     -5.917590      2.591977
  C      -4.963943     -6.310509      1.988439
  C      -6.098149     -5.989886      2.953762
  N      -5.854801     -4.664503      3.538905
  Mo     -3.961865     -4.102983      3.641729
  N      -2.861467     -4.999066      5.032003
  C      -2.248575     -6.259044      4.603610
  C      -3.174126     -6.925928      3.589589
  H      -2.090811     -6.964459      5.436554
  H      -1.247887     -6.093600      4.163507
  H      -4.063370     -7.304073      4.112738
  H      -2.688492     -7.767182      3.062460
  H      -7.046297     -6.038913      2.384715
  H      -6.171385     -6.778198      3.731594
  H      -5.079541     -5.704942      1.078310
  H      -4.949446     -7.377798      1.702382
  H      -1.866753     -4.010693      0.420084
  H      -3.597592     -4.288831      0.168454
  H      -1.642695     -5.690365      2.052790
  H      -2.644579     -6.441738      0.774147
  C      -3.122903     -1.484925      0.297781
  C      -2.877652     -1.903782      1.751424
  C      -1.469698     -1.447861      2.258945
  C      -0.331111     -2.313322      1.805058
  C      -0.078172     -3.522453      2.472377
  C       0.919525     -4.390838      2.040947
  C       1.730064     -4.067731      0.945590
  C       2.855937     -4.992383      0.531093
  C       3.992369     -4.991829      1.536816
  C       4.987087     -4.004742      1.500460
  C       5.997787     -3.971257      2.463831
  C       6.029122     -4.925048      3.484819
  C       5.046219     -5.916876      3.529375
  C       4.040236     -5.949563      2.561324
  C       1.499735     -2.851300      0.290801
  C       0.477593     -1.992407      0.706719
  C      -7.761037     -4.871484      5.145473
  C      -7.029971     -4.008514      4.110871
  C      -7.995446     -3.485953      3.011204
  C      -9.112685     -2.643174      3.556041
  C     -10.410639     -3.154145      3.710304
  C     -11.427236     -2.386616      4.275510
  C     -11.184065     -1.075141      4.707707
  C     -12.283175     -0.262492      5.350170
  C     -12.685850     -0.750441      6.729430
  C     -14.034792     -0.789359      7.104782
  C     -14.413335     -1.208179      8.382923
  C     -13.442831     -1.598559      9.307598
  C     -12.093853     -1.568313      8.942449
  C     -11.720506     -1.150826      7.664457
  C      -9.891892     -0.559179      4.549388
  C      -8.874140     -1.328780      3.982924
  C      -3.415221     -5.718526      7.363725
  C      -2.821310     -4.639638      6.447720
  C      -1.436636     -4.118207      6.940745
  C      -0.269524     -5.061065      6.816208
  C      -0.097051     -6.166426      7.667007
  C       0.967390     -7.050517      7.492541
  C       1.903209     -6.863183      6.464286
  C       3.068618     -7.814515      6.287533
  C       4.152215     -7.606217      7.325414
  C       4.334787     -8.519756      8.370800
  C       5.317401     -8.310740      9.342492
  C       6.135397     -7.181401      9.279421
  C       5.962968     -6.263242      8.239099
  C       4.978860     -6.474186      7.273252
  C       1.754437     -5.744780      5.637131
  C       0.693057     -4.857593      5.819981
  H      -4.124770     -1.797264     -0.030893
  H      -2.384959     -1.928676     -0.386213
  H      -3.054670     -0.391727      0.201232
  H      -3.596428     -1.341461      2.377674
  H      -1.305467     -0.400213      1.957607
  H      -1.515009     -1.475621      3.359335
  H      -0.703750     -3.785800      3.325965
  H       1.087993     -5.327480      2.578145
  H       3.229047     -4.691692     -0.458681
  H       2.467708     -6.019149      0.439576
  H       4.965141     -3.249935      0.710169
  H       6.765474     -3.196582      2.416430
  H       6.817593     -4.897933      4.239071
  H       5.066305     -6.670342      4.319620
  H       3.277269     -6.733542      2.599680
  H       2.125676     -2.573389     -0.561080
  H       0.312982     -1.052297      0.174138
  H      -7.047212     -5.243626      5.897603
  H      -8.541341     -4.291869      5.659038
  H      -8.249385     -5.738533      4.674039
  H      -6.640492     -3.115016      4.635673
  H      -7.385761     -2.907048      2.298885
  H      -8.414224     -4.347175      2.465864
  H     -10.622176     -4.174889      3.382632
  H     -12.427526     -2.811636      4.390962
  H     -11.955551      0.788209      5.423430
  H     -13.176307     -0.263779      4.705379
  H     -14.798684     -0.488935      6.383067
  H     -15.470507     -1.234737      8.654201
  H     -13.735394     -1.929823     10.305444
  H     -11.327648     -1.876198      9.656713
  H     -10.665802     -1.143587      7.380604
  H      -9.681742      0.463396      4.873092
  H      -7.873964     -0.902037      3.868251
  H      -4.430253     -5.971668      7.024453
  H      -2.817502     -6.640321      7.367094
  H      -3.473273     -5.358662      8.401755
  H      -3.485608     -3.757221      6.537004
  H      -1.213309     -3.209383      6.361072
  H      -1.557306     -3.810291      7.993960
  H      -0.804502     -6.336296      8.480956
  H       1.075584     -7.903518      8.167516
  H       3.493779     -7.671826      5.281769
  H       2.712969     -8.854729      6.344530
  H       3.701190     -9.408739      8.421597
  H       5.445128     -9.034824     10.149458
  H       6.904896     -7.016652     10.035517
  H       6.598990     -5.377916      8.180321
  H       4.843092     -5.745686      6.469827
  H       2.479553     -5.558638      4.839960
  H       0.602747     -3.990564      5.164879
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.996769273127
  N      -3.099856     -3.330446      2.109116
  C      -2.759766     -4.280276      1.048300
  C      -2.577653     -5.662694      1.661231
  N      -3.629621     -5.925287      2.690600
  C      -4.931549     -6.320509      2.066630
  C      -6.081980     -5.995869      3.010291
  N      -5.850436     -4.668019      3.592899
  Mo     -3.959440     -4.106858      3.727431
  N      -2.879745     -4.994830      5.137139
  C      -2.264815     -6.259531      4.727471
  C      -3.172655     -6.930301      3.701283
  H      -2.120559     -6.959276      5.567327
  H      -1.257863     -6.098774      4.302392
  H      -4.071114     -7.306059      4.210475
  H      -2.678500     -7.774188      3.186184
  H      -7.021256     -6.048948      2.425681
  H      -6.166398     -6.780438      3.790997
  H      -5.031569     -5.717955      1.152056
  H      -4.910944     -7.388773      1.785150
  H      -1.814381     -4.021790      0.539663
  H      -3.540121     -4.308149      0.259308
  H      -1.609227     -5.696357      2.179988
  H      -2.592769     -6.454770      0.890442
  C      -3.102604     -1.500919      0.387357
  C      -2.854840     -1.915258      1.841577
  C      -1.444275     -1.455500      2.338608
  C      -0.307445     -2.308931      1.859536
  C       0.002793     -3.498519      2.540272
  C       1.009024     -4.347477      2.087317
  C       1.757316     -4.031620      0.946223
  C       2.883231     -4.938674      0.490375
  C       4.072038     -4.903918      1.437553
  C       5.011905     -3.864011      1.373996
  C       6.073750     -3.802431      2.277740
  C       6.217131     -4.782482      3.264592
  C       5.292727     -5.827158      3.335379
  C       4.230890     -5.886003      2.429023
  C       1.461864     -2.840482      0.272377
  C       0.444561     -1.993237      0.720562
  C      -7.790644     -4.866880      5.156639
  C      -7.035343     -4.009131      4.137064
  C      -7.973110     -3.488613      3.014541
  C      -9.100077     -2.642327      3.534494
  C     -10.402493     -3.150067      3.660147
  C     -11.428888     -2.380461      4.203849
  C     -11.191153     -1.070390      4.644593
  C     -12.300958     -0.256359      5.266793
  C     -12.724522     -0.742844      6.640322
  C     -14.079576     -0.788346      6.992699
  C     -14.477612     -1.207727      8.264593
  C     -13.520912     -1.593161      9.205717
  C     -12.166123     -1.555732      8.863818
  C     -11.773265     -1.137351      7.591920
  C      -9.893897     -0.558576      4.516307
  C      -8.867006     -1.329680      3.968692
  C      -3.468781     -5.662973      7.476974
  C      -2.849522     -4.610453      6.546420
  C      -1.456443     -4.103353      7.028526
  C      -0.311229     -5.071570      6.910503
  C      -0.131990     -6.143908      7.801253
  C       0.897028     -7.066998      7.618295
  C       1.782574     -6.958192      6.535467
  C       2.902808     -7.958817      6.341761
  C       4.063662     -7.720848      7.286060
  C       4.301608     -8.577019      8.368118
  C       5.356474     -8.338191      9.253156
  C       6.192639     -7.236232      9.064995
  C       5.965631     -6.375583      7.986833
  C       4.909213     -6.615690      7.107956
  C       1.627933     -5.872638      5.666010
  C       0.608750     -4.940147      5.863562
  H      -4.104872     -1.814801      0.060994
  H      -2.365177     -1.946068     -0.296193
  H      -3.035110     -0.408167      0.286494
  H      -3.572614     -1.350929      2.467504
  H      -1.292216     -0.406011      2.036241
  H      -1.473640     -1.485604      3.439423
  H      -0.573081     -3.756164      3.430182
  H       1.231026     -5.264617      2.638435
  H       3.199019     -4.635020     -0.517902
  H       2.512418     -5.973638      0.420464
  H       4.904900     -3.091041      0.608142
  H       6.795657     -2.986434      2.209545
  H       7.047891     -4.735028      3.971215
  H       5.402325     -6.601529      4.097130
  H       3.507943     -6.707443      2.492383
  H       2.040205     -2.568098     -0.614260
  H       0.235418     -1.068477      0.177111
  H      -7.092988     -5.235250      5.927617
  H      -8.583805     -4.286095      5.649004
  H      -8.266524     -5.736178      4.676268
  H      -6.655458     -3.113712      4.667559
  H      -7.345116     -2.910016      2.317607
  H      -8.382248     -4.347546      2.457925
  H     -10.609602     -4.169219      3.325571
  H     -12.432977     -2.802170      4.295211
  H     -11.976063      0.794914      5.342543
  H     -13.183397     -0.260467      4.607658
  H     -14.832526     -0.492678      6.257670
  H     -15.539082     -1.238957      8.517999
  H     -13.828632     -1.924978     10.198804
  H     -11.410636     -1.859644      9.591061
  H     -10.713988     -1.124370      7.325920
  H      -9.688619      0.462959      4.845914
  H      -7.863178     -0.906186      3.873929
  H      -4.487325     -5.901173      7.137384
  H      -2.890865     -6.597014      7.498456
  H      -3.524188     -5.285505      8.509280
  H      -3.499131     -3.715883      6.612810
  H      -1.221785     -3.214552      6.422748
  H      -1.561419     -3.767192      8.075033
  H      -0.804529     -6.255874      8.653870
  H       1.013225     -7.892719      8.325179
  H       3.258867     -7.894858      5.302045
  H       2.521392     -8.980495      6.490177
  H       3.653473     -9.444263      8.517158
  H       5.526279     -9.017515     10.090659
  H       7.018704     -7.048861      9.753058
  H       6.614621     -5.511748      7.830785
  H       4.731625     -5.930663      6.274697
  H       2.308917     -5.755076      4.818034
  H       0.504258     -4.104719      5.169386
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.996959857329
  N      -3.141394     -3.323483      2.007350
  C      -2.841268     -4.257203      0.918312
  C      -2.658015     -5.654608      1.498799
  N      -3.680498     -5.925294      2.550851
  C      -5.005152     -6.297269      1.956128
  C      -6.124190     -5.982079      2.941987
  N      -5.861433     -4.665899      3.541092
  Mo     -3.961783     -4.125150      3.632263
  N      -2.845623     -5.049975      4.989498
  C      -2.250413     -6.309957      4.535051
  C      -3.198427     -6.953336      3.525059
  H      -2.085769     -7.026639      5.357586
  H      -1.254991     -6.146868      4.079405
  H      -4.084028     -7.331429      4.053310
  H      -2.727913     -7.789579      2.977156
  H      -7.079348     -6.019784      2.386988
  H      -6.191512     -6.778229      3.711803
  H      -5.127968     -5.676483      1.058619
  H      -5.003663     -7.359943      1.652415
  H      -1.908186     -4.002288      0.385153
  H      -3.644300     -4.261473      0.152748
  H      -1.681162     -5.706906      1.993598
  H      -2.701650     -6.433931      0.716025
  C      -3.162278     -1.458257      0.323185
  C      -2.896688     -1.904568      1.766399
  C      -1.484449     -1.451074      2.267198
  C      -0.337728     -2.299377      1.796767
  C      -0.014781     -3.481878      2.485210
  C       0.992795     -4.329854      2.032434
  C       1.731700     -4.017701      0.880713
  C       2.845077     -4.928539      0.403009
  C       4.033132     -4.933736      1.334734
  C       4.960439     -3.885180      1.310489
  C       6.044725     -3.868025      2.190696
  C       6.222735     -4.906297      3.106680
  C       5.308583     -5.962064      3.131873
  C       4.221554     -5.970379      2.256381
  C       1.435218     -2.825134      0.211640
  C       0.415518     -1.981302      0.660188
  C      -7.768232     -4.870493      5.152524
  C      -7.028291     -4.000430      4.125823
  C      -7.989482     -3.446471      3.032836
  C      -9.104344     -2.604659      3.584717
  C     -10.404948     -3.111535      3.729628
  C     -11.420408     -2.344619      4.298267
  C     -11.173909     -1.037822      4.740395
  C     -12.274287     -0.226017      5.381565
  C     -12.700120     -0.729196      6.748618
  C     -14.054842     -0.766520      7.101948
  C     -14.455614     -1.200598      8.368438
  C     -13.501760     -1.605539      9.303792
  C     -12.146807     -1.577367      8.960409
  C     -11.751276     -1.145468      7.694183
  C      -9.880201     -0.523974      4.588542
  C      -8.862675     -1.293451      4.021467
  C      -3.398204     -5.793327      7.313994
  C      -2.800943     -4.708947      6.408394
  C      -1.419685     -4.187511      6.912742
  C      -0.256111     -5.139296      6.821649
  C      -0.116327     -6.228181      7.698106
  C       0.952665     -7.114495      7.581163
  C       1.930542     -6.941680      6.592311
  C       3.110156     -7.885404      6.499559
  C       4.143343     -7.633718      7.578406
  C       4.310631     -8.535261      8.636788
  C       5.246217     -8.291015      9.646441
  C       6.030947     -7.137411      9.609190
  C       5.871321     -6.229780      8.557405
  C       4.934854     -6.476096      7.553477
  C       1.813408     -5.841497      5.735551
  C       0.739910     -4.957357      5.852261
  H      -4.171560     -1.756797      0.004524
  H      -2.439865     -1.894492     -0.381586
  H      -3.087268     -0.363939      0.245771
  H      -3.608015     -1.354121      2.411113
  H      -1.335484     -0.400959      1.969604
  H      -1.517063     -1.485927      3.367599
  H      -0.595915     -3.743812      3.372555
  H       1.210487     -5.248627      2.584209
  H       3.165283     -4.607995     -0.600077
  H       2.464951     -5.958832      0.316158
  H       4.827981     -3.068589      0.597269
  H       6.758501     -3.042456      2.156358
  H       7.072735     -4.897292      3.790565
  H       5.448969     -6.787323      3.832043
  H       3.523426     -6.808069      2.268557
  H       2.003519     -2.557648     -0.682959
  H       0.195826     -1.062596      0.109739
  H      -7.058833     -5.264327      5.891099
  H      -8.536109     -4.288357      5.679821
  H      -8.271895     -5.721577      4.669517
  H      -6.626077     -3.122602      4.663337
  H      -7.375284     -2.863017      2.329290
  H      -8.412121     -4.296735      2.474404
  H     -10.620106     -4.128879      3.391645
  H     -12.423110     -2.766192      4.407583
  H     -11.939220      0.821026      5.474006
  H     -13.159185     -0.211648      4.725350
  H     -14.806089     -0.453942      6.372088
  H     -15.517163     -1.226920      8.622420
  H     -13.812054     -1.948048     10.292523
  H     -11.393503     -1.896913      9.683268
  H     -10.692325     -1.139200      7.426487
  H      -9.667542      0.496079      4.919801
  H      -7.861302     -0.869105      3.912138
  H      -4.415302     -6.036841      6.974703
  H      -2.804218     -6.717905      7.301778
  H      -3.450136     -5.446832      8.356474
  H      -3.463175     -3.824368      6.503384
  H      -1.184058     -3.281514      6.333635
  H      -1.558069     -3.873852      7.961144
  H      -0.852058     -6.379403      8.490697
  H       1.039182     -7.950572      8.280117
  H       3.577104     -7.773164      5.509335
  H       2.761181     -8.926694      6.578443
  H       3.702869     -9.442879      8.668258
  H       5.362470     -9.006460     10.462926
  H       6.762925     -6.944452     10.395367
  H       6.480513     -5.324437      8.519472
  H       4.808560     -5.754586      6.743233
  H       2.580395     -5.659289      4.979371
  H       0.682837     -4.094362      5.184611
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.997829601644
  N      -3.136464     -3.323519      2.011843
  C      -2.828137     -4.274351      0.941391
  C      -2.635413     -5.658405      1.548086
  N      -3.659243     -5.917206      2.603415
  C      -4.981365     -6.304495      2.015462
  C      -6.100980     -5.978626      2.996012
  N      -5.846369     -4.651670      3.573560
  Mo     -3.949301     -4.099807      3.653226
  N      -2.826248     -4.996307      5.024292
  C      -2.230209     -6.263183      4.593169
  C      -3.175470     -6.926945      3.595520
  H      -2.064503     -6.964747      5.428092
  H      -1.235540     -6.107155      4.135656
  H      -4.059368     -7.298751      4.131575
  H      -2.702418     -7.771504      3.062483
  H      -7.057517     -6.030211      2.442394
  H      -6.162416     -6.762855      3.778758
  H      -5.106597     -5.698250      1.107464
  H      -4.974839     -7.371863      1.729214
  H      -1.896331     -4.020985      0.405434
  H      -3.630077     -4.299170      0.174678
  H      -1.657547     -5.694638      2.044831
  H      -2.672206     -6.451351      0.778818
  C      -3.173851     -1.494539      0.288473
  C      -2.901531     -1.908167      1.739550
  C      -1.488053     -1.443466      2.221402
  C      -0.350026     -2.307154      1.761136
  C      -0.030206     -3.474169      2.476248
  C       0.984546     -4.326475      2.051108
  C       1.729191     -4.039622      0.897769
  C       2.861858     -4.949699      0.465784
  C       4.016027     -4.939663      1.446285
  C       4.901843     -3.854385      1.490888
  C       5.942092     -3.816977      2.420758
  C       6.116808     -4.869266      3.323630
  C       5.245085     -5.959506      3.283804
  C       4.203152     -5.991218      2.353772
  C       1.423803     -2.871457      0.190112
  C       0.399222     -2.019548      0.613629
  C      -7.756844     -4.841182      5.179396
  C      -7.016382     -3.984308      4.144908
  C      -7.973635     -3.452411      3.040473
  C      -9.095591     -2.611382      3.578954
  C     -10.393735     -3.124842      3.724558
  C     -11.415236     -2.359488      4.283499
  C     -11.177391     -1.047572      4.717151
  C     -12.283598     -0.237009      5.350360
  C     -12.717894     -0.743981      6.713045
  C     -14.075010     -0.790409      7.056370
  C     -14.482239     -1.229007      8.319115
  C     -13.532667     -1.630797      9.260352
  C     -12.175513     -1.592993      8.927163
  C     -11.773558     -1.156143      7.664574
  C      -9.885748     -0.528432      4.566209
  C      -8.862707     -1.296039      4.006195
  C      -3.380155     -5.693182      7.361908
  C      -2.774765     -4.629003      6.436799
  C      -1.382604     -4.120050      6.923184
  C      -0.232897     -5.086807      6.821154
  C      -0.086889     -6.171591      7.702313
  C       0.959887     -7.080795      7.557856
  C       1.907523     -6.936468      6.534523
  C       3.058997     -7.910300      6.401843
  C       4.136118     -7.684883      7.443399
  C       4.333251     -8.600906      8.483828
  C       5.310662     -8.380544      9.458511
  C       6.108206     -7.236383      9.403754
  C       5.919647     -6.314450      8.369413
  C       4.941107     -6.536793      7.400492
  C       1.786453     -5.838673      5.675429
  C       0.736899     -4.930515      5.822142
  H      -4.183374     -1.803474     -0.019457
  H      -2.451990     -1.943943     -0.408576
  H      -3.102595     -0.402082      0.185941
  H      -3.612177     -1.346260      2.375448
  H      -1.336609     -0.399991      1.900484
  H      -1.514413     -1.454657      3.322483
  H      -0.609620     -3.713189      3.369938
  H       1.213278     -5.224145      2.631415
  H       3.215899     -4.632272     -0.526473
  H       2.490190     -5.981962      0.367569
  H       4.768720     -3.024766      0.792159
  H       6.622422     -2.963308      2.438959
  H       6.931165     -4.842562      4.049641
  H       5.381762     -6.792003      3.976453
  H       3.530075     -6.851895      2.323573
  H       1.997597     -2.622350     -0.706316
  H       0.181465     -1.113535      0.042177
  H      -7.046977     -5.222110      5.928238
  H      -8.529476     -4.254180      5.695105
  H      -8.255223     -5.701419      4.706519
  H      -6.619981     -3.095303      4.670819
  H      -7.357479     -2.870958      2.336266
  H      -8.387907     -4.310192      2.486684
  H     -10.601511     -4.145836      3.394346
  H     -12.415752     -2.785964      4.392275
  H     -11.950029      0.809983      5.446764
  H     -13.163403     -0.221707      4.687402
  H     -14.822801     -0.480994      6.321633
  H     -15.545397     -1.261652      8.565339
  H     -13.847781     -1.977149     10.246169
  H     -11.425560     -1.909947      9.654590
  H     -10.712715     -1.142540      7.404864
  H      -9.680000      0.494996      4.890591
  H      -7.863157     -0.867014      3.895732
  H      -4.402692     -5.928321      7.032791
  H      -2.799138     -6.625869      7.361040
  H      -3.421337     -5.330295      8.399638
  H      -3.426868     -3.736587      6.520321
  H      -1.143797     -3.224371      6.329308
  H      -1.501984     -3.792899      7.970336
  H      -0.800683     -6.303480      8.518001
  H       1.051259     -7.914486      8.259025
  H       3.493952     -7.809338      5.395430
  H       2.686897     -8.942352      6.491956
  H       3.714656     -9.500684      8.528925
  H       5.449346     -9.106925     10.261676
  H       6.873114     -7.062246     10.162433
  H       6.538303     -5.416310      8.318129
  H       4.791960     -5.803985      6.604014
  H       2.524171     -5.685464      4.883310
  H       0.669104     -4.077113      5.144864
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.998126928597
  N      -3.147116     -3.353950      2.031596
  C      -2.831997     -4.318495      0.975975
  C      -2.627994     -5.690616      1.603736
  N      -3.647254     -5.939669      2.666695
  C      -4.968925     -6.344888      2.091396
  C      -6.086718     -6.009863      3.070433
  N      -5.840553     -4.671226      3.623467
  Mo     -3.946053     -4.108468      3.690004
  N      -2.811236     -4.976811      5.069773
  C      -2.208794     -6.245636      4.655133
  C      -3.153151     -6.930878      3.672007
  H      -2.035091     -6.933348      5.499410
  H      -1.217186     -6.090033      4.191784
  H      -4.031718     -7.301195      4.217934
  H      -2.676464     -7.780350      3.149792
  H      -7.045555     -6.077895      2.521624
  H      -6.138900     -6.780744      3.867087
  H      -5.101987     -5.754410      1.173690
  H      -4.956274     -7.416686      1.822679
  H      -1.902572     -4.064513      0.436560
  H      -3.633918     -4.361503      0.209733
  H      -1.647717     -5.712279      2.097392
  H      -2.661718     -6.495476      0.846656
  C      -3.192145     -1.556958      0.272748
  C      -2.923467     -1.941289      1.732126
  C      -1.515733     -1.456425      2.212800
  C      -0.368946     -2.318203      1.771788
  C      -0.041720     -3.466663      2.512587
  C       0.989544     -4.312021      2.115715
  C       1.744556     -4.036745      0.967374
  C       2.900570     -4.936580      0.577596
  C       3.997431     -4.944402      1.625057
  C       4.809931     -3.815783      1.809245
  C       5.788345     -3.792344      2.803130
  C       5.973422     -4.901452      3.635118
  C       5.175682     -6.033203      3.458450
  C       4.195488     -6.052166      2.461579
  C       1.428513     -2.889606      0.230025
  C       0.386211     -2.044374      0.624522
  C      -7.761260     -4.833517      5.218717
  C      -7.014996     -3.996503      4.174056
  C      -7.963540     -3.487697      3.052691
  C      -9.088649     -2.635877      3.567905
  C     -10.388046     -3.146089      3.715501
  C     -11.412362     -2.370148      4.253765
  C     -11.176419     -1.050046      4.664426
  C     -12.285477     -0.226836      5.276351
  C     -12.726607     -0.710631      6.645122
  C     -14.085834     -0.761304      6.979709
  C     -14.498716     -1.179462      8.247423
  C     -13.552787     -1.556681      9.202519
  C     -12.193654     -1.514012      8.878456
  C     -11.786067     -1.097476      7.610747
  C      -9.883538     -0.534778      4.511544
  C      -8.857766     -1.313203      3.971642
  C      -3.370358     -5.659874      7.409609
  C      -2.767320     -4.597452      6.480008
  C      -1.375873     -4.084310      6.962600
  C      -0.221535     -5.039563      6.822237
  C      -0.050149     -6.145626      7.672097
  C       0.990572     -7.051854      7.471766
  C       1.903962     -6.884113      6.420374
  C       3.039807     -7.863825      6.214846
  C       4.164563     -7.673290      7.212300
  C       4.415473     -8.629797      8.203307
  C       5.439172     -8.444882      9.136763
  C       6.230596     -7.296167      9.088964
  C       5.989669     -6.334417      8.102838
  C       4.964508     -6.521149      7.175267
  C       1.760636     -5.762506      5.596394
  C       0.719405     -4.856493      5.801401
  H      -4.197567     -1.879798     -0.034399
  H      -2.462621     -2.012680     -0.412133
  H      -3.129348     -0.466091      0.150121
  H      -3.642707     -1.373962      2.353332
  H      -1.369103     -0.416152      1.878521
  H      -1.548313     -1.451742      3.313691
  H      -0.625981     -3.695775      3.405143
  H       1.229660     -5.191244      2.718621
  H       3.306865     -4.594154     -0.386102
  H       2.539186     -5.966837      0.431239
  H       4.664172     -2.941183      1.170068
  H       6.410487     -2.904368      2.930379
  H       6.737704     -4.884845      4.414186
  H       5.318945     -6.906258      4.097929
  H       3.572510     -6.941833      2.329455
  H       2.010610     -2.649592     -0.663553
  H       0.163862     -1.151882      0.034169
  H      -7.055563     -5.197822      5.981553
  H      -8.539722     -4.238369      5.716421
  H      -8.253633     -5.704504      4.759068
  H      -6.623604     -3.095742      4.684762
  H      -7.340800     -2.917538      2.344598
  H      -8.374244     -4.353693      2.508997
  H     -10.594189     -4.172846      3.403287
  H     -12.413674     -2.794279      4.363816
  H     -11.951602      0.821383      5.355773
  H     -13.161479     -0.222191      4.608290
  H     -14.830505     -0.471065      6.234112
  H     -15.563299     -1.215316      8.486810
  H     -13.872125     -1.887028     10.192445
  H     -11.446565     -1.811654      9.616902
  H     -10.723472     -1.079870      7.358486
  H      -9.679630      0.494557      4.817515
  H      -7.857361     -0.886732      3.857876
  H      -4.393102     -5.897523      7.082706
  H      -2.788931     -6.592163      7.412954
  H      -3.411387     -5.293220      8.446283
  H      -3.423250     -3.707819      6.557488
  H      -1.152181     -3.178635      6.377996
  H      -1.483484     -3.774077      8.016326
  H      -0.741149     -6.299826      8.503317
  H       1.100307     -7.905779      8.145473
  H       3.431108     -7.743251      5.192674
  H       2.662061     -8.894401      6.296609
  H       3.800746     -9.532516      8.242845
  H       5.618608     -9.202139      9.902414
  H       7.031824     -7.149579      9.815277
  H       6.603285     -5.432571      8.057219
  H       4.775248     -5.757923      6.416305
  H       2.469148     -5.594536      4.780557
  H       0.626063     -3.989959      5.144961
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.998520050477
  N      -3.152983     -3.320840      2.005781
  C      -2.830515     -4.294710      0.960795
  C      -2.601271     -5.655178      1.605165
  N      -3.608262     -5.904070      2.680030
  C      -4.931201     -6.330638      2.123105
  C      -6.041148     -5.998623      3.112371
  N      -5.805698     -4.650388      3.647246
  Mo     -3.917356     -4.064399      3.684540
  N      -2.750331     -4.901817      5.057540
  C      -2.144276     -6.172831      4.654660
  C      -3.094074     -6.878613      3.691286
  H      -1.955330     -6.846512      5.506770
  H      -1.159265     -6.016592      4.177086
  H      -3.962855     -7.249849      4.251880
  H      -2.615811     -7.730005      3.173644
  H      -7.005904     -6.086964      2.577422
  H      -6.072069     -6.760003      3.919055
  H      -5.082328     -5.751527      1.201112
  H      -4.908826     -7.404988      1.865511
  H      -1.908679     -4.034630      0.410913
  H      -3.637205     -4.359615      0.201164
  H      -1.617223     -5.654561      2.092240
  H      -2.628527     -6.470993      0.859616
  C      -3.233405     -1.542371      0.226644
  C      -2.948981     -1.909395      1.687621
  C      -1.543169     -1.410861      2.155084
  C      -0.395158     -2.267765      1.708584
  C      -0.073546     -3.425097      2.438155
  C       0.960995     -4.265017      2.040086
  C       1.726688     -3.973965      0.902309
  C       2.889873     -4.865350      0.516515
  C       3.930902     -4.953540      1.614547
  C       4.681112     -3.822587      1.970101
  C       5.609593     -3.877370      3.009401
  C       5.806301     -5.068606      3.715819
  C       5.069999     -6.202119      3.368405
  C       4.138814     -6.142350      2.326887
  C       1.413916     -2.820324      0.174215
  C       0.365354     -1.982289      0.568196
  C      -7.718887     -4.813950      5.251792
  C      -6.984859     -3.980710      4.194813
  C      -7.942373     -3.494624      3.070273
  C      -9.079183     -2.654272      3.578074
  C     -10.369121     -3.184111      3.739277
  C     -11.403946     -2.417723      4.271051
  C     -11.188620     -1.087844      4.660668
  C     -12.309551     -0.274002      5.263779
  C     -12.753223     -0.757649      6.631531
  C     -14.113764     -0.834001      6.955056
  C     -14.528673     -1.253020      8.221959
  C     -13.583401     -1.604991      9.187142
  C     -12.222628     -1.536538      8.874150
  C     -11.813054     -1.119361      7.607383
  C      -9.905485     -0.553005      4.494111
  C      -8.868936     -1.321978      3.961281
  C      -3.301544     -5.528519      7.416396
  C      -2.688415     -4.496490      6.459587
  C      -1.283284     -3.999172      6.919890
  C      -0.155210     -4.989688      6.809515
  C      -0.009694     -6.064685      7.702903
  C       1.001182     -7.009640      7.532548
  C       1.908504     -6.914536      6.467194
  C       3.007849     -7.940185      6.291849
  C       4.153431     -7.746724      7.264447
  C       4.403175     -8.682987      8.274838
  C       5.448749     -8.496951      9.183696
  C       6.263758     -7.367755      9.090753
  C       6.024165     -6.426477      8.084614
  C       4.977116     -6.613800      7.182046
  C       1.792893     -5.823552      5.598967
  C       0.782390     -4.877132      5.775052
  H      -4.239805     -1.874214     -0.067423
  H      -2.508091     -2.001046     -0.460727
  H      -3.178105     -0.452513      0.092320
  H      -3.668669     -1.342822      2.309016
  H      -1.405569     -0.370216      1.818396
  H      -1.568181     -1.405438      3.256147
  H      -0.666051     -3.665044      3.322747
  H       1.199016     -5.149589      2.636130
  H       3.348861     -4.470772     -0.402929
  H       2.526082     -5.879967      0.288665
  H       4.524334     -2.885145      1.430521
  H       6.183597     -2.986374      3.271086
  H       6.530628     -5.113182      4.531073
  H       5.221502     -7.137432      3.910739
  H       3.563494     -7.033965      2.061627
  H       2.003079     -2.569337     -0.711681
  H       0.145973     -1.084014     -0.014488
  H      -7.006244     -5.163806      6.014315
  H      -8.500027     -4.220658      5.747248
  H      -8.205361     -5.693983      4.803422
  H      -6.601243     -3.070618      4.694232
  H      -7.328735     -2.923373      2.355366
  H      -8.340861     -4.372292      2.536215
  H     -10.559157     -4.218765      3.443151
  H     -12.397381     -2.856942      4.392922
  H     -11.986332      0.777657      5.341444
  H     -13.181771     -0.280448      4.590743
  H     -14.858009     -0.563469      6.201724
  H     -15.594281     -1.309238      8.452717
  H     -13.904323     -1.935899     10.176376
  H     -11.475885     -1.814194      9.620704
  H     -10.748928     -1.081409      7.363677
  H      -9.717561      0.483976      4.784194
  H      -7.876349     -0.880617      3.836980
  H      -4.332420     -5.751858      7.105435
  H      -2.738289     -6.471749      7.430203
  H      -3.323070     -5.142030      8.446329
  H      -3.328209     -3.593912      6.523894
  H      -1.039698     -3.118799      6.305490
  H      -1.379836     -3.652381      7.963087
  H      -0.697643     -6.163195      8.544973
  H       1.091079     -7.838530      8.239708
  H       3.387906     -7.878352      5.260436
  H       2.596388     -8.952482      6.424579
  H       3.769589     -9.570261      8.349948
  H       5.626532     -9.237930      9.965473
  H       7.082041     -7.220250      9.797644
  H       6.656236     -5.539941      8.003639
  H       4.790479     -5.866948      6.406436
  H       2.499766     -5.710984      4.772369
  H       0.709992     -4.035573      5.084110
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.998856573913
  N      -3.181737     -3.340087      1.990043
  C      -2.869377     -4.312070      0.939854
  C      -2.636778     -5.675019      1.579007
  N      -3.630803     -5.922350      2.666048
  C      -4.961973     -6.344766      2.125444
  C      -6.058083     -6.012672      3.130178
  N      -5.812321     -4.665904      3.664497
  Mo     -3.922338     -4.084616      3.678025
  N      -2.733858     -4.923766      5.031447
  C      -2.142131     -6.199765      4.621428
  C      -3.108497     -6.899976      3.670163
  H      -1.946046     -6.873012      5.472398
  H      -1.162966     -6.050697      4.130316
  H      -3.972374     -7.266649      4.241154
  H      -2.641435     -7.753693      3.146202
  H      -7.029633     -6.097975      2.607500
  H      -6.080672     -6.775017      3.936088
  H      -5.125040     -5.763911      1.206666
  H      -4.945221     -7.418714      1.865526
  H      -1.952118     -4.051801      0.382226
  H      -3.682787     -4.374165      0.187131
  H      -1.647427     -5.678780      2.054290
  H      -2.675945     -6.489701      0.832806
  C      -3.274369     -1.563146      0.210319
  C      -2.990600     -1.926841      1.672201
  C      -1.592857     -1.409894      2.145119
  C      -0.427918     -2.248085      1.706045
  C      -0.072251     -3.387283      2.449672
  C       0.981852     -4.205902      2.055912
  C       1.730575     -3.912045      0.906279
  C       2.903335     -4.786086      0.508354
  C       3.938877     -4.911275      1.606162
  C       4.642853     -3.780814      2.047506
  C       5.584221     -3.879269      3.071747
  C       5.840005     -5.114454      3.676211
  C       5.147045     -6.246323      3.244971
  C       4.202095     -6.142478      2.219502
  C       1.385073     -2.775162      0.167714
  C       0.320643     -1.957175      0.559594
  C      -7.721153     -4.814510      5.276088
  C      -6.986648     -3.988072      4.213585
  C      -7.945061     -3.503426      3.088596
  C      -9.079760     -2.657605      3.592106
  C     -10.369889     -3.184682      3.760462
  C     -11.403608     -2.411701      4.284954
  C     -11.186995     -1.077813      4.659388
  C     -12.307666     -0.256285      5.252563
  C     -12.757206     -0.727811      6.622615
  C     -14.119157     -0.803944      6.939975
  C     -14.539628     -1.212603      8.208487
  C     -13.598539     -1.554118      9.181414
  C     -12.236256     -1.485809      8.874631
  C     -11.821149     -1.079061      7.606382
  C      -9.903536     -0.545902      4.486568
  C      -8.867941     -1.321526      3.961324
  C      -3.272419     -5.549714      7.392231
  C      -2.659451     -4.520161      6.432985
  C      -1.251309     -4.024062      6.888553
  C      -0.123295     -5.015963      6.784809
  C       0.017080     -6.084064      7.687026
  C       1.029596     -7.029261      7.530944
  C       1.947913     -6.937826      6.475470
  C       3.054158     -7.959428      6.324139
  C       4.181290     -7.758056      7.316693
  C       4.436845     -8.706102      8.314780
  C       5.465513     -8.513751      9.241647
  C       6.256579     -7.365535      9.180260
  C       6.009426     -6.411577      8.187951
  C       4.979767     -6.605707      7.267146
  C       1.838511     -5.852918      5.598340
  C       0.822758     -4.908661      5.756686
  H      -4.277265     -1.902840     -0.086596
  H      -2.543775     -2.015570     -0.475667
  H      -3.227718     -0.472781      0.076603
  H      -3.718733     -1.367682      2.290662
  H      -1.470426     -0.368152      1.806151
  H      -1.622614     -1.401928      3.246148
  H      -0.650999     -3.628747      3.343678
  H       1.244825     -5.075976      2.663085
  H       3.367675     -4.362809     -0.395869
  H       2.545945     -5.794589      0.244818
  H       4.441487     -2.810802      1.586286
  H       6.123184     -2.988685      3.400721
  H       6.576313     -5.193714      4.477914
  H       5.342548     -7.214650      3.710216
  H       3.662314     -7.032527      1.885429
  H       1.961381     -2.522438     -0.726147
  H       0.076027     -1.071494     -0.032438
  H      -7.008857     -5.163871      6.038148
  H      -8.499119     -4.216387      5.770599
  H      -8.211913     -5.694332      4.832011
  H      -6.597614     -3.077896      4.708088
  H      -7.331150     -2.937765      2.369670
  H      -8.346121     -4.382928      2.559474
  H     -10.561573     -4.222169      3.475178
  H     -12.397303     -2.848830      4.412289
  H     -11.981980      0.795169      5.322827
  H     -13.177839     -0.266129      4.576872
  H     -14.860097     -0.541706      6.180427
  H     -15.606245     -1.269098      8.434551
  H     -13.923863     -1.876915     10.171898
  H     -11.492868     -1.755267      9.627502
  H     -10.755969     -1.041278      7.367240
  H      -9.714306      0.494047      4.765137
  H      -7.875477     -0.881712      3.830949
  H      -4.306999     -5.765455      7.088351
  H      -2.715273     -6.496837      7.399074
  H      -3.283845     -5.165824      8.423327
  H      -3.295931     -3.615249      6.499777
  H      -1.006658     -3.144679      6.273332
  H      -1.348195     -3.675162      7.930889
  H      -0.676228     -6.176039      8.525486
  H       1.116205     -7.851726      8.245988
  H       3.452028     -7.900588      5.299146
  H       2.644585     -8.972711      6.455044
  H       3.821719     -9.608005      8.365389
  H       5.648288     -9.264508     10.012924
  H       7.061106     -7.212374      9.901626
  H       6.622018     -5.509404      8.132336
  H       4.786584     -5.849319      6.503319
  H       2.555635     -5.743996      4.780278
  H       0.757295     -4.070428      5.059858
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.999129034434
  N      -3.195050     -3.338271      2.007939
  C      -2.877866     -4.312275      0.961289
  C      -2.630101     -5.669684      1.606181
  N      -3.613766     -5.918249      2.702248
  C      -4.945663     -6.355052      2.175717
  C      -6.036591     -6.025538      3.186864
  N      -5.798331     -4.673479      3.711183
  Mo     -3.912450     -4.078203      3.707501
  N      -2.702055     -4.897467      5.054101
  C      -2.107494     -6.173393      4.648219
  C      -3.077088     -6.885185      3.708770
  H      -1.902682     -6.839379      5.502851
  H      -1.132498     -6.023726      4.149137
  H      -3.934274     -7.253550      4.288696
  H      -2.608670     -7.739774      3.187305
  H      -7.010978     -6.121106      2.671285
  H      -6.048205     -6.783126      3.997389
  H      -5.122223     -5.782517      1.254073
  H      -4.921969     -7.430612      1.922906
  H      -1.964824     -4.045432      0.399859
  H      -3.692774     -4.385531      0.210998
  H      -1.637227     -5.663917      2.073967
  H      -2.668515     -6.488567      0.864433
  C      -3.294702     -1.570294      0.217683
  C      -3.016213     -1.924479      1.682617
  C      -1.625315     -1.394456      2.161518
  C      -0.451182     -2.221791      1.725612
  C      -0.089567     -3.360822      2.466669
  C       0.973007     -4.169240      2.073915
  C       1.725096     -3.864473      0.929439
  C       2.898517     -4.734772      0.525922
  C       3.891905     -4.952130      1.648509
  C       4.525864     -3.856227      2.254471
  C       5.435357     -4.041616      3.294786
  C       5.728369     -5.331119      3.751716
  C       5.103327     -6.428350      3.158764
  C       4.189342     -6.237399      2.117174
  C       1.375228     -2.726037      0.195247
  C       0.301655     -1.918949      0.584909
  C      -7.714382     -4.811257      5.315208
  C      -6.978088     -3.994662      4.246971
  C      -7.931759     -3.527986      3.110372
  C      -9.073209     -2.679584      3.594589
  C     -10.361545     -3.210600      3.765087
  C     -11.402460     -2.434084      4.269549
  C     -11.195398     -1.092269      4.620695
  C     -12.324233     -0.265819      5.191352
  C     -12.784404     -0.720165      6.563551
  C     -14.148920     -0.809684      6.866115
  C     -14.579006     -1.203954      8.135936
  C     -13.645066     -1.517394      9.125072
  C     -12.280242     -1.435385      8.833288
  C     -11.855531     -1.043074      7.563685
  C      -9.913731     -0.556784      4.446162
  C      -8.870760     -1.336182      3.941274
  C      -3.234677     -5.520958      7.415207
  C      -2.626330     -4.489870      6.454375
  C      -1.218760     -3.990360      6.907317
  C      -0.087432     -4.976248      6.787405
  C       0.061747     -6.053146      7.677545
  C       1.072513     -6.996794      7.501631
  C       1.979730     -6.894887      6.437614
  C       3.080775     -7.917983      6.262360
  C       4.220855     -7.732402      7.243315
  C       4.505567     -8.707987      8.206342
  C       5.548045     -8.531861      9.120949
  C       6.323958     -7.372378      9.082149
  C       6.047929     -6.391142      8.124604
  C       5.004531     -6.569183      7.216156
  C       1.862483     -5.800277      5.573339
  C       0.848917     -4.857376      5.751793
  H      -4.292476     -1.920369     -0.084156
  H      -2.555474     -2.017825     -0.462279
  H      -3.257925     -0.480002      0.080246
  H      -3.753189     -1.368732      2.293698
  H      -1.509813     -0.350869      1.825442
  H      -1.660228     -1.388714      3.262474
  H      -0.670615     -3.611221      3.356845
  H       1.240208     -5.040002      2.678193
  H       3.403784     -4.265939     -0.333357
  H       2.535753     -5.717277      0.182154
  H       4.292885     -2.845819      1.909771
  H       5.919437     -3.177077      3.753039
  H       6.439390     -5.478838      4.566475
  H       5.324987     -7.437415      3.511961
  H       3.698113     -7.099610      1.658552
  H       1.955261     -2.464096     -0.693569
  H       0.053693     -1.031745     -0.003443
  H      -7.005644     -5.145698      6.087333
  H      -8.499879     -4.211670      5.795948
  H      -8.196117     -5.700263      4.879625
  H      -6.595677     -3.076368      4.731520
  H      -7.314892     -2.968377      2.389138
  H      -8.326527     -4.414393      2.588213
  H     -10.546028     -4.254044      3.497340
  H     -12.394363     -2.874664      4.398890
  H     -12.002566      0.787596      5.249349
  H     -13.188022     -0.288095      4.507800
  H     -14.883990     -0.569428      6.093695
  H     -15.647387     -1.271169      8.350428
  H     -13.977744     -1.828864     10.116737
  H     -11.542417     -1.682866      9.599047
  H     -10.788154     -0.994670      7.336507
  H      -9.731921      0.489092      4.706915
  H      -7.880141     -0.892953      3.808317
  H      -4.270192     -5.737297      7.114938
  H      -2.676736     -6.467783      7.419413
  H      -3.242989     -5.138157      8.446855
  H      -3.265443     -3.586794      6.520697
  H      -0.981854     -3.104494      6.298463
  H      -1.312050     -3.651468      7.953227
  H      -0.624725     -6.154840      8.520612
  H       1.165289     -7.827380      8.206422
  H       3.466723     -7.849287      5.233442
  H       2.669019     -8.931172      6.386885
  H       3.901764     -9.618352      8.239247
  H       5.753221     -9.303849      9.865169
  H       7.139036     -7.231479      9.794114
  H       6.648516     -5.479967      8.086851
  H       4.789056     -5.793064      6.478736
  H       2.570616     -5.685403      4.748116
  H       0.775919     -4.012658      5.063637
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.999443909429
  N      -3.208440     -3.314943      2.011217
  C      -2.887698     -4.290406      0.967892
  C      -2.619397     -5.640654      1.618800
  N      -3.589071     -5.892117      2.725128
  C      -4.921430     -6.347165      2.216507
  C      -6.006115     -6.022887      3.235957
  N      -5.776844     -4.666312      3.753263
  Mo     -3.897208     -4.050625      3.724481
  N      -2.658932     -4.844608      5.061609
  C      -2.058890     -6.118279      4.657559
  C      -3.032676     -6.844639      3.733809
  H      -1.843019     -6.777128      5.515179
  H      -1.089102     -5.966124      4.148163
  H      -3.880716     -7.215387      4.325472
  H      -2.562070     -7.700269      3.215850
  H      -6.982974     -6.126771      2.727181
  H      -6.007500     -6.778104      4.048596
  H      -5.115037     -5.785107      1.291837
  H      -4.888842     -7.424470      1.971544
  H      -1.980916     -4.014775      0.400386
  H      -3.705004     -4.378157      0.221636
  H      -1.622619     -5.623670      2.077021
  H      -2.656498     -6.463855      0.881540
  C      -3.317639     -1.554246      0.212309
  C      -3.040973     -1.900464      1.679358
  C      -1.651547     -1.365545      2.156026
  C      -0.478409     -2.200041      1.729288
  C      -0.122293     -3.335984      2.477277
  C       0.936391     -4.152042      2.087933
  C       1.688026     -3.860065      0.939866
  C       2.845902     -4.746456      0.528596
  C       3.824295     -5.033245      1.648258
  C       4.421284     -3.977094      2.354518
  C       5.337040     -4.226504      3.375411
  C       5.670647     -5.542515      3.713675
  C       5.073599     -6.600915      3.029049
  C       4.155323     -6.345220      2.004863
  C       1.343867     -2.723289      0.199737
  C       0.275788     -1.907733      0.586157
  C      -7.694053     -4.803825      5.356851
  C      -6.962256     -3.991991      4.282829
  C      -7.916544     -3.540935      3.139762
  C      -9.065450     -2.694358      3.610667
  C     -10.351157     -3.232261      3.780897
  C     -11.400270     -2.457319      4.270241
  C     -11.204768     -1.109735      4.605923
  C     -12.342512     -0.284124      5.159945
  C     -12.818197     -0.737348      6.527111
  C     -14.185927     -0.841893      6.810096
  C     -14.629977     -1.236936      8.074790
  C     -13.706970     -1.535771      9.078654
  C     -12.339098     -1.438699      8.806569
  C     -11.900408     -1.045769      7.541875
  C      -9.926000     -0.567574      4.431713
  C      -8.874541     -1.345685      3.942146
  C      -3.178698     -5.468532      7.423271
  C      -2.575686     -4.435229      6.460534
  C      -1.167469     -3.937047      6.910023
  C      -0.033496     -4.917267      6.771040
  C       0.111983     -6.015059      7.635621
  C       1.125744     -6.952395      7.443983
  C       2.043145     -6.820553      6.392239
  C       3.150312     -7.834374      6.203279
  C       4.257147     -7.698339      7.229474
  C       4.540073     -8.737121      8.124513
  C       5.553557     -8.607263      9.078607
  C       6.301279     -7.430896      9.148872
  C       6.026589     -6.386505      8.260193
  C       5.012252     -6.519088      7.312115
  C       1.928979     -5.705193      5.554079
  C       0.908528     -4.771888      5.743789
  H      -4.310268     -1.914770     -0.093778
  H      -2.570178     -1.994185     -0.463530
  H      -3.292473     -0.463763      0.073270
  H      -3.782237     -1.345605      2.285975
  H      -1.532273     -0.325175      1.811307
  H      -1.688873     -1.350146      3.256856
  H      -0.705389     -3.579882      3.368129
  H       1.198552     -5.021549      2.696297
  H       3.375691     -4.264049     -0.309310
  H       2.464717     -5.705274      0.139617
  H       4.156399     -2.948072      2.100637
  H       5.794285     -3.392241      3.910772
  H       6.387581     -5.741321      4.511666
  H       5.320380     -7.630365      3.296283
  H       3.685321     -7.176235      1.473816
  H       1.925922     -2.468586     -0.689918
  H       0.032409     -1.021898     -0.006238
  H      -6.987169     -5.122001      6.136907
  H      -8.488268     -4.207058      5.826648
  H      -8.164320     -5.703072      4.930034
  H      -6.587394     -3.066058      4.758031
  H      -7.299924     -2.982393      2.417372
  H      -8.305037     -4.431773      2.621098
  H     -10.526803     -4.280350      3.525229
  H     -12.389333     -2.904269      4.399648
  H     -12.023749      0.770119      5.218965
  H     -13.197681     -0.309366      4.465625
  H     -14.911966     -0.612962      6.025735
  H     -15.700544     -1.315937      8.273833
  H     -14.050267     -1.847691     10.066552
  H     -11.609779     -1.675023      9.583893
  H     -10.830350     -0.986154      7.330542
  H      -9.753067      0.482655      4.680994
  H      -7.886896     -0.895972      3.808986
  H      -4.215353     -5.685251      7.127258
  H      -2.620045     -6.414991      7.425137
  H      -3.183621     -5.086606      8.455380
  H      -3.215873     -3.533216      6.530289
  H      -0.937029     -3.041033      6.313598
  H      -1.257441     -3.614802      7.961356
  H      -0.580949     -6.139774      8.470404
  H       1.214962     -7.798996      8.129864
  H       3.570402     -7.715245      5.192206
  H       2.735754     -8.852353      6.264082
  H       3.957774     -9.660510      8.071715
  H       5.757959     -9.428393      9.768511
  H       7.093260     -7.325511      9.892338
  H       6.605065     -5.461587      8.308223
  H       4.795805     -5.696255      6.627874
  H       2.644847     -5.568547      4.738901
  H       0.839051     -3.911476      5.074813
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.999564567198
  N      -3.216523     -3.281028      1.993445
  C      -2.900966     -4.255450      0.948241
  C      -2.625295     -5.604914      1.597194
  N      -3.583764     -5.857067      2.711767
  C      -4.918916     -6.316817      2.216070
  C      -5.996320     -5.993554      3.243323
  N      -5.765760     -4.637066      3.760962
  Mo     -3.887447     -4.016330      3.713974
  N      -2.630154     -4.800921      5.039923
  C      -2.033777     -6.075100      4.632232
  C      -3.015955     -6.804118      3.718765
  H      -1.812965     -6.733342      5.488884
  H      -1.067361     -5.924877      4.115240
  H      -3.858283     -7.173628      4.319370
  H      -2.548781     -7.661661      3.200542
  H      -6.975941     -6.095946      2.739732
  H      -5.994043     -6.750369      4.054326
  H      -5.122676     -5.759056      1.290986
  H      -4.885601     -7.394788      1.973808
  H      -1.997690     -3.977328      0.376281
  H      -3.721305     -4.345207      0.205480
  H      -1.625238     -5.588364      2.046998
  H      -2.667673     -6.427740      0.859576
  C      -3.310677     -1.516369      0.196189
  C      -3.043390     -1.865590      1.664218
  C      -1.652756     -1.338851      2.147042
  C      -0.483684     -2.183416      1.727439
  C      -0.145158     -3.324952      2.473931
  C       0.903961     -4.154044      2.085478
  C       1.666446     -3.867809      0.943663
  C       2.805214     -4.773896      0.525518
  C       3.746364     -5.160500      1.646982
  C       4.300818     -4.176073      2.480517
  C       5.198852     -4.516909      3.490980
  C       5.557328     -5.854493      3.689912
  C       4.997132     -6.844268      2.882286
  C       4.096346     -6.496767      1.869790
  C       1.343672     -2.720829      0.208438
  C       0.282778     -1.894401      0.591021
  C      -7.682441     -4.779661      5.363793
  C      -6.951398     -3.964688      4.292523
  C      -7.905504     -3.510269      3.150453
  C      -9.059754     -2.671824      3.623349
  C     -10.342237     -3.219153      3.789004
  C     -11.397307     -2.454332      4.280974
  C     -11.211269     -1.107623      4.625500
  C     -12.355241     -0.293242      5.183622
  C     -12.845349     -0.776327      6.535102
  C     -14.215445     -0.904001      6.796354
  C     -14.672068     -1.329757      8.046530
  C     -13.759445     -1.636446      9.057458
  C     -12.389260     -1.516337      8.807044
  C     -11.937997     -1.092858      7.556683
  C      -9.935902     -0.556051      4.456087
  C      -8.878537     -1.323933      3.962719
  C      -3.134882     -5.415723      7.408131
  C      -2.531518     -4.389231      6.437138
  C      -1.118525     -3.894874      6.875929
  C       0.016349     -4.874330      6.735421
  C       0.165641     -5.969330      7.602863
  C       1.190083     -6.897069      7.421686
  C       2.115239     -6.758345      6.377288
  C       3.239455     -7.755606      6.203966
  C       4.311361     -7.628073      7.267433
  C       4.614281     -8.697037      8.119306
  C       5.600007     -8.574457      9.103066
  C       6.298568     -7.374917      9.247538
  C       6.002678     -6.299761      8.403456
  C       5.016412     -6.425741      7.425601
  C       1.993582     -5.647877      5.533614
  C       0.962304     -4.724198      5.712472
  H      -4.300219     -1.877779     -0.118656
  H      -2.556947     -1.951442     -0.475668
  H      -3.287792     -0.425234      0.061455
  H      -3.785675     -1.308414      2.267012
  H      -1.521532     -0.299940      1.802200
  H      -1.695905     -1.321903      3.247764
  H      -0.736263     -3.564731      3.360506
  H       1.151096     -5.030196      2.690369
  H       3.377564     -4.271604     -0.272810
  H       2.404315     -5.694903      0.069867
  H       4.016565     -3.131682      2.333363
  H       5.623260     -3.737185      4.126310
  H       6.261103     -6.124755      4.478057
  H       5.260022     -7.891768      3.042290
  H       3.655777     -7.274650      1.242049
  H       1.936941     -2.466626     -0.673946
  H       0.055033     -1.001931      0.002395
  H      -6.977648     -5.093991      6.147382
  H      -8.481438     -4.186617      5.830303
  H      -8.146346     -5.681796      4.936224
  H      -6.577912     -3.038918      4.768939
  H      -7.289042     -2.943803      2.434049
  H      -8.290594     -4.397623      2.623593
  H     -10.509986     -4.267218      3.527946
  H     -12.383019     -2.909529      4.407146
  H     -12.036933      0.759375      5.267763
  H     -13.202599     -0.303558      4.479346
  H     -14.932978     -0.669097      6.005986
  H     -15.744234     -1.426444      8.228445
  H     -14.112304     -1.972386     10.034052
  H     -11.667874     -1.758768      9.589859
  H     -10.865779     -1.016171      7.362397
  H      -9.770291      0.493520      4.713006
  H      -7.893803     -0.866379      3.834781
  H      -4.174732     -5.626480      7.118970
  H      -2.582785     -6.365697      7.410675
  H      -3.131487     -5.029870      8.438816
  H      -3.166504     -3.483870      6.509188
  H      -0.890000     -2.999612      6.277593
  H      -1.203042     -3.570602      7.927104
  H      -0.528841     -6.096687      8.435757
  H       1.284099     -7.738553      8.113194
  H       3.691176     -7.608988      5.210011
  H       2.836153     -8.779856      6.229177
  H       4.070748     -9.638618      8.007479
  H       5.821343     -9.419427      9.758072
  H       7.068169     -7.275023     10.014863
  H       6.541853     -5.356364      8.510853
  H       4.779878     -5.580627      6.775993
  H       2.715069     -5.505430      4.724311
  H       0.889651     -3.866989      5.040083
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.999687559924
  N      -3.213360     -3.286119      1.977721
  C      -2.902115     -4.258209      0.928522
  C      -2.638820     -5.613724      1.570536
  N      -3.603331     -5.865001      2.680797
  C      -4.940101     -6.310953      2.176483
  C      -6.018850     -5.985095      3.201763
  N      -5.778971     -4.633614      3.728117
  Mo     -3.895916     -4.026992      3.691409
  N      -2.650487     -4.829566      5.017846
  C      -2.061633     -6.105732      4.604995
  C      -3.045990     -6.822638      3.684079
  H      -1.846784     -6.770731      5.457794
  H      -1.093055     -5.958242      4.091726
  H      -3.892882     -7.189557      4.279896
  H      -2.583414     -7.680048      3.161563
  H      -6.997960     -6.078268      2.695182
  H      -6.023531     -6.746308      4.008701
  H      -5.134587     -5.745038      1.254457
  H      -4.914149     -7.387496      1.927552
  H      -1.995665     -3.985031      0.359282
  H      -3.722070     -4.337367      0.184313
  H      -1.639939     -5.606641      2.023605
  H      -2.685122     -6.432194      0.828428
  C      -3.305740     -1.516132      0.186913
  C      -3.034878     -1.870373      1.653357
  C      -1.643080     -1.343917      2.133842
  C      -0.473472     -2.185905      1.711790
  C      -0.131009     -3.325097      2.459530
  C       0.918867     -4.152691      2.071129
  C       1.680288     -3.865480      0.929256
  C       2.824700     -4.766957      0.517656
  C       3.771893     -5.126844      1.642702
  C       4.349549     -4.124030      2.437171
  C       5.246019     -4.446176      3.455934
  C       5.580683     -5.781794      3.701858
  C       5.002255     -6.788829      2.928092
  C       4.103298     -6.460714      1.908411
  C       1.354079     -2.720588      0.192185
  C       0.290854     -1.896757      0.573992
  C      -7.694140     -4.779418      5.331609
  C      -6.959220     -3.957999      4.267344
  C      -7.912690     -3.484969      3.132623
  C      -9.060952     -2.647006      3.619801
  C     -10.345346     -3.190241      3.783413
  C     -11.394422     -2.427054      4.290645
  C     -11.199952     -1.086418      4.653392
  C     -12.337740     -0.274166      5.227268
  C     -12.825723     -0.773020      6.573732
  C     -14.195455     -0.900031      6.836727
  C     -14.650205     -1.340219      8.082671
  C     -13.736054     -1.662160      9.087358
  C     -12.366098     -1.542727      8.835097
  C     -11.916733     -1.104905      7.589039
  C      -9.922558     -0.538699      4.485912
  C      -8.871430     -1.304695      3.976921
  C      -3.159234     -5.438412      7.389271
  C      -2.547795     -4.419604      6.415624
  C      -1.130057     -3.933678      6.850174
  C      -0.003064     -4.925336      6.729941
  C       0.147567     -5.995497      7.627988
  C       1.172740     -6.927211      7.472555
  C       2.092648     -6.821834      6.419154
  C       3.220037     -7.819943      6.273281
  C       4.302450     -7.644690      7.318871
  C       4.619815     -8.676275      8.210624
  C       5.617276     -8.509571      9.175938
  C       6.313403     -7.302958      9.261420
  C       6.003099     -6.264675      8.377313
  C       5.005246     -6.434478      7.418004
  C       1.965901     -5.739508      5.541043
  C       0.939046     -4.807271      5.699722
  H      -4.297145     -1.875123     -0.125215
  H      -2.555499     -1.951901     -0.488308
  H      -3.280734     -0.424817      0.054254
  H      -3.774331     -1.313751      2.259857
  H      -1.514291     -0.304896      1.788706
  H      -1.683717     -1.327439      3.234659
  H      -0.719137     -3.563200      3.348358
  H       1.168885     -5.027295      2.676740
  H       3.389839     -4.272880     -0.290354
  H       2.428225     -5.699095      0.081545
  H       4.083311     -3.080304      2.255178
  H       5.685767     -3.652472      4.062996
  H       6.280054     -6.036650      4.499354
  H       5.250025     -7.834744      3.119746
  H       3.652025     -7.252921      1.305963
  H       1.945546     -2.465856     -0.691213
  H       0.059866     -1.006348     -0.016408
  H      -6.988845     -5.106572      6.109790
  H      -8.487959     -4.186034      5.806372
  H      -8.164881     -5.673780      4.895245
  H      -6.578528     -3.040277      4.753851
  H      -7.295523     -2.914441      2.420173
  H      -8.303969     -4.365374      2.598266
  H     -10.519355     -4.233626      3.508301
  H     -12.382071     -2.878577      4.414866
  H     -12.013758      0.775520      5.324822
  H     -13.187584     -0.271030      4.525981
  H     -14.914447     -0.653066      6.051454
  H     -15.722194     -1.436164      8.265996
  H     -14.087577     -2.009345     10.060500
  H     -11.643411     -1.796662      9.613074
  H     -10.844774     -1.028433      7.393125
  H      -9.750522      0.506327      4.756637
  H      -7.884595     -0.850981      3.851511
  H      -4.200775     -5.641292      7.100573
  H      -2.614985     -6.392804      7.393178
  H      -3.151931     -5.050281      8.418954
  H      -3.174672     -3.508512      6.487021
  H      -0.891272     -3.051617      6.236433
  H      -1.212347     -3.589069      7.895137
  H      -0.542129     -6.095954      8.468346
  H       1.270661     -7.746383      8.189907
  H       3.661274     -7.708937      5.270060
  H       2.823245     -8.844862      6.341456
  H       4.078843     -9.623618      8.144923
  H       5.849786     -9.325754      9.862751
  H       7.092148     -7.169080     10.014216
  H       6.540091     -5.316023      8.438801
  H       4.756428     -5.616406      6.738456
  H       2.684045     -5.620098      4.725437
  H       0.864960     -3.969333      5.004012
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.999742218503
  N      -3.214121     -3.287425      1.997162
  C      -2.897200     -4.262095      0.951713
  C      -2.625852     -5.613776      1.598826
  N      -3.587836     -5.865277      2.712117
  C      -4.923034     -6.320819      2.211698
  C      -6.002344     -5.996099      3.237094
  N      -5.769001     -4.640523      3.755727
  Mo     -3.889209     -4.024727      3.715157
  N      -2.637361     -4.815308      5.042654
  C      -2.042318     -6.090011      4.634372
  C      -3.024113     -6.816266      3.718354
  H      -1.821231     -6.749741      5.490021
  H      -1.076022     -5.938835      4.118267
  H      -3.868128     -7.185203      4.316970
  H      -2.557982     -7.673112      3.198189
  H      -6.981795     -6.098241      2.732858
  H      -6.000647     -6.752638      4.048430
  H      -5.121564     -5.759791      1.287541
  H      -4.891225     -7.398278      1.967567
  H      -1.992507     -3.986252      0.380949
  H      -3.717259     -4.348525      0.208455
  H      -1.625593     -5.598873      2.049730
  H      -2.669316     -6.435868      0.860659
  C      -3.318865     -1.525067      0.199991
  C      -3.042447     -1.872729      1.667094
  C      -1.652192     -1.337732      2.142097
  C      -0.480179     -2.174897      1.718122
  C      -0.128275     -3.309278      2.469175
  C       0.925901     -4.131574      2.081121
  C       1.680211     -3.845141      0.934256
  C       2.826049     -4.743865      0.521020
  C       3.764547     -5.120307      1.647625
  C       4.319886     -4.131681      2.474924
  C       5.210518     -4.469048      3.494000
  C       5.560993     -5.806028      3.708394
  C       5.006152     -6.799266      2.900115
  C       4.113060     -6.456096      1.880311
  C       1.342644     -2.707004      0.192162
  C       0.276800     -1.887239      0.575230
  C      -7.688516     -4.780359      5.355216
  C      -6.953093     -3.964659      4.286423
  C      -7.904391     -3.503405      3.144993
  C      -9.055914     -2.663892      3.621510
  C     -10.339687     -3.208174      3.786328
  C     -11.392032     -2.441951      4.282266
  C     -11.201705     -1.096984      4.630968
  C     -12.344079     -0.280142      5.189289
  C     -12.842341     -0.766845      6.536425
  C     -14.213829     -0.897988      6.787759
  C     -14.678277     -1.326106      8.034381
  C     -13.772219     -1.631527      9.051426
  C     -12.400474     -1.507771      8.810935
  C     -11.941419     -1.082127      7.564256
  C      -9.924843     -0.548429      4.462606
  C      -8.870327     -1.317614      3.965638
  C      -3.140674     -5.424540      7.413583
  C      -2.537621     -4.402108      6.439411
  C      -1.120800     -3.912566      6.870105
  C       0.004909     -4.904712      6.745165
  C       0.155973     -5.978226      7.639165
  C       1.173576     -6.916152      7.472181
  C       2.083778     -6.814732      6.410063
  C       3.199860     -7.822828      6.248447
  C       4.297687     -7.660252      7.280030
  C       4.634369     -8.706261      8.147520
  C       5.647693     -8.552735      9.098432
  C       6.341080     -7.345230      9.193155
  C       6.011617     -6.292569      8.333235
  C       4.997733     -6.449065      7.388536
  C       1.957362     -5.729087      5.536183
  C       0.939396     -4.789492      5.707896
  H      -4.310420     -1.887725     -0.107425
  H      -2.569921     -1.962146     -0.475943
  H      -3.296710     -0.434293      0.062625
  H      -3.782798     -1.317225      2.273623
  H      -1.531254     -0.299072      1.793210
  H      -1.688974     -1.318381      3.242972
  H      -0.711275     -3.546894      3.361805
  H       1.182853     -5.002353      2.689513
  H       3.397638     -4.242058     -0.277534
  H       2.428844     -5.669965      0.072264
  H       4.040939     -3.087078      2.318937
  H       5.631855     -3.686181      4.127600
  H       6.253586     -6.072555      4.508315
  H       5.266011     -7.846678      3.066131
  H       3.680112     -7.237540      1.250967
  H       1.927647     -2.454309     -0.696122
  H       0.037300     -1.001654     -0.019053
  H      -6.984035     -5.099679      6.137154
  H      -8.485237     -4.185923      5.823634
  H      -8.155687     -5.679115      4.924032
  H      -6.576233     -3.042560      4.767626
  H      -7.286789     -2.938067      2.428865
  H      -8.291564     -4.390080      2.617836
  H     -10.510930     -4.254504      3.520737
  H     -12.379407     -2.893938      4.407128
  H     -12.021218      0.770502      5.279960
  H     -13.188574     -0.283746      4.481527
  H     -14.926600     -0.663563      5.993015
  H     -15.751450     -1.425475      8.208676
  H     -14.131393     -1.969105     10.025150
  H     -11.684063     -1.748460      9.598869
  H     -10.868068     -1.001710      7.377654
  H      -9.755915      0.499934      4.722261
  H      -7.884099     -0.863083      3.838383
  H      -4.181724     -5.633208      7.127361
  H      -2.590529     -6.376056      7.414769
  H      -3.132578     -5.037336      8.443577
  H      -3.168292     -3.493442      6.511020
  H      -0.884752     -3.030727      6.254968
  H      -1.199955     -3.568129      7.915356
  H      -0.531169     -6.079546      8.481815
  H       1.270678     -7.739714      8.184619
  H       3.629159     -7.713669      5.239961
  H       2.794991     -8.844336      6.319251
  H       4.095263     -9.654184      8.074918
  H       5.894446     -9.379917      9.766908
  H       7.132272     -7.221747      9.934696
  H       6.546387     -5.343122      8.402251
  H       4.733970     -5.619505      6.728945
  H       2.668034     -5.613413      4.713675
  H       0.865689     -3.947854      5.016387
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.999771532340
  N      -3.207492     -3.276690      2.020075
  C      -2.888129     -4.247420      0.971325
  C      -2.621920     -5.603107      1.612669
  N      -3.587958     -5.857426      2.722497
  C      -4.921361     -6.309822      2.214229
  C      -6.005768     -5.987042      3.234969
  N      -5.772146     -4.634237      3.760280
  Mo     -3.891409     -4.020795      3.731935
  N      -2.647397     -4.817409      5.063020
  C      -2.050331     -6.089781      4.650061
  C      -3.028753     -6.812501      3.727780
  H      -1.830343     -6.754011      5.502626
  H      -1.083163     -5.934654      4.137489
  H      -3.875405     -7.183066      4.321789
  H      -2.561057     -7.667584      3.206094
  H      -6.982739     -6.085117      2.724863
  H      -6.009752     -6.747058      4.043108
  H      -5.113538     -5.745076      1.290966
  H      -4.889193     -7.386445      1.966721
  H      -1.980574     -3.970891      0.405715
  H      -3.705578     -4.328072      0.224589
  H      -1.622099     -5.592937      2.065149
  H      -2.666294     -6.421622      0.870687
  C      -3.297022     -1.502702      0.234260
  C      -3.023650     -1.861897      1.699435
  C      -1.629828     -1.337762      2.177885
  C      -0.462794     -2.177261      1.745589
  C      -0.119623     -3.321966      2.484308
  C       0.928151     -4.148629      2.087501
  C       1.685675     -3.855456      0.944891
  C       2.820353     -4.762091      0.518643
  C       3.752311     -5.179181      1.636826
  C       4.320389     -4.223416      2.493236
  C       5.203824     -4.603456      3.504333
  C       5.535505     -5.950388      3.681267
  C       4.971298     -6.911226      2.840155
  C       4.084958     -6.526102      1.830140
  C       1.356844     -2.706744      0.214742
  C       0.296840     -1.883507      0.605740
  C      -7.700080     -4.775601      5.348885
  C      -6.957151     -3.957318      4.287164
  C      -7.901213     -3.488652      3.143262
  C      -9.052866     -2.649127      3.619371
  C     -10.339514     -3.190358      3.770993
  C     -11.392479     -2.424920      4.266905
  C     -11.199678     -1.083904      4.629222
  C     -12.343438     -0.267444      5.185667
  C     -12.859155     -0.768275      6.520878
  C     -14.233442     -0.909881      6.750103
  C     -14.714174     -1.351674      7.985780
  C     -13.821865     -1.660565      9.013794
  C     -12.447350     -1.526408      8.795375
  C     -11.972024     -1.087211      7.559582
  C      -9.919689     -0.538517      4.474612
  C      -8.864789     -1.306744      3.977155
  C      -3.147535     -5.443989      7.430529
  C      -2.552627     -4.411408      6.462691
  C      -1.139268     -3.913545      6.894217
  C      -0.006240     -4.896987      6.767004
  C       0.161492     -5.966381      7.663184
  C       1.186898     -6.895009      7.491362
  C       2.084858     -6.791138      6.418768
  C       3.208830     -7.788373      6.248031
  C       4.320270     -7.607749      7.262050
  C       4.713644     -8.658997      8.098658
  C       5.744269     -8.489968      9.028099
  C       6.398743     -7.261639      9.131607
  C       6.012270     -6.203156      8.303091
  C       4.980991     -6.375122      7.380141
  C       1.940048     -5.711123      5.541250
  C       0.918765     -4.777140      5.722270
  H      -4.289820     -1.859145     -0.076502
  H      -2.549339     -1.938989     -0.443652
  H      -3.269906     -0.411205      0.103806
  H      -3.760298     -1.305422      2.309457
  H      -1.504969     -0.297100      1.836523
  H      -1.665129     -1.326690      3.278877
  H      -0.705055     -3.565198      3.373776
  H       1.176017     -5.029342      2.685025
  H       3.402339     -4.254176     -0.268388
  H       2.407801     -5.671567      0.049620
  H       4.056585     -3.170779      2.368056
  H       5.632277     -3.845392      4.162894
  H       6.218483     -6.249558      4.478150
  H       5.217732     -7.966515      2.972715
  H       3.644636     -7.283254      1.176044
  H       1.943625     -2.449023     -0.670923
  H       0.063996     -0.990231      0.020467
  H      -7.000342     -5.097066      6.134515
  H      -8.499917     -4.182457      5.813653
  H      -8.164477     -5.673118      4.912022
  H      -6.579979     -3.038565      4.774887
  H      -7.279109     -2.921657      2.432353
  H      -8.288326     -4.372274      2.610674
  H     -10.512653     -4.233559      3.494673
  H     -12.382330     -2.874419      4.380716
  H     -12.015871      0.780124      5.292811
  H     -13.180040     -0.257880      4.468652
  H     -14.935516     -0.672492      5.946803
  H     -15.789236     -1.458850      8.142881
  H     -14.193771     -2.008680      9.978985
  H     -11.741508     -1.769408      9.592099
  H     -10.896415     -0.998545      7.390261
  H      -9.748782      0.506835      4.744853
  H      -7.876010     -0.854812      3.860693
  H      -4.185963     -5.661214      7.141073
  H      -2.588269     -6.390272      7.427852
  H      -3.144776     -5.061803      8.462397
  H      -3.189507     -3.507593      6.539340
  H      -0.909513     -3.030593      6.278209
  H      -1.218645     -3.569068      7.939554
  H      -0.519170     -6.072319      8.510576
  H       1.297493     -7.715099      8.205827
  H       3.623604     -7.677982      5.233583
  H       2.817732     -8.814640      6.327072
  H       4.205206     -9.623157      8.019077
  H       6.034971     -9.321497      9.673097
  H       7.203354     -7.126499      9.856508
  H       6.515938     -5.237504      8.380134
  H       4.670832     -5.540900      6.746863
  H       2.639862     -5.593413      4.709870
  H       0.832827     -3.936914      5.030745
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.999794384988
  N      -3.214022     -3.274032      2.010265
  C      -2.894954     -4.245385      0.961689
  C      -2.624734     -5.600312      1.603010
  N      -3.586673     -5.854583      2.716568
  C      -4.921895     -6.307568      2.213486
  C      -6.002034     -5.985499      3.238889
  N      -5.766640     -4.632848      3.763529
  Mo     -3.886633     -4.018136      3.726715
  N      -2.635227     -4.813374      5.051840
  C      -2.040914     -6.086436      4.636266
  C      -3.023848     -6.809605      3.719728
  H      -1.815486     -6.750204      5.487629
  H      -1.076965     -5.931516      4.117873
  H      -3.867931     -7.179270      4.317909
  H      -2.559076     -7.665151      3.196230
  H      -6.981206     -6.084054      2.733143
  H      -6.001761     -6.745633      4.046927
  H      -5.117947     -5.742497      1.291154
  H      -4.889914     -7.384134      1.965761
  H      -1.989692     -3.967193      0.393292
  H      -3.714577     -4.328210      0.217561
  H      -1.623172     -5.588880      2.051353
  H      -2.671691     -6.419485      0.862000
  C      -3.317431     -1.506659      0.219013
  C      -3.038324     -1.859492      1.684746
  C      -1.646264     -1.326116      2.157667
  C      -0.476830     -2.166949      1.735325
  C      -0.132616     -3.302240      2.487822
  C       0.919808     -4.129334      2.104665
  C       1.679356     -3.847621      0.960326
  C       2.815685     -4.758306      0.545864
  C       3.732405     -5.183428      1.673769
  C       4.275685     -4.236183      2.555295
  C       5.143086     -4.623873      3.577209
  C       5.483942     -5.970196      3.740338
  C       4.944330     -6.922837      2.874137
  C       4.074052     -6.530118      1.853167
  C       1.348232     -2.709136      0.215339
  C       0.284759     -1.884464      0.593917
  C      -7.691559     -4.771253      5.356005
  C      -6.949861     -3.954498      4.292261
  C      -7.895039     -3.486348      3.149290
  C      -9.045313     -2.645181      3.626035
  C     -10.333547     -3.183436      3.774669
  C     -11.385445     -2.416087      4.269872
  C     -11.189833     -1.076117      4.634701
  C     -12.333016     -0.257005      5.188777
  C     -12.859867     -0.763538      6.517306
  C     -14.235481     -0.915154      6.731541
  C     -14.726252     -1.363438      7.960959
  C     -13.842790     -1.668894      8.997562
  C     -12.466933     -1.524815      8.794080
  C     -11.981608     -1.079199      7.564551
  C      -9.908068     -0.533918      4.483786
  C      -8.854359     -1.303985      3.986631
  C      -3.128359     -5.439926      7.421202
  C      -2.535507     -4.407943      6.451745
  C      -1.120228     -3.911605      6.879414
  C       0.008901     -4.900498      6.758732
  C       0.176694     -5.960612      7.665917
  C       1.197425     -6.895376      7.499345
  C       2.091622     -6.806021      6.422428
  C       3.211258     -7.808689      6.256881
  C       4.334041     -7.617237      7.256788
  C       4.761715     -8.670873      8.073188
  C       5.805828     -8.494172      8.985987
  C       6.439451     -7.255307      9.093181
  C       6.018244     -6.194043      8.285388
  C       4.973549     -6.373724      7.379097
  C       1.948135     -5.734306      5.534587
  C       0.930085     -4.795539      5.708863
  H      -4.308695     -1.870381     -0.088112
  H      -2.568689     -1.940749     -0.459168
  H      -3.297256     -0.415525      0.084622
  H      -3.776053     -1.304559      2.295133
  H      -1.525515     -0.288547      1.805556
  H      -1.681876     -1.304008      3.258418
  H      -0.720371     -3.537415      3.377901
  H       1.169352     -5.000989      2.714377
  H       3.409576     -4.250731     -0.232563
  H       2.404194     -5.664041      0.068593
  H       4.004724     -3.184042      2.441813
  H       5.551575     -3.872056      4.255349
  H       6.152716     -6.275232      4.546844
  H       5.196982     -7.977966      2.995404
  H       3.651895     -7.281143      1.180418
  H       1.936481     -2.460192     -0.671877
  H       0.051054     -0.998687     -0.002328
  H      -6.990539     -5.091358      6.141043
  H      -8.491011     -4.177694      5.820866
  H      -8.156241     -5.669455      4.920807
  H      -6.570731     -3.035929      4.778928
  H      -7.273291     -2.920650      2.437009
  H      -8.283303     -4.370232      2.618023
  H     -10.508944     -4.225695      3.496231
  H     -12.376691     -2.863157      4.380954
  H     -12.000810      0.788152      5.304318
  H     -13.164750     -0.239086      4.466266
  H     -14.930678     -0.680487      5.921487
  H     -15.802160     -1.478264      8.106445
  H     -14.222524     -2.021908      9.957912
  H     -11.767941     -1.765092      9.597629
  H     -10.904887     -0.982714      7.406824
  H      -9.734931      0.510550      4.755997
  H      -7.864258     -0.854431      3.872154
  H      -4.167402     -5.657564      7.134218
  H      -2.568942     -6.385997      7.417966
  H      -3.123338     -5.057170      8.452885
  H      -3.171212     -3.503697      6.530258
  H      -0.887797     -3.034161      6.256587
  H      -1.197341     -3.559231      7.922320
  H      -0.500612     -6.054503      8.517422
  H       1.308724     -7.707558      8.222636
  H       3.617155     -7.714050      5.236968
  H       2.819030     -8.832956      6.353385
  H       4.269146     -9.643057      7.991333
  H       6.122917     -9.327856      9.615603
  H       7.254399     -7.114144      9.805271
  H       6.505140     -5.220089      8.365882
  H       4.636242     -5.537418      6.762882
  H       2.644568     -5.628493      4.698772
  H       0.844153     -3.962399      5.008692
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.999844252692
  N      -3.216596     -3.282580      2.015085
  C      -2.898893     -4.252541      0.964707
  C      -2.630740     -5.608856      1.603801
  N      -3.593418     -5.863984      2.716250
  C      -4.929213     -6.313931      2.211584
  C      -6.008986     -5.992171      3.237318
  N      -5.771723     -4.640704      3.763831
  Mo     -3.890837     -4.029143      3.729888
  N      -2.642867     -4.830096      5.054622
  C      -2.049345     -6.102666      4.635998
  C      -3.032604     -6.822423      3.717228
  H      -1.824122     -6.768647      5.485519
  H      -1.085250     -5.947177      4.117722
  H      -3.877543     -7.192511      4.313873
  H      -2.568684     -7.677224      3.191784
  H      -6.988162     -6.088588      2.731351
  H      -6.009802     -6.753540      4.044189
  H      -5.124325     -5.746612      1.290438
  H      -4.898840     -7.390035      1.961646
  H      -1.993334     -3.974334      0.396841
  H      -3.718745     -4.332931      0.220565
  H      -1.629671     -5.599569      2.052781
  H      -2.678468     -6.426684      0.861329
  C      -3.321816     -1.512188      0.226757
  C      -3.041067     -1.867662      1.691445
  C      -1.648533     -1.335389      2.164647
  C      -0.478367     -2.173941      1.739506
  C      -0.132634     -3.311503      2.488245
  C       0.921775     -4.135194      2.103067
  C       1.682303     -3.847151      0.960797
  C       2.824683     -4.750657      0.546209
  C       3.748872     -5.157156      1.674671
  C       4.303318     -4.194145      2.531762
  C       5.176044     -4.564459      3.555295
  C       5.511184     -5.908859      3.744373
  C       4.958706     -6.877141      2.904296
  C       4.083395     -6.501585      1.881059
  C       1.349880     -2.706455      0.220037
  C       0.284108     -1.885526      0.600300
  C      -7.697310     -4.776239      5.356034
  C      -6.953726     -3.960447      4.292904
  C      -7.897879     -3.490278      3.149943
  C      -9.045377     -2.644837      3.625970
  C     -10.336636     -3.176923      3.770017
  C     -11.386133     -2.405083      4.263411
  C     -11.184826     -1.066819      4.631255
  C     -12.325330     -0.243032      5.183877
  C     -12.855086     -0.747165      6.512110
  C     -14.231142     -0.898668      6.723601
  C     -14.724476     -1.345538      7.952506
  C     -13.843161     -1.649675      8.991332
  C     -12.466884     -1.505777      8.790547
  C     -11.979022     -1.061528      7.561547
  C      -9.899866     -0.530809      4.485175
  C      -8.848646     -1.305283      3.989680
  C      -3.138793     -5.462505      7.422254
  C      -2.545216     -4.428069      6.455824
  C      -1.131413     -3.930463      6.888045
  C      -0.001811     -4.918946      6.768473
  C       0.165066     -5.978277      7.676546
  C       1.184629     -6.914470      7.510614
  C       2.079536     -6.826396      6.434476
  C       3.197104     -7.831424      6.269686
  C       4.332372     -7.627787      7.253138
  C       4.770100     -8.672365      8.075887
  C       5.825834     -8.486074      8.973220
  C       6.461106     -7.246347      9.058483
  C       6.030087     -6.194271      8.243921
  C       4.973902     -6.383502      7.352971
  C       1.938691     -5.753794      5.546892
  C       0.920408     -4.814839      5.719060
  H      -4.313384     -1.875529     -0.079749
  H      -2.573821     -1.945155     -0.452982
  H      -3.301735     -0.420855      0.094120
  H      -3.777871     -1.313609      2.303881
  H      -1.528909     -0.296658      1.815550
  H      -1.683552     -1.316331      3.265461
  H      -0.721197     -3.551570      3.376468
  H       1.173121     -5.007971      2.710509
  H       3.409890     -4.242701     -0.238468
  H       2.419445     -5.663968      0.078782
  H       4.038152     -3.142958      2.397098
  H       5.594962     -3.800281      4.212958
  H       6.185660     -6.199903      4.551044
  H       5.206245     -7.930879      3.047108
  H       3.651018     -7.264369      1.228554
  H       1.939193     -2.452596     -0.665074
  H       0.049946     -0.997499      0.007556
  H      -6.997031     -5.098241      6.140906
  H      -8.495605     -4.181238      5.821093
  H      -8.163781     -5.673197      4.920204
  H      -6.572904     -3.042882      4.779994
  H      -7.274443     -2.926972      2.437191
  H      -8.288797     -4.373186      2.619213
  H     -10.516440     -4.217859      3.489430
  H     -12.379906     -2.847337      4.371008
  H     -11.989230      0.800872      5.299310
  H     -13.156359     -0.222441      4.460668
  H     -14.924662     -0.665165      5.911770
  H     -15.800684     -1.460300      8.095870
  H     -14.224878     -2.001553      9.951314
  H     -11.769573     -1.745199      9.595801
  H     -10.901982     -0.965255      7.405884
  H      -9.722288      0.512249      4.759889
  H      -7.855948     -0.860647      3.878675
  H      -4.176722     -5.681909      7.132616
  H      -2.577519     -6.407280      7.419623
  H      -3.137223     -5.080935      8.454402
  H      -3.182373     -3.524959      6.535063
  H      -0.898471     -3.051806      6.267176
  H      -1.211628     -3.580067      7.931316
  H      -0.511753     -6.070088      8.528603
  H       1.295093     -7.726268      8.234448
  H       3.591182     -7.751540      5.243738
  H       2.805487     -8.853926      6.384992
  H       4.276068     -9.645126      8.011515
  H       6.150564     -9.312789      9.608105
  H       7.285110     -7.097490      9.758470
  H       6.518491     -5.219767      8.306767
  H       4.631194     -5.554532      6.729894
  H       2.636623     -5.648617      4.712099
  H       0.835438     -3.981877      5.018467
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.999884857803
  N      -3.217250     -3.285363      2.030491
  C      -2.901226     -4.251957      0.976409
  C      -2.636063     -5.611187      1.610471
  N      -3.599592     -5.868829      2.721362
  C      -4.935736     -6.315200      2.213812
  C      -6.016049     -5.994718      3.239391
  N      -5.776751     -4.645302      3.770035
  Mo     -3.894800     -4.037456      3.741709
  N      -2.651123     -4.846034      5.065891
  C      -2.057247     -6.116612      4.641532
  C      -3.040557     -6.831857      3.719094
  H      -1.831632     -6.786620      5.487765
  H      -1.093141     -5.958597      4.123628
  H      -3.886460     -7.203293      4.313496
  H      -2.577155     -7.685121      3.190696
  H      -6.994768     -6.087749      2.732084
  H      -6.019180     -6.758514      4.043927
  H      -5.129160     -5.744843      1.294251
  H      -4.906730     -7.390580      1.960649
  H      -1.994837     -3.973282      0.410107
  H      -3.720939     -4.327704      0.231669
  H      -1.635384     -5.605602      2.060152
  H      -2.684960     -6.426125      0.864840
  C      -3.318483     -1.506710      0.250224
  C      -3.037524     -1.869618      1.712964
  C      -1.643071     -1.342824      2.187692
  C      -0.473872     -2.179768      1.756313
  C      -0.129189     -3.323494      2.496247
  C       0.923634     -4.145996      2.104066
  C       1.685209     -3.849210      0.964823
  C       2.826908     -4.749917      0.542563
  C       3.749291     -5.168947      1.667500
  C       4.314144     -4.214905      2.527716
  C       5.187181     -4.597711      3.546454
  C       5.511759     -5.945757      3.727636
  C       4.947721     -6.905241      2.885211
  C       4.072384     -6.517166      1.866717
  C       1.355366     -2.701227      0.234255
  C       0.290063     -1.882484      0.620412
  C      -7.708035     -4.779081      5.355878
  C      -6.957985     -3.962512      4.297880
  C      -7.897131     -3.484848      3.153953
  C      -9.041381     -2.634441      3.628965
  C     -10.337369     -3.157803      3.761490
  C     -11.384292     -2.381254      4.253110
  C     -11.175354     -1.046984      4.630871
  C     -12.313467     -0.217803      5.180668
  C     -12.860674     -0.730700      6.498253
  C     -14.238988     -0.888112      6.689513
  C     -14.747927     -1.344260      7.908668
  C     -13.880190     -1.651732      8.957845
  C     -12.501696     -1.501935      8.777243
  C     -11.998285     -1.048518      7.557962
  C      -9.885452     -0.519736      4.496711
  C      -8.836899     -1.298836      4.002939
  C      -3.143653     -5.490801      7.431220
  C      -2.554729     -4.450084      6.468821
  C      -1.142914     -3.948876      6.902968
  C      -0.010748     -4.933982      6.780761
  C       0.161385     -5.991901      7.689294
  C       1.184897     -6.923880      7.523274
  C       2.077936     -6.833398      6.445978
  C       3.201177     -7.831785      6.282679
  C       4.348988     -7.605869      7.246793
  C       4.830332     -8.646312      8.050342
  C       5.900234     -8.441666      8.926601
  C       6.505964     -7.187105      9.010160
  C       6.031003     -6.139068      8.215105
  C       4.960980     -6.346769      7.345020
  C       1.930441     -5.763065      5.556392
  C       0.909011     -4.827734      5.729168
  H      -4.310834     -1.867016     -0.057316
  H      -2.571589     -1.937825     -0.431939
  H      -3.296565     -0.414813      0.122688
  H      -3.772108     -1.316242      2.328623
  H      -1.522585     -0.302188      1.844663
  H      -1.676767     -1.330017      3.288669
  H      -0.717902     -3.569699      3.382678
  H       1.173732     -5.023999      2.704554
  H       3.413278     -4.235344     -0.236927
  H       2.420546     -5.658188      0.066588
  H       4.057836     -3.160747      2.399155
  H       5.614631     -3.840287      4.206464
  H       6.186311     -6.246275      4.530617
  H       5.186551     -7.961843      3.022095
  H       3.631542     -7.272969      1.211827
  H       1.945826     -2.440329     -0.648041
  H       0.057474     -0.989149      0.035026
  H      -7.011722     -5.105783      6.142253
  H      -8.506041     -4.182751      5.819797
  H      -8.175902     -5.673142      4.915642
  H      -6.575184     -3.048174      4.789273
  H      -7.269144     -2.923164      2.443874
  H      -8.291271     -4.364467      2.620262
  H     -10.523018     -4.195685      3.473429
  H     -12.381944     -2.816798      4.351769
  H     -11.968475      0.821506      5.309965
  H     -13.137078     -0.182206      4.449593
  H     -14.921909     -0.651794      5.869564
  H     -15.825636     -1.463452      8.036282
  H     -14.274058     -2.010663      9.910278
  H     -11.814909     -1.743789      9.590771
  H     -10.919484     -0.947589      7.418096
  H      -9.701792      0.520054      4.779689
  H      -7.840109     -0.861127      3.901618
  H      -4.179953     -5.715502      7.139871
  H      -2.576624     -6.432108      7.426947
  H      -3.145633     -5.112025      8.464370
  H      -3.195441     -3.549724      6.552081
  H      -0.912757     -3.067596      6.284818
  H      -1.224888     -3.602181      7.947247
  H      -0.513253     -6.084817      8.542966
  H       1.300194     -7.733983      8.248270
  H       3.581810     -7.764770      5.250512
  H       2.819492     -8.855541      6.418147
  H       4.359237     -9.630519      7.987725
  H       6.258894     -9.265551      9.546735
  H       7.340675     -7.023655      9.694022
  H       6.495809     -5.153032      8.276968
  H       4.585374     -5.521450      6.736220
  H       2.627230     -5.655560      4.720901
  H       0.820178     -3.995405      5.028385
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.999961703307
  N      -3.222976     -3.295912      2.061716
  C      -2.910287     -4.254570      0.999215
  C      -2.648463     -5.619498      1.621920
  N      -3.612801     -5.884127      2.730163
  C      -4.950187     -6.322675      2.217752
  C      -6.030526     -6.006185      3.244693
  N      -5.786389     -4.661924      3.785601
  Mo     -3.902722     -4.061271      3.766554
  N      -2.665891     -4.887017      5.086933
  C      -2.071860     -6.152798      4.648363
  C      -3.056378     -6.857844      3.719177
  H      -1.843772     -6.832090      5.486501
  H      -1.108824     -5.988973      4.129822
  H      -3.903424     -7.232725      4.309727
  H      -2.594773     -7.707272      3.183097
  H      -7.009076     -6.091489      2.735844
  H      -6.037290     -6.776009      4.043388
  H      -5.141256     -5.744972      1.302376
  H      -4.924017     -7.396193      1.956626
  H      -2.003596     -3.973062      0.434774
  H      -3.730782     -4.321921      0.254611
  H      -1.648040     -5.620299      2.072142
  H      -2.699242     -6.428041      0.869382
  C      -3.326748     -1.503429      0.296018
  C      -3.041471     -1.878081      1.754754
  C      -1.644306     -1.356935      2.228585
  C      -0.476265     -2.192134      1.790523
  C      -0.133469     -3.342863      2.520661
  C       0.918753     -4.163192      2.122359
  C       1.682665     -3.856496      0.987382
  C       2.825516     -4.752619      0.558071
  C       3.741994     -5.186362      1.681762
  C       4.322009     -4.241611      2.542156
  C       5.191200     -4.638364      3.558780
  C       5.496564     -5.991237      3.737596
  C       4.916856     -6.941367      2.895473
  C       4.044985     -6.539295      1.879201
  C       1.355301     -2.701296      0.267223
  C       0.290019     -1.885121      0.658921
  C      -7.730956     -4.791457      5.356815
  C      -6.965094     -3.973239      4.311584
  C      -7.891993     -3.476658      3.166019
  C      -9.025355     -2.610841      3.639425
  C     -10.334131     -3.107759      3.743554
  C     -11.371691     -2.316249      4.231549
  C     -11.139692     -0.993209      4.634289
  C     -12.268714     -0.146374      5.177050
  C     -12.864888     -0.680773      6.464005
  C     -14.248178     -0.851649      6.598588
  C     -14.800660     -1.330911      7.789764
  C     -13.972137     -1.647994      8.867272
  C     -12.588788     -1.484640      8.743290
  C     -12.042004     -1.008371      7.551902
  C      -9.836461     -0.492628      4.529585
  C      -8.797532     -1.286512      4.039365
  C      -3.149532     -5.563245      7.445706
  C      -2.571778     -4.506700      6.494122
  C      -1.164365     -3.998005      6.933841
  C      -0.026907     -4.976179      6.807234
  C       0.156519     -6.029520      7.718409
  C       1.187100     -6.954065      7.552307
  C       2.075436     -6.860665      6.471834
  C       3.209690     -7.845517      6.312094
  C       4.392026     -7.564331      7.219475
  C       4.991782     -8.593582      7.955417
  C       6.101036     -8.344408      8.768677
  C       6.627676     -7.054896      8.857585
  C       6.033618     -6.017998      8.131236
  C       4.925188     -6.270551      7.323191
  C       1.914241     -5.796091      5.576954
  C       0.887257     -4.867396      5.750524
  H      -4.319661     -1.862154     -0.011559
  H      -2.581272     -1.928483     -0.391578
  H      -3.305824     -0.410543      0.177241
  H      -3.772334     -1.327967      2.377656
  H      -1.523592     -0.314606      1.890829
  H      -1.675223     -1.349582      3.329736
  H      -0.723267     -3.595936      3.404428
  H       1.167538     -5.046463      2.715716
  H       3.414964     -4.228276     -0.212430
  H       2.420249     -5.654558      0.069375
  H       4.081328     -3.183495      2.415783
  H       5.630457     -3.887960      4.219066
  H       6.168298     -6.301991      4.538931
  H       5.140745     -8.001501      3.030509
  H       3.592068     -7.287703      1.224101
  H       1.947633     -2.432604     -0.611474
  H       0.059286     -0.986299      0.081179
  H      -7.044437     -5.130839      6.146325
  H      -8.527377     -4.191322      5.818678
  H      -8.203303     -5.677605      4.905498
  H      -6.576882     -3.067126      4.813633
  H      -7.252380     -2.920895      2.461506
  H      -8.296344     -4.347668      2.625974
  H     -10.537532     -4.136803      3.436292
  H     -12.379955     -2.731317      4.307873
  H     -11.897467      0.878085      5.344910
  H     -13.070715     -0.067126      4.425632
  H     -14.900516     -0.607154      5.756442
  H     -15.881538     -1.460035      7.873268
  H     -14.399921     -2.024423      9.798073
  H     -11.932460     -1.733394      9.579558
  H     -10.959389     -0.896501      7.456412
  H      -9.634598      0.537938      4.833159
  H      -7.789740     -0.869729      3.961643
  H      -4.181747     -5.800424      7.149919
  H      -2.568708     -6.496079      7.437037
  H      -3.160224     -5.192007      8.481534
  H      -3.220973     -3.613293      6.587961
  H      -0.939568     -3.111039      6.321951
  H      -1.251073     -3.659610      7.980289
  H      -0.513547     -6.123483      8.575598
  H       1.311819     -7.760330      8.280047
  H       3.552807     -7.817972      5.264422
  H       2.852285     -8.868894      6.503825
  H       4.582207     -9.604848      7.889880
  H       6.551622     -9.160687      9.336698
  H       7.492144     -6.856040      9.493418
  H       6.434968     -5.004794      8.198603
  H       4.460142     -5.454490      6.766144
  H       2.607110     -5.686305      4.738482
  H       0.790157     -4.037732      5.047841
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.000014302732
  N      -3.229540     -3.305913      2.081588
  C      -2.917447     -4.258390      1.013354
  C      -2.656339     -5.626744      1.628378
  N      -3.622105     -5.897514      2.733810
  C      -4.959702     -6.331072      2.217017
  C      -6.041233     -6.018283      3.244155
  N      -5.794540     -4.678131      3.793823
  Mo     -3.910344     -4.081153      3.781704
  N      -2.677900     -4.918317      5.099728
  C      -2.083053     -6.180275      4.651469
  C      -3.067538     -6.878503      3.716762
  H      -1.853945     -6.866185      5.483977
  H      -1.120413     -6.012254      4.133425
  H      -3.915501     -7.256334      4.304084
  H      -2.606394     -7.724842      3.175461
  H      -7.019301     -6.098001      2.733429
  H      -6.050998     -6.792789      4.038227
  H      -5.148764     -5.748235      1.304533
  H      -4.934715     -7.403153      1.950032
  H      -2.010685     -3.973879      0.450459
  H      -3.738005     -4.321203      0.268478
  H      -1.656605     -5.630232      2.080280
  H      -2.705946     -6.430896      0.871032
  C      -3.338569     -1.504656      0.325303
  C      -3.050314     -1.886146      1.781581
  C      -1.652617     -1.366144      2.254853
  C      -0.484592     -2.200130      1.814460
  C      -0.142113     -3.353521      2.540601
  C       0.910629     -4.172062      2.140211
  C       1.675084     -3.861297      1.006740
  C       2.818778     -4.755053      0.574549
  C       3.726113     -5.203974      1.699350
  C       4.312110     -4.268416      2.565917
  C       5.173604     -4.677994      3.583865
  C       5.465180     -6.034655      3.757599
  C       4.879295     -6.975476      2.909533
  C       4.014727     -6.560480      1.891861
  C       1.347852     -2.703688      0.290420
  C       0.282209     -1.889009      0.684381
  C      -7.751927     -4.806444      5.350295
  C      -6.971990     -3.985817      4.317522
  C      -7.888120     -3.472851      3.170698
  C      -9.009851     -2.591940      3.644052
  C     -10.329225     -3.063634      3.728292
  C     -11.355532     -2.258181      4.217708
  C     -11.100832     -0.945974      4.641508
  C     -12.217651     -0.082979      5.185438
  C     -12.854821     -0.638982      6.442738
  C     -14.240717     -0.818131      6.529626
  C     -14.828756     -1.321656      7.693641
  C     -14.033645     -1.654864      8.791174
  C     -12.647747     -1.483006      8.714852
  C     -12.065617     -0.982499      7.550648
  C      -9.786846     -0.470384      4.556175
  C      -8.759376     -1.278174      4.064905
  C      -3.155328     -5.616440      7.453612
  C      -2.585875     -4.548752      6.509579
  C      -1.182017     -4.033801      6.953859
  C      -0.039472     -5.005773      6.826992
  C       0.152255     -6.053378      7.742699
  C       1.189681     -6.971255      7.580344
  C       2.077052     -6.876167      6.499483
  C       3.220531     -7.849785      6.346503
  C       4.428800     -7.525569      7.205972
  C       5.134304     -8.546019      7.856115
  C       6.274596     -8.263546      8.613196
  C       6.726625     -6.948281      8.733143
  C       6.026590     -5.920580      8.093990
  C       4.888015     -6.206816      7.340529
  C       1.905058     -5.818519      5.597776
  C       0.871773     -4.896491      5.767556
  H      -4.331177     -1.863775      0.017159
  H      -2.593041     -1.924314     -0.365550
  H      -3.320054     -0.411092      0.212372
  H      -3.780253     -1.339729      2.408680
  H      -1.531928     -0.323320      1.918621
  H      -1.682243     -1.360294      3.356086
  H      -0.732128     -3.609333      3.423456
  H       1.159436     -5.057511      2.730383
  H       3.414244     -4.222612     -0.185606
  H       2.415493     -5.650436      0.072069
  H       4.081899     -3.207500      2.443603
  H       5.617092     -3.935079      4.249725
  H       6.131038     -6.354972      4.560074
  H       5.092435     -8.038252      3.041100
  H       3.557096     -7.301470      1.231670
  H       1.940557     -2.431788     -0.587036
  H       0.051439     -0.988385      0.109450
  H      -7.074942     -5.158170      6.142534
  H      -8.546881     -4.203198      5.810694
  H      -8.228263     -5.684839      4.888095
  H      -6.580346     -3.086886      4.829669
  H      -7.238580     -2.923630      2.470005
  H      -8.302861     -4.336301      2.626297
  H     -10.549938     -4.084313      3.405390
  H     -12.372412     -2.654138      4.279507
  H     -11.820500      0.924403      5.391833
  H     -13.000750      0.041212      4.420230
  H     -14.866988     -0.560258      5.671791
  H     -15.911144     -1.456582      7.740141
  H     -14.489134     -2.049840      9.700900
  H     -12.017480     -1.743625      9.567394
  H     -10.981057     -0.863828      7.492156
  H      -9.567118      0.551185      4.877273
  H      -7.742405     -0.881407      4.004348
  H      -4.184252     -5.863056      7.154263
  H      -2.564263     -6.542800      7.442419
  H      -3.172834     -5.250221      8.491149
  H      -3.241620     -3.660833      6.610655
  H      -0.961041     -3.142875      6.346406
  H      -1.273691     -3.700770      8.001548
  H      -0.516718     -6.148123      8.600672
  H       1.319900     -7.774039      8.310941
  H       3.535088     -7.858926      5.289066
  H       2.883633     -8.870040      6.585729
  H       4.783051     -9.577378      7.767441
  H       6.807195     -9.074056      9.114585
  H       7.614481     -6.723091      9.326548
  H       6.367979     -4.887595      8.187224
  H       4.342571     -5.397808      6.850935
  H       2.595235     -5.708848      4.757080
  H       0.767881     -4.071532      5.060319
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.000069005457
  N      -3.228896     -3.306907      2.089083
  C      -2.914785     -4.261154      1.023114
  C      -2.652364     -5.627621      1.641579
  N      -3.620187     -5.897392      2.745595
  C      -4.956571     -6.331797      2.226624
  C      -6.040565     -6.017273      3.250747
  N      -5.794383     -4.676979      3.800334
  Mo     -3.910858     -4.079234      3.790004
  N      -2.680385     -4.914280      5.112039
  C      -2.084626     -6.176666      4.666675
  C      -3.067248     -6.876690      3.731065
  H      -1.857148     -6.861686      5.500469
  H      -1.121080     -6.009637      4.150203
  H      -3.916151     -7.253700      4.317572
  H      -2.604908     -7.723757      3.191967
  H      -7.017633     -6.096847      2.737981
  H      -6.052392     -6.790960      4.045588
  H      -5.143504     -5.750662      1.312621
  H      -4.930945     -7.404327      1.961552
  H      -2.008009     -3.977043      0.460024
  H      -3.734699     -4.326849      0.277775
  H      -1.653635     -5.628198      2.095863
  H      -2.698544     -6.433516      0.885905
  C      -3.342464     -1.509917      0.328573
  C      -3.052476     -1.887370      1.785615
  C      -1.655202     -1.364439      2.256328
  C      -0.487193     -2.199991      1.818714
  C      -0.145174     -3.351224      2.548334
  C       0.907076     -4.171342      2.150192
  C       1.671262     -3.864703      1.015414
  C       2.813281     -4.761693      0.585225
  C       3.708433     -5.225061      1.714086
  C       4.292237     -4.298409      2.591943
  C       5.139914     -4.719806      3.616516
  C       5.420051     -6.079528      3.785345
  C       4.837494     -7.011269      2.925105
  C       3.986349     -6.584424      1.900806
  C       1.344154     -2.709477      0.295194
  C       0.279043     -1.893012      0.687069
  C      -7.759757     -4.804174      5.346986
  C      -6.972536     -3.983328      4.319884
  C      -7.883347     -3.466089      3.170729
  C      -8.999914     -2.578286      3.643447
  C     -10.323770     -3.038421      3.719653
  C     -11.344241     -2.227581      4.212572
  C     -11.078666     -0.921430      4.648136
  C     -12.188180     -0.052482      5.198644
  C     -12.852097     -0.631539      6.431026
  C     -14.238181     -0.820955      6.483299
  C     -14.848490     -1.350923      7.624034
  C     -14.075704     -1.700529      8.732290
  C     -12.689607     -1.518079      8.690581
  C     -12.085342     -0.991210      7.549659
  C      -9.760302     -0.456839      4.569503
  C      -8.738902     -1.269809      4.074434
  C      -3.155730     -5.607274      7.467943
  C      -2.588741     -4.541015      6.520784
  C      -1.185321     -4.023034      6.963758
  C      -0.042252     -4.995085      6.843605
  C       0.150851     -6.034299      7.768338
  C       1.186922     -6.954852      7.611665
  C       2.071591     -6.870822      6.527682
  C       3.208891     -7.850587      6.377065
  C       4.443295     -7.513495      7.195006
  C       5.214592     -8.536423      7.762057
  C       6.383055     -8.248465      8.471967
  C       6.798643     -6.924744      8.628466
  C       6.033557     -5.895299      8.073127
  C       4.866532     -6.187281      7.365951
  C       1.898504     -5.820666      5.617317
  C       0.866776     -4.896034      5.781285
  H      -4.334849     -1.870913      0.021873
  H      -2.596845     -1.929951     -0.361910
  H      -3.325560     -0.416555      0.213220
  H      -3.783058     -1.340800      2.411773
  H      -1.534232     -0.323119      1.915568
  H      -1.684086     -1.353750      3.357538
  H      -0.735552     -3.604039      3.431831
  H       1.155500     -5.056025      2.741586
  H       3.418314     -4.226244     -0.165206
  H       2.409849     -5.650541      0.071104
  H       4.069776     -3.235445      2.473473
  H       5.580581     -3.984435      4.292476
  H       6.073680     -6.408926      4.594188
  H       5.041988     -8.076160      3.053020
  H       3.530839     -7.318581      1.231565
  H       1.936237     -2.440777     -0.583668
  H       0.048144     -0.994392      0.109097
  H      -7.088363     -5.160933      6.141721
  H      -8.554411     -4.198926      5.805279
  H      -8.237508     -5.679403      4.880220
  H      -6.581271     -3.086408      4.835930
  H      -7.229666     -2.920945      2.470651
  H      -8.302186     -4.327721      2.626444
  H     -10.552483     -4.054759      3.388695
  H     -12.364569     -2.615198      4.269735
  H     -11.774709      0.940779      5.438224
  H     -12.957560      0.107309      4.426033
  H     -14.846993     -0.549742      5.617031
  H     -15.930743     -1.493277      7.643818
  H     -14.548588     -2.116019      9.623817
  H     -12.076827     -1.790925      9.551995
  H     -11.000557     -0.864625      7.517341
  H      -9.532135      0.559784      4.900273
  H      -7.717998     -0.882291      4.020931
  H      -4.183639     -5.858086      7.168660
  H      -2.561632     -6.531715      7.460413
  H      -3.175217     -5.237340      8.504131
  H      -3.245858     -3.653997      6.620282
  H      -0.964262     -3.134689      6.352549
  H      -1.278542     -3.685307      8.009858
  H      -0.517646     -6.122103      8.627435
  H       1.315963     -7.753188      8.347285
  H       3.498860     -7.893065      5.313180
  H       2.874098     -8.862417      6.653099
  H       4.892262     -9.574441      7.645378
  H       6.966598     -9.061500      8.908384
  H       7.708667     -6.695303      9.185535
  H       6.345635     -4.856117      8.195799
  H       4.271680     -5.376525      6.941759
  H       2.585483     -5.720362      4.772944
  H       0.761988     -4.077749      5.066453
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.000125932750
  N      -3.226806     -3.311304      2.106908
  C      -2.908853     -4.268953      1.045301
  C      -2.644888     -5.632490      1.669716
  N      -3.614811     -5.899442      2.772909
  C      -4.949602     -6.336330      2.252765
  C      -6.036614     -6.018615      3.272763
  N      -5.791482     -4.677235      3.820406
  Mo     -3.908981     -4.077433      3.810295
  N      -2.679160     -4.906774      5.137394
  C      -2.082945     -6.170800      4.698173
  C      -3.063333     -6.874662      3.763053
  H      -1.858354     -6.852921      5.535204
  H      -1.117965     -6.006422      4.183884
  H      -3.913111     -7.250009      4.349429
  H      -2.599346     -7.723385      3.228004
  H      -7.012205     -6.098623      2.757136
  H      -6.051320     -6.790348      4.069520
  H      -5.134268     -5.758773      1.335999
  H      -4.922854     -7.409811      1.991678
  H      -2.001780     -3.985629      0.482329
  H      -3.727392     -4.339346      0.298838
  H      -1.647056     -5.629062      2.126110
  H      -2.687533     -6.441600      0.917346
  C      -3.347560     -1.522704      0.338042
  C      -3.056211     -1.892354      1.796932
  C      -1.661245     -1.361995      2.265289
  C      -0.491614     -2.196689      1.830470
  C      -0.146840     -3.343898      2.564575
  C       0.906705     -4.163539      2.168853
  C       1.668707     -3.860896      1.031558
  C       2.809709     -4.760078      0.602522
  C       3.691695     -5.241790      1.734447
  C       4.271014     -4.327433      2.628430
  C       5.101626     -4.764451      3.660297
  C       5.369783     -6.127706      3.819916
  C       4.793889     -7.046926      2.941915
  C       3.959236     -6.604584      1.910571
  C       1.337934     -2.710029      0.305884
  C       0.271916     -1.893867      0.695697
  C      -7.766114     -4.799350      5.355667
  C      -6.971604     -3.981484      4.331634
  C      -7.876332     -3.466196      3.176646
  C      -8.989422     -2.571042      3.643978
  C     -10.316815     -3.021586      3.713888
  C     -11.333402     -2.204357      4.204416
  C     -11.059960     -0.901195      4.643894
  C     -12.164375     -0.024232      5.193258
  C     -12.859539     -0.620308      6.399598
  C     -14.245029     -0.819198      6.411797
  C     -14.881749     -1.370458      7.527859
  C     -14.136311     -1.731804      8.650903
  C     -12.750888     -1.539256      8.649439
  C     -12.120270     -0.991372      7.533060
  C      -9.738051     -0.445710      4.570562
  C      -8.720799     -1.264797      4.077344
  C      -3.155802     -5.588545      7.496438
  C      -2.588003     -4.526935      6.544456
  C      -1.183730     -4.008695      6.985212
  C      -0.041092     -4.981539      6.867911
  C       0.154290     -6.016043      7.797429
  C       1.187924     -6.939608      7.640698
  C       2.067033     -6.863916      6.551414
  C       3.195399     -7.851211      6.394375
  C       4.461634     -7.506685      7.160192
  C       5.305495     -8.532186      7.608342
  C       6.506802     -8.243667      8.259464
  C       6.884109     -6.916608      8.477310
  C       6.047144     -5.885958      8.042629
  C       4.846787     -6.178868      7.392361
  C       1.892904     -5.816919      5.637827
  C       0.864034     -4.889402      5.801852
  H      -4.338951     -1.887737      0.032904
  H      -2.600794     -1.943490     -0.350693
  H      -3.334013     -0.429796      0.217768
  H      -3.789714     -1.346339      2.420168
  H      -1.542602     -0.321977      1.919718
  H      -1.689756     -1.346348      3.366396
  H      -0.736275     -3.594294      3.449320
  H       1.157537     -5.045868      2.762497
  H       3.425090     -4.219675     -0.135928
  H       2.406489     -5.640284      0.073356
  H       4.056506     -3.262107      2.516741
  H       5.537513     -4.039554      4.350452
  H       6.007748     -6.469266      4.636252
  H       4.990104     -8.114228      3.062045
  H       3.507867     -7.329227      1.228142
  H       1.927970     -2.444373     -0.575285
  H       0.038348     -0.998409      0.113968
  H      -7.100741     -5.157171      6.155100
  H      -8.561740     -4.191397      5.808675
  H      -8.243702     -5.673843      4.887303
  H      -6.582566     -3.083873      4.848311
  H      -7.218532     -2.927315      2.475560
  H      -8.297655     -4.328861      2.635826
  H     -10.551481     -4.035550      3.379878
  H     -12.356541     -2.584953      4.257640
  H     -11.736406      0.954935      5.463144
  H     -12.916172      0.168224      4.410700
  H     -14.832340     -0.538164      5.533913
  H     -15.963176     -1.519807      7.516765
  H     -14.629923     -2.163818      9.523131
  H     -12.159635     -1.820568      9.523084
  H     -11.035903     -0.856973      7.531010
  H      -9.503981      0.568663      4.904080
  H      -7.696988     -0.884479      4.027916
  H      -4.183770     -5.839939      7.197815
  H      -2.562458     -6.513480      7.493019
  H      -3.175287     -5.213889      8.530923
  H      -3.243998     -3.638889      6.640489
  H      -0.962373     -3.122622      6.370765
  H      -1.275893     -3.667084      8.030252
  H      -0.511661     -6.099258      8.658990
  H       1.317309     -7.735709      8.378661
  H       3.453189     -7.925689      5.323902
  H       2.863370     -8.853621      6.707024
  H       5.013931     -9.572853      7.443978
  H       7.146971     -9.058988      8.602227
  H       7.820437     -6.686972      8.988838
  H       6.328550     -4.844952      8.214125
  H       4.197109     -5.366622      7.061879
  H       2.576482     -5.722554      4.790154
  H       0.758151     -4.074665      5.083239
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.000173339316
  N      -3.225398     -3.318291      2.120264
  C      -2.903466     -4.279267      1.063182
  C      -2.638379     -5.639742      1.693909
  N      -3.610101     -5.903382      2.796517
  C      -4.943493     -6.342935      2.275985
  C      -6.032965     -6.022065      3.292359
  N      -5.789044     -4.679280      3.837519
  Mo     -3.907544     -4.077268      3.826451
  N      -2.677670     -4.900220      5.158116
  C      -2.081618     -6.166485      4.725925
  C      -3.059982     -6.874166      3.791582
  H      -1.860776     -6.845098      5.566826
  H      -1.114855     -6.005646      4.214140
  H      -3.910618     -7.247687      4.377941
  H      -2.594451     -7.724785      3.260872
  H      -7.007209     -6.102773      2.774244
  H      -6.050236     -6.791626      4.091197
  H      -5.126605     -5.769205      1.356443
  H      -4.915727     -7.417411      2.019042
  H      -1.995761     -3.996724      0.500839
  H      -3.720238     -4.354341      0.315172
  H      -1.641377     -5.632515      2.152187
  H      -2.677943     -6.452237      0.945080
  C      -3.350615     -1.538111      0.342937
  C      -3.060621     -1.899908      1.804099
  C      -1.668848     -1.362261      2.272802
  C      -0.496619     -2.196129      1.843235
  C      -0.147558     -3.337147      2.584525
  C       0.908647     -4.155744      2.193281
  C       1.667749     -3.858961      1.052484
  C       2.809486     -4.758901      0.625854
  C       3.684945     -5.248193      1.759852
  C       4.267950     -4.337358      2.655440
  C       5.090754     -4.779755      3.691051
  C       5.347962     -6.145010      3.852470
  C       4.769395     -7.060441      2.972412
  C       3.942015     -6.612760      1.937386
  C       1.331781     -2.714549      0.318869
  C       0.264167     -1.898931      0.704975
  C      -7.770117     -4.797395      5.364548
  C      -6.971214     -3.982301      4.341642
  C      -7.872345     -3.470971      3.181935
  C      -8.982588     -2.569606      3.644448
  C     -10.312040     -3.013798      3.713769
  C     -11.325467     -2.190903      4.201484
  C     -11.046555     -0.888047      4.638220
  C     -12.146972     -0.003236      5.184125
  C     -12.866242     -0.607831      6.371667
  C     -14.250417     -0.814324      6.352495
  C     -14.907639     -1.377665      7.450560
  C     -14.184325     -1.743221      8.586572
  C     -12.800351     -1.542453      8.616719
  C     -12.149219     -0.982772      7.518186
  C      -9.722529     -0.438532      4.564751
  C      -8.708551     -1.263285      4.074459
  C      -3.160417     -5.569099      7.519693
  C      -2.588068     -4.513591      6.563426
  C      -1.182789     -3.997765      7.004172
  C      -0.041952     -4.972809      6.888802
  C       0.150453     -6.007691      7.818468
  C       1.180230     -6.935584      7.660364
  C       2.058108     -6.863903      6.569724
  C       3.178085     -7.858223      6.406910
  C       4.471065     -7.507469      7.124454
  C       5.377912     -8.527531      7.446931
  C       6.605313     -8.237212      8.044767
  C       6.947368     -6.913973      8.335969
  C       6.048509     -5.890734      8.028043
  C       4.821375     -6.185620      7.428872
  C       1.888304     -5.814974      5.657574
  C       0.863074     -4.883868      5.822449
  H      -4.340776     -1.906493      0.037826
  H      -2.601903     -1.960258     -0.342796
  H      -3.339478     -0.445713      0.217629
  H      -3.798348     -1.354572      2.423035
  H      -1.551885     -0.323488      1.922870
  H      -1.699504     -1.341891      3.373739
  H      -0.735298     -3.583895      3.471316
  H       1.163448     -5.033298      2.792109
  H       3.429648     -4.215865     -0.106708
  H       2.407816     -5.635317      0.089210
  H       4.061778     -3.270663      2.540835
  H       5.529739     -4.058570      4.383067
  H       5.979698     -6.490604      4.671937
  H       4.958375     -8.128894      3.093657
  H       3.488320     -7.334189      1.252952
  H       1.919461     -2.453463     -0.565242
  H       0.026977     -1.008120      0.117647
  H      -7.108839     -5.154737      6.167714
  H      -8.566832     -4.187639      5.813289
  H      -8.247087     -5.672172      4.896007
  H      -6.584743     -3.083000      4.857392
  H      -7.212174     -2.937879      2.478634
  H      -8.295952     -4.335332      2.645627
  H     -10.550972     -4.027372      3.381667
  H     -12.350231     -2.566947      4.255040
  H     -11.708554      0.965464      5.474029
  H     -12.884608      0.211874      4.393935
  H     -14.820214     -0.529408      5.464418
  H     -15.987728     -1.532793      7.415336
  H     -14.694073     -2.184585      9.444727
  H     -12.226634     -1.826466      9.501112
  H     -11.065892     -0.841614      7.539909
  H      -9.484389      0.575656      4.895913
  H      -7.683049     -0.887598      4.024577
  H      -4.188994     -5.817950      7.220973
  H      -2.570746     -6.496418      7.520643
  H      -3.179520     -5.189988      8.552565
  H      -3.241332     -3.623194      6.654559
  H      -0.959170     -3.113078      6.388511
  H      -1.274410     -3.654279      8.048722
  H      -0.515632     -6.088938      8.680133
  H       1.306391     -7.732970      8.397490
  H       3.406827     -7.961472      5.332182
  H       2.849292     -8.851287      6.752098
  H       5.114759     -9.565182      7.225206
  H       7.294683     -9.048035      8.288488
  H       7.905052     -6.683161      8.805708
  H       6.301970     -4.853617      8.256833
  H       4.125340     -5.378228      7.194820
  H       2.572794     -5.722954      4.810382
  H       0.759467     -4.069464      5.103161
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.000269286295
  N      -3.220745     -3.326525      2.127273
  C      -2.893956     -4.291907      1.076171
  C      -2.631261     -5.649333      1.714734
  N      -3.606260     -5.906868      2.816046
  C      -4.938318     -6.347770      2.294712
  C      -6.030536     -6.021799      3.306372
  N      -5.787066     -4.677337      3.848280
  Mo     -3.905631     -4.075021      3.836284
  N      -2.676777     -4.890816      5.173466
  C      -2.083714     -6.161795      4.751986
  C      -3.060072     -6.872495      3.817975
  H      -1.871120     -6.835674      5.598790
  H      -1.113351     -6.008219      4.245164
  H      -3.912816     -7.242379      4.403656
  H      -2.593513     -7.726375      3.293339
  H      -7.002953     -6.102368      2.784763
  H      -6.052206     -6.788715      4.107683
  H      -5.118521     -5.778389      1.371784
  H      -4.910814     -7.423467      2.042731
  H      -1.983822     -4.011773      0.516579
  H      -3.707227     -4.370874      0.324646
  H      -1.635455     -5.639989      2.175635
  H      -2.668813     -6.465753      0.970139
  C      -3.340963     -1.555002      0.340532
  C      -3.058244     -1.909142      1.805006
  C      -1.670485     -1.366741      2.279169
  C      -0.495582     -2.200724      1.856809
  C      -0.142854     -3.334771      2.606476
  C       0.916912     -4.152358      2.221602
  C       1.673765     -3.862635      1.077544
  C       2.817882     -4.762125      0.654812
  C       3.695872     -5.244999      1.789936
  C       4.292705     -4.326637      2.668942
  C       5.118145     -4.761422      3.705434
  C       5.364698     -6.126608      3.884293
  C       4.772219     -7.049319      3.021344
  C       3.941967     -6.609297      1.985284
  C       1.332622     -2.725708      0.334365
  C       0.263366     -1.910274      0.715329
  C      -7.769791     -4.792286      5.372382
  C      -6.971262     -3.980098      4.346827
  C      -7.872659     -3.476475      3.183782
  C      -8.982926     -2.573121      3.642836
  C     -10.310989     -3.019565      3.721693
  C     -11.324297     -2.194735      4.206371
  C     -11.046776     -0.887264      4.629686
  C     -12.147005      0.002225      5.169088
  C     -12.876410     -0.600551      6.351322
  C     -14.258920     -0.815990      6.316684
  C     -14.925068     -1.380191      7.408869
  C     -14.212580     -1.737174      8.554373
  C     -12.830472     -1.526803      8.600320
  C     -12.170256     -0.966573      7.507476
  C      -9.723999     -0.435326      4.546576
  C      -8.710126     -1.262215      4.059805
  C      -3.176671     -5.539656      7.537040
  C      -2.590653     -4.495185      6.576538
  C      -1.183065     -3.988318      7.020256
  C      -0.047486     -4.969514      6.906251
  C       0.133289     -6.012166      7.829488
  C       1.156231     -6.947241      7.668005
  C       2.038334     -6.875097      6.580705
  C       3.149341     -7.877092      6.411337
  C       4.464442     -7.518925      7.083053
  C       5.424016     -8.523870      7.280918
  C       6.670097     -8.229039      7.833924
  C       6.979746     -6.917049      8.205699
  C       6.029512     -5.911500      8.022641
  C       4.782453     -6.210997      7.466137
  C       1.882054     -5.816641      5.677237
  C       0.863201     -4.879358      5.844827
  H      -4.329807     -1.924397      0.032383
  H      -2.589197     -1.980727     -0.339550
  H      -3.329173     -0.463234      0.209691
  H      -3.801659     -1.363210      2.416760
  H      -1.552717     -0.328664      1.927358
  H      -1.707068     -1.344008      3.379838
  H      -0.729417     -3.577509      3.495014
  H       1.175808     -5.023862      2.827304
  H       3.436132     -4.219677     -0.079843
  H       2.418586     -5.640870      0.120351
  H       4.095899     -3.259976      2.537876
  H       5.569865     -4.035373      4.383990
  H       6.000072     -6.466100      4.703425
  H       4.954431     -8.117360      3.155806
  H       3.477775     -7.335827      1.313170
  H       1.918774     -2.469979     -0.552327
  H       0.023293     -1.024411      0.121773
  H      -7.109096     -5.145606      6.178058
  H      -8.568110     -4.182314      5.818072
  H      -8.244854     -5.669674      4.906722
  H      -6.587967     -3.077232      4.858798
  H      -7.213343     -2.946911      2.477045
  H      -8.296746     -4.343914      2.652935
  H     -10.549115     -4.036356      3.399104
  H     -12.347932     -2.572607      4.267422
  H     -11.706016      0.968819      5.462040
  H     -12.878233      0.221853      4.374190
  H     -14.819860     -0.537429      5.421059
  H     -16.003640     -1.542513      7.361807
  H     -14.729459     -2.179230      9.407904
  H     -12.265526     -1.803687      9.492580
  H     -11.088329     -0.817071      7.540971
  H      -9.487277      0.582726      4.866664
  H      -7.685857     -0.884399      4.000923
  H      -4.207268     -5.778087      7.236629
  H      -2.598242     -6.474076      7.543227
  H      -3.193775     -5.155824      8.568197
  H      -3.236326     -3.598635      6.658935
  H      -0.952622     -3.105140      6.404886
  H      -1.273624     -3.643844      8.064667
  H      -0.536613     -6.094478      8.688083
  H       1.273595     -7.750694      8.399982
  H       3.351085     -8.006169      5.334128
  H       2.823575     -8.860830      6.785859
  H       5.187411     -9.552142      6.994709
  H       7.401402     -9.026754      7.978450
  H       7.953569     -6.682897      8.639174
  H       6.257471     -4.884053      8.313184
  H       4.047687     -5.416166      7.325516
  H       2.573633     -5.722454      4.835921
  H       0.768434     -4.059577      5.130452
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.000423597652
  N      -3.217065     -3.339706      2.145594
  C      -2.887809     -4.307729      1.097959
  C      -2.629403     -5.664144      1.740727
  N      -3.607132     -5.916943      2.840574
  C      -4.938989     -6.356716      2.318359
  C      -6.032407     -6.026524      3.327289
  N      -5.787971     -4.681109      3.867059
  Mo     -3.905326     -4.081552      3.855509
  N      -2.677630     -4.894644      5.195229
  C      -2.088731     -6.169818      4.780694
  C      -3.064944     -6.880296      3.846533
  H      -1.883517     -6.841146      5.631316
  H      -1.115393     -6.022628      4.277726
  H      -3.919602     -7.246870      4.431505
  H      -2.598898     -7.736781      3.325586
  H      -7.003590     -6.106055      2.803388
  H      -6.057789     -6.791819      4.129993
  H      -5.116695     -5.789550      1.393561
  H      -4.913199     -7.433141      2.069154
  H      -1.975105     -4.030127      0.541284
  H      -3.698275     -4.387255      0.343423
  H      -1.634418     -5.655689      2.203482
  H      -2.667291     -6.482431      0.998195
  C      -3.330458     -1.571253      0.355146
  C      -3.053148     -1.922949      1.821223
  C      -1.667486     -1.380219      2.300622
  C      -0.490404     -2.211747      1.878974
  C      -0.133744     -3.343998      2.629280
  C       0.929641     -4.157760      2.245404
  C       1.685718     -3.865674      1.101673
  C       2.835797     -4.757855      0.679666
  C       3.718000     -5.232950      1.814408
  C       4.323278     -4.308286      2.680862
  C       5.156571     -4.735622      3.714051
  C       5.402515     -6.099613      3.902698
  C       4.799183     -7.028734      3.054184
  C       3.961380     -6.596202      2.021127
  C       1.340120     -2.730612      0.357349
  C       0.267958     -1.919048      0.737539
  C      -7.772130     -4.790631      5.389347
  C      -6.973138     -3.982011      4.361260
  C      -7.872916     -3.482684      3.194998
  C      -8.983598     -2.576851      3.648162
  C     -10.310471     -3.025393      3.734540
  C     -11.325020     -2.197170      4.210755
  C     -11.050094     -0.883982      4.617502
  C     -12.152829      0.012240      5.140747
  C     -12.898576     -0.580898      6.317492
  C     -14.279326     -0.803779      6.261700
  C     -14.961302     -1.358970      7.348696
  C     -14.266757     -1.699123      8.510183
  C     -12.886665     -1.481213      8.577362
  C     -12.210529     -0.930062      7.489636
  C      -9.728134     -0.430483      4.528503
  C      -8.712988     -1.260906      4.050558
  C      -3.189606     -5.529009      7.560085
  C      -2.592403     -4.493267      6.596759
  C      -1.182414     -3.994591      7.042086
  C      -0.052113     -4.981790      6.926591
  C       0.118733     -6.032740      7.842010
  C       1.135423     -6.973989      7.675346
  C       2.020755     -6.899631      6.591126
  C       3.126269     -7.905897      6.414695
  C       4.461758     -7.530490      7.034311
  C       5.472087     -8.503236      7.106931
  C       6.735096     -8.190526      7.607405
  C       7.012350     -6.893178      8.051706
  C       6.012819     -5.921836      7.993230
  C       4.747656     -6.239199      7.488162
  C       1.875596     -5.831760      5.696474
  C       0.863302     -4.888622      5.869136
  H      -4.319096     -1.939521      0.044953
  H      -2.577657     -2.000085     -0.321803
  H      -3.316376     -0.479817      0.221891
  H      -3.799365     -1.376208      2.428975
  H      -1.549769     -0.340930      1.952453
  H      -1.707650     -1.361172      3.401249
  H      -0.719609     -3.589107      3.517685
  H       1.192931     -5.026999      2.852462
  H       3.450068     -4.211450     -0.055415
  H       2.441848     -5.639337      0.145943
  H       4.128562     -3.242417      2.540053
  H       5.616826     -4.004987      4.381883
  H       6.045564     -6.433245      4.718011
  H       4.980353     -8.096041      3.196550
  H       3.489888     -7.327489      1.359349
  H       1.926091     -2.472678     -0.528832
  H       0.025345     -1.033813      0.144041
  H      -7.111298     -5.140038      6.196638
  H      -8.571386     -4.180063      5.832529
  H      -8.245795     -5.670381      4.926763
  H      -6.591181     -3.076839      4.869995
  H      -7.212377     -2.956248      2.487176
  H      -8.297210     -4.351633      2.666973
  H     -10.546832     -4.046335      3.423977
  H     -12.347824     -2.576354      4.277174
  H     -11.711942      0.979168      5.432583
  H     -12.874038      0.229935      4.336215
  H     -14.825957     -0.538301      5.353377
  H     -16.038108     -1.527359      7.285201
  H     -14.796062     -2.134068      9.359751
  H     -12.335841     -1.744890      9.482349
  H     -11.130227     -0.773695      7.540094
  H      -9.493481      0.591836      4.836263
  H      -7.689518     -0.881834      3.985865
  H      -4.222307     -5.757572      7.259067
  H      -2.621221     -6.469569      7.568560
  H      -3.203385     -5.142690      8.590328
  H      -3.231099     -3.591199      6.672996
  H      -0.946462     -3.112430      6.427304
  H      -1.270687     -3.649957      8.086617
  H      -0.553429     -6.116914      8.698593
  H       1.245685     -7.783699      8.401518
  H       3.297370     -8.062353      5.335692
  H       2.811120     -8.880263      6.821596
  H       5.262185     -9.518826      6.760729
  H       7.506718     -8.961623      7.652935
  H       8.000367     -6.645222      8.443355
  H       6.215090     -4.906558      8.339978
  H       3.975591     -5.469319      7.439763
  H       2.572476     -5.734343      4.859685
  H       0.776531     -4.061940      5.161617
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.000600438192
  N      -3.212877     -3.355046      2.166549
  C      -2.881837     -4.325744      1.122208
  C      -2.628958     -5.681593      1.768768
  N      -3.609240     -5.929109      2.867282
  C      -4.941388     -6.367018      2.344703
  C      -6.035264     -6.032202      3.351541
  N      -5.789314     -4.685700      3.888699
  Mo     -3.904850     -4.090103      3.877168
  N      -2.677808     -4.900967      5.218416
  C      -2.094353     -6.181004      4.811042
  C      -3.071277     -6.890431      3.877065
  H      -1.897334     -6.849689      5.665640
  H      -1.117879     -6.041173      4.311991
  H      -3.927857     -7.253181      4.461587
  H      -2.606463     -7.749835      3.359694
  H      -7.005405     -6.110584      2.825802
  H      -6.064239     -6.795768      4.155694
  H      -5.116820     -5.801893      1.418218
  H      -4.918064     -7.444160      2.098162
  H      -1.966217     -4.051248      0.568758
  H      -3.689423     -4.404891      0.364514
  H      -1.634618     -5.675205      2.233010
  H      -2.668399     -6.501466      1.028040
  C      -3.317046     -1.588510      0.373441
  C      -3.045866     -1.938950      1.840933
  C      -1.662095     -1.397410      2.326670
  C      -0.482691     -2.225381      1.903899
  C      -0.121426     -3.357086      2.652671
  C       0.946032     -4.165701      2.268284
  C       1.701519     -3.868182      1.125895
  C       2.859359     -4.749917      0.703778
  C       3.748709     -5.213132      1.837186
  C       4.361511     -4.279993      2.688877
  C       5.207245     -4.696715      3.716205
  C       5.457912     -6.058439      3.914557
  C       4.843540     -6.996237      3.083524
  C       3.993844     -6.574382      2.055941
  C       1.351064     -2.733550      0.382785
  C       0.275305     -1.927454      0.763448
  C      -7.773148     -4.788722      5.411582
  C      -6.975238     -3.984473      4.379144
  C      -7.874098     -3.490460      3.209776
  C      -8.986593     -2.583379      3.655831
  C     -10.310975     -3.037114      3.753072
  C     -11.328609     -2.206230      4.217876
  C     -11.059582     -0.885021      4.601715
  C     -12.167445      0.017327      5.103198
  C     -12.927216     -0.559465      6.278975
  C     -14.306192     -0.789409      6.205842
  C     -15.002793     -1.327751      7.291983
  C     -14.325026     -1.643579      8.470094
  C     -12.946992     -1.418709      8.554618
  C     -12.256118     -0.884394      7.467712
  C      -9.739625     -0.427146      4.504370
  C      -8.721307     -1.260400      4.038265
  C      -3.202640     -5.519118      7.584623
  C      -2.592374     -4.493601      6.618259
  C      -1.179238     -4.005161      7.064786
  C      -0.055531     -4.999705      6.946131
  C       0.103350     -6.061508      7.850804
  C       1.112805     -7.009533      7.677090
  C       2.002438     -6.930951      6.597136
  C       3.103031     -7.940917      6.412348
  C       4.455580     -7.547210      6.980529
  C       5.506614     -8.478551      6.929037
  C       6.782400     -8.145364      7.379471
  C       7.033037     -6.869243      7.897176
  C       5.994284     -5.941140      7.961500
  C       4.715083     -6.278991      7.505767
  C       1.870449     -5.851261      5.714098
  C       0.865850     -4.901539      5.893823
  H      -4.305789     -1.954612      0.060974
  H      -2.563624     -2.021019     -0.300449
  H      -3.299532     -0.497385      0.238292
  H      -3.794503     -1.391026      2.444792
  H      -1.544597     -0.356090      1.984659
  H      -1.705912     -1.384747      3.427281
  H      -0.706501     -3.606750      3.540451
  H       1.214469     -5.033342      2.875424
  H       3.467088     -4.198638     -0.033129
  H       2.472210     -5.635779      0.172613
  H       4.165177     -3.215700      2.538210
  H       5.675739     -3.959611      4.371123
  H       6.112615     -6.383856      4.723588
  H       5.027124     -8.062188      3.233970
  H       3.515353     -7.312250      1.406702
  H       1.937182     -2.470879     -0.501919
  H       0.029899     -1.041629      0.171915
  H      -7.110584     -5.132486      6.219842
  H      -8.573292     -4.177796      5.852619
  H      -8.245110     -5.671846      4.953793
  H      -6.594374     -3.076399      4.883245
  H      -7.212735     -2.966568      2.501001
  H      -8.297575     -4.361320      2.684504
  H     -10.543099     -4.063963      3.459188
  H     -12.349593     -2.588909      4.291808
  H     -11.730456      0.988652      5.386029
  H     -12.879838      0.223826      4.287940
  H     -14.839396     -0.543054      5.284275
  H     -16.077787     -1.502053      7.214958
  H     -14.865803     -2.065301      9.319112
  H     -12.409314     -1.663515      9.472701
  H     -11.177567     -0.721397      7.532484
  H      -9.509546      0.601159      4.795168
  H      -7.699656     -0.877859      3.965467
  H      -4.238089     -5.735051      7.283513
  H      -2.646832     -6.467155      7.594561
  H      -3.211312     -5.130741      8.614099
  H      -3.222371     -3.584852      6.687881
  H      -0.936954     -3.124064      6.450895
  H      -1.263997     -3.660736      8.109617
  H      -0.571404     -6.148797      8.704936
  H       1.214882     -7.827119      8.395614
  H       3.244183     -8.121939      5.332706
  H       2.800184     -8.906424      6.848613
  H       5.318570     -9.475379      6.521115
  H       7.586493     -8.882094      7.326991
  H       8.031931     -6.605369      8.248778
  H       6.175374     -4.943035      8.365033
  H       3.912930     -5.540349      7.547429
  H       2.573729     -5.748889      4.882972
  H       0.788795     -4.065657      5.195879
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.000688050537
  N      -3.207475     -3.380201      2.182270
  C      -2.874782     -4.354439      1.141837
  C      -2.633471     -5.710607      1.792300
  N      -3.620019     -5.950969      2.886108
  C      -4.952189     -6.383414      2.358816
  C      -6.047937     -6.042347      3.361417
  N      -5.799216     -4.695207      3.895891
  Mo     -3.911206     -4.108344      3.890792
  N      -2.691014     -4.920705      5.236547
  C      -2.113869     -6.206216      4.836557
  C      -3.090703     -6.912284      3.900128
  H      -1.927474     -6.872987      5.694946
  H      -1.133143     -6.074553      4.343436
  H      -3.951166     -7.270151      4.481912
  H      -2.627713     -7.775037      3.386580
  H      -7.016380     -6.118694      2.832376
  H      -6.082672     -6.804061      4.167037
  H      -5.121597     -5.818684      1.431037
  H      -4.933199     -7.461026      2.113863
  H      -1.953832     -4.085486      0.594491
  H      -3.677604     -4.430456      0.378811
  H      -1.641545     -5.709643      2.261433
  H      -2.674858     -6.531372      1.052591
  C      -3.292156     -1.614587      0.387126
  C      -3.030298     -1.965554      1.856103
  C      -1.646600     -1.431637      2.350172
  C      -0.465757     -2.258163      1.927578
  C      -0.105323     -3.391673      2.674025
  C       0.967477     -4.195223      2.293644
  C       1.730733     -3.889610      1.158887
  C       2.904039     -4.756916      0.749062
  C       3.804843     -5.173533      1.891059
  C       4.419037     -4.206910      2.702908
  C       5.277801     -4.580871      3.735923
  C       5.539586     -5.932632      3.981676
  C       4.921583     -6.903537      3.192314
  C       4.059505     -6.524632      2.158314
  C       1.380472     -2.753808      0.417153
  C       0.298699     -1.953430      0.793119
  C      -7.778978     -4.791312      5.424376
  C      -6.983929     -3.991285      4.386544
  C      -7.883242     -3.499042      3.216989
  C      -8.996592     -2.591166      3.658798
  C     -10.317491     -3.051063      3.774468
  C     -11.337007     -2.217267      4.229829
  C     -11.073553     -0.887054      4.585584
  C     -12.185655      0.021025      5.066223
  C     -12.947729     -0.529520      6.252898
  C     -14.327021     -0.759364      6.180777
  C     -15.028483     -1.268557      7.277703
  C     -14.355435     -1.555122      8.466000
  C     -12.977246     -1.331052      8.549301
  C     -12.281491     -0.825600      7.451681
  C      -9.756531     -0.424228      4.473275
  C      -8.736279     -1.260499      4.016942
  C      -3.231699     -5.528129      7.601715
  C      -2.607580     -4.510481      6.635831
  C      -1.192004     -4.032758      7.085976
  C      -0.074440     -5.033267      6.957528
  C       0.071835     -6.114311      7.840699
  C       1.075936     -7.065911      7.652326
  C       1.972433     -6.970595      6.580053
  C       3.072750     -7.978440      6.379603
  C       4.439820     -7.562394      6.895041
  C       5.519365     -8.448267      6.736099
  C       6.803888     -8.092177      7.140903
  C       7.035093     -6.838950      7.720713
  C       5.968284     -5.958295      7.894122
  C       4.679672     -6.318985      7.483922
  C       1.853820     -5.870899      5.719362
  C       0.854833     -4.918813      5.913218
  H      -4.282052     -1.974819      0.071425
  H      -2.539151     -2.054023     -0.282769
  H      -3.266467     -0.523907      0.250160
  H      -3.778860     -1.412927      2.455847
  H      -1.526096     -0.387979      2.016512
  H      -1.695752     -1.427208      3.450668
  H      -0.694591     -3.646798      3.557572
  H       1.237139     -5.061893      2.901552
  H       3.498165     -4.208459     -0.000673
  H       2.532918     -5.662059      0.239807
  H       4.215127     -3.149871      2.515319
  H       5.748895     -3.817072      4.357635
  H       6.206173     -6.225049      4.793577
  H       5.112417     -7.962324      3.380217
  H       3.578974     -7.288833      1.541950
  H       1.972554     -2.484365     -0.461511
  H       0.054836     -1.065582      0.203908
  H      -7.112212     -5.129988      6.231236
  H      -8.578552     -4.179934      5.865724
  H      -8.250527     -5.677415      4.972050
  H      -6.601338     -3.081635      4.886336
  H      -7.221330     -2.975969      2.508250
  H      -8.306622     -4.370100      2.692084
  H     -10.545365     -4.084813      3.502157
  H     -12.355432     -2.603926      4.317123
  H     -11.754650      1.001405      5.326048
  H     -12.897097      0.204215      4.244490
  H     -14.856375     -0.536415      5.251054
  H     -16.103483     -1.443142      7.201291
  H     -14.899983     -1.953876      9.323662
  H     -12.443026     -1.553646      9.475020
  H     -11.203067     -0.662092      7.516990
  H      -9.530562      0.610451      4.744020
  H      -7.716915     -0.874428      3.931622
  H      -4.269449     -5.730850      7.299308
  H      -2.688201     -6.483261      7.611092
  H      -3.236030     -5.140469      8.631440
  H      -3.229407     -3.595545      6.700108
  H      -0.944285     -3.149907      6.476772
  H      -1.273714     -3.693426      8.132600
  H      -0.606579     -6.213607      8.690516
  H       1.169782     -7.898095      8.355055
  H       3.181189     -8.176704      5.299253
  H       2.789575     -8.938542      6.840282
  H       5.347273     -9.423683      6.273086
  H       7.631351     -8.790800      7.001762
  H       8.041375     -6.557073      8.035322
  H       6.133776     -4.978903      8.347188
  H       3.855737     -5.614507      7.605248
  H       2.564892     -5.753310      4.896785
  H       0.787107     -4.067216      5.233632
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.000769821791
  N      -3.215130     -3.387844      2.179137
  C      -2.886151     -4.359147      1.134738
  C      -2.648145     -5.718302      1.780066
  N      -3.634673     -5.961322      2.872713
  C      -4.968250     -6.388788      2.344294
  C      -6.062260     -6.049768      3.349621
  N      -5.810322     -4.705146      3.888178
  Mo     -3.920875     -4.122558      3.884534
  N      -2.700114     -4.942044      5.225614
  C      -2.125963     -6.227330      4.820022
  C      -3.105974     -6.927912      3.882279
  H      -1.939161     -6.897267      5.675879
  H      -1.145820     -6.095983      4.325270
  H      -3.966348     -7.286126      4.463980
  H      -2.645848     -7.789839      3.364830
  H      -7.031823     -6.122951      2.821869
  H      -6.097029     -6.814277      4.152622
  H      -5.137490     -5.819559      1.419372
  H      -4.951738     -7.465319      2.094553
  H      -1.964750     -4.090589      0.587792
  H      -3.689572     -4.430386      0.371968
  H      -1.657128     -5.721616      2.250527
  H      -2.690809     -6.535787      1.036694
  C      -3.294959     -1.615898      0.389890
  C      -3.034931     -1.972196      1.857745
  C      -1.650340     -1.443865      2.354500
  C      -0.469220     -2.268298      1.928681
  C      -0.114196     -3.409332      2.666464
  C       0.957813     -4.211769      2.283152
  C       1.728573     -3.896499      1.155849
  C       2.906259     -4.760634      0.751093
  C       3.804809     -5.161450      1.900370
  C       4.420334     -4.182931      2.696530
  C       5.271998     -4.541941      3.740792
  C       5.523230     -5.890226      4.014613
  C       4.905444     -6.872299      3.239548
  C       4.051799     -6.508433      2.193039
  C       1.385405     -2.752154      0.424299
  C       0.301824     -1.953955      0.801462
  C      -7.787255     -4.802588      5.421112
  C      -6.991886     -4.000576      4.385308
  C      -7.891249     -3.500040      3.219514
  C      -9.000705     -2.589267      3.664647
  C     -10.322616     -3.044986      3.786355
  C     -11.338058     -2.206490      4.242306
  C     -11.069166     -0.875874      4.593091
  C     -12.177463      0.037727      5.071789
  C     -12.945914     -0.508559      6.256014
  C     -14.326659     -0.728217      6.181786
  C     -15.033740     -1.232115      7.277574
  C     -14.364824     -1.523743      8.467044
  C     -12.985096     -1.310315      8.552288
  C     -12.283886     -0.810053      7.455775
  C      -9.751047     -0.417924      4.476351
  C      -8.734989     -1.258708      4.018884
  C      -3.225662     -5.552533      7.593406
  C      -2.605917     -4.534967      6.624718
  C      -1.186797     -4.059232      7.066409
  C      -0.070024     -5.061045      6.937438
  C       0.076389     -6.139891      7.822658
  C       1.087505     -7.086186      7.642718
  C       1.992425     -6.986100      6.578474
  C       3.102865     -7.985810      6.391308
  C       4.469516     -7.554202      6.898087
  C       5.559196     -8.423303      6.722764
  C       6.840949     -8.058268      7.129689
  C       7.058600     -6.812446      7.729423
  C       5.981452     -5.947641      7.919744
  C       4.696477     -6.316770      7.506971
  C       1.871023     -5.889913      5.713058
  C       0.863102     -4.945451      5.896110
  H      -4.285436     -1.972908      0.072317
  H      -2.542363     -2.054993     -0.280728
  H      -3.266389     -0.524825      0.256687
  H      -3.781651     -1.419195      2.459214
  H      -1.528304     -0.398265      2.027355
  H      -1.699995     -1.445926      3.455038
  H      -0.707204     -3.669883      3.545920
  H       1.222333     -5.084289      2.885026
  H       3.498154     -4.215137     -0.002252
  H       2.542513     -5.673462      0.250174
  H       4.221056     -3.128314      2.491239
  H       5.742766     -3.768262      4.350454
  H       6.183335     -6.171472      4.835920
  H       5.086965     -7.927995      3.451384
  H       3.569737     -7.281881      1.589606
  H       1.982678     -2.475192     -0.448448
  H       0.061692     -1.060891      0.218636
  H      -7.120057     -5.146343      6.225316
  H      -8.584087     -4.190271      5.866078
  H      -8.262152     -5.685632      4.966334
  H      -6.604987     -3.094302      4.888078
  H      -7.227715     -2.976155      2.512787
  H      -8.317436     -4.367462      2.690520
  H     -10.554524     -4.078933      3.518216
  H     -12.357399     -2.589608      4.334206
  H     -11.741594      1.015549      5.333191
  H     -12.885805      0.224980      4.248055
  H     -14.852974     -0.501533      5.251211
  H     -16.109896     -1.398467      7.199354
  H     -14.913672     -1.917988      9.324034
  H     -12.453836     -1.537213      9.478695
  H     -11.204264     -0.655371      7.523307
  H      -9.520460      0.616474      4.744350
  H      -7.714592     -0.876159      3.930322
  H      -4.266069     -5.752515      7.298785
  H      -2.683894     -6.508723      7.597799
  H      -3.221602     -5.166032      8.623593
  H      -3.226230     -3.619168      6.694383
  H      -0.940284     -3.177695      6.454981
  H      -1.265645     -3.717712      8.112498
  H      -0.605047     -6.240140      8.669957
  H       1.181205     -7.916678      8.347501
  H       3.209087     -8.201081      5.314115
  H       2.829882     -8.940833      6.868845
  H       5.397370     -9.393412      6.245139
  H       7.676464     -8.744252      6.976629
  H       8.062267     -6.523316      8.045778
  H       6.136596     -4.974021      8.388745
  H       3.864537     -5.624333      7.642819
  H       2.586899     -5.767922      4.895546
  H       0.793020     -4.097363      5.212445
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.000866452489
  N      -3.227863     -3.402548      2.180189
  C      -2.902600     -4.369878      1.130798
  C      -2.663680     -5.731615      1.770276
  N      -3.647497     -5.978772      2.864267
  C      -4.983512     -6.403067      2.338257
  C      -6.073884     -6.068218      3.349313
  N      -5.820098     -4.725485      3.891303
  Mo     -3.929358     -4.145038      3.883965
  N      -2.700566     -4.967980      5.214940
  C      -2.130870     -6.254099      4.804449
  C      -3.116361     -6.949751      3.868536
  H      -1.941985     -6.925271      5.658879
  H      -1.152355     -6.124035      4.305516
  H      -3.975175     -7.308199      4.452336
  H      -2.660173     -7.811165      3.346791
  H      -7.045543     -6.140239      2.825166
  H      -6.105496     -6.835633      4.149637
  H      -5.156062     -5.829085      1.417021
  H      -4.968645     -7.478378      2.083135
  H      -1.982317     -4.099296      0.582798
  H      -3.707885     -4.437991      0.369757
  H      -1.671639     -5.737404      2.238861
  H      -2.708493     -6.545723      1.023151
  C      -3.308034     -1.625785      0.396458
  C      -3.050087     -1.985288      1.863610
  C      -1.667320     -1.457409      2.364062
  C      -0.482485     -2.274206      1.935046
  C      -0.125588     -3.420875      2.664446
  C       0.949426     -4.216492      2.276839
  C       1.721862     -3.888932      1.153814
  C       2.907060     -4.742792      0.750974
  C       3.814887     -5.114812      1.901777
  C       4.427798     -4.117232      2.675148
  C       5.287070     -4.450727      3.721698
  C       5.545779     -5.791903      4.022078
  C       4.930547     -6.792364      3.269395
  C       4.071412     -6.454198      2.218774
  C       1.377229     -2.739592      0.431749
  C       0.289983     -1.947907      0.812822
  C      -7.791682     -4.823166      5.432293
  C      -6.999047     -4.020446      4.395317
  C      -7.899349     -3.514383      3.232772
  C      -9.003942     -2.597312      3.676310
  C     -10.325726     -3.049078      3.815424
  C     -11.336169     -2.201571      4.265808
  C     -11.062337     -0.865839      4.593674
  C     -12.167068      0.057896      5.060474
  C     -12.948492     -0.472052      6.243284
  C     -14.330965     -0.678221      6.161794
  C     -15.050774     -1.165218      7.256911
  C     -14.393018     -1.453684      8.453430
  C     -13.011654     -1.254370      8.545821
  C     -12.297870     -0.770850      7.449890
  C      -9.744242     -0.412833      4.462213
  C      -8.733191     -1.262588      4.009810
  C      -3.213225     -5.571152      7.586911
  C      -2.590993     -4.560695      6.612366
  C      -1.165565     -4.094456      7.043836
  C      -0.055841     -5.105868      6.922342
  C       0.076453     -6.180146      7.814029
  C       1.087080     -7.130351      7.651738
  C       2.007098     -7.037628      6.601345
  C       3.118094     -8.042334      6.440341
  C       4.488872     -7.582637      6.909560
  C       5.601911     -8.402947      6.665695
  C       6.881528     -8.012359      7.057062
  C       7.072144     -6.789626      7.710742
  C       5.971189     -5.972693      7.968204
  C       4.689825     -6.366639      7.569926
  C       1.898879     -5.946273      5.726115
  C       0.889169     -4.999878      5.889156
  H      -4.298097     -1.982115      0.076839
  H      -2.554475     -2.063677     -0.273907
  H      -3.278764     -0.534430      0.265991
  H      -3.797340     -1.433895      2.465825
  H      -1.549321     -0.409142      2.043769
  H      -1.717735     -1.467024      3.464651
  H      -0.718507     -3.689186      3.541922
  H       1.214158     -5.093143      2.873322
  H       3.486892     -4.200886     -0.013944
  H       2.552411     -5.668691      0.267828
  H       4.220080     -3.067519      2.453596
  H       5.755594     -3.661148      4.312543
  H       6.211454     -6.054270      4.845048
  H       5.115070     -7.842374      3.505625
  H       3.590531     -7.242075      1.633658
  H       1.975219     -2.454131     -0.437733
  H       0.046974     -1.051906      0.235646
  H      -7.121478     -5.167649      6.233405
  H      -8.586782     -4.210875      5.880315
  H      -8.268141     -5.705693      4.978236
  H      -6.607915     -3.116071      4.898188
  H      -7.233613     -2.992387      2.526748
  H      -8.328883     -4.379127      2.701969
  H     -10.561713     -4.086605      3.565205
  H     -12.355547     -2.581112      4.371089
  H     -11.726524      1.034975      5.316911
  H     -12.868583      0.243150      4.230281
  H     -14.848739     -0.454491      5.225699
  H     -16.128087     -1.320822      7.172789
  H     -14.951693     -1.834224      9.310259
  H     -12.488761     -1.479331      9.477472
  H     -11.217047     -0.627915      7.524341
  H      -9.509049      0.624685      4.713794
  H      -7.712711     -0.883303      3.909018
  H      -4.258664     -5.759170      7.302746
  H      -2.682187     -6.533449      7.585982
  H      -3.194854     -5.185061      8.617165
  H      -3.203868     -3.639746      6.683887
  H      -0.913768     -3.218711      6.426533
  H      -1.240592     -3.745303      8.087579
  H      -0.613795     -6.273043      8.654937
  H       1.168458     -7.958007      8.361483
  H       3.207392     -8.309027      5.372991
  H       2.856149     -8.974271      6.967306
  H       5.459798     -9.354326      6.146028
  H       7.735954     -8.659381      6.849173
  H       8.073570     -6.479901      8.014423
  H       6.105757     -5.016679      8.478045
  H       3.837940     -5.710669      7.755812
  H       2.625733     -5.828989      4.917452
  H       0.827520     -4.156823      5.197975
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.000913305140
  N      -3.233049     -3.399982      2.183864
  C      -2.903208     -4.365579      1.133746
  C      -2.658819     -5.726766      1.771928
  N      -3.643157     -5.978747      2.865428
  C      -4.975992     -6.408754      2.336123
  C      -6.070571     -6.078345      3.344152
  N      -5.822804     -4.735091      3.886226
  Mo     -3.934639     -4.147670      3.885992
  N      -2.706968     -4.967356      5.220135
  C      -2.128627     -6.248488      4.806339
  C      -3.108990     -6.949027      3.869030
  H      -1.932511     -6.920111      5.658715
  H      -1.152204     -6.110157      4.306234
  H      -3.966842     -7.312384      4.451289
  H      -2.648277     -7.807193      3.346124
  H      -7.041146     -6.154921      2.818180
  H      -6.099881     -6.845644      4.144833
  H      -5.147894     -5.834321      1.414912
  H      -4.955200     -7.483738      2.080338
  H      -1.984016     -4.090823      0.586304
  H      -3.708140     -4.436378      0.372587
  H      -1.666980     -5.728535      2.241207
  H      -2.699396     -6.540405      1.024242
  C      -3.313384     -1.623357      0.399682
  C      -3.056809     -1.982622      1.867323
  C      -1.675033     -1.452403      2.367706
  C      -0.490910     -2.269173      1.938457
  C      -0.140953     -3.421153      2.663074
  C       0.934572     -4.216663      2.276895
  C       1.714022     -3.884338      1.159509
  C       2.899711     -4.740205      0.760298
  C       3.804831     -5.111799      1.914963
  C       4.399998     -4.113496      2.701585
  C       5.246221     -4.445887      3.759242
  C       5.512888     -5.786604      4.054745
  C       4.919913     -6.787757      3.285237
  C       4.071426     -6.450874      2.225579
  C       1.374160     -2.731865      0.440982
  C       0.286251     -1.940159      0.820493
  C      -7.799935     -4.833289      5.419948
  C      -7.004174     -4.031595      4.384838
  C      -7.901836     -3.531236      3.218144
  C      -9.006040     -2.611624      3.657654
  C     -10.328524     -3.060332      3.799317
  C     -11.336563     -2.209567      4.248965
  C     -11.059356     -0.873679      4.573828
  C     -12.160380      0.052020      5.045603
  C     -12.927089     -0.471633      6.240963
  C     -14.312347     -0.665598      6.182998
  C     -15.017477     -1.147883      7.289660
  C     -14.341920     -1.444020      8.474371
  C     -12.957549     -1.256601      8.543422
  C     -12.258529     -0.777646      7.436003
  C      -9.740913     -0.423260      4.437948
  C      -8.732397     -1.276202      3.985840
  C      -3.211590     -5.584532      7.590397
  C      -2.601007     -4.563868      6.619565
  C      -1.178392     -4.087919      7.050082
  C      -0.061530     -5.090886      6.926879
  C       0.083308     -6.161801      7.821029
  C       1.097408     -7.107478      7.653256
  C       2.007851     -7.013352      6.594128
  C       3.114686     -8.019907      6.420636
  C       4.489281     -7.576806      6.895039
  C       5.589500     -8.418115      6.670566
  C       6.872985     -8.045308      7.068262
  C       7.080035     -6.818107      7.706931
  C       5.991526     -5.977618      7.943433
  C       4.706903     -6.354306      7.540441
  C       1.888394     -5.924368      5.718422
  C       0.875992     -4.982295      5.887861
  H      -4.301783     -1.981814      0.077366
  H      -2.557005     -2.058487     -0.269234
  H      -3.286499     -0.531838      0.269740
  H      -3.804729     -1.431858      2.469251
  H      -1.558553     -0.404229      2.046321
  H      -1.724781     -1.460976      3.468246
  H      -0.739534     -3.692758      3.535469
  H       1.192332     -5.098216      2.869100
  H       3.480746     -4.199208     -0.004221
  H       2.546683     -5.666970      0.277358
  H       4.186323     -3.064020      2.484947
  H       5.698034     -3.655360      4.361608
  H       6.166428     -6.048209      4.887886
  H       5.112616     -7.837214      3.516429
  H       3.606563     -7.239349      1.628092
  H       1.976679     -2.443805     -0.424518
  H       0.047845     -1.041075      0.246353
  H      -7.134225     -5.173895      6.226721
  H      -8.599317     -4.221131      5.860525
  H      -8.271849     -5.718239      4.965647
  H      -6.615580     -3.125688      4.887553
  H      -7.235050     -3.012148      2.510842
  H      -8.329868     -4.398898      2.690575
  H     -10.567108     -4.097881      3.551830
  H     -12.356489     -2.586831      4.356775
  H     -11.717726      1.030874      5.291652
  H     -12.871228      0.231430      4.222121
  H     -14.844348     -0.435977      5.256337
  H     -16.097349     -1.294045      7.223655
  H     -14.889095     -1.821064      9.340104
  H     -12.420714     -1.487454      9.465656
  H     -11.175310     -0.644867      7.491873
  H      -9.503097      0.614568      4.685742
  H      -7.711483     -0.898950      3.881774
  H      -4.255458     -5.782351      7.307236
  H      -2.670584     -6.541199      7.585914
  H      -3.196109     -5.201927      8.622105
  H      -3.222574     -3.649572      6.696477
  H      -0.934225     -3.210534      6.431994
  H      -1.254451     -3.739388      8.094188
  H      -0.602950     -6.258277      8.664856
  H       1.186026     -7.935077      8.362114
  H       3.199235     -8.277496      5.351145
  H       2.850319     -8.955542      6.940227
  H       5.434627     -9.374963      6.164592
  H       7.716730     -8.711165      6.876808
  H       8.083944     -6.521993      8.015908
  H       6.139709     -5.017737      8.442208
  H       3.864757     -5.683379      7.717641
  H       2.604522     -5.808378      4.900460
  H       0.805043     -4.141605      5.194964
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.707944164052
  N      -3.239869     -3.407571      2.181038
  C      -2.909400     -4.370243      1.128152
  C      -2.663765     -5.733164      1.761999
  N      -3.647805     -5.989024      2.855152
  C      -4.979831     -6.420099      2.324385
  C      -6.075700     -6.092613      3.332077
  N      -5.830376     -4.749717      3.875879
  Mo     -3.942357     -4.161155      3.880195
  N      -2.714558     -4.982432      5.213004
  C      -2.132885     -6.260713      4.795485
  C      -3.111752     -6.960757      3.856259
  H      -1.935117     -6.934544      5.645770
  H      -1.156662     -6.118263      4.295924
  H      -3.968981     -7.327125      4.437553
  H      -2.649446     -7.816644      3.331055
  H      -7.045709     -6.170411      2.805399
  H      -6.104026     -6.861034      4.131724
  H      -5.151752     -5.844122      1.404106
  H      -4.957271     -7.494561      2.066701
  H      -1.990564     -4.093399      0.581269
  H      -3.714488     -4.439423      0.367034
  H      -1.671717     -5.735642      2.230760
  H      -2.703977     -6.544590      1.011968
  C      -3.316894     -1.625893      0.401358
  C      -3.062982     -1.989279      1.868586
  C      -1.682241     -1.459117      2.372375
  C      -0.497006     -2.274147      1.942688
  C      -0.148440     -3.428696      2.664108
  C       0.928365     -4.222232      2.277635
  C       1.710867     -3.884973      1.163889
  C       2.899438     -4.737265      0.767534
  C       3.810314     -5.092354      1.923193
  C       4.390821     -4.083874      2.707613
  C       5.238725     -4.401762      3.768607
  C       5.522058     -5.737731      4.069469
  C       4.944175     -6.749118      3.301496
  C       4.094036     -6.426881      2.238844
  C       1.372320     -2.730322      0.448515
  C       0.282866     -1.940635      0.828001
  C      -7.807932     -4.849623      5.408785
  C      -7.012653     -4.047211      4.373888
  C      -7.910432     -3.546880      3.207056
  C      -9.010447     -2.622260      3.646299
  C     -10.332184     -3.068029      3.803581
  C     -11.335011     -2.212081      4.254931
  C     -11.053398     -0.873729      4.565682
  C     -12.149066      0.056943      5.039941
  C     -12.905068     -0.454828      6.247266
  C     -14.293196     -0.632619      6.208739
  C     -14.988950     -1.102536      7.326583
  C     -14.300981     -1.402593      8.503126
  C     -12.913689     -1.231335      8.552781
  C     -12.224070     -0.764538      7.434280
  C      -9.735837     -0.426009      4.413533
  C      -8.732452     -1.284265      3.960017
  C      -3.219091     -5.607625      7.580981
  C      -2.609344     -4.582970      6.613792
  C      -1.187441     -4.106917      7.045391
  C      -0.069099     -5.108306      6.923506
  C       0.075926     -6.179776      7.817085
  C       1.092600     -7.122958      7.650731
  C       2.005399     -7.025822      6.593709
  C       3.115924     -8.029151      6.423131
  C       4.487264     -7.576832      6.897475
  C       5.597705     -8.400656      6.659843
  C       6.876604     -8.017978      7.063364
  C       7.068433     -6.798136      7.720260
  C       5.969627     -5.974468      7.969129
  C       4.689904     -6.361152      7.560655
  C       1.884859     -5.937103      5.718125
  C       0.870333     -4.997113      5.886667
  H      -4.304009     -1.984678      0.075556
  H      -2.558287     -2.057703     -0.267114
  H      -3.291305     -0.533933      0.274796
  H      -3.812134     -1.440195      2.470519
  H      -1.566397     -0.410294      2.053119
  H      -1.733284     -1.469762      3.472878
  H      -0.749390     -3.703662      3.533816
  H       1.185000     -5.106053      2.866850
  H       3.475028     -4.199831     -0.003749
  H       2.550268     -5.670539      0.294684
  H       4.164815     -3.037897      2.486734
  H       5.678780     -3.603021      4.368830
  H       6.175731     -5.988396      4.905873
  H       5.150814     -7.795178      3.536104
  H       3.641636     -7.223534      1.642608
  H       1.977348     -2.438328     -0.413944
  H       0.045887     -1.039291      0.256802
  H      -7.142527     -5.187302      6.217070
  H      -8.609701     -4.239061      5.847273
  H      -8.276622     -5.736462      4.954862
  H      -6.624792     -3.141146      4.876775
  H      -7.243080     -3.031286      2.497835
  H      -8.341815     -4.414402      2.682130
  H     -10.574323     -4.107364      3.567261
  H     -12.354402     -2.586970      4.375324
  H     -11.703284      1.037588      5.273100
  H     -12.867471      0.229902      4.221699
  H     -14.835011     -0.400101      5.288490
  H     -16.071252     -1.236312      7.275543
  H     -14.840759     -1.770402      9.377436
  H     -12.367081     -1.465370      9.468429
  H     -11.138747     -0.644509      7.475257
  H      -9.494510      0.613734      4.649593
  H      -7.712042     -0.909314      3.843375
  H      -4.263199     -5.804078      7.297618
  H      -2.678348     -6.564376      7.571929
  H      -3.202813     -5.229541      8.614328
  H      -3.231698     -3.669553      6.693585
  H      -0.943642     -3.229400      6.427212
  H      -1.263981     -3.758081      8.089389
  H      -0.611575     -6.278562      8.659581
  H       1.182320     -7.950161      8.359877
  H       3.200833     -8.292823      5.355311
  H       2.854688     -8.962885      6.948043
  H       5.454844     -9.351069      6.138424
  H       7.728533     -8.670146      6.861340
  H       8.068611     -6.494108      8.033627
  H       6.106527     -5.020043      8.481375
  H       3.839230     -5.703966      7.747129
  H       2.602198     -5.818606      4.901557
  H       0.799740     -4.155195      5.195273
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.000899030941
  N      -3.263884     -3.425282      2.172906
  C      -2.930025     -4.373579      1.106837
  C      -2.679058     -5.744625      1.720115
  N      -3.662113     -6.018611      2.810878
  C      -4.990417     -6.452664      2.272005
  C      -6.092230     -6.139082      3.277945
  N      -5.856559     -4.799406      3.832600
  Mo     -3.969497     -4.206429      3.858329
  N      -2.743213     -5.037745      5.185353
  C      -2.147431     -6.302860      4.749609
  C      -3.119417     -6.998620      3.800114
  H      -1.942052     -6.987920      5.589210
  H      -1.172346     -6.141743      4.252662
  H      -3.974723     -7.378428      4.375603
  H      -2.650262     -7.843928      3.264049
  H      -7.059459     -6.219678      2.747262
  H      -6.117689     -6.914166      4.071255
  H      -5.161656     -5.868486      1.356613
  H      -4.960367     -7.524357      2.004369
  H      -2.012560     -4.086457      0.563470
  H      -3.735454     -4.434633      0.345484
  H      -1.686189     -5.750924      2.186714
  H      -2.717696     -6.545413      0.958945
  C      -3.326991     -1.619533      0.415854
  C      -3.083281     -2.002870      1.880232
  C      -1.705539     -1.475326      2.397677
  C      -0.517842     -2.286962      1.967654
  C      -0.178515     -3.451869      2.677480
  C       0.899042     -4.243249      2.289086
  C       1.692458     -3.892383      1.187557
  C       2.883713     -4.740014      0.796579
  C       3.816232     -5.045717      1.950341
  C       4.355566     -4.009547      2.727403
  C       5.212350     -4.286074      3.793698
  C       5.546758     -5.606849      4.106662
  C       5.010382     -6.646393      3.344676
  C       4.151938     -6.365966      2.277809
  C       1.363981     -2.727772      0.484602
  C       0.273220     -1.940131      0.865114
  C      -7.840015     -4.909777      5.356138
  C      -7.042688     -4.101141      4.327780
  C      -7.937704     -3.595027      3.160579
  C      -9.021596     -2.652608      3.601345
  C     -10.342304     -3.083554      3.802545
  C     -11.325066     -2.210029      4.263840
  C     -11.024478     -0.868292      4.540497
  C     -12.098747      0.078568      5.030855
  C     -12.816694     -0.400886      6.274395
  C     -14.211183     -0.523084      6.300535
  C     -14.873147     -0.959755      7.451841
  C     -14.144473     -1.282779      8.597306
  C     -12.750632     -1.166931      8.582469
  C     -12.094846     -0.732641      7.430842
  C      -9.708554     -0.434361      4.341382
  C      -8.725019     -1.310519      3.878646
  C      -3.246799     -5.702589      7.542280
  C      -2.644085     -4.657673      6.592563
  C      -1.227474     -4.176678      7.031281
  C      -0.102326     -5.171397      6.923093
  C       0.046747     -6.233880      7.827176
  C       1.074205     -7.167801      7.675870
  C       1.992379     -7.071900      6.622534
  C       3.117854     -8.063034      6.473488
  C       4.479238     -7.564307      6.926924
  C       5.622967     -8.331876      6.660592
  C       6.890078     -7.893662      7.049455
  C       7.033151     -6.678844      7.726605
  C       5.899930     -5.913012      8.008322
  C       4.634652     -6.352316      7.610103
  C       1.863366     -5.996094      5.733401
  C       0.841117     -5.062192      5.890405
  H      -4.308606     -1.979507      0.075346
  H      -2.559180     -2.035767     -0.251740
  H      -3.307594     -0.525660      0.305368
  H      -3.836380     -1.461160      2.483953
  H      -1.589898     -0.424661      2.085430
  H      -1.762177     -1.492583      3.497978
  H      -0.789082     -3.736768      3.537191
  H       1.147741     -5.136863      2.866452
  H       3.441328     -4.218982      0.000543
  H       2.539686     -5.691800      0.359304
  H       4.093658     -2.974382      2.495848
  H       5.619904     -3.464637      4.386163
  H       6.203225     -5.826273      4.949536
  H       5.260361     -7.681608      3.585552
  H       3.735041     -7.184895      1.685718
  H       1.978448     -2.424609     -0.367385
  H       0.045066     -1.029650      0.304840
  H      -7.178963     -5.239530      6.171434
  H      -8.652278     -4.306770      5.785889
  H      -8.294960     -5.801884      4.898665
  H      -6.657922     -3.197157      4.836313
  H      -7.266439     -3.090239      2.447602
  H      -8.381971     -4.458919      2.641041
  H     -10.599559     -4.125189      3.593832
  H     -12.343863     -2.573155      4.419947
  H     -11.640518      1.061709      5.227210
  H     -12.843141      0.237981      4.233627
  H     -14.785233     -0.273191      5.404651
  H     -15.961133     -1.050885      7.450591
  H     -14.657685     -1.626359      9.497118
  H     -12.171997     -1.419224      9.473176
  H     -11.004994     -0.656557      7.422134
  H      -9.452438      0.608117      4.547739
  H      -7.705064     -0.947300      3.726170
  H      -4.289689     -5.900353      7.254849
  H      -2.700611     -6.655869      7.516540
  H      -3.233039     -5.342899      8.582149
  H      -3.273296     -3.750552      6.684988
  H      -0.984694     -3.301050      6.409504
  H      -1.309570     -3.822460      8.073116
  H      -0.643620     -6.331943      8.667291
  H       1.171229     -7.984090      8.396467
  H       3.197974     -8.369132      5.417027
  H       2.874597     -8.979547      7.037062
  H       5.517967     -9.276038      6.119046
  H       7.768733     -8.499670      6.820050
  H       8.022320     -6.331972      8.030295
  H       6.001230     -4.961390      8.533711
  H       3.756259     -5.740498      7.816385
  H       2.582250     -5.878405      4.917888
  H       0.769550     -4.223759      5.195099
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.000961002547
  N      -3.244120     -3.407206      2.173615
  C      -2.909921     -4.367834      1.119994
  C      -2.663297     -5.731309      1.752231
  N      -3.648150     -5.989499      2.844152
  C      -4.978863     -6.421666      2.311021
  C      -6.076563     -6.096692      3.317490
  N      -5.833275     -4.754497      3.863872
  Mo     -3.946305     -4.163487      3.871650
  N      -2.719582     -4.985036      5.205447
  C      -2.135268     -6.261442      4.785940
  C      -3.112150     -6.961844      3.844821
  H      -1.936148     -6.936630      5.634804
  H      -1.159242     -6.116145      4.286956
  H      -3.969664     -7.329868      4.424657
  H      -2.648111     -7.816483      3.319084
  H      -7.045755     -6.174479      2.789245
  H      -6.105214     -6.866343      4.115950
  H      -5.150308     -5.845022      1.391056
  H      -4.954379     -7.495803      2.052211
  H      -1.990486     -4.088512      0.575388
  H      -3.713410     -4.437123      0.357169
  H      -1.671732     -5.733450      2.221966
  H      -2.701874     -6.541982      1.001319
  C      -3.317551     -1.623245      0.395851
  C      -3.067845     -1.988421      1.863331
  C      -1.688735     -1.457546      2.371384
  C      -0.502451     -2.272612      1.944462
  C      -0.156436     -3.427941      2.665658
  C       0.921219     -4.221572      2.281371
  C       1.706719     -3.883868      1.169918
  C       2.894608     -4.737558      0.774196
  C       3.802280     -5.100870      1.929947
  C       4.374657     -4.098052      2.727627
  C       5.220850     -4.423203      3.787730
  C       5.510577     -5.760946      4.074343
  C       4.941258     -6.766816      3.292862
  C       4.092596     -6.437268      2.231251
  C       1.370770     -2.728132      0.454872
  C       0.280723     -1.938299      0.832236
  C      -7.813259     -4.857831      5.392790
  C      -7.016990     -4.053509      4.360092
  C      -7.914383     -3.553205      3.192795
  C      -9.011805     -2.626069      3.633539
  C     -10.334503     -3.068367      3.792045
  C     -11.333996     -2.210721      4.247619
  C     -11.047939     -0.874130      4.561576
  C     -12.138982      0.057293      5.044877
  C     -12.882833     -0.454472      6.259906
  C     -14.272104     -0.625783      6.237617
  C     -14.956273     -1.096679      7.362182
  C     -14.255356     -1.404144      8.529129
  C     -12.866834     -1.239140      8.562594
  C     -12.188780     -0.771372      7.437451
  C      -9.729625     -0.429401      4.406701
  C      -8.729625     -1.289285      3.948927
  C      -3.227476     -5.618112      7.570713
  C      -2.619733     -4.588536      6.607532
  C      -1.201005     -4.107721      7.044067
  C      -0.078931     -5.104988      6.924279
  C       0.068965     -6.174985      7.819372
  C       1.089327     -7.114460      7.655405
  C       2.002944     -7.015158      6.599052
  C       3.117509     -8.014044      6.431138
  C       4.486196     -7.559954      6.911846
  C       5.596691     -8.386375      6.682355
  C       6.874997     -8.001631      7.085516
  C       7.066419     -6.777297      7.734299
  C       5.967692     -5.951606      7.975821
  C       4.688378     -6.340283      7.567425
  C       1.879392     -5.927935      5.722273
  C       0.860892     -4.991723      5.888258
  H      -4.302839     -1.983115      0.065750
  H      -2.555670     -2.052111     -0.270847
  H      -3.293752     -0.530989      0.271383
  H      -3.819492     -1.440936      2.463604
  H      -1.572108     -0.408695      2.052518
  H      -1.742824     -1.468136      3.471704
  H      -0.759725     -3.703485      3.533516
  H       1.176216     -5.105925      2.870535
  H       3.473335     -4.198372      0.006378
  H       2.544746     -5.667752      0.295807
  H       4.143190     -3.051045      2.517542
  H       5.654189     -3.629229      4.399051
  H       6.162566     -6.017331      4.910318
  H       5.153322     -7.814262      3.516131
  H       3.646113     -7.229239      1.624392
  H       1.978301     -2.435794     -0.405677
  H       0.045829     -1.036171      0.261425
  H      -7.150006     -5.194398      6.203279
  H      -8.617789     -4.249175      5.828938
  H      -8.278690     -5.745536      4.937149
  H      -6.630991     -3.147451      4.864456
  H      -7.246920     -3.039343      2.482417
  H      -8.348145     -4.420438      2.669318
  H     -10.580154     -4.106408      3.553705
  H     -12.354093     -2.583233      4.369534
  H     -11.690596      1.037840      5.273519
  H     -12.865296      0.230331      4.233705
  H     -14.823971     -0.387391      5.324888
  H     -16.039699     -1.225454      7.323882
  H     -14.786101     -1.772899      9.408561
  H     -12.310245     -1.478933      9.470721
  H     -11.102460     -0.656589      7.465123
  H      -9.484989      0.609162      4.644549
  H      -7.708467     -0.916851      3.830750
  H      -4.269668     -5.819241      7.283607
  H      -2.681988     -6.572154      7.561960
  H      -3.216581     -5.241837      8.604799
  H      -3.246166     -3.678038      6.688136
  H      -0.958668     -3.228518      6.427722
  H      -1.281662     -3.760654      8.088361
  H      -0.619620     -6.275469      8.660826
  H       1.181332     -7.940511      8.365610
  H       3.208192     -8.275352      5.363181
  H       2.856729     -8.949733      6.952853
  H       5.454429     -9.340578      6.167760
  H       7.726607     -8.656140      6.889822
  H       8.066121     -6.471561      8.047552
  H       6.104261     -4.993930      8.482032
  H       3.837937     -5.681001      7.747995
  H       2.597589     -5.808126      4.906660
  H       0.787977     -4.151228      5.195370
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.000997660385
  N      -3.259141     -3.417266      2.160779
  C      -2.920566     -4.369971      1.100829
  C      -2.671252     -5.737553      1.722788
  N      -3.656360     -6.005406      2.812571
  C      -4.984726     -6.439160      2.274248
  C      -6.086011     -6.122405      3.279544
  N      -5.848172     -4.782316      3.832947
  Mo     -3.962343     -4.187734      3.852014
  N      -2.736880     -5.014274      5.183604
  C      -2.144920     -6.283762      4.754520
  C      -3.117674     -6.982130      3.807539
  H      -1.941736     -6.965040      5.597585
  H      -1.169500     -6.128462      4.257048
  H      -3.974528     -7.357031      4.383921
  H      -2.649676     -7.831341      3.276557
  H      -7.053554     -6.201061      2.748657
  H      -6.113522     -6.896160      4.074067
  H      -5.155686     -5.858119      1.356902
  H      -4.955918     -7.511774      2.009892
  H      -2.001101     -4.084341      0.559756
  H      -3.722814     -4.435564      0.336398
  H      -1.679713     -5.741489      2.192402
  H      -2.708149     -6.542902      0.966207
  C      -3.323984     -1.620761      0.394583
  C      -3.082002     -1.996265      1.860935
  C      -1.705670     -1.466086      2.378667
  C      -0.516960     -2.279082      1.954008
  C      -0.176417     -3.439290      2.670192
  C       0.903089     -4.231098      2.287499
  C       1.696284     -3.886324      1.183850
  C       2.886892     -4.737207      0.793371
  C       3.801274     -5.079949      1.950705
  C       4.346541     -4.065828      2.752857
  C       5.196448     -4.373309      3.815560
  C       5.516991     -5.704167      4.100414
  C       4.974653     -6.721629      3.314188
  C       4.122703     -6.409892      2.250190
  C       1.366084     -2.725834      0.474059
  C       0.273995     -1.937720      0.849460
  C      -7.830628     -4.893057      5.357388
  C      -7.034234     -4.084593      4.328031
  C      -7.931563     -3.581720      3.161328
  C      -9.018786     -2.644114      3.604974
  C     -10.341716     -3.076701      3.786555
  C     -11.328718     -2.209053      4.250234
  C     -11.029843     -0.871861      4.549288
  C     -12.106817      0.068195      5.046742
  C     -12.822830     -0.427142      6.285334
  C     -14.215710     -0.566416      6.307079
  C     -14.874711     -1.020706      7.453288
  C     -14.144563     -1.343857      8.597834
  C     -12.752257     -1.210807      8.587303
  C     -12.099387     -0.759296      7.440754
  C      -9.711721     -0.436134      4.369136
  C      -8.724130     -1.306129      3.903632
  C      -3.247722     -5.671072      7.541680
  C      -2.643812     -4.629071      6.589560
  C      -1.229882     -4.143050      7.033580
  C      -0.102284     -5.134555      6.920614
  C       0.048636     -6.200989      7.819785
  C       1.076630     -7.133327      7.663664
  C       1.994480     -7.030985      6.610818
  C       3.119748     -8.020161      6.454838
  C       4.480325     -7.543354      6.935753
  C       5.607829     -8.345782      6.703376
  C       6.878442     -7.934898      7.106746
  C       7.043781     -6.709717      7.760686
  C       5.927665     -5.908647      8.006754
  C       4.656954     -6.322667      7.596895
  C       1.865887     -5.949032      5.728806
  C       0.840658     -5.018823      5.888125
  H      -4.305603     -1.981630      0.054887
  H      -2.555847     -2.040890     -0.270443
  H      -3.303877     -0.527449      0.278822
  H      -3.837410     -1.453435      2.460719
  H      -1.588672     -0.416229      2.063688
  H      -1.764895     -1.480008      3.478730
  H      -0.785964     -3.720067      3.531965
  H       1.153962     -5.119738      2.871853
  H       3.459703     -4.204326      0.016425
  H       2.540892     -5.675444      0.328509
  H       4.091961     -3.024042      2.543746
  H       5.608269     -3.570309      4.429946
  H       6.170191     -5.947347      4.939330
  H       5.212014     -7.764209      3.535005
  H       3.698139     -7.210868      1.639394
  H       1.979964     -2.427832     -0.380042
  H       0.043978     -1.031318      0.283422
  H      -7.169516     -5.225324      6.171415
  H      -8.641075     -4.289188      5.789349
  H      -8.288272     -5.783722      4.899656
  H      -6.650540     -3.179327      4.835391
  H      -7.262942     -3.074407      2.447488
  H      -8.373799     -4.447074      2.642089
  H     -10.597554     -4.115094      3.560749
  H     -12.349064     -2.574105      4.391254
  H     -11.650691      1.050168      5.253353
  H     -12.851748      0.234141      4.251259
  H     -14.790561     -0.316030      5.411893
  H     -15.961475     -1.124825      7.449140
  H     -14.655578     -1.700492      9.493805
  H     -12.172832     -1.463122      9.477554
  H     -11.010402     -0.670134      7.433848
  H      -9.457126      0.602987      4.593669
  H      -7.702603     -0.941243      3.766499
  H      -4.287862     -5.875817      7.249535
  H      -2.696575     -6.621720      7.525902
  H      -3.242178     -5.304397      8.579231
  H      -3.276048     -3.723297      6.676248
  H      -0.988688     -3.262857      6.417995
  H      -1.316358     -3.795972      8.077432
  H      -0.642529     -6.303572      8.658836
  H       1.172890     -7.954893      8.378452
  H       3.215465     -8.295435      5.390968
  H       2.866595     -8.951533      6.988359
  H       5.486158     -9.299841      6.183241
  H       7.743550     -8.570217      6.907023
  H       8.036781     -6.383576      8.074714
  H       6.044873     -4.950220      8.516313
  H       3.792588     -5.682606      7.778754
  H       2.586571     -5.826726      4.915690
  H       0.766040     -4.179910      5.193586
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.001025213618
  N      -3.279557     -3.431532      2.136676
  C      -2.931851     -4.374088      1.070100
  C      -2.679739     -5.746254      1.680530
  N      -3.666994     -6.026348      2.765590
  C      -4.991540     -6.462210      2.218763
  C      -6.098548     -6.156983      3.221542
  N      -5.868514     -4.819869      3.784801
  Mo     -3.985110     -4.219149      3.819122
  N      -2.762865     -5.051249      5.150170
  C      -2.160466     -6.311966      4.710125
  C      -3.126480     -7.008342      3.754584
  H      -1.952562     -7.000479      5.546168
  H      -1.185554     -6.143921      4.215535
  H      -3.983241     -7.391741      4.325433
  H      -2.652543     -7.850847      3.218229
  H      -7.063573     -6.236421      2.686306
  H      -6.125252     -6.936260      4.010677
  H      -5.161130     -5.875485      1.304781
  H      -4.956612     -7.532764      1.947085
  H      -2.011121     -4.079683      0.536120
  H      -3.730314     -4.436037      0.301440
  H      -1.689229     -5.751832      2.152248
  H      -2.712645     -6.545333      0.917231
  C      -3.331751     -1.620659      0.384083
  C      -3.102744     -2.007820      1.849556
  C      -1.731727     -1.477824      2.382573
  C      -0.538360     -2.287745      1.964905
  C      -0.207117     -3.454017      2.675803
  C       0.876129     -4.243366      2.299257
  C       1.682901     -3.889979      1.208339
  C       2.878711     -4.737768      0.829768
  C       3.795509     -5.055106      1.993015
  C       4.304269     -4.027177      2.801361
  C       5.155603     -4.311575      3.869492
  C       5.513645     -5.632726      4.154010
  C       5.007354     -6.664226      3.361805
  C       4.154603     -6.375639      2.292105
  C       1.361957     -2.723787      0.503799
  C       0.265808     -1.937896      0.872667
  C      -7.852575     -4.942157      5.305462
  C      -7.057893     -4.127849      4.279388
  C      -7.957269     -3.623196      3.114478
  C      -9.029959     -2.671523      3.563349
  C     -10.353048     -3.089732      3.774947
  C     -11.321991     -2.208501      4.250954
  C     -11.004660     -0.871673      4.532190
  C     -12.060316      0.079614      5.052541
  C     -12.731128     -0.394079      6.324864
  C     -14.125147     -0.487729      6.414067
  C     -14.742416     -0.920212      7.591520
  C     -13.968681     -1.267465      8.699830
  C     -12.574955     -1.180025      8.621797
  C     -11.963833     -0.749855      7.444398
  C      -9.687188     -0.449420      4.318659
  C      -8.717526     -1.333105      3.841502
  C      -3.281127     -5.740350      7.497407
  C      -2.682635     -4.681184      6.561140
  C      -1.277189     -4.185405      7.019154
  C      -0.140284     -5.166963      6.914382
  C       0.014943     -6.230355      7.816655
  C       1.054836     -7.150968      7.670802
  C       1.980139     -7.040175      6.625100
  C       3.119970     -8.014908      6.483438
  C       4.470424     -7.512365      6.966405
  C       5.615748     -8.287309      6.726675
  C       6.878202     -7.848354      7.127842
  C       7.016199     -6.624377      7.790215
  C       5.881937     -5.852222      8.046219
  C       4.620252     -6.293016      7.636528
  C       1.845229     -5.962797      5.738685
  C       0.808516     -5.043614      5.888435
  H      -4.307976     -1.982717      0.030451
  H      -2.554429     -2.030589     -0.276636
  H      -3.315837     -0.526228      0.278483
  H      -3.864714     -1.471180      2.446559
  H      -1.613718     -0.426654      2.072639
  H      -1.800496     -1.495768      3.482052
  H      -0.827319     -3.741272      3.527802
  H       1.119540     -5.137308      2.878707
  H       3.447652     -4.213186      0.044173
  H       2.539761     -5.685920      0.380324
  H       4.019903     -2.993018      2.592945
  H       5.538184     -3.497946      4.488772
  H       6.166963     -5.858588      4.997570
  H       5.274223     -7.699766      3.582386
  H       3.758344     -7.187351      1.676461
  H       1.986267     -2.419454     -0.340449
  H       0.042971     -1.026878      0.311157
  H      -7.193225     -5.268863      6.123104
  H      -8.670241     -4.344930      5.733177
  H      -8.300450     -5.836657      4.845532
  H      -6.677766     -3.222882      4.789895
  H      -7.288595     -3.125123      2.394344
  H      -8.411458     -4.486611      2.602543
  H     -10.623448     -4.127711      3.564687
  H     -12.342357     -2.562718      4.417382
  H     -11.594148      1.063206      5.227267
  H     -12.833745      0.236265      4.282905
  H     -14.734277     -0.218722      5.547364
  H     -15.830928     -0.989087      7.639903
  H     -14.447118     -1.607910      9.619774
  H     -11.961643     -1.451688      9.483180
  H     -10.874168     -0.697482      7.384024
  H      -9.418250      0.589375      4.527453
  H      -7.695683     -0.979288      3.679766
  H      -4.316865     -5.953623      7.195807
  H      -2.719066     -6.684435      7.475571
  H      -3.287052     -5.385064      8.538905
  H      -3.325141     -3.783326      6.654212
  H      -1.038129     -3.301476      6.408025
  H      -1.375137     -3.842009      8.063218
  H      -0.681425     -6.338915      8.650637
  H       1.155481     -7.969312      8.388666
  H       3.224680     -8.302589      5.423796
  H       2.876659     -8.943149      7.027292
  H       5.515620     -9.239838      6.199176
  H       7.757277     -8.461510      6.919930
  H       8.002043     -6.276126      8.103074
  H       5.978579     -4.895018      8.562306
  H       3.741533     -5.674815      7.824446
  H       2.570676     -5.834071      4.930743
  H       0.730523     -4.206454      5.192220
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.001040635724
  N      -3.291215     -3.436631      2.123753
  C      -2.935154     -4.372771      1.054047
  C      -2.678568     -5.746749      1.658668
  N      -3.666078     -6.035237      2.741294
  C      -4.988070     -6.474416      2.190553
  C      -6.097982     -6.178326      3.193035
  N      -5.874163     -4.842741      3.762375
  Mo     -3.993863     -4.234183      3.802669
  N      -2.771112     -5.067201      5.132944
  C      -2.161353     -6.322289      4.686822
  C      -3.122856     -7.019241      3.726989
  H      -1.949037     -7.014263      5.518907
  H      -1.187415     -6.145696      4.193240
  H      -3.978800     -7.408398      4.295103
  H      -2.644448     -7.857448      3.187863
  H      -7.061906     -6.259254      2.656035
  H      -6.122405     -6.961048      3.978797
  H      -5.158829     -5.884740      1.278743
  H      -4.948038     -7.543682      1.914515
  H      -2.014053     -4.071152      0.524859
  H      -3.730687     -4.434861      0.282365
  H      -1.688439     -5.751229      2.131285
  H      -2.707970     -6.542759      0.892029
  C      -3.343396     -1.619049      0.378014
  C      -3.120073     -2.010978      1.843056
  C      -1.753916     -1.476477      2.384329
  C      -0.555698     -2.281721      1.971794
  C      -0.226252     -3.449347      2.681358
  C       0.859614     -4.236253      2.307688
  C       1.670956     -3.879121      1.221465
  C       2.868274     -4.726152      0.847161
  C       3.783050     -5.040892      2.012742
  C       4.266231     -4.014103      2.838031
  C       5.117576     -4.295885      3.906759
  C       5.500539     -5.613298      4.175391
  C       5.019393     -6.643863      3.366603
  C       4.167026     -6.357876      2.295905
  C       1.352212     -2.711286      0.518611
  C       0.253341     -1.927688      0.884515
  C      -7.857950     -4.972844      5.282215
  C      -7.066778     -4.155666      4.255554
  C      -7.969347     -3.655587      3.090712
  C      -9.035402     -2.696792      3.540244
  C     -10.358475     -3.107876      3.765465
  C     -11.319420     -2.219461      4.244408
  C     -10.994168     -0.882235      4.514427
  C     -12.039994      0.074880      5.043092
  C     -12.679027     -0.379437      6.339079
  C     -14.071073     -0.446463      6.472535
  C     -14.658868     -0.858473      7.672192
  C     -13.857215     -1.211373      8.758697
  C     -12.465297     -1.150511      8.636392
  C     -11.883624     -0.740879      7.436985
  C      -9.677156     -0.466712      4.285539
  C      -8.715313     -1.357647      3.806125
  C      -3.298464     -5.778414      7.471469
  C      -2.702914     -4.707409      6.547155
  C      -1.304595     -4.203954      7.018424
  C      -0.160627     -5.177666      6.916176
  C      -0.002156     -6.241270      7.817619
  C       1.044274     -7.154758      7.674940
  C       1.973098     -7.036623      6.633251
  C       3.118700     -8.005170      6.495066
  C       4.463990     -7.496559      6.985926
  C       5.614264     -8.265698      6.749423
  C       6.873544     -7.819380      7.153025
  C       7.002891     -6.594859      7.816487
  C       5.863481     -5.830156      8.071437
  C       4.605199     -6.277712      7.658300
  C       1.835020     -5.958778      5.747667
  C       0.791359     -5.046736      5.894094
  H      -4.315729     -1.984621      0.017333
  H      -2.560235     -2.021802     -0.280264
  H      -3.332826     -0.524084      0.277292
  H      -3.887568     -1.480279      2.438239
  H      -1.638263     -0.424527      2.076138
  H      -1.828154     -1.495917      3.483435
  H      -0.850401     -3.739987      3.529479
  H       1.101005     -5.132162      2.885059
  H       3.438574     -4.203394      0.061283
  H       2.530615     -5.675638      0.399417
  H       3.960485     -2.983500      2.642915
  H       5.479639     -3.483726      4.540167
  H       6.153691     -5.837399      5.019529
  H       5.304656     -7.676910      3.575580
  H       3.789475     -7.168695      1.667494
  H       1.979817     -2.404603     -0.322319
  H       0.031319     -1.015990      0.323780
  H      -7.198253     -5.293271      6.101943
  H      -8.680600     -4.380401      5.707058
  H      -8.298666     -5.871377      4.823216
  H      -6.690941     -3.248522      4.765386
  H      -7.302428     -3.164046      2.364571
  H      -8.429207     -4.520535      2.586522
  H     -10.635653     -4.145782      3.563777
  H     -12.339810     -2.568343      4.421820
  H     -11.572415      1.062238      5.191342
  H     -12.832024      0.217830      4.290000
  H     -14.702160     -0.173119      5.623061
  H     -15.746389     -0.907198      7.754993
  H     -14.312731     -1.536045      9.695824
  H     -11.830368     -1.427029      9.480403
  H     -10.795683     -0.709417      7.341614
  H      -9.402080      0.572462      4.484326
  H      -7.693606     -1.008989      3.632613
  H      -4.329696     -5.999824      7.160476
  H      -2.726794     -6.716645      7.448104
  H      -3.315993     -5.429985      8.515146
  H      -3.353701     -3.815673      6.642900
  H      -1.067221     -3.314592      6.414651
  H      -1.412527     -3.867930      8.063864
  H      -0.701638     -6.355513      8.648256
  H       1.146832     -7.974025      8.391499
  H       3.231524     -8.289641      5.435370
  H       2.876887     -8.935947      7.035251
  H       5.520931     -9.218915      6.221972
  H       7.756460     -8.427456      6.946460
  H       7.986045     -6.240479      8.130921
  H       5.953317     -4.873186      8.589185
  H       3.722460     -5.664849      7.845611
  H       2.563051     -5.824474      4.942971
  H       0.710590     -4.209313      5.198450
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.001057333544
  N      -3.288978     -3.435480      2.125329
  C      -2.930411     -4.371225      1.056322
  C      -2.673838     -5.745026      1.661805
  N      -3.661009     -6.033826      2.744134
  C      -4.983449     -6.472631      2.194389
  C      -6.091984     -6.178522      3.198940
  N      -5.867874     -4.843369      3.769540
  Mo     -3.988683     -4.232358      3.805756
  N      -2.764371     -5.065201      5.135143
  C      -2.155843     -6.321190      4.689241
  C      -3.117892     -7.017999      3.729764
  H      -1.943730     -7.013022      5.521495
  H      -1.182008     -6.145415      4.195315
  H      -3.973630     -7.406771      4.298398
  H      -2.639763     -7.856559      3.190909
  H      -7.056721     -6.258633      2.663128
  H      -6.115339     -6.962115      3.983811
  H      -5.155635     -5.882354      1.283322
  H      -4.943758     -7.541722      1.917367
  H      -2.008545     -4.068661      0.528953
  H      -3.724427     -4.434173      0.283143
  H      -1.683795     -5.749613      2.134647
  H      -2.703243     -6.541199      0.895226
  C      -3.344722     -1.618170      0.379787
  C      -3.121106     -2.009499      1.844790
  C      -1.756387     -1.473504      2.387424
  C      -0.556246     -2.276367      1.976271
  C      -0.225580     -3.443387      2.686238
  C       0.860719     -4.229507      2.312609
  C       1.671702     -3.872282      1.226084
  C       2.869287     -4.719770      0.852333
  C       3.780822     -5.038852      2.019065
  C       4.262377     -4.014755      2.848677
  C       5.114692     -4.299658      3.915542
  C       5.499661     -5.617699      4.178556
  C       5.019408     -6.645564      3.366299
  C       4.166223     -6.356400      2.296864
  C       1.352143     -2.704594      0.523197
  C       0.252464     -1.921925      0.888873
  C      -7.847554     -4.974545      5.294698
  C      -7.060637     -4.157903      4.264265
  C      -7.966673     -3.662640      3.100029
  C      -9.035233     -2.706067      3.548315
  C     -10.358500     -3.119775      3.767801
  C     -11.324095     -2.232538      4.239541
  C     -11.003489     -0.893886      4.508126
  C     -12.055541      0.062634      5.024760
  C     -12.694077     -0.379472      6.325498
  C     -14.086148     -0.445767      6.459577
  C     -14.673903     -0.843016      7.664171
  C     -13.872271     -1.181020      8.755461
  C     -12.480404     -1.121154      8.632486
  C     -11.898742     -0.726716      7.428031
  C      -9.685760     -0.476432      4.287169
  C      -8.719235     -1.366088      3.814765
  C      -3.296835     -5.779665      7.471649
  C      -2.700035     -4.707401      6.549818
  C      -1.303174     -4.203349      7.026334
  C      -0.158657     -5.176398      6.920244
  C      -0.000096     -6.243108      7.817541
  C       1.045917     -7.156579      7.671279
  C       1.974679     -7.034758      6.630485
  C       3.118941     -8.004164      6.487094
  C       4.467421     -7.499813      6.974547
  C       5.613404     -8.273221      6.730161
  C       6.876275     -7.833927      7.129354
  C       7.014209     -6.611553      7.795661
  C       5.879449     -5.843144      8.058399
  C       4.616966     -6.284100      7.650322
  C       1.837553     -5.952577      5.749345
  C       0.793495     -5.041512      5.898327
  H      -4.316984     -1.984605      0.019700
  H      -2.561617     -2.021200     -0.278459
  H      -3.334615     -0.523262      0.278648
  H      -3.889808     -1.480517      2.439885
  H      -1.641733     -0.421000      2.080430
  H      -1.831906     -1.494371      3.486410
  H      -0.849332     -3.734629      3.534626
  H       1.102656     -5.125363      2.889982
  H       3.442316     -4.196718      0.068877
  H       2.530696     -5.667948      0.402200
  H       3.953021     -2.984237      2.658974
  H       5.475667     -3.490126      4.552965
  H       6.154998     -5.843836      5.020475
  H       5.304101     -7.679317      3.572334
  H       3.788392     -7.165349      1.666269
  H       1.978991     -2.398095     -0.318328
  H       0.028724     -1.011255      0.327168
  H      -7.184411     -5.292451      6.112537
  H      -8.669669     -4.382813      5.721506
  H      -8.288151     -5.874623      4.838625
  H      -6.686003     -3.248480      4.771063
  H      -7.302070     -3.171077      2.371763
  H      -8.425151     -4.529888      2.598433
  H     -10.632844     -4.158314      3.565452
  H     -12.345003     -2.583236      4.410414
  H     -11.594627      1.054715      5.161977
  H     -12.847787      0.191668      4.269390
  H     -14.717257     -0.184381      5.606393
  H     -15.761383     -0.891669      7.747322
  H     -14.327797     -1.493639      9.696670
  H     -11.845526     -1.386526      9.480133
  H     -10.810801     -0.695217      7.332498
  H      -9.414086      0.563809      4.485194
  H      -7.697514     -1.015129      3.645947
  H      -4.326231     -6.003930      7.156822
  H      -2.722161     -6.716135      7.450599
  H      -3.319169     -5.430865      8.515105
  H      -3.352269     -3.816374      6.644773
  H      -1.065162     -3.310385      6.428371
  H      -1.414264     -3.873527      8.073340
  H      -0.699658     -6.359850      8.647827
  H       1.147371     -7.979635      8.383680
  H       3.230221     -8.281562      5.425233
  H       2.877411     -8.937889      7.021869
  H       5.513222     -9.225077      6.201581
  H       7.755709     -8.445112      6.917222
  H       8.000624     -6.262238      8.105490
  H       5.975091     -4.888581      8.579608
  H       3.737998     -5.667725      7.844914
  H       2.566122     -5.814853      4.945787
  H       0.711880     -4.202275      5.204908
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.001061581017
  N      -3.286041     -3.431602      2.120528
  C      -2.928095     -4.367787      1.051827
  C      -2.672110     -5.741490      1.657866
  N      -3.659057     -6.029795      2.740440
  C      -4.981882     -6.468142      2.191465
  C      -6.089729     -6.173720      3.196653
  N      -5.864916     -4.838508      3.767050
  Mo     -3.985883     -4.227492      3.801432
  N      -2.762039     -5.060755      5.131220
  C      -2.153812     -6.316965      4.685620
  C      -3.115966     -7.013786      3.726194
  H      -1.942018     -7.008768      5.517971
  H      -1.179893     -6.141453      4.191814
  H      -3.971635     -7.402314      4.295079
  H      -2.637970     -7.852541      3.187544
  H      -7.054838     -6.253555      2.661552
  H      -6.112754     -6.957222      3.981587
  H      -5.154308     -5.877883      1.280413
  H      -4.942852     -7.537305      1.914534
  H      -2.005972     -4.065991      0.524436
  H      -3.722052     -4.430678      0.278598
  H      -1.681961     -5.746409      2.130494
  H      -2.701893     -6.537729      0.891342
  C      -3.341228     -1.614136      0.375369
  C      -3.117095     -2.005657      1.840245
  C      -1.751704     -1.470963      2.382394
  C      -0.552630     -2.275792      1.972009
  C      -0.222861     -3.442062      2.683755
  C       0.861947     -4.230271      2.310285
  C       1.672223     -3.876147      1.222112
  C       2.867287     -4.727021      0.848069
  C       3.778579     -5.048719      2.014458
  C       4.263614     -4.026270      2.844158
  C       5.114727     -4.314259      3.911169
  C       5.495396     -5.633647      4.173927
  C       5.012223     -6.659726      3.361153
  C       4.159877     -6.367536      2.291857
  C       1.353732     -2.709161      0.517737
  C       0.255532     -1.924339      0.883262
  C      -7.843297     -4.970619      5.293915
  C      -7.057136     -4.153322      4.263471
  C      -7.964248     -3.656594      3.100769
  C      -9.034034     -2.702379      3.551074
  C     -10.357693     -3.117805      3.764975
  C     -11.325198     -2.233243      4.237792
  C     -11.006152     -0.895600      4.513276
  C     -12.060411      0.057826      5.030762
  C     -12.698501     -0.386467      6.331033
  C     -14.090552     -0.453073      6.465250
  C     -14.678099     -0.851780      7.669429
  C     -13.876323     -1.191239      8.760172
  C     -12.484485     -1.131334      8.636979
  C     -11.903016     -0.735274      7.432950
  C      -9.687957     -0.476559      4.298292
  C      -8.719512     -1.363531      3.824710
  C      -3.296897     -5.776241      7.467152
  C      -2.699728     -4.703497      6.546089
  C      -1.303656     -4.199222      7.024997
  C      -0.159156     -5.172367      6.920660
  C      -0.000606     -6.237106      7.820158
  C       1.045440     -7.150929      7.675905
  C       1.974162     -7.031384      6.634838
  C       3.118475     -8.000946      6.493522
  C       4.466493     -7.496535      6.982212
  C       5.612374     -8.271301      6.741945
  C       6.874667     -7.832165      7.142848
  C       7.012251     -6.608102      7.806156
  C       5.877650     -5.837906      8.064156
  C       4.615646     -6.278943      7.654682
  C       1.836656     -5.951384      5.751059
  C       0.792876     -5.039799      5.898253
  H      -4.314190     -1.979615      0.016192
  H      -2.559119     -2.018384     -0.283292
  H      -3.329821     -0.519272      0.274000
  H      -3.884999     -1.476181      2.435906
  H      -1.635451     -0.418878      2.074522
  H      -1.827203     -1.490912      3.481416
  H      -0.845940     -3.730848      3.533467
  H       1.103337     -5.125675      2.888585
  H       3.441841     -4.206343      0.064164
  H       2.525366     -5.674333      0.398641
  H       3.957579     -2.994740      2.654596
  H       5.478393     -3.506148      4.548858
  H       6.149646     -5.861969      5.016154
  H       5.293674     -7.694450      3.566635
  H       3.779967     -7.175408      1.661086
  H       1.980145     -2.404734     -0.324871
  H       0.032557     -1.014238      0.320336
  H      -7.178951     -5.290115      6.110235
  H      -8.664126     -4.378599      5.722807
  H      -8.285385     -5.869748      4.837425
  H      -6.681956     -3.244385      4.770745
  H      -7.300427     -3.163033      2.373106
  H      -8.422222     -4.523251      2.597739
  H     -10.630734     -4.155705      3.557659
  H     -12.346326     -2.585411      4.404270
  H     -11.602078      1.050938      5.169089
  H     -12.852872      0.185408      4.275388
  H     -14.721874     -0.190835      5.612477
  H     -15.765575     -0.900489      7.752667
  H     -14.331703     -1.504970      9.701077
  H     -11.849460     -1.398009      9.484105
  H     -10.815079     -0.703818      7.337355
  H      -9.417344      0.562840      4.502091
  H      -7.697456     -1.011194      3.660940
  H      -4.325153     -6.002550      7.150089
  H      -2.720283     -6.711587      7.447990
  H      -3.322173     -5.426628      8.510254
  H      -3.352415     -3.812743      6.640525
  H      -1.064508     -3.305956      6.427940
  H      -1.416810     -3.869977      8.071952
  H      -0.700147     -6.351896      8.650768
  H       1.147058     -7.972282      8.390239
  H       3.231369     -8.277720      5.431616
  H       2.876323     -8.934741      7.027703
  H       5.512337     -9.224614      6.215964
  H       7.754116     -8.444676      6.934663
  H       7.998384     -6.259028      8.117144
  H       5.972748     -4.881937      8.582890
  H       3.736822     -5.661304      7.845963
  H       2.564850     -5.815288      4.946923
  H       0.711293     -4.201896      5.203247
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.001065098848
  N      -3.285228     -3.431301      2.115601
  C      -2.926685     -4.367069      1.046884
  C      -2.671291     -5.741080      1.652607
  N      -3.658386     -6.030024      2.734814
  C      -4.981334     -6.467864      2.185952
  C      -6.088841     -6.174359      3.191797
  N      -5.863926     -4.839392      3.762916
  Mo     -3.985355     -4.227692      3.796244
  N      -2.762073     -5.062015      5.126116
  C      -2.153471     -6.317839      4.680076
  C      -3.115179     -7.014415      3.719985
  H      -1.941731     -7.010001      5.512107
  H      -1.179489     -6.141688      4.186656
  H      -3.970717     -7.403577      4.288622
  H      -2.636848     -7.852695      3.180912
  H      -7.054199     -6.254007      2.657194
  H      -6.111274     -6.958343      3.976247
  H      -5.153976     -5.876713      1.275494
  H      -4.942598     -7.536805      1.908047
  H      -2.003898     -4.065372      0.520562
  H      -3.719857     -4.429637      0.272845
  H      -1.681286     -5.746447      2.125512
  H      -2.700819     -6.536747      0.885447
  C      -3.339031     -1.612541      0.371900
  C      -3.115781     -2.005080      1.836645
  C      -1.750650     -1.471300      2.380256
  C      -0.551944     -2.277037      1.970729
  C      -0.223401     -3.443400      2.683128
  C       0.860946     -4.232402      2.310256
  C       1.671944     -3.879209      1.222122
  C       2.866610     -4.731339      0.849999
  C       3.778668     -5.048369      2.017380
  C       4.262460     -4.022902      2.844110
  C       5.112568     -4.307009      3.912987
  C       5.493636     -5.625379      4.180445
  C       5.012108     -6.654315      3.370320
  C       4.160661     -6.366031      2.299199
  C       1.354579     -2.712430      0.517230
  C       0.256693     -1.926747      0.882065
  C      -7.841587     -4.972144      5.290923
  C      -7.055832     -4.154546      4.260478
  C      -7.963627     -3.656788      3.098878
  C      -9.033875     -2.703541      3.550083
  C     -10.358031     -3.119415      3.760146
  C     -11.326526     -2.235904      4.232867
  C     -11.008007     -0.898875      4.512173
  C     -12.063363      0.052796      5.029965
  C     -12.694954     -0.387241      6.334956
  C     -14.086459     -0.447415      6.477844
  C     -14.668411     -0.841183      7.686296
  C     -13.861557     -1.182528      8.772734
  C     -12.470272     -1.129363      8.640792
  C     -11.894375     -0.737947      7.432520
  C      -9.689291     -0.479528      4.301309
  C      -8.719820     -1.365479      3.827837
  C      -3.302416     -5.782151      7.459662
  C      -2.703900     -4.707333      6.541816
  C      -1.309356     -4.203217      7.025862
  C      -0.164193     -5.175557      6.922736
  C      -0.005499     -6.239378      7.823134
  C       1.041449     -7.152567      7.680363
  C       1.970939     -7.032997      6.640026
  C       3.116097     -8.001761      6.500503
  C       4.464403     -7.494597      6.985767
  C       5.611685     -8.265723      6.741064
  C       6.873870     -7.824085      7.139596
  C       7.009912     -6.601033      7.805026
  C       5.873971     -5.834194      8.067192
  C       4.612091     -6.277739      7.660084
  C       1.833012     -5.953969      5.755126
  C       0.788514     -5.043131      5.900819
  H      -4.312192     -1.977164      0.012411
  H      -2.557091     -2.017425     -0.286542
  H      -3.326495     -0.517663      0.270910
  H      -3.883807     -1.475925      2.432409
  H      -1.633185     -0.419190      2.072935
  H      -1.827169     -1.491749      3.479212
  H      -0.846751     -3.731216      3.532971
  H       1.101678     -5.127826      2.888781
  H       3.440851     -4.214013      0.063655
  H       2.524161     -5.680500      0.405001
  H       3.956271     -2.992111      2.650836
  H       5.475369     -3.496619      4.548253
  H       6.146733     -5.850570      5.024409
  H       5.294100     -7.688204      3.579178
  H       3.782623     -7.176465      1.670579
  H       1.981677     -2.408366     -0.325009
  H       0.034752     -1.016525      0.318930
  H      -7.176347     -5.292791      6.106139
  H      -8.661346     -4.379637      5.721183
  H      -8.284888     -5.870568      4.834240
  H      -6.680202     -3.245913      4.767997
  H      -7.300150     -3.162372      2.371427
  H      -8.421685     -4.522942      2.595081
  H     -10.630522     -4.156950      3.550329
  H     -12.347958     -2.588506      4.396542
  H     -11.608456      1.048340      5.162150
  H     -12.859475      0.173659      4.277360
  H     -14.721925     -0.184075      5.628480
  H     -15.755579     -0.884727      7.776217
  H     -14.312582     -1.492482      9.716977
  H     -11.831242     -1.397828      9.484331
  H     -10.806893     -0.712013      7.330355
  H      -9.418914      0.559274      4.508403
  H      -7.697385     -1.012713      3.667530
  H      -4.328977     -6.010408      7.138533
  H      -2.723500     -6.716089      7.441916
  H      -3.332302     -5.433225      8.502851
  H      -3.357376     -3.817185      6.636219
  H      -1.068824     -3.308293      6.431836
  H      -1.426116     -3.876746      8.073281
  H      -0.705469     -6.353884      8.653438
  H       1.143412     -7.973059      8.395631
  H       3.227861     -8.281556      5.439238
  H       2.875631     -8.934016      7.038029
  H       5.512682     -9.218041      6.213050
  H       7.754565     -8.433638      6.928055
  H       7.996011     -6.250250      8.114194
  H       5.967648     -4.878803      8.587256
  H       3.732307     -5.662608      7.854651
  H       2.561390     -5.817537      4.951233
  H       0.706887     -4.205528      5.205492
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.001066315363
  N      -3.284680     -3.431001      2.116588
  C      -2.926437     -4.367230      1.048298
  C      -2.670606     -5.740958      1.654578
  N      -3.657215     -6.029760      2.737283
  C      -4.980470     -6.467660      2.189406
  C      -6.087301     -6.174123      3.195985
  N      -5.862085     -4.839055      3.766857
  Mo     -3.983777     -4.226753      3.797977
  N      -2.759722     -5.060829      5.127396
  C      -2.151377     -6.316871      4.681784
  C      -3.113413     -7.013859      3.722351
  H      -1.939398     -7.008544      5.514147
  H      -1.177569     -6.140965      4.187934
  H      -3.968561     -7.403104      4.291529
  H      -2.635234     -7.852158      3.183160
  H      -7.053017     -6.253916      2.662072
  H      -6.109115     -6.958022      3.980549
  H      -5.153746     -5.876418      1.279107
  H      -4.942013     -7.536587      1.911397
  H      -2.003787     -4.065882      0.521499
  H      -3.719808     -4.430325      0.274498
  H      -1.680461     -5.745803      2.127183
  H      -2.700025     -6.536843      0.887634
  C      -3.340056     -1.613074      0.372147
  C      -3.116115     -2.004766      1.837025
  C      -1.751181     -1.469952      2.380192
  C      -0.552404     -2.275487      1.970396
  C      -0.222920     -3.441257      2.683382
  C       0.861399     -4.230077      2.310157
  C       1.671383     -3.877308      1.221054
  C       2.865763     -4.729434      0.848317
  C       3.778351     -5.046625      2.015346
  C       4.261358     -4.021347      2.842762
  C       5.111525     -4.305519      3.911586
  C       5.493316     -5.623836      4.178345
  C       5.012631     -6.652583      3.367459
  C       4.161251     -6.364165      2.296297
  C       1.353064     -2.711181      0.515635
  C       0.255201     -1.925614      0.880898
  C      -7.840831     -4.970652      5.293773
  C      -7.053935     -4.153631      4.263719
  C      -7.960688     -3.655967      3.101369
  C      -9.032298     -2.703592      3.551235
  C     -10.357020     -3.120062      3.756456
  C     -11.327248     -2.237391      4.227150
  C     -11.009914     -0.900651      4.509232
  C     -12.067192      0.049819      5.025090
  C     -12.697477     -0.388415      6.331394
  C     -14.088904     -0.447234      6.475725
  C     -14.670020     -0.839264      7.685113
  C     -13.862418     -1.180231      8.771128
  C     -12.471234     -1.128330      8.637787
  C     -11.896143     -0.738670      7.428510
  C      -9.690584     -0.480750      4.303377
  C      -8.719375     -1.365880      3.831875
  C      -3.302111     -5.781424      7.460397
  C      -2.702667     -4.706458      6.543215
  C      -1.308190     -4.203231      7.028631
  C      -0.163240     -5.175600      6.924642
  C      -0.004099     -6.239505      7.824922
  C       1.042354     -7.153114      7.681113
  C       1.970847     -7.033943      6.639764
  C       3.115178     -8.003513      6.499033
  C       4.463999     -7.497717      6.984161
  C       5.610732     -8.269642      6.739698
  C       6.873177     -7.828873      7.138459
  C       7.009954     -6.606015      7.804018
  C       5.874492     -5.838374      8.066125
  C       4.612401     -6.281034      7.658745
  C       1.832578     -5.954795      5.755182
  C       0.788560     -5.043561      5.901858
  H      -4.313318     -1.978118      0.013390
  H      -2.558353     -2.018310     -0.286352
  H      -3.327701     -0.518263      0.270427
  H      -3.884391     -1.475901      2.432747
  H      -1.634140     -0.417887      2.072630
  H      -1.827404     -1.490200      3.479163
  H      -0.845672     -3.728804      3.533751
  H       1.103001     -5.125046      2.888969
  H       3.439763     -4.211915      0.061876
  H       2.523236     -5.678488      0.403212
  H       3.954938     -2.990567      2.649802
  H       5.473870     -3.495216      4.547211
  H       6.146073     -5.849129      5.022530
  H       5.295532     -7.686397      3.575523
  H       3.784357     -7.174589      1.667004
  H       1.979331     -2.407351     -0.327310
  H       0.032557     -1.015775      0.317420
  H      -7.176163     -5.292370      6.109041
  H      -8.659864     -4.377083      5.723933
  H      -8.285256     -5.868386      4.836837
  H      -6.678148     -3.245081      4.771282
  H      -7.296653     -3.161083      2.374715
  H      -8.417617     -4.522270      2.596786
  H     -10.628493     -4.157354      3.544148
  H     -12.349201     -2.590315      4.386841
  H     -11.614727      1.046825      5.154737
  H     -12.863867      0.166714      4.272487
  H     -14.725004     -0.184208      5.626744
  H     -15.757144     -0.881773      7.776092
  H     -14.312789     -1.488908      9.716103
  H     -11.831584     -1.396510      9.480945
  H     -10.808731     -0.713831      7.325449
  H      -9.421176      0.557890      4.512503
  H      -7.696610     -1.012528      3.675038
  H      -4.328185     -6.009959      7.137866
  H      -2.722889     -6.715160      7.443488
  H      -3.333482     -5.432333      8.503476
  H      -3.355735     -3.816046      6.637515
  H      -1.067258     -3.307443      6.436039
  H      -1.425460     -3.878330      8.076483
  H      -0.703394     -6.353865      8.655813
  H       1.144778     -7.973524      8.396402
  H       3.225899     -8.283388      5.437703
  H       2.874222     -8.935561      7.036797
  H       5.511084     -9.221653      6.211233
  H       7.753576     -8.438863      6.926939
  H       7.996263     -6.256117      8.113523
  H       5.968697     -4.882981      8.586083
  H       3.733010     -5.665367      7.853178
  H       2.560133     -5.818530      4.950481
  H       0.706663     -4.205809      5.206743
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.001067522507
  N      -3.285370     -3.431612      2.115790
  C      -2.926838     -4.367891      1.047718
  C      -2.670892     -5.741586      1.654108
  N      -3.657445     -6.030523      2.736848
  C      -4.980699     -6.468385      2.189069
  C      -6.087416     -6.175144      3.195856
  N      -5.862253     -4.840218      3.767089
  Mo     -3.984156     -4.227338      3.797318
  N      -2.759712     -5.061263      5.126472
  C      -2.151503     -6.317478      4.681225
  C      -3.113511     -7.014608      3.721864
  H      -1.939613     -7.008881      5.513817
  H      -1.177671     -6.141741      4.187380
  H      -3.968566     -7.404047      4.291058
  H      -2.635283     -7.852811      3.182550
  H      -7.053176     -6.254914      2.662022
  H      -6.109066     -6.959239      3.980235
  H      -5.154163     -5.876821      1.279001
  H      -4.942254     -7.537211      1.910673
  H      -2.004069     -4.066637      0.521050
  H      -3.720012     -4.431144      0.273712
  H      -1.680781     -5.746174      2.126766
  H      -2.700054     -6.537470      0.887157
  C      -3.339244     -1.613650      0.371315
  C      -3.116754     -2.005349      1.836407
  C      -1.752438     -1.470280      2.381033
  C      -0.553151     -2.275377      1.971657
  C      -0.223737     -3.441291      2.684414
  C       0.861050     -4.229638      2.311518
  C       1.671615     -3.876173      1.223088
  C       2.866444     -4.727635      0.850417
  C       3.778968     -5.045000      2.017485
  C       4.260997     -4.019986      2.845754
  C       5.111167     -4.304242      3.914584
  C       5.493878     -5.622441      4.180528
  C       5.014215     -6.650968      3.368719
  C       4.162891     -6.362437      2.297561
  C       1.353382     -2.709844      0.517931
  C       0.255069     -1.924725      0.882878
  C      -7.842478     -4.971927      5.292089
  C      -7.054307     -4.154605      4.263215
  C      -7.959817     -3.656362      3.100230
  C      -9.032172     -2.704504      3.549482
  C     -10.357187     -3.121267      3.752122
  C     -11.328207     -2.239103      4.222097
  C     -11.011381     -0.902626      4.505968
  C     -12.069502      0.046965      5.021637
  C     -12.695128     -0.388790      6.331124
  C     -14.086117     -0.445723      6.480627
  C     -14.663296     -0.835064      7.692745
  C     -13.852146     -1.175089      8.776418
  C     -12.461420     -1.124936      8.637959
  C     -11.890231     -0.738039      7.425900
  C      -9.691750     -0.482391      4.302618
  C      -8.719728     -1.367051      3.831880
  C      -3.304039     -5.782146      7.458998
  C      -2.703758     -4.707100      6.542389
  C      -1.309499     -4.204314      7.028895
  C      -0.164676     -5.176750      6.925131
  C      -0.005686     -6.240559      7.825645
  C       1.040669     -7.154273      7.682018
  C       1.969141     -7.035455      6.640527
  C       3.113688     -8.004872      6.500255
  C       4.462529     -7.497633      6.983685
  C       5.610179     -8.267342      6.736530
  C       6.872480     -7.824911      7.133998
  C       7.008148     -6.602795      7.801126
  C       5.871779     -5.837453      8.066103
  C       4.609876     -6.281676      7.659833
  C       1.830943     -5.956549      5.755736
  C       0.787025     -5.045128      5.902264
  H      -4.312160     -1.978671      0.011603
  H      -2.556883     -2.018888     -0.286400
  H      -3.326794     -0.518843      0.269569
  H      -3.885859     -1.476696      2.431276
  H      -1.635403     -0.418023      2.074189
  H      -1.829634     -1.491146      3.479918
  H      -0.847044     -3.729448      3.534177
  H       1.102663     -5.124708      2.890138
  H       3.440404     -4.209253      0.064479
  H       2.524761     -5.676564      0.404424
  H       3.954028     -2.989266      2.653339
  H       5.472748     -3.494039      4.550772
  H       6.146455     -5.847888      5.024814
  H       5.298062     -7.684680      3.575990
  H       3.786883     -7.172779      1.667617
  H       1.980001     -2.405461     -0.324548
  H       0.032515     -1.014714      0.319645
  H      -7.178793     -5.294764      6.107717
  H      -8.661446     -4.378034      5.721943
  H      -8.287234     -5.868998      4.834163
  H      -6.678630     -3.246461      4.771594
  H      -7.295145     -3.160931      2.374512
  H      -8.416004     -4.522455      2.594595
  H     -10.628157     -4.158319      3.538023
  H     -12.350510     -2.592045      4.379518
  H     -11.619260      1.045558      5.146808
  H     -12.868581      0.159309      4.270940
  H     -14.724987     -0.183370      5.633529
  H     -15.750133     -0.876250      7.787686
  H     -14.299430     -1.481788      9.723503
  H     -11.818985     -1.392358      9.479237
  H     -10.803166     -0.714536      7.319063
  H      -9.422865      0.556155      4.512846
  H      -7.696808     -1.013425      3.676642
  H      -4.329722     -6.010775      7.135257
  H      -2.724726     -6.715838      7.442782
  H      -3.336645     -5.432996      8.502015
  H      -3.356556     -3.816490      6.636424
  H      -1.068169     -3.308286      6.436810
  H      -1.427245     -3.879887      8.076842
  H      -0.705056     -6.354801      8.656498
  H       1.143091     -7.974428      8.397595
  H       3.223393     -8.287208      5.439522
  H       2.873412     -8.935845      7.040323
  H       5.511346     -9.218631      6.206615
  H       7.753636     -8.433007      6.920198
  H       7.994317     -6.251699      8.109725
  H       5.965176     -4.882600      8.587183
  H       3.729674     -5.667795      7.856194
  H       2.558539     -5.820474      4.951012
  H       0.705143     -4.207564      5.206920
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.001067491189
  N      -3.285965     -3.431719      2.116109
  C      -2.927707     -4.368352      1.048290
  C      -2.671295     -5.741784      1.655098
  N      -3.657521     -6.030608      2.738152
  C      -4.980893     -6.468662      2.190834
  C      -6.087287     -6.175414      3.197974
  N      -5.862112     -4.840421      3.769035
  Mo     -3.984123     -4.227088      3.798069
  N      -2.758925     -5.060484      5.126845
  C      -2.150986     -6.317019      4.682111
  C      -3.113262     -7.014463      3.723232
  H      -1.939038     -7.007972      5.515051
  H      -1.177234     -6.141683      4.187958
  H      -3.968132     -7.403853      4.292728
  H      -2.635175     -7.852749      3.183924
  H      -7.053199     -6.255392      2.664448
  H      -6.108622     -6.959407      3.982464
  H      -5.154783     -5.877171      1.280804
  H      -4.942454     -7.537499      1.912467
  H      -2.005191     -4.067276      0.521047
  H      -3.721169     -4.432025      0.274603
  H      -1.681101     -5.745853      2.127607
  H      -2.700350     -6.537952      0.888435
  C      -3.339689     -1.614416      0.370945
  C      -3.117615     -2.005534      1.836235
  C      -1.753547     -1.470065      2.380989
  C      -0.553922     -2.274768      1.971713
  C      -0.223903     -3.440398      2.684635
  C       0.861254     -4.228284      2.311826
  C       1.671579     -3.874635      1.223323
  C       2.867025     -4.725229      0.850636
  C       3.779007     -5.042966      2.017930
  C       4.260575     -4.018115      2.846642
  C       5.110528     -4.302450      3.915615
  C       5.493459     -5.620626      4.181261
  C       5.014193     -6.649019      3.369065
  C       4.163061     -6.360398      2.297774
  C       1.352726     -2.708561      0.517950
  C       0.254090     -1.923861      0.882857
  C      -7.843935     -4.971985      5.292059
  C      -7.054397     -4.154494      4.264329
  C      -7.958506     -3.655768      3.100498
  C      -9.031821     -2.704554      3.548838
  C     -10.357084     -3.121770      3.748869
  C     -11.329069     -2.240158      4.217859
  C     -11.012964     -0.903860      4.503307
  C     -12.072145      0.044896      5.018385
  C     -12.695424     -0.389860      6.329403
  C     -14.086185     -0.447517      6.480933
  C     -14.661409     -0.835795      7.694314
  C     -13.848500     -1.173908      8.777273
  C     -12.458019     -1.122967      8.636805
  C     -11.888760     -0.737201      7.423455
  C      -9.693088     -0.483133      4.302503
  C      -8.720084     -1.367249      3.832758
  C      -3.303341     -5.780246      7.459673
  C      -2.702779     -4.705752      6.542592
  C      -1.308378     -4.203052      7.028883
  C      -0.163800     -5.175811      6.925315
  C      -0.005326     -6.239620      7.825968
  C       1.040454     -7.153929      7.682382
  C       1.968951     -7.035777      6.640835
  C       3.112666     -8.006236      6.500510
  C       4.462165     -7.500000      6.983032
  C       5.609187     -8.270264      6.734584
  C       6.872035     -7.828826      7.131507
  C       7.008860     -6.607261      7.799387
  C       5.873116     -5.841429      8.065712
  C       4.610699     -6.284614      7.659964
  C       1.831451     -5.956770      5.756048
  C       0.788025     -5.044693      5.902530
  H      -4.312494     -1.979569      0.011062
  H      -2.557107     -2.019818     -0.286411
  H      -3.327278     -0.519644      0.268827
  H      -3.887070     -1.476792      2.430586
  H      -1.636812     -0.417781      2.074120
  H      -1.830877     -1.490894      3.479868
  H      -0.847003     -3.728615      3.534559
  H       1.103460     -5.123065      2.890680
  H       3.441092     -4.205720      0.065520
  H       2.526354     -5.673970      0.403441
  H       3.953336     -2.987413      2.654547
  H       5.471670     -3.492287      4.552108
  H       6.145958     -5.846208      5.025562
  H       5.298157     -7.682712      3.576267
  H       3.787209     -7.170687      1.667664
  H       1.979076     -2.404054     -0.324681
  H       0.031015     -1.014114      0.319403
  H      -7.181285     -5.296000      6.108037
  H      -8.662780     -4.377727      5.721656
  H      -8.289115     -5.868349      4.833159
  H      -6.678884     -3.246742      4.773488
  H      -7.293090     -3.159719      2.375879
  H      -8.413585     -4.521807      2.593763
  H     -10.627369     -4.158682      3.533236
  H     -12.351658     -2.593252      4.373093
  H     -11.623539      1.044513      5.141161
  H     -12.872343      0.154403      4.268488
  H     -14.726396     -0.186626      5.634404
  H     -15.748083     -0.877652      7.790808
  H     -14.294237     -1.479827      9.725341
  H     -11.814196     -1.388870      9.477503
  H     -10.801856     -0.713074      7.315185
  H      -9.424880      0.555365      4.513816
  H      -7.697006     -1.013310      3.679289
  H      -4.329003     -6.008850      7.135839
  H      -2.724199     -6.714058      7.444033
  H      -3.336101     -5.430568      8.502509
  H      -3.355311     -3.814892      6.636300
  H      -1.066978     -3.307218      6.436548
  H      -1.425962     -3.878356      8.076759
  H      -0.704788     -6.353497      8.656793
  H       1.142271     -7.974209      8.397909
  H       3.221404     -8.289933      5.440066
  H       2.871749     -8.936468      7.041635
  H       5.509417     -9.221190      6.204208
  H       7.752668     -8.437317      6.916659
  H       7.995424     -6.256887      8.107546
  H       5.967508     -4.887047      8.587467
  H       3.730899     -5.670398      7.857301
  H       2.559166     -5.821162      4.951347
  H       0.706561     -4.207227      5.207005
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.001067844818
  N      -3.286080     -3.431335      2.116670
  C      -2.927934     -4.368173      1.048978
  C      -2.671321     -5.741470      1.655996
  N      -3.657499     -6.030241      2.739101
  C      -4.980832     -6.468524      2.191851
  C      -6.087233     -6.175257      3.198983
  N      -5.862212     -4.840183      3.769923
  Mo     -3.984248     -4.226590      3.798690
  N      -2.758823     -5.059615      5.127453
  C      -2.150906     -6.316295      4.683090
  C      -3.113161     -7.013926      3.724312
  H      -1.939102     -7.007039      5.516241
  H      -1.177101     -6.141165      4.188970
  H      -3.968020     -7.403289      4.293837
  H      -2.635033     -7.852248      3.185105
  H      -7.053128     -6.255410      2.665448
  H      -6.108536     -6.959152      3.983568
  H      -5.154840     -5.877207      1.281737
  H      -4.942264     -7.537399      1.913639
  H      -2.005570     -4.067185      0.521418
  H      -3.721550     -4.432047      0.275461
  H      -1.681121     -5.745287      2.128507
  H      -2.700287     -6.537805      0.889504
  C      -3.339407     -1.614303      0.371160
  C      -3.117676     -2.005198      1.836566
  C      -1.753713     -1.469703      2.381398
  C      -0.553960     -2.274187      1.972116
  C      -0.223783     -3.439838      2.684877
  C       0.861516     -4.227524      2.312009
  C       1.671773     -3.873677      1.223565
  C       2.867377     -4.723966      0.850585
  C       3.778845     -5.042821      2.017896
  C       4.261341     -4.018563      2.846801
  C       5.111029     -4.303836      3.915733
  C       5.492792     -5.622388      4.181131
  C       5.012547     -6.650208      3.368790
  C       4.161664     -6.360657      2.297559
  C       1.352740     -2.707541      0.518297
  C       0.254002     -1.923047      0.883265
  C      -7.845315     -4.971927      5.291319
  C      -7.054799     -4.154183      4.264528
  C      -7.957823     -3.655061      3.100036
  C      -9.031926     -2.704458      3.547763
  C     -10.357249     -3.122234      3.746246
  C     -11.329978     -2.241177      4.214717
  C     -11.014574     -0.904940      4.501181
  C     -12.074538      0.043013      5.016155
  C     -12.695708     -0.391204      6.328393
  C     -14.086237     -0.450553      6.481506
  C     -14.659615     -0.838345      7.695912
  C     -13.845060     -1.174251      8.778323
  C     -12.454810     -1.121630      8.636265
  C     -11.887381     -0.736357      7.421898
  C      -9.694656     -0.483627      4.301855
  C      -8.720896     -1.367179      3.832624
  C      -3.303004     -5.778362      7.460625
  C      -2.702376     -4.704360      6.543043
  C      -1.307838     -4.201568      7.028857
  C      -0.163427     -5.174604      6.925541
  C      -0.005347     -6.238404      7.826281
  C       1.040110     -7.153067      7.682829
  C       1.968737     -7.035298      6.641372
  C       3.111910     -8.006415      6.500996
  C       4.461859     -7.500843      6.982859
  C       5.608440     -8.271418      6.733198
  C       6.871717     -7.830670      7.129553
  C       7.009408     -6.609553      7.798083
  C       5.874120     -5.843458      8.065600
  C       4.611286     -6.285910      7.660382
  C       1.831744     -5.956218      5.756571
  C       0.788581     -5.043780      5.902902
  H      -4.312125     -1.979470      0.011047
  H      -2.556656     -2.019725     -0.285977
  H      -3.327011     -0.519536      0.268952
  H      -3.887249     -1.476287      2.430601
  H      -1.637089     -0.417391      2.074550
  H      -1.831068     -1.490577      3.480278
  H      -0.846829     -3.728186      3.534806
  H       1.103838     -5.122370      2.890730
  H       3.441779     -4.203664      0.066251
  H       2.526950     -5.672256      0.402209
  H       3.954934     -2.987563      2.654952
  H       5.472832     -3.494086      4.552378
  H       6.145231     -5.848728      5.025277
  H       5.295528     -7.684183      3.575908
  H       3.784961     -7.170491      1.667378
  H       1.979013     -2.402880     -0.324335
  H       0.030769     -1.013312      0.319859
  H      -7.183411     -5.296673      6.107601
  H      -8.664234     -4.377624      5.720713
  H      -8.290567     -5.867863      4.831646
  H      -6.679581     -3.246711      4.774370
  H      -7.291837     -3.158431      2.376344
  H      -8.411973     -4.521072      2.592415
  H     -10.626891     -4.159132      3.529751
  H     -12.352637     -2.594603      4.368754
  H     -11.627201      1.043403      5.137173
  H     -12.875758      0.150447      4.267067
  H     -14.727699     -0.191414      5.635387
  H     -15.746124     -0.881554      7.793649
  H     -14.289344     -1.479788      9.727197
  H     -11.809695     -1.385818      9.476516
  H     -10.800628     -0.710958      7.312424
  H      -9.427069      0.554876      4.513931
  H      -7.697772     -1.012898      3.680291
  H      -4.328741     -6.006898      7.136983
  H      -2.724053     -6.712300      7.445293
  H      -3.335596     -5.428279      8.503332
  H      -3.354799     -3.813364      6.636487
  H      -1.066436     -3.306098      6.435983
  H      -1.425140     -3.876281      8.076581
  H      -0.704886     -6.351997      8.657076
  H       1.141502     -7.973426      8.398331
  H       3.220135     -8.290660      5.440648
  H       2.870569     -8.936344      7.042460
  H       5.507991     -9.222042      6.202425
  H       7.751951     -8.439398      6.913744
  H       7.996285     -6.259611      8.105731
  H       5.969283     -4.889457      8.587912
  H       3.731800     -5.671493      7.858558
  H       2.559618     -5.820894      4.951979
  H       0.707494     -4.206348      5.207282
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.001068097453
  N      -3.286146     -3.430558      2.117837
  C      -2.928125     -4.367502      1.050156
  C      -2.671144     -5.740661      1.657274
  N      -3.657268     -6.029545      2.740407
  C      -4.980488     -6.468237      2.193174
  C      -6.086978     -6.175077      3.200237
  N      -5.862299     -4.839882      3.771062
  Mo     -3.984384     -4.225905      3.799804
  N      -2.758738     -5.058515      5.128576
  C      -2.150634     -6.315187      4.684440
  C      -3.112757     -7.013049      3.725698
  H      -1.938882     -7.005800      5.517715
  H      -1.176800     -6.140057      4.190382
  H      -3.967577     -7.402489      4.295224
  H      -2.634475     -7.851325      3.186566
  H      -7.052821     -6.255528      2.666650
  H      -6.108194     -6.958866      3.984921
  H      -5.154637     -5.877160      1.282933
  H      -4.941619     -7.537161      1.915179
  H      -2.006009     -4.066442      0.522211
  H      -3.721982     -4.431606      0.276902
  H      -1.680926     -5.744187      2.129761
  H      -2.699973     -6.537111      0.890895
  C      -3.339619     -1.613745      0.372047
  C      -3.117808     -2.004449      1.837511
  C      -1.753833     -1.468891      2.382083
  C      -0.554056     -2.273201      1.972631
  C      -0.223578     -3.438811      2.685291
  C       0.861805     -4.226317      2.312239
  C       1.671750     -3.872392      1.223617
  C       2.867370     -4.722528      0.850219
  C       3.778359     -5.042609      2.017507
  C       4.262396     -4.018939      2.846255
  C       5.111768     -4.305281      3.915144
  C       5.491674     -5.624346      4.180672
  C       5.009829     -6.651583      3.368542
  C       4.159270     -6.360969      2.297346
  C       1.352374     -2.706303      0.518384
  C       0.253626     -1.921975      0.883566
  C      -7.846950     -4.971875      5.290466
  C      -7.055310     -4.153879      4.264750
  C      -7.957015     -3.654390      3.099396
  C      -9.032143     -2.704548      3.546221
  C     -10.357520     -3.123065      3.742824
  C     -11.331227     -2.242690      4.210520
  C     -11.016774     -0.906466      4.498084
  C     -12.077747      0.040459      5.012846
  C     -12.696198     -0.392854      6.326701
  C     -14.086398     -0.454926      6.481751
  C     -14.657344     -0.842003      7.697528
  C     -13.840640     -1.174464      8.779385
  C     -12.450699     -1.119133      8.635386
  C     -11.885691     -0.734572      7.419667
  C      -9.696830     -0.484396      4.300573
  C      -8.722081     -1.367255      3.832092
  C      -3.302284     -5.776311      7.462162
  C      -2.701792     -4.702750      6.544018
  C      -1.307069     -4.199815      7.029127
  C      -0.162853     -5.173175      6.926134
  C      -0.005208     -6.236914      7.826994
  C       1.039865     -7.152028      7.683659
  C       1.968597     -7.034734      6.642271
  C       3.110983     -8.006765      6.501735
  C       4.461610     -7.502269      6.982763
  C       5.607507     -8.273370      6.731540
  C       6.871407     -7.833706      7.127138
  C       7.010408     -6.613151      7.796409
  C       5.875817     -5.846534      8.065418
  C       4.612362     -6.287900      7.660997
  C       1.832177     -5.955579      5.757438
  C       0.789341     -5.042736      5.903608
  H      -4.312279     -1.979053      0.011917
  H      -2.556799     -2.019039     -0.285079
  H      -3.327421     -0.518975      0.269811
  H      -3.887334     -1.475398      2.431468
  H      -1.637405     -0.416588      2.075094
  H      -1.830931     -1.489676      3.480988
  H      -0.846383     -3.727210      3.535376
  H       1.104343     -5.121179      2.890852
  H       3.442140     -4.201586      0.066593
  H       2.526899     -5.670318      0.400797
  H       3.957391     -2.987533      2.654346
  H       5.474745     -3.495945      4.551649
  H       6.143986     -5.851539      5.024687
  H       5.291277     -7.685933      3.575867
  H       3.781307     -7.170310      1.667291
  H       1.978421     -2.401578     -0.324392
  H       0.030148     -1.012281      0.320191
  H      -7.185855     -5.297285      6.107139
  H      -8.666029     -4.377576      5.719556
  H      -8.292154     -5.867423      4.829978
  H      -6.680534     -3.246651      4.775335
  H      -7.290284     -3.157071      2.376868
  H      -8.409976     -4.520413      2.590723
  H     -10.626337     -4.159993      3.525455
  H     -12.353933     -2.596602      4.363138
  H     -11.632072      1.041864      5.131544
  H     -12.880287      0.145110      4.264799
  H     -14.729514     -0.198527      5.636051
  H     -15.743627     -0.887351      7.796791
  H     -14.283013     -1.479406      9.729341
  H     -11.803901     -1.380649      9.475179
  H     -10.799138     -0.707128      7.308696
  H      -9.430049      0.554141      4.513496
  H      -7.698907     -1.012520      3.681182
  H      -4.328176     -6.004762      7.138963
  H      -2.723522     -6.710371      7.446949
  H      -3.334451     -5.425885      8.504769
  H      -3.354178     -3.811692      6.637302
  H      -1.065678     -3.304834      6.435517
  H      -1.424002     -3.873728      8.076643
  H      -0.704799     -6.350124      8.657796
  H       1.140809     -7.972450      8.399154
  H       3.218551     -8.291380      5.441403
  H       2.869048     -8.936412      7.043400
  H       5.506036     -9.223604      6.200272
  H       7.751031     -8.442888      6.910132
  H       7.997742     -6.263922      8.103398
  H       5.972109     -4.893001      8.588382
  H       3.733397     -5.673103      7.860324
  H       2.560144     -5.820630      4.952881
  H       0.708680     -4.205353      5.207874
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.001068577378
  N      -3.286115     -3.429818      2.119358
  C      -2.928170     -4.366699      1.051557
  C      -2.670881     -5.739812      1.658584
  N      -3.657001     -6.028909      2.741683
  C      -4.980089     -6.467929      2.194366
  C      -6.086715     -6.174917      3.201315
  N      -5.862365     -4.839655      3.772143
  Mo     -3.984476     -4.225422      3.801155
  N      -2.758737     -5.057822      5.129934
  C      -2.150408     -6.314378      4.685787
  C      -3.112369     -7.012340      3.726966
  H      -1.938680     -7.005016      5.519053
  H      -1.176546     -6.139117      4.191835
  H      -3.967166     -7.401904      4.296442
  H      -2.633920     -7.850524      3.187843
  H      -7.052484     -6.255582      2.667628
  H      -6.107890     -6.958675      3.986026
  H      -5.154296     -5.877017      1.284027
  H      -4.940932     -7.536881      1.916520
  H      -2.006253     -4.065454      0.523382
  H      -3.722216     -4.430908      0.278504
  H      -1.680659     -5.743191      2.131065
  H      -2.699585     -6.536242      0.892182
  C      -3.340229     -1.612998      0.373562
  C      -3.117941     -2.003701      1.838970
  C      -1.753849     -1.468052      2.383105
  C      -0.554140     -2.272266      1.973311
  C      -0.223293     -3.437808      2.685904
  C       0.862102     -4.225175      2.312557
  C       1.671606     -3.871228      1.223616
  C       2.867119     -4.721338      0.849738
  C       3.777925     -5.042349      2.016895
  C       4.263444     -4.019090      2.845296
  C       5.112628     -4.306256      3.914107
  C       5.490852     -5.625756      4.179918
  C       5.007497     -6.652577      3.368155
  C       4.157144     -6.361135      2.297020
  C       1.351824     -2.705239      0.518406
  C       0.253130     -1.921025      0.883930
  C      -7.848270     -4.971743      5.289909
  C      -7.055733     -4.153647      4.264980
  C      -7.956354     -3.653989      3.098854
  C      -9.032379     -2.704768      3.544790
  C     -10.357775     -3.123962      3.739846
  C     -11.332379     -2.244155      4.206719
  C     -11.018835     -0.907866      4.494999
  C     -12.080735      0.038198      5.009368
  C     -12.696774     -0.394009      6.324743
  C     -14.086661     -0.459004      6.481385
  C     -14.655425     -0.845231      7.698451
  C     -13.836816     -1.173913      8.780022
  C     -12.447161     -1.115645      8.634444
  C     -11.884326     -0.731937      7.417450
  C      -9.698890     -0.485116      4.298997
  C      -8.723237     -1.367407      3.831321
  C      -3.301623     -5.775133      7.463790
  C      -2.701284     -4.701793      6.545298
  C      -1.306363     -4.198878      7.029798
  C      -0.162318     -5.172480      6.926945
  C      -0.004938     -6.236232      7.827809
  C       1.039859     -7.151673      7.684411
  C       1.968584     -7.034660      6.642998
  C       3.110365     -8.007355      6.502180
  C       4.461543     -7.503633      6.982449
  C       5.606972     -8.274941      6.729777
  C       6.871352     -7.836002      7.124665
  C       7.011295     -6.615956      7.794650
  C       5.877175     -5.849128      8.065079
  C       4.613239     -6.289772      7.661387
  C       1.832532     -5.955376      5.758250
  C       0.789963     -5.042252      5.904456
  H      -4.312875     -1.978534      0.013633
  H      -2.557457     -2.018012     -0.283790
  H      -3.328367     -0.518214      0.271421
  H      -3.887306     -1.474663      2.433144
  H      -1.637622     -0.415762      2.075984
  H      -1.830551     -1.488755      3.482037
  H      -0.845774     -3.726261      3.536198
  H       1.104934     -5.120002      2.891097
  H       3.442088     -4.200006      0.066526
  H       2.526405     -5.668737      0.399676
  H       3.959773     -2.987331      2.653146
  H       5.476791     -3.497220      4.550313
  H       6.143055     -5.853598      5.023840
  H       5.287602     -7.687243      3.575733
  H       3.778047     -7.170107      1.667179
  H       1.977561     -2.400492     -0.324594
  H       0.029372     -1.011364      0.320609
  H      -7.187790     -5.297462      6.106962
  H      -8.667547     -4.377444      5.718618
  H      -8.293311     -5.867111      4.828909
  H      -6.681353     -3.246517      4.776038
  H      -7.288976     -3.156149      2.377280
  H      -8.408342     -4.520043      2.589357
  H     -10.625862     -4.160954      3.521893
  H     -12.355101     -2.598542      4.358141
  H     -11.636612      1.040554      5.125828
  H     -12.884429      0.140142      4.262208
  H     -14.731260     -0.205581      5.635915
  H     -15.741497     -0.892881      7.798961
  H     -14.277483     -1.478160      9.730993
  H     -11.798875     -1.374208      9.474002
  H     -10.797957     -0.702236      7.305258
  H      -9.432855      0.553506      4.512437
  H      -7.700053     -1.012222      3.681552
  H      -4.327723     -6.003344      7.141090
  H      -2.723111     -6.709344      7.448376
  H      -3.333219     -5.424638      8.506394
  H      -3.353606     -3.810694      6.638615
  H      -1.064970     -3.304251      6.435656
  H      -1.422945     -3.872218      8.077176
  H      -0.704511     -6.349229      8.658651
  H       1.140556     -7.972166      8.399858
  H       3.217342     -8.292115      5.441816
  H       2.868074     -8.936828      7.043972
  H       5.504760     -9.224782      6.197943
  H       7.750565     -8.445370      6.906527
  H       7.998979     -6.267218      8.101067
  H       5.974265     -4.895992      8.588622
  H       3.734635     -5.674818      7.861818
  H       2.560497     -5.820633      4.953662
  H       0.709568     -4.204832      5.208733
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.001068562756
  N      -3.286189     -3.429140      2.120996
  C      -2.928186     -4.365789      1.052978
  C      -2.670546     -5.738910      1.659777
  N      -3.656690     -6.028358      2.742782
  C      -4.979589     -6.467729      2.195275
  C      -6.086419     -6.174972      3.202058
  N      -5.862485     -4.839663      3.772980
  Mo     -3.984653     -4.225151      3.802539
  N      -2.758875     -5.057420      5.131353
  C      -2.150196     -6.313731      4.686993
  C      -3.111925     -7.011766      3.728005
  H      -1.938382     -7.004504      5.520132
  H      -1.176333     -6.138151      4.193155
  H      -3.966691     -7.401535      4.297390
  H      -2.633246     -7.849799      3.188851
  H      -7.052089     -6.255851      2.668233
  H      -6.107536     -6.958749      3.986748
  H      -5.153817     -5.876936      1.284863
  H      -4.940083     -7.536690      1.917522
  H      -2.006439     -4.064201      0.524716
  H      -3.722355     -4.430067      0.280060
  H      -1.680335     -5.742182      2.132280
  H      -2.699067     -6.535228      0.893251
  C      -3.341414     -1.612131      0.375427
  C      -3.118368     -2.002975      1.840688
  C      -1.754133     -1.467114      2.384292
  C      -0.554483     -2.271246      1.974152
  C      -0.223233     -3.436672      2.686757
  C       0.862162     -4.223909      2.313132
  C       1.671208     -3.869983      1.223827
  C       2.866579     -4.720129      0.849518
  C       3.777350     -5.041829      2.016514
  C       4.263869     -4.018874      2.844709
  C       5.112970     -4.306626      3.913419
  C       5.490101     -5.626430      4.179341
  C       5.005743     -6.652941      3.367783
  C       4.155482     -6.360900      2.296728
  C       1.350999     -2.704149      0.518585
  C       0.252350     -1.920035      0.884441
  C      -7.849484     -4.971803      5.289282
  C      -7.056221     -4.153698      4.264939
  C      -7.955915     -3.654115      3.098063
  C      -9.032721     -2.705358      3.543073
  C     -10.358132     -3.125125      3.736844
  C     -11.333532     -2.245753      4.202861
  C     -11.020805     -0.909355      4.491559
  C     -12.083503      0.035988      5.005533
  C     -12.696834     -0.394789      6.322671
  C     -14.086356     -0.462731      6.481243
  C     -14.652640     -0.847824      7.699820
  C     -13.831879     -1.172411      8.780992
  C     -12.442547     -1.111163      8.633506
  C     -11.882186     -0.728596      7.415014
  C      -9.700866     -0.486023      4.296785
  C      -8.724412     -1.367882      3.829951
  C      -3.301022     -5.774648      7.465369
  C      -2.700929     -4.701320      6.546693
  C      -1.305824     -4.198474      7.030670
  C      -0.161916     -5.172243      6.927847
  C      -0.004668     -6.236018      7.828687
  C       1.039914     -7.151705      7.685137
  C       1.968539     -7.034900      6.643611
  C       3.109826     -8.008119      6.502466
  C       4.461469     -7.505015      6.982076
  C       5.606542     -8.276402      6.728107
  C       6.871311     -7.838010      7.122365
  C       7.011996     -6.618417      7.793004
  C       5.878231     -5.851508      8.064728
  C       4.613901     -6.291615      7.661684
  C       1.832690     -5.955509      5.758961
  C       0.790348     -5.042170      5.905308
  H      -4.314043     -1.978029      0.015825
  H      -2.558725     -2.016680     -0.282314
  H      -3.330070     -0.517321      0.273484
  H      -3.887548     -1.474140      2.435286
  H      -1.638136     -0.414851      2.077000
  H      -1.830405     -1.487682      3.483251
  H      -0.845402     -3.725192      3.537248
  H       1.105330     -5.118649      2.891656
  H       3.441652     -4.198556      0.066544
  H       2.525574     -5.667230      0.399060
  H       3.961098     -2.986875      2.652425
  H       5.477969     -3.497830      4.549450
  H       6.142233     -5.854730      5.023192
  H       5.285003     -7.687823      3.575431
  H       3.775667     -7.169592      1.666960
  H       1.976399     -2.399426     -0.324675
  H       0.028284     -1.010439      0.321139
  H      -7.189525     -5.297482      6.106778
  H      -8.669070     -4.377550      5.717457
  H      -8.294163     -5.867203      4.827996
  H      -6.682283     -3.246530      4.776244
  H      -7.287967     -3.155940      2.377247
  H      -8.407105     -4.520236      2.587975
  H     -10.625608     -4.162199      3.518537
  H     -12.356258     -2.600565      4.353269
  H     -11.640916      1.039311      5.119452
  H     -12.888501      0.135038      4.259408
  H     -14.732649     -0.212507      5.636116
  H     -15.738464     -0.897803      7.801836
  H     -14.270611     -1.475759      9.733145
  H     -11.792581     -1.366520      9.472749
  H     -10.796035     -0.696581      7.301340
  H      -9.435491      0.552716      4.510464
  H      -7.701245     -1.012279      3.681080
  H      -4.327353     -6.002577      7.143209
  H      -2.722737     -6.708989      7.449513
  H      -3.331967     -5.424297      8.508046
  H      -3.353219     -3.810230      6.640200
  H      -1.064447     -3.304084      6.436157
  H      -1.422105     -3.871426      8.077964
  H      -0.704172     -6.348883      8.659600
  H       1.140501     -7.972248      8.400543
  H       3.216274     -8.292939      5.442059
  H       2.867294     -8.937452      7.044384
  H       5.503734     -9.225872      6.195726
  H       7.750221     -8.447449      6.903211
  H       7.999970     -6.270068      8.098934
  H       5.975921     -4.898714      8.588780
  H       3.735583     -5.676601      7.863149
  H       2.560583     -5.820907      4.954282
  H       0.710084     -4.204699      5.209630
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.001068466569
  N      -3.286172     -3.428437      2.123016
  C      -2.928086     -4.364740      1.054689
  C      -2.670202     -5.737941      1.661142
  N      -3.656439     -6.027766      2.743980
  C      -4.979139     -6.467391      2.196175
  C      -6.086221     -6.174846      3.202727
  N      -5.862669     -4.839521      3.773782
  Mo     -3.984848     -4.224918      3.804201
  N      -2.759153     -5.057217      5.133086
  C      -2.150144     -6.313238      4.688362
  C      -3.111641     -7.011226      3.729121
  H      -1.938262     -7.004259      5.521289
  H      -1.176266     -6.137309      4.194675
  H      -3.966418     -7.401185      4.298362
  H      -2.632750     -7.849111      3.189923
  H      -7.051772     -6.255877      2.668720
  H      -6.107347     -6.958659      3.987377
  H      -5.153288     -5.876682      1.285692
  H      -4.939331     -7.536355      1.918487
  H      -2.006458     -4.062769      0.526451
  H      -3.722337     -4.428970      0.281854
  H      -1.680027     -5.741220      2.133715
  H      -2.698546     -6.534065      0.894410
  C      -3.342952     -1.611049      0.377921
  C      -3.118786     -2.002198      1.842925
  C      -1.754298     -1.466143      2.385787
  C      -0.554771     -2.270241      1.975178
  C      -0.223045     -3.435514      2.687823
  C       0.862296     -4.222647      2.313837
  C       1.670779     -3.868792      1.224069
  C       2.865970     -4.718991      0.849248
  C       3.776836     -5.041315      2.016003
  C       4.264409     -4.018601      2.843882
  C       5.113487     -4.306867      3.912465
  C       5.489531     -5.626957      4.178568
  C       5.004146     -6.653210      3.367304
  C       4.153913     -6.360644      2.296359
  C       1.350079     -2.703149      0.518773
  C       0.251512     -1.919105      0.885049
  C      -7.850701     -4.971553      5.288705
  C      -7.056757     -4.153543      4.264813
  C      -7.955583     -3.654160      3.097170
  C      -9.033210     -2.705888      3.541208
  C     -10.358602     -3.126307      3.733689
  C     -11.334881     -2.247416      4.198756
  C     -11.023091     -0.910865      4.487774
  C     -12.086693      0.033724      5.001205
  C     -12.697091     -0.395442      6.320260
  C     -14.086191     -0.467476      6.480656
  C     -14.649779     -0.851354      7.700869
  C     -13.826702     -1.170588      8.781866
  C     -12.437747     -1.105178      8.632585
  C     -11.880077     -0.723856      7.412475
  C      -9.703184     -0.486869      4.294246
  C      -8.725844     -1.368260      3.828360
  C      -3.300288     -5.774449      7.467283
  C      -2.700485     -4.701109      6.548404
  C      -1.305106     -4.198461      7.031730
  C      -0.161373     -5.172421      6.928822
  C      -0.004207     -6.236252      7.829603
  C       1.040152     -7.152175      7.685820
  C       1.968621     -7.035552      6.644130
  C       3.109489     -8.009207      6.502625
  C       4.461556     -7.506528      6.981501
  C       5.606378     -8.277822      6.726194
  C       6.871475     -7.839802      7.119817
  C       7.012742     -6.620665      7.791154
  C       5.879231     -5.853845      8.064213
  C       4.614564     -6.293586      7.661809
  C       1.832924     -5.956037      5.759613
  C       0.790820     -5.042481      5.906186
  H      -4.315630     -1.977344      0.018860
  H      -2.560485     -2.015030     -0.280442
  H      -3.332206     -0.516206      0.276278
  H      -3.887659     -1.473693      2.438218
  H      -1.638515     -0.413913      2.078313
  H      -1.830023     -1.486557      3.484781
  H      -0.844820     -3.724086      3.538575
  H       1.105887     -5.117249      2.892381
  H       3.441052     -4.197192      0.066434
  H       2.524645     -5.665820      0.398467
  H       3.962538     -2.986374      2.651391
  H       5.479386     -3.498280      4.548242
  H       6.141617     -5.855646      5.022347
  H       5.282594     -7.688289      3.575049
  H       3.773347     -7.169111      1.666757
  H       1.975049     -2.398485     -0.324829
  H       0.027073     -1.009599      0.321747
  H      -7.191246     -5.296970      6.106716
  H      -8.670668     -4.377334      5.716196
  H      -8.294898     -5.867120      4.827280
  H      -6.683256     -3.246244      4.776219
  H      -7.287099     -3.155673      2.377058
  H      -8.406006     -4.520363      2.586538
  H     -10.625404     -4.163488      3.515073
  H     -12.357592     -2.602727      4.348103
  H     -11.645833      1.038118      5.112295
  H     -12.893069      0.129510      4.256168
  H     -14.734312     -0.221414      5.635706
  H     -15.735318     -0.904578      7.804306
  H     -14.263325     -1.472971      9.735292
  H     -11.785982     -1.356310      9.471704
  H     -10.794171     -0.688577      7.297425
  H      -9.438549      0.552031      4.508056
  H      -7.702729     -1.012138      3.680366
  H      -4.326958     -6.001891      7.145872
  H      -2.722379     -6.709009      7.450709
  H      -3.330279     -5.424383      8.510087
  H      -3.352644     -3.809978      6.642232
  H      -1.063754     -3.304278      6.436888
  H      -1.420991     -3.871078      8.078968
  H      -0.703606     -6.349032      8.660612
  H       1.140672     -7.972772      8.401171
  H       3.215360     -8.294165      5.442200
  H       2.866855     -8.938357      7.044809
  H       5.503087     -9.226901      6.193206
  H       7.750185     -8.449150      6.899615
  H       8.000965     -6.272609      8.096607
  H       5.977360     -4.901378      8.588781
  H       3.736453     -5.678622      7.864332
  H       2.560711     -5.821543      4.954819
  H       0.710625     -4.204928      5.210598
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.001069249088
  N      -3.286238     -3.428197      2.123957
  C      -2.927999     -4.364206      1.055416
  C      -2.670040     -5.737502      1.661610
  N      -3.656369     -6.027582      2.744299
  C      -4.978943     -6.467287      2.196243
  C      -6.086207     -6.174887      3.202632
  N      -5.862875     -4.839571      3.773791
  Mo     -3.985064     -4.224980      3.804887
  N      -2.759497     -5.057394      5.133862
  C      -2.150263     -6.313197      4.688824
  C      -3.111600     -7.011117      3.729377
  H      -1.938299     -7.004425      5.521566
  H      -1.176386     -6.136999      4.195229
  H      -3.966404     -7.401205      4.298489
  H      -2.632575     -7.848901      3.190141
  H      -7.051680     -6.255987      2.668500
  H      -6.107348     -6.958739      3.987242
  H      -5.152989     -5.876562      1.285751
  H      -4.938988     -7.536235      1.918523
  H      -2.006375     -4.061984      0.527321
  H      -3.722215     -4.428346      0.282540
  H      -1.679903     -5.740827      2.134264
  H      -2.698264     -6.533472      0.894716
  C      -3.344021     -1.610455      0.379309
  C      -3.119176     -2.001885      1.844124
  C      -1.754561     -1.465696      2.386603
  C      -0.555068     -2.269762      1.975803
  C      -0.223141     -3.434967      2.688474
  C       0.862176     -4.222051      2.314343
  C       1.670441     -3.868221      1.224395
  C       2.865577     -4.718420      0.849390
  C       3.776525     -5.040913      2.016038
  C       4.264170     -4.018277      2.843975
  C       5.113284     -4.306656      3.912494
  C       5.489295     -5.626786      4.178465
  C       5.003862     -6.652954      3.367131
  C       4.153585     -6.360271      2.296244
  C       1.349543     -2.702656      0.519074
  C       0.250993     -1.918646      0.885516
  C      -7.851264     -4.971539      5.288221
  C      -7.057137     -4.153614      4.264394
  C      -7.955698     -3.654493      3.096431
  C      -9.033624     -2.706356      3.540040
  C     -10.359004     -3.127013      3.732079
  C     -11.335623     -2.248269      4.196713
  C     -11.024201     -0.911635      4.485720
  C     -12.088145      0.032682      4.998940
  C     -12.696720     -0.395479      6.319183
  C     -14.085551     -0.469948      6.480756
  C     -14.647454     -0.853065      7.701992
  C     -13.822932     -1.169057      8.782834
  C     -12.434218     -1.101164      8.632390
  C     -11.878232     -0.720626      7.411271
  C      -9.704313     -0.487387      4.292601
  C      -8.726630     -1.368639      3.827157
  C      -3.300031     -5.774876      7.468089
  C      -2.700451     -4.701413      6.549191
  C      -1.304953     -4.198849      7.032251
  C      -0.161263     -5.172840      6.929230
  C      -0.004052     -6.236697      7.829981
  C       1.040257     -7.152654      7.686080
  C       1.968629     -7.036061      6.644295
  C       3.109421     -8.009792      6.502650
  C       4.461595     -7.507129      6.981253
  C       5.606402     -8.278292      6.725474
  C       6.871567     -7.840294      7.118897
  C       7.012927     -6.621316      7.790505
  C       5.879439     -5.854631      8.064038
  C       4.614697     -6.294352      7.661831
  C       1.832904     -5.956516      5.759825
  C       0.790856     -5.042916      5.906522
  H      -4.316743     -1.976955      0.020572
  H      -2.561710     -2.014088     -0.279460
  H      -3.333605     -0.515590      0.277887
  H      -3.887900     -1.473685      2.439888
  H      -1.638877     -0.413486      2.079037
  H      -1.830042     -1.486023      3.485614
  H      -0.844771     -3.723582      3.539315
  H       1.105952     -5.116597      2.892892
  H       3.440616     -4.196534      0.066600
  H       2.524176     -5.665176      0.398515
  H       3.962334     -2.986026      2.651559
  H       5.479269     -3.498153      4.548329
  H       6.141392     -5.855553      5.022216
  H       5.282309     -7.688058      3.574746
  H       3.772993     -7.168680      1.666584
  H       1.974327     -2.398009     -0.324670
  H       0.026383     -1.009191      0.322199
  H      -7.192004     -5.296597      6.106531
  H      -8.671510     -4.377390      5.715273
  H      -8.295076     -5.867329      4.826863
  H      -6.683867     -3.246169      4.775709
  H      -7.287062     -3.155977      2.376477
  H      -8.405884     -4.520772      2.585721
  H     -10.625555     -4.164252      3.513435
  H     -12.358324     -2.603772      4.345679
  H     -11.648140      1.037633      5.108314
  H     -12.895386      0.126670      4.254627
  H     -14.734814     -0.226398      5.635956
  H     -15.732810     -0.908225      7.806346
  H     -14.258235     -1.470840      9.737053
  H     -11.781333     -1.349730      9.471401
  H     -10.792484     -0.683390      7.295337
  H      -9.439963      0.551602      4.506325
  H      -7.703553     -1.012292      3.679434
  H      -4.326874     -6.002077      7.147069
  H      -2.722273     -6.709519      7.451017
  H      -3.329511     -5.425072      8.510997
  H      -3.352564     -3.810288      6.643278
  H      -1.063650     -3.304676      6.437372
  H      -1.420685     -3.871443      8.079501
  H      -0.703386     -6.349488      8.661042
  H       1.140808     -7.973264      8.401412
  H       3.215076     -8.294872      5.442243
  H       2.866841     -8.938844      7.045030
  H       5.503014     -9.227230      6.192253
  H       7.750277     -8.449511      6.898333
  H       8.001211     -6.273301      8.095807
  H       5.977605     -4.902275      8.588798
  H       3.736613     -5.679475      7.864738
  H       2.560627     -5.822026      4.954971
  H       0.710611     -4.205325      5.210985
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.000989164710
  N      -3.287972     -3.419636      2.126554
  C      -2.930059     -4.349617      1.052733
  C      -2.668348     -5.724997      1.652302
  N      -3.652351     -6.021511      2.735351
  C      -4.974442     -6.462657      2.187132
  C      -6.081840     -6.175263      3.194849
  N      -5.861115     -4.840875      3.769138
  Mo     -3.984320     -4.224155      3.804468
  N      -2.757766     -5.060090      5.130751
  C      -2.143279     -6.310285      4.677248
  C      -3.103263     -7.007241      3.715731
  H      -1.926957     -7.005612      5.505487
  H      -1.170849     -6.126897      4.183372
  H      -3.956090     -7.402433      4.284301
  H      -2.622068     -7.841299      3.172631
  H      -7.047514     -6.257105      2.661253
  H      -6.100509     -6.961128      3.977526
  H      -5.150322     -5.869909      1.278328
  H      -4.932328     -7.530737      1.906515
  H      -2.009772     -4.042883      0.524941
  H      -3.725467     -4.411577      0.280941
  H      -1.677308     -5.728622      2.123162
  H      -2.696245     -6.517563      0.881882
  C      -3.354485     -1.593403      0.391950
  C      -3.121995     -1.992060      1.853506
  C      -1.753590     -1.460292      2.391423
  C      -0.559577     -2.271823      1.979073
  C      -0.233595     -3.437881      2.693170
  C       0.843671     -4.234302      2.316126
  C       1.649542     -3.889637      1.221375
  C       2.833664     -4.752675      0.841145
  C       3.746779     -5.084793      2.003549
  C       4.242883     -4.067894      2.833505
  C       5.093135     -4.365039      3.898687
  C       5.461993     -5.688343      4.158999
  C       4.968694     -6.708740      3.345205
  C       4.117100     -6.407239      2.277737
  C       1.335294     -2.722869      0.515214
  C       0.244767     -1.929026      0.885055
  C      -7.847985     -4.975964      5.285113
  C      -7.056307     -4.157132      4.260065
  C      -7.956922     -3.660065      3.092812
  C      -9.033179     -2.710070      3.536770
  C     -10.358978     -3.128809      3.730225
  C     -11.334073     -2.248482      4.195188
  C     -11.020749     -0.911984      4.482822
  C     -12.082735      0.033877      4.997287
  C     -12.684742     -0.390454      6.321864
  C     -14.072497     -0.473937      6.487907
  C     -14.628045     -0.854564      7.712850
  C     -13.798170     -1.158821      8.792912
  C     -12.410371     -1.081556      8.638112
  C     -11.860752     -0.703693      7.413309
  C      -9.700522     -0.489547      4.287891
  C      -8.724353     -1.372475      3.822413
  C      -3.298584     -5.804475      7.455609
  C      -2.704289     -4.717119      6.549486
  C      -1.314098     -4.210023      7.043060
  C      -0.160385     -5.170304      6.925934
  C      -0.000289     -6.254661      7.801498
  C       1.053889     -7.156937      7.643656
  C       1.991904     -7.003501      6.615246
  C       3.144650     -7.960999      6.460473
  C       4.481966     -7.463175      6.983973
  C       5.641387     -8.205504      6.711509
  C       6.891578     -7.775166      7.155365
  C       7.004762     -6.588912      7.888077
  C       5.857022     -5.848442      8.173614
  C       4.606237     -6.282826      7.724750
  C       1.853770     -5.902944      5.757626
  C       0.799489     -5.005439      5.915606
  H      -4.329298     -1.958036      0.036967
  H      -2.575931     -1.994394     -0.272941
  H      -3.344042     -0.498104      0.295434
  H      -3.887064     -1.466680      2.456502
  H      -1.633469     -0.409194      2.081910
  H      -1.826432     -1.478574      3.490620
  H      -0.854603     -3.720706      3.546393
  H       1.082648     -5.129731      2.895280
  H       3.410469     -4.237187      0.055380
  H       2.479772     -5.695798      0.392317
  H       3.946876     -3.033221      2.645222
  H       5.465914     -3.561152      4.536421
  H       6.114440     -5.923790      5.000651
  H       5.242036     -7.746165      3.547898
  H       3.730389     -7.211267      1.646159
  H       1.958171     -2.425557     -0.332533
  H       0.024284     -1.019488      0.320254
  H      -7.187648     -5.297533      6.103907
  H      -8.670150     -4.383595      5.710938
  H      -8.288653     -5.873949      4.825068
  H      -6.684384     -3.248432      4.770045
  H      -7.289353     -3.163413      2.370588
  H      -8.409392     -4.526489      2.584473
  H     -10.627466     -4.165720      3.512377
  H     -12.357065     -2.602770      4.345032
  H     -11.642836      1.039371      5.101583
  H     -12.893321      0.124637      4.256261
  H     -14.726102     -0.239151      5.643999
  H     -15.712655     -0.916838      7.820679
  H     -14.228524     -1.458695      9.749985
  H     -11.753362     -1.320644      9.476683
  H     -10.775648     -0.658894      7.294025
  H      -9.434588      0.549384      4.499845
  H      -7.701219     -1.017009      3.672941
  H      -4.323207     -6.035091      7.129985
  H      -2.714446     -6.734925      7.429578
  H      -3.332551     -5.466204      8.502189
  H      -3.362854     -3.831700      6.651114
  H      -1.080174     -3.302848      6.465093
  H      -1.435543     -3.902620      8.095738
  H      -0.706382     -6.395788      8.622450
  H       1.155907     -7.994586      8.338753
  H       3.272842     -8.207428      5.392974
  H       2.901521     -8.910571      6.965882
  H       5.560287     -9.128633      6.131269
  H       7.782039     -8.363187      6.924687
  H       7.982355     -6.246247      8.231532
  H       5.932374     -4.921574      8.745637
  H       3.716458     -5.689800      7.941220
  H       2.588152     -5.740157      4.964067
  H       0.716701     -4.151396      5.240674
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.999990935016
  N      -3.299120     -3.446787      2.093454
  C      -2.944710     -4.385350      1.026332
  C      -2.673257     -5.753950      1.637374
  N      -3.648253     -6.043351      2.730317
  C      -4.974020     -6.491137      2.196430
  C      -6.074268     -6.197825      3.210703
  N      -5.851715     -4.858100      3.771287
  Mo     -3.977038     -4.236641      3.785708
  N      -2.740950     -5.059642      5.112121
  C      -2.125406     -6.311366      4.664120
  C      -3.089408     -7.019266      3.714784
  H      -1.901008     -6.999422      5.496210
  H      -1.156823     -6.128586      4.162473
  H      -3.937108     -7.412672      4.292170
  H      -2.609449     -7.856352      3.175243
  H      -7.044119     -6.286419      2.685788
  H      -6.084424     -6.976954      4.000298
  H      -5.158223     -5.905246      1.284853
  H      -4.932605     -7.561151      1.923127
  H      -2.029338     -4.080366      0.488937
  H      -3.745251     -4.458322      0.260844
  H      -1.678524     -5.748780      2.100714
  H      -2.703706     -6.554081      0.874920
  C      -3.420499     -1.647610      0.335678
  C      -3.160160     -2.020429      1.799225
  C      -1.793173     -1.456529      2.307301
  C      -0.591977     -2.255119      1.891109
  C      -0.225356     -3.392661      2.630936
  C       0.858903     -4.178219      2.251564
  C       1.628559     -3.852912      1.125378
  C       2.818357     -4.704594      0.738719
  C       3.780271     -4.967183      1.879297
  C       4.262676     -3.907906      2.662964
  C       5.159645     -4.140141      3.705739
  C       5.590789     -5.439474      3.989087
  C       5.112605     -6.501681      3.221057
  C       4.213396     -6.265394      2.176474
  C       1.273075     -2.714726      0.392431
  C       0.178279     -1.929375      0.767860
  C      -7.815842     -4.982376      5.317933
  C      -7.042457     -4.172992      4.271405
  C      -7.963379     -3.692114      3.113353
  C      -9.025471     -2.728747      3.563191
  C     -10.350836     -3.134662      3.784477
  C     -11.311153     -2.241248      4.255591
  C     -10.982991     -0.903758      4.520793
  C     -12.029086      0.059007      5.037508
  C     -12.649642     -0.364175      6.353605
  C     -14.040009     -0.423354      6.508058
  C     -14.612170     -0.802549      7.725862
  C     -13.796502     -1.129398      8.810159
  C     -12.406365     -1.076370      8.666842
  C     -11.840221     -0.700089      7.449107
  C      -9.663170     -0.494067      4.297803
  C      -8.701792     -1.390151      3.826944
  C      -3.310223     -5.808598      7.427486
  C      -2.701160     -4.720634      6.531972
  C      -1.315249     -4.223242      7.047812
  C      -0.164580     -5.187521      6.934375
  C      -0.036628     -6.296830      7.783909
  C       1.011345     -7.205972      7.627108
  C       1.981151     -7.029777      6.632412
  C       3.129923     -7.992836      6.482000
  C       4.441416     -7.544805      7.105924
  C       5.609746     -8.272171      6.835620
  C       6.830613     -7.902278      7.394332
  C       6.911501     -6.779470      8.224697
  C       5.756839     -6.045298      8.496559
  C       4.531559     -6.427023      7.942261
  C       1.877505     -5.902895      5.804648
  C       0.823145     -5.003675      5.954751
  H      -4.395534     -2.031169      0.001730
  H      -2.646837     -2.048629     -0.334897
  H      -3.426622     -0.553988      0.221632
  H      -3.925578     -1.499536      2.405634
  H      -1.695561     -0.409787      1.975901
  H      -1.849281     -1.454928      3.407675
  H      -0.819058     -3.660831      3.508108
  H       1.130408     -5.050416      2.851620
  H       3.354447     -4.208702     -0.087508
  H       2.472656     -5.673292      0.340617
  H       3.918743     -2.891672      2.456748
  H       5.520298     -3.304060      4.308073
  H       6.279816     -5.624237      4.814068
  H       5.435334     -7.521024      3.442008
  H       3.838745     -7.102495      1.581631
  H       1.866983     -2.432454     -0.480847
  H      -0.074986     -1.042476      0.181237
  H      -7.143425     -5.290740      6.131869
  H      -8.635058     -4.388010      5.746714
  H      -8.258495     -5.887900      4.874915
  H      -6.665813     -3.257185      4.764944
  H      -7.308699     -3.210769      2.369318
  H      -8.430460     -4.564403      2.628850
  H     -10.630782     -4.172130      3.584328
  H     -12.333836     -2.586076      4.427814
  H     -11.568606      1.053871      5.154040
  H     -12.831565      0.174648      4.290962
  H     -14.682446     -0.170446      5.660818
  H     -15.698571     -0.845667      7.824707
  H     -14.239780     -1.428170      9.761666
  H     -11.760494     -1.332812      9.508913
  H     -10.753551     -0.674007      7.338917
  H      -9.385455      0.545177      4.492489
  H      -7.678897     -1.043745      3.655976
  H      -4.330359     -6.036993      7.086502
  H      -2.727192     -6.739904      7.408102
  H      -3.358836     -5.472114      8.474013
  H      -3.357046     -3.832681      6.629500
  H      -1.070365     -3.308339      6.486909
  H      -1.450228     -3.931585      8.103291
  H      -0.767348     -6.455492      8.579758
  H       1.085188     -8.065428      8.298762
  H       3.310576     -8.182744      5.410723
  H       2.850736     -8.965109      6.921505
  H       5.555156     -9.146378      6.181397
  H       7.727681     -8.483679      7.172733
  H       7.869530     -6.481492      8.654168
  H       5.805477     -5.167687      9.144165
  H       3.634391     -5.844436      8.156943
  H       2.635657     -5.724162      5.037370
  H       0.764461     -4.131674      5.300506
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.000957238289
  N      -3.286596     -3.448342      2.115068
  C      -2.926889     -4.400647      1.061558
  C      -2.657846     -5.761497      1.690256
  N      -3.638691     -6.038709      2.781430
  C      -4.961240     -6.494059      2.246147
  C      -6.065929     -6.191550      3.252536
  N      -5.847533     -4.845939      3.800917
  Mo     -3.973474     -4.220012      3.812785
  N      -2.739765     -5.024874      5.151303
  C      -2.124822     -6.284270      4.724482
  C      -3.085221     -7.003321      3.780051
  H      -1.905584     -6.960508      5.567450
  H      -1.153726     -6.110083      4.224611
  H      -3.935928     -7.388885      4.358317
  H      -2.603448     -7.847042      3.252620
  H      -7.033169     -6.286670      2.723893
  H      -6.079391     -6.962637      4.049856
  H      -5.142374     -5.918784      1.327157
  H      -4.916829     -7.567081      1.985229
  H      -2.009500     -4.102335      0.523914
  H      -3.724046     -4.483174      0.293450
  H      -1.665475     -5.750118      2.158579
  H      -2.684070     -6.570844      0.937418
  C      -3.371100     -1.665885      0.335743
  C      -3.135616     -2.026067      1.807028
  C      -1.774268     -1.465288      2.332241
  C      -0.569300     -2.269731      1.939186
  C      -0.222302     -3.409547      2.685052
  C       0.870110     -4.195623      2.330149
  C       1.670210     -3.865932      1.227165
  C       2.877567     -4.709969      0.880221
  C       3.795931     -4.968915      2.056805
  C       4.254902     -3.905630      2.849280
  C       5.105676     -4.134297      3.930747
  C       5.512574     -5.434317      4.245406
  C       5.057521     -6.500471      3.468463
  C       4.205159     -6.267606      2.384608
  C       1.332199     -2.727695      0.486012
  C       0.227000     -1.944554      0.833567
  C      -7.827494     -4.963949      5.327531
  C      -7.043109     -4.158481      4.286496
  C      -7.951060     -3.683123      3.115933
  C      -9.027411     -2.728975      3.550388
  C     -10.351823     -3.146784      3.754655
  C     -11.326113     -2.261646      4.212071
  C     -11.013202     -0.921230      4.481152
  C     -12.074476      0.030904      4.985661
  C     -12.697340     -0.391497      6.300877
  C     -14.087938     -0.460007      6.449480
  C     -14.662882     -0.838547      7.666077
  C     -13.849813     -1.155912      8.755200
  C     -12.459522     -1.094020      8.617688
  C     -11.890502     -0.718064      7.401163
  C      -9.694321     -0.499819      4.275534
  C      -8.719012     -1.387410      3.817359
  C      -3.295962     -5.715255      7.489372
  C      -2.687167     -4.653486      6.562895
  C      -1.290187     -4.155151      7.046388
  C      -0.150953     -5.132766      6.929891
  C      -0.004008     -6.216316      7.808673
  C       1.022592     -7.147239      7.636994
  C       1.944302     -7.025432      6.589815
  C       3.056618     -8.025270      6.408671
  C       4.422245     -7.584389      6.908979
  C       5.546936     -8.363393      6.597723
  C       6.819726     -7.991678      7.027210
  C       6.993671     -6.822746      7.775398
  C       5.881890     -6.041640      8.092859
  C       4.606477     -6.421012      7.663919
  C       1.824540     -5.922022      5.732893
  C       0.798877     -4.994405      5.906371
  H      -4.342179     -2.048060     -0.010904
  H      -2.588412     -2.075482     -0.318805
  H      -3.371120     -0.573204      0.212555
  H      -3.907221     -1.494133      2.395563
  H      -1.668224     -0.420434      1.997250
  H      -1.846604     -1.457994      3.431622
  H      -0.836167     -3.677947      3.548101
  H       1.125625     -5.070557      2.933027
  H       3.441853     -4.209544      0.075878
  H       2.550447     -5.679327      0.468319
  H       3.927385     -2.888887      2.619910
  H       5.447613     -3.294728      4.539057
  H       6.165123     -5.616789      5.100135
  H       5.360693     -7.520289      3.713921
  H       3.847063     -7.107267      1.783362
  H       1.950679     -2.441804     -0.368887
  H      -0.009695     -1.055125      0.243841
  H      -7.162562     -5.272494      6.147646
  H      -8.648745     -4.367282      5.749167
  H      -8.269083     -5.869199      4.882762
  H      -6.671923     -3.241086      4.781462
  H      -7.289164     -3.196626      2.381662
  H      -8.403002     -4.559953      2.625091
  H     -10.619204     -4.187068      3.552036
  H     -12.347933     -2.615071      4.371647
  H     -11.627504      1.032464      5.098110
  H     -12.874622      0.131268      4.234462
  H     -14.728117     -0.215448      5.598047
  H     -15.749411     -0.888986      7.760372
  H     -14.295272     -1.453973      9.705883
  H     -11.815528     -1.343611      9.463209
  H     -10.803554     -0.685826      7.295334
  H      -9.428793      0.541887      4.474139
  H      -7.696554     -1.033313      3.660175
  H      -4.321555     -5.942465      7.164297
  H      -2.721455     -6.651944      7.485745
  H      -3.330822     -5.354321      8.528301
  H      -3.335691     -3.758539      6.645610
  H      -1.048182     -3.257692      6.456898
  H      -1.401866     -3.835331      8.096413
  H      -0.701957     -6.337216      8.639619
  H       1.110843     -7.987537      8.330742
  H       3.154948     -8.270570      5.337835
  H       2.785966     -8.967977      6.913005
  H       5.419216     -9.273100      6.004824
  H       7.681632     -8.610615      6.770276
  H       7.990067     -6.524368      8.105785
  H       6.005036     -5.127510      8.677003
  H       3.744122     -5.798801      7.908248
  H       2.547481     -5.784349      4.924434
  H       0.726038     -4.141856      5.228338
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.000267636477
  N      -3.262922     -3.373727      2.148340
  C      -2.895736     -4.302749      1.076969
  C      -2.635549     -5.678179      1.678539
  N      -3.624966     -5.977337      2.756176
  C      -4.942577     -6.421115      2.200022
  C      -6.055292     -6.138130      3.202491
  N      -5.840802     -4.804116      3.779796
  Mo     -3.966508     -4.180204      3.822116
  N      -2.742173     -5.010073      5.153692
  C      -2.127888     -6.263644      4.708349
  C      -3.081768     -6.962150      3.741557
  H      -1.915862     -6.955999      5.539934
  H      -1.153119     -6.082268      4.218684
  H      -3.938145     -7.356888      4.305172
  H      -2.596951     -7.796781      3.202463
  H      -7.018103     -6.221492      2.663953
  H      -6.075900     -6.925259      3.983865
  H      -5.115522     -5.827831      1.290965
  H      -4.896270     -7.488798      1.918547
  H      -1.971297     -3.994778      0.557019
  H      -3.684526     -4.365019      0.298382
  H      -1.647497     -5.679560      2.155428
  H      -2.656914     -6.470760      0.907910
  C      -3.295014     -1.525662      0.431512
  C      -3.076864     -1.946316      1.889274
  C      -1.704014     -1.444628      2.445150
  C      -0.519554     -2.257671      2.008705
  C      -0.223673     -3.463804      2.667726
  C       0.836710     -4.266077      2.256470
  C       1.661080     -3.883333      1.188175
  C       2.828151     -4.753184      0.772066
  C       3.709052     -5.188506      1.925196
  C       4.203202     -4.248233      2.842111
  C       5.016244     -4.644360      3.904302
  C       5.350501     -5.991744      4.072613
  C       4.862882     -6.935719      3.168266
  C       4.046719     -6.535420      2.106099
  C       1.381561     -2.673502      0.542685
  C       0.301865     -1.878320      0.939836
  C      -7.832160     -4.954698      5.286929
  C      -7.040793     -4.127543      4.268453
  C      -7.939610     -3.631983      3.099147
  C      -9.028190     -2.696098      3.542903
  C     -10.350916     -3.130015      3.723075
  C     -11.338611     -2.263775      4.187648
  C     -11.041268     -0.926824      4.489519
  C     -12.117459      0.004184      5.001491
  C     -12.748931     -0.451572      6.301415
  C     -14.140041     -0.537706      6.434720
  C     -14.722730     -0.947319      7.637475
  C     -13.917093     -1.278605      8.727896
  C     -12.526163     -1.199102      8.605689
  C     -11.949415     -0.792033      7.402905
  C      -9.723851     -0.489360      4.308775
  C      -8.735224     -1.357933      3.842464
  C      -3.281793     -5.706784      7.497559
  C      -2.679899     -4.644501      6.566549
  C      -1.281816     -4.136359      7.038548
  C      -0.140002     -5.114705      6.958562
  C       0.032743     -6.137109      7.903580
  C       1.077901     -7.055615      7.786547
  C       1.986616     -6.988701      6.723111
  C       3.126011     -7.967524      6.608129
  C       4.487173     -7.440842      7.033255
  C       5.628950     -8.220580      6.787232
  C       6.903149     -7.756395      7.119348
  C       7.055482     -6.507291      7.730403
  C       5.925057     -5.734646      8.000922
  C       4.651978     -6.197623      7.653669
  C       1.833801     -5.952234      5.791379
  C       0.795967     -5.030270      5.916098
  H      -4.273262     -1.870720      0.066607
  H      -2.519047     -1.929977     -0.234344
  H      -3.267420     -0.429500      0.349264
  H      -3.837927     -1.417836      2.494569
  H      -1.570656     -0.385921      2.168726
  H      -1.779639     -1.496529      3.543024
  H      -0.858564     -3.776165      3.500207
  H       1.049885     -5.195195      2.790807
  H       3.433087     -4.205039      0.030800
  H       2.456613     -5.654913      0.257523
  H       3.932050     -3.196237      2.726620
  H       5.386245     -3.899574      4.611595
  H       5.972292     -6.305876      4.912128
  H       5.109930     -7.990975      3.297743
  H       3.661133     -7.280556      1.405403
  H       2.019311     -2.346999     -0.282999
  H       0.105246     -0.937686      0.418872
  H      -7.173496     -5.275278      6.107477
  H      -8.659682     -4.368686      5.711257
  H      -8.265518     -5.853555      4.821662
  H      -6.676160     -3.218618      4.783357
  H      -7.272914     -3.124602      2.383586
  H      -8.381001     -4.499678      2.583294
  H     -10.607013     -4.167841      3.494853
  H     -12.358890     -2.629996      4.326835
  H     -11.682880      1.008069      5.138810
  H     -12.911043      0.110469      4.244170
  H     -14.774644     -0.282340      5.582311
  H     -15.809483     -1.011407      7.719690
  H     -14.368660     -1.601373      9.667583
  H     -11.887948     -1.459490      9.452382
  H     -10.861913     -0.745737      7.308552
  H      -9.470049      0.550112      4.532670
  H      -7.714551     -0.990876      3.704495
  H      -4.310392     -5.932583      7.181046
  H      -2.708400     -6.644080      7.487802
  H      -3.307360     -5.346871      8.537179
  H      -3.329500     -3.750949      6.652469
  H      -1.038781     -3.257649      6.421754
  H      -1.394874     -3.782633      8.077569
  H      -0.650326     -6.210133      8.752215
  H       1.193041     -7.840846      8.538450
  H       3.211175     -8.305054      5.561730
  H       2.895479     -8.868005      7.201844
  H       5.516272     -9.192649      6.299295
  H       7.779476     -8.370374      6.901994
  H       8.049732     -6.141195      7.992146
  H       6.031874     -4.757675      8.476430
  H       3.776841     -5.575947      7.849097
  H       2.547699     -5.855047      4.969058
  H       0.701196     -4.226632      5.182983
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.000910547108
  N      -3.288760     -3.420382      2.126499
  C      -2.937354     -4.355620      1.055010
  C      -2.674317     -5.729171      1.659150
  N      -3.653212     -6.020468      2.748400
  C      -4.978074     -6.462634      2.207980
  C      -6.080266     -6.170789      3.219842
  N      -5.855638     -4.834521      3.788055
  Mo     -3.978542     -4.217869      3.810373
  N      -2.745852     -5.047753      5.134388
  C      -2.138067     -6.303722      4.687243
  C      -3.102561     -7.002864      3.731615
  H      -1.921710     -6.994336      5.519336
  H      -1.166625     -6.126880      4.189420
  H      -3.954563     -7.393595      4.304525
  H      -2.624953     -7.840486      3.190828
  H      -7.048352     -6.253542      2.690744
  H      -6.096455     -6.953767      4.005469
  H      -5.158171     -5.873278      1.297779
  H      -4.938108     -7.531826      1.931223
  H      -2.019525     -4.052642      0.520742
  H      -3.736787     -4.419742      0.287497
  H      -1.681042     -5.731700      2.124703
  H      -2.706935     -6.524975      0.892248
  C      -3.360343     -1.599484      0.386194
  C      -3.124037     -1.993558      1.848489
  C      -1.756340     -1.455208      2.383572
  C      -0.557657     -2.256339      1.964575
  C      -0.213528     -3.417783      2.677864
  C       0.863523     -4.208285      2.287532
  C       1.653083     -3.859961      1.182052
  C       2.832962     -4.720091      0.782411
  C       3.755403     -5.066884      1.932674
  C       4.255760     -4.062221      2.774921
  C       5.112229     -4.375007      3.830536
  C       5.483581     -5.701960      4.068024
  C       4.987068     -6.710141      3.240960
  C       4.128932     -6.392951      2.183753
  C       1.325587     -2.693430      0.481597
  C       0.233813     -1.907265      0.863073
  C      -7.840275     -4.962548      5.307385
  C      -7.049220     -4.147623      4.278777
  C      -7.950930     -3.654468      3.110720
  C      -9.028630     -2.705126      3.552503
  C     -10.354885     -3.124375      3.741425
  C     -11.331801     -2.244615      4.203575
  C     -11.019725     -0.908312      4.493282
  C     -12.084022      0.037678      5.002974
  C     -12.710080     -0.399145      6.311985
  C     -14.100808     -0.476995      6.454302
  C     -14.678407     -0.869573      7.665190
  C     -13.867933     -1.191824      8.754756
  C     -12.477410     -1.120496      8.623538
  C     -11.905761     -0.730481      7.412716
  C      -9.698877     -0.485482      4.303421
  C      -8.720990     -1.367664      3.840213
  C      -3.283872     -5.762254      7.469982
  C      -2.683726     -4.690628      6.549108
  C      -1.288391     -4.184683      7.031223
  C      -0.141626     -5.155935      6.934476
  C       0.014989     -6.215668      7.840247
  C       1.060983     -7.130401      7.703306
  C       1.994069     -7.015169      6.665547
  C       3.134969     -7.990090      6.531780
  C       4.479779     -7.499177      7.042601
  C       5.629492     -8.260160      6.779591
  C       6.886193     -7.837621      7.212352
  C       7.015659     -6.642341      7.927267
  C       5.877599     -5.883909      8.204721
  C       4.620218     -6.309648      7.765620
  C       1.860954     -5.937970      5.777795
  C       0.814821     -5.027165      5.915381
  H      -4.335542     -1.966274      0.034524
  H      -2.582989     -2.001413     -0.279495
  H      -3.351592     -0.504439      0.286625
  H      -3.889504     -1.468024      2.450772
  H      -1.644394     -0.402750      2.075442
  H      -1.824850     -1.475877      3.483003
  H      -0.820894     -3.702966      3.539998
  H       1.114494     -5.102433      2.863630
  H       3.403214     -4.198091     -0.003835
  H       2.473394     -5.658231      0.327868
  H       3.957343     -3.025145      2.604691
  H       5.487831     -3.580518      4.478287
  H       6.140897     -5.950315      4.902133
  H       5.262410     -7.750166      3.426034
  H       3.738901     -7.187457      1.542263
  H       1.936307     -2.392815     -0.373800
  H       0.000349     -1.000020      0.299829
  H      -7.179280     -5.282503      6.126284
  H      -8.661275     -4.368161      5.732701
  H      -8.282696     -5.861273      4.850459
  H      -6.675944     -3.237688      4.785559
  H      -7.284495     -3.158906      2.386690
  H      -8.402235     -4.523134      2.605122
  H     -10.622042     -4.161330      3.522129
  H     -12.355163     -2.599210      4.350088
  H     -11.639181      1.038791      5.126770
  H     -12.881973      0.143564      4.250230
  H     -14.739093     -0.228363      5.602649
  H     -15.764958     -0.927162      7.754566
  H     -14.315493     -1.501001      9.700908
  H     -11.835440     -1.373720      9.469565
  H     -10.818605     -0.690665      7.311600
  H      -9.433918      0.553221      4.517760
  H      -7.697319     -1.012089      3.694751
  H      -4.311142     -5.988545      7.149638
  H      -2.707390     -6.697712      7.453351
  H      -3.312433     -5.411162      8.512520
  H      -3.335707     -3.799346      6.641986
  H      -1.048244     -3.291809      6.433939
  H      -1.406001     -3.853900      8.077220
  H      -0.686195     -6.325903      8.670003
  H       1.159956     -7.948519      8.421731
  H       3.258229     -8.264341      5.470609
  H       2.879843     -8.923971      7.060185
  H       5.535837     -9.190290      6.212483
  H       7.768930     -8.439634      6.987889
  H       7.998075     -6.306463      8.263539
  H       5.966118     -4.949130      8.761826
  H       3.738200     -5.702285      7.974737
  H       2.593120     -5.803859      4.976993
  H       0.734029     -4.193317      5.215037
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.000967256696
  N      -3.290468     -3.451136      2.120296
  C      -2.935787     -4.401949      1.063712
  C      -2.667437     -5.764670      1.688456
  N      -3.645667     -6.042001      2.781851
  C      -4.970372     -6.494720      2.249487
  C      -6.072118     -6.191288      3.258885
  N      -5.849985     -4.846752      3.808677
  Mo     -3.974304     -4.225034      3.818141
  N      -2.738412     -5.034683      5.151940
  C      -2.126726     -6.293889      4.720425
  C      -3.091035     -7.009021      3.777164
  H      -1.907392     -6.972617      5.561605
  H      -1.156377     -6.120854      4.218777
  H      -3.940975     -7.393982      4.356936
  H      -2.612141     -7.852660      3.247101
  H      -7.040706     -6.283732      2.732341
  H      -6.085469     -6.963395      4.055208
  H      -5.152999     -5.918456      1.331426
  H      -4.928223     -7.567577      1.987519
  H      -2.019861     -4.103891      0.523424
  H      -3.735841     -4.481558      0.298320
  H      -1.673580     -5.756630      2.153637
  H      -2.697814     -6.572261      0.933893
  C      -3.378317     -1.668571      0.342740
  C      -3.139552     -2.028612      1.813331
  C      -1.777374     -1.467032      2.335005
  C      -0.572928     -2.271005      1.939804
  C      -0.227062     -3.412261      2.683434
  C       0.867193     -4.196238      2.329946
  C       1.669174     -3.864190      1.229043
  C       2.877149     -4.707960      0.882785
  C       3.787672     -4.979649      2.062848
  C       4.246994     -3.924373      2.865800
  C       5.091502     -4.164746      3.949668
  C       5.491208     -5.468791      4.256690
  C       5.035610     -6.527132      3.469455
  C       4.190050     -6.282433      2.382742
  C       1.330445     -2.726100      0.487951
  C       0.224322     -1.943955      0.835401
  C      -7.833165     -4.958292      5.332119
  C      -7.044316     -4.155567      4.292238
  C      -7.948261     -3.677700      3.119580
  C      -9.024975     -2.722642      3.551220
  C     -10.351012     -3.138737      3.748453
  C     -11.326083     -2.252850      4.202840
  C     -11.012384     -0.913266      4.475291
  C     -12.074343      0.039666      4.976963
  C     -12.699433     -0.382283      6.291288
  C     -14.090128     -0.455562      6.436465
  C     -14.666784     -0.834234      7.652239
  C     -13.855351     -1.146892      8.743922
  C     -12.464917     -1.080021      8.609887
  C     -11.894218     -0.703977      7.394212
  C      -9.691949     -0.493521      4.276391
  C      -8.715812     -1.381956      3.821662
  C      -3.284806     -5.740755      7.485816
  C      -2.683381     -4.670058      6.565229
  C      -1.288798     -4.169467      7.052540
  C      -0.145937     -5.142448      6.934059
  C       0.000242     -6.232589      7.804757
  C       1.032217     -7.157541      7.631705
  C       1.960402     -7.022389      6.591721
  C       3.077981     -8.016100      6.408710
  C       4.442227     -7.567409      6.905360
  C       5.570389     -8.340523      6.592501
  C       6.842325     -7.959888      7.016157
  C       7.011984     -6.787173      7.759354
  C       5.896551     -6.012323      8.079272
  C       4.621880     -6.401090      7.656718
  C       1.841700     -5.911589      5.744450
  C       0.810357     -4.990784      5.918721
  H      -4.350019     -2.051345     -0.001477
  H      -2.596969     -2.077971     -0.313625
  H      -3.379094     -0.575907      0.219445
  H      -3.909744     -1.496686      2.403886
  H      -1.672638     -0.422108      1.999824
  H      -1.847620     -1.459808      3.434534
  H      -0.842306     -3.682674      3.544776
  H       1.122633     -5.071806      2.931901
  H       3.447548     -4.202432      0.085977
  H       2.549775     -5.672896      0.460649
  H       3.925403     -2.904501      2.642095
  H       5.433483     -3.331372      4.566395
  H       6.136747     -5.660654      5.114595
  H       5.332881     -7.550041      3.709091
  H       3.831973     -7.115988      1.772994
  H       1.950271     -2.438256     -0.365296
  H      -0.011833     -1.053370      0.247206
  H      -7.170659     -5.268129      6.153711
  H      -8.653647     -4.359191      5.751778
  H      -8.276230     -5.862616      4.886979
  H      -6.671303     -3.239138      4.787425
  H      -7.283375     -3.191385      2.387867
  H      -8.399946     -4.553259      2.626287
  H     -10.619055     -4.178248      3.542792
  H     -12.349185     -2.604935      4.357008
  H     -11.627207      1.041052      5.089941
  H     -12.873098      0.139772      4.224272
  H     -14.729079     -0.214289      5.583170
  H     -15.753351     -0.888393      7.743874
  H     -14.302151     -1.445047      9.693952
  H     -11.822204     -1.325714      9.457536
  H     -10.807137     -0.667671      7.291092
  H      -9.425865      0.547539      4.477551
  H      -7.692203     -1.029096      3.669383
  H      -4.310356     -5.969868      7.162082
  H      -2.706070     -6.675026      7.473661
  H      -3.318013     -5.387426      8.527404
  H      -3.335588     -3.778379      6.654725
  H      -1.048955     -3.267589      6.468793
  H      -1.404149     -3.856176      8.104121
  H      -0.703553     -6.364373      8.629380
  H       1.119858     -8.003283      8.318923
  H       3.175476     -8.261622      5.337807
  H       2.813354     -8.959827      6.914361
  H       5.446023     -9.252065      6.001765
  H       7.707072     -8.574156      6.757768
  H       8.007801     -6.481347      8.084639
  H       6.016181     -5.095612      8.660089
  H       3.756682     -5.783246      7.902084
  H       2.571646     -5.761230      4.944566
  H       0.741203     -4.130198      5.251081
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.001099288325
  N      -3.286979     -3.426128      2.130627
  C      -2.929574     -4.368458      1.067497
  C      -2.662634     -5.735911      1.683036
  N      -3.643250     -6.021864      2.772092
  C      -4.966222     -6.471333      2.232935
  C      -6.070486     -6.175494      3.241591
  N      -5.850238     -4.834830      3.801394
  Mo     -3.974909     -4.212529      3.820594
  N      -2.740801     -5.029985      5.151181
  C      -2.128944     -6.286963      4.713026
  C      -3.091233     -6.995704      3.762672
  H      -1.910622     -6.970985      5.550019
  H      -1.157930     -6.110658      4.213873
  H      -3.942633     -7.384282      4.337916
  H      -2.611173     -7.836027      3.228302
  H      -7.037768     -6.264534      2.712081
  H      -6.085389     -6.953220      4.032412
  H      -5.146761     -5.888766      1.318447
  H      -4.922917     -7.542304      1.963632
  H      -2.011799     -4.066207      0.532648
  H      -3.727187     -4.441904      0.298939
  H      -1.670243     -5.730845      2.151122
  H      -2.690488     -6.537904      0.922431
  C      -3.364772     -1.620647      0.374502
  C      -3.127735     -2.001267      1.840256
  C      -1.761406     -1.456279      2.369724
  C      -0.562717     -2.261682      1.959478
  C      -0.222043     -3.417853      2.682754
  C       0.861680     -4.206855      2.308107
  C       1.658884     -3.864462      1.206387
  C       2.850189     -4.718749      0.828572
  C       3.766176     -5.039918      1.991632
  C       4.248766     -4.017792      2.823222
  C       5.100123     -4.305549      3.890121
  C       5.484295     -5.624555      4.150038
  C       5.006052     -6.649967      3.333373
  C       4.152738     -6.357923      2.264850
  C       1.329202     -2.708014      0.490288
  C       0.232655     -1.921797      0.857835
  C      -7.836983     -4.958402      5.318515
  C      -7.046266     -4.147778      4.286239
  C      -7.947568     -3.663259      3.114301
  C      -9.027514     -2.713440      3.549507
  C     -10.353321     -3.133811      3.738986
  C     -11.331992     -2.253417      4.196256
  C     -11.022216     -0.915270      4.479871
  C     -12.088133      0.031478      4.984874
  C     -12.714912     -0.401164      6.294916
  C     -14.105575     -0.483228      6.435433
  C     -14.683683     -0.872285      7.647241
  C     -13.873765     -1.186660      8.739526
  C     -12.483309     -1.111012      8.610132
  C     -11.911159     -0.724598      7.398409
  C      -9.701933     -0.491234      4.288943
  C      -8.722235     -1.374136      3.831030
  C      -3.280424     -5.729154      7.490777
  C      -2.678532     -4.663988      6.563611
  C      -1.280293     -4.163279      7.041070
  C      -0.139916     -5.140766      6.934956
  C       0.013759     -6.207542      7.832978
  C       1.049332     -7.131917      7.681165
  C       1.974002     -7.019844      6.635451
  C       3.100915     -8.007884      6.481469
  C       4.458985     -7.534498      6.972783
  C       5.596313     -8.303596      6.682401
  C       6.863634     -7.898670      7.099268
  C       7.017708     -6.709949      7.820205
  C       5.892605     -5.941553      8.121696
  C       4.623706     -6.351638      7.701492
  C       1.844723     -5.935141      5.756445
  C       0.809494     -5.014638      5.909275
  H      -4.339056     -1.992777      0.025927
  H      -2.586387     -2.026545     -0.287536
  H      -3.358586     -0.526511      0.265278
  H      -3.894370     -1.472361      2.438126
  H      -1.650095     -0.406902      2.051069
  H      -1.830417     -1.466161      3.469289
  H      -0.834748     -3.697812      3.542905
  H       1.112498     -5.094481      2.894226
  H       3.422456     -4.201423      0.040709
  H       2.503612     -5.666136      0.382908
  H       3.940298     -2.986662      2.635607
  H       5.461048     -3.497640      4.529549
  H       6.136692     -5.853427      4.993645
  H       5.291591     -7.684037      3.535787
  H       3.777039     -7.165969      1.631797
  H       1.945413     -2.412206     -0.362857
  H       0.000774     -1.019648      0.285794
  H      -7.176463     -5.272245      6.140162
  H      -8.659845     -4.363346      5.739287
  H      -8.276916     -5.860677      4.866181
  H      -6.675662     -3.234135      4.788325
  H      -7.281385     -3.170573      2.388050
  H      -8.396545     -4.535834      2.613350
  H     -10.618509     -4.172308      3.524659
  H     -12.354867     -2.608937      4.343917
  H     -11.644325      1.033441      5.105425
  H     -12.885391      0.133830      4.230915
  H     -14.743395     -0.240640      5.581679
  H     -15.770178     -0.933231      7.735228
  H     -14.321700     -1.492999      9.686418
  H     -11.841778     -1.357973      9.458322
  H     -10.823995     -0.681424      7.298781
  H      -9.438775      0.548868      4.498698
  H      -7.698919     -1.017759      3.685035
  H      -4.308578     -5.954637      7.172715
  H      -2.706213     -6.666038      7.478732
  H      -3.307050     -5.372451      8.531433
  H      -3.327380     -3.769961      6.652554
  H      -1.038891     -3.270460      6.444210
  H      -1.391822     -3.834424      8.088327
  H      -0.683098     -6.317483      8.666453
  H       1.145410     -7.956406      8.392651
  H       3.204764     -8.279620      5.417577
  H       2.842671     -8.940648      7.010308
  H       5.483545     -9.228437      6.110206
  H       7.736085     -8.508257      6.855933
  H       8.009048     -6.386818      8.142455
  H       6.000150     -5.012015      8.684194
  H       3.751402     -5.737575      7.930706
  H       2.570406     -5.803932      4.949346
  H       0.731081     -4.175531      5.215260
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.001110397551
  N      -3.289560     -3.437252      2.129507
  C      -2.934208     -4.380438      1.066465
  C      -2.670516     -5.748431      1.682088
  N      -3.651915     -6.032002      2.771066
  C      -4.975879     -6.478491      2.231886
  C      -6.079544     -6.179990      3.240419
  N      -5.856237     -4.839842      3.800232
  Mo     -3.979472     -4.221895      3.819512
  N      -2.747390     -5.042054      5.150380
  C      -2.138275     -6.300349      4.711989
  C      -3.102201     -7.006986      3.761727
  H      -1.921504     -6.984927      5.548900
  H      -1.166969     -6.126233      4.212829
  H      -3.954511     -7.393508      4.337022
  H      -2.624073     -7.848499      3.227472
  H      -7.046994     -6.266754      2.710839
  H      -6.096358     -6.957646      4.031275
  H      -5.155071     -5.895705      1.317274
  H      -4.934992     -7.549601      1.962789
  H      -2.015767     -4.080299      0.531610
  H      -3.731959     -4.452133      0.297858
  H      -1.678218     -5.745631      2.150289
  H      -2.700143     -6.550410      0.921524
  C      -3.364224     -1.632970      0.371980
  C      -3.128944     -2.012686      1.838275
  C      -1.763313     -1.466921      2.369422
  C      -0.562723     -2.271088      1.961986
  C      -0.219700     -3.424397      2.688717
  C       0.867348     -4.210774      2.318159
  C       1.665946     -3.868221      1.217505
  C       2.861676     -4.718645      0.844850
  C       3.776999     -5.032348      2.010577
  C       4.252373     -4.005748      2.840783
  C       5.104069     -4.286290      3.909382
  C       5.495694     -5.602442      4.172621
  C       5.024343     -6.632325      3.357632
  C       4.170887     -6.347513      2.287218
  C       1.333873     -2.714589      0.497959
  C       0.233982     -1.931106      0.861355
  C      -7.843476     -4.959070      5.316925
  C      -7.050665     -4.150034      4.285023
  C      -7.950694     -3.662955      3.113211
  C      -9.027845     -2.710143      3.548823
  C     -10.354770     -3.126742      3.738811
  C     -11.330636     -2.243715      4.197032
  C     -11.016826     -0.906582      4.481022
  C     -12.079577      0.043095      4.987237
  C     -12.707937     -0.389254      6.296589
  C     -14.098838     -0.467633      6.436780
  C     -14.678220     -0.856461      7.648057
  C     -13.869362     -1.174330      8.740114
  C     -12.478672     -1.102381      8.611041
  C     -11.905264     -0.716157      7.399860
  C      -9.695457     -0.486260      4.289398
  C      -8.718567     -1.371810      3.830624
  C      -3.287825     -5.745132      7.488518
  C      -2.686252     -4.677896      6.563454
  C      -1.289226     -4.175402      7.043346
  C      -0.145593     -5.148538      6.932725
  C       0.011708     -6.219609      7.824984
  C       1.050476     -7.139614      7.668044
  C       1.974663     -7.018653      6.622850
  C       3.105060     -8.001719      6.462987
  C       4.461624     -7.525594      6.955619
  C       5.602762     -8.284310      6.653152
  C       6.869062     -7.875434      7.069420
  C       7.018003     -6.693857      7.803090
  C       5.888979     -5.936266      8.117225
  C       4.621273     -6.349787      7.696754
  C       1.841956     -5.929307      5.750162
  C       0.804034     -5.012906      5.908519
  H      -4.338216     -2.005056      0.022510
  H      -2.585201     -2.039496     -0.288915
  H      -3.357627     -0.538904      0.262086
  H      -3.896312     -1.483209      2.434672
  H      -1.652233     -0.417653      2.050326
  H      -1.834010     -1.475988      3.468879
  H      -0.833274     -3.704325      3.548235
  H       1.119935     -5.095960      2.907152
  H       3.433376     -4.201037      0.056748
  H       2.520187     -5.668732      0.401010
  H       3.938295     -2.976801      2.650509
  H       5.459657     -3.474870      4.547360
  H       6.148695     -5.825684      5.017261
  H       5.315941     -7.664259      3.562416
  H       3.800986     -7.159070      1.655232
  H       1.951019     -2.418631     -0.354461
  H       0.000597     -1.030855      0.286943
  H      -7.183842     -5.274688      6.138602
  H      -8.665018     -4.362205      5.737719
  H      -8.285444     -5.860181      4.864248
  H      -6.677919     -3.237463      4.787453
  H      -7.283271     -3.172035      2.386902
  H      -8.402208     -4.534218      2.612258
  H     -10.623045     -4.164419      3.524348
  H     -12.354412     -2.596376      4.345278
  H     -11.632227      1.043288      5.109366
  H     -12.876357      0.149408      4.233311
  H     -14.735843     -0.222251      5.583219
  H     -15.764888     -0.914487      7.735799
  H     -14.318308     -1.480497      9.686586
  H     -11.837969     -1.352075      9.459066
  H     -10.817968     -0.675862      7.300435
  H      -9.429167      0.552982      4.499460
  H      -7.694294     -1.018345      3.684276
  H      -4.315402     -5.971395      7.169122
  H      -2.712471     -6.681305      7.475667
  H      -3.315919     -5.389967      8.529676
  H      -3.336354     -3.784924      6.653134
  H      -1.050408     -3.279191      6.450551
  H      -1.401789     -3.851458      8.092026
  H      -0.684740     -6.336462      8.657840
  H       1.149429     -7.967662      8.374990
  H       3.209205     -8.267160      5.397554
  H       2.850782     -8.938377      6.986891
  H       5.493858     -9.203377      6.071013
  H       7.744623     -8.476415      6.816019
  H       8.008405     -6.367723      8.125205
  H       5.992576     -5.012134      8.689282
  H       3.745926     -5.743643      7.935255
  H       2.567034     -5.791181      4.943639
  H       0.723184     -4.169820      5.219622
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.001107983640
  N      -3.293443     -3.438543      2.108298
  C      -2.937325     -4.385858      1.049262
  C      -2.669286     -5.750164      1.670986
  N      -3.648191     -6.030481      2.763057
  C      -4.972798     -6.480901      2.228819
  C      -6.074232     -6.180288      3.239224
  N      -5.851448     -4.837880      3.793851
  Mo     -3.975816     -4.216393      3.804496
  N      -2.738223     -5.028632      5.135429
  C      -2.129534     -6.288626      4.701167
  C      -3.095262     -7.000440      3.756734
  H      -1.910074     -6.969184      5.540635
  H      -1.159711     -6.116193      4.198642
  H      -3.945804     -7.385008      4.335951
  H      -2.617746     -7.844038      3.225199
  H      -7.043050     -6.270365      2.712707
  H      -6.087649     -6.955167      4.032871
  H      -5.155222     -5.901892      1.312450
  H      -4.930992     -7.552975      1.963745
  H      -2.020549     -4.085892      0.511435
  H      -3.736151     -4.463315      0.282315
  H      -1.676153     -5.742734      2.137470
  H      -2.698409     -6.555866      0.914345
  C      -3.375259     -1.644110      0.340805
  C      -3.138211     -2.015070      1.809051
  C      -1.774244     -1.462971      2.337157
  C      -0.572201     -2.268776      1.937602
  C      -0.233039     -3.419161      2.670556
  C       0.857164     -4.205725      2.310213
  C       1.663168     -3.866017      1.214196
  C       2.865599     -4.713357      0.856914
  C       3.771400     -5.015766      2.033055
  C       4.230508     -3.982168      2.863684
  C       5.072097     -4.251912      3.943039
  C       5.469378     -5.564098      4.217136
  C       5.014113     -6.600912      3.401841
  C       4.171075     -6.326928      2.320350
  C       1.333505     -2.716558      0.486824
  C       0.229985     -1.933211      0.839599
  C      -7.832268     -4.956706      5.318718
  C      -7.045257     -4.148960      4.281350
  C      -7.951252     -3.666780      3.112154
  C      -9.027774     -2.714413      3.550341
  C     -10.353114     -3.132465      3.747950
  C     -11.327864     -2.249914      4.209493
  C     -11.014508     -0.911773      4.489160
  C     -12.075796      0.037540      4.999226
  C     -12.699134     -0.395125      6.310831
  C     -14.089362     -0.476854      6.455550
  C     -14.663866     -0.866210      7.668997
  C     -13.850710     -1.181207      8.758685
  C     -12.460618     -1.105847      8.625103
  C     -11.892099     -0.719139      7.411788
  C      -9.694791     -0.489922      4.289627
  C      -8.719010     -1.375024      3.827669
  C      -3.280221     -5.722049      7.475910
  C      -2.675318     -4.659741      6.547279
  C      -1.276651     -4.160750      7.026662
  C      -0.137233     -5.139461      6.921474
  C       0.010388     -6.211060      7.814728
  C       1.043635     -7.137871      7.661387
  C       1.972132     -7.023169      6.619292
  C       3.095972     -8.014301      6.462633
  C       4.453860     -7.548707      6.961445
  C       5.592053     -8.309579      6.653672
  C       6.859245     -7.910968      7.076860
  C       7.012192     -6.737299      7.822308
  C       5.886082     -5.977297      8.141218
  C       4.617357     -6.380804      7.714133
  C       1.849995     -5.932642      5.746514
  C       0.817475     -5.009493      5.901258
  H      -4.348337     -2.020931     -0.006148
  H      -2.595381     -2.052028     -0.318231
  H      -3.371874     -0.550657      0.224903
  H      -3.906982     -1.484836      2.402974
  H      -1.664110     -0.415729      2.011140
  H      -1.846407     -1.464761      3.436536
  H      -0.852237     -3.696733      3.526803
  H       1.107274     -5.087724      2.904935
  H       3.442335     -4.197496      0.071302
  H       2.532446     -5.667421      0.415249
  H       3.911300     -2.956324      2.665344
  H       5.415102     -3.435080      4.581012
  H       6.114432     -5.778965      5.070010
  H       5.310402     -7.629902      3.614754
  H       3.813370     -7.144038      1.688480
  H       1.956144     -2.422963     -0.362416
  H      -0.000760     -1.035538      0.260104
  H      -7.168729     -5.268546      6.138688
  H      -8.653442     -4.360382      5.741007
  H      -8.274055     -5.860055      4.870345
  H      -6.672225     -3.234289      4.779751
  H      -7.288019     -3.176854      2.381337
  H      -8.403834     -4.540131      2.615809
  H     -10.620989     -4.171005      3.537183
  H     -12.350291     -2.603823      4.363939
  H     -11.628211      1.037800      5.119892
  H     -12.875273      0.143765      4.248139
  H     -14.729736     -0.233635      5.603889
  H     -15.750102     -0.926875      7.760280
  H     -14.295842     -1.487766      9.706828
  H     -11.816585     -1.353212      9.471280
  H     -10.805233     -0.676135      7.308822
  H      -9.428872      0.550113      4.496214
  H      -7.696005     -1.020359      3.675427
  H      -4.308483     -5.946235      7.157256
  H      -2.707716     -6.660034      7.466195
  H      -3.307241     -5.363327      8.515877
  H      -3.322645     -3.764508      6.634056
  H      -1.033196     -3.267473      6.431347
  H      -1.389430     -3.833002      8.074138
  H      -0.690224     -6.323779      8.644664
  H       1.134429     -7.966758      8.368435
  H       3.202461     -8.279241      5.397349
  H       2.832764     -8.949691      6.984483
  H       5.479956     -9.222388      6.062412
  H       7.732599     -8.513441      6.819397
  H       8.003443     -6.418995      8.149598
  H       5.992780     -5.059050      8.722106
  H       3.744370     -5.772728      7.956427
  H       2.578508     -5.799426      4.942180
  H       0.744844     -4.165589      5.212513
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.001118288406
  N      -3.290349     -3.438312      2.124907
  C      -2.931793     -4.384827      1.066054
  C      -2.664417     -5.749359      1.687656
  N      -3.645362     -6.030834      2.777594
  C      -4.968591     -6.481821      2.240420
  C      -6.072466     -6.182131      3.248455
  N      -5.851561     -4.839793      3.803974
  Mo     -3.976277     -4.217390      3.819100
  N      -2.741137     -5.029661      5.152214
  C      -2.130512     -6.288916      4.718754
  C      -3.093769     -7.000948      3.771940
  H      -1.912211     -6.969610      5.558439
  H      -1.159766     -6.115390      4.218243
  H      -3.945228     -7.386454      4.349167
  H      -2.614556     -7.843917      3.240946
  H      -7.039998     -6.272429      2.719609
  H      -6.087446     -6.957292      4.041798
  H      -5.149344     -5.902581      1.323869
  H      -4.925647     -7.553776      1.975022
  H      -2.013904     -4.084293      0.530388
  H      -3.728897     -4.462051      0.297299
  H      -1.672249     -5.741532      2.156258
  H      -2.691480     -6.554718      0.930574
  C      -3.369143     -1.640867      0.360255
  C      -3.132936     -2.014622      1.827905
  C      -1.767937     -1.465766      2.356540
  C      -0.566904     -2.270140      1.950914
  C      -0.225553     -3.423644      2.678071
  C       0.863604     -4.208717      2.311077
  C       1.665986     -3.864725      1.213725
  C       2.866809     -4.710882      0.848267
  C       3.778375     -5.017088      2.018943
  C       4.241357     -3.986301      2.850938
  C       5.089073     -4.259517      3.924608
  C       5.488832     -5.572428      4.191498
  C       5.029825     -6.606486      3.374770
  C       4.180524     -6.329050      2.299099
  C       1.333990     -2.712341      0.492084
  C       0.231891     -1.930209      0.851769
  C      -7.836789     -4.958835      5.323292
  C      -7.046925     -4.151106      4.288067
  C      -7.949535     -3.669249      3.116093
  C      -9.026954     -2.716196      3.550585
  C     -10.353091     -3.133474      3.744426
  C     -11.328945     -2.249988      4.201831
  C     -11.015915     -0.911676      4.481023
  C     -12.078586      0.038899      4.985894
  C     -12.708432     -0.392555      6.294764
  C     -14.099398     -0.472931      6.433000
  C     -14.679952     -0.861055      7.643961
  C     -13.872203     -1.176129      8.737641
  C     -12.481432     -1.102139      8.610535
  C     -11.906865     -0.716673      7.399678
  C      -9.695331     -0.490668      4.285493
  C      -8.718462     -1.376681      3.827620
  C      -3.283585     -5.722490      7.492805
  C      -2.679426     -4.660125      6.563794
  C      -1.280723     -4.160663      7.041791
  C      -0.141079     -5.138554      6.932258
  C       0.011094     -6.209999      7.824957
  C       1.043883     -7.136505      7.666820
  C       1.966712     -7.022257      6.619661
  C       3.089685     -8.013494      6.457299
  C       4.450516     -7.547106      6.947285
  C       5.587248     -8.307023      6.631742
  C       6.856873     -7.907802      7.047074
  C       7.013818     -6.734246      7.791847
  C       5.889292     -5.975082      8.118238
  C       4.618108     -6.379339      7.699306
  C       1.839638     -5.932316      5.746850
  C       0.807939     -5.009126      5.906716
  H      -4.342886     -2.015270      0.012570
  H      -2.589955     -2.049148     -0.299376
  H      -3.363711     -0.547236      0.246171
  H      -3.900908     -1.484079      2.422601
  H      -1.657829     -0.417202      2.034771
  H      -1.838217     -1.472267      3.456043
  H      -0.841704     -3.704409      3.535532
  H       1.115419     -5.093255      2.901302
  H       3.439829     -4.192419      0.061646
  H       2.531782     -5.663536      0.404959
  H       3.920381     -2.959940      2.658246
  H       5.434896     -3.444843      4.563815
  H       6.138723     -5.790111      5.039983
  H       5.327886     -7.636067      3.582270
  H       3.819867     -7.144029      1.666171
  H       1.953727     -2.415489     -0.358148
  H      -0.000740     -1.030312      0.276486
  H      -7.175569     -5.270604      6.145161
  H      -8.659182     -4.362545      5.743234
  H      -8.277287     -5.862216      4.873725
  H      -6.675461     -3.236335      4.787458
  H      -7.284103     -3.179950      2.386865
  H      -8.400910     -4.542778      2.618960
  H     -10.620757     -4.172082      3.533727
  H     -12.352063     -2.603228      4.353205
  H     -11.630515      1.038748      5.108151
  H     -12.874487      0.145676      4.231088
  H     -14.735525     -0.229670      5.578174
  H     -15.766661     -0.920667      7.730183
  H     -14.322059     -1.481688      9.683873
  H     -11.841599     -1.349581      9.459867
  H     -10.819488     -0.674718      7.301802
  H      -9.429636      0.549483      4.491794
  H      -7.694827     -1.022615      3.678242
  H      -4.311725     -5.947396      7.174276
  H      -2.710521     -6.660144      7.483363
  H      -3.310756     -5.363442      8.532647
  H      -3.327075     -3.765023      6.650224
  H      -1.039113     -3.266606      6.446901
  H      -1.391647     -3.834216      8.089865
  H      -0.685382     -6.322703      8.658376
  H       1.138396     -7.965189      8.373630
  H       3.189725     -8.279771      5.391740
  H       2.829709     -8.948286      6.981845
  H       5.471958     -9.219696      6.040888
  H       7.728942     -8.509611      6.783791
  H       8.006937     -6.415342      8.112819
  H       5.999147     -5.057058      8.698894
  H       3.746289     -5.771893      7.947374
  H       2.563579     -5.799624      4.938406
  H       0.731101     -4.165964      5.217461
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.001120776164
  N      -3.292460     -3.439455      2.123309
  C      -2.936000     -4.384906      1.062745
  C      -2.669686     -5.750716      1.682139
  N      -3.649863     -6.032595      2.772671
  C      -4.973925     -6.481721      2.236018
  C      -6.076769     -6.182057      3.245143
  N      -5.854073     -4.840604      3.802064
  Mo     -3.978088     -4.220219      3.816784
  N      -2.742529     -5.035094      5.147925
  C      -2.133810     -6.294681      4.712632
  C      -3.098524     -7.004439      3.765522
  H      -1.915878     -6.976588      5.551426
  H      -1.163168     -6.121854      4.211733
  H      -3.950020     -7.389670      4.342886
  H      -2.620606     -7.847331      3.233242
  H      -7.044727     -6.270636      2.716793
  H      -6.092136     -6.958141      4.037578
  H      -5.154814     -5.901381      1.320195
  H      -4.932212     -7.553442      1.969483
  H      -2.018316     -4.084648      0.526605
  H      -3.733928     -4.460079      0.294633
  H      -1.677112     -5.744816      2.149771
  H      -2.698463     -6.554970      0.923946
  C      -3.369970     -1.639845      0.360881
  C      -3.134420     -2.015376      1.828168
  C      -1.769841     -1.466591      2.358369
  C      -0.567744     -2.269289      1.952481
  C      -0.224667     -3.422599      2.679166
  C       0.864543     -4.206903      2.310687
  C       1.665881     -3.861744      1.212906
  C       2.865943     -4.707888      0.844967
  C       3.776516     -5.019418      2.014967
  C       4.239419     -3.992558      2.851852
  C       5.085331     -4.271184      3.925555
  C       5.483502     -5.585621      4.187348
  C       5.025018     -6.615687      3.365316
  C       4.177269     -6.332886      2.289889
  C       1.333361     -2.708456      0.492997
  C       0.230799     -1.927487      0.853742
  C      -7.839419     -4.958900      5.321225
  C      -7.048610     -4.151003      4.286861
  C      -7.950560     -3.667019      3.115240
  C      -9.027356     -2.713629      3.550519
  C     -10.353850     -3.130151      3.743556
  C     -11.329196     -2.246439      4.201590
  C     -11.015272     -0.908661      4.482325
  C     -12.077375      0.042033      4.988155
  C     -12.706596     -0.390024      6.297126
  C     -14.097447     -0.471769      6.435641
  C     -14.677365     -0.860751      7.646633
  C     -13.869085     -1.175344      8.740050
  C     -12.478404     -1.099981      8.612670
  C     -11.904475     -0.713643      7.401794
  C      -9.694324     -0.488398      4.287621
  C      -8.717975     -1.374624      3.829041
  C      -3.281759     -5.728755      7.489118
  C      -2.678609     -4.666258      6.559590
  C      -1.279601     -4.166020      7.036157
  C      -0.139238     -5.143337      6.928450
  C       0.013996     -6.212361      7.823834
  C       1.048934     -7.137050      7.669270
  C       1.973196     -7.023148      6.623357
  C       3.098944     -8.012073      6.465789
  C       4.457780     -7.541036      6.957007
  C       5.597506     -8.296945      6.642484
  C       6.865382     -7.893532      7.059358
  C       7.017347     -6.720081      7.805283
  C       5.889785     -5.965135      8.131080
  C       4.620482     -6.373366      7.710294
  C       1.844877     -5.935653      5.747634
  C       0.810713     -5.014518      5.903623
  H      -4.343514     -2.013914      0.012282
  H      -2.590435     -2.047213     -0.298908
  H      -3.364605     -0.546064      0.248200
  H      -3.902739     -1.485552      2.423060
  H      -1.660191     -0.417534      2.038041
  H      -1.840745     -1.474500      3.457835
  H      -0.839741     -3.704097      3.537115
  H       1.117153     -5.091809      2.900065
  H       3.439864     -4.187467      0.060294
  H       2.530066     -5.658688      0.398362
  H       3.919479     -2.965123      2.663240
  H       5.430860     -3.459592      4.568832
  H       6.131709     -5.807712      5.035995
  H       5.321809     -7.646365      3.568865
  H       3.816621     -7.144817      1.653048
  H       1.952364     -2.410622     -0.357421
  H      -0.002899     -1.027431      0.279142
  H      -7.178542     -5.272202      6.142790
  H      -8.661170     -4.362151      5.741770
  H      -8.280875     -5.861354      4.870739
  H      -6.676177     -3.237144      4.787181
  H      -7.284523     -3.177425      2.386769
  H      -8.402523     -4.539591      2.616968
  H     -10.622232     -4.168334      3.531675
  H     -12.352613     -2.599103      4.352289
  H     -11.628935      1.041673      5.110716
  H     -12.873668      0.149377      4.233852
  H     -14.733998     -0.228891      5.581023
  H     -15.763996     -0.921413      7.733080
  H     -14.318449     -1.481570      9.686303
  H     -11.838157     -1.347045      9.461803
  H     -10.817159     -0.670649      7.303664
  H      -9.427938      0.551342      4.495094
  H      -7.694044     -1.021152      3.680299
  H      -4.310398     -5.953270      7.171924
  H      -2.708974     -6.666567      7.478545
  H      -3.307398     -5.370047      8.529123
  H      -3.326216     -3.771229      6.646930
  H      -1.038496     -3.272792      6.439805
  H      -1.390374     -3.837809      8.083700
  H      -0.682856     -6.324130      8.657063
  H       1.144494     -7.963591      8.378451
  H       3.201566     -8.281372      5.401255
  H       2.840167     -8.945878      6.992705
  H       5.486019     -9.209523      6.050742
  H       7.739839     -8.492088      6.796591
  H       8.008973     -6.397949      8.127654
  H       5.995811     -5.047248      8.712666
  H       3.746330     -5.769027      7.957787
  H       2.570024     -5.802901      4.940290
  H       0.733175     -4.173043      5.212342
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.001122450458
  N      -3.292960     -3.439915      2.121563
  C      -2.935910     -4.386323      1.062099
  C      -2.668819     -5.751248      1.683068
  N      -3.648828     -6.032340      2.773947
  C      -4.972816     -6.482409      2.237927
  C      -6.075602     -6.182175      3.246963
  N      -5.853200     -4.840214      3.802788
  Mo     -3.977478     -4.219029      3.816242
  N      -2.741069     -5.031992      5.147854
  C      -2.132349     -6.292031      4.713874
  C      -3.097138     -7.002972      3.767755
  H      -1.914232     -6.972930      5.553431
  H      -1.161817     -6.119704      4.212592
  H      -3.948477     -7.387701      4.345690
  H      -2.619178     -7.846389      3.236339
  H      -7.043613     -6.271411      2.718821
  H      -6.090685     -6.957624      4.040026
  H      -5.154065     -5.903017      1.321575
  H      -4.930789     -7.554372      1.972411
  H      -2.018353     -4.086144      0.525673
  H      -3.733719     -4.462824      0.293989
  H      -1.676230     -5.744200      2.150704
  H      -2.697151     -6.556407      0.925820
  C      -3.370816     -1.642315      0.357076
  C      -3.135469     -2.016102      1.824836
  C      -1.771098     -1.466710      2.354575
  C      -0.568995     -2.269944      1.949780
  C      -0.226529     -3.422821      2.677427
  C       0.863208     -4.207125      2.310531
  C       1.665519     -3.862595      1.213288
  C       2.866635     -4.708233      0.847722
  C       3.776816     -5.016465      2.018945
  C       4.236864     -3.987588      2.854922
  C       5.082709     -4.263020      3.929508
  C       5.483586     -5.576231      4.193221
  C       5.027843     -6.608321      3.372193
  C       4.180291     -6.328711      2.295770
  C       1.333098     -2.710202      0.491893
  C       0.230144     -1.929097      0.851167
  C      -7.838076     -4.958249      5.322546
  C      -7.047837     -4.150694      4.287473
  C      -7.950348     -3.667705      3.115879
  C      -9.027074     -2.714182      3.551049
  C     -10.353394     -3.130751      3.745144
  C     -11.328570     -2.246905      4.203298
  C     -11.014648     -0.908928      4.483055
  C     -12.076523      0.042031      4.988939
  C     -12.706724     -0.390642      6.297204
  C     -14.097632     -0.473358      6.434480
  C     -14.678341     -0.863070      7.644867
  C     -13.870801     -1.177418      8.738896
  C     -12.480055     -1.101072      8.612756
  C     -11.905342     -0.714010      7.402492
  C      -9.693882     -0.488602      4.287239
  C      -8.717703     -1.374965      3.828578
  C      -3.280768     -5.722865      7.489711
  C      -2.676808     -4.661738      6.559126
  C      -1.277324     -4.162338      7.035232
  C      -0.137906     -5.140791      6.927839
  C       0.013989     -6.210019      7.823200
  C       1.047478     -7.136277      7.668296
  C       1.971607     -7.023783      6.622106
  C       3.095459     -8.014815      6.463935
  C       4.455430     -7.546139      6.954170
  C       5.594449     -8.300459      6.633422
  C       6.863182     -7.899381      7.049927
  C       7.016731     -6.729855      7.801644
  C       5.889896     -5.976425      8.133495
  C       4.619730     -6.382345      7.713107
  C       1.844866     -5.935903      5.746626
  C       0.812171     -5.013179      5.902993
  H      -4.344313     -2.016781      0.008770
  H      -2.591193     -2.050440     -0.302135
  H      -3.365445     -0.548666      0.243136
  H      -3.903992     -1.485750      2.418999
  H      -1.661328     -0.417978      2.033207
  H      -1.842194     -1.473558      3.454042
  H      -0.842274     -3.703811      3.535071
  H       1.115454     -5.091504      2.900833
  H       3.440603     -4.188681      0.062491
  H       2.532145     -5.660221      0.402595
  H       3.914856     -2.961079      2.664821
  H       5.426072     -3.449836      4.571937
  H       6.131732     -5.795907      5.042535
  H       5.326808     -7.638084      3.577218
  H       3.821877     -7.142231      1.659693
  H       1.952757     -2.412907     -0.358237
  H      -0.003260     -1.029554      0.275642
  H      -7.176878     -5.270791      6.144141
  H      -8.659955     -4.361557      5.742930
  H      -8.279300     -5.861143      4.872715
  H      -6.675568     -3.236425      4.787163
  H      -7.284745     -3.178490      2.386756
  H      -8.402407     -4.540699      2.618433
  H     -10.621763     -4.169110      3.534108
  H     -12.351821     -2.599651      4.354923
  H     -11.627498      1.041280      5.112514
  H     -12.872280      0.150460      4.234216
  H     -14.733601     -0.230640      5.579382
  H     -15.765006     -0.924476      7.730356
  H     -14.320781     -1.484198      9.684676
  H     -11.840385     -1.347911      9.462389
  H     -10.817970     -0.670239      7.305308
  H      -9.427482      0.551281      4.493985
  H      -7.693899     -1.021445      3.679065
  H      -4.309618     -5.946816      7.172800
  H      -2.708771     -6.661169      7.479956
  H      -3.306028     -5.363171      8.529386
  H      -3.323658     -3.766079      6.645621
  H      -1.035514     -3.269635      6.438382
  H      -1.387710     -3.833509      8.082622
  H      -0.682969     -6.320932      8.656453
  H       1.141840     -7.963115      8.377295
  H       3.196837     -8.284786      5.399477
  H       2.835252     -8.947920      6.991433
  H       5.481655     -9.209870      6.037082
  H       7.737081     -8.496585      6.782272
  H       8.009026     -6.409456      8.123681
  H       5.997192     -5.061514      8.719516
  H       3.746158     -5.779079      7.965279
  H       2.569922     -5.804189      4.939029
  H       0.735780     -4.171496      5.211850
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -4770.288871196533
  N      -3.294746     -3.442204      2.121638
  C      -2.937065     -4.389801      1.063512
  C      -2.668781     -5.753621      1.686411
  N      -3.648226     -6.033741      2.778039
  C      -4.972247     -6.485141      2.243250
  C      -6.074770     -6.184070      3.252356
  N      -5.852552     -4.841465      3.806726
  Mo     -3.977137     -4.219291      3.818072
  N      -2.738920     -5.029570      5.149809
  C      -2.130585     -6.290373      4.717553
  C      -3.095821     -7.002747      3.772997
  H      -1.912267     -6.969883      5.558183
  H      -1.160249     -6.118994      4.215558
  H      -3.946842     -7.386716      4.351918
  H      -2.618023     -7.846928      3.242642
  H      -7.042903     -6.273991      2.724556
  H      -6.089563     -6.958705      4.046217
  H      -5.154209     -5.907134      1.326166
  H      -4.929846     -7.557452      1.979195
  H      -2.019798     -4.089667      0.526542
  H      -3.734834     -4.468037      0.295520
  H      -1.676051     -5.745072      2.153763
  H      -2.696736     -6.559941      0.930388
  C      -3.373169     -1.647022      0.354565
  C      -3.138372     -2.018614      1.822974
  C      -1.774763     -1.467750      2.352672
  C      -0.571779     -2.269812      1.948163
  C      -0.228665     -3.422754      2.675393
  C       0.862372     -4.205464      2.308985
  C       1.665486     -3.859181      1.212922
  C       2.868881     -4.702282      0.849289
  C       3.777922     -5.007893      2.022140
  C       4.231358     -3.978064      2.860539
  C       5.075722     -4.251110      3.936909
  C       5.481651     -5.562845      4.200079
  C       5.032638     -6.595883      3.376507
  C       4.186652     -6.318675      2.298254
  C       1.332063     -2.707049      0.491583
  C       0.227690     -1.927632      0.850180
  C      -7.837635     -4.958154      5.326355
  C      -7.047367     -4.151590      4.290516
  C      -7.949792     -3.670014      3.118263
  C      -9.026211     -2.715567      3.552173
  C     -10.352579     -3.131450      3.747343
  C     -11.327379     -2.246616      4.204420
  C     -11.013020     -0.908274      4.481901
  C     -12.074451      0.044037      4.986334
  C     -12.707869     -0.388754      6.292935
  C     -14.098996     -0.473734      6.426349
  C     -14.682430     -0.863968      7.635278
  C     -13.877420     -1.176551      8.731664
  C     -12.486442     -1.097897      8.609394
  C     -11.909025     -0.710324      7.400605
  C      -9.692199     -0.488627      4.284984
  C      -8.716403     -1.375984      3.827464
  C      -3.277605     -5.715289      7.493340
  C      -2.672825     -4.656767      6.560301
  C      -1.272116     -4.158719      7.034317
  C      -0.134371     -5.139269      6.927949
  C       0.016098     -6.207388      7.824847
  C       1.047453     -7.136101      7.670336
  C       1.970781     -7.027342      6.623036
  C       3.091510     -8.022085      6.465052
  C       4.454175     -7.555432      6.949520
  C       5.592000     -8.305968      6.616012
  C       6.862799     -7.907249      7.028583
  C       7.019585     -6.743895      7.789078
  C       5.894005     -5.994118      8.133424
  C       4.621816     -6.397685      7.716993
  C       1.845801     -5.940290      5.746252
  C       0.815302     -5.015037      5.902318
  H      -4.346368     -2.022294      0.006299
  H      -2.593096     -2.055745     -0.303722
  H      -3.368165     -0.553525      0.239154
  H      -3.907627     -1.487970      2.415927
  H      -1.665901     -0.418943      2.031216
  H      -1.845990     -1.474627      3.452146
  H      -0.844638     -3.704920      3.532510
  H       1.115130     -5.089844      2.899045
  H       3.442984     -4.181811      0.064743
  H       2.537342     -5.655222      0.403984
  H       3.905206     -2.952762      2.671049
  H       5.413815     -3.437159      4.581163
  H       6.128430     -5.780944      5.050845
  H       5.335632     -7.624541      3.581098
  H       3.833297     -7.133007      1.660382
  H       1.952248     -2.408387     -0.357684
  H      -0.006380     -1.028128      0.274866
  H      -7.176519     -5.269644      6.148414
  H      -8.659717     -4.361187      5.745953
  H      -8.278594     -5.861627      4.877429
  H      -6.675317     -3.236747      4.789309
  H      -7.284124     -3.181951      2.388426
  H      -8.402085     -4.543595      2.622061
  H     -10.621301     -4.170085      3.538114
  H     -12.350644     -2.598893      4.357027
  H     -11.623925      1.042382      5.111634
  H     -12.868461      0.154442      4.230045
  H     -14.732979     -0.232312      5.569408
  H     -15.769226     -0.927117      7.717775
  H     -14.329523     -1.483686      9.676313
  H     -11.848747     -1.343280      9.460929
  H     -10.821460     -0.664724      7.306405
  H      -9.425430      0.551500      4.490031
  H      -7.692539     -1.022976      3.677144
  H      -4.307193     -5.937939      7.177907
  H      -2.707285     -6.654629      7.484465
  H      -3.301095     -5.353867      8.532462
  H      -3.318156     -3.759905      6.645689
  H      -1.029346     -3.267562      6.435543
  H      -1.381204     -3.827681      8.081148
  H      -0.680406     -6.315690      8.658819
  H       1.140505     -7.962220      8.380353
  H       3.188862     -8.297120      5.401568
  H       2.829980     -8.952122      6.997407
  H       5.476493     -9.210360      6.012611
  H       7.735700     -8.501314      6.750886
  H       8.013419     -6.425143      8.107990
  H       6.003938     -5.083871      8.726181
  H       3.749263     -5.796973      7.978738
  H       2.570291     -5.811217      4.937731
  H       0.740206     -4.174130      5.210103
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.000991668166
  N      -3.305020     -3.453482      2.119656
  C      -2.941617     -4.410517      1.072373
  C      -2.665998     -5.765609      1.710865
  N      -3.643486     -6.037029      2.806396
  C      -4.966663     -6.498609      2.278370
  C      -6.069267     -6.189567      3.285139
  N      -5.849415     -4.841464      3.827264
  Mo     -3.975722     -4.213521      3.827936
  N      -2.727091     -5.002906      5.163908
  C      -2.121151     -6.269627      4.746090
  C      -3.088198     -6.992972      3.812008
  H      -1.903023     -6.938532      5.595287
  H      -1.151311     -6.105961      4.240503
  H      -3.938222     -7.370083      4.396964
  H      -2.610902     -7.843623      3.291579
  H      -7.037294     -6.285298      2.758225
  H      -6.083486     -6.956916      4.086019
  H      -5.151699     -5.932362      1.354605
  H      -4.921064     -7.573842      2.027004
  H      -2.025764     -4.111187      0.532419
  H      -3.738187     -4.501759      0.304486
  H      -1.673060     -5.746186      2.177720
  H      -2.690277     -6.581030      0.964556
  C      -3.387299     -1.677273      0.332795
  C      -3.155738     -2.032014      1.805891
  C      -1.796929     -1.471003      2.334038
  C      -0.588245     -2.266456      1.933341
  C      -0.241335     -3.418590      2.660010
  C       0.858559     -4.191208      2.298926
  C       1.667773     -3.835075      1.210820
  C       2.886665     -4.661583      0.862910
  C       3.785243     -4.949579      2.048590
  C       4.193074     -3.913753      2.902794
  C       5.024656     -4.170681      3.993047
  C       5.462815     -5.472045      4.254988
  C       5.060342     -6.510965      3.414708
  C       4.227743     -6.249946      2.322215
  C       1.328008     -2.686181      0.487386
  C       0.214016     -1.917458      0.839368
  C      -7.839171     -4.947225      5.341353
  C      -7.046682     -4.148585      4.300946
  C      -7.946095     -3.679031      3.121421
  C      -9.025636     -2.722988      3.543976
  C     -10.350478     -3.140790      3.744852
  C     -11.327270     -2.254675      4.195307
  C     -11.016759     -0.912724      4.459010
  C     -12.079086      0.041019      4.960163
  C     -12.710348     -0.391432      6.267445
  C     -14.098867     -0.518431      6.392350
  C     -14.678325     -0.912849      7.602010
  C     -13.871676     -1.187467      8.707203
  C     -12.482880     -1.066460      8.593483
  C     -11.909553     -0.674814      7.384263
  C      -9.697850     -0.490611      4.254375
  C      -8.719874     -1.379505      3.804590
  C      -3.257882     -5.645211      7.520745
  C      -2.645891     -4.608802      6.567581
  C      -1.235305     -4.122319      7.024612
  C      -0.111884     -5.120740      6.929909
  C       0.025052     -6.178339      7.841120
  C       1.038512     -7.127676      7.693090
  C       1.956725     -7.051448      6.638395
  C       3.051205     -8.076897      6.485486
  C       4.434826     -7.628017      6.923741
  C       5.558144     -8.351164      6.494897
  C       6.845615     -7.973659      6.875434
  C       7.033411     -6.859183      7.698881
  C       5.922718     -6.135714      8.136649
  C       4.634182     -6.518151      7.752408
  C       1.848075     -5.972639      5.749140
  C       0.835962     -5.026204      5.899437
  H      -4.358570     -2.058578     -0.014309
  H      -2.604388     -2.090766     -0.318992
  H      -3.384909     -0.585021      0.205995
  H      -3.929474     -1.498476      2.390349
  H      -1.693462     -0.422445      2.009824
  H      -1.869051     -1.475736      3.433567
  H      -0.859239     -3.707310      3.513702
  H       1.114368     -5.074602      2.888980
  H       3.463532     -4.135352      0.084090
  H       2.575542     -5.620684      0.416029
  H       3.840328     -2.896970      2.715490
  H       5.326483     -3.351933      4.649157
  H       6.098093     -5.679674      5.117004
  H       5.389134     -7.531779      3.618250
  H       3.909303     -7.069424      1.672622
  H       1.952229     -2.379781     -0.356155
  H      -0.024184     -1.019261      0.263705
  H      -7.180394     -5.249388      6.168747
  H      -8.664298     -4.348551      5.752460
  H      -8.276184     -5.855877      4.899089
  H      -6.677852     -3.228890      4.793085
  H      -7.279337     -3.196106      2.389143
  H      -8.395413     -4.557904      2.631867
  H     -10.616211     -4.182508      3.547408
  H     -12.348735     -2.609213      4.354582
  H     -11.627922      1.039117      5.083987
  H     -12.872973      0.149789      4.203735
  H     -14.734097     -0.306039      5.528652
  H     -15.763202     -1.008638      7.678117
  H     -14.320617     -1.497412      9.652434
  H     -11.844002     -1.281450      9.452302
  H     -10.823293     -0.595965      7.296516
  H      -9.433844      0.552231      4.448967
  H      -7.697253     -1.024826      3.649768
  H      -4.293826     -5.855630      7.217995
  H      -2.702560     -6.593591      7.518474
  H      -3.265610     -5.270184      8.555321
  H      -3.278467     -3.702058      6.643218
  H      -0.983698     -3.245399      6.408660
  H      -1.334283     -3.771120      8.065879
  H      -0.668841     -6.263666      8.679898
  H       1.119405     -7.946667      8.412859
  H       3.116302     -8.393682      5.431613
  H       2.778818     -8.980166      7.057847
  H       5.416847     -9.215790      5.840894
  H       7.706635     -8.544831      6.522828
  H       8.039681     -6.555467      7.992457
  H       6.057593     -5.262316      8.777715
  H       3.773552     -5.935577      8.085811
  H       2.569166     -5.866770      4.934329
  H       0.772830     -4.192787      5.197106
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.001084639679
  N      -3.299846     -3.446465      2.121529
  C      -2.946470     -4.387967      1.056362
  C      -2.683749     -5.757389      1.669402
  N      -3.663910     -6.041465      2.759248
  C      -4.989710     -6.484113      2.221494
  C      -6.090914     -6.185438      3.232697
  N      -5.863465     -4.847440      3.796054
  Mo     -3.985499     -4.233094      3.812066
  N      -2.749696     -5.056947      5.137406
  C      -2.145779     -6.316696      4.695873
  C      -3.114429     -7.019293      3.747312
  H      -1.928990     -7.002900      5.531502
  H      -1.175229     -6.145265      4.194319
  H      -3.966332     -7.404044      4.324399
  H      -2.640090     -7.861570      3.210855
  H      -7.059484     -6.268278      2.704554
  H      -6.108366     -6.965266      4.021399
  H      -5.169326     -5.899221      1.308325
  H      -4.951407     -7.554766      1.950287
  H      -2.028281     -4.087632      0.521097
  H      -3.745099     -4.457545      0.288451
  H      -1.691244     -5.756572      2.136856
  H      -2.715095     -6.558086      0.907560
  C      -3.375745     -1.640689      0.365953
  C      -3.141156     -2.021408      1.831984
  C      -1.777222     -1.473593      2.365335
  C      -0.573696     -2.273115      1.957121
  C      -0.227310     -3.426989      2.681434
  C       0.864066     -4.207526      2.311191
  C       1.663582     -3.858583      1.212984
  C       2.863801     -4.702712      0.839884
  C       3.774699     -5.022990      2.007214
  C       4.239348     -4.002836      2.851307
  C       5.086974     -4.290307      3.921334
  C       5.484475     -5.607096      4.172407
  C       5.023560     -6.630598      3.343511
  C       4.174736     -6.338766      2.271449
  C       1.328007     -2.704439      0.496006
  C       0.224011     -1.926671      0.859300
  C      -7.849729     -4.964492      5.313895
  C      -7.055558     -4.155330      4.283141
  C      -7.954938     -3.662905      3.113077
  C      -9.027375     -2.705996      3.551374
  C     -10.355686     -3.117228      3.743429
  C     -11.327134     -2.230429      4.203751
  C     -11.007304     -0.894813      4.488119
  C     -12.065354      0.059164      4.996324
  C     -12.694485     -0.373004      6.305393
  C     -14.085046     -0.463487      6.441261
  C     -14.664876     -0.853876      7.651851
  C     -13.856815     -1.160904      8.747558
  C     -12.466386     -1.076470      8.622945
  C     -11.892525     -0.688883      7.412434
  C      -9.684483     -0.479894      4.294734
  C      -8.712085     -1.369163      3.833603
  C      -3.280369     -5.755995      7.478773
  C      -2.679373     -4.691955      6.549591
  C      -1.278630     -4.193277      7.022408
  C      -0.137413     -5.169542      6.913840
  C       0.015791     -6.239107      7.808587
  C       1.057276     -7.157351      7.660220
  C       1.989797     -7.035106      6.622660
  C       3.128474     -8.011179      6.478732
  C       4.476258     -7.519143      6.979127
  C       5.632577     -8.247514      6.660730
  C       6.889689     -7.824245      7.090250
  C       7.014195     -6.657217      7.851310
  C       5.870025     -5.929034      8.179887
  C       4.611537     -6.357747      7.747470
  C       1.859544     -5.948878      5.745723
  C       0.817098     -5.035685      5.893616
  H      -4.349109     -2.013550      0.015607
  H      -2.595829     -2.045881     -0.294787
  H      -3.370223     -0.546539      0.256978
  H      -3.910033     -1.493871      2.428315
  H      -1.668708     -0.423184      2.049117
  H      -1.848944     -1.485624      3.464717
  H      -0.840562     -3.711346      3.539632
  H       1.119987     -5.092439      2.899211
  H       3.437550     -4.177873      0.058031
  H       2.527723     -5.650622      0.387386
  H       3.920526     -2.973654      2.670484
  H       5.434506     -3.483961      4.570109
  H       6.133599     -5.836016      5.018498
  H       5.318950     -7.663183      3.539070
  H       3.812690     -7.145440      1.628776
  H       1.945409     -2.403592     -0.354495
  H      -0.012074     -1.025858      0.286852
  H      -7.190306     -5.283249      6.134522
  H      -8.669637     -4.366563      5.736351
  H      -8.293967     -5.863702      4.859665
  H      -6.679819     -3.244892      4.787194
  H      -7.286273     -3.173722      2.386760
  H      -8.410870     -4.531364      2.611264
  H     -10.628830     -4.153494      3.528300
  H     -12.352210     -2.578880      4.352990
  H     -11.613225      1.056978      5.119957
  H     -12.862149      0.170227      4.243055
  H     -14.721461     -0.226386      5.584941
  H     -15.751258     -0.921457      7.736206
  H     -14.306109     -1.468139      9.693522
  H     -11.826320     -1.317391      9.473982
  H     -10.805325     -0.638694      7.316512
  H      -9.413595      0.558223      4.504495
  H      -7.686697     -1.019679      3.685440
  H      -4.310860     -5.977520      7.165558
  H      -2.709472     -6.694897      7.462620
  H      -3.300552     -5.400493      8.519995
  H      -3.325528     -3.796371      6.641473
  H      -1.038682     -3.299641      6.426203
  H      -1.387548     -3.865400      8.070252
  H      -0.684723     -6.354780      8.638213
  H       1.154305     -7.982647      8.370650
  H       3.243141     -8.285751      5.416764
  H       2.877114     -8.944512      7.009971
  H       5.542742     -9.155154      6.057785
  H       7.777401     -8.401736      6.824790
  H       7.997430     -6.319476      8.183287
  H       5.954357     -5.016442      8.773219
  H       3.724002     -5.774428      7.997737
  H       2.591366     -5.809434      4.945495
  H       0.739688     -4.193791      5.202598
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.000971619307
  N      -3.298337     -3.447813      2.120849
  C      -2.938082     -4.389816      1.058174
  C      -2.676201     -5.757764      1.674736
  N      -3.655845     -6.041068      2.763408
  C      -4.985144     -6.487405      2.226681
  C      -6.086026     -6.192514      3.236559
  N      -5.859338     -4.848185      3.799055
  Mo     -3.982753     -4.232240      3.813714
  N      -2.745527     -5.052321      5.142642
  C      -2.139501     -6.310214      4.701428
  C      -3.106245     -7.014054      3.751179
  H      -1.923619     -6.995861      5.540206
  H      -1.169554     -6.133938      4.201395
  H      -3.957669     -7.398680      4.329061
  H      -2.631392     -7.857712      3.217405
  H      -7.056194     -6.278187      2.711872
  H      -6.101711     -6.972360      4.026469
  H      -5.158673     -5.902853      1.311060
  H      -4.954772     -7.557320      1.954600
  H      -2.020370     -4.088732      0.521757
  H      -3.738647     -4.465778      0.291917
  H      -1.686485     -5.750789      2.140457
  H      -2.703390     -6.559819      0.914153
  C      -3.375467     -1.648095      0.360194
  C      -3.142273     -2.024947      1.827560
  C      -1.780748     -1.473412      2.359427
  C      -0.577471     -2.270812      1.950640
  C      -0.229302     -3.424033      2.675806
  C       0.863929     -4.204160      2.309231
  C       1.662889     -3.855200      1.210667
  C       2.866104     -4.696159      0.840417
  C       3.776059     -5.011578      2.009787
  C       4.235269     -3.984110      2.847912
  C       5.083276     -4.260454      3.920472
  C       5.482377     -5.574408      4.183020
  C       5.024514     -6.605626      3.361839
  C       4.179680     -6.324282      2.283559
  C       1.324052     -2.701201      0.495417
  C       0.219594     -1.921591      0.852679
  C      -7.843529     -4.965578      5.318599
  C      -7.052277     -4.156700      4.285437
  C      -7.952723     -3.667669      3.114771
  C      -9.026421     -2.711342      3.550913
  C     -10.354321     -3.123339      3.744469
  C     -11.327288     -2.237663      4.202839
  C     -11.009283     -0.900784      4.484277
  C     -12.068340      0.053149      4.990467
  C     -12.696782     -0.376813      6.300594
  C     -14.087231     -0.468894      6.436573
  C     -14.666301     -0.850774      7.650551
  C     -13.858123     -1.149286      8.748570
  C     -12.467527     -1.069648      8.621932
  C     -11.894284     -0.688481      7.408680
  C      -9.686842     -0.484782      4.289801
  C      -8.712968     -1.373428      3.830627
  C      -3.278923     -5.749221      7.485908
  C      -2.678436     -4.687200      6.554435
  C      -1.279672     -4.186125      7.029392
  C      -0.138130     -5.162500      6.920824
  C       0.013193     -6.234192      7.813230
  C       1.051108     -7.155930      7.660511
  C       1.982606     -7.034327      6.621874
  C       3.116651     -8.015219      6.472704
  C       4.468513     -7.532146      6.971213
  C       5.617268     -8.269543      6.645672
  C       6.879667     -7.858345      7.071956
  C       7.016643     -6.696747      7.838987
  C       5.880062     -5.959231      8.173030
  C       4.616543     -6.373513      7.741415
  C       1.854025     -5.946217      5.746965
  C       0.817149     -5.027759      5.901312
  H      -4.347241     -2.023745      0.008394
  H      -2.594071     -2.053898     -0.298324
  H      -3.373082     -0.554262      0.248084
  H      -3.912945     -1.499834      2.423658
  H      -1.668887     -0.424069      2.040655
  H      -1.849747     -1.489358      3.458966
  H      -0.839831     -3.707628      3.536378
  H       1.120714     -5.086720      2.900403
  H       3.441980     -4.171704      0.059861
  H       2.532343     -5.646162      0.390589
  H       3.910817     -2.957961      2.659947
  H       5.428309     -3.447689      4.562494
  H       6.129129     -5.795418      5.033117
  H       5.322011     -7.635863      3.566716
  H       3.820182     -7.138409      1.648901
  H       1.940645     -2.397956     -0.354722
  H      -0.013167     -1.018841      0.281920
  H      -7.181310     -5.280867      6.138311
  H      -8.662707     -4.363848      5.737091
  H      -8.288898     -5.867230      4.870364
  H      -6.677224     -3.244416      4.786675
  H      -7.286178     -3.178765      2.386381
  H      -8.408866     -4.537340      2.615262
  H     -10.628794     -4.159858      3.532409
  H     -12.351678     -2.587928      4.352719
  H     -11.617211      1.051573      5.112481
  H     -12.865485      0.161955      4.237399
  H     -14.723534     -0.239809      5.576874
  H     -15.752544     -0.916648      7.736406
  H     -14.307229     -1.446464      9.697142
  H     -11.826899     -1.305567      9.474575
  H     -10.809319     -0.635915      7.313714
  H      -9.418083      0.554727      4.497794
  H      -7.687058     -1.022691      3.681624
  H      -4.309489     -5.970721      7.172901
  H      -2.709443     -6.688980      7.472147
  H      -3.301790     -5.391338      8.525935
  H      -3.325917     -3.792700      6.647538
  H      -1.039184     -3.292032      6.434020
  H      -1.390636     -3.858655      8.077200
  H      -0.686689     -6.350228      8.643145
  H       1.145394     -7.984211      8.367426
  H       3.227097     -8.289682      5.410172
  H       2.860988     -8.947742      7.003085
  H       5.518048     -9.173602      6.038923
  H       7.761385     -8.442182      6.800781
  H       8.003800     -6.368663      8.168666
  H       5.973261     -5.048527      8.767870
  H       3.735909     -5.779253      7.990548
  H       2.583318     -5.809222      4.943975
  H       0.736779     -4.191662      5.204017
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.001052782810
  N      -3.295124     -3.445438      2.125206
  C      -2.937736     -4.392456      1.066069
  C      -2.668813     -5.756666      1.687960
  N      -3.649075     -6.037837      2.778937
  C      -4.971577     -6.489144      2.243408
  C      -6.074791     -6.188572      3.252774
  N      -5.853093     -4.847077      3.807886
  Mo     -3.977423     -4.224793      3.820384
  N      -2.739398     -5.036472      5.151041
  C      -2.130760     -6.295025      4.717360
  C      -3.094745     -7.006897      3.774109
  H      -1.911986     -6.974358      5.557290
  H      -1.160276     -6.121481      4.215216
  H      -3.945624     -7.392564      4.352025
  H      -2.616091     -7.850055      3.242959
  H      -7.042969     -6.278959      2.725141
  H      -6.088888     -6.962799      4.046611
  H      -5.152595     -5.911276      1.326376
  H      -4.929031     -7.561665      1.979074
  H      -2.021461     -4.090832      0.528449
  H      -3.735222     -4.470680      0.298172
  H      -1.675646     -5.748627      2.156894
  H      -2.696105     -6.562517      0.931403
  C      -3.378275     -1.648899      0.358323
  C      -3.141877     -2.020038      1.826748
  C      -1.778574     -1.464906      2.354749
  C      -0.572097     -2.264348      1.949435
  C      -0.222723     -3.414601      2.678547
  C       0.870996     -4.192827      2.309357
  C       1.667533     -3.847726      1.208942
  C       2.870893     -4.688890      0.838715
  C       3.777540     -4.995187      2.013610
  C       4.236512     -3.965329      2.849139
  C       5.078735     -4.238963      3.926824
  C       5.476799     -5.551478      4.196669
  C       5.022159     -6.585272      3.376790
  C       4.179053     -6.307154      2.295783
  C       1.328911     -2.699815      0.484963
  C       0.223537     -1.924021      0.847893
  C      -7.838620     -4.963739      5.326525
  C      -7.048158     -4.157050      4.290675
  C      -7.949771     -3.675255      3.117931
  C      -9.026264     -2.720248      3.550453
  C     -10.352787     -3.135980      3.745157
  C     -11.327904     -2.250454      4.200149
  C     -11.013767     -0.911806      4.476304
  C     -12.075756      0.040912      4.978628
  C     -12.703005     -0.385779      6.290394
  C     -14.093172     -0.481330      6.426774
  C     -14.671345     -0.865005      7.640285
  C     -13.861759     -1.163108      8.737279
  C     -12.471733     -1.074474      8.611532
  C     -11.899875     -0.690463      7.399345
  C      -9.692823     -0.492576      4.280297
  C      -8.716620     -1.380488      3.824596
  C      -3.268347     -5.723561      7.497575
  C      -2.670980     -4.663351      6.561433
  C      -1.273037     -4.156516      7.031886
  C      -0.137694     -5.139345      6.922662
  C       0.011023     -6.208884      7.818200
  C       1.039391     -7.140372      7.661171
  C       1.968350     -7.026871      6.619393
  C       3.090127     -8.020865      6.462673
  C       4.452343     -7.558892      6.953523
  C       5.589234     -8.311660      6.621742
  C       6.859138     -7.917962      7.042298
  C       7.015455     -6.759520      7.810020
  C       5.890893     -6.005313      8.148444
  C       4.619670     -6.402335      7.723041
  C       1.845307     -5.937742      5.744744
  C       0.813688     -5.013321      5.899443
  H      -4.351194     -2.026574      0.011716
  H      -2.598082     -2.055531     -0.301068
  H      -3.377761     -0.555165      0.243869
  H      -3.912191     -1.491691      2.419573
  H      -1.672955     -0.415220      2.035014
  H      -1.848567     -1.470973      3.454108
  H      -0.835079     -3.695560      3.539123
  H       1.132357     -5.073095      2.901167
  H       3.443025     -4.167032      0.053501
  H       2.537998     -5.641695      0.394590
  H       3.916665     -2.938655      2.656296
  H       5.420449     -3.425310      4.569432
  H       6.121291     -5.769609      5.049332
  H       5.319129     -7.615067      3.585757
  H       3.819747     -7.122994      1.663200
  H       1.945587     -2.403673     -0.367701
  H      -0.016142     -1.027290      0.270591
  H      -7.178240     -5.275791      6.148952
  H      -8.661936     -4.368817      5.746696
  H      -8.278415     -5.867009      4.876055
  H      -6.676327     -3.241682      4.788759
  H      -7.283894     -3.187454      2.388126
  H      -8.402585     -4.548622      2.621827
  H     -10.621460     -4.174704      3.536378
  H     -12.351579     -2.602186      4.351561
  H     -11.627616      1.041174      5.096823
  H     -12.873385      0.144317      4.224925
  H     -14.729624     -0.256379      5.568242
  H     -15.757567     -0.936612      7.725285
  H     -14.309727     -1.465709      9.686003
  H     -11.830862     -1.303438      9.464620
  H     -10.810652     -0.634853      7.302995
  H      -9.426652      0.547400      4.483795
  H      -7.693543     -1.028112      3.674624
  H      -4.298851     -5.948729      7.187006
  H      -2.696080     -6.661672      7.487887
  H      -3.290424     -5.361190      8.536677
  H      -3.319183     -3.768753      6.651754
  H      -1.031076     -3.265482      6.432645
  H      -1.379777     -3.825053      8.078869
  H      -0.688465     -6.320752      8.649015
  H       1.127487     -7.971343      8.366271
  H       3.188664     -8.296327      5.399923
  H       2.822687     -8.950677      6.993359
  H       5.474792     -9.213697      6.014783
  H       7.731464     -8.514967      6.768752
  H       8.008452     -6.446740      8.137535
  H       6.000802     -5.097480      8.744956
  H       3.748652     -5.795810      7.976072
  H       2.572720     -5.805808      4.939558
  H       0.734029     -4.176658      5.203511
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.999570106179
  N      -3.289421     -3.440378      2.128392
  C      -2.931722     -4.392910      1.076043
  C      -2.650899     -5.752201      1.705129
  N      -3.626699     -6.035800      2.800683
  C      -4.940754     -6.497348      2.266936
  C      -6.048664     -6.194799      3.272899
  N      -5.836602     -4.848559      3.819757
  Mo     -3.966051     -4.214082      3.827499
  N      -2.730733     -5.016125      5.167480
  C      -2.108027     -6.273101      4.747675
  C      -3.068379     -6.992915      3.801920
  H      -1.880544     -6.942808      5.594429
  H      -1.134027     -6.107958      4.251442
  H      -3.917122     -7.381710      4.381082
  H      -2.579254     -7.830855      3.271854
  H      -7.013033     -6.291348      2.739445
  H      -6.058316     -6.964981      4.071649
  H      -5.132594     -5.926352      1.346987
  H      -4.883550     -7.570742      2.011456
  H      -2.015459     -4.091607      0.537923
  H      -3.726247     -4.484488      0.305469
  H      -1.660639     -5.741350      2.172154
  H      -2.672182     -6.559997      0.950465
  C      -3.380704     -1.664594      0.346660
  C      -3.149079     -2.020913      1.819505
  C      -1.788627     -1.457367      2.335360
  C      -0.584595     -2.251000      1.930261
  C      -0.221235     -3.390759      2.671401
  C       0.875664     -4.168786      2.307405
  C       1.660487     -3.831990      1.196120
  C       2.872097     -4.660950      0.824584
  C       3.795364     -4.944115      1.992060
  C       4.253663     -3.895850      2.804584
  C       5.115334     -4.143164      3.874012
  C       5.514148     -5.450687      4.169817
  C       5.054468     -6.502341      3.376081
  C       4.209519     -6.248204      2.291213
  C       1.310538     -2.689028      0.470046
  C       0.204204     -1.910539      0.824365
  C      -7.816137     -4.969907      5.342026
  C      -7.035649     -4.163292      4.298443
  C      -7.941984     -3.695291      3.123632
  C      -9.024651     -2.744559      3.549198
  C     -10.348679     -3.166290      3.748765
  C     -11.330176     -2.285667      4.197155
  C     -11.025263     -0.942155      4.462475
  C     -12.092800      0.008040      4.957768
  C     -12.716341     -0.411846      6.273494
  C     -14.105752     -0.516960      6.410714
  C     -14.681168     -0.860379      7.638343
  C     -13.870973     -1.112736      8.746536
  C     -12.480209     -1.050514      8.610860
  C     -11.910190     -0.699907      7.386004
  C      -9.706669     -0.516040      4.262047
  C      -8.724164     -1.400438      3.813215
  C      -3.263274     -5.710754      7.490480
  C      -2.665341     -4.633988      6.574173
  C      -1.271125     -4.109513      7.041750
  C      -0.144348     -5.103367      6.939697
  C      -0.024405     -6.188160      7.821939
  C       1.000179     -7.125794      7.672805
  C       1.939766     -7.015369      6.640174
  C       3.028711     -8.041122      6.466169
  C       4.410440     -7.633832      6.950480
  C       5.524164     -8.413798      6.604942
  C       6.805176     -8.060310      7.025492
  C       6.998693     -6.906154      7.791696
  C       5.897125     -6.124491      8.143479
  C       4.612555     -6.489543      7.729617
  C       1.837438     -5.918751      5.772367
  C       0.808868     -4.990205      5.915304
  H      -4.354335     -2.045678      0.005878
  H      -2.598322     -2.072989     -0.309094
  H      -3.394202     -0.571630      0.227357
  H      -3.926057     -1.497395      2.407476
  H      -1.683539     -0.413566      1.996026
  H      -1.850730     -1.454543      3.435312
  H      -0.825147     -3.663875      3.539835
  H       1.149587     -5.034058      2.916368
  H       3.435756     -4.136340      0.035430
  H       2.546322     -5.621904      0.394320
  H       3.914846     -2.877046      2.601446
  H       5.463861     -3.312883      4.491263
  H       6.161874     -5.650857      5.025175
  H       5.352947     -7.526542      3.605932
  H       3.841083     -7.078538      1.683413
  H       1.919127     -2.390342     -0.386683
  H      -0.027853     -1.008517      0.252047
  H      -7.149953     -5.271234      6.163744
  H      -8.641425     -4.372364      5.754552
  H      -8.252526     -5.881350      4.904793
  H      -6.668521     -3.241937      4.788817
  H      -7.283722     -3.207849      2.387408
  H      -8.391671     -4.575519      2.636892
  H     -10.616443     -4.206994      3.550179
  H     -12.350985     -2.644726      4.351492
  H     -11.650730      1.011511      5.069233
  H     -12.892015      0.101147      4.204659
  H     -14.741589     -0.327453      5.541963
  H     -15.767301     -0.922159      7.729853
  H     -14.318934     -1.363988      9.709351
  H     -11.837715     -1.265585      9.467110
  H     -10.824250     -0.632004      7.292311
  H      -9.447298      0.528219      4.457338
  H      -7.702917     -1.040239      3.660395
  H      -4.293114     -5.944104      7.183501
  H      -2.660965     -6.629730      7.498742
  H      -3.277006     -5.350973      8.530403
  H      -3.319032     -3.741611      6.639963
  H      -1.022629     -3.218634      6.445042
  H      -1.375050     -3.782706      8.090422
  H      -0.688107     -6.259027      8.686454
  H       1.108536     -7.928093      8.407994
  H       3.111048     -8.295372      5.395963
  H       2.733118     -8.970349      6.981781
  H       5.381438     -9.307936      5.992072
  H       7.659208     -8.680115      6.745362
  H       8.001246     -6.625048      8.118596
  H       6.037277     -5.227339      8.749765
  H       3.755931     -5.876270      8.014232
  H       2.571038     -5.792056      4.971469
  H       0.743698     -4.149368      5.221712
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.997810443879
  N      -3.311988     -3.449356      2.111595
  C      -2.963238     -4.373950      1.030086
  C      -2.718163     -5.758256      1.616005
  N      -3.700002     -6.054790      2.699443
  C      -5.032682     -6.472927      2.154475
  C      -6.130799     -6.182973      3.169173
  N      -5.890057     -4.853573      3.758385
  Mo     -4.008424     -4.259814      3.786375
  N      -2.781842     -5.118977      5.097646
  C      -2.179160     -6.381480      4.636500
  C      -3.163888     -7.056090      3.666381
  H      -1.964994     -7.087629      5.460204
  H      -1.205825     -6.224000      4.142099
  H      -4.015039     -7.437206      4.247838
  H      -2.701072     -7.894826      3.113673
  H      -7.096873     -6.242383      2.633830
  H      -6.157615     -6.981652      3.940741
  H      -5.208935     -5.865623      1.253462
  H      -5.003889     -7.535487      1.857130
  H      -2.038948     -4.076722      0.503370
  H      -3.764485     -4.423305      0.260603
  H      -1.731247     -5.776917      2.080074
  H      -2.754705     -6.542149      0.837238
  C      -3.361682     -1.621763      0.385626
  C      -3.141474     -2.027128      1.846454
  C      -1.777649     -1.497577      2.395661
  C      -0.585156     -2.295878      1.973971
  C      -0.247593     -3.458377      2.682972
  C       0.834223     -4.248591      2.318715
  C       1.640364     -3.891502      1.223569
  C       2.839129     -4.732996      0.840368
  C       3.770700     -5.083330      1.980370
  C       4.254153     -4.085793      2.840377
  C       5.132803     -4.404335      3.877025
  C       5.519676     -5.733718      4.085878
  C       5.028403     -6.732725      3.246299
  C       4.172066     -6.405969      2.194233
  C       1.314601     -2.711789      0.530092
  C       0.215833     -1.922938      0.891822
  C      -7.874442     -4.979045      5.274226
  C      -7.074483     -4.158916      4.257913
  C      -7.968378     -3.636460      3.096665
  C      -9.031454     -2.676874      3.551000
  C     -10.364301     -3.077060      3.735495
  C     -11.327660     -2.190007      4.210656
  C     -10.995016     -0.862503      4.519060
  C     -12.043407      0.093096      5.043948
  C     -12.677842     -0.355806      6.344803
  C     -14.069313     -0.437541      6.477502
  C     -14.653925     -0.795264      7.696719
  C     -13.852146     -1.072698      8.805354
  C     -12.459939     -1.054788      8.669691
  C     -11.878528     -0.701390      7.448427
  C      -9.666767     -0.457435      4.333675
  C      -8.703015     -1.348199      3.857587
  C      -3.322220     -5.862013      7.413224
  C      -2.711411     -4.780982      6.512341
  C      -1.302420     -4.297400      6.992563
  C      -0.137408     -5.250489      6.892585
  C       0.013061     -6.337623      7.767114
  C       1.102785     -7.204552      7.654385
  C       2.059454     -7.040696      6.644854
  C       3.231211     -7.977718      6.523221
  C       4.538080     -7.423889      7.058520
  C       5.740118     -8.089719      6.777594
  C       6.960416     -7.602136      7.240718
  C       7.007062     -6.400710      7.957655
  C       5.816773     -5.741311      8.263703
  C       4.592061     -6.261026      7.833396
  C       1.915344     -5.955485      5.769563
  C       0.830914     -5.089312      5.884757
  H      -4.334345     -1.980775      0.019721
  H      -2.578939     -2.023784     -0.273565
  H      -3.348858     -0.527411      0.291952
  H      -3.911889     -1.509479      2.452970
  H      -1.644925     -0.449265      2.081678
  H      -1.848074     -1.541317      3.495600
  H      -0.859272     -3.747253      3.537328
  H       1.074814     -5.137590      2.911799
  H       3.410562     -4.183760      0.076229
  H       2.500835     -5.668935      0.363784
  H       3.924477     -3.053654      2.699018
  H       5.515193     -3.611615      4.523795
  H       6.179250     -5.990228      4.915145
  H       5.312664     -7.771727      3.412211
  H       3.791602     -7.190484      1.535118
  H       1.936369     -2.394000     -0.310854
  H       0.004342     -0.996967      0.350212
  H      -7.214292     -5.316628      6.086503
  H      -8.685678     -4.373134      5.701737
  H      -8.331289     -5.867225      4.810615
  H      -6.689321     -3.261311      4.777323
  H      -7.295991     -3.140837      2.378504
  H      -8.434140     -4.490861      2.579776
  H     -10.652134     -4.105639      3.503069
  H     -12.355753     -2.531853      4.353045
  H     -11.581943      1.084432      5.184161
  H     -12.837562      0.225306      4.292306
  H     -14.704278     -0.201297      5.614558
  H     -15.740687     -0.826218      7.787701
  H     -14.307336     -1.317855      9.763168
  H     -11.824279     -1.341958      9.513056
  H     -10.802744     -0.657331      7.359465
  H      -9.383504      0.578902      4.562305
  H      -7.669390     -1.003417      3.714919
  H      -4.354890     -6.073981      7.098993
  H      -2.741229     -6.794050      7.392221
  H      -3.330990     -5.522864      8.459211
  H      -3.355448     -3.884851      6.596941
  H      -1.069067     -3.393707      6.409533
  H      -1.426010     -3.982457      8.042372
  H      -0.670993     -6.446976      8.615772
  H       1.245194     -7.991588      8.403432
  H       3.391634     -8.228395      5.457093
  H       3.020027     -8.925877      7.041619
  H       5.710858     -9.009157      6.185793
  H       7.883497     -8.132310      7.000257
  H       7.963056     -5.999598      8.297396
  H       5.836812     -4.821643      8.852071
  H       3.661588     -5.769751      8.124025
  H       2.679566     -5.770707      5.008524
  H       0.773182     -4.220219      5.220267
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.000366822196
  N      -3.309182     -3.449952      2.115900
  C      -2.952202     -4.384104      1.043240
  C      -2.700270     -5.759200      1.645785
  N      -3.682623     -6.046204      2.730035
  C      -5.018977     -6.479429      2.190221
  C      -6.115616     -6.187334      3.202935
  N      -5.881109     -4.850723      3.777694
  Mo     -4.000471     -4.245734      3.799583
  N      -2.762444     -5.080707      5.118065
  C      -2.162769     -6.340813      4.663473
  C      -3.139037     -7.033820      3.707631
  H      -1.951257     -7.035302      5.496694
  H      -1.194283     -6.164745      4.162471
  H      -3.990549     -7.414246      4.288529
  H      -2.675654     -7.880201      3.167732
  H      -7.085687     -6.262172      2.676580
  H      -6.136787     -6.975466      3.984847
  H      -5.188566     -5.883164      1.281082
  H      -4.993672     -7.545816      1.905012
  H      -2.032514     -4.082942      0.510520
  H      -3.753744     -4.444704      0.275859
  H      -1.710387     -5.761540      2.113005
  H      -2.732635     -6.554913      0.878870
  C      -3.372970     -1.628799      0.372941
  C      -3.142436     -2.020610      1.836311
  C      -1.775907     -1.477689      2.382361
  C      -0.572218     -2.282529      1.970296
  C      -0.237201     -3.443086      2.685219
  C       0.849226     -4.229610      2.318547
  C       1.655706     -3.876661      1.225324
  C       2.853404     -4.723793      0.853074
  C       3.761369     -5.057383      2.017725
  C       4.230041     -4.051209      2.876190
  C       5.081529     -4.358062      3.937750
  C       5.472034     -5.681054      4.169024
  C       5.001661     -6.690296      3.328722
  C       4.159048     -6.377334      2.259182
  C       1.331424     -2.711600      0.514035
  C       0.229836     -1.929507      0.878695
  C      -7.868381     -4.969765      5.293541
  C      -7.070171     -4.156819      4.269891
  C      -7.966413     -3.651062      3.103282
  C      -9.034555     -2.692579      3.548374
  C     -10.365117     -3.098339      3.736684
  C     -11.333012     -2.211360      4.203306
  C     -11.007126     -0.879412      4.498813
  C     -12.060772      0.075563      5.014224
  C     -12.692897     -0.364100      6.319349
  C     -14.083957     -0.450284      6.453238
  C     -14.666428     -0.832272      7.665733
  C     -13.861811     -1.135758      8.765172
  C     -12.470244     -1.074932      8.637780
  C     -11.892528     -0.694105      7.425073
  C      -9.681620     -0.469259      4.309527
  C      -8.713047     -1.359240      3.841787
  C      -3.293759     -5.785796      7.465644
  C      -2.692591     -4.727350      6.531802
  C      -1.287782     -4.237881      7.007833
  C      -0.127756     -5.194271      6.904183
  C       0.028976     -6.273837      7.786228
  C       1.094563     -7.166209      7.648479
  C       2.038607     -7.016700      6.624864
  C       3.190906     -7.976481      6.480808
  C       4.524477     -7.466989      6.997830
  C       5.693724     -8.175688      6.682768
  C       6.941783     -7.737722      7.123562
  C       7.045202     -6.567221      7.883104
  C       5.887865     -5.860999      8.212130
  C       4.637625     -6.310921      7.777148
  C       1.900514     -5.925526      5.755725
  C       0.835451     -5.037519      5.894119
  H      -4.344821     -1.997883      0.014688
  H      -2.592268     -2.033022     -0.287317
  H      -3.362532     -0.534719      0.268729
  H      -3.910603     -1.494069      2.436383
  H      -1.653206     -0.426863      2.073245
  H      -1.850758     -1.505906      3.481835
  H      -0.853620     -3.731523      3.538541
  H       1.096118     -5.117839      2.907188
  H       3.427533     -4.186705      0.081012
  H       2.518092     -5.666154      0.387279
  H       3.911923     -3.018707      2.713957
  H       5.441957     -3.561816      4.592351
  H       6.119750     -5.925709      5.011102
  H       5.290445     -7.726944      3.508950
  H       3.793306     -7.171818      1.603535
  H       1.956987     -2.409188     -0.330472
  H       0.002792     -1.019846      0.316411
  H      -7.210175     -5.298206      6.111234
  H      -8.686216     -4.372261      5.720447
  H      -8.317204     -5.862201      4.830419
  H      -6.690927     -3.251294      4.780084
  H      -7.294895     -3.159217      2.381033
  H      -8.426629     -4.512829      2.593789
  H     -10.646074     -4.131121      3.513915
  H     -12.359447     -2.556810      4.348992
  H     -11.604256      1.070692      5.145345
  H     -12.856326      0.196350      4.260949
  H     -14.717877     -0.213245      5.595828
  H     -15.753471     -0.886428      7.751830
  H     -14.315095     -1.425376      9.715190
  H     -11.832692     -1.336033      9.484489
  H     -10.804106     -0.647137      7.332188
  H      -9.406242      0.567551      4.528294
  H      -7.685885     -1.013805      3.696774
  H      -4.325847     -6.003475      7.154010
  H      -2.730815     -6.729164      7.446006
  H      -3.311837     -5.428309      8.506779
  H      -3.338143     -3.832798      6.631428
  H      -1.053811     -3.338204      6.418654
  H      -1.413137     -3.916029      8.055537
  H      -0.666216     -6.394663      8.623021
  H       1.211208     -7.983702      8.368747
  H       3.321959     -8.236805      5.415590
  H       2.953511     -8.918830      7.002181
  H       5.620097     -9.082939      6.076728
  H       7.839292     -8.300571      6.859879
  H       8.021434     -6.214246      8.219727
  H       5.952483     -4.950940      8.812232
  H       3.737105     -5.755517      8.044735
  H       2.644844     -5.762006      4.971813
  H       0.758460     -4.188184      5.210101
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.000501372433
  N      -3.294488     -3.444289      2.126176
  C      -2.932472     -4.391486      1.069948
  C      -2.660965     -5.754027      1.695345
  N      -3.636991     -6.036671      2.788241
  C      -4.961206     -6.493575      2.254876
  C      -6.064752     -6.196929      3.262733
  N      -5.847408     -4.848806      3.815025
  Mo     -3.975267     -4.221166      3.825775
  N      -2.736199     -5.024050      5.159423
  C      -2.122974     -6.283152      4.728775
  C      -3.081506     -7.002737      3.785511
  H      -1.905105     -6.959160      5.570641
  H      -1.151609     -6.106463      4.229551
  H      -3.932757     -7.386034      4.364533
  H      -2.599790     -7.848559      3.261290
  H      -7.033619     -6.291633      2.737249
  H      -6.075725     -6.969579      4.057636
  H      -5.136300     -5.915131      1.337469
  H      -4.921764     -7.565428      1.986331
  H      -2.015555     -4.090703      0.533434
  H      -3.731110     -4.476890      0.304300
  H      -1.667034     -5.740893      2.161859
  H      -2.683857     -6.560079      0.938833
  C      -3.379726     -1.655649      0.350537
  C      -3.147332     -2.020129      1.821082
  C      -1.784365     -1.459003      2.344741
  C      -0.577259     -2.256014      1.938191
  C      -0.220704     -3.401129      2.672509
  C       0.875985     -4.179266      2.307560
  C       1.667734     -3.837648      1.202463
  C       2.875369     -4.674005      0.837196
  C       3.787217     -4.967953      2.010355
  C       4.241944     -3.926275      2.833245
  C       5.093598     -4.182502      3.907995
  C       5.495080     -5.491063      4.193008
  C       5.039174     -6.536797      3.389154
  C       4.197573     -6.274473      2.303319
  C       1.322108     -2.691582      0.479017
  C       0.215969     -1.913757      0.834407
  C      -7.829636     -4.968590      5.335466
  C      -7.044948     -4.161476      4.295982
  C      -7.948735     -3.686559      3.122229
  C      -9.029267     -2.733585      3.551197
  C     -10.352601     -3.158416      3.746465
  C     -11.327762     -2.268858      4.199231
  C     -11.019171     -0.929354      4.470111
  C     -12.085050      0.020810      4.969072
  C     -12.710575     -0.403817      6.282326
  C     -14.100183     -0.506099      6.419021
  C     -14.679828     -0.863471      7.636709
  C     -13.867112     -1.129070      8.739084
  C     -12.477938     -1.057020      8.602988
  C     -11.908632     -0.699175      7.388533
  C      -9.702151     -0.505036      4.273164
  C      -8.724062     -1.392680      3.820701
  C      -3.269243     -5.711795      7.500052
  C      -2.670608     -4.647421      6.568202
  C      -1.273971     -4.134683      7.038596
  C      -0.139641     -5.119300      6.933529
  C      -0.005585     -6.199656      7.818816
  C       1.021529     -7.133001      7.664263
  C       1.957069     -7.017046      6.628591
  C       3.060471     -8.028930      6.459180
  C       4.434708     -7.600671      6.946983
  C       5.556909     -8.370782      6.605821
  C       6.834578     -8.002775      7.025413
  C       7.015646     -6.844202      7.787611
  C       5.905651     -6.073588      8.136972
  C       4.624781     -6.453228      7.724660
  C       1.844599     -5.921708      5.760392
  C       0.813974     -4.995711      5.911491
  H      -4.352293     -2.034376      0.003620
  H      -2.598429     -2.063361     -0.306655
  H      -3.387046     -0.562247      0.232659
  H      -3.921584     -1.495445      2.411571
  H      -1.676497     -0.413264      2.013665
  H      -1.849129     -1.463467      3.444234
  H      -0.826518     -3.680253      3.538192
  H       1.144226     -5.051355      2.908546
  H       3.445909     -4.151413      0.051390
  H       2.547079     -5.631200      0.400380
  H       3.909155     -2.905008      2.633295
  H       5.439524     -3.357850      4.534043
  H       6.139115     -5.697517      5.049108
  H       5.338204     -7.562941      3.611801
  H       3.838040     -7.099970      1.683571
  H       1.935166     -2.392380     -0.374578
  H      -0.018154     -1.013236      0.260716
  H      -7.164964     -5.274467      6.156643
  H      -8.653515     -4.370693      5.750361
  H      -8.268657     -5.876316      4.893138
  H      -6.675766     -3.242623      4.789648
  H      -7.287333     -3.198442      2.389027
  H      -8.400488     -4.562885      2.630287
  H     -10.598535     -4.202392      3.536260
  H     -12.351968     -2.617557      4.354286
  H     -11.641362      1.023183      5.084557
  H     -12.883583      0.118368      4.215096
  H     -14.738668     -0.301476      5.559035
  H     -15.766585     -0.927529      7.724198
  H     -14.311073     -1.397018      9.701178
  H     -11.834562     -1.281563      9.454232
  H     -10.816937     -0.634312      7.287867
  H      -9.435292      0.536531      4.471800
  H      -7.703165     -1.037754      3.669403
  H      -4.298540     -5.940357      7.188979
  H      -2.688626     -6.644654      7.496765
  H      -3.289987     -5.349872      8.540470
  H      -3.322331     -3.754885      6.649822
  H      -1.029289     -3.242843      6.442159
  H      -1.382623     -3.807311      8.087049
  H      -0.688301     -6.291998      8.668366
  H       1.119326     -7.953145      8.383537
  H       3.149953     -8.287193      5.390448
  H       2.777192     -8.961365      6.976583
  H       5.423651     -9.268870      5.996755
  H       7.695032     -8.614855      6.747809
  H       8.015328     -6.550083      8.111736
  H       6.034921     -5.171713      8.738966
  H       3.762165     -5.846356      8.004987
  H       2.579782     -5.785904      4.963093
  H       0.738902     -4.158534      5.215857
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.999045260323
  N      -3.288725     -3.442244      2.128296
  C      -2.927318     -4.393973      1.075211
  C      -2.650579     -5.753305      1.704731
  N      -3.627281     -6.033149      2.799711
  C      -4.947027     -6.493254      2.268753
  C      -6.051948     -6.190918      3.276281
  N      -5.838685     -4.846175      3.820104
  Mo     -3.966395     -4.212933      3.827974
  N      -2.725953     -5.010720      5.167299
  C      -2.109917     -6.269033      4.743060
  C      -3.069562     -6.989238      3.800691
  H      -1.887647     -6.936617      5.592158
  H      -1.140345     -6.091571      4.241151
  H      -3.918563     -7.374026      4.382029
  H      -2.586361     -7.834248      3.276906
  H      -7.020170     -6.290515      2.750638
  H      -6.060835     -6.958622      4.076723
  H      -5.127985     -5.920620      1.347969
  H      -4.900682     -7.566386      2.008833
  H      -2.011586     -4.091106      0.537423
  H      -3.724546     -4.482153      0.307720
  H      -1.658457     -5.736506      2.171345
  H      -2.672741     -6.563437      0.952560
  C      -3.377599     -1.661396      0.345387
  C      -3.144031     -2.018443      1.817512
  C      -1.780233     -1.454076      2.336760
  C      -0.571961     -2.252640      1.932612
  C      -0.213453     -3.394345      2.671165
  C       0.883663     -4.171330      2.304773
  C       1.672898     -3.834089      1.197118
  C       2.880446     -4.671236      0.832991
  C       3.791325     -4.957143      2.009235
  C       4.247016     -3.912702      2.828282
  C       5.096355     -4.165675      3.905665
  C       5.496184     -5.472950      4.197776
  C       5.040926     -6.521650      3.397266
  C       4.199753     -6.262804      2.309704
  C       1.326876     -2.693103      0.467790
  C       0.220308     -1.916858      0.825801
  C      -7.821639     -4.963357      5.340662
  C      -7.037817     -4.159396      4.297903
  C      -7.942962     -3.691631      3.121726
  C      -9.023537     -2.741056      3.545816
  C     -10.352933     -3.145692      3.749018
  C     -11.343862     -2.283079      4.193530
  C     -11.036240     -0.935466      4.459747
  C     -12.101036      0.018339      4.953873
  C     -12.726330     -0.398597      6.269713
  C     -14.116506     -0.497311      6.405567
  C     -14.685366     -0.871391      7.635341
  C     -13.882716     -1.166140      8.740435
  C     -12.489328     -1.078642      8.623268
  C     -11.915978     -0.691307      7.392724
  C      -9.710432     -0.514723      4.258200
  C      -8.723522     -1.394248      3.810581
  C      -3.255710     -5.690193      7.505133
  C      -2.660090     -4.627314      6.575308
  C      -1.264940     -4.108801      7.042038
  C      -0.137262     -5.100264      6.937248
  C      -0.007713     -6.178871      7.825140
  C       1.011437     -7.121117      7.668442
  C       1.945349     -7.013336      6.630129
  C       3.037992     -8.036266      6.456236
  C       4.419541     -7.623394      6.938076
  C       5.531139     -8.406954      6.592560
  C       6.814787     -8.053211      7.006636
  C       7.012382     -6.897282      7.768464
  C       5.913018     -6.113060      8.121413
  C       4.626233     -6.477278      7.713807
  C       1.838684     -5.917860      5.761374
  C       0.812708     -4.986448      5.911409
  H      -4.351146     -2.042722      0.003682
  H      -2.596659     -2.071407     -0.310778
  H      -3.387449     -0.568196      0.223986
  H      -3.918249     -1.491664      2.405267
  H      -1.675360     -0.409517      2.001205
  H      -1.843844     -1.451700      3.436018
  H      -0.818810     -3.670417      3.538628
  H       1.156176     -5.039941      2.908134
  H       3.449345     -4.152638      0.042909
  H       2.552280     -5.630662      0.401564
  H       3.915861     -2.891681      2.624615
  H       5.441623     -3.339453      4.529878
  H       6.138467     -5.676404      5.056121
  H       5.338463     -7.547382      3.624829
  H       3.839344     -7.090588      1.693515
  H       1.939434     -2.399032     -0.388098
  H      -0.016746     -1.019656      0.248362
  H      -7.157715     -5.264773      6.164054
  H      -8.647830     -4.368317      5.755216
  H      -8.256997     -5.873294      4.899365
  H      -6.670886     -3.237648      4.787948
  H      -7.281946     -3.205445      2.386971
  H      -8.392181     -4.571206      2.633379
  H     -10.681804     -4.171949      3.567928
  H     -12.359057     -2.661068      4.340333
  H     -11.655065      1.020248      5.064066
  H     -12.899887      0.114162      4.199698
  H     -14.740686     -0.293862      5.536292
  H     -15.771203     -0.947867      7.725798
  H     -14.343210     -1.458238      9.688574
  H     -11.853814     -1.296331      9.481429
  H     -10.818956     -0.634381      7.312750
  H      -9.465508      0.531415      4.457950
  H      -7.705171     -1.035311      3.659585
  H      -4.284980     -5.921100      7.196148
  H      -2.669636     -6.619722      7.507013
  H      -3.275267     -5.325578      8.545048
  H      -3.312340     -3.734601      6.651578
  H      -1.018188     -3.219754      6.442347
  H      -1.368259     -3.777790      8.090078
  H      -0.687785     -6.263894      8.677745
  H       1.105910     -7.940382      8.389505
  H       3.119771     -8.294385      5.387108
  H       2.745962     -8.966362      6.973355
  H       5.385295     -9.303626      5.984354
  H       7.666977     -8.676037      6.727272
  H       8.016593     -6.616255      8.090273
  H       6.055164     -5.212681      8.722792
  H       3.772285     -5.859520      7.996833
  H       2.570791     -5.789686      4.960180
  H       0.742379     -4.148909      5.216823
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.000709846208
  N      -3.302648     -3.444820      2.123893
  C      -2.945310     -4.386919      1.058339
  C      -2.681417     -5.755609      1.670268
  N      -3.660753     -6.039947      2.759845
  C      -4.990602     -6.483536      2.224099
  C      -6.089967     -6.185271      3.235005
  N      -5.865202     -4.848321      3.795556
  Mo     -3.987123     -4.229980      3.811697
  N      -2.746060     -5.051356      5.141414
  C      -2.140092     -6.310502      4.698003
  C      -3.113234     -7.010417      3.744152
  H      -1.923060     -6.993361      5.541795
  H      -1.173388     -6.130287      4.195408
  H      -3.962157     -7.393620      4.326960
  H      -2.645332     -7.857105      3.209246
  H      -7.059231     -6.270809      2.708894
  H      -6.105765     -6.964941      4.026573
  H      -5.167653     -5.895916      1.309486
  H      -4.953359     -7.551799      1.950424
  H      -2.027232     -4.083581      0.523393
  H      -3.744965     -4.457604      0.288962
  H      -1.694268     -5.750261      2.135821
  H      -2.710203     -6.557897      0.910072
  C      -3.377241     -1.641623      0.364304
  C      -3.145282     -2.018024      1.831610
  C      -1.779773     -1.466556      2.366056
  C      -0.574327     -2.270078      1.957445
  C      -0.229718     -3.422935      2.682635
  C       0.861011     -4.205861      2.314945
  C       1.659386     -3.860373      1.214858
  C       2.860761     -4.704106      0.846011
  C       3.769347     -5.016539      2.016740
  C       4.233198     -3.993846      2.858356
  C       5.083341     -4.277914      3.927307
  C       5.475950     -5.594649      4.186453
  C       5.011388     -6.621110      3.363389
  C       4.170672     -6.330908      2.284608
  C       1.326576     -2.706045      0.495909
  C       0.223936     -1.925569      0.858561
  C      -7.851588     -4.966419      5.312970
  C      -7.058856     -4.157432      4.281595
  C      -7.958531     -3.668148      3.110748
  C      -9.032951     -2.712270      3.547401
  C     -10.360247     -3.126613      3.739226
  C     -11.332751     -2.239369      4.198287
  C     -11.015617     -0.903266      4.481062
  C     -12.075459      0.049527      4.987727
  C     -12.704338     -0.382042      6.297110
  C     -14.094779     -0.476012      6.432345
  C     -14.674777     -0.853141      7.647097
  C     -13.867191     -1.146413      8.746853
  C     -12.476627     -1.072735      8.619032
  C     -11.901772     -0.695312      7.405305
  C      -9.693283     -0.485977      4.287664
  C      -8.719775     -1.374866      3.827929
  C      -3.276064     -5.745547      7.489065
  C      -2.677986     -4.686033      6.553087
  C      -1.277076     -4.185450      7.024640
  C      -0.129130     -5.154520      6.920504
  C       0.016237     -6.235488      7.802886
  C       1.063638     -7.147540      7.656331
  C       2.002817     -7.014474      6.625944
  C       3.129691     -8.001897      6.465533
  C       4.484888     -7.532562      6.967092
  C       5.630610     -8.272120      6.636323
  C       6.894961     -7.868632      7.064073
  C       7.037462     -6.710407      7.835275
  C       5.903843     -5.971871      8.177022
  C       4.638156     -6.380384      7.745944
  C       1.877410     -5.919871      5.759139
  C       0.828800     -5.013482      5.904568
  H      -4.350562     -2.015910      0.014849
  H      -2.596998     -2.048873     -0.294482
  H      -3.376306     -0.547723      0.253381
  H      -3.915960     -1.490810      2.425836
  H      -1.664159     -0.418669      2.044585
  H      -1.849904     -1.481084      3.465468
  H      -0.841333     -3.706028      3.542336
  H       1.120220     -5.084906      2.910369
  H       3.432961     -4.175390      0.065848
  H       2.528114     -5.654002      0.395130
  H       3.910019     -2.965910      2.678235
  H       5.437963     -3.468729      4.568765
  H       6.121009     -5.821831      5.036034
  H       5.302710     -7.653581      3.565106
  H       3.805996     -7.140283      1.646829
  H       1.946961     -2.408059     -0.353952
  H      -0.006107     -1.020727      0.290193
  H      -7.191660     -5.283105      6.133881
  H      -8.672963     -4.369917      5.734678
  H      -8.294248     -5.866550      4.859043
  H      -6.684878     -3.245355      4.784121
  H      -7.290528     -3.178728      2.383834
  H      -8.413108     -4.537906      2.609860
  H     -10.628996     -4.164302      3.524642
  H     -12.357708     -2.587745      4.348214
  H     -11.625331      1.048591      5.110045
  H     -12.872258      0.158174      4.233764
  H     -14.730507     -0.252089      5.573276
  H     -15.761456     -0.916164      7.733030
  H     -14.317439     -1.435218      9.698892
  H     -11.837183     -1.315023      9.469537
  H     -10.812474     -0.641186      7.310292
  H      -9.422752      0.553498      4.495983
  H      -7.695126     -1.024418      3.679586
  H      -4.307394     -5.969468      7.180304
  H      -2.703414     -6.683344      7.479791
  H      -3.293762     -5.383518      8.528678
  H      -3.326072     -3.792097      6.644993
  H      -1.037636     -3.289264      6.432363
  H      -1.395833     -3.860935      8.072679
  H      -0.667206     -6.338011      8.650510
  H       1.174132     -7.963475      8.377964
  H       3.238621     -8.259969      5.397902
  H       2.870393     -8.940537      6.983143
  H       5.526547     -9.174031      6.027011
  H       7.773977     -8.455344      6.790413
  H       8.026011     -6.389072      8.167331
  H       6.001589     -5.066497      8.779549
  H       3.758071     -5.792613      8.012489
  H       2.612258     -5.774049      4.963005
  H       0.751789     -4.170810      5.214946
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.000373379646
  N      -3.298381     -3.449057      2.121074
  C      -2.935033     -4.391174      1.060775
  C      -2.673939     -5.757248      1.682521
  N      -3.651289     -6.040605      2.771643
  C      -4.982280     -6.492551      2.235334
  C      -6.083358     -6.200807      3.245010
  N      -5.859304     -4.851683      3.806026
  Mo     -3.986870     -4.233107      3.820835
  N      -2.750860     -5.040903      5.143621
  C      -2.140160     -6.303421      4.707723
  C      -3.095820     -7.023158      3.768073
  H      -1.923633     -6.988004      5.534679
  H      -1.166072     -6.132323      4.208270
  H      -3.947984     -7.404847      4.346980
  H      -2.614073     -7.868382      3.242384
  H      -7.054397     -6.289680      2.722009
  H      -6.098361     -6.978700      4.031082
  H      -5.155637     -5.908418      1.324767
  H      -4.949780     -7.563604      1.952369
  H      -2.015548     -4.094204      0.528984
  H      -3.733223     -4.468268      0.297429
  H      -1.672149     -5.749155      2.153315
  H      -2.698693     -6.559171      0.921814
  C      -3.374149     -1.646824      0.354508
  C      -3.144430     -2.020775      1.822949
  C      -1.779271     -1.466178      2.355070
  C      -0.570960     -2.265651      1.948204
  C      -0.221663     -3.416100      2.676823
  C       0.873941     -4.196843      2.313683
  C       1.672254     -3.851785      1.213683
  C       2.877601     -4.692234      0.850900
  C       3.785757     -4.998325      2.023462
  C       4.242094     -3.964745      2.855567
  C       5.092235     -4.232483      3.928664
  C       5.489489     -5.544736      4.202698
  C       5.030860     -6.582267      3.389994
  C       4.192405     -6.308248      2.305064
  C       1.331578     -2.699772      0.495612
  C       0.226316     -1.919574      0.848333
  C      -7.844157     -4.969911      5.324810
  C      -7.054167     -4.161535      4.290655
  C      -7.954618     -3.676655      3.118537
  C      -9.030807     -2.721404      3.552111
  C     -10.357422     -3.137440      3.744983
  C     -11.331411     -2.250663      4.201351
  C     -11.016456     -0.913159      4.480471
  C     -12.077750      0.039518      4.984296
  C     -12.706263     -0.389346      6.294740
  C     -14.096578     -0.485064      6.429962
  C     -14.676739     -0.853415      7.646404
  C     -13.868018     -1.134620      8.748297
  C     -12.477834     -1.064164      8.617451
  C     -11.904766     -0.697438      7.402183
  C      -9.695408     -0.494723      4.286363
  C      -8.719996     -1.382971      3.829452
  C      -3.278954     -5.728061      7.491457
  C      -2.682513     -4.668718      6.553569
  C      -1.282920     -4.162049      7.022303
  C      -0.140033     -5.136872      6.917794
  C       0.002776     -6.215988      7.803148
  C       1.041241     -7.137406      7.652804
  C       1.979380     -7.010769      6.620727
  C       3.095121     -8.009725      6.454342
  C       4.459534     -7.559760      6.949758
  C       5.595603     -8.312724      6.616568
  C       6.865369     -7.924242      7.041512
  C       7.024923     -6.760155      7.800200
  C       5.901072     -6.007387      8.143991
  C       4.628157     -6.409214      7.727939
  C       1.858879     -5.915815      5.753449
  C       0.814703     -5.004057      5.897784
  H      -4.346530     -2.020240      0.001532
  H      -2.592434     -2.052251     -0.303394
  H      -3.374133     -0.553126      0.241566
  H      -3.917467     -1.495188      2.414992
  H      -1.670612     -0.418051      2.031666
  H      -1.848688     -1.475639      3.454500
  H      -0.830929     -3.699179      3.538438
  H       1.136211     -5.073280      2.911423
  H       3.453615     -4.167833      0.070599
  H       2.547166     -5.645087      0.405170
  H       3.911249     -2.941201      2.664288
  H       5.441448     -3.413797      4.560898
  H       6.132734     -5.760077      5.056949
  H       5.327002     -7.610901      3.603889
  H       3.832666     -7.127551      1.677252
  H       1.948355     -2.398285     -0.355184
  H      -0.002411     -1.015142      0.278606
  H      -7.181009     -5.281622      6.145102
  H      -8.664269     -4.367669      5.740727
  H      -8.288236     -5.873644      4.879439
  H      -6.681202     -3.247389      4.790083
  H      -7.288563     -3.187764      2.389612
  H      -8.408878     -4.547979      2.620107
  H     -10.624484     -4.175982      3.533171
  H     -12.355857     -2.600394      4.352058
  H     -11.629023      1.039358      5.104287
  H     -12.874651      0.145155      4.230028
  H     -14.732656     -0.266490      5.569530
  H     -15.763442     -0.914459      7.733392
  H     -14.316382     -1.413430      9.704039
  H     -11.836935     -1.300722      9.468549
  H     -10.816091     -0.641223      7.306261
  H      -9.427335      0.545549      4.492096
  H      -7.695891     -1.031046      3.680356
  H      -4.309831     -5.954810      7.183699
  H      -2.703323     -6.664039      7.485745
  H      -3.296793     -5.363618      8.530153
  H      -3.332112     -3.775339      6.641625
  H      -1.042574     -3.268633      6.426279
  H      -1.396134     -3.834228      8.070025
  H      -0.682503     -6.316201      8.648657
  H       1.144919     -7.955963      8.371519
  H       3.194053     -8.267064      5.385964
  H       2.824594     -8.946198      6.970175
  H       5.479046     -9.214611      6.009618
  H       7.736449     -8.523377      6.769254
  H       8.018351     -6.449249      8.127692
  H       6.013236     -5.103189      8.745687
  H       3.754141     -5.819327      8.009106
  H       2.597314     -5.770094      4.960618
  H       0.739672     -4.160289      5.209353
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.000800540337
  N      -3.297326     -3.443676      2.125571
  C      -2.936808     -4.388678      1.065619
  C      -2.668716     -5.753477      1.686271
  N      -3.645990     -6.036771      2.777923
  C      -4.971993     -6.488781      2.243194
  C      -6.074318     -6.191756      3.252222
  N      -5.854307     -4.847844      3.807579
  Mo     -3.980096     -4.223829      3.820787
  N      -2.740354     -5.034026      5.153374
  C      -2.129373     -6.293833      4.717921
  C      -3.093928     -7.004474      3.769398
  H      -1.909967     -6.974169      5.558779
  H      -1.160062     -6.116287      4.216696
  H      -3.943374     -7.389394      4.350203
  H      -2.616854     -7.849217      3.239247
  H      -7.043728     -6.283427      2.727055
  H      -6.087082     -6.967032      4.046238
  H      -5.147035     -5.906015      1.327074
  H      -4.933527     -7.558565      1.970108
  H      -2.018777     -4.086975      0.530707
  H      -3.735492     -4.467787      0.298173
  H      -1.677578     -5.744247      2.152533
  H      -2.693296     -6.557418      0.927646
  C      -3.377711     -1.649301      0.355948
  C      -3.146067     -2.018543      1.825330
  C      -1.781747     -1.461644      2.353204
  C      -0.574961     -2.261910      1.946498
  C      -0.224670     -3.410247      2.676713
  C       0.869100     -4.190349      2.310956
  C       1.664236     -3.847771      1.208146
  C       2.869099     -4.687572      0.841503
  C       3.779214     -4.988822      2.014046
  C       4.238698     -3.956516      2.846220
  C       5.089540     -4.226648      3.918277
  C       5.486510     -5.539227      4.191037
  C       5.026158     -6.575460      3.377684
  C       4.185427     -6.299118      2.294922
  C       1.325242     -2.698430      0.484891
  C       0.220109     -1.920249      0.844451
  C      -7.838800     -4.966878      5.326368
  C      -7.050486     -4.159111      4.290191
  C      -7.952466     -3.678680      3.117339
  C      -9.030475     -2.724808      3.548926
  C     -10.356427     -3.142286      3.743517
  C     -11.332714     -2.257570      4.197842
  C     -11.020495     -0.918399      4.473548
  C     -12.083560      0.033480      4.975144
  C     -12.710752     -0.393233      6.286925
  C     -14.100856     -0.491127      6.422711
  C     -14.679377     -0.861047      7.639905
  C     -13.869927     -1.145192      8.740625
  C     -12.479824     -1.067899      8.610899
  C     -11.908043     -0.695767      7.395734
  C      -9.700094     -0.497841      4.277849
  C      -8.722561     -1.384741      3.822949
  C      -3.270775     -5.722622      7.497746
  C      -2.673305     -4.661325      6.563151
  C      -1.274887     -4.152938      7.032877
  C      -0.134940     -5.131022      6.928391
  C       0.004731     -6.210574      7.813737
  C       1.039569     -7.135970      7.662037
  C       1.977173     -7.012761      6.628957
  C       3.088503     -8.016365      6.461199
  C       4.456060     -7.573224      6.954287
  C       5.586504     -8.333325      6.617888
  C       6.859644     -7.952355      7.039948
  C       7.027891     -6.790547      7.800231
  C       5.909512     -6.030819      8.146451
  C       4.633400     -6.423542      7.731858
  C       1.859334     -5.917735      5.761334
  C       0.819429     -5.001515      5.907698
  H      -4.350786     -2.025722      0.007997
  H      -2.596484     -2.056533     -0.301482
  H      -3.380840     -0.555698      0.241285
  H      -3.918609     -1.491980      2.416749
  H      -1.672021     -0.414787      2.026032
  H      -1.849002     -1.468699      3.452688
  H      -0.833392     -3.690585      3.539651
  H       1.133698     -5.064735      2.910544
  H       3.439695     -4.162091      0.057818
  H       2.539205     -5.641562      0.398128
  H       3.910250     -2.931870      2.656768
  H       5.440081     -3.409654      4.551912
  H       6.131232     -5.755919      5.043944
  H       5.321656     -7.604745      3.589662
  H       3.822814     -7.116679      1.666511
  H       1.942101     -2.401588     -0.367452
  H      -0.012574     -1.018048      0.272911
  H      -7.176729     -5.277447      6.147941
  H      -8.662356     -4.371018      5.744753
  H      -8.278533     -5.871172      4.877908
  H      -6.679725     -3.242706      4.787141
  H      -7.288221     -3.190022      2.386709
  H      -8.405153     -4.552392      2.621723
  H     -10.624563     -4.181244      3.535330
  H     -12.356086     -2.610227      4.349228
  H     -11.636495      1.034247      5.093314
  H     -12.881415      0.135975      4.221022
  H     -14.735805     -0.277847      5.562241
  H     -15.766048     -0.926958      7.726850
  H     -14.318307     -1.429030      9.696151
  H     -11.839019     -1.296876      9.462948
  H     -10.815384     -0.636828      7.299944
  H      -9.435106      0.543285      4.481223
  H      -7.700843     -1.031402      3.673348
  H      -4.301282     -5.949125      7.188806
  H      -2.693351     -6.657504      7.492600
  H      -3.289672     -5.359265      8.537555
  H      -3.323155     -3.767905      6.648839
  H      -1.032816     -3.259940      6.437025
  H      -1.386506     -3.825067      8.080820
  H      -0.679891     -6.308033      8.661151
  H       1.141372     -7.955420      8.381523
  H       3.184695     -8.273435      5.392635
  H       2.813755     -8.952031      6.977119
  H       5.463493     -9.234232      6.010721
  H       7.726562     -8.556769      6.765626
  H       8.023981     -6.486300      8.126229
  H       6.027763     -5.127111      8.747923
  H       3.764103     -5.826446      8.012366
  H       2.596515     -5.775697      4.966902
  H       0.746017     -4.159683      5.216855
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.000818257568
  N      -3.299159     -3.445023      2.124523
  C      -2.939266     -4.387584      1.062059
  C      -2.674790     -5.754542      1.679243
  N      -3.652233     -6.038522      2.770007
  C      -4.980823     -6.486970      2.234550
  C      -6.081763     -6.190935      3.244729
  N      -5.859272     -4.848713      3.803182
  Mo     -3.984315     -4.228130      3.818175
  N      -2.745107     -5.042043      5.147636
  C      -2.136439     -6.302268      4.708959
  C      -3.101438     -7.011282      3.759471
  H      -1.918097     -6.986131      5.546388
  H      -1.167162     -6.124614      4.207520
  H      -3.951786     -7.395987      4.339071
  H      -2.625190     -7.855693      3.228141
  H      -7.051994     -6.280051      2.720857
  H      -6.095968     -6.968257      4.036069
  H      -5.155056     -5.900771      1.320780
  H      -4.944918     -7.555721      1.955957
  H      -2.020175     -4.086802      0.528929
  H      -3.738503     -4.462394      0.295048
  H      -1.682419     -5.747575      2.145688
  H      -2.700919     -6.556670      0.918713
  C      -3.375479     -1.645777      0.359285
  C      -3.145020     -2.019144      1.827746
  C      -1.780072     -1.465671      2.358546
  C      -0.573817     -2.266704      1.951029
  C      -0.225615     -3.417291      2.679022
  C       0.867819     -4.198426      2.313021
  C       1.664801     -3.854355      1.211757
  C       2.868567     -4.695688      0.845371
  C       3.778263     -5.002191      2.016798
  C       4.238895     -3.972720      2.851796
  C       5.090313     -4.246852      3.922361
  C       5.485547     -5.560883      4.190969
  C       5.023267     -6.594252      3.375148
  C       4.183036     -6.313809      2.293253
  C       1.327186     -2.702483      0.491955
  C       0.222911     -1.922875      0.850473
  C      -7.844867     -4.967280      5.321098
  C      -7.054308     -4.158929      4.287415
  C      -7.954831     -3.674246      3.115240
  C      -9.031167     -2.719401      3.548942
  C     -10.358000     -3.134862      3.741962
  C     -11.332870     -2.249509      4.198227
  C     -11.018317     -0.911704      4.477557
  C     -12.079919      0.040615      4.981415
  C     -12.708317     -0.388526      6.291828
  C     -14.098641     -0.484513      6.426909
  C     -14.678022     -0.856231      7.643910
  C     -13.870466     -1.141322      8.745945
  C     -12.479802     -1.068593      8.617559
  C     -11.905450     -0.696982      7.401317
  C      -9.696506     -0.492731      4.283328
  C      -8.720770     -1.380552      3.826342
  C      -3.274859     -5.732379      7.493771
  C      -2.677261     -4.672243      6.558193
  C      -1.277392     -4.167453      7.028197
  C      -0.133597     -5.141210      6.924164
  C       0.008838     -6.221194      7.808396
  C       1.049181     -7.140792      7.658827
  C       1.986611     -7.014179      6.625983
  C       3.104354     -8.011075      6.460709
  C       4.466648     -7.555395      6.956343
  C       5.605056     -8.305068      6.623459
  C       6.873918     -7.911869      7.047165
  C       7.028700     -6.752999      7.814830
  C       5.902480     -6.003753      8.158386
  C       4.631986     -6.403461      7.733213
  C       1.864965     -5.919595      5.758465
  C       0.821995     -5.006972      5.905171
  H      -4.348827     -2.019407      0.009128
  H      -2.594344     -2.052430     -0.298685
  H      -3.375855     -0.551942      0.247008
  H      -3.917055     -1.492553      2.420173
  H      -1.669083     -0.418262      2.033731
  H      -1.848718     -1.475141      3.457975
  H      -0.835069     -3.699196      3.540774
  H       1.130504     -5.074648      2.910903
  H       3.441345     -4.169505      0.063796
  H       2.537383     -5.647782      0.398696
  H       3.910988     -2.947361      2.665412
  H       5.443282     -3.431750      4.557141
  H       6.130188     -5.780757      5.042952
  H       5.317341     -7.624469      3.584316
  H       3.819935     -7.129173      1.662248
  H       1.944757     -2.403886     -0.359419
  H      -0.006848     -1.018441      0.281301
  H      -7.183355     -5.279942      6.142283
  H      -8.666548     -4.368935      5.739615
  H      -8.286793     -5.870157      4.871911
  H      -6.681838     -3.244755      4.787237
  H      -7.288511     -3.185239      2.386649
  H      -8.408421     -4.545878      2.616717
  H     -10.628303     -4.172782      3.531060
  H     -12.356875     -2.600692      4.348440
  H     -11.631424      1.040577      5.101449
  H     -12.876923      0.146088      4.227034
  H     -14.733664     -0.265324      5.566644
  H     -15.764717     -0.919106      7.730611
  H     -14.320884     -1.423889      9.700099
  H     -11.840250     -1.307659      9.468575
  H     -10.815100     -0.641096      7.306887
  H      -9.428950      0.547788      4.489233
  H      -7.697293     -1.028448      3.677437
  H      -4.305678     -5.958127      7.185034
  H      -2.699277     -6.668360      7.486866
  H      -3.292765     -5.369435      8.533333
  H      -3.326454     -3.778667      6.646499
  H      -1.036670     -3.273156      6.433641
  H      -1.392133     -3.841303      8.076268
  H      -0.673252     -6.319083      8.657672
  H       1.155632     -7.957811      8.380003
  H       3.205325     -8.268603      5.392383
  H       2.837357     -8.948270      6.977343
  H       5.491405     -9.207004      6.015961
  H       7.747111     -8.507143      6.773115
  H       8.020975     -6.439962      8.143836
  H       6.011150     -5.098849      8.759786
  H       3.757621     -5.808896      8.003373
  H       2.599033     -5.777547      4.960973
  H       0.745374     -4.165176      5.214639
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.000824802088
  N      -3.299244     -3.445373      2.124351
  C      -2.938057     -4.388384      1.062469
  C      -2.673571     -5.754906      1.680476
  N      -3.651447     -6.038461      2.770872
  C      -4.980099     -6.487559      2.235578
  C      -6.080987     -6.191525      3.245766
  N      -5.858843     -4.849064      3.803649
  Mo     -3.984104     -4.228013      3.818277
  N      -2.744861     -5.041008      5.147854
  C      -2.135574     -6.300430      4.710239
  C      -3.099662     -7.010502      3.761517
  H      -1.916745     -6.983703      5.547673
  H      -1.166119     -6.122813      4.208848
  H      -3.949799     -7.395390      4.341258
  H      -2.622172     -7.854484      3.230666
  H      -7.051572     -6.281403      2.722600
  H      -6.094866     -6.968751      4.037137
  H      -5.155954     -5.902048      1.321760
  H      -4.944087     -7.556382      1.956964
  H      -2.019158     -4.087109      0.529370
  H      -3.737154     -4.464144      0.295574
  H      -1.680804     -5.746534      2.147536
  H      -2.698979     -6.557764      0.920693
  C      -3.376075     -1.647023      0.357924
  C      -3.145355     -2.019362      1.826653
  C      -1.780626     -1.464936      2.357574
  C      -0.573757     -2.265721      1.950679
  C      -0.225640     -3.416077      2.678901
  C       0.868139     -4.196872      2.313518
  C       1.665623     -3.852720      1.212660
  C       2.869663     -4.693973      0.847017
  C       3.778721     -5.000005      2.019073
  C       4.238570     -3.970139      2.854013
  C       5.089537     -4.243587      3.925096
  C       5.485419     -5.557275      4.194199
  C       5.023993     -6.591078      3.378425
  C       4.183979     -6.311365      2.296124
  C       1.327882     -2.701259      0.492205
  C       0.223040     -1.922182      0.850080
  C      -7.844206     -4.967725      5.321872
  C      -7.054059     -4.159439      4.287749
  C      -7.954873     -3.675417      3.115519
  C      -9.031446     -2.720736      3.548942
  C     -10.358150     -3.136446      3.742297
  C     -11.333210     -2.251291      4.198300
  C     -11.018944     -0.913216      4.477078
  C     -12.080688      0.039073      4.980681
  C     -12.708831     -0.389680      6.291341
  C     -14.099109     -0.485953      6.426650
  C     -14.678402     -0.856135      7.643775
  C     -13.870195     -1.139335      8.745734
  C     -12.479709     -1.067185      8.616190
  C     -11.906303     -0.697189      7.400083
  C      -9.697547     -0.494138      4.282577
  C      -8.721439     -1.381681      3.825863
  C      -3.274217     -5.730789      7.494170
  C      -2.677171     -4.670663      6.558258
  C      -1.277784     -4.164829      7.028046
  C      -0.134605     -5.139179      6.923667
  C       0.007808     -6.218904      7.808192
  C       1.047427     -7.139217      7.658174
  C       1.985096     -7.012711      6.625518
  C       3.101822     -8.010680      6.459452
  C       4.465003     -7.557205      6.954960
  C       5.600937     -8.310355      6.621302
  C       6.871213     -7.920557      7.044075
  C       7.030259     -6.760075      7.808407
  C       5.906393     -6.007693      8.152744
  C       4.634065     -6.405637      7.731622
  C       1.863831     -5.918063      5.757998
  C       0.820382     -5.005851      5.904000
  H      -4.349150     -2.021403      0.007829
  H      -2.594569     -2.053757     -0.299516
  H      -3.376126     -0.553255      0.244889
  H      -3.917264     -1.492458      2.418913
  H      -1.669986     -0.417409      2.032840
  H      -1.849564     -1.473966      3.457000
  H      -0.835356     -3.698127      3.540472
  H       1.130805     -5.072977      2.911545
  H       3.442725     -4.168172      0.065364
  H       2.538896     -5.646258      0.400352
  H       3.910322     -2.944965      2.667228
  H       5.442082     -3.428130      4.559637
  H       6.129821     -5.776597      5.046525
  H       5.318614     -7.621090      3.587961
  H       3.821826     -7.127073      1.665017
  H       1.945451     -2.403087     -0.359317
  H      -0.007017     -1.018139      0.280419
  H      -7.182511     -5.279971      6.143092
  H      -8.666067     -4.369619      5.740374
  H      -8.285846     -5.870863      4.872969
  H      -6.681788     -3.244923      4.787083
  H      -7.288938     -3.186441      2.386555
  H      -8.408398     -4.547305      2.617419
  H     -10.628325     -4.174461      3.531860
  H     -12.357091     -2.602801      4.348730
  H     -11.632374      1.039145      5.100330
  H     -12.877842      0.144118      4.226366
  H     -14.734352     -0.267883      5.566314
  H     -15.765098     -0.918701      7.730829
  H     -14.319723     -1.420157      9.700843
  H     -11.839468     -1.305744      9.466780
  H     -10.815955     -0.640843      7.305051
  H      -9.430709      0.546488      4.488158
  H      -7.698134     -1.029328      3.676727
  H      -4.305031     -5.956873      7.185662
  H      -2.698330     -6.666624      7.487463
  H      -3.292420     -5.367408      8.533524
  H      -3.326577     -3.777217      6.646576
  H      -1.037165     -3.270832      6.432985
  H      -1.391654     -3.837978      8.076017
  H      -0.675443     -6.317632      8.656244
  H       1.152796     -7.956964      8.378465
  H       3.201959     -8.268445      5.391173
  H       2.833425     -8.947497      6.976016
  H       5.484504     -9.212587      6.014774
  H       7.742426     -8.518722      6.770026
  H       8.023754     -6.449268      8.135853
  H       6.017582     -5.102871      8.753776
  H       3.761166     -5.810826      8.005851
  H       2.599228     -5.775075      4.961917
  H       0.746289     -4.162554      5.215086
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.000828890732
  N      -3.298588     -3.444702      2.125721
  C      -2.937068     -4.388291      1.064392
  C      -2.671944     -5.754483      1.682873
  N      -3.649725     -6.037958      2.773478
  C      -4.977747     -6.487523      2.238246
  C      -6.078923     -6.191010      3.248065
  N      -5.857673     -4.848521      3.805183
  Mo     -3.983302     -4.226684      3.819767
  N      -2.744037     -5.038631      5.149881
  C      -2.134268     -6.297887      4.713495
  C      -3.097782     -7.009264      3.765041
  H      -1.915541     -6.980810      5.551285
  H      -1.164605     -6.120477      4.212298
  H      -3.948289     -7.393876      4.344405
  H      -2.619644     -7.853586      3.235309
  H      -7.049274     -6.281530      2.724473
  H      -6.092535     -6.967890      4.039980
  H      -5.154185     -5.902016      1.324471
  H      -4.940609     -7.556114      1.959032
  H      -2.018144     -4.086764      0.531548
  H      -3.735876     -4.464624      0.297223
  H      -1.679205     -5.745669      2.150172
  H      -2.696747     -6.557759      0.923557
  C      -3.375266     -1.647604      0.357758
  C      -3.145172     -2.018922      1.826860
  C      -1.780420     -1.463939      2.357137
  C      -0.573700     -2.264765      1.950194
  C      -0.225402     -3.414681      2.678757
  C       0.868188     -4.195506      2.313605
  C       1.665378     -3.851550      1.212490
  C       2.869543     -4.692420      0.846309
  C       3.779232     -4.997715      2.018087
  C       4.239031     -3.967462      2.852586
  C       5.090538     -4.240279      3.923415
  C       5.487528     -5.553640      4.192423
  C       5.026411     -6.587814      3.376934
  C       4.185499     -6.308788      2.295132
  C       1.327683     -2.700406      0.491357
  C       0.222747     -1.921467      0.849418
  C      -7.843184     -4.967504      5.323163
  C      -7.053305     -4.159257      4.288692
  C      -7.954231     -3.676257      3.116108
  C      -9.031372     -2.721884      3.548865
  C     -10.357852     -3.138303      3.742233
  C     -11.333337     -2.253257      4.197651
  C     -11.019811     -0.914900      4.475726
  C     -12.082125      0.037120      4.978638
  C     -12.710222     -0.391238      6.289450
  C     -14.100472     -0.488113      6.424624
  C     -14.679775     -0.858067      7.641733
  C     -13.871459     -1.140834      8.743701
  C     -12.481048     -1.067512      8.614319
  C     -11.907764     -0.697453      7.398415
  C      -9.698675     -0.495236      4.281201
  C      -8.722080     -1.382576      3.825121
  C      -3.273877     -5.727607      7.496261
  C      -2.676783     -4.667715      6.560025
  C      -1.277718     -4.161223      7.029888
  C      -0.135062     -5.136296      6.925588
  C       0.006817     -6.215977      7.810277
  C       1.045208     -7.137555      7.659589
  C       1.982512     -7.012180      6.626447
  C       3.097529     -8.011884      6.459354
  C       4.462131     -7.561138      6.953576
  C       5.595971     -8.317316      6.619596
  C       6.867588     -7.930277      7.040826
  C       7.030249     -6.768854      7.802940
  C       5.908479     -6.013530      8.147735
  C       4.634657     -6.409395      7.729153
  C       1.861652     -5.917758      5.758528
  C       0.819530     -5.004178      5.905328
  H      -4.348303     -2.021845      0.007530
  H      -2.593577     -2.054723     -0.299225
  H      -3.375738     -0.553895      0.244172
  H      -3.917385     -1.492167      2.418814
  H      -1.668993     -0.416808      2.031285
  H      -1.848759     -1.472849      3.456602
  H      -0.834801     -3.696304      3.540698
  H       1.130892     -5.071205      2.912249
  H       3.441923     -4.166465      0.064236
  H       2.539172     -5.644922      0.399819
  H       3.910281     -2.942452      2.665741
  H       5.442888     -3.424512      4.557654
  H       6.132738     -5.772434      5.044305
  H       5.321914     -7.617597      3.586372
  H       3.823469     -7.124733      1.664267
  H       1.945005     -2.402817     -0.360470
  H      -0.007424     -1.017488      0.279697
  H      -7.181601     -5.279102      6.144738
  H      -8.665498     -4.369937      5.741540
  H      -8.284032     -5.871105      4.874436
  H      -6.681514     -3.244329      4.787607
  H      -7.288602     -3.187299      2.386892
  H      -8.407339     -4.548635      2.618489
  H     -10.626985     -4.176652      3.532184
  H     -12.357114     -2.605039      4.348173
  H     -11.634300      1.037411      5.097972
  H     -12.879313      0.141403      4.224194
  H     -14.735640     -0.271129      5.564032
  H     -15.766454     -0.921443      7.728561
  H     -14.320850     -1.421718      9.698898
  H     -11.840764     -1.304248      9.465338
  H     -10.817335     -0.640443      7.303336
  H      -9.432308      0.545581      4.486246
  H      -7.698980     -1.029882      3.675965
  H      -4.304639     -5.953856      7.187720
  H      -2.697937     -6.663416      7.490077
  H      -3.292471     -5.363747      8.535447
  H      -3.326405     -3.774380      6.648092
  H      -1.036908     -3.267544      6.434428
  H      -1.391018     -3.833987      8.077810
  H      -0.676378     -6.314230      8.658393
  H       1.149756     -7.955667      8.379574
  H       3.196005     -8.269922      5.391058
  H       2.827596     -8.948121      6.976209
  H       5.476717     -9.220022      6.014350
  H       7.737078     -8.530880      6.766584
  H       8.024871     -6.459697      8.128546
  H       6.022414     -5.108322      8.747678
  H       3.763350     -5.812786      8.004534
  H       2.597232     -5.775110      4.962566
  H       0.745784     -4.161097      5.216019
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.000837812888
  N      -3.297951     -3.443888      2.127741
  C      -2.934847     -4.388137      1.067053
  C      -2.669614     -5.753976      1.686065
  N      -3.647855     -6.037272      2.776258
  C      -4.975446     -6.487190      2.240911
  C      -6.076830     -6.190250      3.250218
  N      -5.856694     -4.847831      3.806621
  Mo     -3.982773     -4.225229      3.821456
  N      -2.743427     -5.036106      5.152229
  C      -2.132642     -6.294713      4.717428
  C      -3.095638     -7.007280      3.768997
  H      -1.913885     -6.977165      5.555857
  H      -1.162718     -6.117435      4.216692
  H      -3.946374     -7.391403      4.348346
  H      -2.616879     -7.851913      3.240358
  H      -7.047116     -6.281701      2.726552
  H      -6.090126     -6.967043      4.042548
  H      -5.153635     -5.901255      1.327551
  H      -4.937329     -7.555250      1.960167
  H      -2.015885     -4.085856      0.534776
  H      -3.733216     -4.464916      0.299395
  H      -1.677328     -5.743953      2.154061
  H      -2.693003     -6.558040      0.927615
  C      -3.373726     -1.648753      0.357738
  C      -3.144739     -2.018601      1.827345
  C      -1.780422     -1.462931      2.357430
  C      -0.573863     -2.263834      1.950958
  C      -0.225990     -3.413745      2.679698
  C       0.867761     -4.194451      2.314817
  C       1.665375     -3.850363      1.214135
  C       2.869630     -4.691037      0.847797
  C       3.779616     -4.996213      2.019414
  C       4.239290     -3.966035      2.854067
  C       5.091165     -4.238853      3.924623
  C       5.489473     -5.552024      4.192630
  C       5.028850     -6.586087      3.376730
  C       4.187120     -6.307148      2.295561
  C       1.328081     -2.699472      0.492340
  C       0.222674     -1.921054      0.850243
  C      -7.842460     -4.967426      5.324102
  C      -7.052844     -4.159045      4.289411
  C      -7.953790     -3.677046      3.116397
  C      -9.031642     -2.723073      3.548351
  C     -10.357903     -3.140300      3.741568
  C     -11.333943     -2.255490      4.196298
  C     -11.021340     -0.916825      4.473758
  C     -12.084385      0.034809      4.975857
  C     -12.712570     -0.393257      6.286722
  C     -14.102810     -0.490845      6.421555
  C     -14.682201     -0.860179      7.638881
  C     -13.874081     -1.142163      8.741210
  C     -12.483667     -1.067794      8.612351
  C     -11.910115     -0.698037      7.396342
  C      -9.700364     -0.496405      4.279407
  C      -8.723189     -1.383509      3.824085
  C      -3.273825     -5.724491      7.498791
  C      -2.676919     -4.664759      6.562162
  C      -1.278299     -4.157026      7.032353
  C      -0.135377     -5.131954      6.928544
  C       0.006893     -6.211114      7.813777
  C       1.043898     -7.133989      7.661665
  C       1.980429     -7.009750      6.627651
  C       3.093150     -8.011674      6.458376
  C       4.459595     -7.564104      6.950301
  C       5.590016     -8.325296      6.615916
  C       6.864054     -7.942251      7.033438
  C       7.032767     -6.778901      7.791288
  C       5.914465     -6.018811      8.136856
  C       4.638064     -6.411506      7.723109
  C       1.859139     -5.915932      5.758907
  C       0.818508     -5.001027      5.907542
  H      -4.346601     -2.022985      0.007050
  H      -2.591542     -2.056599     -0.298180
  H      -3.374219     -0.555091      0.243319
  H      -3.917114     -1.491683      2.418810
  H      -1.667724     -0.416282      2.030618
  H      -1.848417     -1.472044      3.456845
  H      -0.835512     -3.695202      3.541611
  H       1.130457     -5.069742      2.914059
  H       3.441744     -4.165006      0.065522
  H       2.539802     -5.643408      0.400732
  H       3.910137     -2.941068      2.667683
  H       5.443161     -3.423121      4.559099
  H       6.135742     -5.770732      5.043738
  H       5.325471     -7.615709      3.585361
  H       3.825080     -7.122900      1.664449
  H       1.945159     -2.402741     -0.359838
  H      -0.007284     -1.016972      0.280571
  H      -7.181064     -5.278375      6.146100
  H      -8.665364     -4.370704      5.742504
  H      -8.282242     -5.871493      4.875294
  H      -6.681594     -3.243701      4.787942
  H      -7.288566     -3.187989      2.386920
  H      -8.406508     -4.549874      2.619191
  H     -10.626016     -4.178968      3.531856
  H     -12.357608     -2.607631      4.346757
  H     -11.637103      1.035299      5.095083
  H     -12.881551      0.138338      4.221215
  H     -14.737793     -0.275351      5.560261
  H     -15.768839     -0.924275      7.725399
  H     -14.323648     -1.422452      9.696384
  H     -11.843584     -1.301532      9.464457
  H     -10.820070     -0.640267      7.301563
  H      -9.434456      0.544576      4.483973
  H      -7.700113     -1.030389      3.675016
  H      -4.304527     -5.951067      7.190149
  H      -2.697827     -6.660259      7.493033
  H      -3.293092     -5.359920      8.537603
  H      -3.327031     -3.771695      6.650074
  H      -1.037903     -3.263659      6.436239
  H      -1.391132     -3.829125      8.080094
  H      -0.676397     -6.309729      8.661530
  H       1.147483     -7.952911      8.380617
  H       3.189054     -8.270494      5.390160
  H       2.821831     -8.947012      6.976147
  H       5.465850     -9.229377      6.013732
  H       7.730588     -8.546988      6.758908
  H       8.029321     -6.471848      8.112969
  H       6.032707     -5.112505      8.734283
  H       3.769473     -5.811597      7.999944
  H       2.594758     -5.773293      4.962951
  H       0.744290     -4.158620      5.217358
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.000852242297
  N      -3.296686     -3.442556      2.131486
  C      -2.931100     -4.387630      1.071593
  C      -2.666096     -5.752959      1.691488
  N      -3.645310     -6.036041      2.780741
  C      -4.972363     -6.486540      2.244973
  C      -6.074114     -6.188973      3.253409
  N      -5.855645     -4.846810      3.808938
  Mo     -3.982293     -4.223204      3.824568
  N      -2.742788     -5.032339      5.155905
  C      -2.130339     -6.290476      4.723263
  C      -3.092716     -7.004480      3.775261
  H      -1.911714     -6.971809      5.562594
  H      -1.160045     -6.113543      4.223078
  H      -3.943820     -7.387560      4.354779
  H      -2.613893     -7.849981      3.248091
  H      -7.044089     -6.281740      2.729340
  H      -6.087130     -6.965487      4.046096
  H      -5.153436     -5.899878      1.332593
  H      -4.932576     -7.554132      1.962641
  H      -2.012067     -4.084385      0.540220
  H      -3.728638     -4.464339      0.303154
  H      -1.674368     -5.741280      2.160890
  H      -2.687359     -6.558260      0.934343
  C      -3.370370     -1.649891      0.358938
  C      -3.143418     -2.018073      1.829231
  C      -1.779888     -1.462033      2.359258
  C      -0.573845     -2.263159      1.953487
  C      -0.226906     -3.413338      2.682211
  C       0.866877     -4.193820      2.317507
  C       1.665265     -3.849323      1.217662
  C       2.869553     -4.689854      0.850924
  C       3.779803     -4.995248      2.022323
  C       4.239611     -3.966060      2.858081
  C       5.091759     -4.240220      3.928110
  C       5.491687     -5.553456      4.193410
  C       5.031581     -6.586473      3.375936
  C       4.188931     -6.306316      2.295889
  C       1.329183     -2.698516      0.494900
  C       0.223080     -1.921165      0.853154
  C      -7.842137     -4.967292      5.325179
  C      -7.052530     -4.158722      4.290500
  C      -7.953240     -3.677956      3.116717
  C      -9.032082     -2.724579      3.547423
  C     -10.358199     -3.142554      3.740200
  C     -11.335232     -2.258484      4.193801
  C     -11.023810     -0.919305      4.470648
  C     -12.087854      0.031867      4.971500
  C     -12.716461     -0.395848      6.282277
  C     -14.106722     -0.494214      6.416405
  C     -14.686461     -0.863754      7.633415
  C     -13.878591     -1.146259      8.735807
  C     -12.488240     -1.069132      8.608031
  C     -11.914546     -0.698662      7.392511
  C      -9.703070     -0.498068      4.276844
  C      -8.724836     -1.384601      3.822688
  C      -3.273770     -5.719600      7.502936
  C      -2.677296     -4.660220      6.565626
  C      -1.279289     -4.150605      7.036240
  C      -0.134922     -5.124079      6.933909
  C       0.008862     -6.201998      7.820376
  C       1.043573     -7.126961      7.665438
  C       1.978311     -7.004544      6.629572
  C       3.087097     -8.010143      6.456085
  C       4.456453     -7.567060      6.943558
  C       5.581802     -8.335572      6.608412
  C       6.859650     -7.957991      7.019029
  C       7.037278     -6.793016      7.772422
  C       5.924318     -6.025738      8.119178
  C       4.644248     -6.412518      7.711058
  C       1.855866     -5.911795      5.759432
  C       0.818162     -4.994328      5.912100
  H      -4.343192     -2.023537      0.007420
  H      -2.587699     -2.058909     -0.295582
  H      -3.370917     -0.556346      0.243641
  H      -3.916167     -1.490918      2.419899
  H      -1.665717     -0.415941      2.031240
  H      -1.847381     -1.471836      3.458697
  H      -0.836776     -3.694620      3.543885
  H       1.129541     -5.068631      2.917483
  H       3.440969     -4.163036      0.068633
  H       2.540615     -5.641919      0.402435
  H       3.910596     -2.940790      2.673160
  H       5.443202     -3.425356      4.564005
  H       6.139561     -5.772989      5.043051
  H       5.329594     -7.616142      3.582349
  H       3.826114     -7.120982      1.663808
  H       1.946305     -2.403189     -0.357577
  H      -0.006583     -1.016660      0.283916
  H      -7.181254     -5.277525      6.147876
  H      -8.666152     -4.372348      5.743916
  H      -8.280155     -5.871789      4.875505
  H      -6.682152     -3.242818      4.788663
  H      -7.288353     -3.188733      2.387117
  H      -8.405317     -4.551319      2.619839
  H     -10.626045     -4.181366      3.531104
  H     -12.358690     -2.611524      4.343767
  H     -11.641182      1.032543      5.090773
  H     -12.884790      0.134539      4.216485
  H     -14.741622     -0.280236      5.553872
  H     -15.772977     -0.929355      7.719207
  H     -14.328091     -1.427431      9.690265
  H     -11.848190     -1.297693      9.462011
  H     -10.826062     -0.640150      7.298388
  H      -9.438317      0.543295      4.481109
  H      -7.701360     -1.030724      3.673972
  H      -4.304263     -5.946878      7.193937
  H      -2.697760     -6.655352      7.497673
  H      -3.294030     -5.353945      8.541045
  H      -3.328276     -3.767676      6.653153
  H      -1.040099     -3.257624      6.439016
  H      -1.392278     -3.821803      8.083639
  H      -0.674029     -6.301148      8.667892
  H       1.145814     -7.947246      8.382412
  H       3.178634     -8.270405      5.387982
  H       2.814671     -8.944070      6.975744
  H       5.449839     -9.241768      6.011052
  H       7.721653     -8.568705      6.743594
  H       8.036731     -6.488988      8.087901
  H       6.049272     -5.117665      8.712470
  H       3.780237     -5.805498      7.986822
  H       2.589753     -5.770539      4.961559
  H       0.740129     -4.154922      5.218543
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.000861951481
  N      -3.295885     -3.441963      2.132974
  C      -2.929091     -4.387555      1.073744
  C      -2.663890     -5.752185      1.695042
  N      -3.643491     -6.034993      2.783931
  C      -4.970238     -6.486681      2.248100
  C      -6.072355     -6.189141      3.255975
  N      -5.854854     -4.846440      3.810640
  Mo     -3.981740     -4.221832      3.826332
  N      -2.741805     -5.029216      5.158256
  C      -2.128324     -6.287413      4.726681
  C      -3.090383     -7.002173      3.779357
  H      -1.909315     -6.967210      5.566994
  H      -1.158117     -6.110179      4.226435
  H      -3.941272     -7.384871      4.359490
  H      -2.611926     -7.848057      3.252410
  H      -7.042253     -6.283135      2.731951
  H      -6.084972     -6.964945      4.049309
  H      -5.151779     -5.900378      1.335654
  H      -4.930263     -7.554587      1.966947
  H      -2.010181     -4.084125      0.542324
  H      -3.726214     -4.464949      0.305032
  H      -1.672478     -5.739390      2.165091
  H      -2.684105     -6.558363      0.938796
  C      -3.369747     -1.650834      0.359174
  C      -3.143040     -2.017933      1.829828
  C      -1.780242     -1.461435      2.359573
  C      -0.574136     -2.262380      1.954863
  C      -0.227374     -3.412520      2.684052
  C       0.866763     -4.192663      2.319361
  C       1.665366     -3.848246      1.219821
  C       2.869899     -4.688649      0.853436
  C       3.780118     -4.993262      2.025026
  C       4.239688     -3.964260      2.861064
  C       5.091670     -4.238701      3.931161
  C       5.492598     -5.551787      4.195607
  C       5.033117     -6.584633      3.377564
  C       4.190409     -6.304234      2.297685
  C       1.329577     -2.698080      0.495913
  C       0.222925     -1.921692      0.854299
  C      -7.841681     -4.967013      5.326343
  C      -7.052208     -4.158718      4.291335
  C      -7.952916     -3.679237      3.116994
  C      -9.032435     -2.726146      3.546758
  C     -10.358290     -3.144990      3.739435
  C     -11.335814     -2.260874      4.192238
  C     -11.025304     -0.921410      4.468211
  C     -12.090100      0.029423      4.968116
  C     -12.718769     -0.397797      6.279025
  C     -14.109011     -0.496895      6.412882
  C     -14.688813     -0.866406      7.630007
  C     -13.881240     -1.148476      8.732765
  C     -12.490866     -1.069702      8.605874
  C     -11.916651     -0.699211      7.390128
  C      -9.704648     -0.499368      4.274469
  C      -8.725977     -1.385879      3.821179
  C      -3.272519     -5.715497      7.505361
  C      -2.676522     -4.655803      6.567872
  C      -1.279001     -4.144596      7.038330
  C      -0.133933     -5.117170      6.937166
  C       0.010728     -6.194082      7.824782
  C       1.043124     -7.121234      7.667765
  C       1.976745     -7.000147      6.630783
  C       3.082025     -8.009025      6.454062
  C       4.454052     -7.570890      6.938419
  C       5.575541     -8.344417      6.601636
  C       6.855997     -7.971374      7.008084
  C       7.039899     -6.807592      7.761892
  C       5.931001     -6.035076      8.109924
  C       4.648601     -6.415780      7.703341
  C       1.854478     -5.907596      5.760297
  C       0.818818     -4.988150      5.915086
  H      -4.342755     -2.024578      0.008140
  H      -2.587145     -2.060266     -0.295099
  H      -3.370634     -0.557325      0.243382
  H      -3.915953     -1.490196      2.419770
  H      -1.667326     -0.415337      2.031284
  H      -1.848001     -1.470115      3.458993
  H      -0.837763     -3.693730      3.545393
  H       1.130266     -5.066901      2.919778
  H       3.440472     -4.161149      0.070960
  H       2.541755     -5.640862      0.404768
  H       3.911018     -2.938847      2.676338
  H       5.442266     -3.424165      4.567943
  H       6.141071     -5.771387      5.044754
  H       5.332075     -7.614201      3.583126
  H       3.826977     -7.118605      1.665564
  H       1.946828     -2.403704     -0.356683
  H      -0.007506     -1.017763      0.284336
  H      -7.180946     -5.276535      6.149435
  H      -8.666516     -4.373292      5.745167
  H      -8.278655     -5.871854      4.876285
  H      -6.682525     -3.242177      4.788874
  H      -7.288215     -3.190129      2.387143
  H      -8.404468     -4.553186      2.620621
  H     -10.624657     -4.184283      3.530743
  H     -12.359186     -2.614067      4.342290
  H     -11.644029      1.030405      5.086957
  H     -12.886948      0.131110      4.212870
  H     -14.743956     -0.283901      5.549913
  H     -15.775280     -0.932837      7.715449
  H     -14.331123     -1.430158      9.686777
  H     -11.851196     -1.295311      9.461028
  H     -10.828460     -0.640192      7.296376
  H      -9.440074      0.541879      4.477888
  H      -7.702649     -1.031599      3.672464
  H      -4.302642     -5.943818      7.195893
  H      -2.695772     -6.650828      7.500317
  H      -3.293244     -5.349561      8.543229
  H      -3.328218     -3.763600      6.654555
  H      -1.040592     -3.251913      6.440371
  H      -1.392309     -3.815375      8.085543
  H      -0.671822     -6.293043      8.671972
  H       1.143801     -7.942594      8.383051
  H       3.170149     -8.269481      5.385980
  H       2.807968     -8.942129      6.974390
  H       5.438116     -9.250834      6.005808
  H       7.714750     -8.586125      6.731448
  H       8.041297     -6.507365      8.074959
  H       6.061004     -5.127099      8.702195
  H       3.788291     -5.802508      7.976719
  H       2.586213     -5.768628      4.960026
  H       0.737283     -4.151364      5.218610
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.000865865009
  N      -3.295831     -3.441806      2.133241
  C      -2.929204     -4.387088      1.073798
  C      -2.664290     -5.751787      1.695163
  N      -3.643824     -6.034802      2.784041
  C      -4.970524     -6.486474      2.248089
  C      -6.072794     -6.189301      3.255855
  N      -5.855290     -4.846432      3.810708
  Mo     -3.982085     -4.221874      3.826615
  N      -2.742045     -5.029218      5.158353
  C      -2.128675     -6.287788      4.726422
  C      -3.090838     -7.002420      3.779175
  H      -1.909620     -6.967563      5.566630
  H      -1.158626     -6.110343      4.225950
  H      -3.941786     -7.384997      4.359316
  H      -2.612857     -7.848328      3.251826
  H      -7.042610     -6.283313      2.731715
  H      -6.085420     -6.964990      4.049221
  H      -5.151186     -5.899821      1.335761
  H      -4.931083     -7.554521      1.967331
  H      -2.010084     -4.084060      0.542535
  H      -3.726245     -4.464334      0.305005
  H      -1.672868     -5.739372      2.165323
  H      -2.684625     -6.557824      0.938744
  C      -3.369516     -1.650167      0.359956
  C      -3.142917     -2.017754      1.830585
  C      -1.780195     -1.461621      2.360634
  C      -0.574208     -2.262586      1.956030
  C      -0.227780     -3.412971      2.684979
  C       0.866092     -4.193321      2.320231
  C       1.664829     -3.848777      1.220845
  C       2.869276     -4.689232      0.854157
  C       3.779910     -4.994367      2.025196
  C       4.239889     -3.966162      2.861920
  C       5.092245     -4.241751      3.931439
  C       5.493439     -5.555079      4.194278
  C       5.033822     -6.587126      3.375292
  C       4.190658     -6.305581      2.296137
  C       1.329522     -2.698363      0.496918
  C       0.222951     -1.922016      0.855555
  C      -7.842371     -4.966932      5.326121
  C      -7.052643     -4.158697      4.291309
  C      -7.953169     -3.679112      3.116868
  C      -9.032660     -2.726023      3.546589
  C     -10.358621     -3.144590      3.739125
  C     -11.336272     -2.260712      4.191851
  C     -11.025653     -0.921206      4.467993
  C     -12.090407      0.029686      4.967867
  C     -12.719248     -0.397575      6.278679
  C     -14.109512     -0.496532      6.412424
  C     -14.689449     -0.866493      7.629257
  C     -13.881868     -1.149142      8.731850
  C     -12.491517     -1.070025      8.605049
  C     -11.917427     -0.699121      7.389586
  C      -9.704987     -0.499339      4.274422
  C      -8.726193     -1.385722      3.821168
  C      -3.272577     -5.715505      7.505330
  C      -2.676569     -4.655689      6.568053
  C      -1.279115     -4.144571      7.038497
  C      -0.133177     -5.116156      6.937921
  C       0.012089     -6.192830      7.825810
  C       1.044402     -7.120051      7.668524
  C       1.977991     -6.998574      6.631596
  C       3.082829     -8.007729      6.454074
  C       4.455175     -7.570131      6.938074
  C       5.576585     -8.343949      6.601660
  C       6.857130     -7.970592      7.007403
  C       7.041079     -6.807231      7.761902
  C       5.932335     -6.034351      8.109552
  C       4.650027     -6.414473      7.702095
  C       1.855586     -5.905985      5.761221
  C       0.819864     -4.986576      5.916088
  H      -4.342754     -2.023314      0.008920
  H      -2.587089     -2.059483     -0.294578
  H      -3.370196     -0.556621      0.244504
  H      -3.915887     -1.489864      2.420490
  H      -1.667876     -0.415371      2.032547
  H      -1.848292     -1.470161      3.460091
  H      -0.838525     -3.694303      3.546021
  H       1.129540     -5.067596      2.920667
  H       3.439226     -4.160654      0.071951
  H       2.541291     -5.641214      0.404840
  H       3.911506     -2.940479      2.678204
  H       5.443088     -3.427925      4.569001
  H       6.142125     -5.775518      5.043021
  H       5.333073     -7.616866      3.579527
  H       3.826743     -7.119181      1.663296
  H       1.947191     -2.404024     -0.355388
  H      -0.007771     -1.018150      0.285537
  H      -7.181755     -5.276601      6.149251
  H      -8.667390     -4.373589      5.745106
  H      -8.279235     -5.871609      4.875588
  H      -6.683064     -3.242166      4.788967
  H      -7.288236     -3.190016      2.387209
  H      -8.404617     -4.553006      2.620309
  H     -10.625754     -4.183696      3.530514
  H     -12.359605     -2.614147      4.341658
  H     -11.644227      1.030627      5.086769
  H     -12.887145      0.131501      4.212522
  H     -14.744433     -0.283161      5.549525
  H     -15.775921     -0.933000      7.714603
  H     -14.331677     -1.431511      9.685694
  H     -11.851747     -1.295888      9.460059
  H     -10.829209     -0.640362      7.295918
  H      -9.440688      0.541956      4.478047
  H      -7.702906     -1.031438      3.672610
  H      -4.302544     -5.943959      7.195537
  H      -2.695699     -6.650750      7.500079
  H      -3.293302     -5.349832      8.543349
  H      -3.328351     -3.763589      6.654650
  H      -1.041247     -3.251812      6.440452
  H      -1.393085     -3.815584      8.085727
  H      -0.670776     -6.292038      8.672915
  H       1.144797     -7.941966      8.383446
  H       3.170633     -8.267763      5.385874
  H       2.809023     -8.941050      6.974288
  H       5.438891     -9.250564      6.006158
  H       7.715837     -8.585488      6.730857
  H       8.042525     -6.507115      8.075010
  H       6.062616     -5.126280      8.701657
  H       3.790051     -5.799874      7.973524
  H       2.586608     -5.767500      4.960260
  H       0.736979     -4.150491      5.218831
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.000868767476
  N      -3.296191     -3.441917      2.132928
  C      -2.929637     -4.386879      1.073172
  C      -2.665173     -5.751748      1.694382
  N      -3.644903     -6.034955      2.783086
  C      -4.971465     -6.486282      2.247034
  C      -6.073815     -6.189369      3.254896
  N      -5.856091     -4.846643      3.810074
  Mo     -3.982668     -4.222381      3.826069
  N      -2.742686     -5.030264      5.157516
  C      -2.129422     -6.288821      4.725151
  C      -3.091840     -7.002911      3.777921
  H      -1.910191     -6.968790      5.565133
  H      -1.159471     -6.111355      4.224491
  H      -3.942680     -7.385649      4.358106
  H      -2.614041     -7.848444      3.249836
  H      -7.043619     -6.283219      2.730761
  H      -6.086460     -6.965153      4.048101
  H      -5.152294     -5.899468      1.334869
  H      -4.932354     -7.554519      1.966932
  H      -2.010370     -4.084090      0.542027
  H      -3.726602     -4.463961      0.304267
  H      -1.673739     -5.739578      2.164774
  H      -2.685702     -6.557695      0.937844
  C      -3.369720     -1.649420      0.360337
  C      -3.143028     -2.017554      1.830873
  C      -1.780222     -1.461655      2.361592
  C      -0.574093     -2.262667      1.956963
  C      -0.228025     -3.413404      2.685555
  C       0.865720     -4.194038      2.320910
  C       1.664888     -3.849308      1.221885
  C       2.869151     -4.690097      0.855375
  C       3.779864     -4.996288      2.025973
  C       4.240070     -3.968528      2.863053
  C       5.092667     -4.244738      3.932236
  C       5.493740     -5.558261      4.194235
  C       5.033962     -6.589884      3.374772
  C       4.190584     -6.307723      2.295984
  C       1.329736     -2.698458      0.498532
  C       0.223311     -1.921786      0.856692
  C      -7.843243     -4.967023      5.325472
  C      -7.053316     -4.158795      4.290884
  C      -7.953693     -3.678823      3.116503
  C      -9.033015     -2.725617      3.546452
  C     -10.359030     -3.144068      3.738815
  C     -11.336487     -2.259993      4.191768
  C     -11.025636     -0.920652      4.468243
  C     -12.090257      0.030260      4.968362
  C     -12.719180     -0.397249      6.279054
  C     -14.109459     -0.496068      6.412778
  C     -14.689497     -0.865720      7.629745
  C     -13.882111     -1.147663      8.732669
  C     -12.491686     -1.069565      8.605832
  C     -11.917266     -0.699403      7.390050
  C      -9.704830     -0.498899      4.274797
  C      -8.726285     -1.385450      3.821322
  C      -3.272974     -5.717363      7.504102
  C      -2.676991     -4.656993      6.567380
  C      -1.279650     -4.146045      7.037854
  C      -0.133098     -5.116907      6.937458
  C       0.012628     -6.193584      7.825307
  C       1.045586     -7.120152      7.668349
  C       1.979481     -6.997837      6.631828
  C       3.084795     -8.006413      6.454260
  C       4.456836     -7.568131      6.938643
  C       5.578592     -8.341962      6.603342
  C       6.858906     -7.967632      7.008902
  C       7.042344     -6.803238      7.761963
  C       5.933244     -6.030513      8.108742
  C       4.651138     -6.411716      7.701673
  C       1.856694     -5.905312      5.761489
  C       0.820067     -4.986781      5.915737
  H      -4.343064     -2.022240      0.009252
  H      -2.587345     -2.058574     -0.294356
  H      -3.369888     -0.555821      0.245169
  H      -3.915879     -1.489546      2.420970
  H      -1.668417     -0.415189      2.033996
  H      -1.848777     -1.470459      3.461048
  H      -0.839142     -3.695083      3.546236
  H       1.128837     -5.068530      2.921187
  H       3.439468     -4.161247      0.073594
  H       2.540907     -5.641738      0.405489
  H       3.911584     -2.942773      2.679969
  H       5.443888     -3.431219      4.569980
  H       6.142272     -5.779210      5.042945
  H       5.333234     -7.619740      3.578422
  H       3.826614     -7.120888      1.662609
  H       1.947625     -2.403621     -0.353451
  H      -0.007298     -1.017864      0.286694
  H      -7.182547     -5.276850      6.148471
  H      -8.668071     -4.373367      5.744384
  H      -8.280405     -5.871593      4.874984
  H      -6.683599     -3.242472      4.788848
  H      -7.288486     -3.189736      2.387078
  H      -8.405170     -4.552541      2.619655
  H     -10.626019     -4.183150      3.529839
  H     -12.359912     -2.613164      4.341524
  H     -11.643948      1.031148      5.087371
  H     -12.886923      0.132325      4.212961
  H     -14.744383     -0.282161      5.550087
  H     -15.776006     -0.931655      7.715157
  H     -14.332239     -1.429104      9.686691
  H     -11.852091     -1.297006      9.460511
  H     -10.828831     -0.640985      7.296426
  H      -9.440103      0.542220      4.478561
  H      -7.703036     -1.031338      3.672798
  H      -4.302808     -5.945837      7.194018
  H      -2.695830     -6.652438      7.498438
  H      -3.293730     -5.352337      8.542417
  H      -3.328778     -3.764928      6.654075
  H      -1.042274     -3.253131      6.439857
  H      -1.393938     -3.817313      8.085141
  H      -0.670708     -6.293366      8.672052
  H       1.146183     -7.942162      8.383223
  H       3.173126     -8.266374      5.386074
  H       2.811601     -8.939947      6.974449
  H       5.441359     -9.249183      6.008640
  H       7.717906     -8.582477      6.733141
  H       8.043639     -6.502346      8.074817
  H       6.063052     -5.121732      8.699875
  H       3.790806     -5.797534      7.972931
  H       2.588159     -5.766124      4.961073
  H       0.737588     -4.150133      5.219111
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.000872336591
  N      -3.296180     -3.441781      2.133215
  C      -2.929506     -4.386603      1.073266
  C      -2.665513     -5.751491      1.694649
  N      -3.645569     -6.034961      2.783109
  C      -4.971518     -6.486088      2.246834
  C      -6.074281     -6.189453      3.254533
  N      -5.856626     -4.846708      3.809954
  Mo     -3.982997     -4.222572      3.826048
  N      -2.743052     -5.030834      5.157305
  C      -2.129620     -6.289370      4.724865
  C      -3.092395     -7.002994      3.777813
  H      -1.910159     -6.969435      5.564743
  H      -1.159711     -6.112276      4.224012
  H      -3.943100     -7.385701      4.358200
  H      -2.614834     -7.848279      3.249113
  H      -7.043740     -6.283286      2.729807
  H      -6.086825     -6.965183      4.047762
  H      -5.152825     -5.899153      1.334862
  H      -4.932261     -7.554696      1.968191
  H      -2.010020     -4.084185      0.542258
  H      -3.726222     -4.463763      0.304069
  H      -1.674296     -5.739495      2.165494
  H      -2.686020     -6.557583      0.938237
  C      -3.369219     -1.648759      0.361069
  C      -3.142856     -2.017229      1.831559
  C      -1.780110     -1.461466      2.363087
  C      -0.574036     -2.262475      1.958410
  C      -0.228358     -3.413590      2.686610
  C       0.865175     -4.194582      2.322108
  C       1.664820     -3.849572      1.223464
  C       2.868901     -4.690640      0.857009
  C       3.779802     -4.997956      2.027087
  C       4.240211     -3.970596      2.864509
  C       5.093259     -4.247320      3.933239
  C       5.494428     -5.560967      4.194295
  C       5.034470     -6.592237      3.374436
  C       4.190614     -6.309592      2.296150
  C       1.329952     -2.698240      0.500949
  C       0.223754     -1.921096      0.858486
  C      -7.844016     -4.966988      5.325209
  C      -7.053846     -4.158832      4.290799
  C      -7.954005     -3.678757      3.116301
  C      -9.033292     -2.725522      3.546255
  C     -10.359373     -3.143830      3.738402
  C     -11.336867     -2.259790      4.191348
  C     -11.025905     -0.920478      4.468008
  C     -12.090509      0.030437      4.968150
  C     -12.719576     -0.397179      6.278738
  C     -14.109871     -0.495920      6.412386
  C     -14.690066     -0.865322      7.629336
  C     -13.882746     -1.146588      8.732460
  C     -12.492300     -1.069106      8.605515
  C     -11.917813     -0.699586      7.389656
  C      -9.705061     -0.498824      4.274743
  C      -8.726511     -1.385366      3.821267
  C      -3.273104     -5.718823      7.503237
  C      -2.677215     -4.657688      6.567308
  C      -1.280231     -4.146615      7.037886
  C      -0.133086     -5.116787      6.937712
  C       0.013073     -6.193463      7.825492
  C       1.046340     -7.119723      7.668592
  C       1.980200     -6.996944      6.632143
  C       3.085406     -8.005455      6.453906
  C       4.457488     -7.566831      6.938072
  C       5.578847     -8.342172      6.604785
  C       6.859499     -7.967065      7.008553
  C       7.043654     -6.800954      7.758785
  C       5.934955     -6.027035      8.104110
  C       4.652624     -6.408518      7.698015
  C       1.857020     -5.904552      5.761754
  C       0.819946     -4.986477      5.915834
  H      -4.342706     -2.020963      0.009729
  H      -2.586800     -2.057922     -0.293568
  H      -3.368787     -0.555100      0.246025
  H      -3.915670     -1.489218      2.421795
  H      -1.668710     -0.414972      2.035518
  H      -1.849090     -1.470877      3.462504
  H      -0.839803     -3.695569      3.546992
  H       1.127861     -5.069181      2.922417
  H       3.439848     -4.161590      0.075778
  H       2.540432     -5.641901      0.406457
  H       3.911290     -2.944847      2.682210
  H       5.444968     -3.434049      4.571018
  H       6.142721     -5.782390      5.043060
  H       5.333968     -7.622154      3.577502
  H       3.826790     -7.122340      1.662152
  H       1.948174     -2.402654     -0.350524
  H      -0.006592     -1.017083      0.288587
  H      -7.183275     -5.276772      6.148187
  H      -8.668731     -4.372950      5.743804
  H      -8.281331     -5.871620      4.874987
  H      -6.684164     -3.242657      4.789058
  H      -7.288456     -3.189743      2.387184
  H      -8.405284     -4.552432      2.619219
  H     -10.626565     -4.182814      3.529311
  H     -12.360317     -2.613006      4.340935
  H     -11.644127      1.031286      5.087135
  H     -12.887042      0.132584      4.212614
  H     -14.744845     -0.281480      5.549807
  H     -15.776581     -0.931032      7.714718
  H     -14.332952     -1.427157      9.686669
  H     -11.852653     -1.298576      9.459644
  H     -10.829464     -0.641576      7.296038
  H      -9.440314      0.542327      4.478621
  H      -7.703187     -1.031247      3.672784
  H      -4.302706     -5.947416      7.192586
  H      -2.695609     -6.653676      7.497088
  H      -3.294260     -5.354751      8.541908
  H      -3.329090     -3.765749      6.654149
  H      -1.043481     -3.253516      6.439895
  H      -1.394752     -3.818084      8.085236
  H      -0.670626     -6.293702      8.672012
  H       1.147036     -7.941894      8.383334
  H       3.173884     -8.265939      5.385776
  H       2.813066     -8.938917      6.974604
  H       5.440997     -9.250783      6.012350
  H       7.718159     -8.582868      6.733944
  H       8.045174     -6.499495      8.070275
  H       6.065302     -5.116577      8.692540
  H       3.792668     -5.793145      7.967835
  H       2.588243     -5.765359      4.961114
  H       0.738200     -4.149240      5.219961
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6396.426522424913
  N      -3.295799     -3.441222      2.134176
  C      -2.929146     -4.386342      1.074046
  C      -2.665586     -5.750930      1.696101
  N      -3.646362     -6.034671      2.784234
  C      -4.970520     -6.485718      2.247371
  C      -6.074486     -6.189375      3.254501
  N      -5.857115     -4.846486      3.810243
  Mo     -3.983124     -4.222362      3.826506
  N      -2.743261     -5.031085      5.157620
  C      -2.129594     -6.289641      4.725319
  C      -3.093067     -7.002603      3.778892
  H      -1.909956     -6.969904      5.565003
  H      -1.159648     -6.113681      4.224166
  H      -3.943520     -7.385133      4.359748
  H      -2.616122     -7.847820      3.249463
  H      -7.042862     -6.283160      2.727834
  H      -6.086887     -6.964663      4.048075
  H      -5.152092     -5.899091      1.335344
  H      -4.930376     -7.555262      1.972458
  H      -2.009456     -4.084629      0.542916
  H      -3.725384     -4.463683      0.304350
  H      -1.674817     -5.739341      2.167772
  H      -2.686177     -6.557569      0.940234
  C      -3.367968     -1.647438      0.362554
  C      -3.142238     -2.016238      1.832917
  C      -1.779425     -1.460555      2.365745
  C      -0.573487     -2.261876      1.960995
  C      -0.228650     -3.413565      2.688609
  C       0.864308     -4.195293      2.324226
  C       1.664542     -3.849937      1.225975
  C       2.868201     -4.691495      0.859376
  C       3.779083     -5.000171      2.029041
  C       4.239776     -3.973729      2.867443
  C       5.093254     -4.251649      3.935547
  C       5.494614     -5.565519      4.194847
  C       5.034257     -6.595946      3.374124
  C       4.189757     -6.312155      2.296631
  C       1.330657     -2.697915      0.504355
  C       0.224960     -1.920018      0.861680
  C      -7.845139     -4.966523      5.325040
  C      -7.054421     -4.158603      4.290914
  C      -7.954157     -3.678595      3.116088
  C      -9.033498     -2.725344      3.545886
  C     -10.359649     -3.143562      3.737604
  C     -11.337299     -2.259527      4.190388
  C     -11.026306     -0.920249      4.467200
  C     -12.091038      0.030609      4.967177
  C     -12.720380     -0.397091      6.277605
  C     -14.110703     -0.495801      6.411042
  C     -14.691129     -0.865751      7.627794
  C     -13.884032     -1.147204      8.731019
  C     -12.493540     -1.069579      8.604449
  C     -11.918753     -0.699686      7.388738
  C      -9.705367     -0.498596      4.274257
  C      -8.726755     -1.385151      3.820941
  C      -3.272967     -5.719982      7.502842
  C      -2.677252     -4.657983      6.567765
  C      -1.280743     -4.146670      7.038582
  C      -0.132911     -5.116067      6.938631
  C       0.013886     -6.192629      7.826383
  C       1.047186     -7.118834      7.669240
  C       1.980664     -6.995814      6.632558
  C       3.085390     -8.004547      6.453003
  C       4.457705     -7.565329      6.936392
  C       5.578028     -8.343931      6.606977
  C       6.859623     -7.967463      7.006450
  C       7.045625     -6.798106      7.751147
  C       5.938012     -6.021374      8.093561
  C       4.655050     -6.402906      7.689455
  C       1.856900     -5.903672      5.762010
  C       0.819764     -4.985723      5.916395
  H      -4.341721     -2.018492      0.010773
  H      -2.585519     -2.056774     -0.291934
  H      -3.366463     -0.553757      0.247536
  H      -3.914993     -1.488176      2.423272
  H      -1.668598     -0.414119      2.037880
  H      -1.849107     -1.470988      3.465104
  H      -0.840514     -3.695730      3.548651
  H       1.126104     -5.070077      2.924647
  H       3.440010     -4.162152      0.078969
  H       2.539508     -5.642297      0.407859
  H       3.910455     -2.947855      2.686618
  H       5.445690     -3.439083      4.573807
  H       6.142362     -5.787983      5.043734
  H       5.333979     -7.626040      3.576022
  H       3.826466     -7.124060      1.661246
  H       1.949862     -2.401421     -0.346049
  H      -0.005284     -1.016142      0.291611
  H      -7.184679     -5.276374      6.148226
  H      -8.669931     -4.372278      5.743168
  H      -8.282410     -5.871203      4.874862
  H      -6.685010     -3.242573      4.789605
  H      -7.287921     -3.189765      2.387524
  H      -8.404889     -4.552364      2.618697
  H     -10.626862     -4.182492      3.528378
  H     -12.360776     -2.612800      4.339679
  H     -11.644645      1.031435      5.086062
  H     -12.887306      0.132704      4.211374
  H     -14.745710     -0.280404      5.548531
  H     -15.777617     -0.931913      7.712834
  H     -14.334504     -1.427779      9.684986
  H     -11.853976     -1.302479      9.457821
  H     -10.830746     -0.642327      7.295264
  H      -9.440588      0.542643      4.478191
  H      -7.703213     -1.030978      3.672549
  H      -4.302215     -5.948766      7.191139
  H      -2.695461     -6.654819      7.495752
  H      -3.295151     -5.357331      8.541920
  H      -3.329201     -3.766187      6.655105
  H      -1.044822     -3.253265      6.440670
  H      -1.395645     -3.818127      8.085904
  H      -0.670537     -6.293829      8.672172
  H       1.147607     -7.941497      8.383314
  H       3.173729     -8.267031      5.385293
  H       2.814702     -8.937425      6.975456
  H       5.438533     -9.255349      6.019254
  H       7.717361     -8.585449      6.733997
  H       8.047745     -6.495857      8.059803
  H       6.069856     -5.107561      8.676395
  H       3.796209     -5.784364      7.955595
  H       2.586834     -5.765423      4.960001
  H       0.738928     -4.147825      5.221307
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.999520154019
  N      -3.291302     -3.435112      2.145901
  C      -2.924840     -4.383943      1.083146
  C      -2.667548     -5.744787      1.713466
  N      -3.657875     -6.031895      2.797133
  C      -4.959220     -6.481552      2.252725
  C      -6.078748     -6.189072      3.252422
  N      -5.864285     -4.844359      3.812894
  Mo     -3.985275     -4.221069      3.831359
  N      -2.746501     -5.036733      5.160388
  C      -2.130169     -6.295801      4.729273
  C      -3.103480     -6.998809      3.790538
  H      -1.908305     -6.979021      5.566291
  H      -1.159748     -6.135435      4.224411
  H      -3.950400     -7.378966      4.377865
  H      -2.635075     -7.843140      3.251275
  H      -7.032306     -6.281144      2.699918
  H      -6.089802     -6.958979      4.050083
  H      -5.143361     -5.899519      1.339420
  H      -4.908458     -7.562361      2.028328
  H      -2.002646     -4.091585      0.550082
  H      -3.715458     -4.463399      0.307475
  H      -1.682618     -5.738531      2.195534
  H      -2.689977     -6.558377      0.964604
  C      -3.351573     -1.629435      0.381826
  C      -3.134090     -2.003151      1.850268
  C      -1.769470     -1.447979      2.401436
  C      -0.564381     -2.254247      1.994862
  C      -0.230902     -3.413180      2.714385
  C       0.853995     -4.204751      2.351937
  C       1.662587     -3.854567      1.259287
  C       2.859953     -4.703574      0.891073
  C       3.769028     -5.031655      2.055877
  C       4.233126     -4.018517      2.908579
  C       5.089118     -4.313949      3.970243
  C       5.492979     -5.630825      4.204704
  C       5.029040     -6.648704      3.370153
  C       4.175610     -6.348690      2.304019
  C       1.341987     -2.693108      0.549505
  C       0.243097     -1.904907      0.904427
  C      -7.860472     -4.960748      5.321946
  C      -7.062359     -4.155973      4.291773
  C      -7.956485     -3.675985      3.113015
  C      -9.035998     -2.722191      3.541347
  C     -10.363228     -3.138647      3.727483
  C     -11.342486     -2.254429      4.178653
  C     -11.030433     -0.915860      4.457994
  C     -12.096303      0.034530      4.956368
  C     -12.729263     -0.394534      6.264603
  C     -14.119953     -0.492343      6.395389
  C     -14.703337     -0.869498      7.609608
  C     -13.899215     -1.153939      8.714056
  C     -12.508025     -1.075561      8.592365
  C     -11.929307     -0.700654      7.378406
  C      -9.708029     -0.494753      4.269236
  C      -8.729077     -1.381705      3.817452
  C      -3.271298     -5.737535      7.496131
  C      -2.677904     -4.664639      6.572120
  C      -1.287266     -4.150879      7.045809
  C      -0.129777     -5.109515      6.949025
  C       0.026365     -6.183870      7.836745
  C       1.060363     -7.109048      7.675678
  C       1.987252     -6.983980      6.634386
  C       3.088142     -7.993096      6.439685
  C       4.460982     -7.539974      6.914019
  C       5.571288     -8.354090      6.637179
  C       6.863230     -7.957128      6.979120
  C       7.068197     -6.747629      7.651046
  C       5.971419     -5.940238      7.954269
  C       4.681967     -6.327817      7.576718
  C       1.855828     -5.894410      5.762665
  C       0.819084     -4.977433      5.923237
  H      -4.328042     -1.986170      0.023331
  H      -2.568248     -2.040725     -0.270452
  H      -3.335984     -0.535591      0.267015
  H      -3.906212     -1.475292      2.442721
  H      -1.664730     -0.402392      2.070092
  H      -1.848121     -1.474445      3.499809
  H      -0.848068     -3.697827      3.570040
  H       1.101884     -5.083336      2.952770
  H       3.444163     -4.171875      0.121468
  H       2.527412     -5.647747      0.426644
  H       3.901097     -2.990481      2.746508
  H       5.448599     -3.511990      4.617728
  H       6.133660     -5.868112      5.054601
  H       5.331703     -7.681252      3.555177
  H       3.820851     -7.148151      1.648293
  H       1.975041     -2.384450     -0.285914
  H       0.013494     -1.003358      0.331652
  H      -7.203778     -5.272241      6.147621
  H      -8.686008     -4.363704      5.734305
  H      -8.297735     -5.865517      4.871810
  H      -6.696148     -3.242141      4.796339
  H      -7.281034     -3.189593      2.391868
  H      -8.400414     -4.550593      2.611301
  H     -10.631393     -4.176674      3.516155
  H     -12.366406     -2.608084      4.324068
  H     -11.649345      1.034908      5.074217
  H     -12.889079      0.136570      4.197261
  H     -14.755534     -0.263889      5.533702
  H     -15.789415     -0.940915      7.690335
  H     -14.353225     -1.434560      9.664571
  H     -11.870031     -1.353570      9.435020
  H     -10.846725     -0.652138      7.286833
  H      -9.442257      0.547824      4.474362
  H      -7.702086     -1.027013      3.670218
  H      -4.296018     -5.968533      7.170997
  H      -2.693816     -6.672191      7.476574
  H      -3.306388     -5.393537      8.540149
  H      -3.330557     -3.774640      6.665917
  H      -1.062236     -3.253239      6.449307
  H      -1.408300     -3.822596      8.092757
  H      -0.666031     -6.297650      8.674206
  H       1.157897     -7.938129      8.380915
  H       3.177095     -8.283055      5.378128
  H       2.842596     -8.918040      6.985859
  H       5.414132     -9.301288      6.113992
  H       7.711157     -8.600565      6.738656
  H       8.076153     -6.434822      7.926475
  H       6.118212     -4.987536      8.466508
  H       3.834206     -5.677305      7.799222
  H       2.565250     -5.766248      4.944662
  H       0.750151     -4.131448      5.238112
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.999682725967
  N      -3.291958     -3.433481      2.146323
  C      -2.925700     -4.382815      1.084435
  C      -2.666437     -5.743042      1.715270
  N      -3.655554     -6.029618      2.799401
  C      -4.958626     -6.480871      2.253720
  C      -6.078409     -6.190114      3.252375
  N      -5.863550     -4.842482      3.814017
  Mo     -3.985158     -4.218898      3.832975
  N      -2.746589     -5.034231      5.163877
  C      -2.131058     -6.292010      4.732872
  C      -3.103178     -6.997066      3.791583
  H      -1.910078     -6.975579      5.570723
  H      -1.159631     -6.130236      4.230226
  H      -3.950918     -7.377353      4.377728
  H      -2.634223     -7.841961      3.253458
  H      -7.031979     -6.281511      2.699682
  H      -6.089779     -6.960415      4.049961
  H      -5.135222     -5.899069      1.338462
  H      -4.911546     -7.561385      2.027569
  H      -2.004235     -4.089796      0.550567
  H      -3.716885     -4.463107      0.309395
  H      -1.682200     -5.737490      2.195558
  H      -2.687712     -6.555818      0.965623
  C      -3.354312     -1.630975      0.380987
  C      -3.136187     -2.002915      1.849567
  C      -1.772368     -1.446710      2.398911
  C      -0.567726     -2.253282      1.994360
  C      -0.234514     -3.412491      2.715438
  C       0.851853     -4.204394      2.351437
  C       1.658392     -3.855424      1.257354
  C       2.856595     -4.702346      0.887303
  C       3.770407     -5.027493      2.049105
  C       4.234576     -4.014509      2.901674
  C       5.096367     -4.309315      3.958501
  C       5.507103     -5.625491      4.187889
  C       5.041170     -6.643204      3.354605
  C       4.181977     -6.343621      2.293427
  C       1.337337     -2.695765      0.544399
  C       0.238780     -1.908240      0.901974
  C      -7.859452     -4.959712      5.322559
  C      -7.061815     -4.154455      4.292399
  C      -7.956110     -3.674573      3.113736
  C      -9.035948     -2.721101      3.541805
  C     -10.363116     -3.137824      3.728015
  C     -11.342549     -2.254027      4.178888
  C     -11.030820     -0.915207      4.458023
  C     -12.096860      0.035198      4.956002
  C     -12.729890     -0.393647      6.264273
  C     -14.120575     -0.491353      6.394932
  C     -14.704070     -0.871529      7.607102
  C     -13.898837     -1.162595      8.708913
  C     -12.508132     -1.079322      8.587317
  C     -11.931174     -0.698219      7.376748
  C      -9.709133     -0.494170      4.269367
  C      -8.729518     -1.380511      3.817889
  C      -3.273601     -5.735003      7.497910
  C      -2.678838     -4.662146      6.574960
  C      -1.286663     -4.147858      7.050133
  C      -0.130531     -5.107882      6.953796
  C       0.024053     -6.182303      7.842034
  C       1.056992     -7.108432      7.680803
  C       1.985680     -6.983449      6.641004
  C       3.086287     -7.993140      6.448526
  C       4.462006     -7.546403      6.921596
  C       5.570095     -8.363248      6.644186
  C       6.863032     -7.968541      6.984338
  C       7.070348     -6.761266      7.660076
  C       5.975595     -5.950798      7.962614
  C       4.685864     -6.332756      7.580158
  C       1.855702     -5.893425      5.769551
  C       0.819580     -4.975721      5.929608
  H      -4.331083     -1.988070      0.023672
  H      -2.570806     -2.042289     -0.271195
  H      -3.338387     -0.537033      0.265866
  H      -3.908070     -1.473464      2.440493
  H      -1.666147     -0.401937      2.066605
  H      -1.851850     -1.468213      3.496936
  H      -0.851867     -3.696228      3.571229
  H       1.103038     -5.080555      2.954303
  H       3.435435     -4.167347      0.115801
  H       2.526493     -5.646586      0.423116
  H       3.898451     -2.987118      2.743234
  H       5.456992     -3.507314      4.605445
  H       6.150531     -5.862805      5.035643
  H       5.347738     -7.675184      3.535644
  H       3.830339     -7.142715      1.635584
  H       1.971248     -2.388153     -0.290491
  H       0.005854     -1.010084      0.324381
  H      -7.203638     -5.272241      6.148565
  H      -8.685700     -4.363821      5.735113
  H      -8.296250     -5.864126      4.870964
  H      -6.695998     -3.240091      4.796390
  H      -7.281371     -3.187732      2.391997
  H      -8.400247     -4.549317      2.612463
  H     -10.631231     -4.175951      3.516932
  H     -12.366362     -2.608041      4.324142
  H     -11.649915      1.035501      5.074508
  H     -12.890056      0.137310      4.196929
  H     -14.755093     -0.263941      5.534510
  H     -15.790217     -0.948112      7.686175
  H     -14.351685     -1.446336      9.660500
  H     -11.869468     -1.362781      9.426291
  H     -10.843909     -0.648454      7.283930
  H      -9.445024      0.546862      4.474467
  H      -7.704915     -1.026274      3.671496
  H      -4.298332     -5.966680      7.172599
  H      -2.695388     -6.669314      7.478575
  H      -3.307771     -5.389257      8.541682
  H      -3.331918     -3.771814      6.667180
  H      -1.059541     -3.250027      6.455000
  H      -1.407538     -3.819955      8.097047
  H      -0.668332     -6.296199      8.678349
  H       1.153184     -7.937741      8.385700
  H       3.171265     -8.282169      5.388051
  H       2.836620     -8.917374      6.995991
  H       5.410979     -9.309200      6.119173
  H       7.709778     -8.613993      6.743425
  H       8.079054     -6.452871      7.939516
  H       6.125002     -4.998981      8.475885
  H       3.840660     -5.677378      7.796852
  H       2.559343     -5.767201      4.948498
  H       0.747677     -4.131010      5.241391
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.887108796897
  N      -3.292274     -3.432896      2.147113
  C      -2.924176     -4.381432      1.085713
  C      -2.665146     -5.742288      1.714852
  N      -3.653676     -6.027764      2.798023
  C      -4.962677     -6.479024      2.250120
  C      -6.081059     -6.190322      3.248745
  N      -5.864416     -4.841155      3.813034
  Mo     -3.986682     -4.219338      3.834495
  N      -2.749406     -5.035185      5.165708
  C      -2.135468     -6.291374      4.733596
  C      -3.104207     -6.999369      3.788933
  H      -1.917236     -6.976907      5.570166
  H      -1.162250     -6.127052      4.234166
  H      -3.954233     -7.379714      4.371683
  H      -2.633836     -7.845105      3.253678
  H      -7.035997     -6.279607      2.698478
  H      -6.094047     -6.962810      4.043106
  H      -5.133636     -5.896643      1.334503
  H      -4.920428     -7.558442      2.016197
  H      -2.003136     -4.086550      0.552795
  H      -3.716494     -4.459543      0.312224
  H      -1.680058     -5.736951      2.193658
  H      -2.684918     -6.553372      0.963314
  C      -3.353180     -1.633779      0.380945
  C      -3.136396     -2.005270      1.849923
  C      -1.774173     -1.450465      2.397540
  C      -0.571339     -2.256591      1.994428
  C      -0.238886     -3.416625      2.715326
  C       0.848746     -4.207054      2.349712
  C       1.653625     -3.858667      1.254951
  C       2.853758     -4.702568      0.882698
  C       3.771260     -5.024450      2.042619
  C       4.234760     -4.013009      2.897268
  C       5.101191     -4.308866      3.949690
  C       5.518003     -5.624596      4.173447
  C       5.050297     -6.641027      3.339868
  C       4.186781     -6.340100      2.282701
  C       1.333224     -2.699690      0.539291
  C       0.234700     -1.913954      0.901388
  C      -7.860210     -4.959817      5.320167
  C      -7.062227     -4.153128      4.291433
  C      -7.955915     -3.670552      3.113380
  C      -9.035387     -2.716957      3.542114
  C     -10.362886     -3.133411      3.727290
  C     -11.341585     -2.249370      4.178895
  C     -11.029335     -0.911245      4.459993
  C     -12.095014      0.039265      4.958583
  C     -12.729066     -0.390926      6.265915
  C     -14.119911     -0.487612      6.395491
  C     -14.704178     -0.871734      7.605885
  C     -13.899681     -1.171776      8.705920
  C     -12.509026     -1.084969      8.586623
  C     -11.931216     -0.696672      7.378765
  C      -9.707330     -0.490720      4.272647
  C      -8.728134     -1.377191      3.820496
  C      -3.280204     -5.734766      7.501446
  C      -2.683583     -4.664891      6.576467
  C      -1.289661     -4.151980      7.054046
  C      -0.133765     -5.111789      6.958030
  C       0.020229     -6.186651      7.846323
  C       1.054459     -7.111194      7.685194
  C       1.987251     -6.982860      6.649283
  C       3.090679     -7.990228      6.460907
  C       4.467711     -7.546738      6.933289
  C       5.574505     -8.366013      6.658219
  C       6.867945     -7.970680      6.995281
  C       7.076812     -6.759216      7.663621
  C       5.983263     -5.945480      7.961488
  C       4.692961     -6.327529      7.580693
  C       1.856332     -5.893284      5.777340
  C       0.819123     -4.976557      5.937045
  H      -4.330061     -1.989448      0.022765
  H      -2.569331     -2.045446     -0.270648
  H      -3.335577     -0.539866      0.266406
  H      -3.908656     -1.475313      2.439423
  H      -1.663801     -0.406096      2.064889
  H      -1.853758     -1.468924      3.495603
  H      -0.855499     -3.699862      3.571737
  H       1.103776     -5.080500      2.954635
  H       3.426679     -4.162647      0.110004
  H       2.526920     -5.646827      0.416965
  H       3.896033     -2.985770      2.743054
  H       5.462215     -3.508067      4.597968
  H       6.164816     -5.862690      5.018461
  H       5.359550     -7.673053      3.516319
  H       3.838449     -7.138447      1.622172
  H       1.969819     -2.392907     -0.293695
  H      -0.001224     -1.018034      0.320733
  H      -7.205842     -5.275674      6.145977
  H      -8.687109     -4.365532      5.733870
  H      -8.297400     -5.862208      4.864673
  H      -6.696184     -3.238748      4.795547
  H      -7.281807     -3.182651      2.391646
  H      -8.401592     -4.543934      2.611060
  H     -10.630837     -4.171300      3.514476
  H     -12.365861     -2.602392      4.323272
  H     -11.647358      1.038936      5.079839
  H     -12.888160      0.143360      4.199601
  H     -14.753240     -0.259745      5.534545
  H     -15.790237     -0.952507      7.682564
  H     -14.352955     -1.458684      9.656473
  H     -11.871049     -1.372516      9.424658
  H     -10.843591     -0.646277      7.286456
  H      -9.442432      0.549988      4.479656
  H      -7.703716     -1.023926      3.675673
  H      -4.305423     -5.965935      7.177104
  H      -2.704459     -6.670558      7.482762
  H      -3.313339     -5.384267      8.543957
  H      -3.336426     -3.774391      6.668990
  H      -1.060227     -3.253714      6.460613
  H      -1.412149     -3.824401      8.100873
  H      -0.676679     -6.305622      8.679516
  H       1.149254     -7.943252      8.389222
  H       3.171788     -8.279495      5.400822
  H       2.838617     -8.913633      7.010783
  H       5.414751     -9.313319      6.135616
  H       7.714143     -8.618205      6.756914
  H       8.085870     -6.452055      7.944274
  H       6.134095     -4.991505      8.470836
  H       3.848869     -5.669238      7.792348
  H       2.557586     -5.764790      4.954144
  H       0.740873     -4.135438      5.244627
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.997404577730
  N      -3.292457     -3.432521      2.147522
  C      -2.915903     -4.377630      1.089136
  C      -2.656537     -5.741042      1.710362
  N      -3.642466     -6.020442      2.789098
  C      -4.980644     -6.472739      2.231526
  C      -6.091553     -6.192844      3.231242
  N      -5.865302     -4.836953      3.807310
  Mo     -3.991031     -4.223395      3.839472
  N      -2.760657     -5.041325      5.172520
  C      -2.154027     -6.289651      4.734879
  C      -3.105535     -7.011015      3.774424
  H      -1.948365     -6.984379      5.564592
  H      -1.172151     -6.113504      4.251207
  H      -3.965232     -7.393344      4.341293
  H      -2.627026     -7.859586      3.252618
  H      -7.053766     -6.271702      2.694232
  H      -6.112779     -6.975890      4.009285
  H      -5.127465     -5.891581      1.312826
  H      -4.960773     -7.546544      1.962563
  H      -1.998131     -4.072883      0.559246
  H      -3.714417     -4.446629      0.324358
  H      -1.666496     -5.735645      2.181121
  H      -2.669964     -6.543903      0.949759
  C      -3.349256     -1.650416      0.377584
  C      -3.136886     -2.019452      1.848478
  C      -1.782561     -1.470919      2.385662
  C      -0.588229     -2.274033      1.989184
  C      -0.257138     -3.436703      2.710356
  C       0.837398     -4.218225      2.336333
  C       1.632179     -3.873112      1.236905
  C       2.842558     -4.700983      0.853917
  C       3.776537     -5.003191      2.006689
  C       4.235983     -3.997484      2.869723
  C       5.122179     -4.295956      3.903179
  C       5.566378     -5.608790      4.104420
  C       5.091439     -6.620969      3.271137
  C       4.209624     -6.315913      2.230851
  C       1.313105     -2.718856      0.506704
  C       0.214490     -1.943164      0.892252
  C      -7.858482     -4.962189      5.309587
  C      -7.060374     -4.148619      4.286571
  C      -7.952439     -3.653032      3.112560
  C      -9.029618     -2.698654      3.545191
  C     -10.358614     -3.113457      3.727037
  C     -11.333256     -2.228207      4.182777
  C     -11.018169     -0.893371      4.472587
  C     -12.081368      0.058119      4.974794
  C     -12.719223     -0.377901      6.278337
  C     -14.110702     -0.469569      6.403846
  C     -14.697629     -0.869373      7.607123
  C     -13.895886     -1.210680      8.697634
  C     -12.505533     -1.110098      8.587705
  C     -11.924758     -0.688873      7.392390
  C      -9.694751     -0.475685      4.290080
  C      -8.717993     -1.362889      3.834047
  C      -3.309461     -5.733073      7.518154
  C      -2.704276     -4.679326      6.581516
  C      -1.301593     -4.172977      7.069973
  C      -0.148940     -5.134126      6.974541
  C      -0.000636     -6.211971      7.862018
  C       1.038565     -7.129446      7.700840
  C       1.989678     -6.985423      6.684515
  C       3.105078     -7.979492      6.520039
  C       4.481796     -7.549443      6.991260
  C       5.587282     -8.371156      6.719764
  C       6.879556     -7.969644      7.051641
  C       7.086779     -6.746994      7.702944
  C       5.993709     -5.926616      7.983745
  C       4.703584     -6.310774      7.599134
  C       1.858639     -5.897082      5.813843
  C       0.818137     -4.983739      5.970564
  H      -4.325961     -2.002311      0.016496
  H      -2.563841     -2.062804     -0.271658
  H      -3.325992     -0.556837      0.265740
  H      -3.911630     -1.487398      2.431735
  H      -1.652294     -0.428358      2.052141
  H      -1.861361     -1.473867      3.484266
  H      -0.868993     -3.716720      3.570900
  H       1.112372     -5.078463      2.949938
  H       3.384303     -4.137813      0.074690
  H       2.531775     -5.646970      0.383424
  H       3.886610     -2.971121      2.732341
  H       5.483263     -3.499951      4.557657
  H       6.228306     -5.848500      4.937510
  H       5.411913     -7.652899      3.428763
  H       3.876818     -7.112164      1.559753
  H       1.961908     -2.416879     -0.317995
  H      -0.037409     -1.058585      0.297101
  H      -7.210169     -5.294537      6.133282
  H      -8.688581     -4.376556      5.729878
  H      -8.298209     -5.854068      4.835002
  H      -6.692723     -3.233513      4.789821
  H      -7.282917     -3.159922      2.389374
  H      -8.406878     -4.519765      2.606361
  H     -10.626821     -4.150151      3.506766
  H     -12.359592     -2.576359      4.324034
  H     -11.630060      1.054677      5.108994
  H     -12.874889      0.171832      4.217430
  H     -14.739209     -0.242911      5.538766
  H     -15.782935     -0.968212      7.673365
  H     -14.350072     -1.510054      9.643632
  H     -11.869883     -1.412979      9.422558
  H     -10.838109     -0.634167      7.302549
  H      -9.426075      0.563540      4.505936
  H      -7.693596     -1.014084      3.695878
  H      -4.337799     -5.960702      7.200557
  H      -2.746558     -6.676481      7.504007
  H      -3.336448     -5.357739      8.553164
  H      -3.355364     -3.787383      6.674667
  H      -1.058996     -3.273044      6.485152
  H      -1.431922     -3.846232      8.116113
  H      -0.716411     -6.352506      8.681256
  H       1.127120     -7.973501      8.400445
  H       3.173565     -8.257807      5.459754
  H       2.841122     -8.900809      7.073745
  H       5.432376     -9.319476      6.196587
  H       7.727582     -8.619159      6.820097
  H       8.094467     -6.444623      7.998562
  H       6.143897     -4.967999      8.486855
  H       3.861038     -5.643868      7.785843
  H       2.549612     -5.759164      4.980968
  H       0.707425     -4.165312      5.253620
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.999377835949
  N      -3.295940     -3.429509      2.149734
  C      -2.927424     -4.382095      1.088455
  C      -2.662790     -5.742287      1.712085
  N      -3.650692     -6.023707      2.796110
  C      -4.963774     -6.473365      2.243630
  C      -6.082217     -6.184312      3.243362
  N      -5.862644     -4.836629      3.811798
  Mo     -3.987077     -4.216995      3.836935
  N      -2.754404     -5.037718      5.172532
  C      -2.143478     -6.288850      4.738659
  C      -3.107547     -6.998845      3.784375
  H      -1.932392     -6.982241      5.572214
  H      -1.164920     -6.122642      4.248943
  H      -3.960964     -7.381280      4.360827
  H      -2.634247     -7.845904      3.254305
  H      -7.038339     -6.268007      2.694623
  H      -6.098171     -6.960505      4.033705
  H      -5.123696     -5.893741      1.323860
  H      -4.925701     -7.549765      1.996239
  H      -2.010470     -4.079698      0.553610
  H      -3.724470     -4.454984      0.319509
  H      -1.675530     -5.737670      2.185371
  H      -2.681143     -6.551232      0.958475
  C      -3.356789     -1.631549      0.376497
  C      -3.139638     -1.999538      1.846350
  C      -1.770294     -1.442760      2.388433
  C      -0.563905     -2.255919      1.984358
  C      -0.233756     -3.415839      2.706676
  C       0.855739     -4.207835      2.339645
  C       1.655751     -3.866264      1.241170
  C       2.856171     -4.710700      0.871532
  C       3.778154     -5.023859      2.030195
  C       4.238724     -4.007452      2.880299
  C       5.113265     -4.294690      3.927430
  C       5.540866     -5.607848      4.152666
  C       5.069175     -6.629417      3.328409
  C       4.198427     -6.336490      2.275200
  C       1.333272     -2.709696      0.518257
  C       0.238251     -1.920825      0.885902
  C      -7.856895     -4.959597      5.317387
  C      -7.060253     -4.149160      4.291109
  C      -7.953703     -3.662203      3.114916
  C      -9.032853     -2.709126      3.545362
  C     -10.360900     -3.125217      3.729591
  C     -11.338738     -2.242315      4.182609
  C     -11.026137     -0.904910      4.466947
  C     -12.091307      0.045517      4.966848
  C     -12.726370     -0.387007      6.272918
  C     -14.117379     -0.482550      6.401071
  C     -14.702178     -0.875314      7.607307
  C     -13.897313     -1.196782      8.701148
  C     -12.507238     -1.100654      8.584802
  C     -11.930632     -0.693219      7.384694
  C      -9.704433     -0.485058      4.281161
  C      -8.724973     -1.370432      3.827489
  C      -3.296253     -5.737233      7.510838
  C      -2.694519     -4.674309      6.582548
  C      -1.295742     -4.165656      7.066857
  C      -0.144643     -5.130161      6.968452
  C       0.004369     -6.208170      7.854375
  C       1.040429     -7.129720      7.692132
  C       1.981271     -6.995907      6.664329
  C       3.091794     -7.996165      6.488402
  C       4.467236     -7.551523      6.958675
  C       5.574314     -8.373670      6.694000
  C       6.867827     -7.971356      7.021078
  C       7.076011     -6.746534      7.666209
  C       5.982620     -5.926733      7.946896
  C       4.692057     -6.314465      7.569949
  C       1.849428     -5.907616      5.791930
  C       0.814170     -4.989624      5.954867
  H      -4.334269     -1.985968      0.019578
  H      -2.573333     -2.045543     -0.274131
  H      -3.336036     -0.538008      0.261963
  H      -3.911863     -1.467475      2.433341
  H      -1.649022     -0.400211      2.053315
  H      -1.846783     -1.453719      3.486782
  H      -0.844230     -3.697228      3.567752
  H       1.118589     -5.074062      2.951286
  H       3.423024     -4.172896      0.092722
  H       2.532142     -5.657244      0.409704
  H       3.895288     -2.982208      2.722329
  H       5.472296     -3.489498      4.571615
  H       6.195982     -5.839215      4.993210
  H       5.381829     -7.660152      3.506630
  H       3.857786     -7.140553      1.617573
  H       1.972998     -2.404188     -0.312450
  H      -0.003542     -1.033056      0.293390
  H      -7.204759     -5.280455      6.142884
  H      -8.683182     -4.364119      5.730846
  H      -8.295893     -5.859796      4.858811
  H      -6.692948     -3.235539      4.796274
  H      -7.281697     -3.171735      2.392537
  H      -8.401915     -4.533810      2.611663
  H     -10.630449     -4.162394      3.514746
  H     -12.363349     -2.594971      4.325551
  H     -11.642803      1.044147      5.093326
  H     -12.884992      0.152897      4.208752
  H     -14.749063     -0.257818      5.537876
  H     -15.787785     -0.966355      7.679383
  H     -14.348693     -1.493357      9.649455
  H     -11.868605     -1.391941      9.421232
  H     -10.843690     -0.639210      7.292605
  H      -9.440953      0.554409      4.491778
  H      -7.700867     -1.018249      3.685463
  H      -4.323302     -5.965667      7.189020
  H      -2.727727     -6.677461      7.493159
  H      -3.327356     -5.375254      8.549101
  H      -3.346214     -3.782476      6.676184
  H      -1.057695     -3.266057      6.479136
  H      -1.419736     -3.838542      8.113447
  H      -0.698860     -6.336957      8.680171
  H       1.132393     -7.965504      8.392961
  H       3.165590     -8.289443      5.431097
  H       2.837950     -8.915512      7.046657
  H       5.416026     -9.327124      6.182025
  H       7.714804     -8.621615      6.790838
  H       8.084752     -6.437030      7.947861
  H       6.133302     -4.963136      8.438398
  H       3.849337     -5.648405      7.759637
  H       2.540879     -5.776547      4.960828
  H       0.720197     -4.157963      5.250962
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.999560109093
  N      -3.293198     -3.432161      2.146271
  C      -2.924388     -4.379557      1.082351
  C      -2.665041     -5.742362      1.703767
  N      -3.653607     -6.025332      2.786037
  C      -4.970386     -6.471679      2.233153
  C      -6.087709     -6.185999      3.234716
  N      -5.865251     -4.839316      3.806163
  Mo     -3.988287     -4.223573      3.833363
  N      -2.757103     -5.047756      5.165635
  C      -2.146184     -6.302151      4.726474
  C      -3.110990     -7.006377      3.771011
  H      -1.933795     -6.995513      5.557974
  H      -1.168682     -6.134985      4.235797
  H      -3.963075     -7.389112      4.349237
  H      -2.638519     -7.850749      3.236138
  H      -7.045868     -6.267533      2.689283
  H      -6.104829     -6.964794      4.021830
  H      -5.129139     -5.889993      1.315286
  H      -4.937431     -7.548041      1.983058
  H      -2.005881     -4.078136      0.549411
  H      -3.721173     -4.451545      0.313445
  H      -1.677775     -5.739921      2.177965
  H      -2.684622     -6.548272      0.946727
  C      -3.351421     -1.632235      0.381544
  C      -3.135409     -2.006579      1.850633
  C      -1.771001     -1.455907      2.395224
  C      -0.568705     -2.263891      1.991397
  C      -0.239145     -3.426891      2.708378
  C       0.849556     -4.215566      2.339512
  C       1.651144     -3.869470      1.243120
  C       2.853594     -4.711517      0.871212
  C       3.772307     -5.027850      2.031601
  C       4.231937     -4.016877      2.888964
  C       5.101726     -4.312158      3.938594
  C       5.524243     -5.627054      4.159586
  C       5.054160     -6.643862      3.328064
  C       4.189221     -6.343042      2.271753
  C       1.330886     -2.710443      0.525504
  C       0.235120     -1.924362      0.895354
  C      -7.859145     -4.962046      5.312162
  C      -7.061377     -4.150520      4.287262
  C      -7.953864     -3.658550      3.112369
  C      -9.031133     -2.704234      3.544923
  C     -10.359871     -3.118470      3.728044
  C     -11.335833     -2.234015      4.183353
  C     -11.020748     -0.898222      4.471016
  C     -12.084120      0.053047      4.973162
  C     -12.720209     -0.381547      6.278048
  C     -14.111445     -0.474745      6.405637
  C     -14.697202     -0.866380      7.612949
  C     -13.894445     -1.189218      8.708028
  C     -12.503718     -1.097611      8.593146
  C     -11.923925     -0.692056      7.391260
  C      -9.697459     -0.480150      4.286457
  C      -8.720342     -1.367093      3.830706
  C      -3.298842     -5.753310      7.499864
  C      -2.695427     -4.685920      6.577141
  C      -1.299148     -4.179203      7.061301
  C      -0.144773     -5.139694      6.964750
  C       0.006234     -6.217354      7.850860
  C       1.045447     -7.136192      7.691624
  C       1.988312     -6.998524      6.665949
  C       3.104978     -7.994040      6.493406
  C       4.476552     -7.535325      6.966597
  C       5.590120     -8.351456      6.711063
  C       6.879745     -7.934900      7.037230
  C       7.077776     -6.702929      7.671122
  C       5.978144     -5.888458      7.940984
  C       4.692169     -6.289429      7.564930
  C       1.854890     -5.910358      5.793145
  C       0.817241     -4.994095      5.954211
  H      -4.329594     -1.984605      0.023676
  H      -2.568443     -2.044434     -0.270631
  H      -3.329406     -0.537973      0.271171
  H      -3.907797     -1.475934      2.438860
  H      -1.652378     -0.411647      2.064335
  H      -1.849702     -1.468727      3.493479
  H      -0.851254     -3.711714      3.567232
  H       1.114244     -5.083102      2.948896
  H       3.420115     -4.167454      0.096360
  H       2.530794     -5.656371      0.404726
  H       3.893304     -2.989569      2.734703
  H       5.457215     -3.512383      4.591246
  H       6.177110     -5.863385      5.000498
  H       5.363468     -7.676148      3.502666
  H       3.844608     -7.142675      1.610874
  H       1.974438     -2.401175     -0.300960
  H      -0.008476     -1.035315      0.306894
  H      -7.205973     -5.287169      6.135046
  H      -8.685912     -4.369008      5.728234
  H      -8.300481     -5.858626      4.849065
  H      -6.693194     -3.237555      4.792843
  H      -7.281849     -3.167694      2.390854
  H      -8.404750     -4.527538      2.606968
  H     -10.630184     -4.154719      3.510209
  H     -12.361409     -2.584268      4.325575
  H     -11.633473      1.050427      5.102680
  H     -12.877429      0.164069      4.215552
  H     -14.742523     -0.248522      5.541451
  H     -15.783004     -0.953049      7.685556
  H     -14.348535     -1.485281      9.654710
  H     -11.867149     -1.380490      9.434433
  H     -10.837952     -0.639747      7.301121
  H      -9.429986      0.557690      4.499274
  H      -7.694199     -1.015986      3.689620
  H      -4.325197     -5.979810      7.175587
  H      -2.728511     -6.692533      7.480318
  H      -3.329485     -5.397616      8.540061
  H      -3.346676     -3.793884      6.668999
  H      -1.063198     -3.278531      6.474174
  H      -1.426118     -3.855437      8.108663
  H      -0.697897     -6.346359      8.674640
  H       1.137686     -7.970684      8.391329
  H       3.184942     -8.290131      5.434656
  H       2.858783     -8.914834      7.050639
  H       5.441070     -9.309695      6.205561
  H       7.732035     -8.579570      6.814000
  H       8.082692     -6.384983      7.954277
  H       6.120260     -4.920412      8.425486
  H       3.844346     -5.626721      7.744604
  H       2.549833     -5.779047      4.963528
  H       0.719331     -4.167867      5.246570
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.999678589491
  N      -3.292077     -3.433557      2.144154
  C      -2.924943     -4.378037      1.077758
  C      -2.667202     -5.743166      1.695137
  N      -3.656857     -6.026736      2.776824
  C      -4.974605     -6.468660      2.224106
  C      -6.090818     -6.182813      3.228445
  N      -5.866317     -4.840769      3.801335
  Mo     -3.988136     -4.227940      3.829845
  N      -2.758969     -5.056636      5.159870
  C      -2.149008     -6.311753      4.717007
  C      -3.114228     -7.011494      3.760089
  H      -1.936375     -7.005950      5.546965
  H      -1.171939     -6.143603      4.226038
  H      -3.966131     -7.396532      4.336909
  H      -2.639950     -7.852507      3.221780
  H      -7.050714     -6.262077      2.685413
  H      -6.108833     -6.963931      4.013450
  H      -5.135469     -5.886752      1.306895
  H      -4.941759     -7.544292      1.970053
  H      -2.006557     -4.075057      0.545626
  H      -3.721867     -4.447929      0.308882
  H      -1.679032     -5.742414      2.169683
  H      -2.688815     -6.546658      0.935666
  C      -3.349061     -1.630742      0.385244
  C      -3.132640     -2.009711      1.853609
  C      -1.769327     -1.463715      2.398577
  C      -0.568980     -2.269025      1.993119
  C      -0.239222     -3.434319      2.706075
  C       0.848951     -4.221638      2.335479
  C       1.650700     -3.873163      1.239580
  C       2.853772     -4.714281      0.866289
  C       3.769959     -5.033213      2.027906
  C       4.228329     -4.023825      2.887919
  C       5.094829     -4.321406      3.939930
  C       5.512912     -5.637082      4.162060
  C       5.043494     -6.652802      3.328609
  C       4.183277     -6.349594      2.268854
  C       1.329968     -2.711692      0.526782
  C       0.234647     -1.925744      0.898012
  C      -7.859761     -4.964021      5.308066
  C      -7.061286     -4.151162      4.284490
  C      -7.953219     -3.654953      3.110970
  C      -9.028922     -2.699920      3.545846
  C     -10.358247     -3.112559      3.728242
  C     -11.332685     -2.227485      4.185790
  C     -11.015441     -0.892902      4.476552
  C     -12.077175      0.058913      4.981121
  C     -12.713808     -0.377739      6.285053
  C     -14.105167     -0.469134      6.412569
  C     -14.691622     -0.860047      7.619800
  C     -13.889409     -1.182734      8.715274
  C     -12.498479     -1.095681      8.599572
  C     -11.917926     -0.692268      7.397295
  C      -9.691504     -0.476529      4.292818
  C      -8.715934     -1.364050      3.834854
  C      -3.301597     -5.768388      7.490703
  C      -2.696290     -4.697479      6.572824
  C      -1.301318     -4.193480      7.057083
  C      -0.147886     -5.155042      6.958916
  C       0.001580     -6.234549      7.842781
  C       1.044043     -7.150326      7.687278
  C       1.990195     -7.008889      6.664976
  C       3.115260     -7.997063      6.500340
  C       4.479877     -7.522328      6.979126
  C       5.601287     -8.330948      6.734609
  C       6.885997     -7.900116      7.062822
  C       7.071627     -6.659682      7.683103
  C       5.964259     -5.850854      7.938382
  C       4.683364     -6.267254      7.562985
  C       1.857775     -5.919217      5.793430
  C       0.816506     -5.006291      5.950777
  H      -4.327653     -1.982108      0.027531
  H      -2.566909     -2.042032     -0.268440
  H      -3.325976     -0.536220      0.277887
  H      -3.904610     -1.480376      2.443427
  H      -1.651547     -0.418039      2.071266
  H      -1.848121     -1.477403      3.496883
  H      -0.850821     -3.721722      3.564460
  H       1.115086     -5.090356      2.942810
  H       3.421382     -4.168721      0.093392
  H       2.530246     -5.658219      0.398229
  H       3.892741     -2.995675      2.733038
  H       5.447752     -3.523151      4.595755
  H       6.165101     -5.874304      5.003211
  H       5.349606     -7.685896      3.504185
  H       3.836157     -7.148217      1.608117
  H       1.974818     -2.398462     -0.297192
  H      -0.010094     -1.035698      0.312110
  H      -7.205852     -5.292029      6.129109
  H      -8.685826     -4.371041      5.725568
  H      -8.303507     -5.858357      4.842959
  H      -6.691899     -3.239425      4.791298
  H      -7.280938     -3.163434      2.390318
  H      -8.405970     -4.521873      2.603561
  H     -10.629926     -4.147855      3.507938
  H     -12.358869     -2.576315      4.327430
  H     -11.624934      1.055310      5.112923
  H     -12.870420      0.173034      4.223847
  H     -14.735727     -0.240894      5.549461
  H     -15.777813     -0.942066      7.693457
  H     -14.344248     -1.479237      9.661985
  H     -11.862606     -1.374334      9.442256
  H     -10.830264     -0.641093      7.307428
  H      -9.421761      0.560960      4.508085
  H      -7.689641     -1.014067      3.694560
  H      -4.327652     -5.992742      7.164661
  H      -2.730265     -6.706917      7.469339
  H      -3.331820     -5.418115      8.533302
  H      -3.346676     -3.804932      6.664031
  H      -1.064474     -3.291898      6.471694
  H      -1.428132     -3.873103      8.105605
  H      -0.703794     -6.363082      8.666844
  H       1.137471     -7.984251      8.388694
  H       3.203333     -8.296773      5.442557
  H       2.874500     -8.918973      7.057508
  H       5.463341     -9.294151      6.235675
  H       7.744849     -8.538725      6.847540
  H       8.072449     -6.331701      7.968920
  H       6.095921     -4.876393      8.412913
  H       3.829248     -5.609830      7.731922
  H       2.557017     -5.787893      4.966226
  H       0.720630     -4.179554      5.243841
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.999806686682
  N      -3.292325     -3.435034      2.142335
  C      -2.927655     -4.377948      1.073079
  C      -2.670697     -5.745913      1.684045
  N      -3.662909     -6.029602      2.764214
  C      -4.981239     -6.465219      2.211331
  C      -6.095450     -6.176584      3.218862
  N      -5.868118     -4.841731      3.794305
  Mo     -3.988550     -4.233164      3.824564
  N      -2.762013     -5.068886      5.151267
  C      -2.153879     -6.323705      4.704049
  C      -3.120457     -7.017893      3.746246
  H      -1.943446     -7.021158      5.532055
  H      -1.176480     -6.155807      4.213778
  H      -3.973172     -7.405417      4.320009
  H      -2.645315     -7.856419      3.204857
  H      -7.056164     -6.251558      2.675981
  H      -6.115256     -6.961212      4.001422
  H      -5.147216     -5.883160      1.294729
  H      -4.944620     -7.539455      1.951976
  H      -2.010804     -4.071997      0.540160
  H      -3.725254     -4.444032      0.304237
  H      -1.681788     -5.747236      2.159194
  H      -2.695222     -6.547200      0.922624
  C      -3.346626     -1.627985      0.389285
  C      -3.129413     -2.012343      1.856725
  C      -1.766383     -1.472169      2.401685
  C      -0.567918     -2.275666      1.992979
  C      -0.237396     -3.443133      2.702108
  C       0.850170     -4.230009      2.330609
  C       1.652151     -3.878953      1.234991
  C       2.854812     -4.720652      0.861696
  C       3.767222     -5.044010      2.025173
  C       4.222902     -4.034522      2.886521
  C       5.084731     -4.331829      3.942446
  C       5.497710     -5.648086      4.168861
  C       5.030627     -6.664123      3.334360
  C       4.176714     -6.360968      2.269422
  C       1.329966     -2.713994      0.528875
  C       0.235845     -1.926228      0.899433
  C      -7.861469     -4.965844      5.301659
  C      -7.061615     -4.151016      4.280539
  C      -7.952563     -3.648780      3.108884
  C      -9.026039     -2.692823      3.547259
  C     -10.356283     -3.103063      3.728428
  C     -11.328660     -2.217447      4.189186
  C     -11.008308     -0.884600      4.484654
  C     -12.067729      0.067875      4.992811
  C     -12.705224     -0.371927      6.295264
  C     -14.096758     -0.460855      6.422592
  C     -14.684151     -0.852724      7.628992
  C     -13.882619     -1.176307      8.724653
  C     -12.491464     -1.095352      8.607843
  C     -11.910092     -0.692882      7.405810
  C      -9.683497     -0.470682      4.302182
  C      -8.709983     -1.358751      3.840892
  C      -3.306166     -5.786926      7.482472
  C      -2.699136     -4.715078      6.566426
  C      -1.304576     -4.216144      7.051583
  C      -0.152691     -5.179824      6.948964
  C      -0.005408     -6.263383      7.827768
  C       1.042563     -7.173421      7.676797
  C       1.994063     -7.023945      6.660698
  C       3.132039     -7.999364      6.507550
  C       4.484807     -7.502437      6.995873
  C       5.617275     -8.299900      6.765146
  C       6.895091     -7.852171      7.098374
  C       7.064136     -6.599218      7.697343
  C       5.946404     -5.798148      7.932298
  C       4.671464     -6.236569      7.561611
  C       1.862528     -5.931636      5.792207
  C       0.814508     -5.025637      5.944144
  H      -4.324961     -1.978850      0.030602
  H      -2.565699     -2.039268     -0.265811
  H      -3.322492     -0.533421      0.284269
  H      -3.901156     -1.485165      2.449387
  H      -1.647718     -0.425066      2.078813
  H      -1.843625     -1.489962      3.500245
  H      -0.846775     -3.733334      3.561251
  H       1.115189     -5.101985      2.933917
  H       3.425847     -4.175791      0.091058
  H       2.529444     -5.663742      0.392566
  H       3.890105     -3.006067      2.728175
  H       5.434514     -3.533241      4.599548
  H       6.149383     -5.884332      5.010587
  H       5.333293     -7.697735      3.513569
  H       3.827359     -7.160306      1.610701
  H       1.974743     -2.395795     -0.293535
  H      -0.007070     -1.033018      0.317865
  H      -7.207310     -5.297088      6.121137
  H      -8.685288     -4.370621      5.720366
  H      -8.308636     -5.857959      4.835583
  H      -6.689792     -3.242107      4.790532
  H      -7.279135     -3.156257      2.389920
  H      -8.407360     -4.512856      2.598368
  H     -10.630490     -4.136922      3.504601
  H     -12.355604     -2.564500      4.329790
  H     -11.613424      1.062915      5.127657
  H     -12.860806      0.186373      4.235776
  H     -14.726365     -0.228906      5.561580
  H     -15.770968     -0.927152      7.704341
  H     -14.338377     -1.477237      9.670566
  H     -11.856566     -1.367808      9.452314
  H     -10.819180     -0.643416      7.316193
  H      -9.411446      0.565599      4.521085
  H      -7.683690     -1.010769      3.701755
  H      -4.332718     -6.007458      7.155751
  H      -2.737393     -6.726923      7.458838
  H      -3.336766     -5.441219      8.527067
  H      -3.347768     -3.821579      6.660975
  H      -1.065688     -3.313126      6.469373
  H      -1.430862     -3.899690      8.101394
  H      -0.713480     -6.394365      8.649989
  H       1.137534     -8.007812      8.378412
  H       3.232519     -8.304477      5.452351
  H       2.897550     -8.922052      7.065382
  H       5.493745     -9.269794      6.275618
  H       7.762343     -8.482854      6.893351
  H       8.059706     -6.255693      7.983172
  H       6.063625     -4.813999      8.390445
  H       3.808509     -5.588115      7.719612
  H       2.571043     -5.799012      4.970299
  H       0.722632     -4.195806      5.240358
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.999850421271
  N      -3.293161     -3.434753      2.142656
  C      -2.928418     -4.379297      1.073964
  C      -2.670304     -5.746784      1.684863
  N      -3.663004     -6.030010      2.764739
  C      -4.980933     -6.465983      2.211673
  C      -6.095010     -6.176020      3.218748
  N      -5.867789     -4.841330      3.794350
  Mo     -3.988494     -4.232541      3.824469
  N      -2.762124     -5.068523      5.151282
  C      -2.153586     -6.323136      4.704684
  C      -3.120466     -7.017112      3.747530
  H      -1.943876     -7.020789      5.533196
  H      -1.175647     -6.156717      4.215167
  H      -3.973386     -7.404301      4.321234
  H      -2.646191     -7.856368      3.206339
  H      -7.054733     -6.250341      2.673892
  H      -6.115074     -6.960796      4.001451
  H      -5.147958     -5.884859      1.294485
  H      -4.942189     -7.540218      1.953268
  H      -2.012568     -4.072954      0.539418
  H      -3.726533     -4.445443      0.305489
  H      -1.681339     -5.747558      2.160007
  H      -2.695036     -6.548737      0.924201
  C      -3.347775     -1.627314      0.387802
  C      -3.129849     -2.010635      1.855443
  C      -1.765646     -1.469505      2.399932
  C      -0.565829     -2.274645      1.991142
  C      -0.234621     -3.440414      2.702089
  C       0.852795     -4.227565      2.331494
  C       1.654737     -3.877751      1.235300
  C       2.856524     -4.720883      0.863170
  C       3.769278     -5.044029      2.026630
  C       4.225933     -4.034104      2.886995
  C       5.087708     -4.331053      3.943018
  C       5.500250     -5.647364      4.170179
  C       5.032773     -6.663635      3.336252
  C       4.178589     -6.360884      2.271455
  C       1.332618     -2.713579      0.527935
  C       0.238190     -1.925598      0.897566
  C      -7.861259     -4.965746      5.301693
  C      -7.061453     -4.150726      4.280643
  C      -7.952568     -3.648571      3.109084
  C      -9.026147     -2.692754      3.547605
  C     -10.356295     -3.103257      3.728852
  C     -11.328712     -2.217688      4.189723
  C     -11.008535     -0.884821      4.485202
  C     -12.068048      0.067494      4.993464
  C     -12.705378     -0.372421      6.295960
  C     -14.096889     -0.461626      6.423356
  C     -14.684124     -0.853959      7.629755
  C     -13.882507     -1.177458      8.725384
  C     -12.491358     -1.096666      8.608417
  C     -11.910054     -0.693386      7.406516
  C      -9.683781     -0.470679      4.302605
  C      -8.710226     -1.358641      3.841182
  C      -3.306445     -5.786054      7.483673
  C      -2.699700     -4.715132      6.566401
  C      -1.305022     -4.216190      7.051895
  C      -0.154480     -5.181470      6.947733
  C      -0.008305     -6.266204      7.825289
  C       1.039195     -7.176735      7.673939
  C       1.991640     -7.025859      6.659114
  C       3.130440     -8.000239      6.506968
  C       4.482358     -7.502962      6.996283
  C       5.615113     -8.300753      6.767283
  C       6.892811     -7.853606      7.101279
  C       7.062179     -6.597975      7.694707
  C       5.944692     -5.795529      7.925928
  C       4.669329     -6.235508      7.558054
  C       1.861227     -5.932489      5.791920
  C       0.812913     -5.026985      5.943314
  H      -4.325677     -1.979384      0.029027
  H      -2.567036     -2.039476     -0.267004
  H      -3.324231     -0.532873      0.281267
  H      -3.901870     -1.483341      2.448060
  H      -1.647284     -0.422467      2.076893
  H      -1.842011     -1.487988      3.498626
  H      -0.843474     -3.729583      3.562024
  H       1.115897     -5.100697      2.933853
  H       3.428033     -4.177909      0.091554
  H       2.530519     -5.664375      0.394931
  H       3.893512     -3.005627      2.728123
  H       5.439133     -3.531938      4.598604
  H       6.152439     -5.883262      5.011590
  H       5.335118     -7.697269      3.516119
  H       3.828058     -7.160411      1.613557
  H       1.975987     -2.397317     -0.296504
  H      -0.002853     -1.031262      0.317086
  H      -7.207553     -5.296849      6.121631
  H      -8.685104     -4.371009      5.721062
  H      -8.307865     -5.857972      4.835391
  H      -6.689458     -3.242119      4.790991
  H      -7.279208     -3.155911      2.390067
  H      -8.407222     -4.512758      2.598670
  H     -10.630138     -4.137235      3.504982
  H     -12.355606     -2.564765      4.330439
  H     -11.613955      1.062598      5.128280
  H     -12.861157      0.185862      4.236540
  H     -14.726945     -0.230058      5.561683
  H     -15.770881     -0.927111      7.705613
  H     -14.337990     -1.480260      9.670264
  H     -11.856212     -1.366257      9.454165
  H     -10.821087     -0.643590      7.317121
  H      -9.411638      0.566411      4.521671
  H      -7.683194     -1.010375      3.701890
  H      -4.333428     -6.006246      7.157584
  H      -2.738781     -6.726722      7.460313
  H      -3.337489     -5.439658      8.527800
  H      -3.347867     -3.821593      6.662459
  H      -1.064964     -3.312924      6.470445
  H      -1.430274     -3.899951      8.101927
  H      -0.717238     -6.397638      8.647347
  H       1.133190     -8.012654      8.374467
  H       3.231760     -8.306331      5.452040
  H       2.894958     -8.922435      7.065236
  H       5.491100     -9.272313      6.281107
  H       7.759752     -8.485387      6.898489
  H       8.057947     -6.252620      7.977510
  H       6.062155     -4.809047      8.379068
  H       3.806383     -5.586743      7.715115
  H       2.571027     -5.800972      4.971444
  H       0.722253     -4.195816      5.241194
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.999894756505
  N      -3.294258     -3.434759      2.141918
  C      -2.930796     -4.380502      1.073459
  C      -2.671127     -5.748179      1.682798
  N      -3.664122     -6.031052      2.762265
  C      -4.983083     -6.466661      2.208673
  C      -6.096110     -6.175140      3.215599
  N      -5.867738     -4.840985      3.792699
  Mo     -3.988533     -4.233077      3.823185
  N      -2.763087     -5.071160      5.149621
  C      -2.155367     -6.325360      4.702202
  C      -3.122280     -7.018274      3.744860
  H      -1.947281     -7.024156      5.530440
  H      -1.176553     -6.160137      4.214004
  H      -3.975985     -7.405783      4.317226
  H      -2.648629     -7.857812      3.203370
  H      -7.054958     -6.247227      2.668909
  H      -6.117341     -6.960855      3.997234
  H      -5.150034     -5.886853      1.290635
  H      -4.942838     -7.540847      1.950683
  H      -2.016426     -4.073621      0.536554
  H      -3.729990     -4.445736      0.305958
  H      -1.681992     -5.749516      2.157096
  H      -2.697274     -6.549625      0.921660
  C      -3.349488     -1.626643      0.386909
  C      -3.130078     -2.010078      1.854267
  C      -1.765407     -1.469367      2.397499
  C      -0.565065     -2.275708      1.988715
  C      -0.231819     -3.439218      2.702533
  C       0.856066     -4.226359      2.332491
  C       1.656982     -3.877880      1.234963
  C       2.858033     -4.721876      0.863080
  C       3.772788     -5.044760      2.025293
  C       4.230881     -4.034347      2.884308
  C       5.093339     -4.330870      3.939786
  C       5.505468     -5.647388      4.167614
  C       5.037336     -6.663807      3.334356
  C       4.182552     -6.361417      2.270058
  C       1.334201     -2.714527      0.526604
  C       0.239351     -1.926535      0.895304
  C      -7.861135     -4.965861      5.299965
  C      -7.061028     -4.150194      4.279766
  C      -7.952157     -3.646399      3.108910
  C      -9.025146     -2.690455      3.548600
  C     -10.355491     -3.100362      3.729766
  C     -11.327383     -2.214842      4.191635
  C     -11.006417     -0.882375      4.488378
  C     -12.065236      0.070098      4.997781
  C     -12.702592     -0.370678      6.299972
  C     -14.094125     -0.459333      6.427456
  C     -14.681369     -0.853004      7.633308
  C     -13.879625     -1.177567      8.728537
  C     -12.488489     -1.098327      8.610904
  C     -11.907463     -0.693472      7.409715
  C      -9.681567     -0.468881      4.305872
  C      -8.708483     -1.356780      3.843350
  C      -3.308516     -5.789580      7.482615
  C      -2.701142     -4.719619      6.564755
  C      -1.305306     -4.222197      7.051250
  C      -0.157560     -5.190782      6.944081
  C      -0.014533     -6.278494      7.818577
  C       1.033529     -7.188488      7.668272
  C       1.988489     -7.034650      6.656586
  C       3.131915     -8.004103      6.510325
  C       4.479840     -7.501276      7.003050
  C       5.617285     -8.294138      6.779583
  C       6.891698     -7.841120      7.117489
  C       7.054221     -6.579712      7.700852
  C       5.932833     -5.780246      7.922730
  C       4.659906     -6.229398      7.556747
  C       1.860269     -5.939250      5.791948
  C       0.811513     -5.034396      5.941767
  H      -4.326691     -1.980479      0.027946
  H      -2.569296     -2.039472     -0.268238
  H      -3.326695     -0.532369      0.279265
  H      -3.902457     -1.482939      2.447133
  H      -1.647222     -0.422064      2.075144
  H      -1.840748     -1.488187      3.496480
  H      -0.839555     -3.726942      3.563739
  H       1.116504     -5.101973      2.932227
  H       3.429067     -4.180415      0.090097
  H       2.531364     -5.665848      0.395813
  H       3.898439     -3.005885      2.725162
  H       5.446552     -3.531202      4.593784
  H       6.159412     -5.882788      5.007821
  H       5.339474     -7.697435      3.514629
  H       3.829137     -7.161532      1.614421
  H       1.974711     -2.400700     -0.301283
  H       0.002030     -1.029316      0.317721
  H      -7.208167     -5.297779      6.120218
  H      -8.684272     -4.370926      5.720505
  H      -8.307946     -5.857637      4.833069
  H      -6.688021     -3.242718      4.791389
  H      -7.278664     -3.153271      2.390132
  H      -8.407358     -4.509904      2.597874
  H     -10.630275     -4.133988      3.505101
  H     -12.354361     -2.561600      4.332190
  H     -11.610717      1.064902      5.133378
  H     -12.858404      0.189615      4.241106
  H     -14.724255     -0.227060      5.565831
  H     -15.768245     -0.922985      7.710122
  H     -14.334768     -1.483948      9.672301
  H     -11.853171     -1.364939      9.457568
  H     -10.818897     -0.643651      7.320367
  H      -9.409318      0.567549      4.525935
  H      -7.681124     -1.008909      3.704300
  H      -4.336207     -6.008609      7.157538
  H      -2.742413     -6.731228      7.459351
  H      -3.339141     -5.442671      8.526267
  H      -3.348220     -3.825350      6.663017
  H      -1.062115     -3.318150      6.472402
  H      -1.428984     -3.908032      8.102001
  H      -0.722315     -6.408995      8.640792
  H       1.127045     -8.024418      8.367749
  H       3.237549     -8.310973      5.456214
  H       2.897000     -8.926127      7.068894
  H       5.498689     -9.269179      6.298989
  H       7.761815     -8.470303      6.920580
  H       8.048000     -6.226699      7.981145
  H       6.045475     -4.788954      8.366355
  H       3.793801     -5.583671      7.708560
  H       2.574287     -5.807868      4.974852
  H       0.721601     -4.201750      5.241218
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.999935191879
  N      -3.294869     -3.434953      2.140051
  C      -2.933700     -4.381292      1.071664
  C      -2.672434     -5.749153      1.679954
  N      -3.665147     -6.032036      2.759467
  C      -4.985274     -6.467801      2.205936
  C      -6.096973     -6.174849      3.212870
  N      -5.867424     -4.841040      3.790978
  Mo     -3.988099     -4.233639      3.821459
  N      -2.763005     -5.073315      5.147564
  C      -2.156479     -6.327645      4.698780
  C      -3.123562     -7.019417      3.741542
  H      -1.949261     -7.027034      5.526630
  H      -1.177439     -6.162684      4.210849
  H      -3.977445     -7.407485      4.313339
  H      -2.650361     -7.858846      3.199328
  H      -7.055493     -6.245376      2.665421
  H      -6.119292     -6.960970      3.993855
  H      -5.151717     -5.889430      1.287027
  H      -4.944328     -7.542410      1.949935
  H      -2.020461     -4.074407      0.532598
  H      -3.733644     -4.446338      0.304962
  H      -1.683297     -5.751703      2.153419
  H      -2.700689     -6.549613      0.917818
  C      -3.351777     -1.626100      0.386133
  C      -3.130169     -2.010338      1.852915
  C      -1.765794     -1.470383      2.394808
  C      -0.565511     -2.277249      1.986711
  C      -0.229811     -3.438387      2.703742
  C       0.858749     -4.225175      2.333894
  C       1.658436     -3.877631      1.235180
  C       2.858872     -4.722217      0.862767
  C       3.774932     -5.044565      2.024256
  C       4.234402     -4.033895      2.882199
  C       5.096228     -4.330537      3.938129
  C       5.507310     -5.647279      4.166934
  C       5.039395     -6.663651      3.333488
  C       4.184905     -6.361196      2.269006
  C       1.335146     -2.715492      0.525344
  C       0.239425     -1.928429      0.893349
  C      -7.860530     -4.965983      5.298437
  C      -7.060319     -4.149961      4.278731
  C      -7.951717     -3.644889      3.108608
  C      -9.024109     -2.688737      3.549363
  C     -10.354550     -3.098178      3.730788
  C     -11.325865     -2.212482      4.193593
  C     -11.004179     -0.880353      4.491140
  C     -12.062294      0.072351      5.001570
  C     -12.699431     -0.368948      6.303692
  C     -14.090959     -0.457133      6.431485
  C     -14.677956     -0.851865      7.637190
  C     -13.876089     -1.177413      8.732069
  C     -12.484922     -1.099587      8.613862
  C     -11.904046     -0.693217      7.412980
  C      -9.679177     -0.467394      4.308367
  C      -8.706710     -1.355445      3.844834
  C      -3.308745     -5.792084      7.481021
  C      -2.700856     -4.722912      6.562570
  C      -1.303977     -4.226938      7.049345
  C      -0.158710     -5.198412      6.939578
  C      -0.018622     -6.288630      7.811585
  C       1.028871     -7.199271      7.661558
  C       1.986220     -7.042770      6.652912
  C       3.133413     -8.008298      6.511594
  C       4.477528     -7.500603      7.008563
  C       5.619849     -8.287747      6.789472
  C       6.890443     -7.828663      7.133259
  C       7.045292     -6.563581      7.710848
  C       5.919653     -5.768105      7.924793
  C       4.649904     -6.225592      7.557689
  C       1.861388     -5.944461      5.791980
  C       0.812245     -5.039983      5.939468
  H      -4.328331     -1.982339      0.027699
  H      -2.572414     -2.038937     -0.270122
  H      -3.330271     -0.531915      0.278048
  H      -3.902782     -1.483059      2.446000
  H      -1.648443     -0.422540      2.073976
  H      -1.840892     -1.488493      3.493994
  H      -0.837066     -3.724760      3.565775
  H       1.116140     -5.104292      2.929668
  H       3.429085     -4.182051      0.088294
  H       2.531698     -5.666662      0.396547
  H       3.902777     -3.005210      2.722574
  H       5.450197     -3.530807      4.591685
  H       6.161721     -5.882507      5.006849
  H       5.341142     -7.697307      3.514158
  H       3.827694     -7.161837      1.616111
  H       1.971915     -2.405356     -0.307111
  H       0.006246     -1.027651      0.319627
  H      -7.207899     -5.298343      6.118853
  H      -8.683072     -4.371229      5.720436
  H      -8.307368     -5.857450      4.831061
  H      -6.686321     -3.243379      4.791232
  H      -7.278329     -3.151440      2.389724
  H      -8.407577     -4.507883      2.597333
  H     -10.629910     -4.131642      3.505596
  H     -12.352910     -2.558798      4.334313
  H     -11.607360      1.067007      5.137659
  H     -12.855687      0.192753      4.245253
  H     -14.721164     -0.224857      5.569780
  H     -15.764929     -0.918719      7.715139
  H     -14.331119     -1.487016      9.674755
  H     -11.849592     -1.361693      9.461996
  H     -10.815729     -0.643132      7.323704
  H      -9.406373      0.568797      4.529076
  H      -7.679301     -1.008020      3.705830
  H      -4.337125     -6.009909      7.157236
  H      -2.743782     -6.734413      7.458068
  H      -3.338295     -5.444447      8.524513
  H      -3.346651     -3.827868      6.662521
  H      -1.058134     -3.322423      6.472501
  H      -1.426086     -3.915115      8.100961
  H      -0.725801     -6.417760      8.634722
  H       1.121229     -8.036213      8.360283
  H       3.244001     -8.313970      5.457741
  H       2.898992     -8.931441      7.068707
  H       5.507803     -9.265176      6.312066
  H       7.764290     -8.454388      6.941569
  H       8.036871     -6.203566      7.990356
  H       6.027146     -4.773311      8.361894
  H       3.780765     -5.582819      7.703932
  H       2.580681     -5.812641      4.978721
  H       0.722939     -4.206271      5.239997
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.999957514213
  N      -3.295073     -3.435119      2.138255
  C      -2.936054     -4.381333      1.069682
  C      -2.673843     -5.749297      1.677705
  N      -3.665979     -6.032550      2.757631
  C      -4.986559     -6.468742      2.204582
  C      -6.097415     -6.175041      3.211609
  N      -5.867197     -4.841368      3.789973
  Mo     -3.987671     -4.233961      3.820220
  N      -2.762446     -5.074324      5.146199
  C      -2.156857     -6.328873      4.696394
  C      -3.124084     -7.020150      3.739329
  H      -1.949480     -7.028382      5.523884
  H      -1.178111     -6.163481      4.207918
  H      -3.977653     -7.408954      4.311117
  H      -2.650604     -7.859043      3.196495
  H      -7.056158     -6.245167      2.664489
  H      -6.120376     -6.961085      3.992532
  H      -5.152425     -5.891323      1.285105
  H      -4.945763     -7.543929      1.950943
  H      -2.023110     -4.074821      0.529709
  H      -3.736189     -4.446898      0.303301
  H      -1.684691     -5.753089      2.150847
  H      -2.703872     -6.548697      0.914461
  C      -3.353610     -1.625386      0.385808
  C      -3.130243     -2.010696      1.852068
  C      -1.766148     -1.471329      2.393322
  C      -0.566131     -2.278177      1.986013
  C      -0.228860     -3.437637      2.705127
  C       0.860031     -4.224257      2.335699
  C       1.659168     -3.877181      1.236475
  C       2.859181     -4.722289      0.863587
  C       3.775673     -5.044462      2.024725
  C       4.236003     -4.033661      2.882037
  C       5.097079     -4.330483      3.938574
  C       5.507420     -5.647308      4.167954
  C       5.039878     -6.663639      3.334172
  C       4.185845     -6.361071      2.269339
  C       1.335691     -2.715833      0.525376
  C       0.239129     -1.929674      0.892678
  C      -7.860013     -4.966157      5.297748
  C      -7.059915     -4.150065      4.278083
  C      -7.951651     -3.644519      3.108406
  C      -9.023711     -2.688237      3.549689
  C     -10.354170     -3.097385      3.731531
  C     -11.325205     -2.211643      4.194786
  C     -11.003135     -0.879584      4.492489
  C     -12.060811      0.073333      5.003423
  C     -12.697653     -0.368002      6.305676
  C     -14.089161     -0.455943      6.433827
  C     -14.675853     -0.850919      7.639596
  C     -13.873724     -1.176812      8.734199
  C     -12.482563     -1.099879      8.615373
  C     -11.902044     -0.692746      7.414607
  C      -9.678108     -0.466949      4.309318
  C      -8.705955     -1.355085      3.845287
  C      -3.307831     -5.793200      7.479472
  C      -2.699715     -4.724153      6.561000
  C      -1.302317     -4.228896      7.047326
  C      -0.158374     -5.201968      6.936257
  C      -0.020009     -6.293301      7.807183
  C       1.026482     -7.205001      7.656983
  C       1.985149     -7.047379      6.649974
  C       3.134143     -8.011199      6.511099
  C       4.476271     -7.500714      7.010787
  C       5.621298     -8.284613      6.794333
  C       6.889547     -7.821828      7.142024
  C       7.039820     -6.555376      7.717631
  C       5.911627     -5.762339      7.927175
  C       4.644052     -6.224130      7.557976
  C       1.862840     -5.947125      5.791543
  C       0.813769     -5.042440      5.937315
  H      -4.329773     -1.983517      0.028161
  H      -2.574867     -2.037709     -0.271602
  H      -3.333058     -0.531229      0.278071
  H      -3.902793     -1.483152      2.445278
  H      -1.649381     -0.422865      2.074045
  H      -1.841750     -1.488255      3.492633
  H      -0.836153     -3.723379      3.567338
  H       1.114737     -5.106295      2.928236
  H       3.429026     -4.183137      0.088205
  H       2.531683     -5.667023      0.397914
  H       3.905068     -3.004806      2.722014
  H       5.451074     -3.530824      4.592232
  H       6.161523     -5.882559      5.008109
  H       5.341605     -7.697268      3.514918
  H       3.825921     -7.162073      1.618414
  H       1.969351     -2.408841     -0.310778
  H       0.009140     -1.026011      0.322222
  H      -7.207120     -5.298282      6.118097
  H      -8.682124     -4.371397      5.720600
  H      -8.306792     -5.857719      4.830582
  H      -6.685311     -3.243920      4.790894
  H      -7.278543     -3.150966      2.389227
  H      -8.407957     -4.507340      2.597272
  H     -10.630074     -4.130763      3.506362
  H     -12.352238     -2.557844      4.335751
  H     -11.605604      1.067995      5.139597
  H     -12.854443      0.194091      4.247406
  H     -14.719513     -0.224283      5.571940
  H     -15.762870     -0.915866      7.718416
  H     -14.328499     -1.487827      9.676488
  H     -11.847065     -1.358746      9.464411
  H     -10.813825     -0.642289      7.325260
  H      -9.405177      0.568806      4.530108
  H      -7.678541     -1.007820      3.706176
  H      -4.336648     -6.010222      7.156702
  H      -2.742945     -6.735578      7.456908
  H      -3.336170     -5.445160      8.522828
  H      -3.344684     -3.828466      6.661367
  H      -1.055292     -3.324363      6.471139
  H      -1.423178     -3.918704      8.099535
  H      -0.726131     -6.420794      8.630925
  H       1.117813     -8.041993      8.355129
  H       3.247843     -8.315675      5.457246
  H       2.900149     -8.935175      7.066628
  H       5.513618     -9.263137      6.318210
  H       7.765655     -8.445276      6.953292
  H       8.030032     -6.191711      7.997204
  H       6.016162     -4.765906      8.361123
  H       3.773466     -5.582463      7.699972
  H       2.585722     -5.814651      4.980730
  H       0.725354     -4.208393      5.238158
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.999973420582
  N      -3.295131     -3.435109      2.136579
  C      -2.938359     -4.380780      1.067627
  C      -2.675277     -5.748821      1.675656
  N      -3.666737     -6.032638      2.756239
  C      -4.987194     -6.469359      2.203938
  C      -6.097504     -6.175154      3.211169
  N      -5.866901     -4.841711      3.789319
  Mo     -3.987130     -4.233956      3.819234
  N      -2.761575     -5.074554      5.145275
  C      -2.156844     -6.329158      4.694656
  C      -3.124178     -7.020412      3.737723
  H      -1.948798     -7.028486      5.521995
  H      -1.178688     -6.162730      4.205246
  H      -3.977225     -7.410347      4.309486
  H      -2.649808     -7.858442      3.194366
  H      -7.056796     -6.245473      2.664980
  H      -6.120932     -6.960906      3.992411
  H      -5.152226     -5.892811      1.283830
  H      -4.946840     -7.545108      1.952600
  H      -2.025322     -4.074645      0.527418
  H      -3.738416     -4.447210      0.301269
  H      -1.686051     -5.753839      2.148732
  H      -2.706928     -6.547012      0.911158
  C      -3.355467     -1.624352      0.385782
  C      -3.130375     -2.010826      1.851578
  C      -1.766336     -1.471923      2.392437
  C      -0.566678     -2.278654      1.985970
  C      -0.228499     -3.437047      2.706400
  C       0.860613     -4.223639      2.337142
  C       1.659458     -3.876852      1.237702
  C       2.859074     -4.722468      0.864294
  C       3.775675     -5.044670      2.025187
  C       4.236574     -4.033736      2.882060
  C       5.097163     -4.330581      3.939033
  C       5.507167     -5.647393      4.168737
  C       5.040035     -6.663742      3.334666
  C       4.186224     -6.361189      2.269607
  C       1.335903     -2.716235      0.525462
  C       0.238715     -1.930836      0.892354
  C      -7.859426     -4.966320      5.297479
  C      -7.059601     -4.150251      4.277624
  C      -7.951739     -3.644652      3.108271
  C      -9.023644     -2.688313      3.549821
  C     -10.354038     -3.097414      3.732138
  C     -11.324913     -2.211619      4.195621
  C     -11.002713     -0.879521      4.493151
  C     -12.060147      0.073532      5.004328
  C     -12.696638     -0.367647      6.306808
  C     -14.088114     -0.455539      6.435330
  C     -14.674463     -0.850440      7.641277
  C     -13.872050     -1.176349      8.735686
  C     -12.480904     -1.100039      8.616291
  C     -11.900728     -0.692351      7.415538
  C      -9.677721     -0.466987      4.309523
  C      -8.705761     -1.355209      3.845241
  C      -3.306317     -5.793376      7.478247
  C      -2.698112     -4.724162      6.559911
  C      -1.300390     -4.229263      7.045268
  C      -0.157470     -5.203630      6.933337
  C      -0.020394     -6.295363      7.803919
  C       1.024960     -7.208197      7.653508
  C       1.984613     -7.050177      6.647663
  C       3.134522     -8.013269      6.510330
  C       4.475381     -7.501221      7.012147
  C       5.621942     -8.283230      6.797462
  C       6.888658     -7.818144      7.148121
  C       7.035966     -6.551490      7.723753
  C       5.906088     -5.760001      7.930639
  C       4.640058     -6.223985      7.558906
  C       1.864485     -5.948542      5.791058
  C       0.815362     -5.043704      5.934965
  H      -4.331354     -1.984331      0.029253
  H      -2.577217     -2.035872     -0.272803
  H      -3.335718     -0.530162      0.278843
  H      -3.902580     -1.482779      2.444850
  H      -1.649561     -0.422841      2.075006
  H      -1.842823     -1.487116      3.491755
  H      -0.836099     -3.722654      3.568468
  H       1.113104     -5.108193      2.926850
  H       3.428646     -4.184163      0.088146
  H       2.531361     -5.667327      0.399004
  H       3.906095     -3.004783      2.721694
  H       5.450569     -3.531004      4.593126
  H       6.160860     -5.882665      5.009208
  H       5.342146     -7.697287      3.515188
  H       3.824366     -7.162528      1.620190
  H       1.966809     -2.412039     -0.313849
  H       0.010993     -1.025052      0.324351
  H      -7.205957     -5.297872      6.117631
  H      -8.681206     -4.371482      5.720860
  H      -8.306084     -5.858175      4.830835
  H      -6.684618     -3.244287      4.790436
  H      -7.279048     -3.151061      2.388674
  H      -8.408376     -4.507494      2.597485
  H     -10.630084     -4.130833      3.507171
  H     -12.351912     -2.557774      4.336920
  H     -11.604812      1.068303      5.140414
  H     -12.854042      0.194335      4.248582
  H     -14.718687     -0.224793      5.573218
  H     -15.761487     -0.914230      7.720774
  H     -14.326541     -1.487839      9.677875
  H     -11.845199     -1.356918      9.465842
  H     -10.812755     -0.641367      7.326082
  H      -9.404611      0.568731      4.530178
  H      -7.678363     -1.007940      3.705946
  H      -4.335515     -6.009735      7.156526
  H      -2.740897     -6.735410      7.456243
  H      -3.333302     -5.445043      8.521613
  H      -3.342407     -3.827925      6.659897
  H      -1.052817     -3.325033      6.468936
  H      -1.419862     -3.920175      8.097962
  H      -0.725859     -6.421288      8.628419
  H       1.115426     -8.045188      8.351731
  H       3.250389     -8.316427      5.456364
  H       2.900538     -8.938087      7.064250
  H       5.517565     -9.261971      6.321131
  H       7.766309     -8.439964      6.960968
  H       8.025261     -6.186151      8.004434
  H       6.008676     -4.762907      8.363517
  H       3.768762     -5.582643      7.697574
  H       2.590144     -5.815324      4.982075
  H       0.728641     -4.209307      5.236021
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.999981502921
  N      -3.295209     -3.434971      2.135824
  C      -2.939784     -4.379978      1.066423
  C      -2.676269     -5.748132      1.674419
  N      -3.667442     -6.032457      2.755331
  C      -4.987569     -6.469440      2.203558
  C      -6.097668     -6.175095      3.210925
  N      -5.866843     -4.841852      3.788941
  Mo     -3.986924     -4.233868      3.818803
  N      -2.761181     -5.074548      5.144863
  C      -2.156907     -6.329006      4.693767
  C      -3.124327     -7.020379      3.736814
  H      -1.948339     -7.028098      5.521168
  H      -1.179223     -6.161597      4.203715
  H      -3.977020     -7.411329      4.308364
  H      -2.649173     -7.857762      3.193183
  H      -7.057449     -6.245643      2.665569
  H      -6.121492     -6.960760      3.992359
  H      -5.151662     -5.893340      1.282981
  H      -4.947796     -7.545423      1.953135
  H      -2.026533     -4.073995      0.526394
  H      -3.739692     -4.446974      0.299937
  H      -1.687001     -5.753816      2.147688
  H      -2.708771     -6.545394      0.908960
  C      -3.356440     -1.623221      0.386302
  C      -3.130403     -2.010656      1.851831
  C      -1.766136     -1.472192      2.392611
  C      -0.566810     -2.278926      1.986510
  C      -0.228660     -3.437145      2.707070
  C       0.860361     -4.223934      2.337888
  C       1.659263     -3.877256      1.238512
  C       2.858599     -4.723227      0.864733
  C       3.775256     -5.045772      2.025330
  C       4.236421     -4.034860      2.882145
  C       5.097184     -4.331712      3.938987
  C       5.507330     -5.648497      4.168444
  C       5.040343     -6.664751      3.334151
  C       4.186277     -6.362172      2.269275
  C       1.335816     -2.716825      0.525768
  C       0.238511     -1.931568      0.892595
  C      -7.859266     -4.966430      5.297249
  C      -7.059600     -4.150314      4.277332
  C      -7.951921     -3.644662      3.108148
  C      -9.023778     -2.688319      3.549805
  C     -10.354142     -3.097411      3.732326
  C     -11.324964     -2.211638      4.195900
  C     -11.002734     -0.879513      4.493374
  C     -12.060075      0.073591      5.004651
  C     -12.696427     -0.367536      6.307216
  C     -14.087894     -0.455398      6.435885
  C     -14.674100     -0.850383      7.641862
  C     -13.871580     -1.176479      8.736149
  C     -12.480439     -1.100402      8.616544
  C     -11.900395     -0.692194      7.415880
  C      -9.677750     -0.467008      4.309567
  C      -8.705860     -1.355261      3.845183
  C      -3.305453     -5.793291      7.477860
  C      -2.697299     -4.723999      6.559474
  C      -1.299349     -4.229246      7.043910
  C      -0.156800     -5.204199      6.931588
  C      -0.020174     -6.295795      7.802341
  C       1.024692     -7.209041      7.651886
  C       1.984896     -7.050959      6.646656
  C       3.135265     -8.013728      6.510105
  C       4.475423     -7.500850      7.013032
  C       5.622508     -8.282247      6.799313
  C       6.888662     -7.816188      7.151039
  C       7.034729     -6.549702      7.727197
  C       5.904137     -5.758856      7.933039
  C       4.638750     -6.223485      7.559862
  C       1.865667     -5.948896      5.790621
  C       0.816204     -5.044261      5.933289
  H      -4.332132     -1.984385      0.030514
  H      -2.578398     -2.034126     -0.272962
  H      -3.337181     -0.529007      0.280208
  H      -3.902221     -1.482245      2.445175
  H      -1.648501     -0.422652      2.076700
  H      -1.843206     -1.486307      3.491943
  H      -0.836471     -3.723030      3.568891
  H       1.111559     -5.109816      2.926162
  H       3.428077     -4.185248      0.088294
  H       2.530778     -5.668033      0.399365
  H       3.905934     -3.005905      2.721830
  H       5.449971     -3.532239      4.593542
  H       6.160904     -5.883894      5.008979
  H       5.343014     -7.698226      3.514102
  H       3.823713     -7.163638      1.620409
  H       1.965298     -2.414054     -0.315091
  H       0.011799     -1.024769      0.325776
  H      -7.205331     -5.297560      6.117213
  H      -8.680813     -4.371383      5.720785
  H      -8.305894     -5.858490      4.831019
  H      -6.684423     -3.244453      4.790148
  H      -7.279518     -3.151018      2.388339
  H      -8.408760     -4.507490      2.597531
  H     -10.630288     -4.130825      3.507457
  H     -12.351952     -2.557808      4.337324
  H     -11.604678      1.068409      5.140761
  H     -12.854105      0.194441      4.249016
  H     -14.718529     -0.225108      5.573697
  H     -15.761128     -0.913844      7.721594
  H     -14.325953     -1.488057      9.678372
  H     -11.844652     -1.357128      9.466073
  H     -10.812396     -0.640849      7.326401
  H      -9.404591      0.568577      4.530164
  H      -7.678493     -1.007983      3.705852
  H      -4.334922     -6.009209      7.156941
  H      -2.739543     -6.735016      7.456278
  H      -3.331512     -5.444761      8.521214
  H      -3.341254     -3.827413      6.658842
  H      -1.051818     -3.325392      6.467037
  H      -1.417816     -3.920496      8.096803
  H      -0.725249     -6.421026      8.627052
  H       1.114906     -8.045685      8.350325
  H       3.252098     -8.316223      5.456099
  H       2.901259     -8.938934      7.063200
  H       5.519753     -9.260787      6.322278
  H       7.766948     -8.437236      6.964234
  H       8.023563     -6.184138      8.009192
  H       6.005743     -4.761743      8.366064
  H       3.767234     -5.582140      7.696902
  H       2.592687     -5.815107      4.982493
  H       0.730920     -4.209627      5.234449
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.000640623799
  N      -3.294167     -3.413078      2.129348
  C      -2.940447     -4.345983      1.052773
  C      -2.681249     -5.720862      1.649933
  N      -3.669180     -6.015316      2.730788
  C      -4.991330     -6.451079      2.178598
  C      -6.100929     -6.160072      3.185351
  N      -5.871121     -4.829916      3.768776
  Mo     -3.991424     -4.222783      3.804531
  N      -2.767384     -5.069763      5.127015
  C      -2.158817     -6.320160      4.669916
  C      -3.123155     -7.008136      3.706179
  H      -1.948671     -7.022423      5.494417
  H      -1.182160     -6.145024      4.180809
  H      -3.975979     -7.403157      4.274731
  H      -2.646620     -7.841585      3.157821
  H      -7.062468     -6.229051      2.642936
  H      -6.125486     -6.949546      3.963082
  H      -5.160531     -5.866037      1.264405
  H      -4.952881     -7.523381      1.912810
  H      -2.024153     -4.037965      0.519317
  H      -3.739858     -4.402766      0.284832
  H      -1.692030     -5.728599      2.123212
  H      -2.711199     -6.513142      0.879268
  C      -3.339398     -1.583342      0.397527
  C      -3.115716     -1.986994      1.859045
  C      -1.744262     -1.467252      2.401981
  C      -0.554978     -2.284515      1.986114
  C      -0.227917     -3.450683      2.698387
  C       0.844857     -4.252184      2.315541
  C       1.641950     -3.912336      1.212615
  C       2.814510     -4.783671      0.812147
  C       3.737477     -5.148275      1.955762
  C       4.249463     -4.159704      2.809750
  C       5.119478     -4.493098      3.847975
  C       5.491054     -5.824433      4.058766
  C       4.978384     -6.817691      3.223652
  C       4.109257     -6.479668      2.181836
  C       1.329457     -2.742434      0.510316
  C       0.246296     -1.943176      0.888625
  C      -7.862461     -4.965410      5.277693
  C      -7.063340     -4.142229      4.262494
  C      -7.957932     -3.629265      3.097899
  C      -9.029690     -2.677384      3.549024
  C     -10.358963     -3.089470      3.732371
  C     -11.329263     -2.208828      4.206714
  C     -11.007534     -0.878785      4.513999
  C     -12.063845      0.068080      5.038821
  C     -12.694370     -0.386709      6.339505
  C     -14.085134     -0.478077      6.473135
  C     -14.665827     -0.887273      7.677084
  C     -13.858454     -1.215577      8.767136
  C     -12.467889     -1.132495      8.643808
  C     -11.893184     -0.723061      7.440983
  C      -9.683906     -0.462833      4.328454
  C      -8.712484     -1.346019      3.853723
  C      -3.305200     -5.810859      7.453543
  C      -2.707369     -4.727966      6.544439
  C      -1.314294     -4.223820      7.032637
  C      -0.158286     -5.181192      6.909722
  C      -0.003000     -6.277707      7.771291
  C       1.063253     -7.166541      7.619766
  C       2.022991     -6.982933      6.617142
  C       3.197548     -7.915904      6.480676
  C       4.514547     -7.396811      7.037592
  C       5.680307     -8.154743      6.841727
  C       6.917162     -7.707052      7.303696
  C       7.012874     -6.485360      7.979030
  C       5.860139     -5.727863      8.187553
  C       4.623112     -6.178009      7.715803
  C       1.882954     -5.876950      5.767210
  C       0.812964     -4.996294      5.913742
  H      -4.319396     -1.930561      0.039513
  H      -2.565776     -1.994824     -0.266555
  H      -3.310613     -0.488130      0.302515
  H      -3.879551     -1.456990      2.459691
  H      -1.615934     -0.416959      2.093229
  H      -1.818123     -1.490404      3.500926
  H      -0.838948     -3.734117      3.558726
  H       1.084878     -5.145526      2.897357
  H       3.389174     -4.255549      0.032487
  H       2.452328     -5.713581      0.343376
  H       3.951798     -3.118999      2.661787
  H       5.508505     -3.710888      4.502831
  H       6.157211     -6.087250      4.881107
  H       5.251798     -7.861775      3.388828
  H       3.710308     -7.262870      1.531972
  H       1.951680     -2.447282     -0.338661
  H       0.025074     -1.033332      0.324624
  H      -7.207415     -5.301747      6.094590
  H      -8.683057     -4.372755      5.706356
  H      -8.309458     -5.854568      4.806241
  H      -6.687541     -3.240070      4.781382
  H      -7.286740     -3.129940      2.380876
  H      -8.414611     -4.488823      2.581576
  H     -10.634028     -4.121605      3.500509
  H     -12.355008     -2.557911      4.349873
  H     -11.609084      1.062009      5.182085
  H     -12.860301      0.195208      4.287767
  H     -14.720420     -0.230320      5.618995
  H     -15.752391     -0.953292      7.760577
  H     -14.308464     -1.535589      9.708504
  H     -11.828262     -1.392749      9.489474
  H     -10.805880     -0.671322      7.346750
  H      -9.411330      0.570972      4.556625
  H      -7.686068     -0.996260      3.713434
  H      -4.332123     -6.034750      7.129910
  H      -2.729481     -6.746466      7.424318
  H      -3.335178     -5.471935      8.499851
  H      -3.360914     -3.838963      6.649392
  H      -1.080759     -3.312807      6.461082
  H      -1.433959     -3.922363      8.087496
  H      -0.716936     -6.433030      8.582697
  H       1.163890     -8.010695      8.307171
  H       3.350731     -8.168413      5.418229
  H       2.966112     -8.868691      6.986706
  H       5.614281     -9.105453      6.305536
  H       7.811736     -8.308242      7.129803
  H       7.979276     -6.131665      8.342258
  H       5.920682     -4.772265      8.712121
  H       3.731418     -5.569845      7.873276
  H       2.624149     -5.702420      4.982581
  H       0.726621     -4.143322      5.237449
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.999296359748
  N      -3.288545     -3.442329      2.105262
  C      -2.928469     -4.400578      1.059657
  C      -2.652406     -5.753820      1.701698
  N      -3.631811     -6.026942      2.796678
  C      -4.952606     -6.494470      2.265876
  C      -6.060236     -6.180240      3.265122
  N      -5.842620     -4.831026      3.803920
  Mo     -3.969600     -4.201902      3.811187
  N      -2.733631     -4.991020      5.158314
  C      -2.118370     -6.253931      4.745608
  C      -3.075055     -6.982535      3.803709
  H      -1.900972     -6.922595      5.595603
  H      -1.145525     -6.083804      4.247216
  H      -3.924777     -7.365961      4.384690
  H      -2.590280     -7.828641      3.283041
  H      -7.026856     -6.277919      2.736119
  H      -6.076180     -6.944717      4.068408
  H      -5.133853     -5.935219      1.337483
  H      -4.907771     -7.572054      2.024240
  H      -2.014571     -4.100617      0.517541
  H      -3.728625     -4.493796      0.295914
  H      -1.660714     -5.733398      2.171823
  H      -2.673965     -6.570062      0.956118
  C      -3.412946     -1.686268      0.303754
  C      -3.153214     -2.023072      1.776593
  C      -1.790142     -1.437622      2.271969
  C      -0.582615     -2.232039      1.869244
  C      -0.195040     -3.343271      2.635608
  C       0.900712     -4.120974      2.272722
  C       1.662457     -3.811828      1.137294
  C       2.863857     -4.654409      0.765172
  C       3.835046     -4.877041      1.905777
  C       4.326004     -3.789852      2.644843
  C       5.239375     -3.982958      3.681199
  C       5.680044     -5.270105      4.002394
  C       5.194966     -6.360116      3.278106
  C       4.276273     -6.163270      2.242009
  C       1.281566     -2.702038      0.373364
  C       0.175523     -1.925899      0.732512
  C      -7.821585     -4.944952      5.331068
  C      -7.039167     -4.142936      4.285637
  C      -7.950098     -3.675707      3.114041
  C      -9.031618     -2.727363      3.548529
  C     -10.352791     -3.153734      3.755570
  C     -11.331469     -2.275727      4.217189
  C     -11.026382     -0.933666      4.487338
  C     -12.091002      0.010039      5.001031
  C     -12.701858     -0.423960      6.318066
  C     -14.089635     -0.533167      6.468113
  C     -14.652076     -0.925643      7.686200
  C     -13.829224     -1.210646      8.776874
  C     -12.441361     -1.105986      8.638492
  C     -11.884715     -0.724750      7.418060
  C      -9.711179     -0.503068      4.277091
  C      -8.731404     -1.383775      3.815204
  C      -3.298172     -5.636319      7.505270
  C      -2.671037     -4.598362      6.563851
  C      -1.263333     -4.124197      7.036925
  C      -0.149675     -5.134168      6.951230
  C      -0.042246     -6.202715      7.854014
  C       0.964995     -7.160609      7.718913
  C       1.903105     -7.086011      6.681123
  C       2.996006     -8.112983      6.539919
  C       4.366841     -7.693307      7.048106
  C       5.455397     -8.558650      6.855836
  C       6.727493     -8.228675      7.321334
  C       6.935296     -7.022046      7.997975
  C       5.855136     -6.166525      8.216941
  C       4.579935     -6.505011      7.754667
  C       1.820859     -5.999248      5.797363
  C       0.815275     -5.043017      5.936273
  H      -4.387018     -2.079600     -0.021316
  H      -2.637420     -2.100019     -0.356778
  H      -3.421568     -0.595343      0.165176
  H      -3.920924     -1.489693      2.367276
  H      -1.701799     -0.397400      1.917965
  H      -1.844198     -1.412030      3.371642
  H      -0.781463     -3.602783      3.520146
  H       1.184651     -4.975169      2.892397
  H       3.390612     -4.170649     -0.074777
  H       2.529661     -5.635817      0.390339
  H       3.976327     -2.782265      2.408360
  H       5.604072     -3.125473      4.250022
  H       6.384151     -5.422967      4.821077
  H       5.524825     -7.370385      3.529062
  H       3.896133     -7.021347      1.681610
  H       1.865461     -2.436105     -0.511701
  H      -0.094396     -1.057984      0.125325
  H      -7.154998     -5.247951      6.151710
  H      -8.644198     -4.347854      5.749433
  H      -8.261580     -5.853501      4.891280
  H      -6.669490     -3.222189      4.775336
  H      -7.291807     -3.187387      2.377798
  H      -8.398498     -4.555843      2.625895
  H     -10.614263     -4.195610      3.553615
  H     -12.350084     -2.636619      4.380663
  H     -11.649355      1.013566      5.116076
  H     -12.895901      0.108264      4.255555
  H     -14.737923     -0.304834      5.618039
  H     -15.736583     -1.006341      7.782191
  H     -14.264826     -1.515875      9.729731
  H     -11.789578     -1.332483      9.484678
  H     -10.799474     -0.660555      7.310870
  H      -9.451889      0.539377      4.476102
  H      -7.711769     -1.022628      3.655516
  H      -4.330015     -5.844106      7.187328
  H      -2.744000     -6.585234      7.509400
  H      -3.319441     -5.263323      8.540103
  H      -3.302213     -3.689805      6.633123
  H      -0.997702     -3.249079      6.424633
  H      -1.368237     -3.774792      8.078371
  H      -0.760822     -6.295107      8.669610
  H       1.018144     -7.990287      8.427462
  H       3.104189     -8.384637      5.476677
  H       2.698458     -9.038387      7.061409
  H       5.299810     -9.505023      6.330767
  H       7.561851     -8.912146      7.152056
  H       7.931025     -6.757796      8.357926
  H       6.000785     -5.227574      8.754457
  H       3.743075     -5.827638      7.931188
  H       2.568564     -5.883898      5.009462
  H       0.784902     -4.196204      5.248226
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.986556301365
  N      -3.270387     -3.461802      2.126512
  C      -2.906349     -4.433103      1.098532
  C      -2.631580     -5.777615      1.761097
  N      -3.613715     -6.036624      2.856576
  C      -4.932829     -6.517917      2.329561
  C      -6.042778     -6.187012      3.317496
  N      -5.831052     -4.828987      3.833979
  Mo     -3.960050     -4.193892      3.841063
  N      -2.728721     -4.958991      5.206559
  C      -2.107433     -6.225265      4.813436
  C      -3.057677     -6.973221      3.880904
  H      -1.888381     -6.877581      5.675403
  H      -1.136014     -6.054506      4.312559
  H      -3.909026     -7.350930      4.463488
  H      -2.567756     -7.825569      3.375553
  H      -7.008717     -6.296123      2.789251
  H      -6.063130     -6.938317      4.133683
  H      -5.112479     -5.972872      1.391945
  H      -4.883706     -7.597688      2.100389
  H      -1.987389     -4.142234      0.559491
  H      -3.700346     -4.538179      0.329683
  H      -1.641669     -5.749360      2.234945
  H      -2.650051     -6.603257      1.025832
  C      -3.339806     -1.722615      0.303697
  C      -3.112338     -2.047779      1.784841
  C      -1.753753     -1.478854      2.306017
  C      -0.549860     -2.304579      1.958844
  C      -0.231783     -3.425468      2.743391
  C       0.866039     -4.225291      2.440877
  C       1.708564     -3.921976      1.364113
  C       2.930270     -4.771936      1.093983
  C       3.787699     -4.993845      2.323474
  C       4.213240     -3.900657      3.093967
  C       4.998395     -4.087498      4.231331
  C       5.375131     -5.375368      4.623493
  C       4.961219     -6.470968      3.863629
  C       4.169152     -6.280019      2.726405
  C       1.393200     -2.808158      0.576567
  C       0.276686     -2.016849      0.865232
  C      -7.816703     -4.924437      5.353971
  C      -7.031813     -4.136966      4.299060
  C      -7.939844     -3.692353      3.116082
  C      -9.028346     -2.743336      3.531055
  C     -10.348324     -3.173740      3.736990
  C     -11.334156     -2.294322      4.180395
  C     -11.037529     -0.946988      4.433057
  C     -12.110057     -0.001709      4.927235
  C     -12.728337     -0.422191      6.245124
  C     -14.116528     -0.537102      6.386334
  C     -14.685793     -0.919958      7.604492
  C     -13.869806     -1.185541      8.705232
  C     -12.481421     -1.074698      8.576161
  C     -11.917512     -0.706016      7.354793
  C      -9.723321     -0.512453      4.223944
  C      -8.736574     -1.394511      3.779818
  C      -3.264346     -5.586067      7.565434
  C      -2.664443     -4.546847      6.607350
  C      -1.256101     -4.048239      7.056554
  C      -0.126483     -5.032296      6.904542
  C       0.044617     -6.120833      7.773119
  C       1.048146     -7.066834      7.550874
  C       1.906682     -6.967883      6.447743
  C       2.976213     -7.996822      6.192112
  C       4.389646     -7.593598      6.575737
  C       5.452583     -8.454797      6.262153
  C       6.761652     -8.141113      6.624703
  C       7.034476     -6.950147      7.305800
  C       5.982135     -6.097239      7.640216
  C       4.668034     -6.426650      7.294431
  C       1.772807     -5.851453      5.609050
  C       0.780575     -4.900240      5.843064
  H      -4.309779     -2.113629     -0.036209
  H      -2.556290     -2.152141     -0.337216
  H      -3.336073     -0.633379      0.153285
  H      -3.884564     -1.497351      2.353894
  H      -1.634814     -0.443707      1.946181
  H      -1.841660     -1.434528      3.402988
  H      -0.878676     -3.674224      3.587941
  H       1.087461     -5.097642      3.060258
  H       3.534471     -4.300044      0.301019
  H       2.618955     -5.753297      0.699378
  H       3.907033     -2.892765      2.804249
  H       5.306178     -3.225163      4.825798
  H       5.978796     -5.523682      5.520105
  H       5.242461     -7.481512      4.167519
  H       3.832051     -7.142653      2.145956
  H       2.032255     -2.553489     -0.273380
  H       0.068688     -1.135143      0.253520
  H      -7.152461     -5.210510      6.182782
  H      -8.641251     -4.322398      5.761159
  H      -8.251317     -5.842011      4.928221
  H      -6.666110     -3.208130      4.776198
  H      -7.280539     -3.211946      2.375231
  H      -8.381396     -4.582304      2.639715
  H     -10.602593     -4.220029      3.548258
  H     -12.351688     -2.658171      4.343404
  H     -11.674231      1.005660      5.032103
  H     -12.909807      0.083090      4.174712
  H     -14.760048     -0.318877      5.529789
  H     -15.770629     -1.002950      7.694089
  H     -14.310776     -1.487013      9.656680
  H     -11.835279     -1.278566      9.432500
  H     -10.832366     -0.637282      7.254939
  H      -9.470335      0.534550      4.409380
  H      -7.718205     -1.030307      3.620413
  H      -4.296600     -5.813107      7.262622
  H      -2.693549     -6.524894      7.574036
  H      -3.279341     -5.202986      8.597056
  H      -3.308806     -3.647605      6.674284
  H      -1.027718     -3.157988      6.451052
  H      -1.332970     -3.720192      8.107220
  H      -0.626213     -6.243439      8.625461
  H       1.146042     -7.918868      8.228800
  H       2.988592     -8.234774      5.115522
  H       2.716206     -8.935017      6.710756
  H       5.246953     -9.388773      5.732002
  H       7.574664     -8.823182      6.367354
  H       8.060571     -6.693470      7.575332
  H       6.180387     -5.170994      8.183211
  H       3.852359     -5.753772      7.563994
  H       2.477941     -5.707262      4.786243
  H       0.711070     -4.025594      5.194315
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6401.999583019664
  N      -3.300506     -3.433953      2.080253
  C      -2.946077     -4.392354      1.032476
  C      -2.660462     -5.746517      1.670767
  N      -3.630499     -6.022260      2.773605
  C      -4.954963     -6.491833      2.253957
  C      -6.053493     -6.178509      3.262682
  N      -5.833216     -4.828881      3.799242
  Mo     -3.961070     -4.196642      3.791832
  N      -2.713877     -4.986603      5.128343
  C      -2.104664     -6.251542      4.711879
  C      -3.067993     -6.977987      3.777097
  H      -1.880851     -6.919017      5.560794
  H      -1.137283     -6.081553      4.203859
  H      -3.915534     -7.360642      4.362058
  H      -2.586961     -7.824581      3.253809
  H      -7.025016     -6.278010      2.742847
  H      -6.063357     -6.943317      4.066413
  H      -5.144342     -5.931538      1.327396
  H      -4.910056     -7.568369      2.008817
  H      -2.036597     -4.090726      0.483110
  H      -3.750891     -4.489711      0.273979
  H      -1.664502     -5.725537      2.131835
  H      -2.688486     -6.560844      0.923294
  C      -3.427667     -1.672212      0.285451
  C      -3.166076     -2.012951      1.757594
  C      -1.805638     -1.425611      2.254093
  C      -0.600847     -2.227338      1.862263
  C      -0.229242     -3.343013      2.630858
  C       0.866370     -4.125271      2.278800
  C       1.645189     -3.814078      1.154213
  C       2.853189     -4.651799      0.795768
  C       3.804191     -4.889472      1.948539
  C       4.286097     -3.813306      2.708972
  C       5.164984     -4.025614      3.770786
  C       5.579528     -5.321250      4.093959
  C       5.106689     -6.399205      3.344389
  C       4.222165     -6.182830      2.284246
  C       1.279798     -2.700305      0.389141
  C       0.171896     -1.921998      0.735235
  C      -7.801002     -4.944476      5.341684
  C      -7.027193     -4.142390      4.289748
  C      -7.945299     -3.678367      3.122391
  C      -9.027952     -2.732217      3.559014
  C     -10.347871     -3.161176      3.768949
  C     -11.327889     -2.284333      4.230104
  C     -11.025361     -0.941142      4.497339
  C     -12.091750      0.001650      5.009187
  C     -12.703730     -0.431865      6.325769
  C     -14.091520     -0.543226      6.473703
  C     -14.655129     -0.937434      7.690719
  C     -13.833603     -1.220616      8.782832
  C     -12.445720     -1.113787      8.646643
  C     -11.887722     -0.730803      7.427271
  C      -9.711199     -0.508248      4.285097
  C      -8.730254     -1.387639      3.823119
  C      -3.265516     -5.603509      7.488001
  C      -2.639770     -4.580825      6.528815
  C      -1.227498     -4.105318      6.992654
  C      -0.106163     -5.109875      6.908114
  C       0.002815     -6.163141      7.828579
  C       1.003937     -7.127707      7.706960
  C       1.934912     -7.077803      6.663309
  C       3.017719     -8.117187      6.538282
  C       4.389481     -7.700069      7.044897
  C       5.477377     -8.567531      6.859481
  C       6.746690     -8.240121      7.334693
  C       6.953581     -7.031365      8.007692
  C       5.875232     -6.170416      8.213776
  C       4.601212     -6.509070      7.747483
  C       1.858792     -6.002417      5.765468
  C       0.858657     -5.037727      5.889450
  H      -4.398847     -2.071849     -0.040566
  H      -2.650734     -2.080802     -0.376658
  H      -3.442593     -0.581183      0.149905
  H      -3.935489     -1.481780      2.349483
  H      -1.715358     -0.386743      1.896418
  H      -1.862681     -1.391473      3.353727
  H      -0.829549     -3.602255      3.506192
  H       1.132542     -4.986205      2.897050
  H       3.393943     -4.162029     -0.031122
  H       2.523319     -5.630110      0.408293
  H       3.953294     -2.800157      2.471567
  H       5.520528     -3.177289      4.358900
  H       6.258116     -5.489899      4.930665
  H       5.417223     -7.414909      3.595538
  H       3.843592     -7.032002      1.709431
  H       1.872596     -2.437277     -0.490873
  H      -0.080481     -1.045227      0.133177
  H      -7.127895     -5.244360      6.158364
  H      -8.620759     -4.347926      5.766238
  H      -8.241982     -5.854672      4.906695
  H      -6.655272     -3.220914      4.776207
  H      -7.291485     -3.188938      2.382802
  H      -8.393232     -4.560215      2.636964
  H     -10.607371     -4.203885      3.568487
  H     -12.345616     -2.646909      4.395011
  H     -11.651821      1.005982      5.123445
  H     -12.896199      0.098007      4.262366
  H     -14.738829     -0.314645      5.623168
  H     -15.739721     -1.018622      7.785407
  H     -14.270090     -1.531092      9.733675
  H     -11.795268     -1.332823      9.495734
  H     -10.802326     -0.664857      7.321794
  H      -9.453760      0.535858      4.481678
  H      -7.711826     -1.024395      3.660898
  H      -4.300537     -5.810405      7.180142
  H      -2.714857     -6.554217      7.501576
  H      -3.278099     -5.216699      8.518358
  H      -3.267470     -3.669642      6.587288
  H      -0.969346     -3.227453      6.380932
  H      -1.326647     -3.759662      8.035761
  H      -0.711732     -6.237460      8.650643
  H       1.055656     -7.945830      8.430359
  H       3.122477     -8.403024      5.477831
  H       2.712979     -9.032557      7.072161
  H       5.322895     -9.515775      6.337397
  H       7.579984     -8.927391      7.175387
  H       7.948617     -6.766823      8.369634
  H       6.021062     -5.228638      8.746587
  H       3.764980     -5.828572      7.915531
  H       2.609831     -5.903528      4.977316
  H       0.834042     -4.203153      5.185706
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.000415803245
  N      -3.302837     -3.411107      2.125857
  C      -2.948890     -4.344968      1.050477
  C      -2.677947     -5.718439      1.648872
  N      -3.655435     -6.015932      2.737637
  C      -4.981003     -6.455991      2.197883
  C      -6.081319     -6.168838      3.215108
  N      -5.852421     -4.836636      3.793259
  Mo     -3.975325     -4.220736      3.810049
  N      -2.734349     -5.060329      5.120850
  C      -2.131401     -6.314796      4.665987
  C      -3.102410     -7.005268      3.711989
  H      -1.914417     -7.011213      5.493312
  H      -1.160543     -6.140873      4.165710
  H      -3.952832     -7.397470      4.286469
  H      -2.629481     -7.840638      3.163717
  H      -7.048924     -6.244131      2.684172
  H      -6.097263     -6.957566      3.994873
  H      -5.162434     -5.866661      1.288024
  H      -4.940455     -7.525468      1.922785
  H      -2.035814     -4.035199      0.511924
  H      -3.751319     -4.410568      0.286200
  H      -1.684603     -5.718925      2.114050
  H      -2.708807     -6.512212      0.879815
  C      -3.398509     -1.582843      0.393387
  C      -3.148321     -1.983069      1.852063
  C      -1.778170     -1.443919      2.377893
  C      -0.584382     -2.246327      1.946513
  C      -0.236748     -3.412360      2.650910
  C       0.839640     -4.200107      2.251551
  C       1.619950     -3.847180      1.140326
  C       2.800102     -4.699721      0.726127
  C       3.728843     -5.062704      1.864855
  C       4.231361     -4.074397      2.724584
  C       5.089093     -4.408678      3.772610
  C       5.459038     -5.740598      3.983980
  C       4.959222     -6.732783      3.139703
  C       4.100838     -6.393677      2.090219
  C       1.287600     -2.677383      0.447537
  C       0.199172     -1.892556      0.840249
  C      -7.835295     -4.969958      5.315895
  C      -7.043923     -4.150768      4.291125
  C      -7.944103     -3.648428      3.125926
  C      -9.018909     -2.696843      3.570314
  C     -10.347712     -3.110684      3.753377
  C     -11.322093     -2.227920      4.215431
  C     -11.004852     -0.894086      4.510631
  C     -12.066578      0.056461      5.017953
  C     -12.708864     -0.387396      6.316459
  C     -14.100679     -0.479191      6.437491
  C     -14.692501     -0.880337      7.638720
  C     -13.895280     -1.199952      8.738703
  C     -12.503720     -1.115252      8.628442
  C     -11.917960     -0.712630      7.428685
  C      -9.681274     -0.476979      4.327385
  C      -8.705962     -1.362079      3.864424
  C      -3.264369     -5.758484      7.462581
  C      -2.655839     -4.699510      6.532138
  C      -1.251296     -4.207651      7.003552
  C      -0.106926     -5.182557      6.906760
  C       0.042232     -6.238437      7.819015
  C       1.088938     -7.153870      7.697487
  C       2.037018     -7.037646      6.674671
  C       3.187274     -8.003883      6.567445
  C       4.509330     -7.505479      7.128525
  C       5.669393     -8.269383      6.925054
  C       6.907201     -7.838624      7.400704
  C       7.008325     -6.630218      8.098345
  C       5.861837     -5.863325      8.307670
  C       4.623885     -6.295339      7.821027
  C       1.909789     -5.967373      5.778824
  C       0.857958     -5.060601      5.894730
  H      -4.375814     -1.949961      0.048081
  H      -2.626173     -1.979236     -0.281224
  H      -3.393457     -0.487407      0.298553
  H      -3.912308     -1.464458      2.463330
  H      -1.669767     -0.391681      2.068415
  H      -1.836478     -1.467191      3.478033
  H      -0.835790     -3.704026      3.517023
  H       1.096723     -5.090804      2.829960
  H       3.364656     -4.162598     -0.053816
  H       2.443011     -5.632179      0.257322
  H       3.933209     -3.033996      2.575122
  H       5.468218     -3.627238      4.434080
  H       6.117935     -6.005156      4.811939
  H       5.232774     -7.776540      3.304495
  H       3.707427     -7.175633      1.435586
  H       1.894493     -2.372739     -0.409167
  H      -0.037368     -0.982103      0.283493
  H      -7.174322     -5.298209      6.131561
  H      -8.654279     -4.376502      5.746338
  H      -8.281658     -5.863745      4.853155
  H      -6.668227     -3.244503      4.802674
  H      -7.275658     -3.151679      2.404576
  H      -8.397912     -4.513088      2.615753
  H     -10.619315     -4.145318      3.528656
  H     -12.347772     -2.577883      4.356700
  H     -11.614038      1.052159      5.155832
  H     -12.856333      0.176176      4.258027
  H     -14.728137     -0.236253      5.576413
  H     -15.779662     -0.949265      7.711475
  H     -14.353931     -1.517113      9.676965
  H     -11.872164     -1.365015      9.483179
  H     -10.829630     -0.661220      7.344174
  H      -9.412275      0.560179      4.545924
  H      -7.680237     -1.010671      3.723214
  H      -4.297965     -5.969243      7.151569
  H      -2.704406     -6.703901      7.441215
  H      -3.278549     -5.404661      8.504550
  H      -3.294721     -3.798982      6.624698
  H      -1.008287     -3.313609      6.408819
  H      -1.361187     -3.879085      8.051078
  H      -0.662329     -6.340202      8.647474
  H       1.183972     -7.965269      8.424594
  H       3.341610     -8.276476      5.509455
  H       2.928047     -8.940704      7.087569
  H       5.598332     -9.210196      6.372349
  H       7.797354     -8.446156      7.226115
  H       7.975851     -6.289393      8.470847
  H       5.928078     -4.915984      8.846489
  H       3.736042     -5.680605      7.977170
  H       2.647286     -5.842600      4.980396
  H       0.779588     -4.241094      5.177302
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.000702819109
  N      -3.304884     -3.421487      2.114328
  C      -2.952509     -4.359443      1.044412
  C      -2.679881     -5.729032      1.651580
  N      -3.654214     -6.021718      2.744279
  C      -4.980828     -6.466913      2.210371
  C      -6.079336     -6.174326      3.227077
  N      -5.851930     -4.838112      3.795126
  Mo     -3.975687     -4.219356      3.805080
  N      -2.731105     -5.047783      5.119188
  C      -2.125656     -6.303660      4.672350
  C      -3.096781     -7.003357      3.724185
  H      -1.905716     -6.992902      5.505124
  H      -1.156177     -6.129565      4.168882
  H      -3.945215     -7.393444      4.302786
  H      -2.622975     -7.841262      3.180597
  H      -7.048835     -6.255744      2.700518
  H      -6.092754     -6.957509      4.012392
  H      -5.165965     -5.881447      1.298747
  H      -4.940130     -7.537103      1.937802
  H      -2.039526     -4.052905      0.504046
  H      -3.755811     -4.430024      0.281506
  H      -1.685641     -5.724472      2.115414
  H      -2.709845     -6.527712      0.887562
  C      -3.407645     -1.610565      0.365528
  C      -3.155648     -1.995208      1.827758
  C      -1.787488     -1.444178      2.348530
  C      -0.587950     -2.245479      1.930610
  C      -0.232320     -3.395750      2.656067
  C       0.848512     -4.183742      2.270000
  C       1.627839     -3.846127      1.154365
  C       2.811417     -4.702400      0.757931
  C       3.728701     -5.050576      1.911554
  C       4.220543     -4.049198      2.762620
  C       5.067937     -4.366017      3.824521
  C       5.439432     -5.693620      4.058277
  C       4.952510     -6.698764      3.221381
  C       4.102064     -6.377355      2.159313
  C       1.287798     -2.691354      0.440284
  C       0.193944     -1.906506      0.818717
  C      -7.833185     -4.964327      5.320378
  C      -7.043512     -4.150384      4.290149
  C      -7.946989     -3.654974      3.124498
  C      -9.021203     -2.702340      3.567723
  C     -10.348680     -3.116909      3.758231
  C     -11.322042     -2.233477      4.221094
  C     -11.005028     -0.898064      4.509399
  C     -12.065262      0.052985      5.018882
  C     -12.701591     -0.388311      6.321164
  C     -14.092771     -0.480936      6.448746
  C     -14.678864     -0.880099      7.653477
  C     -13.876441     -1.195014      8.751063
  C     -12.485425     -1.108605      8.634599
  C     -11.905377     -0.710926      7.430397
  C      -9.682903     -0.479978      4.318052
  C      -8.708566     -1.365872      3.854650
  C      -3.246063     -5.739534      7.464714
  C      -2.647383     -4.679970      6.528823
  C      -1.240340     -4.187955      6.987633
  C      -0.102448     -5.168005      6.881914
  C       0.050894     -6.228844      7.787769
  C       1.094723     -7.146422      7.652272
  C       2.034076     -7.027900      6.620312
  C       3.183300     -7.993747      6.496541
  C       4.502521     -7.514978      7.081016
  C       5.666021     -8.264703      6.847532
  C       6.898281     -7.857448      7.357109
  C       6.989569     -6.688805      8.120539
  C       5.838553     -5.938858      8.363799
  C       4.605965     -6.347371      7.844731
  C       1.901104     -5.952855      5.730786
  C       0.852368     -5.044579      5.861729
  H      -4.383162     -1.986159      0.024194
  H      -2.633079     -2.009630     -0.305087
  H      -3.408416     -0.515994      0.260250
  H      -3.921048     -1.473948      2.433976
  H      -1.682510     -0.395200      2.026831
  H      -1.848346     -1.453662      3.448506
  H      -0.829946     -3.674784      3.527178
  H       1.111562     -5.063273      2.862437
  H       3.383084     -4.175935     -0.024349
  H       2.457150     -5.640478      0.298626
  H       3.921876     -3.011787      2.595049
  H       5.436466     -3.574343      4.479651
  H       6.090016     -5.944624      4.897179
  H       5.229250     -7.739276      3.401763
  H       3.719139     -7.169151      1.510334
  H       1.892775     -2.397658     -0.421574
  H      -0.049016     -1.008359      0.245044
  H      -7.170653     -5.287286      6.136832
  H      -8.651587     -4.368444      5.748669
  H      -8.279677     -5.861150      4.863598
  H      -6.667560     -3.241226      4.796365
  H      -7.280881     -3.161371      2.398817
  H      -8.401455     -4.522671      2.620086
  H     -10.619568     -4.153105      3.539958
  H     -12.346416     -2.584414      4.369334
  H     -11.612754      1.049349      5.152172
  H     -12.857913      0.170300      4.262144
  H     -14.724587     -0.238495      5.590518
  H     -15.765605     -0.949952      7.731214
  H     -14.330581     -1.509302      9.692389
  H     -11.849763     -1.356000      9.487062
  H     -10.817664     -0.659361      7.340615
  H      -9.414109      0.557919      4.531642
  H      -7.683738     -1.014047      3.708099
  H      -4.281117     -5.953975      7.161512
  H      -2.682437     -6.682931      7.440763
  H      -3.253413     -5.384722      8.506270
  H      -3.287063     -3.779854      6.623567
  H      -1.000315     -3.298215      6.385293
  H      -1.340162     -3.853515      8.034356
  H      -0.650668     -6.336471      8.617730
  H       1.192261     -7.963369      8.372244
  H       3.346944     -8.233034      5.432393
  H       2.915936     -8.945575      6.985219
  H       5.602049     -9.175837      6.246397
  H       7.791711     -8.452570      7.158059
  H       7.952695     -6.366697      8.520120
  H       5.896657     -5.024258      8.957229
  H       3.713619     -5.747618      8.030558
  H       2.634518     -5.820558      4.930833
  H       0.773955     -4.215708      5.155951
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.000772759290
  N      -3.280185     -3.425498      2.153534
  C      -2.917809     -4.375190      1.101927
  C      -2.639536     -5.732429      1.734966
  N      -3.619336     -6.014804      2.825879
  C      -4.939428     -6.478641      2.289809
  C      -6.047371     -6.175090      3.290844
  N      -5.835025     -4.827965      3.836369
  Mo     -3.963099     -4.195555      3.853359
  N      -2.727055     -4.993173      5.194420
  C      -2.107211     -6.251093      4.772825
  C      -3.062814     -6.975389      3.826931
  H      -1.888698     -6.923421      5.619315
  H      -1.135780     -6.074048      4.274124
  H      -3.913341     -7.363091      4.403892
  H      -2.576762     -7.817838      3.301538
  H      -7.013723     -6.274315      2.761408
  H      -6.062673     -6.944054      4.090152
  H      -5.121882     -5.907452      1.368549
  H      -4.890301     -7.551957      2.031127
  H      -2.001382     -4.072934      0.564661
  H      -3.714751     -4.463952      0.334255
  H      -1.647845     -5.711763      2.205665
  H      -2.657745     -6.543260      0.983358
  C      -3.393936     -1.644660      0.376053
  C      -3.131286     -2.004001      1.842582
  C      -1.758253     -1.446873      2.340975
  C      -0.563951     -2.253998      1.922111
  C      -0.200861     -3.391987      2.662220
  C       0.881513     -4.180317      2.282189
  C       1.654841     -3.857034      1.159383
  C       2.843983     -4.713281      0.779175
  C       3.770616     -5.015958      1.939814
  C       4.259003     -3.977904      2.748297
  C       5.120146     -4.243184      3.813204
  C       5.510179     -5.556078      4.093607
  C       5.030005     -6.597586      3.297873
  C       4.164649     -6.327785      2.232464
  C       1.299215     -2.721671      0.422021
  C       0.205407     -1.934536      0.796026
  C      -7.829767     -4.945447      5.343693
  C      -7.035760     -4.140858      4.309303
  C      -7.934065     -3.668489      3.129996
  C      -9.019007     -2.719681      3.554416
  C     -10.343644     -3.143813      3.743003
  C     -11.326900     -2.264441      4.192299
  C     -11.022872     -0.923408      4.468409
  C     -12.093224      0.022794      4.965655
  C     -12.732887     -0.415016      6.267446
  C     -14.123865     -0.518414      6.388689
  C     -14.712747     -0.915493      7.592810
  C     -13.913429     -1.214127      8.697249
  C     -12.522522     -1.116410      8.587416
  C     -11.939598     -0.725117      7.382431
  C      -9.703796     -0.495374      4.277795
  C      -8.719578     -1.377339      3.828008
  C      -3.255046     -5.664146      7.542932
  C      -2.657482     -4.608396      6.602122
  C      -1.252334     -4.114150      7.060674
  C      -0.122945     -5.101567      6.940233
  C       0.033523     -6.175685      7.829758
  C       1.054839     -7.112180      7.653347
  C       1.957670     -7.008218      6.586322
  C       3.070473     -8.006423      6.399760
  C       4.424696     -7.586297      6.947091
  C       5.560239     -8.342461      6.618040
  C       6.820718     -7.992258      7.100463
  C       6.969560     -6.872992      7.925883
  C       5.845873     -6.118976      8.265986
  C       4.583186     -6.475230      7.782584
  C       1.827237     -5.914554      5.719334
  C       0.809624     -4.979689      5.900635
  H      -4.371999     -2.026845      0.049496
  H      -2.624954     -2.056684     -0.293345
  H      -3.394974     -0.552091      0.251747
  H      -3.890191     -1.469895      2.444801
  H      -1.655447     -0.401328      2.006823
  H      -1.809007     -1.440480      3.441287
  H      -0.794865     -3.659350      3.539385
  H       1.148002     -5.056119      2.878294
  H       3.408279     -4.207308     -0.021911
  H       2.492994     -5.666845      0.350496
  H       3.947239     -2.951083      2.543903
  H       5.482144     -3.422821      4.435729
  H       6.170669     -5.767151      4.935789
  H       5.323205     -7.627126      3.513100
  H       3.785753     -7.147984      1.617336
  H       1.893578     -2.441708     -0.451819
  H      -0.042287     -1.044401      0.211985
  H      -7.172118     -5.251147      6.170676
  H      -8.655154     -4.348315      5.756577
  H      -8.265773     -5.852290      4.896690
  H      -6.669920     -3.222557      4.806376
  H      -7.266837     -3.178929      2.402470
  H      -8.377940     -4.546608      2.634204
  H     -10.603829     -4.185041      3.535726
  H     -12.348423     -2.623421      4.340869
  H     -11.649209      1.023697      5.094266
  H     -12.882191      0.128772      4.204019
  H     -14.753663     -0.284411      5.526359
  H     -15.799306     -0.992270      7.666007
  H     -14.369703     -1.526129      9.638167
  H     -11.889262     -1.349565      9.445776
  H     -10.852207     -0.665311      7.297654
  H      -9.445031      0.546462      4.482495
  H      -7.697061     -1.018204      3.683390
  H      -4.287645     -5.886237      7.237607
  H      -2.684816     -6.603592      7.530444
  H      -3.267925     -5.301384      8.581697
  H      -3.301071     -3.709892      6.686324
  H      -1.013031     -3.227318      6.454150
  H      -1.345149     -3.778643      8.107815
  H      -0.654829     -6.286839      8.669643
  H       1.149553     -7.945638      8.353924
  H       3.194352     -8.210413      5.323827
  H       2.785225     -8.966202      6.863286
  H       5.451766     -9.214271      5.967160
  H       7.692264     -8.590385      6.826950
  H       7.955896     -6.592744      8.299636
  H       5.949081     -5.244308      8.911129
  H       3.711569     -5.873841      8.045682
  H       2.542694     -5.783662      4.903858
  H       0.735869     -4.130277      5.219909
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.000935962587
  N      -3.287284     -3.426010      2.110356
  C      -2.931957     -4.377842      1.056589
  C      -2.657451     -5.736673      1.687403
  N      -3.634208     -6.014206      2.782067
  C      -4.958592     -6.470316      2.251186
  C      -6.059997     -6.164765      3.259330
  N      -5.839206     -4.819288      3.806287
  Mo     -3.964625     -4.194546      3.813041
  N      -2.724283     -4.997789      5.146837
  C      -2.113880     -6.259527      4.720701
  C      -3.078634     -6.978140      3.779994
  H      -1.894719     -6.934118      5.564914
  H      -1.144218     -6.089050      4.217198
  H      -3.928363     -7.361088      4.361445
  H      -2.600113     -7.823334      3.252055
  H      -7.029298     -6.259209      2.734392
  H      -6.073188     -6.935146      4.057395
  H      -5.142897     -5.896504      1.331891
  H      -4.915133     -7.543425      1.990691
  H      -2.016932     -4.079100      0.515061
  H      -3.732450     -4.462739      0.292160
  H      -1.663871     -5.721020      2.153538
  H      -2.682818     -6.547436      0.935941
  C      -3.394633     -1.644786      0.331460
  C      -3.137017     -2.004519      1.798877
  C      -1.766426     -1.447917      2.304636
  C      -0.569445     -2.256007      1.895382
  C      -0.220157     -3.399779      2.633177
  C       0.865180     -4.188904      2.263821
  C       1.656715     -3.859087      1.155214
  C       2.851785     -4.713691      0.789289
  C       3.750530     -5.038104      1.965564
  C       4.217520     -4.016686      2.807049
  C       5.049334     -4.304129      3.889380
  C       5.430412     -5.622885      4.154675
  C       4.971148     -6.647594      3.326003
  C       4.136069     -6.355685      2.242700
  C       1.315926     -2.716893      0.421350
  C       0.217184     -1.930838      0.782850
  C      -7.822656     -4.937030      5.327648
  C      -7.034268     -4.130296      4.290552
  C      -7.939651     -3.651134      3.119510
  C      -9.021574     -2.704534      3.556488
  C     -10.345019     -3.129719      3.751176
  C     -11.324806     -2.253493      4.213973
  C     -11.018418     -0.914720      4.498112
  C     -12.084767      0.027600      5.011142
  C     -12.715369     -0.421475      6.313520
  C     -14.105506     -0.524912      6.443945
  C     -14.685919     -0.932431      7.648680
  C     -13.878781     -1.243018      8.744076
  C     -12.488659     -1.145661      8.624889
  C     -11.914253     -0.742270      7.419839
  C      -9.700683     -0.485462      4.300978
  C      -8.719936     -1.364228      3.837456
  C      -3.248297     -5.667812      7.498215
  C      -2.648870     -4.614915      6.555325
  C      -1.244380     -4.116323      7.016002
  C      -0.110816     -5.102071      6.914759
  C       0.040155     -6.167411      7.815499
  C       1.067775     -7.100316      7.659653
  C       1.984711     -7.000115      6.604759
  C       3.104031     -7.995121      6.441203
  C       4.449503     -7.563440      7.000841
  C       5.594152     -8.309503      6.680538
  C       6.849191     -7.943654      7.165462
  C       6.983116     -6.818974      7.986028
  C       5.850399     -6.074472      8.317332
  C       4.593612     -6.445158      7.829339
  C       1.860454     -5.914712      5.726690
  C       0.835714     -4.983675      5.886774
  H      -4.371946     -2.025862      0.001368
  H      -2.623671     -2.056843     -0.335508
  H      -3.394610     -0.552201      0.207365
  H      -3.897926     -1.470556      2.399102
  H      -1.660374     -0.402561      1.970940
  H      -1.824762     -1.442506      3.404681
  H      -0.827696     -3.671405      3.499504
  H       1.122717     -5.067607      2.859861
  H       3.435678     -4.196264      0.010016
  H       2.508631     -5.659122      0.336833
  H       3.910841     -2.985796      2.615564
  H       5.395507     -3.496564      4.537196
  H       6.066205     -5.851871      5.010958
  H       5.256824     -7.681476      3.529364
  H       3.773250     -7.163338      1.601757
  H       1.926210     -2.430387     -0.439236
  H      -0.020704     -1.037240      0.199986
  H      -7.160041     -5.247802      6.148771
  H      -8.643946     -4.339872      5.748529
  H      -8.264025     -5.840957      4.880002
  H      -6.662673     -3.214732      4.788398
  H      -7.276955     -3.157833      2.390403
  H      -8.387141     -4.526341      2.621772
  H     -10.606928     -4.169334      3.538168
  H     -12.345333     -2.613331      4.367230
  H     -11.639271      1.027012      5.145565
  H     -12.879229      0.140732      4.255957
  H     -14.741254     -0.283577      5.588188
  H     -15.771969     -1.009575      7.728926
  H     -14.328473     -1.563237      9.685483
  H     -11.849317     -1.389085      9.475792
  H     -10.827290     -0.682570      7.327654
  H      -9.440151      0.554977      4.511702
  H      -7.698331     -1.004304      3.688299
  H      -4.280980     -5.889436      7.192600
  H      -2.679835     -6.608158      7.488098
  H      -3.261745     -5.302713      8.536223
  H      -3.292416     -3.716793      6.639721
  H      -1.001970     -3.234266      6.403838
  H      -1.345034     -3.770848      8.059165
  H      -0.656018     -6.272926      8.649881
  H       1.158939     -7.926288      8.369864
  H       3.241902     -8.210896      5.369122
  H       2.817518     -8.950866      6.912095
  H       5.497382     -9.184011      6.031471
  H       7.728054     -8.533462      6.897454
  H       7.964885     -6.526929      8.362726
  H       5.942231     -5.194717      8.957323
  H       3.715215     -5.849628      8.083245
  H       2.583280     -5.789684      4.916436
  H       0.764557     -4.141468      5.196392
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.000936121958
  N      -3.300121     -3.460567      2.121166
  C      -2.954903     -4.410515      1.059923
  C      -2.697146     -5.777248      1.680241
  N      -3.677074     -6.050104      2.773140
  C      -5.005932     -6.487183      2.239280
  C      -6.104146     -6.177763      3.250819
  N      -5.868388     -4.838126      3.806843
  Mo     -3.986844     -4.234709      3.817255
  N      -2.754120     -5.060032      5.144368
  C      -2.157843     -6.325511      4.708208
  C      -3.132223     -7.026798      3.764573
  H      -1.944493     -7.009048      5.546715
  H      -1.187134     -6.163459      4.204558
  H      -3.985522     -7.403609      4.344943
  H      -2.663949     -7.874290      3.231078
  H      -7.073737     -6.257717      2.724045
  H      -6.124822     -6.953398      4.043650
  H      -5.183674     -5.905709      1.323581
  H      -4.973988     -7.559344      1.973228
  H      -2.037576     -4.118183      0.518915
  H      -3.756907     -4.480342      0.295558
  H      -1.703695     -5.777592      2.145586
  H      -2.733043     -6.582634      0.923505
  C      -3.390290     -1.668716      0.351703
  C      -3.143309     -2.037832      1.818772
  C      -1.776782     -1.482317      2.339737
  C      -0.570387     -2.279058      1.933802
  C      -0.206183     -3.416569      2.674996
  C       0.890308     -4.192128      2.309095
  C       1.677344     -3.854447      1.198433
  C       2.881522     -4.695025      0.827814
  C       3.794458     -5.008791      1.995321
  C       4.254109     -3.984523      2.837174
  C       5.103885     -4.264852      3.907357
  C       5.510007     -5.578744      4.160210
  C       5.055723     -6.606044      3.332658
  C       4.203862     -6.321386      2.260985
  C       1.324875     -2.715371      0.465413
  C       0.216144     -1.942755      0.824642
  C      -7.854515     -4.941608      5.325900
  C      -7.056259     -4.138449      4.293464
  C      -7.953235     -3.644050      3.122346
  C      -9.026163     -2.687402      3.559997
  C     -10.355405     -3.098193      3.746355
  C     -11.327341     -2.212659      4.208056
  C     -11.007027     -0.878699      4.499355
  C     -12.065346      0.074150      5.009669
  C     -12.709879     -0.372756      6.305950
  C     -14.102020     -0.459255      6.426929
  C     -14.695326     -0.863868      7.626304
  C     -13.899262     -1.190339      8.725138
  C     -12.507335     -1.110151      8.615243
  C     -11.920123     -0.707423      7.416245
  C      -9.683422     -0.463935      4.310912
  C      -8.710543     -1.351935      3.848375
  C      -3.266470     -5.738559      7.496779
  C      -2.670425     -4.684030      6.553584
  C      -1.265612     -4.179847      7.009615
  C      -0.122922     -5.154847      6.901425
  C       0.045655     -6.214923      7.804992
  C       1.085954     -7.133257      7.649715
  C       2.002287     -7.020348      6.596378
  C       3.138123     -7.997539      6.438642
  C       4.479722     -7.533507      6.982378
  C       5.635487     -8.260166      6.657220
  C       6.889572     -7.860455      7.117246
  C       7.010966     -6.722749      7.921625
  C       5.867291     -5.997831      8.259158
  C       4.612386     -6.399418      7.791179
  C       1.857881     -5.942858      5.711566
  C       0.817444     -5.028800      5.867553
  H      -4.366093     -2.045376      0.012275
  H      -2.615293     -2.077339     -0.312585
  H      -3.387584     -0.575390      0.234554
  H      -3.908545     -1.507035      2.416805
  H      -1.673093     -0.434583      2.013190
  H      -1.842906     -1.485090      3.439540
  H      -0.808923     -3.693171      3.542973
  H       1.161771     -5.062890      2.911022
  H       3.453256     -4.168388      0.045793
  H       2.549582     -5.644496      0.375396
  H       3.928877     -2.957560      2.655120
  H       5.447043     -3.455114      4.554196
  H       6.159827     -5.802589      5.007131
  H       5.359716     -7.636236      3.527330
  H       3.848031     -7.131265      1.618842
  H       1.933559     -2.421256     -0.393637
  H      -0.034603     -1.055216      0.237865
  H      -7.196613     -5.263784      6.146423
  H      -8.670502     -4.338201      5.748071
  H      -8.304942     -5.838384      4.872967
  H      -6.675872     -3.228998      4.795793
  H      -7.283108     -3.154758      2.397458
  H      -8.408672     -4.511985      2.619089
  H     -10.628530     -4.133443      3.526506
  H     -12.352950     -2.561014      4.353782
  H     -11.608686      1.067389      5.151576
  H     -12.853704      0.200259      4.249768
  H     -14.728933     -0.208015      5.567700
  H     -15.782745     -0.928522      7.698945
  H     -14.359078     -1.508176      9.662546
  H     -11.876609     -1.367609      9.468358
  H     -10.831702     -0.660684      7.331434
  H      -9.412164      0.572897      4.526741
  H      -7.684320     -1.002919      3.704838
  H      -4.300027     -5.960138      7.193694
  H      -2.698521     -6.679168      7.483314
  H      -3.277360     -5.374810      8.535310
  H      -3.314702     -3.787178      6.643094
  H      -1.031839     -3.293277      6.400562
  H      -1.365936     -3.838459      8.054079
  H      -0.642065     -6.323291      8.646187
  H       1.194524     -7.951646      8.366479
  H       3.271668     -8.231353      5.369423
  H       2.872750     -8.949415      6.928867
  H       5.548023     -9.144426      6.020223
  H       7.776900     -8.434804      6.843901
  H       7.991300     -6.405442      8.281104
  H       5.949387     -5.107241      8.885383
  H       3.725783     -5.817095      8.047185
  H       2.573492     -5.813786      4.895311
  H       0.726984     -4.195130      5.168038
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.001061463835
  N      -3.292925     -3.444750      2.121264
  C      -2.940933     -4.398985      1.066567
  C      -2.673647     -5.759970      1.695871
  N      -3.652445     -6.032242      2.790082
  C      -4.978750     -6.480435      2.258647
  C      -6.078493     -6.171906      3.268538
  N      -5.850867     -4.827888      3.817516
  Mo     -3.973210     -4.212180      3.823090
  N      -2.735132     -5.021720      5.155278
  C      -2.132950     -6.287297      4.727624
  C      -3.102985     -6.999576      3.788169
  H      -1.916193     -6.964034      5.570918
  H      -1.163007     -6.123350      4.222850
  H      -3.954641     -7.377260      4.370368
  H      -2.629858     -7.848076      3.260564
  H      -7.047714     -6.260526      2.742488
  H      -6.094593     -6.943445      4.065458
  H      -5.159946     -5.905158      1.339729
  H      -4.940324     -7.553841      1.998557
  H      -2.025441     -4.103658      0.523874
  H      -3.742003     -4.479496      0.302296
  H      -1.680157     -5.750448      2.161432
  H      -2.704047     -6.570314      0.944244
  C      -3.391656     -1.661590      0.342933
  C      -3.141486     -2.023111      1.811379
  C      -1.775110     -1.465144      2.326743
  C      -0.571024     -2.264320      1.919603
  C      -0.217031     -3.410048      2.652969
  C       0.877621     -4.187801      2.286899
  C       1.673917     -3.843324      1.185021
  C       2.881251     -4.681514      0.820949
  C       3.783066     -4.998849      1.995908
  C       4.230323     -3.977154      2.847528
  C       5.065844     -4.260452      3.928004
  C       5.469770     -5.574829      4.181741
  C       5.028159     -6.599492      3.344082
  C       4.190516     -6.311931      2.262034
  C       1.329642     -2.698210      0.457601
  C       0.221312     -1.924442      0.815706
  C      -7.835224     -4.936174      5.338606
  C      -7.043057     -4.133396      4.301104
  C      -7.943940     -3.651623      3.127702
  C      -9.023746     -2.700556      3.560640
  C     -10.350090     -3.119941      3.748526
  C     -11.328563     -2.239116      4.205402
  C     -11.017954     -0.901431      4.490120
  C     -12.083374      0.046506      4.994815
  C     -12.727016     -0.399193      6.291941
  C     -14.118745     -0.494266      6.411130
  C     -14.711288     -0.897709      7.611293
  C     -13.914876     -1.213983      8.712856
  C     -12.523318     -1.125183      8.604795
  C     -11.936839     -0.723927      7.404919
  C      -9.697271     -0.478152      4.300156
  C      -8.717836     -1.361451      3.842479
  C      -3.250112     -5.679303      7.512991
  C      -2.650475     -4.634821      6.561130
  C      -1.242210     -4.136950      7.012510
  C      -0.110649     -5.125908      6.913417
  C       0.044429     -6.178933      7.827394
  C       1.069482     -7.115174      7.678419
  C       1.982230     -7.029435      6.619695
  C       3.097406     -8.030848      6.465700
  C       4.456472     -7.580901      6.976345
  C       5.592512     -8.336601      6.648070
  C       6.861591     -7.951541      7.078426
  C       7.018485     -6.797854      7.853310
  C       5.894685     -6.043438      8.193253
  C       4.624332     -6.432053      7.757168
  C       1.852895     -5.958100      5.724847
  C       0.828271     -5.025227      5.875166
  H      -4.367372     -2.041699      0.007169
  H      -2.617361     -2.072548     -0.320781
  H      -3.390817     -0.568885      0.220302
  H      -3.906428     -1.490662      2.408490
  H      -1.672233     -0.417922      1.998337
  H      -1.838648     -1.465955      3.426729
  H      -0.826945     -3.690946      3.514569
  H       1.140850     -5.065753      2.881834
  H       3.460149     -4.151404      0.046501
  H       2.553597     -5.629261      0.361801
  H       3.905429     -2.950055      2.665614
  H       5.399091     -3.452681      4.582465
  H       6.108225     -5.801213      5.036643
  H       5.330092     -7.630160      3.539584
  H       3.842713     -7.120103      1.613362
  H       1.944289     -2.400157     -0.395877
  H      -0.021964     -1.030947      0.234835
  H      -7.174521     -5.249413      6.160350
  H      -8.654744     -4.335944      5.758441
  H      -8.279987     -5.838404      4.891002
  H      -6.668379     -3.218752      4.798228
  H      -7.277593     -3.161292      2.400011
  H      -8.393122     -4.525518      2.629192
  H     -10.615728     -4.158167      3.533496
  H     -12.351738     -2.594049      4.352275
  H     -11.633543      1.043363      5.133253
  H     -12.871312      0.164276      4.233171
  H     -14.745941     -0.250613      5.549888
  H     -15.798392     -0.968686      7.682666
  H     -14.374085     -1.531362      9.650695
  H     -11.892316     -1.373679      9.460379
  H     -10.848676     -0.670316      7.321653
  H      -9.433601      0.561721      4.510710
  H      -7.694169     -1.005714      3.697369
  H      -4.284690     -5.899307      7.212320
  H      -2.685675     -6.622248      7.507681
  H      -3.259142     -5.306570      8.548345
  H      -3.290613     -3.734183      6.643841
  H      -1.000090     -3.258821      6.394543
  H      -1.339628     -3.785014      8.053683
  H      -0.642667     -6.268217      8.671452
  H       1.166986     -7.928166      8.402942
  H       3.209573     -8.289912      5.399792
  H       2.821615     -8.966715      6.980331
  H       5.477236     -9.233482      6.033560
  H       7.733015     -8.549176      6.803781
  H       8.010895     -6.490598      8.187557
  H       6.004693     -5.140280      8.796787
  H       3.753495     -5.827052      8.014887
  H       2.568251     -5.848955      4.905372
  H       0.748870     -4.196706      5.168465
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.001090990949
  N      -3.285677     -3.443013      2.136736
  C      -2.930252     -4.397703      1.084591
  C      -2.661602     -5.756956      1.717073
  N      -3.642491     -6.029351      2.809296
  C      -4.966741     -6.481384      2.275637
  C      -6.069595     -6.172761      3.281828
  N      -5.846228     -4.827181      3.828605
  Mo     -3.969606     -4.207972      3.838464
  N      -2.734119     -5.012828      5.176120
  C      -2.127312     -6.277013      4.751338
  C      -3.093050     -6.993306      3.810547
  H      -1.911028     -6.951803      5.596370
  H      -1.156478     -6.110580      4.248774
  H      -3.945251     -7.372343      4.390970
  H      -2.616189     -7.841477      3.285788
  H      -7.037424     -6.264597      2.753794
  H      -6.086526     -6.942622      4.080282
  H      -5.146702     -5.908091      1.355245
  H      -4.925732     -7.555184      2.017434
  H      -2.013762     -4.101721      0.543792
  H      -3.729183     -4.481064      0.318382
  H      -1.669154     -5.744454      2.185261
  H      -2.688554     -6.568475      0.966589
  C      -3.384500     -1.662449      0.356323
  C      -3.133457     -2.021879      1.824993
  C      -1.765044     -1.467215      2.336384
  C      -0.565009     -2.270786      1.926378
  C      -0.216749     -3.420425      2.656198
  C       0.875592     -4.200930      2.289394
  C       1.674657     -3.856322      1.189868
  C       2.881327     -4.696154      0.828142
  C       3.783254     -5.009331      2.004463
  C       4.230447     -3.983859      2.851721
  C       5.068535     -4.261665      3.931648
  C       5.474955     -5.574327      4.189790
  C       5.032717     -6.602997      3.357188
  C       4.192734     -6.320914      2.275264
  C       1.333614     -2.709903      0.463052
  C       0.228175     -1.932447      0.822630
  C      -7.835499     -4.935673      5.343446
  C      -7.041209     -4.133685      4.307034
  C      -7.939341     -3.655188      3.130238
  C      -9.020955     -2.704002      3.558310
  C     -10.347431     -3.123913      3.743992
  C     -11.327591     -2.242809      4.196726
  C     -11.018586     -0.904246      4.479169
  C     -12.085691      0.044208      4.979316
  C     -12.733835     -0.400039      6.274667
  C     -14.125986     -0.494329      6.389461
  C     -14.722587     -0.896328      7.588115
  C     -13.929890     -1.211612      8.692655
  C     -12.537929     -1.123684      8.588968
  C     -11.947391     -0.724194      7.390477
  C      -9.697780     -0.480454      4.291290
  C      -8.716635     -1.364096      3.838011
  C      -3.254265     -5.677992      7.529557
  C      -2.656056     -4.628088      6.582941
  C      -1.250277     -4.129571      7.040218
  C      -0.117668     -5.115932      6.931406
  C       0.036277     -6.181662      7.830624
  C       1.059844     -7.117511      7.667513
  C       1.970559     -7.019405      6.608014
  C       3.082085     -8.022117      6.436645
  C       4.446525     -7.577392      6.936197
  C       5.580438     -8.322954      6.579078
  C       6.853760     -7.941560      7.000164
  C       7.017127     -6.800605      7.792342
  C       5.895465     -6.055876      8.159889
  C       4.620666     -6.441984      7.734922
  C       1.843827     -5.933715      5.730224
  C       0.822133     -5.000549      5.895781
  H      -4.361313     -2.041437      0.022501
  H      -2.611873     -2.076424     -0.307526
  H      -3.381465     -0.569974      0.231764
  H      -3.896446     -1.486697      2.422096
  H      -1.659676     -0.420168      2.007974
  H      -1.826116     -1.467393      3.436511
  H      -0.828990     -3.700919      3.516368
  H       1.134502     -5.082363      2.880864
  H       3.460656     -4.169069      0.051822
  H       2.553124     -5.645220      0.372076
  H       3.904314     -2.957853      2.666127
  H       5.401719     -3.450810      4.582295
  H       6.115895     -5.796383      5.043936
  H       5.336539     -7.632474      3.556366
  H       3.844700     -7.132147      1.630571
  H       1.949535     -2.412404     -0.389725
  H      -0.010614     -1.035979      0.244480
  H      -7.176758     -5.246313      6.167726
  H      -8.657031     -4.335763      5.759872
  H      -8.277572     -5.839413      4.896209
  H      -6.669347     -3.217710      4.803801
  H      -7.271482     -3.165859      2.403220
  H      -8.386509     -4.530527      2.632489
  H     -10.611717     -4.162923      3.531000
  H     -12.350765     -2.598253      4.342348
  H     -11.636180      1.041164      5.118348
  H     -12.870878      0.161460      4.214863
  H     -14.750330     -0.250989      5.525992
  H     -15.809961     -0.966328      7.656177
  H     -14.392260     -1.527944      9.629259
  H     -11.909820     -1.370880      9.447085
  H     -10.859019     -0.671193      7.310639
  H      -9.435278      0.559924      4.500461
  H      -7.692814     -1.008027      3.694907
  H      -4.286909     -5.901469      7.225037
  H      -2.685470     -6.618363      7.523902
  H      -3.268162     -5.308057      8.565870
  H      -3.299244     -3.729514      6.666665
  H      -1.009776     -3.245654      6.429955
  H      -1.349390     -3.787635      8.084543
  H      -0.652320     -6.283429      8.672012
  H       1.155137     -7.942189      8.378942
  H       3.183997     -8.273484      5.367986
  H       2.808702     -8.961102      6.946996
  H       5.460049     -9.208977      5.949935
  H       7.723516     -8.531103      6.703556
  H       8.012949     -6.495159      8.118007
  H       6.010738     -5.162737      8.777152
  H       3.751275     -5.844492      8.014396
  H       2.560038     -5.812685      4.913224
  H       0.745413     -4.159974      5.203714
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.001114945425
  N      -3.289709     -3.445712      2.130987
  C      -2.936127     -4.398517      1.076223
  C      -2.668566     -5.759644      1.705046
  N      -3.648687     -6.033468      2.797634
  C      -4.973766     -6.483245      2.264282
  C      -6.075643     -6.175535      3.272053
  N      -5.850264     -4.831338      3.821576
  Mo     -3.972917     -4.214340      3.831210
  N      -2.737116     -5.023207      5.166281
  C      -2.131996     -6.287030      4.738159
  C      -3.099212     -7.000050      3.796412
  H      -1.915847     -6.964095      5.581409
  H      -1.161211     -6.120662      4.235454
  H      -3.951359     -7.379593      4.376595
  H      -2.623517     -7.847596      3.269553
  H      -7.043807     -6.264985      2.744246
  H      -6.092779     -6.947095      4.068832
  H      -5.153878     -5.908382      1.344913
  H      -4.934098     -7.556745      2.004621
  H      -2.020046     -4.102061      0.535052
  H      -3.735980     -4.479191      0.310657
  H      -1.675699     -5.749665      2.172237
  H      -2.697387     -6.569313      0.952655
  C      -3.385213     -1.661515      0.354198
  C      -3.137299     -2.023819      1.822758
  C      -1.770297     -1.468973      2.338186
  C      -0.568904     -2.271986      1.930809
  C      -0.220828     -3.420966      2.661870
  C       0.871765     -4.201728      2.296508
  C       1.671560     -3.857572      1.197263
  C       2.878619     -4.696920      0.836580
  C       3.783589     -5.003866      2.011971
  C       4.231827     -3.974685      2.854121
  C       5.072727     -4.247829      3.933049
  C       5.480413     -5.559230      4.195487
  C       5.036471     -6.591581      3.368386
  C       4.194059     -6.314189      2.287266
  C       1.331685     -2.710971      0.470242
  C       0.225812     -1.933389      0.828289
  C      -7.838137     -4.940456      5.338294
  C      -7.044011     -4.137449      4.302618
  C      -7.942571     -3.655498      3.127633
  C      -9.021656     -2.702527      3.558157
  C     -10.348784     -3.119741      3.745277
  C     -11.326404     -2.236902      4.200179
  C     -11.014122     -0.899249      4.483343
  C     -12.078411      0.051217      4.985636
  C     -12.726272     -0.392626      6.281261
  C     -14.118553     -0.482971      6.397663
  C     -14.714849     -0.884413      7.596650
  C     -13.921714     -1.203189      8.699870
  C     -12.529640     -1.119184      8.594563
  C     -11.939412     -0.720155      7.395777
  C      -9.692649     -0.478184      4.294089
  C      -8.714040     -1.363567      3.838758
  C      -3.259598     -5.692218      7.518039
  C      -2.659102     -4.641460      6.573685
  C      -1.253618     -4.144103      7.034170
  C      -0.119696     -5.129256      6.927409
  C       0.031939     -6.194181      7.827861
  C       1.058107     -7.128127      7.670571
  C       1.974819     -7.028203      6.616681
  C       3.089497     -8.029026      6.454209
  C       4.453808     -7.573364      6.944466
  C       5.588465     -8.324642      6.601858
  C       6.861347     -7.934808      7.016496
  C       7.023533     -6.779406      7.787791
  C       5.901171     -6.028742      8.140833
  C       4.626869     -6.423496      7.722423
  C       1.850083     -5.943405      5.737185
  C       0.825189     -5.012566      5.896330
  H      -4.361231     -2.039905      0.017391
  H      -2.610970     -2.073871     -0.308739
  H      -3.382122     -0.568778      0.231895
  H      -3.902040     -1.490279      2.419091
  H      -1.664547     -0.421928      2.009958
  H      -1.833798     -1.469274      3.438193
  H      -0.833544     -3.700935      3.521885
  H       1.130158     -5.082441      2.889389
  H       3.455301     -4.172016      0.056787
  H       2.551320     -5.648601      0.385373
  H       3.904453     -2.949662      2.665310
  H       5.407112     -3.434212      4.579649
  H       6.124044     -5.777554      5.048565
  H       5.340717     -7.620100      3.571763
  H       3.844841     -7.128242      1.646770
  H       1.948697     -2.413794     -0.381833
  H      -0.012956     -1.037586      0.249104
  H      -7.178898     -5.253522      6.161244
  H      -8.658644     -4.340470      5.756655
  H      -8.281758     -5.842776      4.889688
  H      -6.670593     -3.222832      4.800729
  H      -7.274562     -3.166505      2.400544
  H      -8.392144     -4.529188      2.629157
  H     -10.615646     -4.157982      3.531773
  H     -12.350144     -2.590248      4.346943
  H     -11.626281      1.046895      5.125275
  H     -12.864141      0.171271      4.222146
  H     -14.743226     -0.236847      5.535240
  H     -15.802334     -0.951467      7.665937
  H     -14.383849     -1.519078      9.636750
  H     -11.901193     -1.369366      9.451558
  H     -10.850963     -0.670323      7.314616
  H      -9.427574      0.561438      4.503895
  H      -7.689618     -1.009601      3.694674
  H      -4.292015     -5.914318      7.211663
  H      -2.691865     -6.633174      7.511840
  H      -3.274775     -5.323601      8.554817
  H      -3.301670     -3.742540      6.658118
  H      -1.012168     -3.258580      6.426584
  H      -1.355313     -3.804544      8.079012
  H      -0.659970     -6.296294      8.666458
  H       1.151680     -7.951854      8.383353
  H       3.188629     -8.295826      5.388900
  H       2.820937     -8.961502      6.978718
  H       5.468898     -9.222431      5.989439
  H       7.731597     -8.529319      6.731525
  H       8.018949     -6.467325      8.108345
  H       6.015433     -5.124489      8.741886
  H       3.757031     -5.821657      7.990877
  H       2.570580     -5.820925      4.924127
  H       0.750213     -4.173003      5.202661
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.001121856595
  N      -3.290529     -3.441453      2.134252
  C      -2.936048     -4.390847      1.076608
  C      -2.669090     -5.754064      1.701111
  N      -3.649672     -6.031670      2.792313
  C      -4.974019     -6.481154      2.256817
  C      -6.077105     -6.176360      3.264236
  N      -5.852771     -4.833423      3.817264
  Mo     -3.975676     -4.215900      3.830822
  N      -2.740782     -5.027802      5.164855
  C      -2.134063     -6.289665      4.733535
  C      -3.099878     -7.000665      3.788710
  H      -1.917938     -6.969158      5.574809
  H      -1.162875     -6.120779      4.232280
  H      -3.952153     -7.382788      4.367022
  H      -2.622952     -7.846220      3.259726
  H      -7.044593     -6.264792      2.735005
  H      -6.094659     -6.949896      4.059067
  H      -5.153693     -5.904544      1.338459
  H      -4.933514     -7.554110      1.995090
  H      -2.019443     -4.092654      0.537361
  H      -3.735206     -4.468798      0.310020
  H      -1.676651     -5.745668      2.169067
  H      -2.697351     -6.561287      0.946075
  C      -3.376965     -1.648428      0.365593
  C      -3.134351     -2.018444      1.833191
  C      -1.767604     -1.468426      2.355392
  C      -0.566711     -2.271841      1.946865
  C      -0.221008     -3.424276      2.673812
  C       0.868538     -4.207424      2.304240
  C       1.667894     -3.861873      1.205030
  C       2.869807     -4.705236      0.837072
  C       3.779527     -5.017970      2.007219
  C       4.236826     -3.992804      2.849317
  C       5.082212     -4.272578      3.923095
  C       5.485441     -5.586443      4.179965
  C       5.032526     -6.614802      3.352728
  C       4.185372     -6.330870      2.277149
  C       1.332239     -2.710167      0.484177
  C       0.229110     -1.930456      0.846049
  C      -7.841669     -4.946402      5.332324
  C      -7.047103     -4.141015      4.298931
  C      -7.945081     -3.656812      3.124472
  C      -9.023252     -2.703279      3.556018
  C     -10.350608     -3.119448      3.743777
  C     -11.327248     -2.235895      4.199434
  C     -11.013727     -0.898571      4.482750
  C     -12.076922      0.052821      4.985551
  C     -12.725346     -0.390706      6.280995
  C     -14.117765     -0.478628      6.397608
  C     -14.714545     -0.879617      7.596503
  C     -13.921769     -1.200324      8.699424
  C     -12.529570     -1.118766      8.593891
  C     -11.938854     -0.720266      7.395171
  C      -9.691966     -0.478602      4.293035
  C      -8.714349     -1.364683      3.836966
  C      -3.266070     -5.700364      7.515179
  C      -2.664062     -4.648512      6.572756
  C      -1.258920     -4.151829      7.035102
  C      -0.123910     -5.135564      6.928404
  C       0.028200     -6.199131      7.830368
  C       1.057257     -7.130561      7.676942
  C       1.977053     -7.028913      6.626004
  C       3.095745     -8.026378      6.470383
  C       4.460374     -7.558159      6.947978
  C       5.596535     -8.311657      6.615354
  C       6.869032     -7.912006      7.021758
  C       7.029296     -6.744501      7.775126
  C       5.905488     -5.991518      8.118330
  C       4.631639     -6.396051      7.707975
  C       1.850578     -5.946395      5.743759
  C       0.822131     -5.018693      5.898336
  H      -4.352683     -2.023035      0.023709
  H      -2.601377     -2.058995     -0.296832
  H      -3.371280     -0.555094      0.248704
  H      -3.900102     -1.486434      2.429524
  H      -1.659159     -0.420249      2.031775
  H      -1.833548     -1.473334      3.455233
  H      -0.833872     -3.705812      3.533245
  H       1.123984     -5.091300      2.893859
  H       3.444281     -4.181526      0.054885
  H       2.536856     -5.655284      0.386607
  H       3.912927     -2.965884      2.664813
  H       5.423538     -3.462176      4.570122
  H       6.133243     -5.809796      5.028597
  H       5.333064     -7.645102      3.552463
  H       3.829031     -7.141719      1.636512
  H       1.949439     -2.411957     -0.367409
  H      -0.007364     -1.031713      0.270512
  H      -7.182931     -5.261016      6.155087
  H      -8.662717     -4.347565      5.751283
  H      -8.284716     -5.847906      4.881479
  H      -6.674239     -3.227332      4.799213
  H      -7.276557     -3.167442      2.398109
  H      -8.395405     -4.529461      2.624833
  H     -10.618497     -4.157404      3.530172
  H     -12.351198     -2.588437      4.346674
  H     -11.623581      1.047887      5.125706
  H     -12.862491      0.174276      4.222108
  H     -14.742151     -0.230822      5.535460
  H     -15.802131     -0.944854      7.665941
  H     -14.384287     -1.515841      9.636241
  H     -11.901410     -1.370447      9.450658
  H     -10.850335     -0.672418      7.313784
  H      -9.425870      0.560723      4.503046
  H      -7.689675     -1.011552      3.692577
  H      -4.298223     -5.921675      7.207269
  H      -2.698859     -6.641568      7.508251
  H      -3.282378     -5.333085      8.552409
  H      -3.306244     -3.749410      6.657819
  H      -1.017508     -3.264852      6.429591
  H      -1.361584     -3.814396      8.080547
  H      -0.664692     -6.301342      8.668093
  H       1.151667     -7.952672      8.391457
  H       3.189811     -8.308812      5.408558
  H       2.834392     -8.952306      7.009866
  H       5.478338     -9.219452      6.017574
  H       7.740395     -8.508714      6.744926
  H       8.024347     -6.424866      8.089317
  H       6.018171     -5.077981      8.705485
  H       3.760672     -5.792749      7.969107
  H       2.572578     -5.822986      4.932126
  H       0.745548     -4.181699      5.201462
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.001125122621
  N      -3.292073     -3.442358      2.129864
  C      -2.937793     -4.391076      1.071676
  C      -2.670453     -5.754597      1.695350
  N      -3.650155     -6.032923      2.787161
  C      -4.974685     -6.483021      2.252487
  C      -6.077324     -6.178633      3.260475
  N      -5.853211     -4.835696      3.813392
  Mo     -3.976342     -4.217601      3.826359
  N      -2.740693     -5.029427      5.159749
  C      -2.133369     -6.290696      4.727600
  C      -3.099116     -7.001943      3.782794
  H      -1.916700     -6.970503      5.568479
  H      -1.162387     -6.120911      4.226258
  H      -3.950880     -7.384817      4.361369
  H      -2.621943     -7.846951      3.253177
  H      -7.045169     -6.267440      2.731930
  H      -6.094122     -6.952226      4.055295
  H      -5.155292     -5.906313      1.334342
  H      -4.933946     -7.555859      1.990370
  H      -2.021331     -4.092570      0.532421
  H      -3.737246     -4.468768      0.305359
  H      -1.677689     -5.746353      2.162641
  H      -2.699070     -6.561473      0.939946
  C      -3.377244     -1.649147      0.361422
  C      -3.136162     -2.019153      1.829288
  C      -1.770206     -1.468054      2.352761
  C      -0.569068     -2.272543      1.947287
  C      -0.224048     -3.422758      2.677936
  C       0.865054     -4.207700      2.310915
  C       1.664395     -3.866444      1.210461
  C       2.865306     -4.712349      0.845330
  C       3.777378     -5.016643      2.016032
  C       4.237725     -3.985142      2.848625
  C       5.085126     -4.257078      3.922858
  C       5.487095     -5.569269      4.189795
  C       5.030961     -6.603963      3.372226
  C       4.182030     -6.327852      2.295993
  C       1.329460     -2.716797      0.485938
  C       0.226959     -1.935051      0.845420
  C      -7.840766     -4.949004      5.330123
  C      -7.047380     -4.143632      4.295815
  C      -7.946855     -3.660056      3.122220
  C      -9.023744     -2.705530      3.554721
  C     -10.350787     -3.120908      3.746309
  C     -11.325995     -2.236308      4.203006
  C     -11.011309     -0.898689      4.483577
  C     -12.072908      0.053900      4.987460
  C     -12.719026     -0.387660      6.284722
  C     -14.111282     -0.473921      6.404462
  C     -14.705892     -0.873044      7.605058
  C     -13.911069     -1.193367      8.706621
  C     -12.519010     -1.113419      8.597989
  C     -11.930466     -0.717006      7.397505
  C      -9.689843     -0.479493      4.290045
  C      -8.713671     -1.366614      3.832922
  C      -3.270383     -5.707945      7.507051
  C      -2.666999     -4.653143      6.568716
  C      -1.263264     -4.156858      7.035869
  C      -0.126898     -5.138842      6.928171
  C       0.022591     -6.207282      7.824815
  C       1.053161     -7.136936      7.670238
  C       1.977370     -7.028297      6.623773
  C       3.097109     -8.024409      6.466937
  C       4.461449     -7.556070      6.945123
  C       5.598322     -8.307685      6.610832
  C       6.870203     -7.908626      7.019762
  C       7.029060     -6.743713      7.777460
  C       5.904480     -5.992717      8.122443
  C       4.631251     -6.396712      7.709686
  C       1.853556     -5.940722      5.747338
  C       0.823353     -5.015109      5.902911
  H      -4.352346     -2.024196      0.018254
  H      -2.600551     -2.059194     -0.300019
  H      -3.372044     -0.555787      0.244650
  H      -3.902875     -1.487624      2.424701
  H      -1.661225     -0.420520      2.027235
  H      -1.837616     -1.470862      3.452479
  H      -0.837328     -3.701229      3.538086
  H       1.119620     -5.089954      2.903406
  H       3.437966     -4.194710      0.057833
  H       2.531004     -5.665780      0.403139
  H       3.914698     -2.959384      2.656265
  H       5.428612     -3.441827      4.562609
  H       6.136506     -5.786384      5.038789
  H       5.330431     -7.632962      3.580258
  H       3.823282     -7.143463      1.662784
  H       1.946870     -2.421810     -0.366622
  H      -0.008790     -1.037856      0.267198
  H      -7.181227     -5.263035      6.152473
  H      -8.661694     -4.350304      5.749512
  H      -8.283811     -5.850871      4.879990
  H      -6.674315     -3.229707      4.795530
  H      -7.279212     -3.171634      2.394414
  H      -8.398441     -4.532911      2.624059
  H     -10.619582     -4.159089      3.534947
  H     -12.349696     -2.588288      4.353291
  H     -11.618644      1.048845      5.125547
  H     -12.859888      0.175036      4.225441
  H     -14.737289     -0.226124      5.543480
  H     -15.793390     -0.937085      7.676908
  H     -14.371893     -1.507347      9.644785
  H     -11.889266     -1.364828      9.453674
  H     -10.842083     -0.670520      7.313655
  H      -9.422827      0.560014      4.497901
  H      -7.689196     -1.014101      3.685626
  H      -4.301721     -5.929075      7.196302
  H      -2.702517     -6.648740      7.498596
  H      -3.289101     -5.343599      8.545270
  H      -3.309914     -3.754690      6.654740
  H      -1.021496     -3.267242      6.434376
  H      -1.368350     -3.823546      8.082405
  H      -0.673995     -6.315282      8.658711
  H       1.145103     -7.963350      8.380051
  H       3.190989     -8.306118      5.404876
  H       2.836389     -8.951013      7.005620
  H       5.481189     -9.213459      6.009802
  H       7.742196     -8.503789      6.741592
  H       8.023641     -6.424534      8.093600
  H       6.016035     -5.081286      8.713075
  H       3.759622     -5.795136      7.972447
  H       2.578870     -5.811488      4.939579
  H       0.749169     -4.173990      5.210764
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.001126641729
  N      -3.292268     -3.442899      2.131289
  C      -2.937352     -4.391421      1.073150
  C      -2.669854     -5.755006      1.696745
  N      -3.649577     -6.033672      2.788482
  C      -4.973962     -6.484140      2.253707
  C      -6.076679     -6.180133      3.261690
  N      -5.852988     -4.837164      3.814626
  Mo     -3.976351     -4.218436      3.827703
  N      -2.740431     -5.029943      5.160988
  C      -2.132852     -6.291128      4.728939
  C      -3.098340     -7.002654      3.784057
  H      -1.916076     -6.970875      5.569854
  H      -1.161904     -6.121042      4.227648
  H      -3.950002     -7.385775      4.362615
  H      -2.620943     -7.847459      3.254337
  H      -7.044533     -6.269253      2.733218
  H      -6.093259     -6.953758      4.056497
  H      -5.154709     -5.907358      1.335626
  H      -4.932857     -7.556913      1.991394
  H      -2.020703     -4.092684      0.534333
  H      -3.736500     -4.469248      0.306537
  H      -1.677125     -5.746701      2.164113
  H      -2.698299     -6.561785      0.941228
  C      -3.377001     -1.649113      0.363338
  C      -3.136360     -2.019627      1.831129
  C      -1.770712     -1.468436      2.355312
  C      -0.569252     -2.271651      1.948460
  C      -0.223923     -3.423169      2.676880
  C       0.865512     -4.206998      2.308326
  C       1.664913     -3.863204      1.208715
  C       2.866295     -4.707923      0.842230
  C       3.777668     -5.014581      2.012920
  C       4.236765     -3.984854      2.848372
  C       5.082860     -4.258977      3.923095
  C       5.484878     -5.571666      4.187513
  C       5.030325     -6.604574      3.366803
  C       4.182576     -6.326279      2.290211
  C       1.329556     -2.712305      0.486366
  C       0.226669     -1.931796      0.847223
  C      -7.840653     -4.950282      5.331268
  C      -7.047389     -4.145216      4.296587
  C      -7.946957     -3.662482      3.122660
  C      -9.023695     -2.707496      3.554524
  C     -10.350705     -3.122616      3.746898
  C     -11.325780     -2.237476      4.202830
  C     -11.010999     -0.899553      4.481836
  C     -12.072523      0.053658      4.984704
  C     -12.718607     -0.386369      6.282503
  C     -14.110868     -0.472307      6.402410
  C     -14.705475     -0.869987      7.603486
  C     -13.910647     -1.189130      8.705385
  C     -12.518581     -1.109498      8.596599
  C     -11.930039     -0.714538      7.395632
  C      -9.689558     -0.480621      4.287546
  C      -8.713521     -1.368278      3.831171
  C      -3.270884     -5.709415      7.507822
  C      -2.667529     -4.654042      6.570146
  C      -1.264098     -4.157508      7.037755
  C      -0.127599     -5.139413      6.930295
  C       0.022349     -6.207641      7.827142
  C       1.053136     -7.137018      7.672517
  C       1.976821     -7.028584      6.625524
  C       3.096640     -8.024509      6.468180
  C       4.461236     -7.556182      6.945474
  C       5.598027     -8.307070      6.609342
  C       6.870186     -7.907718      7.017129
  C       7.029427     -6.743206      7.775330
  C       5.904920     -5.992937      8.122144
  C       4.631385     -6.397259      7.710647
  C       1.852501     -5.941296      5.748886
  C       0.822255     -5.015749      5.904707
  H      -4.351840     -2.024345      0.019634
  H      -2.599929     -2.058721     -0.297948
  H      -3.372067     -0.555712      0.246975
  H      -3.903354     -1.488455      2.426518
  H      -1.662374     -0.420338      2.031385
  H      -1.838137     -1.472906      3.455016
  H      -0.837220     -3.703581      3.536418
  H       1.120224     -5.090404      2.899011
  H       3.439187     -4.188485      0.056114
  H       2.532354     -5.660503      0.397945
  H       3.913610     -2.958767      2.657980
  H       5.425218     -3.445110      4.565200
  H       6.133042     -5.790567      5.037019
  H       5.330110     -7.633914      3.572626
  H       3.824869     -7.140504      1.654635
  H       1.946890     -2.415461     -0.365610
  H      -0.009113     -1.033331      0.270991
  H      -7.181139     -5.263572      6.153927
  H      -8.661820     -4.351593      5.750198
  H      -8.283291     -5.852586      4.881629
  H      -6.674600     -3.230942      4.795858
  H      -7.279346     -3.174665      2.394424
  H      -8.398663     -4.535673      2.625210
  H     -10.619622     -4.160996      3.536661
  H     -12.349471     -2.589252      4.353654
  H     -11.618246      1.048769      5.121577
  H     -12.859539      0.173909      4.222583
  H     -14.736884     -0.225468      5.541156
  H     -15.792980     -0.933738      7.675477
  H     -14.371471     -1.502014      9.643913
  H     -11.888835     -1.359874      9.452587
  H     -10.841660     -0.668237      7.311699
  H      -9.422467      0.559119      4.494113
  H      -7.689088     -1.015942      3.683178
  H      -4.302155     -5.930486      7.196831
  H      -2.702814     -6.650110      7.498795
  H      -3.289696     -5.345739      8.546270
  H      -3.310715     -3.755778      6.656236
  H      -1.022268     -3.267982      6.436162
  H      -1.369303     -3.823983      8.084213
  H      -0.673943     -6.315571      8.661302
  H       1.145535     -7.963232      8.382501
  H       3.189879     -8.305964      5.406002
  H       2.836328     -8.951281      7.006813
  H       5.480629     -9.212475      6.007812
  H       7.742128     -8.502274      6.737494
  H       8.024250     -6.423825      8.090510
  H       6.016777     -5.081785      8.713151
  H       3.759777     -5.796162      7.974621
  H       2.577479     -5.812170      4.940809
  H       0.747783     -4.174733      5.212519
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655508-IRRZ/orca E -6402.001126734594
  N      -3.292868     -3.441571      2.129856
  C      -2.936664     -4.389820      1.071855
  C      -2.668632     -5.753355      1.695427
  N      -3.648316     -6.032611      2.787071
  C      -4.972410     -6.483801      2.252152
  C      -6.075219     -6.180765      3.260307
  N      -5.852399     -4.837743      3.813423
  Mo     -3.976287     -4.217556      3.826270
  N      -2.739458     -5.028165      5.159160
  C      -2.131396     -6.289224      4.727329
  C      -3.096578     -7.001389      3.782583
  H      -1.914177     -6.968757      5.568288
  H      -1.160604     -6.118669      4.225915
  H      -3.947971     -7.384876      4.361295
  H      -2.618850     -7.845919      3.252743
  H      -7.043115     -6.270537      2.732034
  H      -6.091102     -6.954531      4.055004
  H      -5.153587     -5.906823      1.334264
  H      -4.930525     -7.556434      1.989402
  H      -2.019791     -4.090536      0.533720
  H      -3.735299     -4.468058      0.304763
  H      -1.675936     -5.744666      2.162869
  H      -2.696626     -6.560098      0.939857
  C      -3.375493     -1.647101      0.362460
  C      -3.136650     -2.018238      1.830355
  C      -1.771538     -1.467507      2.356339
  C      -0.570009     -2.270684      1.949735
  C      -0.225575     -3.422916      2.677471
  C       0.863759     -4.206915      2.308789
  C       1.663650     -3.862795      1.209636
  C       2.864577     -4.708119      0.842821
  C       3.775795     -5.015456      2.013535
  C       4.235318     -3.986135      2.849212
  C       5.081148     -4.260862      3.924009
  C       5.482529     -5.573805      4.188154
  C       5.027692     -6.606295      3.367083
  C       4.180177     -6.327392      2.290482
  C       1.329079     -2.711232      0.487970
  C       0.226507     -1.930432      0.849029
  C      -7.839410     -4.951971      5.330786
  C      -7.047158     -4.146581      4.295541
  C      -7.947652     -3.664865      3.121840
  C      -9.024270     -2.709833      3.553893
  C     -10.350898     -3.125233      3.748299
  C     -11.325773     -2.239954      4.204386
  C     -11.011198     -0.901599      4.481527
  C     -12.072573      0.051777      4.984397
  C     -12.717392     -0.387097      6.283213
  C     -14.109534     -0.473026      6.404491
  C     -14.703001     -0.869590      7.606496
  C     -13.907134     -1.187639      8.707959
  C     -12.515175     -1.108022      8.597810
  C     -11.927773     -0.714113      7.395938
  C      -9.690142     -0.482384      4.285212
  C      -8.714301     -1.370179      3.828686
  C      -3.271098     -5.707662      7.505847
  C      -2.667352     -4.652309      6.568437
  C      -1.264071     -4.155805      7.036210
  C      -0.128056     -5.138461      6.930209
  C       0.021649     -6.205470      7.828567
  C       1.052163     -7.135296      7.675144
  C       1.975732     -7.028659      6.627823
  C       3.095267     -8.025070      6.471547
  C       4.460213     -7.556794      6.947646
  C       5.596873     -8.306806      6.609193
  C       6.869392     -7.907207      7.015630
  C       7.029130     -6.743380      7.774742
  C       5.904748     -5.993968      8.123854
  C       4.630858     -6.398442      7.713618
  C       1.851480     -5.942801      5.749467
  C       0.821457     -5.016764      5.904102
  H      -4.349859     -2.022212      0.017301
  H      -2.597539     -2.056402     -0.297989
  H      -3.370463     -0.553656      0.246562
  H      -3.904255     -1.487283      2.425203
  H      -1.662866     -0.419135      2.033423
  H      -1.840088     -1.473042      3.455969
  H      -0.839306     -3.703657      3.536617
  H       1.117860     -5.090774      2.899054
  H       3.437601     -4.189000      0.056626
  H       2.529892     -5.660502      0.398679
  H       3.912773     -2.959840      2.658888
  H       5.423931     -3.447283      4.566248
  H       6.130326     -5.793220      5.037810
  H       5.327248     -7.635770      3.572521
  H       3.822310     -7.141232      1.654501
  H       1.946792     -2.414198     -0.363668
  H      -0.008528     -1.031377      0.273409
  H      -7.179440     -5.264230      6.153474
  H      -8.661051     -4.353867      5.749626
  H      -8.281226     -5.854924      4.881656
  H      -6.674903     -3.231858      4.794382
  H      -7.280669     -3.177310      2.392862
  H      -8.399505     -4.538461      2.625252
  H     -10.619715     -4.163932      3.539502
  H     -12.349155     -2.591970      4.356744
  H     -11.618546      1.047207      5.119782
  H     -12.860303      0.170940      4.222834
  H     -14.736365     -0.227168      5.543550
  H     -15.790435     -0.933337      7.679557
  H     -14.367071     -1.499684      9.647201
  H     -11.884622     -1.357504      9.453464
  H     -10.839474     -0.667773      7.310971
  H      -9.423194      0.557695      4.490254
  H      -7.690181     -1.017605      3.679091
  H      -4.302421     -5.928313      7.194733
  H      -2.703267     -6.648511      7.496441
  H      -3.289765     -5.344368      8.544423
  H      -3.310495     -3.753982      6.654270
  H      -1.021536     -3.267153      6.433612
  H      -1.369346     -3.820835      8.082200
  H      -0.674448     -6.311878      8.663098
  H       1.144618     -7.960398      8.386416
  H       3.187866     -8.307898      5.409678
  H       2.834840     -8.951116      7.011417
  H       5.479087     -9.211615      6.006850
  H       7.741244     -8.501004      6.734101
  H       8.024247     -6.423883      8.088872
  H       6.016997     -5.083277      8.715497
  H       3.759285     -5.797937      7.979108
  H       2.576092     -5.815286      4.940805
  H       0.746872     -4.176936      5.210487
