125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655495-6PK7/orca E -6003.393705128535
  N      -3.363440     -3.225774      1.899195
  C      -3.649581     -4.018722      0.720454
  C      -3.226211     -5.465824      0.934945
  N      -3.713777     -5.933829      2.221647
  C      -5.122773     -6.297195      2.159370
  C      -5.751694     -6.072371      3.531705
  N      -5.438010     -4.742306      4.007665
  Mo     -3.527277     -4.282073      3.624135
  N      -2.265727     -5.590302      4.555478
  C      -1.719286     -6.410156      3.506808
  C      -2.879275     -7.027996      2.708442
  H      -1.055012     -7.208046      3.867146
  H      -1.114765     -5.789248      2.828145
  H      -3.469416     -7.643542      3.388454
  H      -2.525537     -7.661104      1.879394
  H      -6.829274     -6.256464      3.438141
  H      -5.366085     -6.831583      4.236386
  H      -5.615559     -5.624560      1.454019
  H      -5.258282     -7.334924      1.814804
  H      -3.117015     -3.663908     -0.173057
  H      -4.727443     -3.980748      0.470645
  H      -2.134640     -5.492113      0.956717
  H      -3.575789     -6.112139      0.112413
  C      -3.823443     -1.195686      0.533771
  C      -2.892292     -1.898323      1.551414
  C      -2.861420     -0.995813      2.786880
  C      -1.449994     -1.940490      0.957220
  C      -0.461349     -2.659796      1.873272
  C       0.787748     -3.182231      1.154164
  C       0.519660     -4.402796      0.275433
  C       1.737548     -4.712047     -0.604009
  C       3.049423     -4.376577      0.117043
  C       2.886540     -4.558245      1.622172
  C       1.871113     -3.552450      2.181101
  C      -6.111361     -2.743044      5.235648
  C      -6.571836     -4.053301      4.589616
  C      -7.256123     -4.888247      5.698501
  C      -7.647482     -3.702636      3.517382
  C      -7.101925     -2.778745      2.431853
  C      -7.954789     -2.688401      1.158111
  C      -9.408398     -2.317609      1.456457
  C     -10.146260     -1.938558      0.166374
  C      -9.654792     -2.767654     -1.027989
  C      -9.161690     -4.131935     -0.558427
  C      -7.913625     -3.975558      0.318446
  C      -3.103485     -5.376946      6.834777
  C      -2.167555     -6.146585      5.887857
  C      -2.627532     -7.625837      5.971910
  C      -0.705737     -6.089407      6.427896
  C      -0.077237     -4.701012      6.324879
  C       1.448090     -4.691262      6.472635
  C       1.897224     -5.211447      7.840084
  C       3.417613     -5.169502      7.973529
  C       3.940341     -3.751587      7.765889
  C       3.504309     -3.228150      6.401217
  C       1.984494     -3.270548      6.274553
  H      -4.843653     -1.211893      0.910570
  H      -3.809191     -1.673767     -0.442362
  H      -3.516264     -0.160414      0.400316
  H      -2.586575      0.017003      2.498792
  H      -2.127049     -1.366632      3.491884
  H      -3.850788     -0.975329      3.238420
  H      -1.480938     -2.443810     -0.010499
  H      -1.115409     -0.917149      0.772670
  H      -0.991749     -3.489094      2.365170
  H      -0.130187     -1.969865      2.653053
  H       1.163555     -2.378043      0.510745
  H      -0.353394     -4.242650     -0.359084
  H       0.302780     -5.255782      0.923291
  H       1.722523     -5.770224     -0.875483
  H       1.678987     -4.137529     -1.531270
  H       3.334705     -3.341803     -0.083531
  H       3.852707     -5.015296     -0.256161
  H       2.552775     -5.579397      1.819091
  H       3.849482     -4.428417      2.120378
  H       1.391282     -3.983294      3.063046
  H       2.387357     -2.643412      2.497766
  H      -5.634926     -2.945566      6.191147
  H      -5.407486     -2.255391      4.567333
  H      -6.964238     -2.091787      5.412217
  H      -7.959622     -4.267508      6.249262
  H      -6.506506     -5.264683      6.391770
  H      -7.803189     -5.736398      5.293561
  H      -8.495743     -3.235006      4.021798
  H      -8.012925     -4.625807      3.064789
  H      -7.010561     -1.770228      2.840895
  H      -6.092733     -3.122713      2.176377
  H      -7.530922     -1.876658      0.554047
  H      -9.443281     -1.481124      2.157220
  H      -9.902879     -3.165618      1.931989
  H      -9.996710     -0.877882     -0.046970
  H     -11.217987     -2.093780      0.309771
  H     -10.460134     -2.886465     -1.755885
  H      -8.833076     -2.252768     -1.530578
  H      -9.959220     -4.621677      0.004293
  H      -8.931308     -4.766361     -1.417488
  H      -7.023408     -3.953807     -0.315872
  H      -7.827559     -4.846686      0.970188
  H      -3.377135     -5.999191      7.684791
  H      -2.626642     -4.483125      7.223871
  H      -4.001810     -5.114466      6.273891
  H      -2.055441     -8.282115      5.320741
  H      -2.505683     -7.988545      6.991249
  H      -3.680951     -7.698224      5.707006
  H      -0.709104     -6.428973      7.465152
  H      -0.096261     -6.790635      5.851517
  H      -0.497847     -4.046697      7.092426
  H      -0.340512     -4.292967      5.341354
  H       1.879229     -5.336606      5.697706
  H       1.447371     -4.595846      8.623519
  H       1.552446     -6.237350      7.980449
  H       3.711982     -5.535545      8.960281
  H       3.863714     -5.831010      7.226192
  H       5.030285     -3.740072      7.840859
  H       3.544102     -3.100292      8.548989
  H       3.859542     -2.204239      6.262232
  H       3.951272     -3.846197      5.618906
  H       1.686214     -2.898133      5.292285
  H       1.543778     -2.614113      7.029686
  N      -3.304350     -2.667054      4.994871
  H      -2.331864     -2.391908      5.124970
  H      -3.660802     -2.886567      5.923912
  H      -3.796635     -1.826177      4.696639
  N      -1.534355     -3.545560      3.473433
  N      -0.205741     -3.054551      3.372965
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655495-6PK7/orca E -6003.439666416825
  N      -3.340296     -3.178344      1.931036
  C      -3.629598     -3.981268      0.751188
  C      -3.215628     -5.431407      0.974036
  N      -3.718578     -5.899476      2.266784
  C      -5.136635     -6.253903      2.190904
  C      -5.769009     -6.027789      3.557102
  N      -5.451338     -4.691310      4.041608
  Mo     -3.519933     -4.236995      3.674959
  N      -2.287986     -5.575321      4.625194
  C      -1.742300     -6.406867      3.577701
  C      -2.897588     -7.009521      2.767754
  H      -1.094936     -7.217507      3.946820
  H      -1.118715     -5.795677      2.903624
  H      -3.505058     -7.617262      3.444163
  H      -2.544703     -7.650286      1.940930
  H      -6.849597     -6.205483      3.454796
  H      -5.393974     -6.792980      4.263431
  H      -5.620446     -5.576723      1.479153
  H      -5.276376     -7.292014      1.843994
  H      -3.088435     -3.634355     -0.142681
  H      -4.707585     -3.938376      0.492339
  H      -2.121815     -5.467876      1.002668
  H      -3.566628     -6.078330      0.150317
  C      -3.776641     -1.153972      0.532622
  C      -2.850191     -1.844830      1.563206
  C      -2.813121     -0.909467      2.773977
  C      -1.398282     -1.901032      0.976340
  C      -0.400167     -2.627422      1.885085
  C       0.860645     -3.142529      1.124069
  C       0.550021     -4.350879      0.233818
  C       1.720671     -4.647311     -0.720950
  C       3.077573     -4.323240     -0.077338
  C       3.004291     -4.529966      1.431705
  C       2.018849     -3.538753      2.075311
  C      -6.267885     -2.712843      5.279669
  C      -6.633236     -4.039418      4.609438
  C      -7.300974     -4.918961      5.693909
  C      -7.693972     -3.725379      3.509169
  C      -7.170829     -2.764191      2.440811
  C      -7.999239     -2.706642      1.147413
  C      -9.479341     -2.411235      1.410358
  C     -10.205522     -2.062030      0.100717
  C      -9.641913     -2.859709     -1.088816
  C      -9.089220     -4.202527     -0.613683
  C      -7.871116     -3.986610      0.298826
  C      -3.138039     -5.318825      6.904926
  C      -2.216788     -6.126455      5.969037
  C      -2.715101     -7.593629      6.069644
  C      -0.753127     -6.100161      6.505401
  C      -0.088771     -4.730380      6.372518
  C       1.438869     -4.756964      6.503736
  C       1.896596     -5.258886      7.878346
  C       3.422799     -5.252085      7.991663
  C       3.980697     -3.850893      7.740610
  C       3.536206     -3.347996      6.367144
  C       2.010759     -3.355628      6.261403
  H      -4.802778     -1.156259      0.909351
  H      -3.765026     -1.651090     -0.439661
  H      -3.460892     -0.118596      0.381100
  H      -2.529720      0.096611      2.454820
  H      -2.081112     -1.260214      3.497147
  H      -3.807918     -0.865088      3.221949
  H      -1.418710     -2.416083      0.010601
  H      -1.067731     -0.872175      0.786631
  H      -0.962789     -3.484878      2.397047
  H      -0.070530     -1.919615      2.689586
  H       1.209610     -2.319758      0.480651
  H      -0.357283     -4.179808     -0.355644
  H       0.362897     -5.216742      0.881434
  H       1.688156     -5.704333     -1.010779
  H       1.607097     -4.054942     -1.636532
  H       3.351093     -3.281036     -0.279474
  H       3.860252     -4.955770     -0.511601
  H       2.683373     -5.559708      1.630489
  H       3.998668     -4.407317      1.875380
  H       1.603815     -3.994265      2.976341
  H       2.553089     -2.631718      2.382237
  H      -5.805689     -2.894386      6.252098
  H      -5.579547     -2.173251      4.636081
  H      -7.166569     -2.112346      5.436822
  H      -8.050665     -4.337183      6.236064
  H      -6.547152     -5.267071      6.405286
  H      -7.798226     -5.792707      5.266235
  H      -8.578921     -3.302509      3.998308
  H      -8.004863     -4.665115      3.039221
  H      -7.137962     -1.751750      2.860857
  H      -6.137718     -3.053992      2.203631
  H      -7.601619     -1.867439      0.557119
  H      -9.575129     -1.579966      2.118329
  H      -9.943617     -3.289912      1.871135
  H     -10.105668     -0.989727     -0.103556
  H     -11.275124     -2.272899      0.216320
  H     -10.423829     -3.014511     -1.840563
  H      -8.832733     -2.297702     -1.570257
  H      -9.876902     -4.739539     -0.072010
  H      -8.804548     -4.821364     -1.472420
  H      -6.963844     -3.914557     -0.313945
  H      -7.755025     -4.859890      0.950455
  H      -3.432274     -5.924161      7.765810
  H      -2.638588     -4.426591      7.286450
  H      -4.033658     -5.036768      6.341345
  H      -2.154928     -8.274405      5.424841
  H      -2.604787     -7.949123      7.098290
  H      -3.774407     -7.644971      5.801241
  H      -0.759858     -6.428673      7.550937
  H      -0.163071     -6.828596      5.933819
  H      -0.486746     -4.044794      7.131572
  H      -0.351448     -4.335489      5.381986
  H       1.844008     -5.433051      5.735077
  H       1.471051     -4.610781      8.656098
  H       1.525482     -6.275586      8.049304
  H       3.723320     -5.604154      8.986156
  H       3.843205     -5.945588      7.251905
  H       5.075663     -3.865362      7.801270
  H       3.611649     -3.167528      8.516182
  H       3.917005     -2.333868      6.195504
  H       3.957787     -3.999160      5.590843
  H       1.704089     -3.000484      5.269162
  H       1.594911     -2.666423      7.008436
  N      -3.279470     -2.623728      5.083376
  H      -2.296946     -2.374727      5.215374
  H      -3.645682     -2.847722      6.011519
  H      -3.751340     -1.766917      4.801511
  N      -1.507079     -3.527277      3.526375
  N      -0.172193     -3.031774      3.430695
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655495-6PK7/orca E -6003.470591505126
  N      -3.341430     -3.181407      1.919249
  C      -3.626587     -4.004507      0.744328
  C      -3.203030     -5.451232      0.983398
  N      -3.713909     -5.917175      2.286592
  C      -5.140705     -6.275188      2.204182
  C      -5.775362     -6.044031      3.566414
  N      -5.453320     -4.694494      4.047947
  Mo     -3.514828     -4.232444      3.689174
  N      -2.302136     -5.586673      4.668545
  C      -1.748184     -6.430401      3.626861
  C      -2.893916     -7.032643      2.808580
  H      -1.111026     -7.245324      4.010523
  H      -1.110421     -5.827719      2.954605
  H      -3.513232     -7.632998      3.485092
  H      -2.538881     -7.682462      1.987121
  H      -6.856639     -6.221772      3.461382
  H      -5.404476     -6.807940      4.277953
  H      -5.620589     -5.601269      1.482990
  H      -5.277568     -7.316240      1.860981
  H      -3.083533     -3.663778     -0.152843
  H      -4.705252     -3.972739      0.478595
  H      -2.106948     -5.487193      1.017799
  H      -3.550443     -6.107748      0.164047
  C      -3.782288     -1.171021      0.498985
  C      -2.850851     -1.840413      1.538365
  C      -2.821796     -0.889625      2.740506
  C      -1.391320     -1.883472      0.953641
  C      -0.365920     -2.599515      1.846097
  C       0.905146     -3.086707      1.074133
  C       0.602031     -4.297721      0.179602
  C       1.765522     -4.572149     -0.795904
  C       3.130531     -4.225680     -0.172135
  C       3.083784     -4.436092      1.340334
  C       2.087523     -3.464730      2.006103
  C      -6.260784     -2.696217      5.274261
  C      -6.639912     -4.027911      4.613658
  C      -7.310057     -4.895761      5.705912
  C      -7.698343     -3.715229      3.509029
  C      -7.178650     -2.763519      2.426685
  C      -8.015422     -2.715112      1.136708
  C      -9.496136     -2.412078      1.400260
  C     -10.227726     -2.074747      0.086182
  C      -9.669271     -2.887784     -1.100812
  C      -9.115754     -4.229295     -0.614401
  C      -7.893208     -4.005492      0.296094
  C      -3.167500     -5.289575      6.947143
  C      -2.253729     -6.126868      6.026130
  C      -2.774811     -7.585558      6.138727
  C      -0.791409     -6.115412      6.566898
  C      -0.101327     -4.759069      6.414998
  C       1.427251     -4.808901      6.543053
  C       1.886824     -5.297575      7.924685
  C       3.416643     -5.314598      8.032581
  C       4.000341     -3.926382      7.751259
  C       3.555015     -3.438061      6.369529
  C       2.026183     -3.422260      6.270311
  H      -4.813744     -1.177413      0.874850
  H      -3.765770     -1.680664     -0.471728
  H      -3.474511     -0.130564      0.335284
  H      -2.545191      0.117854      2.406917
  H      -2.087071     -1.219222      3.478519
  H      -3.822104     -0.842742      3.188840
  H      -1.396985     -2.405223     -0.012413
  H      -1.082357     -0.843564      0.763402
  H      -0.952189     -3.500116      2.382340
  H      -0.054605     -1.865327      2.671101
  H       1.234198     -2.251208      0.429678
  H      -0.319448     -4.140963     -0.398255
  H       0.436356     -5.170917      0.830091
  H       1.746233     -5.631827     -1.090446
  H       1.625850     -3.977910     -1.710899
  H       3.383466     -3.174712     -0.377410
  H       3.920318     -4.843324     -0.623028
  H       2.784185     -5.475861      1.542263
  H       4.084660     -4.297002      1.772438
  H       1.693699     -3.931133      2.915630
  H       2.609352     -2.545460      2.311005
  H      -5.793368     -2.870740      6.251460
  H      -5.568631     -2.154329      4.626336
  H      -7.157866     -2.086148      5.430266
  H      -8.059037     -4.303673      6.247031
  H      -6.554048     -5.242610      6.422374
  H      -7.815472     -5.774391      5.287572
  H      -8.582551     -3.284004      4.000070
  H      -8.017463     -4.660518      3.047164
  H      -7.138957     -1.743694      2.838743
  H      -6.144945     -3.056782      2.183414
  H      -7.616836     -1.880130      0.535528
  H      -9.588815     -1.571896      2.104009
  H      -9.963107     -3.287748      1.873792
  H     -10.126774     -1.001170     -0.129136
  H     -11.301039     -2.281718      0.207017
  H     -10.455357     -3.047384     -1.851832
  H      -8.858297     -2.329735     -1.592423
  H      -9.905049     -4.763127     -0.063925
  H      -8.834331     -4.859694     -1.469747
  H      -6.983855     -3.940753     -0.320385
  H      -7.775117     -4.875783      0.957581
  H      -3.477209     -5.878264      7.819008
  H      -2.654951     -4.394329      7.319601
  H      -4.062314     -4.997386      6.380842
  H      -2.216911     -8.282600      5.501449
  H      -2.675962     -7.933928      7.175699
  H      -3.837463     -7.628382      5.862697
  H      -0.804759     -6.434794      7.619551
  H      -0.211807     -6.864667      6.003631
  H      -0.487606     -4.050092      7.165017
  H      -0.360332     -4.373819      5.417964
  H       1.817549     -5.507342      5.780940
  H       1.473828     -4.626050      8.695775
  H       1.496211     -6.307310      8.117112
  H       3.717642     -5.656511      9.034386
  H       3.822712     -6.031600      7.301270
  H       5.098757     -3.958746      7.808031
  H       3.647244     -3.219605      8.519253
  H       3.954554     -2.431386      6.175209
  H       3.962445     -4.112509      5.599352
  H       1.716925     -3.079547      5.270163
  H       1.623892     -2.709300      7.008981
  N      -3.303069     -2.598715      5.126342
  H      -2.315976     -2.359273      5.260938
  H      -3.681033     -2.824708      6.052963
  H      -3.772255     -1.736603      4.845851
  N      -1.491067     -3.527405      3.536036
  N      -0.169384     -3.008124      3.445985
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655495-6PK7/orca E -6003.496299445090
  N      -3.340106     -3.167108      1.918396
  C      -3.630911     -4.004122      0.751583
  C      -3.204809     -5.449792      1.001591
  N      -3.719740     -5.911084      2.312971
  C      -5.153297     -6.261554      2.228528
  C      -5.783446     -6.023048      3.588862
  N      -5.450983     -4.667429      4.065119
  Mo     -3.502968     -4.209456      3.710656
  N      -2.319885     -5.591243      4.711024
  C      -1.768151     -6.448672      3.674701
  C      -2.911208     -7.037736      2.849888
  H      -1.147587     -7.272506      4.069642
  H      -1.113746     -5.859301      3.004126
  H      -3.545994     -7.625449      3.525029
  H      -2.563248     -7.696592      2.031703
  H      -6.866809     -6.192467      3.485595
  H      -5.419715     -6.786363      4.304601
  H      -5.626492     -5.587699      1.501307
  H      -5.293694     -7.303304      1.888075
  H      -3.088454     -3.670791     -0.149833
  H      -4.710391     -3.976709      0.484678
  H      -2.107960     -5.493138      1.037417
  H      -3.556514     -6.111794      0.187917
  C      -3.777438     -1.168100      0.488340
  C      -2.843856     -1.827009      1.530170
  C      -2.814172     -0.871429      2.729879
  C      -1.384175     -1.862365      0.941743
  C      -0.334613     -2.575723      1.810445
  C       0.936350     -3.037392      1.031925
  C       0.637626     -4.245205      0.129921
  C       1.793801     -4.498842     -0.861903
  C       3.163799     -4.137495     -0.251653
  C       3.138349     -4.355463      1.262067
  C       2.134642     -3.402356      1.947150
  C      -6.294833     -2.658092      5.276913
  C      -6.649439     -3.999773      4.624173
  C      -7.312986     -4.868586      5.717305
  C      -7.700742     -3.708012      3.509011
  C      -7.189967     -2.758487      2.419240
  C      -8.022293     -2.734539      1.125565
  C      -9.509896     -2.449447      1.374644
  C     -10.238397     -2.138398      0.050338
  C      -9.660058     -2.957216     -1.125946
  C      -9.087912     -4.285643     -0.621878
  C      -7.875196     -4.032518      0.296815
  C      -3.186651     -5.256749      6.988073
  C      -2.291673     -6.123978      6.076686
  C      -2.842548     -7.570004      6.195767
  C      -0.829973     -6.135033      6.616019
  C      -0.114933     -4.793146      6.446573
  C       1.413493     -4.865428      6.564963
  C       1.880687     -5.345321      7.948300
  C       3.412276     -5.384965      8.044385
  C       4.017826     -4.010410      7.735964
  C       3.565969     -3.531703      6.351554
  C       2.035577     -3.493328      6.265034
  H      -4.810879     -1.173624      0.864747
  H      -3.761354     -1.684623     -0.481046
  H      -3.472277     -0.125949      0.316687
  H      -2.539446      0.136597      2.390173
  H      -2.078822     -1.190734      3.475820
  H      -3.816023     -0.819516      3.180834
  H      -1.384920     -2.383216     -0.027208
  H      -1.090665     -0.814859      0.755551
  H      -0.946118     -3.513761      2.369428
  H      -0.042566     -1.825430      2.649030
  H       1.250388     -2.192296      0.388285
  H      -0.294318     -4.097135     -0.436360
  H       0.488106     -5.125506      0.778229
  H       1.784622     -5.558042     -1.164501
  H       1.634153     -3.900851     -1.773077
  H       3.400281     -3.080381     -0.455010
  H       3.957924     -4.740787     -0.717517
  H       2.856386     -5.402305      1.462917
  H       4.142787     -4.205224      1.685812
  H       1.757290     -3.878332      2.861350
  H       2.646076     -2.475637      2.253129
  H      -5.828256     -2.813972      6.260025
  H      -5.611986     -2.100060      4.630666
  H      -7.205257     -2.062088      5.423860
  H      -8.074454     -4.282439      6.251787
  H      -6.555559     -5.200834      6.442174
  H      -7.806083     -5.758589      5.303214
  H      -8.594904     -3.284747      3.992978
  H      -8.006741     -4.662968      3.053770
  H      -7.164526     -1.732562      2.822437
  H      -6.149740     -3.037463      2.180804
  H      -7.631647     -1.898965      0.517369
  H      -9.620927     -1.602947      2.070873
  H      -9.968358     -3.327677      1.856445
  H     -10.152882     -1.064160     -0.176066
  H     -11.311051     -2.359448      0.165946
  H     -10.438932     -3.135508     -1.882303
  H      -8.853670     -2.390887     -1.619725
  H      -9.873419     -4.828063     -0.070597
  H      -8.790991     -4.922639     -1.468804
  H      -6.960332     -3.960239     -0.313441
  H      -7.746839     -4.895328      0.969141
  H      -3.509711     -5.828881      7.868426
  H      -2.655107     -4.365467      7.350613
  H      -4.079666     -4.948490      6.424435
  H      -2.294393     -8.281269      5.561927
  H      -2.753607     -7.916345      7.236561
  H      -3.907024     -7.597233      5.916197
  H      -0.845772     -6.447952      7.672820
  H      -0.266290     -6.903031      6.057824
  H      -0.485425     -4.065542      7.190047
  H      -0.375276     -4.413540      5.445949
  H       1.785447     -5.581507      5.806978
  H       1.483832     -4.655564      8.715038
  H       1.473341     -6.346549      8.159644
  H       3.718000     -5.719581      9.048918
  H       3.800642     -6.120580      7.318992
  H       5.117587     -4.059727      7.784299
  H       3.684154     -3.285527      8.498728
  H       3.981498     -2.533826      6.137653
  H       3.955726     -4.223884      5.584915
  H       1.719876     -3.159102      5.262313
  H       1.650276     -2.761787      6.997918
  N      -3.281004     -2.562559      5.176635
  H      -2.284994     -2.351793      5.300885
  H      -3.662064     -2.786153      6.102274
  H      -3.735175     -1.688615      4.905903
  N      -1.470560     -3.523361      3.550609
  N      -0.179660     -2.997651      3.463782
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655495-6PK7/orca E -6003.523856202722
  N      -3.337858     -3.163716      1.913747
  C      -3.629879     -4.015671      0.756639
  C      -3.198174     -5.458959      1.018815
  N      -3.717704     -5.914700      2.336780
  C      -5.155825     -6.260706      2.247987
  C      -5.785893     -6.013892      3.604721
  N      -5.446430     -4.652600      4.074653
  Mo     -3.491050     -4.196534      3.727689
  N      -2.333714     -5.597246      4.751846
  C      -1.780347     -6.466736      3.722910
  C      -2.918176     -7.047779      2.890588
  H      -1.173777     -7.296014      4.130129
  H      -1.111253     -5.888770      3.054557
  H      -3.566403     -7.624190      3.563928
  H      -2.573607     -7.714944      2.077166
  H      -6.870269     -6.177350      3.501116
  H      -5.429099     -6.774848      4.326201
  H      -5.622253     -5.589024      1.513485
  H      -5.297013     -7.303742      1.911250
  H      -3.087881     -3.688941     -0.148309
  H      -4.709767     -3.995908      0.487624
  H      -2.100688     -5.506302      1.057253
  H      -3.551206     -6.127680      0.210762
  C      -3.778213     -1.178621      0.470993
  C      -2.841129     -1.824679      1.515832
  C      -2.814198     -0.862365      2.710832
  C      -1.382859     -1.848759      0.924154
  C      -0.315908     -2.558458      1.776255
  C       0.958542     -2.990610      0.996579
  C       0.671015     -4.194218      0.084429
  C       1.823835     -4.422628     -0.918850
  C       3.194600     -4.044261     -0.316252
  C       3.185645     -4.272280      1.197403
  C       2.170485     -3.341323      1.899130
  C      -6.305467     -2.630012      5.269806
  C      -6.651727     -3.978114      4.626852
  C      -7.313715     -4.841214      5.723588
  C      -7.697620     -3.698257      3.504792
  C      -7.191801     -2.755911      2.405810
  C      -8.025883     -2.748741      1.112883
  C      -9.515679     -2.467757      1.356716
  C     -10.245457     -2.175251      0.027456
  C      -9.662332     -3.004281     -1.141316
  C      -9.082187     -4.324784     -0.623591
  C      -7.871755     -4.054983      0.295215
  C      -3.204149     -5.227566      7.025148
  C      -2.324400     -6.120907      6.125095
  C      -2.900123     -7.555284      6.251756
  C      -0.864000     -6.150692      6.664731
  C      -0.126979     -4.823004      6.476749
  C       1.400604     -4.916398      6.587088
  C       1.873911     -5.384476      7.973131
  C       3.406294     -5.445478      8.059088
  C       4.031880     -4.085555      7.722285
  C       3.574820     -3.619674      6.334237
  C       2.043791     -3.559736      6.258546
  H      -4.813164     -1.185361      0.847626
  H      -3.760863     -1.702444     -0.496147
  H      -3.478279     -0.134754      0.290803
  H      -2.544704      0.146101      2.363520
  H      -2.077458     -1.168034      3.463651
  H      -3.817211     -0.808424      3.163850
  H      -1.375052     -2.367907     -0.047889
  H      -1.106953     -0.793274      0.742023
  H      -0.945377     -3.530154      2.354762
  H      -0.051186     -1.796355      2.628938
  H       1.258489     -2.134766      0.356135
  H      -0.268755     -4.056034     -0.473699
  H       0.537235     -5.082538      0.727851
  H       1.828384     -5.480255     -1.231296
  H       1.646891     -3.820061     -1.825206
  H       3.412586     -2.980800     -0.514539
  H       3.995528     -4.630416     -0.794638
  H       2.923329     -5.326426      1.394141
  H       4.191393     -4.109023      1.616064
  H       1.809104     -3.829367      2.815361
  H       2.668342     -2.407131      2.209312
  H      -5.839277     -2.772055      6.257003
  H      -5.626636     -2.065000      4.622949
  H      -7.221536     -2.038191      5.409801
  H      -8.080702     -4.254228      6.252566
  H      -6.556408     -5.164594      6.454786
  H      -7.803006     -5.738072      5.316153
  H      -8.595592     -3.275157      3.985012
  H      -8.000724     -4.659196      3.057168
  H      -7.169696     -1.724674      2.799529
  H      -6.149154     -3.030245      2.167814
  H      -7.638775     -1.916555      0.495831
  H      -9.632538     -1.614556      2.045827
  H      -9.971000     -3.343833      1.848881
  H     -10.166125     -1.101746     -0.210061
  H     -11.318361     -2.400077      0.144304
  H     -10.439969     -3.193407     -1.897816
  H      -8.858233     -2.437775     -1.641651
  H      -9.865665     -4.867663     -0.067046
  H      -8.781135     -4.970457     -1.463765
  H      -6.955007     -3.984141     -0.314382
  H      -7.738132     -4.911270      0.976963
  H      -3.539294     -5.784062      7.912732
  H      -2.657241     -4.339764      7.378669
  H      -4.094476     -4.906360      6.462227
  H      -2.359694     -8.279431      5.623083
  H      -2.820788     -7.897641      7.296295
  H      -3.965393     -7.570133      5.968104
  H      -0.882423     -6.455844      7.725493
  H      -0.314370     -6.935725      6.113167
  H      -0.482824     -4.077056      7.211750
  H      -0.388131     -4.451301      5.472051
  H       1.755440     -5.650317      5.835576
  H       1.492353     -4.676110      8.733155
  H       1.451179     -6.376310      8.204389
  H       3.715906     -5.770541      9.066793
  H       3.777991     -6.199783      7.341910
  H       5.132233     -4.150958      7.763501
  H       3.716358     -3.342312      8.477336
  H       4.005134     -2.631519      6.099654
  H       3.947935     -4.330182      5.573803
  H       1.722743     -3.236339      5.252514
  H       1.674558     -2.809328      6.983184
  N      -3.271048     -2.535471      5.219914
  H      -2.269024     -2.347742      5.337347
  H      -3.657466     -2.758064      6.143285
  H      -3.714070     -1.653208      4.956159
  N      -1.458241     -3.521913      3.570994
  N      -0.212277     -2.997967      3.487584
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655495-6PK7/orca E -6003.546909291312
  N      -3.336655     -3.170791      1.904072
  C      -3.629159     -4.038325      0.757134
  C      -3.189030     -5.477486      1.032040
  N      -3.712147     -5.927423      2.356502
  C      -5.154357     -6.270870      2.263638
  C      -5.785060     -6.015408      3.616444
  N      -5.440566     -4.647719      4.078999
  Mo     -3.478611     -4.191534      3.739812
  N      -2.348823     -5.611010      4.788249
  C      -1.790136     -6.490699      3.768053
  C      -2.920138     -7.065573      2.926407
  H      -1.197143     -7.324291      4.188262
  H      -1.106029     -5.922631      3.103891
  H      -3.581076     -7.632671      3.596460
  H      -2.576910     -7.739421      2.117345
  H      -6.870087     -6.174464      3.512482
  H      -5.434177     -6.772786      4.344292
  H      -5.614742     -5.602706      1.521274
  H      -5.294897     -7.315647      1.931526
  H      -3.088227     -3.717860     -0.151560
  H      -4.709481     -4.028108      0.486190
  H      -2.090845     -5.526470      1.073248
  H      -3.542022     -6.154265      0.230254
  C      -3.775763     -1.207541      0.439769
  C      -2.837986     -1.835449      1.492990
  C      -2.816483     -0.859900      2.677738
  C      -1.379435     -1.851385      0.901482
  C      -0.290701     -2.543652      1.743028
  C       0.990198     -2.947979      0.968233
  C       0.720738     -4.157478      0.057415
  C       1.871735     -4.364182     -0.954019
  C       3.240166     -3.955425     -0.361533
  C       3.247799     -4.178583      1.154110
  C       2.216068     -3.268970      1.862773
  C      -6.308328     -2.617331      5.267199
  C      -6.651291     -3.968083      4.628741
  C      -7.310901     -4.828704      5.727099
  C      -7.693361     -3.692331      3.503158
  C      -7.192420     -2.752801      2.398818
  C      -8.032728     -2.750755      1.109716
  C      -9.522436     -2.467974      1.355187
  C     -10.256554     -2.182274      0.025413
  C      -9.676654     -3.017053     -1.142881
  C      -9.093356     -4.335642     -0.621769
  C      -7.880925     -4.060972      0.294757
  C      -3.225629     -5.206360      7.055652
  C      -2.358677     -6.124256      6.168822
  C      -2.955480     -7.547928      6.304902
  C      -0.900034     -6.167366      6.708820
  C      -0.147648     -4.851454      6.498929
  C       1.379323     -4.958654      6.600580
  C       1.862021     -5.409797      7.989702
  C       3.395250     -5.484770      8.064902
  C       4.033771     -4.138057      7.696352
  C       3.568030     -3.690112      6.304318
  C       2.036351     -3.615946      6.240202
  H      -4.812997     -1.213491      0.814317
  H      -3.755009     -1.743643     -0.522218
  H      -3.480441     -0.163084      0.246310
  H      -2.551123      0.146857      2.317803
  H      -2.080470     -1.147979      3.440499
  H      -3.821797     -0.801256      3.129762
  H      -1.360722     -2.377459     -0.068698
  H      -1.123355     -0.789488      0.714474
  H      -0.940534     -3.548304      2.348307
  H      -0.057185     -1.764241      2.601106
  H       1.272553     -2.086849      0.322654
  H      -0.226909     -4.039903     -0.494459
  H       0.607157     -5.048025      0.704218
  H       1.895994     -5.422886     -1.266023
  H       1.674990     -3.767310     -1.861426
  H       3.433900     -2.886819     -0.564687
  H       4.051020     -4.524480     -0.846123
  H       3.010974     -5.239067      1.356487
  H       4.253211     -3.992717      1.566914
  H       1.872504     -3.761912      2.785105
  H       2.694747     -2.322057      2.168961
  H      -5.841463     -2.751354      6.256970
  H      -5.632637     -2.044741      4.621068
  H      -7.227934     -2.027570      5.404271
  H      -8.081006     -4.241587      6.254698
  H      -6.552686     -5.147570      6.461482
  H      -7.799044     -5.729726      5.323890
  H      -8.593043     -3.269473      3.983517
  H      -7.997109     -4.656118      3.059101
  H      -7.168106     -1.718845      2.789250
  H      -6.149330     -3.025285      2.155996
  H      -7.647273     -1.920260      0.487429
  H      -9.638504     -1.611768      2.042719
  H      -9.977272     -3.342498      1.853941
  H     -10.178967     -1.108542     -0.216859
  H     -11.330373     -2.406312      0.145788
  H     -10.456472     -3.208431     -1.898032
  H      -8.873752     -2.451296     -1.648909
  H      -9.875638     -4.878527     -0.060806
  H      -8.794124     -4.986157     -1.460136
  H      -6.963880     -3.992533     -0.316611
  H      -7.744275     -4.915488      0.980180
  H      -3.570843     -5.746305      7.951285
  H      -2.666158     -4.320027      7.398415
  H      -4.113895     -4.876112      6.492500
  H      -2.420942     -8.284422      5.682812
  H      -2.885269     -7.884383      7.353657
  H      -4.021197     -7.553477      6.016686
  H      -0.919238     -6.463100      7.773973
  H      -0.361824     -6.967741      6.165037
  H      -0.491443     -4.087637      7.223825
  H      -0.412792     -4.490911      5.489589
  H       1.719794     -5.710066      5.857391
  H       1.493006     -4.683393      8.741330
  H       1.429128     -6.393173      8.243245
  H       3.711115     -5.796580      9.076050
  H       3.753202     -6.257225      7.357862
  H       5.134794     -4.214397      7.729943
  H       3.733752     -3.376674      8.441835
  H       4.007858     -2.710697      6.046688
  H       3.927209     -4.418417      5.551778
  H       1.707344     -3.306850      5.230627
  H       1.680384     -2.847274      6.954846
  N      -3.266124     -2.519013      5.259808
  H      -2.259269     -2.352012      5.371558
  H      -3.657440     -2.743348      6.180490
  H      -3.700318     -1.629407      5.004395
  N      -1.445352     -3.521075      3.588688
  N      -0.242192     -2.988992      3.507099
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655495-6PK7/orca E -6003.581934174567
  N      -3.343207     -3.173735      1.901263
  C      -3.630095     -4.041415      0.760352
  C      -3.179619     -5.474557      1.032828
  N      -3.697544     -5.921232      2.352709
  C      -5.134390     -6.266294      2.259414
  C      -5.770651     -6.009626      3.610579
  N      -5.430555     -4.645952      4.069468
  Mo     -3.474067     -4.190475      3.737060
  N      -2.337820     -5.598422      4.782322
  C      -1.772556     -6.473685      3.764550
  C      -2.902446     -7.052298      2.920611
  H      -1.174984     -7.302556      4.184377
  H      -1.092301     -5.901822      3.102840
  H      -3.560613     -7.622272      3.588921
  H      -2.556055     -7.722736      2.111953
  H      -6.854626     -6.169954      3.504132
  H      -5.420700     -6.764492      4.341012
  H      -5.594735     -5.599778      1.517475
  H      -5.271399     -7.311080      1.927405
  H      -3.094447     -3.717596     -0.148817
  H      -4.710319     -4.038826      0.493823
  H      -2.082060     -5.516599      1.070970
  H      -3.530348     -6.153535      0.232614
  C      -3.811849     -1.221408      0.431453
  C      -2.861781     -1.846328      1.477583
  C      -2.838624     -0.873133      2.664196
  C      -1.418598     -1.857067      0.868525
  C      -0.352316     -2.558755      1.727011
  C       0.931035     -2.954460      0.968566
  C       0.685961     -4.158617      0.047821
  C       1.858363     -4.355242     -0.937545
  C       3.209374     -3.945816     -0.311266
  C       3.184906     -4.177124      1.202199
  C       2.136030     -3.274732      1.890508
  C      -6.269566     -2.607386      5.243802
  C      -6.630682     -3.957226      4.614686
  C      -7.298595     -4.804994      5.718648
  C      -7.674289     -3.679829      3.491078
  C      -7.168476     -2.754434      2.379363
  C      -8.016247     -2.754883      1.095464
  C      -9.499846     -2.454164      1.349554
  C     -10.239755     -2.171124      0.024682
  C      -9.678557     -3.019916     -1.139671
  C      -9.106236     -4.339203     -0.612885
  C      -7.884990     -4.071894      0.290922
  C      -3.212221     -5.206189      7.048807
  C      -2.340894     -6.114965      6.159200
  C      -2.927691     -7.542582      6.287915
  C      -0.880308     -6.154267      6.701179
  C      -0.122044     -4.840663      6.503563
  C       1.403170     -4.958679      6.609636
  C       1.876003     -5.422175      7.996433
  C       3.406571     -5.508092      8.076522
  C       4.055411     -4.164874      7.719666
  C       3.599117     -3.705082      6.329992
  C       2.070003     -3.618948      6.260283
  H      -4.843823     -1.229412      0.814335
  H      -3.797041     -1.757973     -0.527928
  H      -3.522218     -0.178653      0.234500
  H      -2.584147      0.134814      2.306391
  H      -2.094779     -1.159765      3.416793
  H      -3.838278     -0.824117      3.124466
  H      -1.397490     -2.375592     -0.105381
  H      -1.168412     -0.793900      0.680475
  H      -0.963075     -3.542046      2.309852
  H      -0.137721     -1.791511      2.593783
  H       1.222476     -2.091845      0.331330
  H      -0.249416     -4.041287     -0.520885
  H       0.563296     -5.052117      0.685406
  H       1.894086     -5.410620     -1.254200
  H       1.680785     -3.755067     -1.844739
  H       3.403464     -2.877278     -0.503673
  H       4.031875     -4.508971     -0.779375
  H       2.947972     -5.237564      1.394090
  H       4.179321     -3.990216      1.636698
  H       1.773913     -3.772065      2.803490
  H       2.604356     -2.329111      2.209983
  H      -5.801635     -2.741734      6.230516
  H      -5.589926     -2.050189      4.590533
  H      -7.179790     -2.006779      5.380919
  H      -8.060614     -4.208072      6.242386
  H      -6.544667     -5.126992      6.452858
  H      -7.795244     -5.701212      5.320831
  H      -8.566839     -3.246111      3.971069
  H      -7.988643     -4.641537      3.054685
  H      -7.131757     -1.719325      2.760006
  H      -6.130527     -3.039423      2.135091
  H      -7.626713     -1.934871      0.464509
  H      -9.601426     -1.592521      2.029596
  H      -9.959543     -3.318007      1.857872
  H     -10.152454     -1.101925     -0.226616
  H     -11.313357     -2.382158      0.155040
  H     -10.465271     -3.208428     -1.886119
  H      -8.874805     -2.468013     -1.655534
  H      -9.889093     -4.867564     -0.042677
  H      -8.820910     -4.998778     -1.447054
  H      -6.973552     -4.019431     -0.327160
  H      -7.753362     -4.921311      0.980763
  H      -3.552259     -5.751348      7.940743
  H      -2.659041     -4.320004      7.393739
  H      -4.100673     -4.881631      6.485914
  H      -2.389875     -8.271350      5.663631
  H      -2.854886     -7.882399      7.332732
  H      -3.991147     -7.552419      6.000260
  H      -0.902713     -6.454873      7.762394
  H      -0.341146     -6.949307      6.154709
  H      -0.464266     -4.081745      7.230950
  H      -0.379265     -4.471848      5.498967
  H       1.741137     -5.705888      5.863838
  H       1.509902     -4.699920      8.750192
  H       1.436134     -6.402582      8.241157
  H       3.715810     -5.828227      9.085200
  H       3.761310     -6.276926      7.366943
  H       5.153945     -4.249347      7.756741
  H       3.758571     -3.407683      8.467581
  H       4.046402     -2.728834      6.080920
  H       3.955397     -4.429827      5.575841
  H       1.748396     -3.301466      5.252703
  H       1.717599     -2.853458      6.976743
  N      -3.270276     -2.524653      5.254790
  H      -2.266967     -2.347131      5.373481
  H      -3.661549     -2.754137      6.173166
  H      -3.709150     -1.639249      4.995352
  N      -1.466086     -3.517680      3.604185
  N      -0.325902     -3.022421      3.523726
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655495-6PK7/orca E -6003.606927834157
  N      -3.356409     -3.172988      1.896545
  C      -3.639193     -4.039604      0.763413
  C      -3.173993     -5.464584      1.031190
  N      -3.683275     -5.908610      2.345995
  C      -5.113362     -6.256008      2.253553
  C      -5.754630     -5.999127      3.603827
  N      -5.420778     -4.640078      4.058093
  Mo     -3.471436     -4.184441      3.732681
  N      -2.327067     -5.580223      4.772349
  C      -1.753387     -6.447753      3.756385
  C      -2.882989     -7.031093      2.909523
  H      -1.149502     -7.270643      4.174590
  H      -1.078493     -5.869491      3.098664
  H      -3.537022     -7.605802      3.575185
  H      -2.532949     -7.695753      2.100218
  H      -6.837140     -6.161446      3.495833
  H      -5.404332     -6.750709      4.336754
  H      -5.574425     -5.591079      1.513076
  H      -5.245928     -7.300491      1.921090
  H      -3.111647     -3.711034     -0.146907
  H      -4.719617     -4.046964      0.504028
  H      -2.077224     -5.496942      1.064088
  H      -3.522591     -6.146173      0.233336
  C      -3.846820     -1.238043      0.413536
  C      -2.889038     -1.859192      1.456979
  C      -2.862984     -0.884633      2.641846
  C      -1.463446     -1.871876      0.831794
  C      -0.421268     -2.574973      1.714246
  C       0.866367     -2.961742      0.978005
  C       0.656277     -4.171287      0.060331
  C       1.851267     -4.358599     -0.895258
  C       3.179621     -3.931599     -0.238879
  C       3.123862     -4.155357      1.273866
  C       2.051366     -3.261630      1.931070
  C      -6.221228     -2.589263      5.210838
  C      -6.607407     -3.938731      4.597250
  C      -7.283732     -4.767303      5.711261
  C      -7.654211     -3.661862      3.476696
  C      -7.144522     -2.757080      2.352744
  C      -8.003552     -2.764655      1.076820
  C      -9.479098     -2.442633      1.342791
  C     -10.228650     -2.167149      0.024621
  C      -9.691591     -3.035116     -1.133209
  C      -9.130354     -4.353005     -0.597071
  C      -7.897562     -4.091501      0.288543
  C      -3.197130     -5.206080      7.038770
  C      -2.321175     -6.102211      6.143700
  C      -2.896053     -7.534450      6.261304
  C      -0.857038     -6.138642      6.685532
  C      -0.091291     -4.827325      6.507809
  C       1.431811     -4.960738      6.613896
  C       1.895985     -5.450490      7.992485
  C       3.423201     -5.552409      8.073160
  C       4.085484     -4.212145      7.738687
  C       3.637192     -3.726682      6.357214
  C       2.111382     -3.623379      6.286019
  H      -4.873527     -1.242616      0.802855
  H      -3.838212     -1.779022     -0.540318
  H      -3.559166     -0.199573      0.209132
  H      -2.615350      0.121584      2.283035
  H      -2.113522     -1.170268      3.385295
  H      -3.856827     -0.839540      3.108503
  H      -1.437706     -2.390867     -0.141259
  H      -1.220222     -0.808749      0.632246
  H      -0.994851     -3.537616      2.288172
  H      -0.233285     -1.811563      2.583731
  H       1.161219     -2.103046      0.339414
  H      -0.266430     -4.067194     -0.526491
  H       0.531227     -5.061753      0.697230
  H       1.907157     -5.413101     -1.204960
  H       1.689070     -3.766245     -1.807930
  H       3.365495     -2.864236     -0.431668
  H       4.017720     -4.487051     -0.683360
  H       2.895415     -5.214994      1.466624
  H       4.104597     -3.955028      1.728229
  H       1.674706     -3.756499      2.839836
  H       2.501517     -2.310771      2.253191
  H      -5.747084     -2.722206      6.191657
  H      -5.540343     -2.051569      4.545234
  H      -7.119047     -1.975443      5.351194
  H      -8.034414     -4.156775      6.229709
  H      -6.534135     -5.091239      6.444904
  H      -7.791882     -5.658269      5.323735
  H      -8.536870     -3.213457      3.956290
  H      -7.982667     -4.621627      3.052760
  H      -7.092494     -1.719896      2.718189
  H      -6.113364     -3.057589      2.106063
  H      -7.611097     -1.959059      0.432610
  H      -9.562642     -1.572962      2.011133
  H      -9.942716     -3.292118      1.865897
  H     -10.131303     -1.104435     -0.240699
  H     -11.301110     -2.362960      0.169387
  H     -10.487583     -3.222565     -1.867081
  H      -8.888682     -2.500792     -1.663599
  H      -9.912015     -4.862928     -0.013323
  H      -8.862732     -5.025082     -1.424559
  H      -6.994406     -4.059348     -0.338880
  H      -7.770072     -4.932555      0.985669
  H      -3.528967     -5.758597      7.925995
  H      -2.652064     -4.320138      7.386426
  H      -4.086917     -4.888418      6.478237
  H      -2.355440     -8.252552      5.632205
  H      -2.818712     -7.880458      7.300290
  H      -3.957027     -7.548732      5.975887
  H      -0.881188     -6.450591      7.740202
  H      -0.317634     -6.924661      6.131607
  H      -0.428543     -4.078564      7.243653
  H      -0.341856     -4.442290      5.512272
  H       1.763801     -5.697377      5.858453
  H       1.536679     -4.738766      8.755284
  H       1.447111     -6.428205      8.220316
  H       3.726804     -5.890600      9.075177
  H       3.770855     -6.311780      7.353805
  H       5.180761     -4.308460      7.775849
  H       3.795963     -3.465536      8.496081
  H       4.094046     -2.753362      6.124703
  H       3.986680     -4.441558      5.594596
  H       1.796185     -3.287982      5.284448
  H       1.766421     -2.866887      7.011346
  N      -3.280549     -2.528839      5.251278
  H      -2.281006     -2.340344      5.375348
  H      -3.670154     -2.766616      6.167021
  H      -3.725427     -1.648142      4.989443
  N      -1.493122     -3.501093      3.622748
  N      -0.426092     -3.043834      3.537895
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655495-6PK7/orca E -6003.636959439333
  N      -3.348690     -3.148936      1.915265
  C      -3.639670     -4.021862      0.777229
  C      -3.179975     -5.450126      1.046796
  N      -3.692561     -5.894377      2.367521
  C      -5.132053     -6.237792      2.272604
  C      -5.773017     -5.982515      3.620292
  N      -5.431152     -4.620308      4.080284
  Mo     -3.468123     -4.167813      3.761200
  N      -2.333778     -5.579983      4.800488
  C      -1.767121     -6.451379      3.778632
  C      -2.897144     -7.025693      2.931752
  H      -1.169485     -7.282560      4.195479
  H      -1.085870     -5.876541      3.120671
  H      -3.555944     -7.598709      3.597684
  H      -2.550079     -7.693267      2.120061
  H      -6.858119     -6.141551      3.508823
  H      -5.427293     -6.738818      4.352130
  H      -5.590560     -5.568925      1.531379
  H      -5.269364     -7.282368      1.937637
  H      -3.111280     -3.696877     -0.136049
  H      -4.721629     -4.023656      0.518898
  H      -2.081788     -5.487811      1.078471
  H      -3.533458     -6.131730      0.248727
  C      -3.838199     -1.201141      0.428927
  C      -2.871361     -1.828015      1.462331
  C      -2.827622     -0.847414      2.645217
  C      -1.440844     -1.852422      0.817781
  C      -0.396230     -2.567537      1.690060
  C       0.896030     -2.956174      0.952637
  C       0.675620     -4.159857      0.025741
  C       1.870317     -4.348396     -0.934498
  C       3.206348     -3.933673     -0.278353
  C       3.152844     -4.168030      1.234229
  C       2.084656     -3.271739      1.901272
  C      -6.301695     -2.585125      5.241667
  C      -6.642083     -3.940318      4.615014
  C      -7.309749     -4.792167      5.716707
  C      -7.680238     -3.678136      3.482593
  C      -7.175536     -2.752963      2.370053
  C      -8.014263     -2.767533      1.079913
  C      -9.502470     -2.478335      1.322546
  C     -10.236354     -2.208453     -0.008771
  C      -9.660025     -3.058179     -1.165464
  C      -9.078992     -4.369985     -0.628174
  C      -7.865833     -4.087366      0.282705
  C      -3.195862     -5.196323      7.074352
  C      -2.332880     -6.104754      6.176983
  C      -2.925413     -7.530394      6.297958
  C      -0.870496     -6.158641      6.713404
  C      -0.103014     -4.850778      6.521339
  C       1.422084     -4.981149      6.612809
  C       1.904153     -5.458034      7.991882
  C       3.434950     -5.556507      8.056749
  C       4.091536     -4.216256      7.701019
  C       3.625741     -3.743891      6.318221
  C       2.096411     -3.644525      6.263418
  H      -4.864500     -1.195709      0.829729
  H      -3.844890     -1.745289     -0.526839
  H      -3.542141     -0.161785      0.219603
  H      -2.576722      0.160020      2.280623
  H      -2.073242     -1.129946      3.389178
  H      -3.820404     -0.796060      3.120449
  H      -1.427344     -2.366814     -0.160116
  H      -1.191952     -0.791049      0.623789
  H      -0.956625     -3.517484      2.235897
  H      -0.207138     -1.810156      2.574910
  H       1.196471     -2.093229      0.321160
  H      -0.250156     -4.045651     -0.560398
  H       0.544407     -5.056252      0.658811
  H       1.918765     -5.403374     -1.252609
  H       1.709284     -3.747168     -1.844688
  H       3.399137     -2.863166     -0.465022
  H       4.041891     -4.491845     -0.730254
  H       2.918088     -5.230651      1.420259
  H       4.138197     -3.976962      1.688743
  H       1.707985     -3.771177      2.807365
  H       2.541472     -2.323133      2.230612
  H      -5.835969     -2.710736      6.230845
  H      -5.627996     -2.022123      4.587389
  H      -7.221343     -1.996214      5.374086
  H      -8.083338     -4.202164      6.233179
  H      -6.557844     -5.103914      6.458631
  H      -7.793193     -5.695266      5.315852
  H      -8.581666     -3.251755      3.954389
  H      -7.982286     -4.645374      3.047975
  H      -7.151192     -1.714728      2.745344
  H      -6.133021     -3.029443      2.135128
  H      -7.627637     -1.946618      0.447291
  H      -9.616286     -1.613755      1.998011
  H      -9.958373     -3.343869      1.832886
  H     -10.157190     -1.139138     -0.265158
  H     -11.309537     -2.428314      0.115947
  H     -10.440599     -3.257281     -1.916497
  H      -8.857495     -2.501443     -1.679642
  H      -9.861377     -4.902858     -0.060180
  H      -8.782216     -5.031815     -1.457337
  H      -6.950236     -4.030818     -0.330139
  H      -7.731261     -4.932688      0.978168
  H      -3.533541     -5.744230      7.966514
  H      -2.636393     -4.313130      7.420254
  H      -4.086291     -4.866765      6.516394
  H      -2.393289     -8.257584      5.666068
  H      -2.849469     -7.877893      7.340988
  H      -3.990709     -7.532960      6.014475
  H      -0.890530     -6.469296      7.772435
  H      -0.338509     -6.953696      6.158780
  H      -0.433899     -4.093060      7.256347
  H      -0.363075     -4.473432      5.522343
  H       1.747452     -5.726089      5.858411
  H       1.550804     -4.737406      8.754339
  H       1.458062     -6.436663      8.234788
  H       3.751565     -5.885612      9.060854
  H       3.777007     -6.324516      7.339015
  H       5.190158     -4.309991      7.726855
  H       3.808424     -3.460603      8.456828
  H       4.079154     -2.769550      6.070151
  H       3.969191     -4.467429      5.555954
  H       1.768115     -3.318542      5.259169
  H       1.756899     -2.879207      6.987255
  N      -3.260063     -2.512674      5.297461
  H      -2.259755     -2.327425      5.427405
  H      -3.651544     -2.752210      6.212893
  H      -3.697605     -1.625069      5.042583
  N      -1.483742     -3.504713      3.646936
  N      -0.401067     -3.053475      3.568160
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655495-6PK7/orca E -6003.662119180596
  N      -3.345412     -3.151045      1.907958
  C      -3.631474     -4.034958      0.773863
  C      -3.164991     -5.458455      1.052319
  N      -3.678858     -5.896487      2.375093
  C      -5.120040     -6.242579      2.278793
  C      -5.765620     -5.983172      3.622767
  N      -5.425525     -4.617505      4.078642
  Mo     -3.458356     -4.163147      3.764600
  N      -2.328799     -5.574941      4.811815
  C      -1.756795     -6.448405      3.793688
  C      -2.882721     -7.025431      2.943909
  H      -1.160697     -7.279021      4.215243
  H      -1.072172     -5.874511      3.138198
  H      -3.543275     -7.599193      3.608150
  H      -2.531520     -7.693867      2.134015
  H      -6.850438     -6.145269      3.508166
  H      -5.420938     -6.736424      4.358699
  H      -5.577613     -5.577276      1.533555
  H      -5.254394     -7.288983      1.947178
  H      -3.104380     -3.712757     -0.141460
  H      -4.713224     -4.043068      0.515649
  H      -2.066500     -5.490734      1.086027
  H      -3.514423     -6.147133      0.257913
  C      -3.856324     -1.216683      0.406271
  C      -2.876073     -1.830182      1.435951
  C      -2.828285     -0.839455      2.611473
  C      -1.449933     -1.856483      0.773654
  C      -0.403610     -2.563604      1.649593
  C       0.893378     -2.945545      0.916074
  C       0.683294     -4.153853     -0.007808
  C       1.879774     -4.333756     -0.968146
  C       3.212988     -3.904194     -0.314324
  C       3.163955     -4.135214      1.199103
  C       2.086788     -3.248300      1.865297
  C      -6.305168     -2.586316      5.238515
  C      -6.641678     -3.942947      4.613112
  C      -7.303985     -4.796561      5.716906
  C      -7.681467     -3.683642      3.481258
  C      -7.180198     -2.756736      2.368126
  C      -8.023408     -2.766406      1.080648
  C      -9.510147     -2.472303      1.328275
  C     -10.247759     -2.197508     -0.000516
  C      -9.677648     -3.046666     -1.161409
  C      -9.098317     -4.361814     -0.629195
  C      -7.881638     -4.084984      0.279645
  C      -3.195871     -5.185883      7.083725
  C      -2.334275     -6.099312      6.190200
  C      -2.935888     -7.521435      6.307709
  C      -0.874714     -6.164119      6.732764
  C      -0.100566     -4.858556      6.553891
  C       1.423998     -4.994426      6.648064
  C       1.901760     -5.482720      8.024829
  C       3.432441     -5.587055      8.092741
  C       4.095311     -4.247113      7.745787
  C       3.633895     -3.763602      6.364901
  C       2.104624     -3.658292      6.306945
  H      -4.879241     -1.207146      0.817526
  H      -3.872317     -1.772401     -0.543305
  H      -3.563125     -0.178884      0.181965
  H      -2.582483      0.167071      2.238770
  H      -2.069826     -1.112247      3.355610
  H      -3.819337     -0.788750      3.091202
  H      -1.443663     -2.373599     -0.203553
  H      -1.206063     -0.796693      0.571526
  H      -0.933043     -3.495407      2.175840
  H      -0.223419     -1.808766      2.534918
  H       1.186823     -2.083234      0.281500
  H      -0.244765     -4.049445     -0.593314
  H       0.560213     -5.050572      0.627474
  H       1.938438     -5.389438     -1.283535
  H       1.712258     -3.736678     -1.880394
  H       3.395240     -2.831846     -0.504267
  H       4.053866     -4.455124     -0.766162
  H       2.940517     -5.200278      1.388200
  H       4.148398     -3.933507      1.652061
  H       1.717063     -3.749517      2.773075
  H       2.534318     -2.293942      2.192362
  H      -5.830380     -2.709752      6.224245
  H      -5.640324     -2.018476      4.578858
  H      -7.227965     -2.003021      5.379199
  H      -8.081102     -4.209901      6.233391
  H      -6.549446     -5.102768      6.459399
  H      -7.782798     -5.703450      5.317434
  H      -8.583997     -3.259329      3.954175
  H      -7.983020     -4.651736      3.047027
  H      -7.153191     -1.718725      2.745574
  H      -6.138507     -3.033698      2.129038
  H      -7.636105     -1.945009      0.448274
  H      -9.619003     -1.608388      2.006231
  H      -9.967733     -3.337365      1.839116
  H     -10.166519     -1.127391     -0.254996
  H     -11.321715     -2.414257      0.127235
  H     -10.461444     -3.241499     -1.910858
  H      -8.874931     -2.490808     -1.677415
  H      -9.880935     -4.894504     -0.060309
  H      -8.805710     -5.022829     -1.461057
  H      -6.966875     -4.030354     -0.335553
  H      -7.747829     -4.932813      0.973008
  H      -3.532251     -5.728849      7.980138
  H      -2.635543     -4.299992      7.423877
  H      -4.087838     -4.859978      6.525151
  H      -2.405700     -8.251381      5.676418
  H      -2.865342     -7.870803      7.351296
  H      -4.000785     -7.517364      6.020476
  H      -0.900666     -6.484072      7.789508
  H      -0.343070     -6.958601      6.175898
  H      -0.430733     -4.104173      7.293569
  H      -0.355437     -4.472773      5.557226
  H       1.748307     -5.736034      5.889235
  H       1.549094     -4.765626      8.791821
  H       1.450903     -6.461428      8.260629
  H       3.745857     -5.923568      9.095887
  H       3.773510     -6.352773      7.371262
  H       5.193952     -4.345308      7.773179
  H       3.814054     -3.494573      8.506213
  H       4.091819     -2.789102      6.123754
  H       3.976697     -4.483592      5.598130
  H       1.780012     -3.324907      5.303030
  H       1.766104     -2.894980      7.034234
  N      -3.253936     -2.504809      5.304928
  H      -2.256107     -2.314971      5.446775
  H      -3.651242     -2.744505      6.217895
  H      -3.688661     -1.616658      5.046000
  N      -1.479831     -3.507466      3.648875
  N      -0.409322     -3.053434      3.575510
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655495-6PK7/orca E -6003.685013787576
  N      -3.347781     -3.149052      1.919737
  C      -3.624769     -4.040086      0.786905
  C      -3.153992     -5.460391      1.072010
  N      -3.673395     -5.896134      2.393733
  C      -5.116063     -6.240582      2.293469
  C      -5.766241     -5.979317      3.634514
  N      -5.424994     -4.612970      4.090821
  Mo     -3.453935     -4.160015      3.782465
  N      -2.335844     -5.577603      4.836642
  C      -1.759817     -6.454101      3.822611
  C      -2.881601     -7.027477      2.965305
  H      -1.169588     -7.286722      4.248806
  H      -1.068342     -5.882913      3.172337
  H      -3.547423     -7.602064      3.623709
  H      -2.526934     -7.694652      2.155799
  H      -6.850783     -6.140070      3.515252
  H      -5.426034     -6.732854      4.372404
  H      -5.570183     -5.575757      1.545633
  H      -5.249146     -7.287240      1.961975
  H      -3.096033     -3.718099     -0.127475
  H      -4.705398     -4.053253      0.525152
  H      -2.055586     -5.488653      1.112201
  H      -3.496690     -6.153508      0.278359
  C      -3.887325     -1.217666      0.423402
  C      -2.890214     -1.823890      1.441043
  C      -2.837767     -0.836341      2.619077
  C      -1.471351     -1.841809      0.760230
  C      -0.417138     -2.548182      1.625550
  C       0.875519     -2.923182      0.880465
  C       0.660551     -4.126972     -0.048705
  C       1.847514     -4.296397     -1.022665
  C       3.185872     -3.863328     -0.381474
  C       3.155475     -4.102958      1.131084
  C       2.080487     -3.226669      1.814971
  C      -6.304837     -2.575904      5.236598
  C      -6.643437     -3.935197      4.617713
  C      -7.311156     -4.781599      5.723631
  C      -7.675669     -3.680739      3.478537
  C      -7.165366     -2.760166      2.364258
  C      -7.997460     -2.775316      1.069970
  C      -9.486299     -2.479325      1.302111
  C     -10.211990     -2.211782     -0.034799
  C      -9.631359     -3.066343     -1.186680
  C      -9.055433     -4.378662     -0.643718
  C      -7.847764     -4.097105      0.275828
  C      -3.197808     -5.170875      7.106722
  C      -2.344833     -6.096120      6.217912
  C      -2.958622     -7.512457      6.340408
  C      -0.885992     -6.170080      6.760372
  C      -0.101180     -4.871320      6.577516
  C       1.422227     -5.017848      6.671574
  C       1.897557     -5.500664      8.050987
  C       3.427375     -5.616381      8.119426
  C       4.101268     -4.285027      7.760814
  C       3.642407     -3.807228      6.377029
  C       2.113923     -3.690499      6.318416
  H      -4.904973     -1.209162      0.847984
  H      -3.914381     -1.777217     -0.523783
  H      -3.599981     -0.179686      0.191338
  H      -2.597180      0.172750      2.249276
  H      -2.075385     -1.108681      3.359764
  H      -3.826491     -0.791266      3.104488
  H      -1.477922     -2.351473     -0.221037
  H      -1.232164     -0.781331      0.560156
  H      -0.922882     -3.466142      2.129427
  H      -0.233127     -1.808006      2.511949
  H       1.159806     -2.057417      0.247249
  H      -0.274681     -4.023050     -0.623111
  H       0.547317     -5.028383      0.582128
  H       1.908224     -5.350151     -1.344293
  H       1.666991     -3.695883     -1.930280
  H       3.360466     -2.788938     -0.567754
  H       4.024614     -4.406751     -0.846336
  H       2.940681     -5.170593      1.316556
  H       4.143947     -3.898976      1.574328
  H       1.723883     -3.735862      2.723484
  H       2.525991     -2.271905      2.143891
  H      -5.825353     -2.695351      6.220685
  H      -5.642990     -2.009664      4.571843
  H      -7.227275     -1.992259      5.379807
  H      -8.092162     -4.192373      6.231670
  H      -6.560513     -5.081228      6.472869
  H      -7.786665     -5.692040      5.328053
  H      -8.581305     -3.253379      3.943122
  H      -7.976346     -4.650696      3.047509
  H      -7.139711     -1.720150      2.736599
  H      -6.121945     -3.038980      2.134691
  H      -7.604061     -1.956838      0.437371
  H      -9.601434     -1.611998      1.974843
  H      -9.948901     -3.341344      1.813933
  H     -10.129326     -1.142778     -0.293883
  H     -11.287138     -2.428006      0.084313
  H     -10.408330     -3.264740     -1.942395
  H      -8.824664     -2.512255     -1.698649
  H      -9.842918     -4.910091     -0.080139
  H      -8.754636     -5.043309     -1.469837
  H      -6.926716     -4.044910     -0.330410
  H      -7.719731     -4.942047      0.974042
  H      -3.524078     -5.701148      8.014574
  H      -2.635101     -4.279352      7.428192
  H      -4.096369     -4.854202      6.553203
  H      -2.434647     -8.248751      5.711119
  H      -2.890625     -7.859355      7.385176
  H      -4.023571     -7.500489      6.053347
  H      -0.914189     -6.487761      7.817876
  H      -0.360012     -6.971280      6.207521
  H      -0.425396     -4.111202      7.314120
  H      -0.352565     -4.486660      5.579369
  H       1.739714     -5.767905      5.917946
  H       1.550749     -4.775563      8.813383
  H       1.438441     -6.473773      8.294376
  H       3.738741     -5.947538      9.125052
  H       3.762114     -6.391165      7.404462
  H       5.199153     -4.392016      7.788042
  H       3.827683     -3.524267      8.516052
  H       4.108099     -2.838244      6.128377
  H       3.979383     -4.534987      5.614826
  H       1.791635     -3.362516      5.311935
  H       1.781591     -2.917833      7.038906
  N      -3.248898     -2.501335      5.330253
  H      -2.252420     -2.312017      5.483743
  H      -3.653688     -2.741178      6.239889
  H      -3.677763     -1.610856      5.068467
  N      -1.477511     -3.519010      3.661079
  N      -0.416445     -3.063713      3.596551
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655495-6PK7/orca E -6003.701519237949
  N      -3.341686     -3.158959      1.912519
  C      -3.602904     -4.061970      0.784683
  C      -3.125326     -5.476587      1.084038
  N      -3.652601     -5.906150      2.405003
  C      -5.095127     -6.252901      2.300486
  C      -5.751298     -5.985513      3.637532
  N      -5.413981     -4.615623      4.087940
  Mo     -3.440999     -4.160230      3.784397
  N      -2.335310     -5.577585      4.855432
  C      -1.750097     -6.459897      3.851454
  C      -2.863837     -7.035650      2.985831
  H      -1.166029     -7.291489      4.287972
  H      -1.050568     -5.893075      3.206228
  H      -3.535500     -7.609891      3.638638
  H      -2.502310     -7.703671      2.180218
  H      -6.834956     -6.149088      3.515112
  H      -5.412656     -6.734370      4.380851
  H      -5.546638     -5.593502      1.546522
  H      -5.223669     -7.301620      1.973868
  H      -3.070340     -3.742465     -0.128332
  H      -4.681271     -4.084643      0.515457
  H      -2.027227     -5.498017      1.134535
  H      -3.456913     -6.178248      0.293163
  C      -3.914748     -1.241737      0.413789
  C      -2.901699     -1.829507      1.425837
  C      -2.853173     -0.839167      2.601081
  C      -1.489114     -1.833974      0.732565
  C      -0.420974     -2.530872      1.587438
  C       0.866833     -2.896342      0.830275
  C       0.651649     -4.100901     -0.098243
  C       1.829780     -4.260932     -1.084214
  C       3.171021     -3.816644     -0.456919
  C       3.158786     -4.057004      1.055730
  C       2.083082     -3.191309      1.751915
  C      -6.293030     -2.576053      5.227257
  C      -6.633742     -3.936420      4.612088
  C      -7.301108     -4.779290      5.720342
  C      -7.665963     -3.683690      3.472804
  C      -7.156772     -2.764996      2.356746
  C      -7.993972     -2.775729      1.065911
  C      -9.479797     -2.468990      1.302405
  C     -10.208417     -2.198195     -0.032201
  C      -9.637417     -3.056944     -1.185748
  C      -9.067369     -4.372531     -0.644850
  C      -7.855741     -4.098631      0.271658
  C      -3.203404     -5.154094      7.120456
  C      -2.353528     -6.088544      6.239681
  C      -2.979004     -7.499153      6.362617
  C      -0.898173     -6.172153      6.790574
  C      -0.101045     -4.879979      6.613678
  C       1.420259     -5.038889      6.718256
  C       1.882531     -5.520414      8.102375
  C       3.410524     -5.649518      8.182395
  C       4.099619     -4.326918      7.820786
  C       3.654083     -3.850675      6.432228
  C       2.127304     -3.720446      6.361806
  H      -4.928238     -1.237520      0.847992
  H      -3.946302     -1.810688     -0.527648
  H      -3.638546     -0.203597      0.168834
  H      -2.622216      0.171439      2.229158
  H      -2.087263     -1.103468      3.341140
  H      -3.840843     -0.801681      3.089417
  H      -1.505006     -2.340257     -0.250325
  H      -1.259077     -0.772034      0.531316
  H      -0.910775     -3.444797      2.081289
  H      -0.233757     -1.800803      2.469672
  H       1.138569     -2.028619      0.194526
  H      -0.290491     -4.004020     -0.662426
  H       0.551126     -5.003805      0.532757
  H       1.896124     -5.314069     -1.406677
  H       1.634877     -3.662490     -1.990224
  H       3.334587     -2.740808     -0.644779
  H       4.009511     -4.352103     -0.931279
  H       2.955810     -5.126700      1.242775
  H       4.149960     -3.845296      1.489119
  H       1.739959     -3.704791      2.663634
  H       2.523137     -2.233216      2.078369
  H      -5.805704     -2.693557      6.207662
  H      -5.637547     -2.007938      4.557502
  H      -7.215514     -1.994136      5.377618
  H      -8.085355     -4.190374      6.223757
  H      -6.551339     -5.072435      6.472938
  H      -7.772725     -5.693297      5.328432
  H      -8.571275     -3.255424      3.937430
  H      -7.968860     -4.653866      3.043986
  H      -7.125037     -1.725240      2.729325
  H      -6.115224     -3.047198      2.123116
  H      -7.597172     -1.960424      0.431311
  H      -9.586876     -1.600514      1.974918
  H      -9.946715     -3.326839      1.817395
  H     -10.120397     -1.129890     -0.292309
  H     -11.284543     -2.407187      0.090700
  H     -10.418087     -3.250284     -1.938916
  H      -8.829424     -2.507940     -1.701137
  H      -9.856320     -4.899656     -0.079262
  H      -8.773187     -5.039337     -1.471565
  H      -6.935486     -4.053123     -0.336256
  H      -7.731433     -4.944237      0.969722
  H      -3.522697     -5.673331      8.037149
  H      -2.641457     -4.257036      7.427148
  H      -4.106470     -4.846970      6.568894
  H      -2.457161     -8.240549      5.737567
  H      -2.919206     -7.844445      7.408409
  H      -4.042150     -7.479911      6.069607
  H      -0.935076     -6.490701      7.847559
  H      -0.374456     -6.978186      6.242609
  H      -0.424111     -4.116673      7.347448
  H      -0.341850     -4.492744      5.614118
  H       1.735360     -5.795704      5.970305
  H       1.536993     -4.789039      8.859405
  H       1.412215     -6.487731      8.347315
  H       3.712004     -5.978259      9.191752
  H       3.743169     -6.431739      7.474536
  H       5.196198     -4.444053      7.855774
  H       3.829209     -3.559772      8.570711
  H       4.130575     -2.887393      6.182164
  H       3.989766     -4.584447      5.675230
  H       1.815157     -3.394699      5.351424
  H       1.796869     -2.940110      7.074933
  N      -3.240202     -2.492428      5.331286
  H      -2.244593     -2.304275      5.493032
  H      -3.652216     -2.728000      6.238586
  H      -3.664014     -1.601581      5.062355
  N      -1.466066     -3.528223      3.655467
  N      -0.413502     -3.066222      3.597416
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655495-6PK7/orca E -6003.717297263805
  N      -3.343815     -3.159355      1.928624
  C      -3.588990     -4.067605      0.801491
  C      -3.106754     -5.478294      1.108780
  N      -3.643679     -5.907192      2.425622
  C      -5.086646     -6.250760      2.314601
  C      -5.748639     -5.981826      3.648733
  N      -5.411169     -4.612918      4.100315
  Mo     -3.436195     -4.159568      3.803240
  N      -2.346988     -5.583097      4.884240
  C      -1.755246     -6.469825      3.887896
  C      -2.861971     -7.040103      3.009678
  H      -1.180493     -7.303820      4.331577
  H      -1.045321     -5.907403      3.250800
  H      -3.541466     -7.616254      3.652398
  H      -2.494382     -7.704831      2.204384
  H      -6.832016     -6.142881      3.521206
  H      -5.415123     -6.731301      4.393689
  H      -5.533446     -5.591396      1.557927
  H      -5.214127     -7.299366      1.987450
  H      -3.051522     -3.746660     -0.108092
  H      -4.664970     -4.097145      0.523710
  H      -2.009295     -5.493788      1.171110
  H      -3.426587     -6.184182      0.316884
  C      -3.954475     -1.245254      0.444153
  C      -2.922607     -1.823260      1.442215
  C      -2.870862     -0.839593      2.621782
  C      -1.520358     -1.813148      0.731185
  C      -0.437769     -2.509008      1.567074
  C       0.838210     -2.867611      0.788458
  C       0.613636     -4.068177     -0.143040
  C       1.778543     -4.221252     -1.145194
  C       3.126503     -3.774903     -0.534604
  C       3.136033     -4.021684      0.976795
  C       2.066617     -3.163856      1.691646
  C      -6.286594     -2.564207      5.221581
  C      -6.630878     -3.927016      4.614035
  C      -7.307959     -4.759841      5.723683
  C      -7.653509     -3.679817      3.465955
  C      -7.132041     -2.770219      2.348676
  C      -7.956113     -2.787002      1.050076
  C      -9.443304     -2.474887      1.268422
  C     -10.157303     -2.212408     -0.075378
  C      -9.576083     -3.079507     -1.217180
  C      -9.013056     -4.392157     -0.662680
  C      -7.811621     -4.114646      0.265630
  C      -3.203638     -5.135304      7.147982
  C      -2.366008     -6.083435      6.271870
  C      -3.004102     -7.487240      6.403346
  C      -0.910648     -6.174980      6.821015
  C      -0.102362     -4.890460      6.637943
  C       1.417290     -5.062589      6.741575
  C       1.876456     -5.538560      8.128347
  C       3.402655     -5.682545      8.208795
  C       4.105401     -4.371002      7.834941
  C       3.663046     -3.900100      6.443846
  C       2.137905     -3.755089      6.372756
  H      -4.961293     -1.244398      0.892836
  H      -3.996618     -1.818712     -0.493915
  H      -3.687632     -0.206909      0.190212
  H      -2.648265      0.174500      2.254859
  H      -2.098870     -1.104884      3.355054
  H      -3.855045     -0.811000      3.117473
  H      -1.552622     -2.309790     -0.255926
  H      -1.295917     -0.749636      0.533703
  H      -0.912726     -3.417729      2.048374
  H      -0.237142     -1.796892      2.446023
  H       1.098610     -1.996629      0.152924
  H      -0.336525     -3.971606     -0.693225
  H       0.523429     -4.974163      0.484905
  H       1.844117     -5.272800     -1.472378
  H       1.569522     -3.620939     -2.046644
  H       3.283999     -2.697981     -0.720346
  H       3.960199     -4.304821     -1.023011
  H       2.940029     -5.092890      1.161740
  H       4.132087     -3.809014      1.397919
  H       1.736861     -3.683372      2.605042
  H       2.507158     -2.206224      2.018182
  H      -5.797351     -2.677873      6.201162
  H      -5.631668     -1.999536      4.548040
  H      -7.207703     -1.980350      5.371906
  H      -8.097811     -4.167479      6.213689
  H      -6.565514     -5.044383      6.486404
  H      -7.774498     -5.678079      5.336312
  H      -8.561957     -3.246913      3.919859
  H      -7.955729     -4.652029      3.041638
  H      -7.100166     -1.728378      2.714792
  H      -6.089111     -3.056323      2.126713
  H      -7.550441     -1.977017      0.414485
  H      -9.555655     -1.601769      1.933737
  H      -9.917713     -3.327376      1.785165
  H     -10.065305     -1.146170     -0.341798
  H     -11.234902     -2.418437      0.037659
  H     -10.349072     -3.276140     -1.977148
  H      -8.762569     -2.534924     -1.728207
  H      -9.808539     -4.915339     -0.102923
  H      -8.710990     -5.064480     -1.481821
  H      -6.884049     -4.074562     -0.331280
  H      -7.696303     -4.956056      0.970059
  H      -3.506092     -5.638561      8.079002
  H      -2.639397     -4.231772      7.429288
  H      -4.116410     -4.840328      6.606157
  H      -2.489573     -8.236060      5.781525
  H      -2.946411     -7.828069      7.450496
  H      -4.066873     -7.459775      6.110952
  H      -0.948823     -6.488267      7.879322
  H      -0.393591     -6.988505      6.278272
  H      -0.418048     -4.121400      7.368519
  H      -0.340335     -4.503884      5.637132
  H       1.723285     -5.828760      5.999546
  H       1.538958     -4.798362      8.880185
  H       1.395859     -6.498482      8.381370
  H       3.701490     -6.005657      9.220515
  H       3.726866     -6.474763      7.508401
  H       5.200518     -4.499383      7.869484
  H       3.845125     -3.595141      8.579214
  H       4.149216     -2.943938      6.186183
  H       3.990846     -4.642100      5.691708
  H       1.828621     -3.434313      5.360370
  H       1.815625     -2.964809      7.078368
  N      -3.233284     -2.492035      5.355958
  H      -2.238094     -2.308361      5.525802
  H      -3.651674     -2.727165      6.260222
  H      -3.650017     -1.598663      5.084235
  N      -1.461685     -3.541923      3.667844
  N      -0.413322     -3.077914      3.614984
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655495-6PK7/orca E -6003.728177161765
  N      -3.333974     -3.169699      1.924727
  C      -3.563203     -4.085925      0.800785
  C      -3.076738     -5.492168      1.119933
  N      -3.622592     -5.917147      2.434438
  C      -5.065500     -6.260514      2.318516
  C      -5.732748     -5.986439      3.649327
  N      -5.397757     -4.615685      4.096294
  Mo     -3.421369     -4.162892      3.804592
  N      -2.348931     -5.588915      4.901269
  C      -1.747890     -6.481015      3.915243
  C      -2.845896     -7.050258      3.025755
  H      -1.182073     -7.315552      4.368844
  H      -1.027604     -5.923677      3.285444
  H      -3.532454     -7.627244      3.660186
  H      -2.470960     -7.713807      2.223121
  H      -6.815524     -6.148549      3.519087
  H      -5.401208     -6.732592      4.398433
  H      -5.509005     -5.604877      1.556927
  H      -5.190399     -7.310451      1.994812
  H      -3.020568     -3.766376     -0.106241
  H      -4.636486     -4.123079      0.513987
  H      -1.979983     -5.502044      1.193426
  H      -3.385427     -6.204282      0.329199
  C      -3.977111     -1.263571      0.446926
  C      -2.930732     -1.828092      1.436947
  C      -2.881136     -0.846700      2.617484
  C      -1.535669     -1.802908      0.714798
  C      -0.438356     -2.493889      1.534661
  C       0.828309     -2.844110      0.738734
  C       0.598293     -4.042064     -0.194798
  C       1.752776     -4.188147     -1.209686
  C       3.105329     -3.737396     -0.612932
  C       3.132985     -3.988171      0.897446
  C       2.067254     -3.138147      1.626740
  C      -6.268248     -2.562149      5.209773
  C      -6.616769     -3.925667      4.606778
  C      -7.295395     -4.752818      5.719273
  C      -7.639645     -3.679729      3.458809
  C      -7.116898     -2.777573      2.336603
  C      -7.947753     -2.790697      1.042522
  C      -9.429914     -2.459930      1.266107
  C     -10.147326     -2.195612     -0.075342
  C      -9.581496     -3.073760     -1.216243
  C      -9.030171     -4.390246     -0.659633
  C      -7.822302     -4.123056      0.263032
  C      -3.210707     -5.127610      7.161080
  C      -2.374832     -6.081654      6.291409
  C      -3.020474     -7.481529      6.422173
  C      -0.922744     -6.178030      6.848745
  C      -0.108209     -4.896128      6.674355
  C       1.409987     -5.074620      6.785584
  C       1.859796     -5.554684      8.173853
  C       3.384493     -5.706014      8.263193
  C       4.096131     -4.398428      7.893287
  C       3.663273     -3.923175      6.500894
  C       2.139477     -3.770942      6.420816
  H      -4.979140     -1.266094      0.905547
  H      -4.024768     -1.844030     -0.486492
  H      -3.719884     -0.225348      0.182640
  H      -2.667570      0.169806      2.252087
  H      -2.104614     -1.108507      3.347273
  H      -3.863353     -0.826288      3.117429
  H      -1.578449     -2.292771     -0.275100
  H      -1.318464     -0.737495      0.519994
  H      -0.905491     -3.404953      2.011383
  H      -0.228582     -1.793590      2.410402
  H       1.077582     -1.970075      0.102995
  H      -0.358318     -3.947540     -0.733945
  H       0.517567     -4.950372      0.431015
  H       1.819421     -5.238550     -1.540101
  H       1.531411     -3.587361     -2.107818
  H       3.256089     -2.659404     -0.797647
  H       3.935943     -4.261639     -1.112412
  H       2.944585     -5.060866      1.081431
  H       4.132521     -3.772588      1.308523
  H       1.749308     -3.662256      2.541944
  H       2.506460     -2.179762      1.952653
  H      -5.772932     -2.674307      6.186296
  H      -5.617683     -1.997472      4.531868
  H      -7.188348     -1.978137      5.365547
  H      -8.088506     -4.159571      6.202732
  H      -6.555075     -5.030363      6.486475
  H      -7.758228     -5.674703      5.336423
  H      -8.545889     -3.241578      3.912179
  H      -7.947468     -4.652337      3.039797
  H      -7.074012     -1.735129      2.699713
  H      -6.077404     -3.072266      2.110306
  H      -7.535641     -1.988483      0.401306
  H      -9.529000     -1.582808      1.928101
  H      -9.911927     -3.303909      1.789696
  H     -10.045153     -1.131652     -0.346821
  H     -11.226600     -2.388757      0.043619
  H     -10.360080     -3.264365     -1.971922
  H      -8.764795     -2.540227     -1.733685
  H      -9.828889     -4.902957     -0.094899
  H      -8.739216     -5.069174     -1.477250
  H      -6.896117     -4.096690     -0.336647
  H      -7.714284     -4.962809      0.970489
  H      -3.503294     -5.621455      8.100228
  H      -2.649243     -4.218247      7.427818
  H      -4.129183     -4.843453      6.623279
  H      -2.505579     -8.233458      5.804564
  H      -2.970942     -7.821234      7.470027
  H      -4.080979     -7.449473      6.122714
  H      -0.968295     -6.493289      7.906116
  H      -0.404764     -6.993003      6.309258
  H      -0.424995     -4.128279      7.405574
  H      -0.339007     -4.504027      5.674000
  H       1.715754     -5.841930      6.044623
  H       1.521541     -4.813974      8.924814
  H       1.372563     -6.512044      8.423456
  H       3.676068     -6.030887      9.276356
  H       3.708942     -6.500181      7.565161
  H       5.190291     -4.532416      7.933359
  H       3.836913     -3.621788      8.637054
  H       4.155627     -2.969275      6.247073
  H       3.991881     -4.665172      5.749175
  H       1.837494     -3.447652      5.407274
  H       1.816717     -2.978924      7.124221
  N      -3.219160     -2.489232      5.357432
  H      -2.223893     -2.310924      5.532869
  H      -3.643863     -2.720454      6.259460
  H      -3.628937     -1.594350      5.080221
  N      -1.446540     -3.556247      3.662803
  N      -0.402789     -3.089043      3.613721
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655495-6PK7/orca E -6003.737028593560
  N      -3.329423     -3.166852      1.935076
  C      -3.550974     -4.083365      0.810342
  C      -3.062960     -5.488274      1.131713
  N      -3.612739     -5.914425      2.443615
  C      -5.056374     -6.253896      2.326317
  C      -5.724378     -5.978564      3.656921
  N      -5.387346     -4.609350      4.103680
  Mo     -3.409972     -4.161779      3.813787
  N      -2.352697     -5.595267      4.914837
  C      -1.747258     -6.489153      3.933139
  C      -2.840746     -7.051395      3.033281
  H      -1.189928     -7.327085      4.390364
  H      -1.018249     -5.935111      3.310863
  H      -3.532322     -7.631764      3.658962
  H      -2.461685     -7.710140      2.228878
  H      -6.807397     -6.138083      3.525798
  H      -5.394828     -6.725549      4.406072
  H      -5.497888     -5.597529      1.564358
  H      -5.182714     -7.303437      2.002059
  H      -3.006542     -3.762070     -0.095014
  H      -4.623180     -4.123010      0.519637
  H      -1.966693     -5.495440      1.210901
  H      -3.365925     -6.201371      0.339714
  C      -4.003900     -1.258969      0.475775
  C      -2.941955     -1.819136      1.451174
  C      -2.885741     -0.845647      2.636921
  C      -1.556989     -1.781858      0.713165
  C      -0.448280     -2.478040      1.511836
  C       0.803840     -2.824336      0.692672
  C       0.558612     -4.014001     -0.247277
  C       1.699492     -4.155958     -1.277597
  C       3.060468     -3.712493     -0.695384
  C       3.107419     -3.974275      0.812429
  C       2.052959     -3.127880      1.561523
  C      -6.249891     -2.545155      5.199612
  C      -6.603883     -3.911689      4.606944
  C      -7.288317     -4.727304      5.724299
  C      -7.622994     -3.672284      3.454705
  C      -7.090707     -2.787485      2.323714
  C      -7.917772     -2.808276      1.027742
  C      -9.396935     -2.459531      1.242003
  C     -10.107315     -2.205701     -0.104896
  C      -9.546588     -3.103534     -1.232575
  C      -9.009446     -4.417964     -0.658108
  C      -7.802727     -4.151280      0.265818
  C      -3.212340     -5.125767      7.173198
  C      -2.380401     -6.084175      6.305922
  C      -3.032511     -7.480924      6.435982
  C      -0.930375     -6.184760      6.867645
  C      -0.112731     -4.903358      6.704148
  C       1.404400     -5.085875      6.821134
  C       1.846015     -5.575673      8.208439
  C       3.369422     -5.731827      8.305166
  C       4.086887     -4.424805      7.946054
  C       3.662187     -3.939260      6.554989
  C       2.139477     -3.782497      6.467542
  H      -4.999077     -1.262480      0.948271
  H      -4.063009     -1.842294     -0.455009
  H      -3.752756     -0.221097      0.204790
  H      -2.679197      0.173978      2.276838
  H      -2.101885     -1.110651      3.357530
  H      -3.863387     -0.832471      3.145573
  H      -1.615555     -2.260125     -0.281226
  H      -1.341855     -0.715045      0.525041
  H      -0.906480     -3.386226      1.980952
  H      -0.220852     -1.793284      2.386662
  H       1.045536     -1.946029      0.060326
  H      -0.404568     -3.912673     -0.773016
  H       0.482815     -4.926831      0.372187
  H       1.759529     -5.204084     -1.615881
  H       1.468192     -3.549192     -2.169013
  H       3.211445     -2.633738     -0.874405
  H       3.883252     -4.234511     -1.209595
  H       2.919531     -5.047822      0.990942
  H       4.112554     -3.764172      1.212101
  H       1.744982     -3.658073      2.476525
  H       2.498104     -2.173112      1.889471
  H      -5.752303     -2.652507      6.175173
  H      -5.599590     -1.986382      4.516449
  H      -7.167875     -1.957912      5.354656
  H      -8.084822     -4.129918      6.196488
  H      -6.552583     -4.995705      6.498813
  H      -7.747782     -5.653577      5.348645
  H      -8.527679     -3.223506      3.900461
  H      -7.936421     -4.647547      3.046560
  H      -7.039038     -1.741587      2.675072
  H      -6.053417     -3.093569      2.103402
  H      -7.495278     -2.018764      0.377784
  H      -9.489325     -1.573161      1.892270
  H      -9.889167     -3.291279      1.775250
  H      -9.994269     -1.146480     -0.389637
  H     -11.188667     -2.386623      0.012941
  H     -10.324479     -3.295948     -1.988297
  H      -8.723568     -2.584431     -1.754335
  H      -9.814829     -4.916207     -0.090221
  H      -8.722339     -5.109796     -1.466009
  H      -6.873586     -4.141994     -0.329634
  H      -7.706060     -4.982868      0.984255
  H      -3.494046     -5.612340      8.119283
  H      -2.652200     -4.212298      7.426862
  H      -4.136489     -4.849978      6.641110
  H      -2.518796     -8.235194      5.820709
  H      -2.988386     -7.820481      7.483916
  H      -4.091302     -7.444013      6.132218
  H      -0.980736     -6.504125      7.923368
  H      -0.411176     -6.998539      6.328025
  H      -0.431233     -4.139997      7.438962
  H      -0.338160     -4.503233      5.705548
  H       1.711266     -5.849881      6.077429
  H       1.505858     -4.838946      8.962204
  H       1.354493     -6.532731      8.449851
  H       3.654648     -6.062922      9.317926
  H       3.695417     -6.523490      7.605255
  H       5.180251     -4.562385      7.990414
  H       3.827236     -3.651927      8.693332
  H       4.158431     -2.985295      6.309936
  H       3.992877     -4.676713      5.800001
  H       1.843828     -3.451991      5.454946
  H       1.815004     -2.993445      7.173235
  N      -3.199627     -2.492062      5.371630
  H      -2.203929     -2.319204      5.549739
  H      -3.626328     -2.723879      6.272359
  H      -3.603728     -1.594540      5.094804
  N      -1.434175     -3.569515      3.663239
  N      -0.389148     -3.104775      3.613807
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655495-6PK7/orca E -6003.744690513518
  N      -3.315161     -3.166590      1.937997
  C      -3.526563     -4.085421      0.813593
  C      -3.039274     -5.489148      1.140907
  N      -3.596389     -5.914284      2.450193
  C      -5.040856     -6.249928      2.329246
  C      -5.711564     -5.970241      3.658021
  N      -5.373186     -4.600884      4.101498
  Mo     -3.393588     -4.159779      3.817451
  N      -2.357662     -5.601065      4.929508
  C      -1.745532     -6.499371      3.955800
  C      -2.831369     -7.054952      3.042824
  H      -1.199777     -7.340716      4.420273
  H      -1.004710     -5.951024      3.342649
  H      -3.530527     -7.637147      3.658268
  H      -2.446274     -7.710410      2.238830
  H      -6.794558     -6.128003      3.525379
  H      -5.384618     -6.715943      4.409526
  H      -5.478667     -5.594884      1.564264
  H      -5.167949     -7.299861      2.006708
  H      -2.977508     -3.764566     -0.089174
  H      -4.596766     -4.127325      0.515807
  H      -1.943671     -5.495143      1.228320
  H      -3.335621     -6.204234      0.348226
  C      -4.016562     -1.258802      0.494001
  C      -2.942372     -1.813108      1.458593
  C      -2.884245     -0.846639      2.649072
  C      -1.564731     -1.761751      0.710398
  C      -0.443587     -2.460100      1.489351
  C       0.797737     -2.796812      0.651657
  C       0.545866     -3.980632     -0.293699
  C       1.676276     -4.113894     -1.336381
  C       3.041928     -3.669626     -0.766225
  C       3.105972     -3.939777      0.739363
  C       2.056733     -3.101417      1.504391
  C      -6.227130     -2.523900      5.176896
  C      -6.587341     -3.894802      4.598491
  C      -7.272916     -4.696969      5.724542
  C      -7.608619     -3.664407      3.446269
  C      -7.074720     -2.802148      2.299343
  C      -7.911344     -2.831824      1.009958
  C      -9.382855     -2.454789      1.227492
  C     -10.098146     -2.213310     -0.118912
  C      -9.559864     -3.139635     -1.234260
  C      -9.039872     -4.452300     -0.640749
  C      -7.823473     -4.189735      0.271373
  C      -3.219840     -5.117373      7.184016
  C      -2.392189     -6.083492      6.322465
  C      -3.054443     -7.475065      6.453026
  C      -0.945318     -6.191153      6.890319
  C      -0.120350     -4.913585      6.732957
  C       1.395011     -5.104789      6.856100
  C       1.827764     -5.599334      8.244370
  C       3.349443     -5.765016      8.348066
  C       4.077064     -4.462814      7.992849
  C       3.661035     -3.972103      6.601140
  C       2.139876     -3.806115      6.506825
  H      -5.006199     -1.262639      0.977246
  H      -4.084140     -1.846255     -0.433525
  H      -3.770924     -0.221522      0.215745
  H      -2.684827      0.176046      2.293951
  H      -2.094987     -1.112756      3.363477
  H      -3.858892     -0.840954      3.163561
  H      -1.634595     -2.228387     -0.288624
  H      -1.353614     -0.692763      0.530386
  H      -0.898607     -3.374057      1.954079
  H      -0.204568     -1.788507      2.364809
  H       1.029170     -1.913695      0.022141
  H      -0.422957     -3.878581     -0.808594
  H       0.478067     -4.897495      0.320589
  H       1.735870     -5.159946     -1.680926
  H       1.434002     -3.503712     -2.222483
  H       3.187866     -2.589503     -0.940796
  H       3.860747     -4.185676     -1.292509
  H       2.923753     -5.014946      0.913695
  H       4.114586     -3.729215      1.129722
  H       1.759637     -3.637368      2.419723
  H       2.502031     -2.147202      1.833548
  H      -5.724292     -2.623571      6.150399
  H      -5.579680     -1.971282      4.485706
  H      -7.143153     -1.933785      5.332464
  H      -8.072365     -4.095582      6.186414
  H      -6.539048     -4.953270      6.504764
  H      -7.728867     -5.629237      5.359814
  H      -8.508240     -3.202376      3.888708
  H      -7.931955     -4.643079      3.054603
  H      -7.007107     -1.752068      2.635071
  H      -6.043015     -3.123633      2.076067
  H      -7.480295     -2.061133      0.343295
  H      -9.456335     -1.555911      1.862700
  H      -9.885117     -3.268359      1.779076
  H      -9.970254     -1.161254     -0.423029
  H     -11.181437     -2.374237      0.009073
  H     -10.345769     -3.332199     -1.981515
  H      -8.732470     -2.643095     -1.770771
  H      -9.849408     -4.927675     -0.059430
  H      -8.769509     -5.162884     -1.437994
  H      -6.897406     -4.207290     -0.328600
  H      -7.736920     -5.009774      1.004184
  H      -3.494724     -5.594762      8.136747
  H      -2.659098     -4.201244      7.425214
  H      -4.147582     -4.847321      6.655364
  H      -2.542365     -8.234091      5.842439
  H      -3.018844     -7.812718      7.501816
  H      -4.110847     -7.431542      6.142593
  H      -1.002007     -6.511222      7.945454
  H      -0.427236     -7.007337      6.353465
  H      -0.437939     -4.150448      7.468270
  H      -0.339157     -4.508763      5.734389
  H       1.699999     -5.870065      6.112958
  H       1.488620     -4.861692      8.997661
  H       1.328831     -6.553257      8.482691
  H       3.628027     -6.098615      9.361762
  H       3.673694     -6.558730      7.649714
  H       5.169242     -4.607565      8.041344
  H       3.820270     -3.689151      8.740244
  H       4.164261     -3.020974      6.359719
  H       3.990739     -4.709846      5.846093
  H       1.850448     -3.472484      5.493671
  H       1.816851     -3.015440      7.211355
  N      -3.178254     -2.490781      5.380485
  H      -2.181656     -2.326303      5.561401
  H      -3.609092     -2.721570      6.279285
  H      -3.574773     -1.590164      5.102877
  N      -1.415138     -3.583359      3.661694
  N      -0.372792     -3.119813      3.615143
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655495-6PK7/orca E -6003.751288204937
  N      -3.300053     -3.158598      1.945020
  C      -3.503047     -4.075761      0.818528
  C      -3.016526     -5.479189      1.147428
  N      -3.579229     -5.906404      2.453066
  C      -5.023816     -6.239672      2.328340
  C      -5.697426     -5.958621      3.655958
  N      -5.359858     -4.589812      4.097816
  Mo     -3.378611     -4.154220      3.821535
  N      -2.360952     -5.602782      4.939552
  C      -1.741177     -6.501836      3.971559
  C      -2.819166     -7.050399      3.044869
  H      -1.205320     -7.346803      4.440516
  H      -0.990080     -5.956517      3.368628
  H      -3.523882     -7.637513      3.649108
  H      -2.426673     -7.699849      2.239806
  H      -6.780171     -6.116543      3.521894
  H      -5.371215     -6.703671      4.408423
  H      -5.459124     -5.585044      1.561873
  H      -5.150947     -7.289574      2.005843
  H      -2.950046     -3.753046     -0.081201
  H      -4.571641     -4.118034      0.514908
  H      -1.921509     -5.483526      1.241365
  H      -3.306891     -6.193979      0.352332
  C      -4.023949     -1.247496      0.517727
  C      -2.939210     -1.799824      1.471152
  C      -2.875632     -0.840671      2.666406
  C      -1.569041     -1.739388      0.711803
  C      -0.441037     -2.444131      1.473941
  C       0.788984     -2.777858      0.619379
  C       0.527445     -3.957307     -0.328385
  C       1.648641     -4.088712     -1.380867
  C       3.019480     -3.647945     -0.821235
  C       3.096539     -3.923484      0.682580
  C       2.054953     -3.086744      1.459200
  C      -6.207845     -2.502318      5.152773
  C      -6.572150     -3.877980      4.588500
  C      -7.257625     -4.668503      5.722747
  C      -7.596919     -3.658022      3.437097
  C      -7.062228     -2.819511      2.273747
  C      -7.908197     -2.859106      0.991015
  C      -9.371491     -2.453438      1.210926
  C     -10.091476     -2.225064     -0.134987
  C      -9.575830     -3.180336     -1.236235
  C      -9.073793     -4.490285     -0.622081
  C      -7.847847     -4.231896      0.278089
  C      -3.225864     -5.115476      7.192561
  C      -2.399896     -6.083480      6.332555
  C      -3.068284     -7.472401      6.458807
  C      -0.955775     -6.196802      6.905760
  C      -0.126554     -4.920795      6.758240
  C       1.387668     -5.118057      6.884703
  C       1.814130     -5.622023      8.271359
  C       3.334482     -5.794551      8.379016
  C       4.068783     -4.494028      8.032701
  C       3.658743     -3.993250      6.642997
  C       2.138744     -3.820805      6.544694
  H      -5.007646     -1.248302      1.012006
  H      -4.102126     -1.838938     -0.406241
  H      -3.780284     -0.211819      0.232274
  H      -2.681305      0.184523      2.316325
  H      -2.080534     -1.110232      3.372899
  H      -3.846497     -0.840741      3.187575
  H      -1.651894     -2.194778     -0.291125
  H      -1.357359     -0.669565      0.538914
  H      -0.889379     -3.354388      1.930963
  H      -0.187001     -1.785736      2.349396
  H       1.014142     -1.892307     -0.008551
  H      -0.445575     -3.852138     -0.834323
  H       0.463268     -4.876340      0.282744
  H       1.704146     -5.133671     -1.728934
  H       1.399681     -3.476129     -2.263291
  H       3.165264     -2.567548     -0.993343
  H       3.833003     -4.162742     -1.356603
  H       2.914810     -4.998948      0.854646
  H       4.108699     -3.715774      1.064812
  H       1.764756     -3.624934      2.375331
  H       2.504031     -2.134222      1.787688
  H      -5.701037     -2.594056      6.124633
  H      -5.562526     -1.956480      4.453986
  H      -7.122460     -1.910092      5.307587
  H      -8.061613     -4.065417      6.173991
  H      -6.525410     -4.911274      6.508551
  H      -7.707324     -5.607498      5.368016
  H      -8.491062     -3.182582      3.876053
  H      -7.929880     -4.640146      3.063015
  H      -6.979091     -1.765524      2.592812
  H      -6.036469     -3.156628      2.048078
  H      -7.468772     -2.108524      0.307262
  H      -9.425712     -1.542032      1.829719
  H      -9.883529     -3.247776      1.780950
  H      -9.948460     -1.181174     -0.459316
  H     -11.176290     -2.365460      0.002683
  H     -10.369468     -3.373277     -1.974981
  H      -8.744093     -2.707533     -1.786972
  H      -9.887394     -4.941174     -0.027407
  H      -8.820588     -5.219940     -1.407465
  H      -6.925472     -4.277693     -0.325899
  H      -7.771994     -5.038924      1.026199
  H      -3.494231     -5.589043      8.148904
  H      -2.666075     -4.197428      7.426703
  H      -4.156516     -4.850268      6.666918
  H      -2.556161     -8.232643      5.850140
  H      -3.039902     -7.811588      7.507127
  H      -4.122313     -7.423737      6.142180
  H      -1.017739     -6.520435      7.959326
  H      -0.437170     -7.012293      6.368819
  H      -0.443916     -4.161668      7.497461
  H      -0.340596     -4.508270      5.761660
  H       1.691581     -5.880667      6.138621
  H       1.475597     -4.887474      9.027697
  H       1.310446     -6.574912      8.503005
  H       3.608435     -6.134322      9.391761
  H       3.657649     -6.586366      7.678244
  H       5.160029     -4.643876      8.083110
  H       3.814026     -3.723555      8.783843
  H       4.166415     -3.042824      6.408926
  H       3.988046     -4.727267      5.884414
  H       1.853805     -3.480354      5.532848
  H       1.816550     -3.032480      7.251988
  N      -3.160125     -2.490677      5.389830
  H      -2.163725     -2.330699      5.575241
  H      -3.594422     -2.722894      6.286380
  H      -3.551510     -1.587900      5.112258
  N      -1.398455     -3.591486      3.663837
  N      -0.352613     -3.132079      3.619520
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655495-6PK7/orca E -6003.758459706430
  N      -3.292322     -3.155494      1.954519
  C      -3.486700     -4.074068      0.828477
  C      -2.998917     -5.475738      1.161973
  N      -3.566404     -5.902928      2.465512
  C      -5.011620     -6.233545      2.338139
  C      -5.686409     -5.948193      3.664534
  N      -5.348740     -4.578941      4.102086
  Mo     -3.365942     -4.148910      3.831119
  N      -2.371063     -5.605194      4.959992
  C      -1.743359     -6.508485      4.000733
  C      -2.811751     -7.050164      3.059057
  H      -1.220552     -7.357205      4.477110
  H      -0.979393     -5.969477      3.408525
  H      -3.523160     -7.641735      3.650963
  H      -2.411024     -7.694041      2.253836
  H      -6.769164     -6.106103      3.530997
  H      -5.360185     -6.691301      4.418853
  H      -5.444552     -5.581094      1.568667
  H      -5.139013     -7.284073      2.018001
  H      -2.930827     -3.751040     -0.069371
  H      -4.553887     -4.118963      0.519441
  H      -1.904445     -5.477563      1.262170
  H      -3.283050     -6.192404      0.366366
  C      -4.046781     -1.245942      0.544215
  C      -2.947662     -1.791363      1.484272
  C      -2.878177     -0.838504      2.683302
  C      -1.587068     -1.717741      0.710681
  C      -0.444941     -2.424778      1.449098
  C       0.770932     -2.750170      0.573219
  C       0.500448     -3.927214     -0.374700
  C       1.608192     -4.053384     -1.441698
  C       2.984778     -3.609443     -0.899355
  C       3.082917     -3.887979      0.602598
  C       2.048932     -3.056442      1.394418
  C      -6.191103     -2.480041      5.136354
  C      -6.559119     -3.860162      4.585502
  C      -7.246944     -4.639592      5.725734
  C      -7.583636     -3.650293      3.432337
  C      -7.045911     -2.828122      2.259569
  C      -7.889214     -2.879261      0.976110
  C      -9.350571     -2.462150      1.185594
  C     -10.064141     -2.247160     -0.165733
  C      -9.548849     -3.218287     -1.253152
  C      -9.056615     -4.523528     -0.621562
  C      -7.833861     -4.261571      0.281767
  C      -3.232608     -5.102420      7.211129
  C      -2.413496     -6.078651      6.355221
  C      -3.093026     -7.461774      6.483079
  C      -0.971604     -6.200568      6.931884
  C      -0.133717     -4.929417      6.789983
  C       1.378796     -5.138420      6.916575
  C       1.800374     -5.651368      8.301264
  C       3.318865     -5.837100      8.409454
  C       4.064822     -4.542330      8.067580
  C       3.659344     -4.031848      6.680198
  C       2.141042     -3.846706      6.581296
  H      -5.023087     -1.244468      1.052302
  H      -4.136939     -1.844238     -0.374157
  H      -3.808424     -0.212117      0.247749
  H      -2.692423      0.189372      2.336755
  H      -2.075053     -1.108361      3.380717
  H      -3.843977     -0.845810      3.213660
  H      -1.685331     -2.161491     -0.295947
  H      -1.378714     -0.646139      0.545047
  H      -0.889364     -3.340292      1.903914
  H      -0.175071     -1.779035      2.323913
  H       0.983146     -1.861642     -0.055016
  H      -0.479527     -3.823912     -0.867402
  H       0.446189     -4.848001      0.234656
  H       1.662464     -5.097517     -1.792254
  H       1.345944     -3.440796     -2.320202
  H       3.124922     -2.528278     -1.071038
  H       3.792759     -4.119876     -1.447019
  H       2.907180     -4.964392      0.774671
  H       4.099344     -3.678388      0.972072
  H       1.772116     -3.596619      2.313670
  H       2.498987     -2.103086      1.718984
  H      -5.684087     -2.563660      6.108577
  H      -5.544620     -1.940891      4.432720
  H      -7.104341     -1.884663      5.286925
  H      -8.058549     -4.036624      6.163198
  H      -6.518889     -4.866899      6.519817
  H      -7.687043     -5.586413      5.379934
  H      -8.476029     -3.166800      3.865775
  H      -7.920832     -4.635630      3.070653
  H      -6.957508     -1.771117      2.566646
  H      -6.021692     -3.171648      2.038493
  H      -7.442861     -2.140598      0.283930
  H      -9.401806     -1.542769      1.792613
  H      -9.869361     -3.245765      1.764228
  H      -9.914759     -1.208110     -0.502284
  H     -11.150184     -2.380035     -0.030877
  H     -10.339950     -3.415342     -1.993435
  H      -8.712369     -2.756274     -1.805678
  H      -9.875508     -4.962900     -0.025650
  H      -8.804178     -5.264155     -1.396752
  H      -6.908187     -4.322102     -0.315928
  H      -7.767739     -5.058809      1.041180
  H      -3.493617     -5.566993      8.173837
  H      -2.670336     -4.183145      7.432824
  H      -4.166748     -4.840882      6.690071
  H      -2.584240     -8.227248      5.878371
  H      -3.072093     -7.799017      7.532114
  H      -4.144820     -7.405540      6.161063
  H      -1.038133     -6.525273      7.984775
  H      -0.455958     -7.018682      6.396378
  H      -0.446308     -4.171573      7.532409
  H      -0.343717     -4.509937      5.795166
  H       1.676542     -5.901129      6.168137
  H       1.467357     -4.917063      9.060231
  H       1.288221     -6.600515      8.529431
  H       3.589317     -6.182490      9.421154
  H       3.635712     -6.629895      7.706962
  H       5.154620     -4.702009      8.117380
  H       3.817645     -3.772567      8.821905
  H       4.175057     -3.084803      6.450454
  H       3.983298     -4.764730      5.918307
  H       1.859293     -3.500123      5.570857
  H       1.824720     -3.057874      7.290648
  N      -3.142452     -2.486709      5.404347
  H      -2.145080     -2.333280      5.589785
  H      -3.577953     -2.719242      6.299990
  H      -3.528989     -1.581767      5.127078
  N      -1.383477     -3.602314      3.665917
  N      -0.339168     -3.146740      3.622587
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655495-6PK7/orca E -6003.764674215925
  N      -3.275785     -3.160361      1.951296
  C      -3.459214     -4.080390      0.825326
  C      -2.969216     -5.479707      1.164099
  N      -3.542488     -5.906862      2.464523
  C      -4.987408     -6.237111      2.332106
  C      -5.666103     -5.949057      3.656215
  N      -5.332189     -4.579020      4.090653
  Mo     -3.348257     -4.151323      3.827428
  N      -2.373717     -5.611505      4.967712
  C      -1.734772     -6.517255      4.018140
  C      -2.791451     -7.054957      3.060795
  H      -1.223627     -7.368440      4.502240
  H      -0.958879     -5.982863      3.437562
  H      -3.508183     -7.652706      3.639912
  H      -2.379481     -7.692564      2.256498
  H      -6.748237     -6.110122      3.522007
  H      -5.338468     -6.689716      4.412371
  H      -5.417968     -5.587123      1.559475
  H      -5.113112     -7.288379      2.013889
  H      -2.899538     -3.756629     -0.069815
  H      -4.524338     -4.128835      0.509518
  H      -1.875483     -5.477323      1.271522
  H      -3.245207     -6.198585      0.367656
  C      -4.053794     -1.251902      0.552329
  C      -2.944233     -1.791687      1.482804
  C      -2.869434     -0.842481      2.683539
  C      -1.591489     -1.709187      0.697115
  C      -0.440533     -2.418718      1.417841
  C       0.763340     -2.740978      0.524931
  C       0.484446     -3.917641     -0.420663
  C       1.581944     -4.043837     -1.497943
  C       2.963247     -3.598720     -0.969439
  C       3.076545     -3.876926      0.531333
  C       2.049786     -3.045887      1.332461
  C      -6.169386     -2.480883      5.126910
  C      -6.540588     -3.860788      4.577966
  C      -7.222934     -4.640507      5.721199
  C      -7.573275     -3.651697      3.431634
  C      -7.045525     -2.826744      2.257144
  C      -7.895811     -2.876320      0.978591
  C      -9.356274     -2.460921      1.195749
  C     -10.075823     -2.243209     -0.151816
  C      -9.562885     -3.209467     -1.244494
  C      -9.067053     -4.516463     -0.619747
  C      -7.842247     -4.257047      0.281348
  C      -3.243216     -5.101205      7.214331
  C      -2.421215     -6.079398      6.364543
  C      -3.103373     -7.461449      6.489745
  C      -0.983580     -6.201054      6.951101
  C      -0.145549     -4.928598      6.821559
  C       1.366039     -5.138563      6.956848
  C       1.777786     -5.660762      8.340886
  C       3.295090     -5.848410      8.458468
  C       4.044651     -4.552680      8.129582
  C       3.648700     -4.032023      6.743397
  C       2.131369     -3.845542      6.635064
  H      -5.023879     -1.245446      1.071134
  H      -4.154260     -1.857870     -0.359785
  H      -3.817738     -0.220937      0.244472
  H      -2.689183      0.186800      2.338704
  H      -2.060380     -1.113005      3.373839
  H      -3.831192     -0.853942      3.220682
  H      -1.703409     -2.144106     -0.311684
  H      -1.383748     -0.636981      0.535988
  H      -0.878084     -3.331758      1.868547
  H      -0.155254     -1.783436      2.290754
  H       0.966331     -1.851596     -0.104752
  H      -0.500359     -3.815168     -0.903736
  H       0.436067     -4.838445      0.188983
  H       1.633654     -5.088137     -1.848067
  H       1.310944     -3.432738     -2.374707
  H       3.100999     -2.517596     -1.142725
  H       3.766123     -4.108243     -1.525202
  H       2.903317     -4.953344      0.705268
  H       4.096366     -3.667069      0.890860
  H       1.781846     -3.585131      2.254691
  H       2.502205     -2.092064      1.652046
  H      -5.657023     -2.564889      6.096068
  H      -5.526482     -1.941298      4.420206
  H      -7.081659     -1.885728      5.283468
  H      -8.040464     -4.043085      6.154943
  H      -6.494159     -4.858313      6.517081
  H      -7.653767     -5.592521      5.378342
  H      -8.463634     -3.170607      3.871585
  H      -7.911737     -4.637115      3.071570
  H      -6.956568     -1.770541      2.566333
  H      -6.022200     -3.167274      2.029023
  H      -7.453266     -2.136166      0.285669
  H      -9.405549     -1.543307      1.805338
  H      -9.871820     -3.246081      1.775010
  H      -9.929897     -1.202875     -0.485565
  H     -11.161009     -2.378316     -0.013184
  H     -10.355922     -3.404454     -1.983108
  H      -8.729032     -2.744053     -1.797862
  H      -9.883747     -4.959091     -0.023423
  H      -8.816324     -5.253928     -1.398354
  H      -6.917728     -4.317023     -0.318042
  H      -7.774952     -5.055749      1.038944
  H      -3.499598     -5.560221      8.180816
  H      -2.684373     -4.178486      7.428568
  H      -4.179101     -4.847514      6.692862
  H      -2.590836     -8.228197      5.890117
  H      -3.091689     -7.797703      7.539109
  H      -4.151913     -7.403847      6.158362
  H      -1.057912     -6.528351      8.002516
  H      -0.462585     -7.017260      6.418301
  H      -0.463162     -4.175993      7.566908
  H      -0.348740     -4.501885      5.828155
  H       1.668129     -5.896973      6.205939
  H       1.439997     -4.931374      9.102313
  H       1.263277     -6.610717      8.559656
  H       3.558302     -6.200069      9.469796
  H       3.616056     -6.637572      7.753927
  H       5.133820     -4.713939      8.185090
  H       3.794169     -3.787766      8.887578
  H       4.166443     -3.083764      6.524024
  H       3.977745     -4.759160      5.978380
  H       1.856671     -3.492163      5.625480
  H       1.810547     -3.060897      7.346869
  N      -3.125753     -2.489984      5.402098
  H      -2.128804     -2.339825      5.591827
  H      -3.565167     -2.722117      6.295710
  H      -3.508121     -1.584206      5.122151
  N      -1.364389     -3.616982      3.659377
  N      -0.316789     -3.166107      3.618544
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655495-6PK7/orca E -6003.770367340463
  N      -3.270968     -3.157630      1.960589
  C      -3.449787     -4.078128      0.835055
  C      -2.957719     -5.475859      1.175909
  N      -3.532711     -5.903163      2.475059
  C      -4.978566     -6.229680      2.342031
  C      -5.656638     -5.938470      3.665785
  N      -5.321468     -4.568862      4.096974
  Mo     -3.336363     -4.147026      3.835974
  N      -2.382748     -5.614805      4.983672
  C      -1.737422     -6.523918      4.041438
  C      -2.785804     -7.054370      3.070907
  H      -1.239270     -7.379292      4.531225
  H      -0.949720     -5.996001      3.471064
  H      -3.507320     -7.657348      3.638513
  H      -2.366244     -7.685614      2.265788
  H      -6.739030     -6.098486      3.532646
  H      -5.328862     -6.678510      4.422614
  H      -5.407434     -5.580060      1.568157
  H      -5.106163     -7.280985      2.024956
  H      -2.889929     -3.753703     -0.059600
  H      -4.514309     -4.128890      0.517239
  H      -1.864342     -5.471075      1.286397
  H      -3.229760     -6.195922      0.379216
  C      -4.076707     -1.250718      0.577206
  C      -2.953505     -1.785116      1.493860
  C      -2.869626     -0.840629      2.696910
  C      -1.611289     -1.692546      0.692320
  C      -0.447613     -2.403865      1.389749
  C       0.741846     -2.718747      0.476493
  C       0.454075     -3.893112     -0.468920
  C       1.538954     -4.015130     -1.559093
  C       2.925323     -3.567932     -1.046429
  C       3.057647     -3.848958      0.452176
  C       2.038774     -3.021778      1.266730
  C      -6.151948     -2.460667      5.114851
  C      -6.527274     -3.844546      4.579198
  C      -7.212036     -4.612240      5.729210
  C      -7.559175     -3.644934      3.430921
  C      -7.026736     -2.834167      2.249199
  C      -7.872270     -2.893337      0.968390
  C      -9.332279     -2.471859      1.174880
  C     -10.044726     -2.264585     -0.177974
  C      -9.527680     -3.240263     -1.260074
  C      -9.038337     -4.543481     -0.622829
  C      -7.818995     -4.280367      0.284454
  C      -3.248075     -5.093752      7.229800
  C      -2.431592     -6.077494      6.382119
  C      -3.122386     -7.455166      6.507246
  C      -0.996109     -6.205959      6.971577
  C      -0.153123     -4.935701      6.852228
  C       1.357130     -5.153334      6.989178
  C       1.763000     -5.689228      8.369559
  C       3.278804     -5.885334      8.489361
  C       4.035911     -4.591273      8.172561
  C       3.645531     -4.056112      6.790472
  C       2.129527     -3.861806      6.679798
  H      -5.039179     -1.241025      1.109366
  H      -4.189448     -1.863010     -0.329135
  H      -3.845148     -0.222014      0.258777
  H      -2.695415      0.190233      2.354116
  H      -2.053017     -1.112509      3.377806
  H      -3.825773     -0.855989      3.243628
  H      -1.739353     -2.117971     -0.318415
  H      -1.405932     -0.619213      0.536259
  H      -0.878848     -3.320288      1.838836
  H      -0.145888     -1.779420      2.260945
  H       0.932685     -1.826713     -0.153050
  H      -0.536675     -3.791678     -0.939831
  H       0.414168     -4.815480      0.138811
  H       1.588882     -5.058699     -1.911387
  H       1.256304     -3.403912     -2.431985
  H       3.058582     -2.486223     -1.219110
  H       3.722534     -4.073937     -1.613273
  H       2.889017     -4.926042      0.625992
  H       4.081203     -3.638068      0.799998
  H       1.782481     -3.562458      2.191544
  H       2.492655     -2.067425      1.582376
  H      -5.639396     -2.537163      6.084291
  H      -5.507674     -1.928738      4.403308
  H      -7.062438     -1.861794      5.267031
  H      -8.035368     -4.013872      6.150209
  H      -6.487202     -4.815863      6.532173
  H      -7.635464     -5.570905      5.396242
  H      -8.448550     -3.156802      3.864887
  H      -7.900608     -4.633126      3.081537
  H      -6.934556     -1.775453      2.548402
  H      -6.003735     -3.180001      2.027123
  H      -7.424359     -2.161267      0.270422
  H      -9.381982     -1.548818      1.775993
  H      -9.852707     -3.249985      1.759124
  H      -9.895792     -1.227327     -0.519595
  H     -11.130749     -2.396708     -0.043887
  H     -10.316644     -3.438902     -2.001938
  H      -8.689894     -2.780670     -1.812168
  H      -9.859759     -4.980031     -0.028668
  H      -8.784621     -5.287411     -1.394153
  H      -6.890088     -4.349406     -0.307008
  H      -7.760169     -5.072101      1.049874
  H      -3.499645     -5.547053      8.200125
  H      -2.686521     -4.171330      7.436337
  H      -4.185745     -4.841167      6.711424
  H      -2.612510     -8.225416      5.910118
  H      -3.116835     -7.790863      7.556706
  H      -4.168858     -7.391243      6.171273
  H      -1.074676     -6.537228      8.021313
  H      -0.475750     -7.021736      6.437872
  H      -0.469094     -4.187833      7.602805
  H      -0.352176     -4.499585      5.861827
  H       1.656978     -5.907271      6.232993
  H       1.426789     -4.964827      9.136306
  H       1.243156     -6.638170      8.579452
  H       3.537833     -6.246319      9.498368
  H       3.597464     -6.670865      7.779862
  H       5.124002     -4.758746      8.228685
  H       3.788625     -3.831654      8.936773
  H       4.168229     -3.108468      6.580988
  H       3.973370     -4.777343      6.019525
  H       1.858658     -3.498779      5.672904
  H       1.810554     -3.081294      7.396859
  N      -3.106187     -2.487656      5.413552
  H      -2.108266     -2.344135      5.602852
  H      -3.546456     -2.719230      6.306655
  H      -3.483371     -1.579764      5.133566
  N      -1.350352     -3.628325      3.659357
  N      -0.302507     -3.181805      3.618565
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655495-6PK7/orca E -6003.775889606408
  N      -3.254893     -3.164216      1.958602
  C      -3.421438     -4.087135      0.833723
  C      -2.926290     -5.482040      1.180829
  N      -3.507987     -5.909046      2.476549
  C      -4.953438     -6.235457      2.337222
  C      -5.636657     -5.941448      3.657745
  N      -5.306335     -4.570641      4.085228
  Mo     -3.319693     -4.150234      3.833961
  N      -2.389277     -5.621510      4.994993
  C      -1.731415     -6.534211      4.064867
  C      -2.765324     -7.060694      3.076783
  H      -1.247704     -7.392283      4.563882
  H      -0.929946     -6.012597      3.508200
  H      -3.492542     -7.670203      3.629949
  H      -2.332362     -7.685286      2.273825
  H      -6.718234     -6.105027      3.522893
  H      -5.308027     -6.678674      4.417056
  H      -5.379251     -5.588253      1.559905
  H      -5.079009     -7.287513      2.022009
  H      -2.857483     -3.762124     -0.057984
  H      -4.483499     -4.142692      0.508525
  H      -1.833798     -5.472256      1.299420
  H      -3.188980     -6.204813      0.383459
  C      -4.082399     -1.258715      0.585100
  C      -2.949465     -1.788005      1.492235
  C      -2.858976     -0.846110      2.696034
  C      -1.615504     -1.687296      0.678181
  C      -0.442099     -2.398197      1.357812
  C       0.736253     -2.707868      0.429012
  C       0.442204     -3.880624     -0.516083
  C       1.518665     -4.000733     -1.614559
  C       2.908392     -3.552456     -1.112764
  C       3.053439     -3.835047      0.384233
  C       2.040234     -3.009739      1.207173
  C      -6.134167     -2.465244      5.107743
  C      -6.511102     -3.848337      4.571529
  C      -7.191403     -4.618110      5.722695
  C      -7.549827     -3.648636      3.428961
  C      -7.027068     -2.832117      2.247618
  C      -7.878882     -2.888474      0.971193
  C      -9.338873     -2.471961      1.186082
  C     -10.057873     -2.260656     -0.162582
  C      -9.541070     -3.227818     -1.252163
  C      -9.045421     -4.533244     -0.624782
  C      -7.824858     -4.272349      0.281360
  C      -3.258972     -5.085305      7.236001
  C      -2.442319     -6.075033      6.396319
  C      -3.138036     -7.450079      6.523544
  C      -1.010613     -6.203851      6.993565
  C      -0.165911     -4.934017      6.881549
  C       1.343278     -5.154630      7.024751
  C       1.741303     -5.697856      8.404400
  C       3.255878     -5.897514      8.530744
  C       4.017386     -4.604088      8.223245
  C       3.634539     -4.060673      6.842409
  C       2.119581     -3.863527      6.724993
  H      -5.038803     -1.243840      1.126992
  H      -4.204708     -1.878134     -0.315032
  H      -3.852981     -0.233021      0.255767
  H      -2.687702      0.185380      2.354010
  H      -2.037655     -1.119650      3.370665
  H      -3.811260     -0.862558      3.248997
  H      -1.756844     -2.106076     -0.333314
  H      -1.411792     -0.613416      0.524920
  H      -0.866316     -3.314840      1.804295
  H      -0.126259     -1.782780      2.226682
  H       0.917964     -1.813980     -0.200259
  H      -0.552275     -3.779400     -0.978943
  H       0.407108     -4.803963      0.090311
  H       1.567048     -5.043991     -1.967722
  H       1.228589     -3.389960     -2.485216
  H       3.039046     -2.470468     -1.285262
  H       3.701524     -4.056360     -1.686995
  H       2.887422     -4.912433      0.558181
  H       4.079500     -3.623948      0.724159
  H       1.791244     -3.550710      2.133694
  H       2.495377     -2.055060      1.519735
  H      -5.617652     -2.543211      6.074780
  H      -5.492751     -1.931627      4.394864
  H      -7.044158     -1.867120      5.265318
  H      -8.021255     -4.026255      6.139788
  H      -6.467103     -4.813115      6.528068
  H      -7.604919     -5.581538      5.391172
  H      -8.438444     -3.164859      3.869115
  H      -7.890734     -4.636652      3.078818
  H      -6.936357     -1.774579      2.550951
  H      -6.004154     -3.173090      2.018800
  H      -7.436132     -2.152505      0.274110
  H      -9.388504     -1.551999      1.791695
  H      -9.854449     -3.253860      1.769470
  H      -9.915069     -1.220970     -0.499138
  H     -11.142708     -2.398024     -0.024911
  H     -10.331557     -3.424311     -1.992859
  H      -8.706868     -2.761829     -1.804128
  H      -9.863856     -4.976385     -0.031531
  H      -8.791548     -5.271534     -1.401335
  H      -6.896626     -4.337699     -0.311414
  H      -7.763602     -5.067179      1.043266
  H      -3.508178     -5.530539      8.210544
  H      -2.697820     -4.161170      7.434095
  H      -4.197030     -4.838001      6.716209
  H      -2.626932     -8.224193      5.932753
  H      -3.140670     -7.781980      7.574103
  H      -4.181589     -7.383894      6.179764
  H      -1.095803     -6.534542      8.042839
  H      -0.486977     -7.020005      6.464071
  H      -0.484212     -4.188936      7.633665
  H      -0.359396     -4.492755      5.891975
  H       1.645003     -5.905995      6.266881
  H       1.402602     -4.976687      9.172973
  H       1.218535     -6.646542      8.607540
  H       3.509334     -6.263312      9.539323
  H       3.576256     -6.681007      7.819900
  H       5.104736     -4.774345      8.283240
  H       3.769051     -3.847797      8.990283
  H       4.159799     -3.112852      6.640837
  H       3.965370     -4.777732      6.069011
  H       1.853939     -3.495610      5.718874
  H       1.798354     -3.085466      7.443601
  N      -3.092925     -2.490727      5.412559
  H      -2.095532     -2.351466      5.607285
  H      -3.538861     -2.721032      6.302985
  H      -3.464852     -1.581927      5.128817
  N      -1.331943     -3.643324      3.656868
  N      -0.281511     -3.202170      3.620524
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655495-6PK7/orca E -6003.781035089573
  N      -3.250489     -3.162157      1.970114
  C      -3.410998     -4.086451      0.846194
  C      -2.912511     -5.478978      1.196503
  N      -3.496879     -5.905769      2.490420
  C      -4.942885     -6.229311      2.348921
  C      -5.627494     -5.931839      3.667841
  N      -5.297718     -4.560947      4.091262
  Mo     -3.309470     -4.145415      3.845077
  N      -2.402231     -5.623178      5.015359
  C      -1.735976     -6.539764      4.095160
  C      -2.758602     -7.059468      3.091937
  H      -1.268089     -7.402092      4.601425
  H      -0.920786     -6.026049      3.551242
  H      -3.490699     -7.674668      3.632212
  H      -2.315395     -7.677352      2.289679
  H      -6.708998     -6.095353      3.532483
  H      -5.299305     -6.667754      4.428815
  H      -5.366406     -5.582853      1.569779
  H      -5.069520     -7.281558      2.035041
  H      -2.846666     -3.760879     -0.044828
  H      -4.472146     -4.145743      0.518482
  H      -1.820514     -5.465184      1.319141
  H      -3.169506     -6.203576      0.398963
  C      -4.104209     -1.259595      0.609742
  C      -2.958228     -1.783228      1.503310
  C      -2.857266     -0.844030      2.707635
  C      -1.635521     -1.674294      0.672494
  C      -0.449542     -2.383706      1.330265
  C       0.716044     -2.684989      0.383729
  C       0.416129     -3.854803     -0.562725
  C       1.483107     -3.969605     -1.670720
  C       2.875995     -3.519316     -1.180327
  C       3.035696     -3.805962      0.314320
  C       2.028066     -2.985274      1.148075
  C      -6.121458     -2.447326      5.096389
  C      -6.500930     -3.834087      4.571875
  C      -7.184658     -4.592972      5.728372
  C      -7.537937     -3.643508      3.426469
  C      -7.009658     -2.840182      2.239024
  C      -7.856120     -2.905205      0.959856
  C      -9.315763     -2.482897      1.164014
  C     -10.027499     -2.281118     -0.189837
  C      -9.505964     -3.256349     -1.269614
  C      -9.016797     -4.558562     -0.630988
  C      -7.802314     -4.294765      0.282303
  C      -3.264368     -5.074096      7.257403
  C      -2.455162     -6.070175      6.418878
  C      -3.160462     -7.440187      6.547188
  C      -1.024979     -6.206971      7.016778
  C      -0.174287     -4.940542      6.911708
  C       1.333826     -5.170419      7.051083
  C       1.730433     -5.727049      8.425626
  C       3.243780     -5.936147      8.548494
  C       4.012508     -4.645210      8.249797
  C       3.630854     -4.087758      6.874388
  C       2.117036     -3.881815      6.760070
  H      -5.052949     -1.240622      1.164171
  H      -4.238162     -1.885713     -0.283982
  H      -3.879071     -0.236666      0.269344
  H      -2.689064      0.187952      2.366014
  H      -2.029847     -1.119861      3.373863
  H      -3.804214     -0.860751      3.269353
  H      -1.792864     -2.086829     -0.338942
  H      -1.434834     -0.599677      0.521258
  H      -0.864545     -3.303497      1.775308
  H      -0.118515     -1.777253      2.196246
  H       0.886667     -1.787945     -0.243860
  H      -0.582553     -3.754155     -1.016217
  H       0.387554     -4.780264      0.040577
  H       1.530935     -5.011840     -2.026657
  H       1.183972     -3.358121     -2.537676
  H       3.002422     -2.436578     -1.350725
  H       3.665040     -4.018970     -1.763642
  H       2.873840     -4.884140      0.486637
  H       4.064243     -3.593910      0.645665
  H       1.787870     -3.528516      2.075751
  H       2.483514     -2.030253      1.458797
  H      -5.605784     -2.518440      6.064155
  H      -5.478192     -1.920686      4.379817
  H      -7.030135     -1.846097      5.249027
  H      -8.020637     -4.000897      6.132340
  H      -6.465407     -4.774370      6.541141
  H      -7.590376     -5.562590      5.405843
  H      -8.426288     -3.153427      3.859933
  H      -7.880909     -4.634070      3.085915
  H      -6.916349     -1.780387      2.533217
  H      -5.986828     -3.186132      2.016913
  H      -7.407919     -2.176762      0.258461
  H      -9.366015     -1.557980      1.761773
  H      -9.836224     -3.258202      1.751684
  H      -9.882320     -1.244126     -0.533301
  H     -11.113089     -2.416382     -0.056959
  H     -10.292088     -3.455943     -2.013976
  H      -8.667769     -2.795466     -1.819606
  H      -9.840124     -4.996590     -0.040893
  H      -8.759293     -5.302256     -1.401021
  H      -6.869297     -4.368727     -0.301738
  H      -7.750220     -5.083198      1.051323
  H      -3.509909     -5.514061      8.235115
  H      -2.698386     -4.152000      7.448975
  H      -4.203415     -4.825384      6.740651
  H      -2.653918     -8.218227      5.957881
  H      -3.167598     -7.771512      7.597757
  H      -4.202378     -7.366735      6.200630
  H      -1.112957     -6.540198      8.064875
  H      -0.503829     -7.023807      6.486366
  H      -0.487475     -4.199612      7.669788
  H      -0.366505     -4.490003      5.925966
  H       1.629833     -5.917797      6.287169
  H       1.396553     -5.010535      9.200490
  H       1.202552     -6.674181      8.622015
  H       3.496505     -6.310937      9.553825
  H       3.558659     -6.716407      7.831819
  H       5.098810     -4.822389      8.306504
  H       3.770504     -3.893865      9.023535
  H       4.160905     -3.141124      6.680608
  H       3.957424     -4.799304      6.094298
  H       1.851862     -3.505113      5.757333
  H       1.800787     -3.107192      7.484441
  N      -3.078357     -2.486054      5.423906
  H      -2.080634     -2.354071      5.621468
  H      -3.528535     -2.713550      6.312647
  H      -3.443030     -1.575337      5.137069
  N      -1.319561     -3.653424      3.663077
  N      -0.267901     -3.216582      3.629434
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655495-6PK7/orca E -6003.785486272274
  N      -3.236114     -3.165138      1.970920
  C      -3.387006     -4.090779      0.847154
  C      -2.885489     -5.481056      1.201388
  N      -3.475472     -5.908834      2.491908
  C      -4.921313     -6.231400      2.344504
  C      -5.610550     -5.932271      3.660511
  N      -5.284561     -4.560750      4.081503
  Mo     -3.294307     -4.147220      3.845108
  N      -2.411158     -5.630214      5.026150
  C      -1.733705     -6.550099      4.117308
  C      -2.741823     -7.063770      3.096596
  H      -1.282537     -7.416359      4.631483
  H      -0.904075     -6.043688      3.588462
  H      -3.479297     -7.684980      3.622499
  H      -2.285880     -7.674775      2.296463
  H      -6.691382     -6.098118      3.522961
  H      -5.282512     -6.666560      4.423238
  H      -5.341721     -5.585901      1.563099
  H      -5.046745     -7.283868      2.031064
  H      -2.819605     -3.764169     -0.041290
  H      -4.446141     -4.154082      0.513654
  H      -1.794334     -5.462484      1.330792
  H      -3.134240     -6.207205      0.402642
  C      -4.106676     -1.261384      0.621651
  C      -2.951735     -1.783809      1.503900
  C      -2.839314     -0.847125      2.708523
  C      -1.638545     -1.670537      0.658569
  C      -0.443128     -2.378596      1.298380
  C       0.712161     -2.674435      0.338056
  C       0.405881     -3.840383     -0.610790
  C       1.466324     -3.952685     -1.725170
  C       2.862173     -3.504380     -1.242096
  C       3.031231     -3.795883      0.250463
  C       2.029080     -2.977192      1.092236
  C      -6.106515     -2.449383      5.090142
  C      -6.486823     -3.836029      4.566140
  C      -7.166066     -4.596317      5.724268
  C      -7.529974     -3.646978      3.425729
  C      -7.010665     -2.838696      2.238384
  C      -7.861794     -2.903377      0.962560
  C      -9.322435     -2.488388      1.173269
  C     -10.039896     -2.285149     -0.177281
  C      -9.515749     -3.251722     -1.263285
  C      -9.018405     -4.554744     -0.633041
  C      -7.804101     -4.290240      0.280174
  C      -3.275482     -5.065458      7.263452
  C      -2.466856     -6.068117      6.432823
  C      -3.177240     -7.435357      6.563703
  C      -1.040174     -6.205157      7.038113
  C      -0.187871     -4.939184      6.940215
  C       1.319479     -5.171981      7.083040
  C       1.710635     -5.736849      8.455656
  C       3.223072     -5.948833      8.582521
  C       3.994998     -4.657971      8.292955
  C       3.618739     -4.091666      6.919818
  C       2.105748     -3.883471      6.801090
  H      -5.048719     -1.235594      1.186202
  H      -4.252032     -1.892786     -0.266497
  H      -3.881777     -0.241637      0.271807
  H      -2.669183      0.184577      2.367285
  H      -2.008544     -1.128225      3.368423
  H      -3.782214     -0.859965      3.276774
  H      -1.810132     -2.079202     -0.351862
  H      -1.439029     -0.595788      0.507624
  H      -0.850962     -3.300301      1.741886
  H      -0.098726     -1.779779      2.161671
  H       0.876122     -1.774524     -0.286918
  H      -0.595322     -3.737297     -1.057944
  H       0.379261     -4.767984     -0.010753
  H       1.511649     -4.993986     -2.083934
  H       1.162425     -3.339411     -2.589104
  H       2.987945     -2.421187     -1.409742
  H       3.647383     -4.001894     -1.832246
  H       2.869914     -4.874454      0.420343
  H       4.061850     -3.585818      0.576308
  H       1.793390     -3.522447      2.019796
  H       2.486654     -2.023251      1.402897
  H      -5.586833     -2.520981      6.055580
  H      -5.466439     -1.921280      4.371745
  H      -7.014960     -1.849147      5.247638
  H      -8.007450     -4.009855      6.124934
  H      -6.447173     -4.769846      6.538914
  H      -7.563323     -5.570096      5.403882
  H      -8.418306     -3.161485      3.864197
  H      -7.871144     -4.637989      3.084882
  H      -6.920624     -1.779580      2.535607
  H      -5.987166     -3.178982      2.011389
  H      -7.419353     -2.170765      0.261903
  H      -9.374875     -1.566042      1.774632
  H      -9.837186     -3.267890      1.760318
  H      -9.902822     -1.245716     -0.516443
  H     -11.124112     -2.427915     -0.041623
  H     -10.302378     -3.451245     -2.007045
  H      -8.681493     -2.783394     -1.812831
  H      -9.838468     -5.000557     -0.044358
  H      -8.758484     -5.292791     -1.407586
  H      -6.870959     -4.359179     -0.304159
  H      -7.748880     -5.081167      1.046318
  H      -3.519301     -5.497164      8.245147
  H      -2.709119     -4.142148      7.446606
  H      -4.214779     -4.821242      6.745405
  H      -2.670588     -8.217209      5.979752
  H      -3.191004     -7.763108      7.615233
  H      -4.216703     -7.359535      6.210932
  H      -1.134608     -6.537698      8.085753
  H      -0.515944     -7.022427      6.511880
  H      -0.502229     -4.201634      7.700891
  H      -0.376332     -4.482627      5.956347
  H       1.616305     -5.916113      6.316362
  H       1.375005     -5.024463      9.233463
  H       1.180650     -6.684104      8.645145
  H       3.471973     -6.329049      9.586677
  H       3.538977     -6.726263      7.863335
  H       5.080727     -4.837390      8.351912
  H       3.752460     -3.910640      9.070306
  H       4.150584     -3.144560      6.733917
  H       3.947643     -4.798331      6.136406
  H       1.844289     -3.501784      5.799694
  H       1.787950     -3.111732      7.527767
  N      -3.066078     -2.488931      5.425905
  H      -2.068886     -2.362978      5.629635
  H      -3.523058     -2.714722      6.311459
  H      -3.423757     -1.576613      5.135585
  N      -1.302479     -3.666796      3.664645
  N      -0.248079     -3.236908      3.636922
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655495-6PK7/orca E -6003.789452524491
  N      -3.232235     -3.164767      1.981700
  C      -3.378283     -4.092394      0.859281
  C      -2.873511     -5.480361      1.216656
  N      -3.465314     -5.907490      2.505898
  C      -4.911588     -6.228103      2.356942
  C      -5.602482     -5.924864      3.671017
  N      -5.277420     -4.552694      4.086992
  Mo     -3.285200     -4.143712      3.855968
  N      -2.424294     -5.631939      5.045973
  C      -1.738682     -6.555592      4.147274
  C      -2.735289     -7.063390      3.112546
  H      -1.304025     -7.425854      4.668503
  H      -0.895676     -6.057490      3.631671
  H      -3.476756     -7.689350      3.627082
  H      -2.269282     -7.668666      2.314145
  H      -6.683132     -6.091088      3.532679
  H      -5.275206     -6.657244      4.436084
  H      -5.330173     -5.583944      1.573557
  H      -5.037693     -7.280989      2.045406
  H      -2.810716     -3.765989     -0.028819
  H      -4.436620     -4.159290      0.523931
  H      -1.782830     -5.457524      1.349094
  H      -3.117172     -6.208423      0.418085
  C      -4.126224     -1.263456      0.645284
  C      -2.958672     -1.781808      1.512992
  C      -2.833433     -0.846674      2.717034
  C      -1.657583     -1.662992      0.650166
  C      -0.450346     -2.367566      1.269846
  C       0.694168     -2.654442      0.294587
  C       0.383820     -3.816460     -0.657410
  C       1.437169     -3.922321     -1.778972
  C       2.835041     -3.472544     -1.303802
  C       3.015480     -3.769832      0.186213
  C       2.017355     -2.956615      1.037506
  C      -6.096204     -2.434710      5.081184
  C      -6.478547     -3.824248      4.566600
  C      -7.161150     -4.575650      5.728648
  C      -7.520061     -3.641957      3.423642
  C      -6.995457     -2.844096      2.231961
  C      -7.840820     -2.916284      0.953017
  C      -9.301627     -2.497393      1.153499
  C     -10.012093     -2.302573     -0.201912
  C      -9.482108     -3.275052     -1.279473
  C      -8.989869     -4.575252     -0.639813
  C      -7.781964     -4.307772      0.280876
  C      -3.280154     -5.054501      7.285114
  C      -2.479234     -6.063306      6.455052
  C      -3.198560     -7.425694      6.587621
  C      -1.053887     -6.208014      7.060329
  C      -0.197310     -4.944316      6.971125
  C       1.309475     -5.184548      7.107013
  C       1.701879     -5.765919      8.472220
  C       3.213645     -5.984874      8.592939
  C       3.989969     -4.694332      8.314859
  C       3.612438     -4.111197      6.949268
  C       2.100103     -3.896603      6.836095
  H      -5.060113     -1.233240      1.222497
  H      -4.283880     -1.900431     -0.236707
  H      -3.905338     -0.246375      0.285476
  H      -2.663174      0.184700      2.375192
  H      -1.997968     -1.131601      3.369315
  H      -3.771172     -0.856240      3.293602
  H      -1.844660     -2.068896     -0.358302
  H      -1.461664     -0.587827      0.498295
  H      -0.846895     -3.292924      1.712642
  H      -0.092866     -1.774958      2.129754
  H       0.848700     -1.750807     -0.327117
  H      -0.620432     -3.713169     -1.097426
  H       0.362086     -4.746787     -0.061516
  H       1.482583     -4.962225     -2.141490
  H       1.126225     -3.307307     -2.639041
  H       2.956980     -2.388407     -1.467685
  H       3.617280     -3.965152     -1.901814
  H       2.857773     -4.849354      0.352810
  H       4.047809     -3.559119      0.505845
  H       1.788477     -3.505297      1.964914
  H       2.474711     -2.002770      1.348464
  H      -5.577960     -2.500845      6.047559
  H      -5.453942     -1.912620      4.360182
  H      -7.003502     -1.831659      5.233993
  H      -8.007186     -3.988896      6.118641
  H      -6.446788     -4.738686      6.549199
  H      -7.552510     -5.554039      5.415422
  H      -8.408310     -3.151355      3.856366
  H      -7.862929     -4.634730      3.090055
  H      -6.904286     -1.783140      2.521888
  H      -5.971624     -3.187934      2.011745
  H      -7.393632     -2.189614      0.249262
  H      -9.355644     -1.570978      1.748256
  H      -9.820440     -3.271729      1.743665
  H      -9.874014     -1.265164     -0.546559
  H     -11.096875     -2.444951     -0.071115
  H     -10.264183     -3.477558     -2.027118
  H      -8.644328     -2.810195     -1.826440
  H      -9.814310     -5.017768     -0.054915
  H      -8.725402     -5.317220     -1.408945
  H      -6.844049     -4.383412     -0.294808
  H      -7.735111     -5.093376      1.052896
  H      -3.520936     -5.481601      8.269458
  H      -2.708362     -4.133863      7.462596
  H      -4.220284     -4.807880      6.770262
  H      -2.697233     -8.211217      6.004205
  H      -3.214933     -7.752981      7.639141
  H      -4.236974     -7.342987      6.233891
  H      -1.150721     -6.544776      8.106275
  H      -0.531488     -7.024647      6.531687
  H      -0.506311     -4.213285      7.740028
  H      -0.386848     -4.476301      5.992804
  H       1.600712     -5.921939      6.331836
  H       1.370685     -5.061213      9.258754
  H       1.168755     -6.713053      8.652702
  H       3.463732     -6.376415      9.592332
  H       3.524582     -6.756225      7.865224
  H       5.075035     -4.878710      8.368794
  H       3.753017     -3.954652      9.101079
  H       4.147124     -3.163936      6.773142
  H       3.937531     -4.809555      6.157014
  H       1.837391     -3.504326      5.839317
  H       1.786797     -3.130776      7.570822
  N      -3.054381     -2.483560      5.434195
  H      -2.057328     -2.365195      5.642683
  H      -3.517673     -2.704177      6.317527
  H      -3.403261     -1.569602      5.138496
  N      -1.291381     -3.676404      3.673294
  N      -0.235086     -3.250732      3.649796
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655495-6PK7/orca E -6003.792606616326
  N      -3.217064     -3.162873      1.983734
  C      -3.357443     -4.090374      0.860615
  C      -2.852443     -5.477869      1.219307
  N      -3.448921     -5.906461      2.505439
  C      -4.895613     -6.223816      2.351615
  C      -5.589978     -5.919287      3.663428
  N      -5.265613     -4.547474      4.078572
  Mo     -3.270601     -4.143341      3.856334
  N      -2.433468     -5.638536      5.053548
  C      -1.740027     -6.565250      4.163813
  C      -2.724394     -7.064902      3.113580
  H      -1.322657     -7.440429      4.690520
  H      -0.883571     -6.074928      3.662963
  H      -3.471023     -7.694956      3.615487
  H      -2.248354     -7.664369      2.316949
  H      -6.670354     -6.085149      3.522557
  H      -5.264834     -6.651742      4.429404
  H      -5.310683     -5.578838      1.567184
  H      -5.022486     -7.276316      2.039264
  H      -2.787005     -3.763493     -0.025268
  H      -4.414289     -4.158295      0.520890
  H      -1.762437     -5.452894      1.356747
  H      -3.090847     -6.205722      0.418963
  C      -4.121571     -1.256473      0.660330
  C      -2.946630     -1.778349      1.515571
  C      -2.806746     -0.846245      2.719950
  C      -1.655409     -1.658670      0.638289
  C      -0.440587     -2.363145      1.240739
  C       0.695159     -2.643820      0.253876
  C       0.378096     -3.798271     -0.704844
  C       1.426808     -3.899556     -1.831116
  C       2.827461     -3.455632     -1.359167
  C       3.013913     -3.763101      0.127947
  C       2.021214     -2.953066      0.988137
  C      -6.080937     -2.428704      5.071772
  C      -6.465009     -3.819451      4.561745
  C      -7.142289     -4.568967      5.728047
  C      -7.513379     -3.641665      3.424072
  C      -6.997565     -2.845192      2.228278
  C      -7.848763     -2.922820      0.953665
  C      -9.309924     -2.508424      1.160054
  C     -10.027514     -2.318744     -0.192311
  C      -9.497533     -3.289282     -1.271367
  C      -8.997869     -4.587301     -0.633334
  C      -7.788465     -4.315366      0.284010
  C      -3.290438     -5.046472      7.288388
  C      -2.491106     -6.062156      6.465462
  C      -3.216025     -7.421467      6.600493
  C      -1.069099     -6.208116      7.077581
  C      -0.211728     -4.944198      6.998988
  C       1.294642     -5.186635      7.135585
  C       1.683396     -5.781870      8.495768
  C       3.194662     -6.002427      8.618218
  C       3.972229     -4.709788      8.354574
  C       3.598509     -4.112458      6.994202
  C       2.086653     -3.896839      6.878685
  H      -5.048069     -1.217625      1.247990
  H      -4.293065     -1.896510     -0.216829
  H      -3.898560     -0.242581      0.292965
  H      -2.630438      0.184219      2.378599
  H      -1.969640     -1.139364      3.366494
  H      -3.740676     -0.848234      3.302537
  H      -1.856517     -2.062003     -0.368249
  H      -1.459528     -0.583696      0.485771
  H      -0.830315     -3.291746      1.681743
  H      -0.071456     -1.777295      2.098774
  H       0.846214     -1.735678     -0.361864
  H      -0.627518     -3.689121     -1.140207
  H       0.355506     -4.732641     -0.115390
  H       1.468603     -4.937357     -2.199862
  H       1.113777     -3.279206     -2.686503
  H       2.950837     -2.370701     -1.516335
  H       3.606090     -3.945382     -1.964097
  H       2.854547     -4.843275      0.288198
  H       4.048016     -3.556999      0.444603
  H       1.794450     -3.506526      1.913147
  H       2.481776     -2.002111      1.302958
  H      -5.558296     -2.492858      6.035803
  H      -5.441995     -1.907508      4.347096
  H      -6.987649     -1.825735      5.228060
  H      -7.991126     -3.985115      6.116121
  H      -6.426684     -4.724788      6.548813
  H      -7.528587     -5.550797      5.419486
  H      -8.400459     -3.152443      3.860602
  H      -7.855990     -4.635857      3.094586
  H      -6.908420     -1.783483      2.515720
  H      -5.973633     -3.185984      2.004335
  H      -7.407231     -2.196209      0.246336
  H      -9.364350     -1.581201      1.753380
  H      -9.823233     -3.283182      1.754395
  H      -9.896751     -1.280997     -0.538614
  H     -11.110889     -2.466676     -0.056522
  H     -10.281406     -3.495004     -2.016186
  H      -8.663813     -2.821205     -1.821679
  H      -9.818741     -5.033255     -0.046128
  H      -8.732893     -5.328236     -1.403216
  H      -6.851464     -4.390077     -0.293164
  H      -7.738106     -5.099398      1.057332
  H      -3.529830     -5.465625      8.276395
  H      -2.717394     -4.125250      7.457677
  H      -4.230935     -4.803073      6.772987
  H      -2.715828     -8.210771      6.021360
  H      -3.237552     -7.745605      7.652826
  H      -4.252517     -7.335899      6.242317
  H      -1.172311     -6.547050      8.122125
  H      -0.543434     -7.023573      6.550790
  H      -0.521425     -4.219554      7.773463
  H      -0.399276     -4.466794      6.024690
  H       1.586795     -5.916936      6.354135
  H       1.350116     -5.085429      9.288684
  H       1.149499     -6.730520      8.665192
  H       3.442183     -6.403603      9.614348
  H       3.507055     -6.767056      7.884138
  H       5.057015     -4.895201      8.409300
  H       3.734040     -3.977995      9.147705
  H       4.133659     -3.163429      6.829793
  H       3.926300     -4.802019      6.195473
  H       1.826585     -3.495795      5.885108
  H       1.771417     -3.137473      7.619210
  N      -3.040395     -2.485777      5.437231
  H      -2.043899     -2.375344      5.652387
  H      -3.511291     -2.703826      6.317089
  H      -3.380247     -1.569431      5.138568
  N      -1.274430     -3.688245      3.676957
  N      -0.215016     -3.271123      3.660392
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655495-6PK7/orca E -6003.795433361794
  N      -3.216539     -3.170757      1.993877
  C      -3.353457     -4.101586      0.873144
  C      -2.845471     -5.486702      1.235963
  N      -3.442666     -5.913239      2.521852
  C      -4.889662     -6.229719      2.367703
  C      -5.585235     -5.919647      3.677446
  N      -5.261968     -4.546417      4.086120
  Mo     -3.264921     -4.146377      3.867837
  N      -2.446725     -5.643696      5.074490
  C      -1.746467     -6.574647      4.194673
  C      -2.720433     -7.071014      3.133229
  H      -1.343936     -7.452524      4.728206
  H      -0.878767     -6.092273      3.705467
  H      -3.469818     -7.704539      3.626598
  H      -2.235389     -7.666602      2.339371
  H      -6.665397     -6.086548      3.536395
  H      -5.260511     -6.649153      4.446559
  H      -5.303695     -5.587328      1.580728
  H      -5.016846     -7.283127      2.058730
  H      -2.783411     -3.776445     -0.013413
  H      -4.409795     -4.172950      0.532556
  H      -1.755822     -5.457744      1.375336
  H      -3.079919     -6.217093      0.436752
  C      -4.144125     -1.268185      0.682562
  C      -2.956224     -1.785521      1.522449
  C      -2.802829     -0.852921      2.724518
  C      -1.677697     -1.661829      0.627780
  C      -0.451477     -2.360821      1.211949
  C       0.675403     -2.630791      0.212208
  C       0.355876     -3.779694     -0.752097
  C       1.398719     -3.871646     -1.884557
  C       2.800595     -3.426172     -1.418218
  C       2.997031     -3.742130      0.065787
  C       2.007175     -2.939804      0.936022
  C      -6.075090     -2.424384      5.072853
  C      -6.460700     -3.815604      4.565297
  C      -7.143446     -4.561533      5.730754
  C      -7.505378     -3.637640      3.424193
  C      -6.982074     -2.842258      2.231069
  C      -7.822088     -2.921507      0.949424
  C      -9.286116     -2.511403      1.143028
  C      -9.992456     -2.323378     -0.215452
  C      -9.448077     -3.289415     -1.291148
  C      -8.949983     -4.587062     -0.651346
  C      -7.751585     -4.313237      0.279719
  C      -3.293851     -5.035880      7.310771
  C      -2.502234     -6.058655      6.489548
  C      -3.234272     -7.413578      6.630292
  C      -1.080634     -6.209382      7.100157
  C      -0.222765     -4.945290      7.030721
  C       1.284145     -5.190359      7.155692
  C       1.679274     -5.805797      8.504922
  C       3.191020     -6.027756      8.616998
  C       3.967313     -4.731499      8.368408
  C       3.587411     -4.113898      7.018943
  C       2.075137     -3.897401      6.912963
  H      -5.061374     -1.224220      1.284016
  H      -4.329523     -1.914317     -0.187271
  H      -3.925893     -0.257235      0.304463
  H      -2.625443      0.176485      2.380711
  H      -1.961722     -1.149078      3.364420
  H      -3.731662     -0.849643      3.315054
  H      -1.893071     -2.065363     -0.375405
  H      -1.486667     -0.586557      0.472034
  H      -0.827612     -3.293792      1.652979
  H      -0.072025     -1.778205      2.066566
  H       0.817711     -1.717900     -0.398338
  H      -0.652224     -3.669871     -1.181344
  H       0.338068     -4.717892     -0.168705
  H       1.441580     -4.907304     -2.258975
  H       1.079171     -3.248018     -2.735053
  H       2.919602     -2.339935     -1.569318
  H       3.577108     -3.909364     -2.031001
  H       2.841670     -4.823621      0.220529
  H       4.032370     -3.535152      0.377574
  H       1.787168     -3.498487      1.859676
  H       2.466689     -1.989171      1.253094
  H      -5.556802     -2.487355      6.039110
  H      -5.431512     -1.906720      4.349615
  H      -6.980737     -1.818635      5.224224
  H      -7.995789     -3.977948      6.111309
  H      -6.432988     -4.713121      6.556585
  H      -7.525802     -5.545295      5.423451
  H      -8.393651     -3.146935      3.856435
  H      -7.848298     -4.631428      3.094214
  H      -6.896309     -1.780362      2.518538
  H      -5.955968     -3.182032      2.015808
  H      -7.376322     -2.193464      0.246253
  H      -9.348549     -1.584758      1.736341
  H      -9.802230     -3.287800      1.732698
  H      -9.864178     -1.284506     -0.559132
  H     -11.076193     -2.477022     -0.089644
  H     -10.223622     -3.496259     -2.044275
  H      -8.610859     -2.816943     -1.832208
  H      -9.775275     -5.037876     -0.074218
  H      -8.674129     -5.324919     -1.420298
  H      -6.807560     -4.385526     -0.286224
  H      -7.708417     -5.097682      1.052957
  H      -3.529047     -5.448829      8.302344
  H      -2.715842     -4.116694      7.472025
  H      -4.236006     -4.791457      6.799367
  H      -2.739757     -8.207283      6.052422
  H      -3.255711     -7.734894      7.683416
  H      -4.270663     -7.323159      6.273427
  H      -1.184485     -6.553869      8.142731
  H      -0.555285     -7.022288      6.569423
  H      -0.527177     -4.230037      7.815787
  H      -0.415603     -4.454840      6.063860
  H       1.571637     -5.909621      6.362458
  H       1.349280     -5.121891      9.309961
  H       1.146274     -6.756934      8.662293
  H       3.443370     -6.443147      9.605989
  H       3.499891     -6.781816      7.870676
  H       5.052290     -4.917595      8.415300
  H       3.733120     -4.011591      9.173446
  H       4.121368     -3.162194      6.866986
  H       3.912563     -4.790586      6.208302
  H       1.810346     -3.483359      5.926098
  H       1.763017     -3.148073      7.664892
  N      -3.033652     -2.484080      5.442580
  H      -2.037721     -2.380278      5.663323
  H      -3.511605     -2.694647      6.320267
  H      -3.364416     -1.566913      5.136431
  N      -1.267138     -3.701835      3.687195
  N      -0.205671     -3.288530      3.675196
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655495-6PK7/orca E -6003.797298817192
  N      -3.197023     -3.158529      1.995593
  C      -3.332021     -4.087750      0.873326
  C      -2.828431     -5.474571      1.235927
  N      -3.431061     -5.902026      2.518629
  C      -4.878968     -6.212493      2.359789
  C      -5.577404     -5.901036      3.667640
  N      -5.251810     -4.528926      4.076467
  Mo     -3.251060     -4.137599      3.867361
  N      -2.455589     -5.643017      5.078263
  C      -1.751249     -6.576788      4.204619
  C      -2.716030     -7.063773      3.130514
  H      -1.364331     -7.459761      4.741096
  H      -0.872450     -6.101712      3.728187
  H      -3.470892     -7.698902      3.613330
  H      -2.224168     -7.655523      2.338169
  H      -6.657616     -6.064991      3.523380
  H      -5.256804     -6.631818      4.437355
  H      -5.288386     -5.567605      1.572511
  H      -5.009028     -7.264987      2.049047
  H      -2.758470     -3.763403     -0.011181
  H      -4.387267     -4.156139      0.528983
  H      -1.739315     -5.447555      1.379775
  H      -3.060727     -6.203095      0.434392
  C      -4.124414     -1.247461      0.694605
  C      -2.934167     -1.772284      1.526202
  C      -2.769108     -0.843182      2.729293
  C      -1.661978     -1.650270      0.622572
  C      -0.432503     -2.351752      1.194551
  C       0.689778     -2.615701      0.188583
  C       0.365491     -3.754610     -0.785732
  C       1.407537     -3.840503     -1.919364
  C       2.811048     -3.403624     -1.450130
  C       3.007613     -3.733263      0.030869
  C       2.021181     -2.934854      0.908268
  C      -6.059892     -2.400227      5.050369
  C      -6.448176     -3.795794      4.556871
  C      -7.123393     -4.532190      5.732751
  C      -7.502144     -3.630404      3.422095
  C      -6.989587     -2.852267      2.213674
  C      -7.842932     -2.949068      0.942021
  C      -9.303841     -2.532436      1.144628
  C     -10.024382     -2.363781     -0.208936
  C      -9.492680     -3.346148     -1.275921
  C      -8.990865     -4.635450     -0.622563
  C      -7.783169     -4.351284      0.293230
  C      -3.302244     -5.024706      7.312225
  C      -2.515468     -6.054063      6.494711
  C      -3.256607     -7.404105      6.635176
  C      -1.096889     -6.212081      7.109956
  C      -0.235441     -4.949756      7.053242
  C       1.270877     -5.200363      7.174018
  C       1.664477     -5.836432      8.514056
  C       3.175682     -6.062870      8.623199
  C       3.954605     -4.764819      8.393458
  C       3.576510     -4.126599      7.053198
  C       2.064797     -3.906046      6.949392
  H      -5.036014     -1.193526      1.302984
  H      -4.322139     -1.894603     -0.171733
  H      -3.900609     -0.239612      0.311546
  H      -2.582857      0.185023      2.386703
  H      -1.929523     -1.148510      3.366848
  H      -3.696332     -0.831142      3.322163
  H      -1.887160     -2.050805     -0.379459
  H      -1.468813     -0.575383      0.467380
  H      -0.804438     -3.288120      1.631890
  H      -0.045897     -1.775419      2.049420
  H       0.832965     -1.697580     -0.413711
  H      -0.642316     -3.636894     -1.213483
  H       0.344039     -4.697972     -0.210978
  H       1.446834     -4.873147     -2.302252
  H       1.089705     -3.209051     -2.764648
  H       2.933404     -2.316500     -1.591631
  H       3.585557     -3.883601     -2.067874
  H       2.848592     -4.815449      0.176354
  H       4.043834     -3.532709      0.343739
  H       1.799676     -3.500019      1.827722
  H       2.484019     -1.988366      1.232631
  H      -5.535752     -2.455089      6.013917
  H      -5.420716     -1.888341      4.319099
  H      -6.964660     -1.793441      5.202524
  H      -7.975772     -3.947508      6.111387
  H      -6.409062     -4.673803      6.556940
  H      -7.504126     -5.519952      5.436754
  H      -8.386133     -3.133431      3.855866
  H      -7.848998     -4.627950      3.107924
  H      -6.899781     -1.786596      2.485295
  H      -5.966085     -3.196711      1.993703
  H      -7.402879     -2.233069      0.223147
  H      -9.357815     -1.596671      1.724193
  H      -9.815311     -3.298233      1.751884
  H      -9.899030     -1.330288     -0.569363
  H     -11.106817     -2.514418     -0.069362
  H     -10.276103     -3.562095     -2.018214
  H      -8.660132     -2.883319     -1.832241
  H      -9.811483     -5.076327     -0.031349
  H      -8.723923     -5.384747     -1.383505
  H      -6.844567     -4.435880     -0.279766
  H      -7.735667     -5.123741      1.078159
  H      -3.537933     -5.432555      8.305743
  H      -2.719880     -4.107668      7.468879
  H      -4.243870     -4.778170      6.801087
  H      -2.766131     -8.201554      6.059108
  H      -3.282620     -7.724547      7.688402
  H      -4.291379     -7.307164      6.275647
  H      -1.206369     -6.562117      8.150035
  H      -0.571338     -7.023349      6.577256
  H      -0.536910     -4.242879      7.846850
  H      -0.427855     -4.446785      6.092627
  H       1.556276     -5.909093      6.370685
  H       1.335247     -5.164400      9.329292
  H       1.129598     -6.788745      8.656815
  H       3.427066     -6.492870      9.606109
  H       3.483163     -6.806821      7.866287
  H       5.039148     -4.953732      8.437940
  H       3.721803     -4.056354      9.208931
  H       4.112092     -3.173610      6.916070
  H       3.901436     -4.791203      6.232591
  H       1.801169     -3.478415      5.968221
  H       1.753698     -3.166318      7.711149
  N      -3.018745     -2.478556      5.444669
  H      -2.023715     -2.384161      5.673393
  H      -3.505742     -2.685014      6.318266
  H      -3.338298     -1.558491      5.135350
  N      -1.250366     -3.706123      3.693397
  N      -0.185621     -3.302138      3.690128
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655495-6PK7/orca E -6003.799252578745
  N      -3.196436     -3.173000      2.004633
  C      -3.328219     -4.104904      0.884173
  C      -2.822735     -5.490080      1.250292
  N      -3.426954     -5.916177      2.532283
  C      -4.875054     -6.225563      2.372054
  C      -5.574866     -5.909763      3.677946
  N      -5.250467     -4.536479      4.082194
  Mo     -3.247532     -4.148870      3.877421
  N      -2.468567     -5.655268      5.096694
  C      -1.759139     -6.593327      4.231569
  C      -2.714363     -7.077434      3.147502
  H      -1.385253     -7.478534      4.773439
  H      -0.871068     -6.125254      3.765459
  H      -3.471803     -7.715392      3.622509
  H      -2.214332     -7.666029      2.358118
  H      -6.654833     -6.074960      3.533452
  H      -5.254392     -6.638196      4.450010
  H      -5.283105     -5.582566      1.582642
  H      -5.005380     -7.278724      2.063808
  H      -2.754573     -3.782224     -0.000884
  H      -4.382924     -4.175772      0.538576
  H      -1.734014     -5.460227      1.396711
  H      -3.051450     -6.220353      0.449300
  C      -4.142260     -1.263914      0.715695
  C      -2.940864     -1.786436      1.532563
  C      -2.762178     -0.856554      2.732994
  C      -1.680593     -1.662542      0.613281
  C      -0.441580     -2.359381      1.168663
  C       0.672761     -2.612884      0.151323
  C       0.344099     -3.743968     -0.830465
  C       1.380107     -3.819972     -1.970368
  C       2.785587     -3.384865     -1.505724
  C       2.991191     -3.726112     -0.028602
  C       2.009040     -2.935396      0.860235
  C      -6.057565     -2.410133      5.063086
  C      -6.446459     -3.803020      4.562349
  C      -7.127380     -4.544050      5.731997
  C      -7.496304     -3.629645      3.424826
  C      -6.977738     -2.839610      2.226610
  C      -7.817261     -2.930941      0.945539
  C      -9.284259     -2.531038      1.137400
  C      -9.992942     -2.355449     -0.221540
  C      -9.438595     -3.318804     -1.294181
  C      -8.930030     -4.610616     -0.651176
  C      -7.736300     -4.325004      0.282292
  C      -3.307148     -5.016280      7.328268
  C      -2.525306     -6.054427      6.517263
  C      -3.270088     -7.401346      6.668579
  C      -1.106610     -6.210397      7.132351
  C      -0.248612     -4.945438      7.080559
  C       1.259202     -5.192273      7.189764
  C       1.661838     -5.845262      8.518953
  C       3.174511     -6.065936      8.618226
  C       3.946420     -4.761357      8.402577
  C       3.559726     -4.106345      7.073023
  C       2.046687     -3.891948      6.978175
  H      -5.044160     -1.202675      1.337720
  H      -4.355529     -1.916828     -0.142617
  H      -3.921558     -0.259536      0.321857
  H      -2.573157      0.170174      2.387537
  H      -1.919863     -1.165406      3.365187
  H      -3.684916     -0.837704      3.332549
  H      -1.918646     -2.064134     -0.385171
  H      -1.491469     -0.587545      0.454510
  H      -0.800804     -3.300482      1.605730
  H      -0.046481     -1.785472      2.020911
  H       0.809579     -1.689332     -0.443977
  H      -0.666093     -3.623298     -1.251707
  H       0.326218     -4.692108     -0.263637
  H       1.418650     -4.849724     -2.360947
  H       1.056906     -3.182947     -2.809363
  H       2.905591     -2.296460     -1.639052
  H       3.557184     -3.858488     -2.131917
  H       2.834057     -4.809531      0.109278
  H       4.028973     -3.527053      0.279904
  H       1.793558     -3.507100      1.777111
  H       2.472580     -1.990645      1.188499
  H      -5.539405     -2.469794      6.029437
  H      -5.412618     -1.896946      4.337795
  H      -6.961636     -1.801676      5.212644
  H      -7.982555     -3.961736      6.107960
  H      -6.417896     -4.688320      6.559797
  H      -7.505238     -5.531111      5.429849
  H      -8.382895     -3.137245      3.858339
  H      -7.841056     -4.624672      3.100841
  H      -6.897125     -1.775769      2.507762
  H      -5.950023     -3.175933      2.014101
  H      -7.377061     -2.203077      0.238772
  H      -9.353596     -1.602169      1.726283
  H      -9.793951     -3.308243      1.731481
  H      -9.876805     -1.316437     -0.568875
  H     -11.074803     -2.520802     -0.094905
  H     -10.211204     -3.533980     -2.047934
  H      -8.605117     -2.840132     -1.835432
  H      -9.752493     -5.068055     -0.075330
  H      -8.646056     -5.347227     -1.418289
  H      -6.789757     -4.393916     -0.279778
  H      -7.690612     -5.105759      1.058978
  H      -3.536731     -5.413492      8.327496
  H      -2.723158     -4.098222      7.471362
  H      -4.251751     -4.774453      6.820719
  H      -2.783588     -8.204139      6.096588
  H      -3.294563     -7.714970      7.723860
  H      -4.305292     -7.303574      6.310780
  H      -1.216155     -6.562422      8.171694
  H      -0.578675     -7.019401      6.598912
  H      -0.546815     -4.246822      7.882552
  H      -0.448534     -4.433250      6.126203
  H       1.542943     -5.889304      6.375746
  H       1.332611     -5.187138      9.345446
  H       1.132056     -6.802043      8.649909
  H       3.432435     -6.507881      9.594073
  H       3.481932     -6.798274      7.850065
  H       5.031979     -4.945800      8.439790
  H       3.714157     -4.065306      9.228811
  H       4.089943     -3.148766      6.947682
  H       3.885177     -4.757055      6.241584
  H       1.776865     -3.453721      6.003600
  H       1.735324     -3.163101      7.750253
  N      -3.016570     -2.486458      5.450148
  H      -2.022531     -2.397595      5.685190
  H      -3.510766     -2.686300      6.321183
  H      -3.327702     -1.565802      5.134182
  N      -1.245438     -3.725664      3.704574
  N      -0.178254     -3.327536      3.706525
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655495-6PK7/orca E -6003.800828890853
  N      -3.181565     -3.165822      2.010852
  C      -3.313020     -4.097792      0.890414
  C      -2.811925     -5.484141      1.258057
  N      -3.420623     -5.908950      2.538004
  C      -4.869672     -6.212602      2.374832
  C      -5.571263     -5.892662      3.678758
  N      -5.244568     -4.519420      4.079715
  Mo     -3.237673     -4.141978      3.883071
  N      -2.481151     -5.654097      5.108488
  C      -1.768464     -6.596202      4.250526
  C      -2.714561     -7.072858      3.155086
  H      -1.409885     -7.485517      4.796004
  H      -0.870008     -6.136118      3.796476
  H      -3.476867     -7.712092      3.620487
  H      -2.207542     -7.658597      2.368235
  H      -6.651304     -6.055744      3.532338
  H      -5.253793     -6.620421      4.452848
  H      -5.273722     -5.568673      1.584189
  H      -5.003187     -7.265462      2.067047
  H      -2.737194     -3.777717      0.005852
  H      -4.367156     -4.166029      0.542602
  H      -1.723649     -5.456369      1.408192
  H      -3.039370     -6.213707      0.456047
  C      -4.132228     -1.251664      0.732334
  C      -2.926182     -1.778630      1.539300
  C      -2.736431     -0.850586      2.739465
  C      -1.673725     -1.654958      0.609896
  C      -0.429752     -2.352039      1.151796
  C       0.679953     -2.595747      0.127487
  C       0.347720     -3.715538     -0.865807
  C       1.381759     -3.780928     -2.008136
  C       2.788471     -3.352407     -1.541283
  C       2.996491     -3.709831     -0.068269
  C       2.017236     -2.926853      0.830345
  C      -6.046997     -2.384829      5.044567
  C      -6.438611     -3.781731      4.557163
  C      -7.117329     -4.512056      5.734895
  C      -7.492886     -3.618642      3.421910
  C      -6.977688     -2.846562      2.210938
  C      -7.822868     -2.955659      0.934920
  C      -9.288237     -2.550089      1.127193
  C     -10.003273     -2.394648     -0.230894
  C      -9.454508     -3.374063     -1.291599
  C      -8.945199     -4.657104     -0.632037
  C      -7.747776     -4.360062      0.293082
  C      -3.312891     -5.002302      7.340410
  C      -2.539989     -6.048035      6.530797
  C      -3.295833     -7.388409      6.684434
  C      -1.122780     -6.213943      7.146141
  C      -0.260556     -4.951414      7.105098
  C       1.247083     -5.203815      7.202743
  C       1.653616     -5.882173      8.517976
  C       3.166281     -6.106380      8.607704
  C       3.939195     -4.799134      8.413086
  C       3.549005     -4.119097      7.097288
  C       2.036068     -3.901417      7.011050
  H      -5.026483     -1.179450      1.363720
  H      -4.360194     -1.907846     -0.119673
  H      -3.908229     -0.251267      0.330308
  H      -2.540044      0.174643      2.393748
  H      -1.895341     -1.166457      3.369745
  H      -3.657394     -0.823317      3.341396
  H      -1.921720     -2.054303     -0.386860
  H      -1.484601     -0.580069      0.450932
  H      -0.780339     -3.297896      1.584844
  H      -0.028589     -1.783092      2.004181
  H       0.815618     -1.665848     -0.457982
  H      -0.663034     -3.588533     -1.283758
  H       0.329280     -4.669853     -0.309652
  H       1.418480     -4.806677     -2.409152
  H       1.058043     -3.135141     -2.840140
  H       2.909394     -2.262761     -1.662915
  H       3.558393     -3.819852     -2.174083
  H       2.837935     -4.794359      0.058413
  H       4.035110     -3.515676      0.240399
  H       1.802738     -3.507079      1.742373
  H       2.482627     -1.985974      1.166838
  H      -5.528011     -2.436424      6.010890
  H      -5.401837     -1.879195      4.314128
  H      -6.949867     -1.773633      5.189863
  H      -7.972509     -3.926993      6.106452
  H      -6.406925     -4.648155      6.563203
  H      -7.494674     -5.502168      5.442422
  H      -8.375887     -3.117983      3.853178
  H      -7.842530     -4.616478      3.112142
  H      -6.894115     -1.778942      2.476239
  H      -5.951505     -3.188302      1.999791
  H      -7.384568     -2.239645      0.215043
  H      -9.353103     -1.612054      1.701786
  H      -9.796370     -3.316848      1.735946
  H      -9.888845     -1.361019     -0.594373
  H     -11.084506     -2.557905     -0.096645
  H     -10.230420     -3.598994     -2.039054
  H      -8.622676     -2.904500     -1.843210
  H      -9.766183     -5.105199     -0.046871
  H      -8.665021     -5.404977     -1.389555
  H      -6.803161     -4.440481     -0.270566
  H      -7.701799     -5.128717      1.081711
  H      -3.541367     -5.394652      8.341807
  H      -2.722234     -4.088045      7.478251
  H      -4.257702     -4.755858      6.835728
  H      -2.817048     -8.195898      6.112580
  H      -3.321660     -7.700925      7.739959
  H      -4.330511     -7.282053      6.327750
  H      -1.235177     -6.572447      8.182897
  H      -0.597174     -7.021357      6.608279
  H      -0.551752     -4.262515      7.917886
  H      -0.464174     -4.425477      6.158907
  H       1.525718     -5.886751      6.375217
  H       1.327557     -5.240217      9.358296
  H       1.123107     -6.840660      8.631966
  H       3.427173     -6.566275      9.574371
  H       3.469957     -6.825063      7.825318
  H       5.024586     -4.985645      8.443163
  H       3.710932     -4.118174      9.252869
  H       4.079715     -3.159778      6.988671
  H       3.871750     -4.753814      6.252574
  H       1.763604     -3.446407      6.044924
  H       1.728173     -3.185457      7.796455
  N      -3.005759     -2.478262      5.452733
  H      -2.013322     -2.399072      5.697605
  H      -3.511057     -2.669292      6.319214
  H      -3.303300     -1.555640      5.129471
  N      -1.232739     -3.732271      3.716762
  N      -0.162158     -3.343079      3.728300
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655495-6PK7/orca E -6003.802350974414
  N      -3.169002     -3.170252      2.018553
  C      -3.299213     -4.102467      0.898229
  C      -2.801924     -5.489782      1.267502
  N      -3.415569     -5.913724      2.545069
  C      -4.865454     -6.211503      2.378135
  C      -5.568851     -5.887910      3.680076
  N      -5.240547     -4.514721      4.078638
  Mo     -3.229603     -4.147065      3.890222
  N      -2.496018     -5.663952      5.122470
  C      -1.780380     -6.611042      4.272209
  C      -2.716150     -7.080219      3.164493
  H      -1.437824     -7.504434      4.821257
  H      -0.871363     -6.159492      3.830777
  H      -3.483421     -7.721314      3.619056
  H      -2.200982     -7.662627      2.380662
  H      -6.648906     -6.049678      3.532184
  H      -5.253347     -6.615013      4.455670
  H      -5.265245     -5.566409      1.586372
  H      -5.002063     -7.263961      2.070450
  H      -2.721207     -3.784692      0.014167
  H      -4.352664     -4.168747      0.547819
  H      -1.714196     -5.463818      1.422008
  H      -3.027493     -6.218605      0.464272
  C      -4.127508     -1.252087      0.752071
  C      -2.914880     -1.782761      1.546674
  C      -2.711753     -0.855429      2.745224
  C      -1.672426     -1.659835      0.604627
  C      -0.421714     -2.355456      1.130502
  C       0.681974     -2.586607      0.097140
  C       0.344824     -3.693254     -0.909036
  C       1.374662     -3.745193     -2.055888
  C       2.783323     -3.323588     -1.588770
  C       2.996627     -3.699935     -0.121192
  C       2.021675     -2.927015      0.790537
  C      -6.039351     -2.378228      5.042823
  C      -6.432877     -3.775108      4.556543
  C      -7.112268     -4.504172      5.734717
  C      -7.488795     -3.611928      3.422551
  C      -6.975444     -2.840908      2.210131
  C      -7.819021     -2.957212      0.933562
  C      -9.287118     -2.560857      1.124363
  C     -10.003076     -2.412998     -0.234117
  C      -9.446080     -3.388949     -1.293553
  C      -8.928400     -4.667918     -0.632749
  C      -7.734464     -4.362033      0.293999
  C      -3.321494     -4.991048      7.350355
  C      -2.554712     -6.047043      6.548264
  C      -3.318099     -7.382011      6.711161
  C      -1.138448     -6.214706      7.165502
  C      -0.275439     -4.952435      7.127368
  C       1.232735     -5.204695      7.216072
  C       1.644448     -5.898765      8.521547
  C       3.157817     -6.120203      8.604717
  C       3.927235     -4.808945      8.423759
  C       3.532370     -4.113685      7.117512
  C       2.018886     -3.898829      7.037156
  H      -5.011644     -1.166191      1.395673
  H      -4.374205     -1.913394     -0.090706
  H      -3.900826     -0.256997      0.338498
  H      -2.508061      0.167764      2.397749
  H      -1.871252     -1.177826      3.372903
  H      -3.630139     -0.818486      3.350526
  H      -1.932226     -2.058109     -0.389470
  H      -1.484423     -0.585060      0.444078
  H      -0.760725     -3.307723      1.559534
  H      -0.014158     -1.791033      1.982780
  H       0.815111     -1.649200     -0.476730
  H      -0.667447     -3.559835     -1.321213
  H       0.327690     -4.654750     -0.365524
  H       1.409225     -4.766005     -2.469395
  H       1.048549     -3.089180     -2.878852
  H       2.904492     -2.232550     -1.696815
  H       3.550573     -3.783208     -2.230435
  H       2.837263     -4.785751     -0.007539
  H       4.036587     -3.510871      0.185999
  H       1.810310     -3.517596      1.696778
  H       2.489202     -1.990544      1.136116
  H      -5.523284     -2.429400      6.010680
  H      -5.390864     -1.874821      4.313837
  H      -6.941160     -1.764829      5.185233
  H      -7.968071     -3.919151      6.104904
  H      -6.402864     -4.639410      6.563958
  H      -7.488828     -5.494691      5.442618
  H      -8.370819     -3.110517      3.854800
  H      -7.839860     -4.609685      3.114203
  H      -6.896620     -1.772355      2.472711
  H      -5.947652     -3.179178      2.001357
  H      -7.385153     -2.239645      0.212608
  H      -9.358257     -1.622200      1.697129
  H      -9.790267     -3.329636      1.734673
  H      -9.897599     -1.378890     -0.598872
  H     -11.082883     -2.585356     -0.099894
  H     -10.219500     -3.619773     -2.041782
  H      -8.617091     -2.913753     -1.844578
  H      -9.746959     -5.121777     -0.048668
  H      -8.641815     -5.414006     -1.389612
  H      -6.788288     -4.437602     -0.267708
  H      -7.685200     -5.129233      1.083772
  H      -3.546234     -5.372600      8.356760
  H      -2.727873     -4.077087      7.475816
  H      -4.268118     -4.746989      6.848151
  H      -2.845532     -8.195729      6.142942
  H      -3.343621     -7.688409      7.768453
  H      -4.352793     -7.271378      6.356007
  H      -1.253297     -6.572932      8.202024
  H      -0.612622     -7.022656      6.629053
  H      -0.562116     -4.268892      7.946155
  H      -0.483619     -4.419729      6.185838
  H       1.509282     -5.877394      6.379596
  H       1.318192     -5.269493      9.371327
  H       1.116600     -6.860011      8.623561
  H       3.422340     -6.590921      9.565130
  H       3.461203     -6.828874      7.813142
  H       5.013091     -4.993344      8.448865
  H       3.699842     -4.138850      9.272472
  H       4.060228     -3.151576      7.020304
  H       3.855533     -4.736178      6.263927
  H       1.743257     -3.433947      6.076798
  H       1.711123     -3.192214      7.831048
  N      -2.998975     -2.482954      5.457875
  H      -2.008606     -2.412900      5.713558
  H      -3.515936     -2.665390      6.319279
  H      -3.282908     -1.558633      5.127373
  N      -1.221974     -3.750044      3.731208
  N      -0.147868     -3.371376      3.753416
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655495-6PK7/orca E -6003.803548948228
  N      -3.155682     -3.168996      2.027153
  C      -3.287177     -4.101380      0.907226
  C      -2.795173     -5.490168      1.277876
  N      -3.412777     -5.912139      2.553981
  C      -4.863733     -6.203648      2.385165
  C      -5.567505     -5.875190      3.685717
  N      -5.236939     -4.501605      4.079936
  Mo     -3.221869     -4.145623      3.898647
  N      -2.510444     -5.667191      5.137162
  C      -1.792899     -6.619006      4.293797
  C      -2.719646     -7.081106      3.175301
  H      -1.464925     -7.516088      4.845852
  H      -0.874450     -6.175535      3.863790
  H      -3.491466     -7.723757      3.619874
  H      -2.197319     -7.660680      2.394290
  H      -6.647712     -6.035673      3.537517
  H      -5.253066     -6.600741      4.463347
  H      -5.259857     -5.557728      1.592315
  H      -5.004245     -7.255849      2.078432
  H      -2.707613     -3.786867      0.023022
  H      -4.340447     -4.164429      0.555471
  H      -1.707774     -5.467520      1.435332
  H      -3.020909     -6.218167      0.473916
  C      -4.121129     -1.246416      0.772426
  C      -2.902665     -1.781070      1.555634
  C      -2.688193     -0.855311      2.753554
  C      -1.669064     -1.657752      0.602724
  C      -0.412403     -2.352755      1.113346
  C       0.685879     -2.570785      0.071616
  C       0.343957     -3.663595     -0.947902
  C       1.369659     -3.701173     -2.099049
  C       2.780236     -3.286782     -1.631287
  C       2.998676     -3.682743     -0.169571
  C       2.027861     -2.920790      0.755610
  C      -6.031650     -2.358038      5.031435
  C      -6.427542     -3.757488      4.554282
  C      -7.108172     -4.478181      5.737045
  C      -7.484827     -3.600144      3.420477
  C      -6.971841     -2.841281      2.200250
  C      -7.815839     -2.972563      0.925260
  C      -9.284701     -2.577421      1.112995
  C     -10.002760     -2.446532     -0.246150
  C      -9.443511     -3.431402     -1.295953
  C      -8.922089     -4.702224     -0.622619
  C      -7.728777     -4.383957      0.300766
  C      -3.328444     -4.979526      7.364624
  C      -2.569906     -6.043297      6.565123
  C      -3.343003     -7.371890      6.732944
  C      -1.154549     -6.218456      7.182252
  C      -0.287256     -4.958863      7.147958
  C       1.220655     -5.215420      7.227481
  C       1.635827     -5.924854      8.523639
  C       3.149181     -6.148413      8.599817
  C       3.919492     -4.836084      8.430606
  C       3.521473     -4.126040      7.133432
  C       2.008116     -3.908895      7.059729
  H      -4.995631     -1.147843      1.427159
  H      -4.385424     -1.911960     -0.061624
  H      -3.892081     -0.256218      0.348501
  H      -2.478528      0.166437      2.405430
  H      -1.848264     -1.183557      3.378908
  H      -3.604485     -0.810890      3.361547
  H      -1.939217     -2.053560     -0.389531
  H      -1.482004     -0.582870      0.442108
  H      -0.739458     -3.311297      1.537056
  H       0.000485     -1.792992      1.966228
  H       0.816973     -1.625797     -0.490072
  H      -0.669795     -3.523802     -1.354176
  H       0.328337     -4.632445     -0.417680
  H       1.402058     -4.716580     -2.525738
  H       1.041274     -3.034378     -2.912336
  H       2.901713     -2.194476     -1.725188
  H       3.544869     -3.738198     -2.281800
  H       2.838615     -4.769769     -0.069569
  H       4.039919     -3.498733      0.136242
  H       1.819646     -3.522475      1.655531
  H       2.497455     -1.989065      1.110983
  H      -5.518748     -2.403315      6.001256
  H      -5.379499     -1.861448      4.301054
  H      -6.932171     -1.741277      5.167108
  H      -7.963818     -3.890194      6.102859
  H      -6.399727     -4.608779      6.567775
  H      -7.485192     -5.470234      5.450878
  H      -8.364479     -3.092424      3.850096
  H      -7.839848     -4.599270      3.121267
  H      -6.893802     -1.769966      2.451290
  H      -5.943914     -3.181399      1.995320
  H      -7.384342     -2.261844      0.196211
  H      -9.357285     -1.632635      1.675349
  H      -9.785362     -3.340387      1.732536
  H      -9.902017     -1.415937     -0.621967
  H     -11.081686     -2.621802     -0.108753
  H     -10.216629     -3.671757     -2.041481
  H      -8.616125     -2.959505     -1.852170
  H      -9.739255     -5.152587     -0.033929
  H      -8.633638     -5.454939     -1.372165
  H      -6.782413     -4.463933     -0.259985
  H      -7.678150     -5.142525      1.098715
  H      -3.552365     -5.355731      8.373251
  H      -2.729168     -4.068839      7.484669
  H      -4.275186     -4.731728      6.864695
  H      -2.878754     -8.190469      6.164819
  H      -3.367692     -7.676042      7.790876
  H      -4.377839     -7.253637      6.380751
  H      -1.271591     -6.578490      8.217851
  H      -0.631600     -7.027335      6.644572
  H      -0.567464     -4.280160      7.972910
  H      -0.498323     -4.418856      6.211271
  H       1.492703     -5.879369      6.382657
  H       1.312009     -5.306067      9.381994
  H       1.107452     -6.886839      8.615246
  H       3.416157     -6.629647      9.554301
  H       3.449509     -6.848907      7.799855
  H       5.005186     -5.022014      8.450299
  H       3.695794     -4.175119      9.287422
  H       4.049787     -3.163240      7.045912
  H       3.842146     -4.738616      6.271800
  H       1.730371     -3.433979      6.104859
  H       1.703425     -3.210027      7.861628
  N      -2.991215     -2.479059      5.461369
  H      -2.003389     -2.418523      5.728977
  H      -3.521007     -2.649990      6.317214
  H      -3.259844     -1.553537      5.121499
  N      -1.211561     -3.761953      3.747155
  N      -0.133707     -3.394197      3.780554
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655495-6PK7/orca E -6003.804546303971
  N      -3.141420     -3.170858      2.033794
  C      -3.274638     -4.102904      0.914061
  C      -2.788128     -5.493434      1.285075
  N      -3.409576     -5.914097      2.559608
  C      -4.861606     -6.198947      2.388745
  C      -5.565326     -5.866782      3.688403
  N      -5.232686     -4.493077      4.079714
  Mo     -3.213642     -4.148500      3.904866
  N      -2.523796     -5.674943      5.148595
  C      -1.804907     -6.631307      4.311407
  C      -2.722627     -7.085935      3.182198
  H      -1.490838     -7.532107      4.865557
  H      -0.877714     -6.195436      3.892527
  H      -3.498831     -7.730568      3.616174
  H      -2.193073     -7.662173      2.403760
  H      -6.645726     -6.026320      3.540509
  H      -5.250936     -6.591241      4.467146
  H      -5.254030     -5.551426      1.595445
  H      -5.006243     -7.250576      2.082053
  H      -2.693529     -3.791165      0.029859
  H      -4.327793     -4.162381      0.561067
  H      -1.700991     -5.474669      1.445069
  H      -3.014638     -6.220017      0.480038
  C      -4.111914     -1.244787      0.788305
  C      -2.888459     -1.783181      1.561514
  C      -2.662463     -0.857343      2.757315
  C      -1.663722     -1.661436      0.597698
  C      -0.400776     -2.354624      1.093298
  C       0.692124     -2.558634      0.043302
  C       0.345200     -3.637254     -0.989518
  C       1.366468     -3.660227     -2.145038
  C       2.779122     -3.253249     -1.677035
  C       3.002936     -3.668796     -0.221557
  C       2.036400     -2.918303      0.717312
  C      -6.023570     -2.345814      5.026799
  C      -6.421390     -3.746248      4.553713
  C      -7.102198     -4.463310      5.738698
  C      -7.480880     -3.591040      3.421476
  C      -6.971236     -2.835858      2.197504
  C      -7.815703     -2.978033      0.923757
  C      -9.287025     -2.592014      1.111771
  C     -10.008643     -2.473028     -0.246615
  C      -9.443507     -3.457866     -1.293137
  C      -8.912037     -4.722087     -0.615377
  C      -7.719938     -4.391480      0.305224
  C      -3.338267     -4.971245      7.372307
  C      -2.584394     -6.042898      6.578921
  C      -3.364655     -7.366443      6.752760
  C      -1.170407     -6.221137      7.198681
  C      -0.300211     -4.963330      7.165233
  C       1.207422     -5.222223      7.241615
  C       1.622939     -5.938352      8.534044
  C       3.136184     -6.162621      8.608923
  C       3.907124     -4.849933      8.445225
  C       3.508969     -4.133677      7.151656
  C       1.995802     -3.915540      7.079305
  H      -4.977307     -1.133493      1.452935
  H      -4.392883     -1.914664     -0.036767
  H      -3.880427     -0.259702      0.353886
  H      -2.446772      0.162364      2.406949
  H      -1.823145     -1.190495      3.380831
  H      -3.576743     -0.804493      3.367610
  H      -1.944415     -2.056110     -0.392090
  H      -1.477618     -0.586641      0.435631
  H      -0.714896     -3.320468      1.511662
  H       0.016351     -1.798705      1.946733
  H       0.821197     -1.606006     -0.505738
  H      -0.670045     -3.491077     -1.389605
  H       0.331152     -4.613349     -0.472752
  H       1.396417     -4.669928     -2.585147
  H       1.035713     -2.982471     -2.948190
  H       2.901050     -2.159877     -1.756868
  H       3.540930     -3.696452     -2.336408
  H       2.842263     -4.756882     -0.135285
  H       4.045487     -3.489745      0.082633
  H       1.831514     -3.531466      1.610398
  H       2.508126     -1.991605      1.082772
  H      -5.513640     -2.388327      5.998329
  H      -5.368160     -1.852996      4.296839
  H      -6.923024     -1.726611      5.158122
  H      -7.957557     -3.873997      6.103067
  H      -6.394086     -4.592335      6.569892
  H      -7.479686     -5.455829      5.454833
  H      -8.359080     -3.081534      3.851834
  H      -7.837605     -4.590675      3.126076
  H      -6.897841     -1.763011      2.442925
  H      -5.941950     -3.172656      1.994068
  H      -7.390327     -2.267659      0.190873
  H      -9.365033     -1.644979      1.669550
  H      -9.781344     -3.355180      1.736101
  H      -9.917504     -1.443329     -0.627269
  H     -11.085760     -2.656826     -0.106288
  H     -10.215777     -3.706703     -2.036749
  H      -8.620296     -2.982190     -1.852289
  H      -9.725192     -5.176105     -0.023971
  H      -8.619020     -5.475585     -1.362349
  H      -6.773736     -4.467598     -0.256330
  H      -7.663177     -5.146198      1.106339
  H      -3.562365     -5.340445      8.383494
  H      -2.736000     -4.061847      7.485973
  H      -4.284807     -4.723022      6.872387
  H      -2.906466     -8.189732      6.186496
  H      -3.389092     -7.666794      7.811756
  H      -4.399418     -7.243246      6.402159
  H      -1.290798     -6.579498      8.234431
  H      -0.648425     -7.032125      6.663454
  H      -0.577379     -4.285934      7.992211
  H      -0.511651     -4.420849      6.230153
  H       1.477929     -5.882314      6.393344
  H       1.298919     -5.324564      9.395887
  H       1.094335     -6.900709      8.620178
  H       3.403180     -6.648101      9.561234
  H       3.436118     -6.859819      7.805957
  H       4.992694     -5.036666      8.463561
  H       3.684507     -4.192811      9.305272
  H       4.037512     -3.170569      7.068902
  H       3.829547     -4.741787      6.286865
  H       1.718358     -3.436407      6.126526
  H       1.691630     -3.219873      7.884172
  N      -2.984447     -2.482113      5.465591
  H      -1.999444     -2.430331      5.745216
  H      -3.526617     -2.643276      6.315556
  H      -3.238777     -1.555415      5.118073
  N      -1.200935     -3.776773      3.761914
  N      -0.119612     -3.420736      3.807966
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655495-6PK7/orca E -6003.805313678060
  N      -3.128840     -3.170841      2.041343
  C      -3.265852     -4.102745      0.922185
  C      -2.785121     -5.495120      1.293398
  N      -3.408720     -5.913575      2.567615
  C      -4.862014     -6.192011      2.397008
  C      -5.564091     -5.855227      3.696527
  N      -5.229054     -4.480998      4.083429
  Mo     -3.206451     -4.148303      3.912389
  N      -2.535670     -5.678849      5.160735
  C      -1.816414     -6.639517      4.328845
  C      -2.726853     -7.087816      3.191030
  H      -1.514018     -7.543300      4.884764
  H      -0.882005     -6.210440      3.919046
  H      -3.506543     -7.734332      3.615934
  H      -2.191232     -7.661156      2.414743
  H      -6.644822     -6.014080      3.550342
  H      -5.248618     -6.577829      4.476641
  H      -5.251786     -5.543445      1.603326
  H      -5.011248     -7.243267      2.091283
  H      -2.684174     -3.794373      0.037238
  H      -4.319402     -4.158282      0.569425
  H      -1.697974     -5.480853      1.454040
  H      -3.014197     -6.220526      0.487994
  C      -4.106273     -1.240846      0.807040
  C      -2.877293     -1.782880      1.569624
  C      -2.641035     -0.859142      2.765229
  C      -1.661105     -1.660073      0.595657
  C      -0.391965     -2.352244      1.075481
  C       0.694601     -2.541688      0.016142
  C       0.341016     -3.605510     -1.029673
  C       1.356226     -3.613670     -2.190777
  C       2.771767     -3.214655     -1.724577
  C       3.002902     -3.650003     -0.276041
  C       2.042060     -2.911450      0.678033
  C      -6.016126     -2.326335      5.017113
  C      -6.416118     -3.729301      4.553122
  C      -7.099239     -4.437680      5.742178
  C      -7.475918     -3.579236      3.420310
  C      -6.965742     -2.834780      2.189885
  C      -7.809301     -2.991207      0.917042
  C      -9.281684     -2.606962      1.101061
  C     -10.004317     -2.504590     -0.258162
  C      -9.436351     -3.498186     -1.294709
  C      -8.901225     -4.753906     -0.604225
  C      -7.709938     -4.410506      0.312715
  C      -3.345467     -4.962357      7.382554
  C      -2.597458     -6.040709      6.592761
  C      -3.385607     -7.358969      6.770767
  C      -1.184749     -6.224962      7.213843
  C      -0.309599     -4.970433      7.182108
  C       1.197204     -5.234690      7.256561
  C       1.610843     -5.956724      8.546346
  C       3.123412     -6.185445      8.620652
  C       3.898324     -4.874557      8.461062
  C       3.502086     -4.152799      7.170053
  C       1.989626     -3.929882      7.098538
  H      -4.964113     -1.123235      1.480340
  H      -4.400024     -1.911826     -0.012650
  H      -3.875055     -0.258068      0.367257
  H      -2.422000      0.159840      2.414866
  H      -1.800988     -1.196802      3.385348
  H      -3.552888     -0.801750      3.378769
  H      -1.951549     -2.051758     -0.392490
  H      -1.476394     -0.584947      0.434154
  H      -0.692330     -3.325114      1.487534
  H       0.029619     -1.800456      1.929729
  H       0.821313     -1.581426     -0.519933
  H      -0.676144     -3.452591     -1.422158
  H       0.328840     -4.588776     -0.526607
  H       1.382683     -4.617287     -2.644751
  H       1.022213     -2.924576     -2.982822
  H       2.894454     -2.120429     -1.790411
  H       3.529637     -3.649737     -2.393807
  H       2.841635     -4.738994     -0.203548
  H       4.047204     -3.475984      0.024994
  H       1.841657     -3.536590      1.563957
  H       2.516613     -1.990212      1.053460
  H      -5.510267     -2.362422      5.991064
  H      -5.356473     -1.840637      4.286220
  H      -6.914316     -1.703721      5.140557
  H      -7.954075     -3.844743      6.101900
  H      -6.392603     -4.562799      6.575145
  H      -7.477998     -5.431275      5.463853
  H      -8.352163     -3.063903      3.847646
  H      -7.836117     -4.579904      3.132798
  H      -6.893907     -1.759514      2.424723
  H      -5.935943     -3.172470      1.990703
  H      -7.385854     -2.287113      0.177067
  H      -9.361860     -1.654197      1.648658
  H      -9.773904     -3.364535      1.733777
  H      -9.917457     -1.478579     -0.649619
  H     -11.080637     -2.691061     -0.115257
  H     -10.207937     -3.756594     -2.035767
  H      -8.614513     -3.025806     -1.858657
  H      -9.713008     -5.204285     -0.008172
  H      -8.606126     -5.514020     -1.343639
  H      -6.763689     -4.489869     -0.248304
  H      -7.650895     -5.156865      1.121441
  H      -3.571777     -5.327398      8.394790
  H      -2.738629     -4.055835      7.493738
  H      -4.290566     -4.710340      6.882008
  H      -2.934189     -8.186275      6.204903
  H      -3.409606     -7.657169      7.830367
  H      -4.420300     -7.229631      6.422232
  H      -1.308258     -6.582974      8.249321
  H      -0.665482     -7.038162      6.679386
  H      -0.583276     -4.293836      8.010853
  H      -0.519619     -4.425279      6.248426
  H       1.465165     -5.892493      6.405755
  H       1.288089     -5.345637      9.410564
  H       1.079572     -6.917977      8.628475
  H       3.388890     -6.674658      9.571478
  H       3.421446     -6.881059      7.815615
  H       4.983301     -5.064812      8.478517
  H       3.678171     -4.219612      9.323403
  H       4.033377     -3.190898      7.090681
  H       3.820969     -4.758639      6.303066
  H       1.713898     -3.446726      6.147291
  H       1.687571     -3.235923      7.905672
  N      -2.977402     -2.480843      5.469078
  H      -1.995351     -2.437110      5.760353
  H      -3.531370     -2.631027      6.313407
  H      -3.217671     -1.553591      5.113012
  N      -1.191789     -3.787976      3.777084
  N      -0.107005     -3.444050      3.835432
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655495-6PK7/orca E -6003.805903355202
  N      -3.115042     -3.169482      2.045641
  C      -3.256451     -4.100560      0.926784
  C      -2.781822     -5.495021      1.297232
  N      -3.407052     -5.911919      2.571151
  C      -4.861570     -6.184149      2.401222
  C      -5.561351     -5.844112      3.701352
  N      -5.224253     -4.469565      4.085061
  Mo     -3.198563     -4.147673      3.916490
  N      -2.544965     -5.682962      5.167718
  C      -1.825623     -6.646895      4.339816
  C      -2.729649     -7.088817      3.194318
  H      -1.533235     -7.553576      4.896483
  H      -0.885170     -6.223381      3.938128
  H      -3.512305     -7.737482      3.610482
  H      -2.188635     -7.658876      2.419483
  H      -6.642440     -6.002725      3.557660
  H      -5.243742     -6.565276      4.481948
  H      -5.249144     -5.534027      1.607825
  H      -5.015340     -7.234800      2.095711
  H      -2.673907     -3.795018      0.041384
  H      -4.310392     -4.151552      0.574205
  H      -1.694621     -5.485709      1.458035
  H      -3.014081     -6.218741      0.491215
  C      -4.094731     -1.235653      0.819354
  C      -2.862059     -1.782430      1.572996
  C      -2.614171     -0.859021      2.766510
  C      -1.653912     -1.662603      0.589074
  C      -0.378924     -2.352696      1.055237
  C       0.701858     -2.528952     -0.012282
  C       0.342150     -3.579842     -1.069043
  C       1.351792     -3.575296     -2.235032
  C       2.770018     -3.183353     -1.770908
  C       3.007732     -3.635405     -0.328574
  C       2.052070     -2.907284      0.638672
  C      -6.008196     -2.309546      5.009924
  C      -6.409581     -3.714758      4.553487
  C      -7.091582     -4.417458      5.746637
  C      -7.472461     -3.569556      3.422716
  C      -6.967531     -2.829251      2.187538
  C      -7.811811     -2.998828      0.916641
  C      -9.286849     -2.624851      1.101334
  C     -10.013737     -2.536922     -0.256641
  C      -9.440196     -3.532008     -1.288561
  C      -8.893437     -4.779169     -0.591798
  C      -7.702539     -4.420560      0.319731
  C      -3.355069     -4.958484      7.386940
  C      -2.609370     -6.041015      6.600712
  C      -3.402700     -7.356012      6.779829
  C      -1.198509     -6.229215      7.225034
  C      -0.320299     -4.976651      7.197361
  C       1.185813     -5.244217      7.274225
  C       1.595235     -5.970083      8.563225
  C       3.107185     -6.201633      8.640820
  C       3.885059     -4.891931      8.485722
  C       3.492995     -4.166612      7.195516
  C       1.981165     -3.940554      7.121129
  H      -4.946397     -1.112749      1.499472
  H      -4.399257     -1.906609      0.003579
  H      -3.862770     -0.254709      0.375894
  H      -2.390251      0.158206      2.414188
  H      -1.773876     -1.201379      3.383687
  H      -3.523467     -0.794641      3.383029
  H      -1.954059     -2.053854     -0.396386
  H      -1.469799     -0.587670      0.425534
  H      -0.665980     -3.332508      1.462034
  H       0.045846     -1.803458      1.909644
  H       0.826486     -1.562162     -0.536925
  H      -0.676646     -3.421026     -1.454706
  H       0.331457     -4.569041     -0.577710
  H       1.374811     -4.573444     -2.701030
  H       1.014917     -2.876367     -3.017150
  H       2.893634     -2.088592     -1.825042
  H       3.524196     -3.611682     -2.448586
  H       2.845964     -4.725022     -0.267757
  H       4.053577     -3.465598     -0.030589
  H       1.855657     -3.542791      1.518223
  H       2.529190     -1.990944      1.022670
  H      -5.503581     -2.340054      5.984756
  H      -5.347198     -1.828587      4.277098
  H      -6.905698     -1.685150      5.129061
  H      -7.945969     -3.822742      6.104528
  H      -6.384528     -4.539177      6.579682
  H      -7.470830     -5.412116      5.472832
  H      -8.347642     -3.053099      3.850767
  H      -7.833132     -4.571459      3.140326
  H      -6.901900     -1.752242      2.415676
  H      -5.935988     -3.162000      1.989283
  H      -7.395333     -2.295548      0.171978
  H      -9.373088     -1.669256      1.643033
  H      -9.771777     -3.382060      1.740057
  H      -9.936965     -1.512652     -0.654691
  H     -11.087996     -2.731877     -0.109652
  H     -10.211370     -3.800805     -2.026336
  H      -8.623409     -3.056426     -1.857110
  H      -9.700074     -5.232381      0.009064
  H      -8.594169     -5.541334     -1.327409
  H      -6.757448     -4.495234     -0.243869
  H      -7.634625     -5.161849      1.132342
  H      -3.585083     -5.321152      8.399210
  H      -2.745723     -4.053722      7.498143
  H      -4.298099     -4.703851      6.883973
  H      -2.954933     -8.185538      6.214303
  H      -3.427679     -7.653337      7.839626
  H      -4.436880     -7.222670      6.431375
  H      -1.326022     -6.587953      8.259751
  H      -0.679871     -7.043306      6.691364
  H      -0.593946     -4.301129      8.026942
  H      -0.527030     -4.429312      6.264387
  H       1.454216     -5.900331      6.422291
  H       1.271236     -5.360686      9.428150
  H       1.062105     -6.930623      8.641564
  H       3.369360     -6.693247      9.591318
  H       3.405976     -6.896218      7.835193
  H       4.969586     -5.084530      8.505082
  H       3.664556     -4.238413      9.349043
  H       4.026264     -3.205537      7.119454
  H       3.812629     -4.771051      6.327850
  H       1.708857     -3.454478      6.170436
  H       1.678612     -3.247954      7.929228
  N      -2.970737     -2.481974      5.472476
  H      -1.991551     -2.445074      5.774334
  H      -3.534975     -2.624043      6.311409
  H      -3.199179     -1.554049      5.110443
  N      -1.182393     -3.796742      3.789792
  N      -0.094612     -3.465044      3.861774
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655495-6PK7/orca E -6003.806366187092
  N      -3.103580     -3.169739      2.052616
  C      -3.250449     -4.100520      0.934464
  C      -2.782446     -5.497079      1.304922
  N      -3.408817     -5.911200      2.579326
  C      -4.864706     -6.177008      2.411245
  C      -5.561510     -5.832570      3.712156
  N      -5.221805     -4.457498      4.091556
  Mo     -3.193398     -4.146845      3.923568
  N      -2.555055     -5.685761      5.178090
  C      -1.836747     -6.653587      4.354005
  C      -2.735746     -7.090438      3.202658
  H      -1.552707     -7.562291      4.911752
  H      -0.891368     -6.235406      3.958317
  H      -3.520991     -7.740653      3.611568
  H      -2.190347     -7.658148      2.429260
  H      -6.643029     -5.990786      3.571505
  H      -5.241665     -6.551730      4.493662
  H      -5.250282     -5.525823      1.617811
  H      -5.023577     -7.227222      2.106834
  H      -2.667412     -3.798693      0.048148
  H      -4.304981     -4.146849      0.582766
  H      -1.695122     -5.493147      1.465263
  H      -3.018742     -6.219615      0.498988
  C      -4.088639     -1.231435      0.838169
  C      -2.851270     -1.782490      1.581582
  C      -2.593945     -0.862443      2.775870
  C      -1.650610     -1.661165      0.589077
  C      -0.369692     -2.350064      1.040424
  C       0.704289     -2.510996     -0.036650
  C       0.337727     -3.547974     -1.104770
  C       1.339827     -3.528237     -2.277100
  C       2.761180     -3.142665     -1.817082
  C       3.008219     -3.612728     -0.382107
  C       2.058696     -2.897290      0.600608
  C      -6.001897     -2.288117      4.997628
  C      -6.405727     -3.696569      4.553232
  C      -7.090957     -4.388045      5.751214
  C      -7.468187     -3.557608      3.421026
  C      -6.961756     -2.829280      2.179167
  C      -7.804075     -3.013461      0.908908
  C      -9.279737     -2.638795      1.087937
  C     -10.006379     -2.568505     -0.271199
  C      -9.431424     -3.575474     -1.290638
  C      -8.883394     -4.813236     -0.578344
  C      -7.692728     -4.441708      0.328184
  C      -3.361082     -4.949530      7.394618
  C      -2.620867     -6.038707      6.612430
  C      -3.421300     -7.348931      6.795852
  C      -1.211172     -6.232670      7.237915
  C      -0.326981     -4.984333      7.209937
  C       1.177836     -5.258901      7.288315
  C       1.582883     -5.985344      8.578376
  C       3.093686     -6.223830      8.657644
  C       3.878029     -4.918069      8.501507
  C       3.490124     -4.192393      7.210301
  C       1.979444     -3.959083      7.134863
  H      -4.935885     -1.111220      1.524374
  H      -4.399572     -1.898669      0.021713
  H      -3.859292     -0.248696      0.397343
  H      -2.367473      0.154654      2.424830
  H      -1.752654     -1.209673      3.388958
  H      -3.500753     -0.795362      3.395713
  H      -1.959111     -2.049119     -0.395067
  H      -1.467919     -0.585764      0.426758
  H      -0.642435     -3.336951      1.440164
  H       0.058599     -1.804336      1.895780
  H       0.825355     -1.537175     -0.548901
  H      -0.683455     -3.383907     -1.481702
  H       0.330184     -4.543473     -0.626257
  H       1.359387     -4.520090     -2.756473
  H       0.998193     -2.818795     -3.047586
  H       2.884816     -2.047350     -1.858555
  H       3.510855     -3.562827     -2.504791
  H       2.847072     -4.703065     -0.333974
  H       4.055926     -3.446358     -0.088789
  H       1.868345     -3.544393      1.473070
  H       2.538206     -1.986001      0.993513
  H      -5.500435     -2.309915      5.974347
  H      -5.337618     -1.815782      4.262119
  H      -6.898087     -1.660295      5.108243
  H      -7.944891     -3.788847      6.102731
  H      -6.386016     -4.504448      6.586710
  H      -7.471612     -5.384108      5.484539
  H      -8.341516     -3.034641      3.844883
  H      -7.832437     -4.560557      3.147314
  H      -6.897450     -1.749850      2.395840
  H      -5.929697     -3.163269      1.985837
  H      -7.387516     -2.318076      0.156903
  H      -9.367163     -1.676661      1.617744
  H      -9.764327     -3.388474      1.735718
  H      -9.931241     -1.549121     -0.681915
  H     -11.080348     -2.763314     -0.121866
  H     -10.202083     -3.853992     -2.025343
  H      -8.614916     -3.105968     -1.864629
  H      -9.689452     -5.259785      0.028272
  H      -8.583385     -5.584171     -1.304463
  H      -6.748009     -4.521189     -0.235372
  H      -7.622558     -5.173319      1.149320
  H      -3.594764     -5.308080      8.407530
  H      -2.747173     -4.047644      7.504182
  H      -4.301762     -4.690916      6.889509
  H      -2.979206     -8.182328      6.231586
  H      -3.446407     -7.643525      7.856396
  H      -4.455193     -7.210612      6.448548
  H      -1.341518     -6.589783      8.272834
  H      -0.696038     -7.049864      6.705596
  H      -0.598125     -4.306835      8.038702
  H      -0.530052     -4.437014      6.276308
  H       1.443844     -5.916850      6.437062
  H       1.260882     -5.373552      9.442349
  H       1.045282     -6.943354      8.657221
  H       3.352623     -6.715482      9.609017
  H       3.389962     -6.920864      7.853206
  H       4.961578     -5.116053      8.521662
  H       3.660356     -4.262469      9.363964
  H       4.028049     -3.233978      7.133330
  H       3.807172     -4.799405      6.343487
  H       1.710335     -3.472191      6.183727
  H       1.679735     -3.264560      7.942374
  N      -2.966319     -2.482282      5.477669
  H      -1.989966     -2.451125      5.789424
  H      -3.539850     -2.616275      6.311658
  H      -3.183978     -1.554137      5.109465
  N      -1.176042     -3.805444      3.805803
  N      -0.085437     -3.486568      3.892233
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655495-6PK7/orca E -6003.806688546434
  N      -3.090150     -3.166191      2.054351
  C      -3.244299     -4.094862      0.935905
  C      -2.783105     -5.494000      1.304196
  N      -3.409121     -5.906776      2.579260
  C      -4.866420     -6.166516      2.414292
  C      -5.558818     -5.819900      3.717373
  N      -5.216407     -4.444834      4.094288
  Mo     -3.186001     -4.143980      3.924597
  N      -2.560023     -5.688413      5.179152
  C      -1.843066     -6.657922      4.356114
  C      -2.739215     -7.088943      3.200352
  H      -1.565197     -7.569044      4.913124
  H      -0.894176     -6.243286      3.965069
  H      -3.526280     -7.740830      3.603127
  H      -2.191206     -7.653769      2.426761
  H      -6.640900     -5.977801      3.580958
  H      -5.235633     -6.538151      4.498290
  H      -5.251089     -5.513394      1.622101
  H      -5.030356     -7.215915      2.109746
  H      -2.661030     -3.795614      0.048727
  H      -4.299686     -4.135280      0.585795
  H      -1.695520     -5.495856      1.462892
  H      -3.024483     -6.214360      0.497820
  C      -4.073478     -1.221008      0.850841
  C      -2.833572     -1.780149      1.583996
  C      -2.562450     -0.862726      2.777307
  C      -1.640355     -1.663632      0.582221
  C      -0.354833     -2.351913      1.021467
  C       0.712628     -2.501903     -0.063841
  C       0.339602     -3.529475     -1.138825
  C       1.334432     -3.499270     -2.317071
  C       2.758747     -3.118182     -1.862376
  C       3.014456     -3.600202     -0.432905
  C       2.070828     -2.893422      0.561762
  C      -5.993022     -2.268358      4.987465
  C      -6.398380     -3.679918      4.553992
  C      -7.080957     -4.363897      5.757778
  C      -7.465095     -3.547565      3.424704
  C      -6.965572     -2.824070      2.177076
  C      -7.809537     -3.021761      0.909797
  C      -9.287449     -2.656630      1.090644
  C     -10.019243     -2.601384     -0.266414
  C      -9.440524     -3.611374     -1.280646
  C      -8.880819     -4.839800     -0.561348
  C      -7.689181     -4.452558      0.337104
  C      -3.371503     -4.954624      7.395100
  C      -2.629654     -6.042791      6.613165
  C      -3.431351     -7.352908      6.791960
  C      -1.222041     -6.239449      7.242795
  C      -0.337716     -4.991030      7.224893
  C       1.166815     -5.265890      7.308498
  C       1.566643     -5.998004      8.596979
  C       3.077141     -6.236795      8.681533
  C       3.862240     -4.930430      8.534248
  C       3.479402     -4.199142      7.244740
  C       1.969031     -3.965313      7.164468
  H      -4.915722     -1.100831      1.543225
  H      -4.392746     -1.883568      0.033721
  H      -3.843431     -0.237265      0.412654
  H      -2.329656      0.152726      2.425687
  H      -1.721096     -1.217273      3.386062
  H      -3.465917     -0.788457      3.401035
  H      -1.958020     -2.051333     -0.399131
  H      -1.456851     -0.588666      0.417665
  H      -0.616030     -3.344366      1.416279
  H       0.076926     -1.808346      1.876505
  H       0.830448     -1.523316     -0.567640
  H      -0.683842     -3.362145     -1.507972
  H       0.335175     -4.529058     -0.668866
  H       1.350575     -4.486617     -2.805748
  H       0.988295     -2.782541     -3.078746
  H       2.882601     -2.022622     -1.895719
  H       3.504077     -3.533044     -2.557969
  H       2.853790     -4.690929     -0.393003
  H       4.063881     -3.436046     -0.144572
  H       1.886028     -3.548350      1.429666
  H       2.552653     -1.985647      0.959896
  H      -5.489741     -2.282373      5.963384
  H      -5.330311     -1.801587      4.246887
  H      -6.888752     -1.639415      5.095289
  H      -7.934563     -3.762947      6.107183
  H      -6.374739     -4.474971      6.592876
  H      -7.461638     -5.361701      5.497655
  H      -8.337205     -3.023534      3.849642
  H      -7.829596     -4.552070      3.157416
  H      -6.907585     -1.742919      2.386467
  H      -5.931907     -3.152750      1.983411
  H      -7.399941     -2.327797      0.152652
  H      -9.380223     -1.691402      1.613895
  H      -9.764566     -3.405160      1.745248
  H      -9.953283     -1.584456     -0.684721
  H     -11.091174     -2.803146     -0.111762
  H     -10.211667     -3.900601     -2.010684
  H      -8.629399     -3.139982     -1.860675
  H      -9.681120     -5.287663      0.051901
  H      -8.578136     -5.613899     -1.282979
  H      -6.746771     -4.527493     -0.230928
  H      -7.608296     -5.178395      1.162290
  H      -3.610124     -5.315566      8.406018
  H      -2.757274     -4.053646      7.509746
  H      -4.309586     -4.693588      6.886487
  H      -2.988796     -8.185184      6.226367
  H      -3.458611     -7.649999      7.851729
  H      -4.464471     -7.213140      6.443009
  H      -1.356504     -6.601753      8.275377
  H      -0.704996     -7.054076      6.708370
  H      -0.612610     -4.317696      8.055796
  H      -0.536452     -4.439171      6.293218
  H       1.436413     -5.919803      6.455277
  H       1.241096     -5.389881      9.462200
  H       1.028819     -6.956384      8.669530
  H       3.332045     -6.732569      9.631857
  H       3.376820     -6.930355      7.875363
  H       4.945666     -5.128727      8.557799
  H       3.641269     -4.278564      9.398679
  H       4.017721     -3.240482      7.173846
  H       3.799550     -4.802548      6.376554
  H       1.703926     -3.473648      6.214738
  H       1.666178     -3.274776      7.974214
  N      -2.958573     -2.483430      5.480190
  H      -1.984407     -2.457341      5.799435
  H      -3.538970     -2.612564      6.310184
  H      -3.167909     -1.554528      5.109017
  N      -1.167843     -3.810774      3.815449
  N      -0.074701     -3.504870      3.915950
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655495-6PK7/orca E -6003.806955024153
  N      -3.079640     -3.165137      2.061737
  C      -3.240624     -4.092598      0.943540
  C      -2.786103     -5.493950      1.311201
  N      -3.412465     -5.904301      2.587062
  C      -4.870907     -6.158650      2.424587
  C      -5.560020     -5.808816      3.728979
  N      -5.215532     -4.433351      4.102350
  Mo     -3.183504     -4.141140      3.931493
  N      -2.568323     -5.689388      5.187775
  C      -1.852663     -6.661311      4.366692
  C      -2.745848     -7.088663      3.207487
  H      -1.579257     -7.573590      4.923995
  H      -0.901204     -6.249651      3.978778
  H      -3.534565     -7.741857      3.604947
  H      -2.195112     -7.651498      2.434429
  H      -6.642463     -5.966917      3.596100
  H      -5.233957     -6.525211      4.510261
  H      -5.254187     -5.504550      1.632635
  H      -5.039457     -7.207568      2.120851
  H      -2.657108     -3.796642      0.055378
  H      -4.296731     -4.127789      0.594917
  H      -1.698376     -5.501160      1.468863
  H      -3.031973     -6.212981      0.504993
  C      -4.064270     -1.213772      0.871691
  C      -2.820951     -1.779307      1.594270
  C      -2.539166     -0.866247      2.788658
  C      -1.634337     -1.663358      0.585225
  C      -0.343835     -2.350803      1.011883
  C       0.716432     -2.486987     -0.082541
  C       0.338140     -3.505420     -1.164372
  C       1.323965     -3.461176     -2.349643
  C       2.750866     -3.081347     -1.901877
  C       3.018245     -3.575657     -0.478751
  C       2.080108     -2.880734      0.529456
  C      -5.989448     -2.246024      4.971040
  C      -6.396748     -3.661607      4.552564
  C      -7.082820     -4.332417      5.761777
  C      -7.462772     -3.537149      3.421312
  C      -6.962269     -2.825813      2.166823
  C      -7.804609     -3.037329      0.900626
  C      -9.282778     -2.670419      1.076195
  C     -10.014396     -2.631997     -0.281526
  C      -9.435717     -3.654612     -1.282983
  C      -8.875692     -4.873633     -0.548139
  C      -7.683337     -4.474306      0.343786
  C      -3.376583     -4.947672      7.401519
  C      -2.639476     -6.041065      6.622501
  C      -3.446866     -7.347415      6.804785
  C      -1.232538     -6.243065      7.252309
  C      -0.342769     -4.998630      7.233677
  C       1.160496     -5.280075      7.318694
  C       1.556805     -6.011186      8.608796
  C       3.066201     -6.256966      8.693940
  C       3.857712     -4.954763      8.543658
  C       3.477982     -4.224529      7.252678
  C       1.968729     -3.983466      7.172568
  H      -4.903052     -1.100195      1.569527
  H      -4.387950     -1.869433      0.050641
  H      -3.836719     -0.226283      0.440725
  H      -2.301276      0.148567      2.438664
  H      -1.698157     -1.228014      3.393494
  H      -3.440191     -0.787612      3.415202
  H      -1.959349     -2.048698     -0.394596
  H      -1.451196     -0.588224      0.421067
  H      -0.592130     -3.349499      1.400153
  H       0.091319     -1.810035      1.867349
  H       0.828261     -1.503240     -0.577487
  H      -0.688470     -3.337508     -1.524240
  H       0.340132     -4.509279     -0.703594
  H       1.338403     -4.443414     -2.848521
  H       0.970545     -2.737398     -3.101240
  H       2.872301     -1.985299     -1.926451
  H       3.491906     -3.488569     -2.606494
  H       2.860818     -4.667125     -0.447717
  H       4.069307     -3.411205     -0.196660
  H       1.903546     -3.544584      1.392347
  H       2.562547     -1.975653      0.932905
  H      -5.487294     -2.248986      5.947594
  H      -5.325693     -1.788696      4.225398
  H      -6.884302     -1.614525      5.070832
  H      -7.937155     -3.727586      6.102693
  H      -6.379407     -4.435410      6.600158
  H      -7.463260     -5.332580      5.510463
  H      -8.333345     -3.006869      3.841530
  H      -7.830426     -4.542819      3.163311
  H      -6.905482     -1.742484      2.364845
  H      -5.928167     -3.155471      1.977307
  H      -7.394214     -2.351461      0.136547
  H      -9.376011     -1.698864      1.587529
  H      -9.760077     -3.410972      1.739663
  H      -9.948481     -1.620386     -0.712531
  H     -11.086316     -2.831816     -0.124298
  H     -10.206853     -3.952888     -2.009365
  H      -8.624529     -3.190417     -1.868701
  H      -9.675481     -5.313504      0.071551
  H      -8.573549     -5.657038     -1.259889
  H      -6.742039     -4.554131     -0.225397
  H      -7.599228     -5.190445      1.177036
  H      -3.618497     -5.305383      8.412790
  H      -2.758456     -4.049155      7.515048
  H      -4.312429     -4.683212      6.890796
  H      -3.008622     -8.182828      6.240575
  H      -3.474364     -7.642052      7.865204
  H      -4.479737     -7.204077      6.456629
  H      -1.368607     -6.604415      8.285012
  H      -0.719100     -7.060159      6.718123
  H      -0.615450     -4.322932      8.063388
  H      -0.538089     -4.447359      6.301067
  H       1.427439     -5.936733      6.466751
  H       1.234273     -5.399319      9.472500
  H       1.014506     -6.966845      8.683755
  H       3.318628     -6.751879      9.645371
  H       3.362586     -6.953735      7.889329
  H       4.940138     -5.158420      8.567329
  H       3.640188     -4.299882      9.406671
  H       4.021001     -3.268723      7.179177
  H       3.794515     -4.831649      6.385756
  H       1.705855     -3.491691      6.222312
  H       1.669516     -3.290446      7.981556
  N      -2.958847     -2.484657      5.488800
  H      -1.987038     -2.461599      5.815638
  H      -3.545752     -2.610637      6.314759
  H      -3.161893     -1.555340      5.115090
  N      -1.164724     -3.815681      3.834133
  N      -0.069356     -3.523701      3.950707
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655495-6PK7/orca E -6003.807129496139
  N      -3.067300     -3.165007      2.062020
  C      -3.238297     -4.089892      0.943494
  C      -2.790089     -5.493773      1.308555
  N      -3.414291     -5.902289      2.586178
  C      -4.874144     -6.151278      2.428565
  C      -5.557784     -5.799457      3.735741
  N      -5.209980     -4.424229      4.106900
  Mo     -3.177180     -4.139788      3.930682
  N      -2.569195     -5.693165      5.186067
  C      -1.855772     -6.665725      4.363990
  C      -2.749487     -7.089177      3.203763
  H      -1.584446     -7.579399      4.920059
  H      -0.903312     -6.255636      3.976813
  H      -3.538973     -7.743180      3.598406
  H      -2.198756     -7.650293      2.429469
  H      -6.640908     -5.957052      3.608022
  H      -5.228099     -6.515175      4.515982
  H      -5.257452     -5.495603      1.638012
  H      -5.047745     -7.199466      2.125055
  H      -2.656268     -3.796572      0.053417
  H      -4.295885     -4.118909      0.598693
  H      -1.701928     -5.506549      1.462946
  H      -3.042198     -6.210939      0.502615
  C      -4.049964     -1.205542      0.886410
  C      -2.804057     -1.779727      1.597582
  C      -2.509064     -0.871649      2.792805
  C      -1.624216     -1.667068      0.580796
  C      -0.329982     -2.355355      0.995757
  C       0.722469     -2.481094     -0.107902
  C       0.338484     -3.493863     -1.193065
  C       1.314466     -3.438956     -2.385952
  C       2.744133     -3.058815     -1.947233
  C       3.023968     -3.561071     -0.529309
  C       2.091976     -2.875082      0.490719
  C      -5.979326     -2.228378      4.959235
  C      -6.389097     -3.646863      4.552847
  C      -7.074067     -4.308538      5.767631
  C      -7.458032     -3.528086      3.423349
  C      -6.961899     -2.823579      2.163020
  C      -7.806954     -3.044586      0.900146
  C      -9.285241     -2.678765      1.077326
  C     -10.021271     -2.651613     -0.278273
  C      -9.444703     -3.681309     -1.273648
  C      -8.880315     -4.893568     -0.530994
  C      -7.684745     -4.484936      0.352092
  C      -3.386964     -4.959655      7.399565
  C      -2.644578     -6.048913      6.619896
  C      -3.449626     -7.357726      6.795287
  C      -1.239672     -6.250831      7.254808
  C      -0.352874     -5.004216      7.249113
  C       1.150640     -5.282613      7.340455
  C       1.542426     -6.019860      8.628439
  C       3.051975     -6.263017      8.719329
  C       3.841575     -4.958419      8.579895
  C       3.466130     -4.221927      7.291234
  C       1.956730     -3.983380      7.205799
  H      -4.884549     -1.097434      1.590282
  H      -4.379518     -1.853528      0.061494
  H      -3.823368     -0.214611      0.462902
  H      -2.264177      0.141925      2.444101
  H      -1.668827     -1.242407      3.393103
  H      -3.406922     -0.786823      3.422907
  H      -1.957149     -2.050709     -0.397006
  H      -1.439759     -0.592204      0.415970
  H      -0.568132     -3.358854      1.378777
  H       0.109763     -1.817206      1.850891
  H       0.827919     -1.493767     -0.597055
  H      -0.691509     -3.327033     -1.543610
  H       0.347477     -4.500480     -0.738391
  H       1.326953     -4.417518     -2.892044
  H       0.953202     -2.710546     -3.129321
  H       2.863136     -1.962399     -1.966318
  H       3.480419     -3.460393     -2.660028
  H       2.869801     -4.653140     -0.503843
  H       4.076777     -3.395380     -0.254556
  H       1.924105     -3.545148      1.350560
  H       2.575246     -1.971442      0.896393
  H      -5.474415     -2.223107      5.934277
  H      -5.317930     -1.777665      4.207359
  H      -6.873448     -1.595432      5.056520
  H      -7.928674     -3.701849      6.104690
  H      -6.370386     -4.405131      6.606558
  H      -7.453963     -5.310718      5.523478
  H      -8.326588     -2.994508      3.843465
  H      -7.827958     -4.534599      3.172282
  H      -6.906885     -1.738910      2.353864
  H      -5.927593     -3.151984      1.972509
  H      -7.399387     -2.362835      0.130859
  H      -9.378589     -1.703539      1.581641
  H      -9.759394     -3.415148      1.747650
  H      -9.957886     -1.643299     -0.717316
  H     -11.092442     -2.851350     -0.115890
  H     -10.217872     -3.986177     -1.995108
  H      -8.636010     -3.220550     -1.865498
  H      -9.676946     -5.329309      0.095683
  H      -8.580107     -5.682494     -1.237461
  H      -6.746447     -4.565709     -0.221911
  H      -7.593528     -5.195177      1.189588
  H      -3.633198     -5.321421      8.408343
  H      -2.771147     -4.060358      7.519243
  H      -4.320738     -4.695268      6.884997
  H      -3.007415     -8.190287      6.229912
  H      -3.479942     -7.655680      7.854690
  H      -4.481707     -7.216020      6.444146
  H      -1.379527     -6.619523      8.284423
  H      -0.721780     -7.062989      6.717377
  H      -0.631906     -4.334488      8.081567
  H      -0.544196     -4.447558      6.319127
  H       1.423363     -5.933783      6.486123
  H       1.214806     -5.413013      9.493772
  H       1.001828     -6.977035      8.696044
  H       3.300905     -6.762714      9.669190
  H       3.353584     -6.954694      7.912263
  H       4.924287     -5.160125      8.607372
  H       3.618761     -4.308702      9.445455
  H       4.007640     -3.264726      7.225075
  H       3.787394     -4.823935      6.422476
  H       1.697241     -3.486223      6.257517
  H       1.652499     -3.296034      8.017767
  N      -2.951466     -2.488207      5.490514
  H      -1.981000     -2.468095      5.821789
  H      -3.542107     -2.612655      6.314042
  H      -3.150010     -1.558060      5.116329
  N      -1.157835     -3.822453      3.842273
  N      -0.060360     -3.544038      3.972390
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655495-6PK7/orca E -6003.807273524926
  N      -3.058852     -3.165735      2.065231
  C      -3.237989     -4.089394      0.947359
  C      -2.794584     -5.494697      1.312038
  N      -3.417419     -5.900261      2.591347
  C      -4.878014     -6.146242      2.437236
  C      -5.558243     -5.792411      3.746043
  N      -5.209151     -4.416962      4.114948
  Mo     -3.176538     -4.135644      3.933553
  N      -2.571716     -5.691824      5.190084
  C      -1.859173     -6.664607      4.367911
  C      -2.753451     -7.088036      3.208253
  H      -1.586285     -7.577819      4.923931
  H      -0.907616     -6.253920      3.979284
  H      -3.542960     -7.742670      3.601813
  H      -2.202587     -7.648479      2.433570
  H      -6.641675     -5.950846      3.622284
  H      -5.225205     -6.506638      4.525987
  H      -5.261322     -5.490387      1.646923
  H      -5.054787     -7.194234      2.134779
  H      -2.657223     -3.798852      0.055449
  H      -4.296713     -4.113959      0.605762
  H      -1.706173     -5.511294      1.464304
  H      -3.051146     -6.211493      0.507210
  C      -4.038900     -1.202005      0.898278
  C      -2.791411     -1.781601      1.602171
  C      -2.486745     -0.875617      2.796784
  C      -1.616632     -1.673234      0.580002
  C      -0.318061     -2.358970      0.986860
  C       0.727922     -2.473178     -0.124422
  C       0.343824     -3.485072     -1.210287
  C       1.310646     -3.418125     -2.409859
  C       2.740874     -3.030032     -1.979818
  C       3.034089     -3.535058     -0.565572
  C       2.104234     -2.859557      0.463403
  C      -5.977784     -2.212481      4.946811
  C      -6.388025     -3.634287      4.552369
  C      -7.075364     -4.286117      5.771028
  C      -7.456617     -3.522550      3.421418
  C      -6.961717     -2.825950      2.156021
  C      -7.807839     -3.054989      0.895144
  C      -9.285523     -2.686139      1.070995
  C     -10.022974     -2.668277     -0.283967
  C      -9.449394     -3.706939     -1.271725
  C      -8.885812     -4.913834     -0.519778
  C      -7.687670     -4.499221      0.356639
  C      -3.391907     -4.959224      7.402393
  C      -2.650043     -6.049177      6.623397
  C      -3.457014     -7.357091      6.798207
  C      -1.245975     -6.254447      7.259306
  C      -0.357205     -5.009395      7.257284
  C       1.145567     -5.290929      7.351167
  C       1.534044     -6.029267      8.639464
  C       3.042890     -6.276590      8.731607
  C       3.836305     -4.974167      8.593111
  C       3.463647     -4.236446      7.304357
  C       1.954952     -3.993602      7.218329
  H      -4.871582     -1.101098      1.605528
  H      -4.370140     -1.843623      0.068984
  H      -3.814277     -0.207445      0.482332
  H      -2.233988      0.135745      2.447415
  H      -1.649143     -1.253923      3.395756
  H      -3.383187     -0.783209      3.427579
  H      -1.954938     -2.058027     -0.395498
  H      -1.432130     -0.598792      0.412222
  H      -0.544376     -3.367362      1.365543
  H       0.124047     -1.821124      1.841171
  H       0.823134     -1.483370     -0.610576
  H      -0.689919     -3.325340     -1.552975
  H       0.364184     -4.493030     -0.758980
  H       1.325988     -4.394154     -2.920691
  H       0.938942     -2.688678     -3.147046
  H       2.852621     -1.932838     -1.996174
  H       3.474786     -3.424587     -2.698926
  H       2.888200     -4.628296     -0.542939
  H       4.087519     -3.362483     -0.297586
  H       1.947035     -3.534356      1.321698
  H       2.583821     -1.954152      0.869467
  H      -5.472899     -2.197883      5.921624
  H      -5.317018     -1.768659      4.190188
  H      -6.871895     -1.578703      5.038551
  H      -7.932534     -3.678709      6.100283
  H      -6.374458     -4.373930      6.613158
  H      -7.452064     -5.291213      5.534004
  H      -8.324279     -2.985328      3.838615
  H      -7.828117     -4.530066      3.177186
  H      -6.907069     -1.740071      2.339667
  H      -5.927405     -3.154551      1.966088
  H      -7.399805     -2.378790      0.121232
  H      -9.377363     -1.706988      1.567914
  H      -9.759907     -3.416940      1.747198
  H      -9.957915     -1.663617     -0.731036
  H     -11.094353     -2.864463     -0.118761
  H     -10.223862     -4.016268     -1.989846
  H      -8.640529     -3.252151     -1.867911
  H      -9.681875     -5.342816      0.112276
  H      -8.588392     -5.709390     -1.219952
  H      -6.751596     -4.583731     -0.220425
  H      -7.592915     -5.203563      1.198635
  H      -3.640924     -5.320983      8.410463
  H      -2.774965     -4.060872      7.523604
  H      -4.323918     -4.693347      6.885567
  H      -3.015189     -8.190430      6.233832
  H      -3.488727     -7.654468      7.857695
  H      -4.488686     -7.214768      6.446177
  H      -1.387103     -6.625891      8.287751
  H      -0.728922     -7.065821      6.719781
  H      -0.636868     -4.340016      8.089827
  H      -0.545401     -4.451611      6.327447
  H       1.418119     -5.942314      6.496942
  H       1.207597     -5.421168      9.504351
  H       0.990834     -6.984948      8.707002
  H       3.289540     -6.777302      9.681518
  H       3.343271     -6.968819      7.924575
  H       4.918406     -5.178973      8.621249
  H       3.614670     -4.323968      9.458591
  H       4.007991     -3.280864      7.238274
  H       3.783254     -4.839535      6.435742
  H       1.697392     -3.494586      6.270460
  H       1.652224     -3.306439      8.031026
  N      -2.955350     -2.489180      5.496997
  H      -1.986297     -2.468749      5.832620
  H      -3.549090     -2.615696      6.318014
  H      -3.153116     -1.558465      5.123794
  N      -1.156886     -3.823572      3.859065
  N      -0.058511     -3.557487      4.005494
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655495-6PK7/orca E -6003.807387243627
  N      -3.051367     -3.173348      2.061460
  C      -3.240349     -4.096284      0.944666
  C      -2.800603     -5.502704      1.309223
  N      -3.420213     -5.904087      2.591553
  C      -4.881784     -6.147153      2.442937
  C      -5.556874     -5.791568      3.754205
  N      -5.205026     -4.416399      4.121958
  Mo     -3.173786     -4.136288      3.929696
  N      -2.567209     -5.694276      5.187351
  C      -1.857048     -6.667011      4.363307
  C      -2.756008     -7.092287      3.207864
  H      -1.579553     -7.578990      4.919053
  H      -0.908417     -6.254804      3.969234
  H      -3.544865     -7.745800      3.604589
  H      -2.208297     -7.654182      2.431935
  H      -6.640881     -5.949726      3.635379
  H      -5.220648     -6.505370      4.532929
  H      -5.266275     -5.491096      1.653352
  H      -5.062044     -7.194971      2.141771
  H      -2.662661     -3.808710      0.049805
  H      -4.300801     -4.116938      0.608326
  H      -1.711702     -5.522599      1.457688
  H      -3.062619     -6.219949      0.506584
  C      -4.029880     -1.205440      0.902733
  C      -2.780919     -1.789517      1.600440
  C      -2.469047     -0.886740      2.795934
  C      -1.610435     -1.683171      0.574362
  C      -0.308296     -2.367387      0.972908
  C       0.730013     -2.470786     -0.147307
  C       0.344860     -3.483159     -1.232279
  C       1.300413     -3.404692     -2.440093
  C       2.731533     -3.007219     -2.021549
  C       3.040758     -3.513374     -0.611143
  C       2.114326     -2.848135      0.427595
  C      -5.970486     -2.206289      4.943672
  C      -6.382560     -3.629257      4.555244
  C      -7.071195     -4.275708      5.775980
  C      -7.451103     -3.519392      3.423838
  C      -6.956487     -2.827012      2.155914
  C      -7.805296     -3.056346      0.896792
  C      -9.280953     -2.679919      1.073407
  C     -10.019937     -2.662735     -0.280741
  C      -9.453299     -3.708239     -1.265364
  C      -8.894866     -4.915047     -0.509370
  C      -7.692594     -4.502775      0.362215
  C      -3.398934     -4.970685      7.398264
  C      -2.650264     -6.056122      6.619508
  C      -3.453272     -7.367436      6.788238
  C      -1.248247     -6.259349      7.261114
  C      -0.363721     -5.011447      7.270955
  C       1.139305     -5.289037      7.372781
  C       1.522542     -6.031373      8.660348
  C       3.031477     -6.275854      8.759442
  C       3.822799     -4.971170      8.630338
  C       3.455071     -4.229221      7.342579
  C       1.946261     -3.989193      7.249995
  H      -4.861731     -1.113089      1.612194
  H      -4.360865     -1.840465      0.068209
  H      -3.807780     -0.206771      0.495352
  H      -2.210282      0.123339      2.447336
  H      -1.633604     -1.271699      3.393442
  H      -3.364353     -0.789639      3.427581
  H      -1.952877     -2.067726     -0.399743
  H      -1.425914     -0.608868      0.405215
  H      -0.524299     -3.380122      1.347521
  H       0.137489     -1.830192      1.826321
  H       0.813442     -1.478990     -0.631594
  H      -0.693200     -3.331724     -1.565679
  H       0.377988     -4.491933     -0.783518
  H       1.318414     -4.378657     -2.954774
  H       0.916549     -2.675298     -3.171118
  H       2.835333     -1.909223     -2.036296
  H       3.462043     -3.394923     -2.747816
  H       2.904030     -4.607825     -0.590192
  H       4.095027     -3.332864     -0.351781
  H       1.969564     -3.526989      1.284838
  H       2.590241     -1.940306      0.832591
  H      -5.464968     -2.187341      5.917974
  H      -5.310408     -1.766579      4.184026
  H      -6.864066     -1.571413      5.033287
  H      -7.930030     -3.668386      6.101161
  H      -6.371752     -4.358643      6.619881
  H      -7.445739     -5.282492      5.542664
  H      -8.317198     -2.979006      3.840187
  H      -7.825145     -4.526723      3.182913
  H      -6.898817     -1.740830      2.336868
  H      -5.923225     -3.158003      1.964393
  H      -7.394826     -2.384192      0.120644
  H      -9.367660     -1.698709      1.567206
  H      -9.757990     -3.406405      1.752388
  H      -9.949330     -1.660079     -0.731483
  H     -11.092262     -2.851941     -0.113542
  H     -10.230292     -4.016157     -1.981351
  H      -8.642683     -3.259889     -1.864056
  H      -9.691938     -5.337042      0.126156
  H      -8.603167     -5.715302     -1.206610
  H      -6.758979     -4.592379     -0.218091
  H      -7.597303     -5.205047      1.205872
  H      -3.650904     -5.335487      8.404492
  H      -2.785565     -4.070411      7.523889
  H      -4.329635     -4.707237      6.877779
  H      -3.005665     -8.198146      6.224491
  H      -3.488406     -7.666687      7.847097
  H      -4.484108     -7.228915      6.432205
  H      -1.392682     -6.637573      8.286654
  H      -0.725750     -7.065479      6.718952
  H      -0.650850     -4.346930      8.104905
  H      -0.547734     -4.449969      6.342699
  H       1.418545     -5.936245      6.517507
  H       1.190538     -5.426852      9.525649
  H       0.981098     -6.988466      8.721907
  H       3.274182     -6.779987      9.708581
  H       3.337567     -6.964090      7.951123
  H       4.905194     -5.173774      8.663270
  H       3.595167     -4.324855      9.497182
  H       3.997847     -3.272331      7.282632
  H       3.779968     -4.828551      6.473296
  H       1.692450     -3.486262      6.303251
  H       1.637983     -3.306591      8.064484
  N      -2.953155     -2.493237      5.495004
  H      -1.984387     -2.471879      5.831674
  H      -3.547178     -2.622544      6.315407
  H      -3.152133     -1.561956      5.123744
  N      -1.153223     -3.830531      3.866231
  N      -0.053889     -3.574943      4.024972
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655495-6PK7/orca E -6003.807502449018
  N      -3.049745     -3.177911      2.057338
  C      -3.245820     -4.101157      0.942153
  C      -2.808338     -5.507663      1.308537
  N      -3.425225     -5.903999      2.593746
  C      -4.887079     -6.146806      2.449897
  C      -5.557901     -5.791397      3.763534
  N      -5.205381     -4.416487      4.131526
  Mo     -3.177108     -4.130779      3.925978
  N      -2.563238     -5.688620      5.185884
  C      -1.854830     -6.660525      4.359898
  C      -2.759855     -7.091151      3.211193
  H      -1.568751     -7.569692      4.915883
  H      -0.911438     -6.244616      3.957440
  H      -3.547425     -7.742311      3.614219
  H      -2.216607     -7.656385      2.434467
  H      -6.642189     -5.950372      3.648868
  H      -5.218413     -6.505151      4.540607
  H      -5.273778     -5.491225      1.660968
  H      -5.068738     -7.194776      2.149913
  H      -2.670276     -3.816232      0.044986
  H      -4.307423     -4.119392      0.609660
  H      -1.719083     -5.529136      1.454244
  H      -3.074025     -6.226707      0.508786
  C      -4.022584     -1.208362      0.898597
  C      -2.774630     -1.795821      1.595328
  C      -2.457977     -0.892672      2.789458
  C      -1.605962     -1.695849      0.567839
  C      -0.300463     -2.375294      0.964417
  C       0.733201     -2.469696     -0.161347
  C       0.353482     -3.488485     -1.242066
  C       1.300861     -3.400615     -2.455545
  C       2.730136     -2.987235     -2.045982
  C       3.052930     -3.487210     -0.636410
  C       2.124754     -2.830882      0.406422
  C      -5.973539     -2.203443      4.945973
  C      -6.383630     -3.627865      4.560777
  C      -7.073621     -4.271973      5.781962
  C      -7.450782     -3.521445      3.427669
  C      -6.956285     -2.829840      2.159404
  C      -7.805177     -3.058777      0.900239
  C      -9.280015     -2.678938      1.075867
  C     -10.017738     -2.660466     -0.278947
  C      -9.453436     -3.708741     -1.262086
  C      -8.898766     -4.916152     -0.504215
  C      -7.695306     -4.505775      0.366379
  C      -3.401117     -4.971142      7.396074
  C      -2.650484     -6.054704      6.616599
  C      -3.453073     -7.366891      6.781902
  C      -1.249784     -6.259917      7.260589
  C      -0.365136     -5.012358      7.276353
  C       1.137245     -5.291456      7.383333
  C       1.515406     -6.035182      8.671566
  C       3.023652     -6.282515      8.774618
  C       3.817705     -4.979155      8.648757
  C       3.454616     -4.235666      7.360555
  C       1.946463     -3.992726      7.264515
  H      -4.855012     -1.120258      1.607820
  H      -4.352137     -1.839701      0.060703
  H      -3.800499     -0.207686      0.496245
  H      -2.192086      0.114791      2.438811
  H      -1.626130     -1.282593      3.388492
  H      -3.353307     -0.788625      3.419856
  H      -1.949626     -2.085088     -0.403985
  H      -1.421836     -0.622343      0.392875
  H      -0.505968     -3.391223      1.337475
  H       0.145810     -1.835441      1.815923
  H       0.802799     -1.477930     -0.647882
  H      -0.688240     -3.350343     -1.569861
  H       0.401397     -4.495869     -0.791549
  H       1.326238     -4.374605     -2.969843
  H       0.904606     -2.675854     -3.184584
  H       2.822464     -1.888270     -2.063480
  H       3.460528     -3.368833     -2.775574
  H       2.929131     -4.583123     -0.612841
  H       4.106480     -3.293995     -0.383390
  H       1.991866     -3.510601      1.264981
  H       2.592662     -1.917412      0.808012
  H      -5.469106     -2.180700      5.920637
  H      -5.313726     -1.765182      4.185222
  H      -6.868167     -1.569682      5.032943
  H      -7.935880     -3.667130      6.102669
  H      -6.376461     -4.349238      6.628283
  H      -7.443406     -5.281034      5.551004
  H      -8.317798     -2.981371      3.842497
  H      -7.823461     -4.529511      3.187861
  H      -6.898531     -1.743617      2.340066
  H      -5.923003     -3.160328      1.967276
  H      -7.392641     -2.387885      0.124102
  H      -9.364975     -1.697335      1.569141
  H      -9.759167     -3.404215      1.754617
  H      -9.942894     -1.658457     -0.730436
  H     -11.090886     -2.845608     -0.112617
  H     -10.230676     -4.015272     -1.978365
  H      -8.640992     -3.263239     -1.860392
  H      -9.697170     -5.334903      0.131786
  H      -8.609253     -5.718411     -1.200055
  H      -6.762578     -4.596815     -0.215148
  H      -7.599986     -5.207974      1.210069
  H      -3.654776     -5.337561      8.401270
  H      -2.788201     -4.070855      7.524180
  H      -4.330779     -4.707496      6.873896
  H      -3.003171     -8.196849      6.218921
  H      -3.490573     -7.666881      7.840463
  H      -4.483335     -7.229534      6.423773
  H      -1.395889     -6.642303      8.284344
  H      -0.726194     -7.063718      6.715940
  H      -0.655161     -4.348936      8.110204
  H      -0.545258     -4.449617      6.348163
  H       1.418606     -5.938272      6.528432
  H       1.182408     -5.430165      9.536140
  H       0.972087     -6.991291      8.731564
  H       3.262777     -6.788018      9.723936
  H       3.330663     -6.970521      7.966464
  H       4.899637     -5.183718      8.684413
  H       3.588810     -4.333035      9.515403
  H       3.999467     -3.279859      7.302300
  H       3.780208     -4.835323      6.491758
  H       1.695881     -3.487865      6.317881
  H       1.637468     -3.310908      8.079400
  N      -2.960016     -2.490962      5.493903
  H      -1.991082     -2.465948      5.830056
  H      -3.552554     -2.626771      6.314346
  H      -3.164178     -1.559151      5.126772
  N      -1.155329     -3.829756      3.877860
  N      -0.056923     -3.580261      4.049801
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655495-6PK7/orca E -6003.807621727800
  N      -3.051266     -3.188876      2.049054
  C      -3.253044     -4.113931      0.936038
  C      -2.816003     -5.519775      1.305854
  N      -3.429729     -5.909687      2.594551
  C      -4.891541     -6.153698      2.455723
  C      -5.557761     -5.799624      3.771892
  N      -5.204855     -4.425068      4.141088
  Mo     -3.180983     -4.128974      3.918347
  N      -2.554785     -5.684486      5.181991
  C      -1.848832     -6.655859      4.353705
  C      -2.762492     -7.094673      3.214907
  H      -1.551375     -7.560920      4.910441
  H      -0.912582     -6.235549      3.939485
  H      -3.548357     -7.741253      3.628373
  H      -2.226204     -7.666063      2.437701
  H      -6.642262     -5.959358      3.661191
  H      -5.215399     -6.514010      4.546812
  H      -5.281420     -5.498818      1.667718
  H      -5.073592     -7.201996      2.156820
  H      -2.679958     -3.831676      0.036486
  H      -4.315698     -4.131477      0.607368
  H      -1.726325     -5.541489      1.448582
  H      -3.084704     -6.242017      0.510064
  C      -4.020080     -1.219571      0.888010
  C      -2.773173     -1.808044      1.585926
  C      -2.455605     -0.904263      2.779474
  C      -1.604923     -1.711819      0.559500
  C      -0.296715     -2.386173      0.955299
  C       0.732364     -2.472233     -0.176152
  C       0.358025     -3.498013     -1.252001
  C       1.296648     -3.401306     -2.471568
  C       2.723909     -2.971409     -2.071866
  C       3.060924     -3.464247     -0.663134
  C       2.131334     -2.816649      0.383875
  C      -5.976079     -2.212546      4.957065
  C      -6.384275     -3.636591      4.568824
  C      -7.076385     -4.282540      5.787867
  C      -7.448612     -3.528343      3.433250
  C      -6.951211     -2.833053      2.168277
  C      -7.799913     -3.053047      0.907400
  C      -9.272835     -2.665810      1.082497
  C     -10.007801     -2.636993     -0.273650
  C      -9.448414     -3.685222     -1.259801
  C      -8.902220     -4.898680     -0.505352
  C      -7.697258     -4.498499      0.367823
  C      -3.402349     -4.974406      7.390619
  C      -2.646949     -6.054827      6.611245
  C      -3.446502     -7.369579      6.772174
  C      -1.248090     -6.258892      7.259916
  C      -0.365785     -5.009946      7.282858
  C       1.136324     -5.287447      7.397655
  C       1.508697     -6.031522      8.687391
  C       3.016596     -6.278309      8.797378
  C       3.810617     -4.974485      8.676076
  C       3.453105     -4.230539      7.386551
  C       1.945255     -3.988130      7.283917
  H      -4.854033     -1.135196      1.595892
  H      -4.346617     -1.848692      0.047247
  H      -3.798429     -0.217293      0.489507
  H      -2.186123      0.101778      2.427518
  H      -1.626068     -1.296289      3.380143
  H      -3.351365     -0.797155      3.408745
  H      -1.947468     -2.105028     -0.411093
  H      -1.422039     -0.638744      0.380151
  H      -0.492994     -3.405235      1.327514
  H       0.150115     -1.843337      1.804954
  H       0.787551     -1.480913     -0.665481
  H      -0.687336     -3.373489     -1.573838
  H       0.420961     -4.503624     -0.799377
  H       1.329522     -4.375580     -2.984922
  H       0.887545     -2.681913     -3.198864
  H       2.804457     -1.871565     -2.092648
  H       3.453898     -3.347047     -2.804953
  H       2.950455     -4.561509     -0.636412
  H       4.113627     -3.257891     -0.417019
  H       2.010733     -3.496824      1.243811
  H       2.591057     -1.897350      0.781605
  H      -5.472871     -2.190738      5.932370
  H      -5.316195     -1.772412      4.197479
  H      -6.871676     -1.580128      5.044018
  H      -7.941182     -3.680230      6.106486
  H      -6.381394     -4.358271      6.636169
  H      -7.442852     -5.292497      5.555615
  H      -8.316778     -2.989483      3.847335
  H      -7.820223     -4.535970      3.189989
  H      -6.890234     -1.747773      2.353888
  H      -5.918718     -3.165402      1.974943
  H      -7.382507     -2.381309      0.134589
  H      -9.353293     -1.685990      1.580049
  H      -9.757136     -3.391632      1.757014
  H      -9.924810     -1.633733     -0.720956
  H     -11.082568     -2.815192     -0.110245
  H     -10.226288     -3.984459     -1.978464
  H      -8.632201     -3.242475     -1.855021
  H      -9.704029     -5.314638      0.128206
  H      -8.616740     -5.700497     -1.203386
  H      -6.764805     -4.591742     -0.213843
  H      -7.605963     -5.204856      1.208496
  H      -3.656885     -5.342378      8.395027
  H      -2.791910     -4.072589      7.520684
  H      -4.331649     -4.713058      6.866596
  H      -2.991792     -8.197723      6.210314
  H      -3.486854     -7.670563      7.830386
  H      -4.476121     -7.235567      6.410927
  H      -1.396745     -6.645288      8.281818
  H      -0.720855     -7.059495      6.714005
  H      -0.661413     -4.348100      8.116046
  H      -0.541697     -4.446378      6.354439
  H       1.422653     -5.933535      6.543802
  H       1.171654     -5.426675      9.550542
  H       0.965517     -6.987862      8.744889
  H       3.251470     -6.784464      9.747430
  H       3.327649     -6.965560      7.990112
  H       4.892492     -5.178482      8.716713
  H       3.577195     -4.328898      9.541928
  H       3.997983     -3.274574      7.330975
  H       3.782601     -4.829919      6.519008
  H       1.698673     -3.482307      6.336774
  H       1.632377     -3.307416      8.098268
  N      -2.965409     -2.490027      5.487072
  H      -1.995304     -2.460037      5.819660
  H      -3.553722     -2.633585      6.309250
  H      -3.177402     -1.557889      5.125233
  N      -1.156632     -3.834687      3.884238
  N      -0.059065     -3.586427      4.064383
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655495-6PK7/orca E -6003.807740660861
  N      -3.060823     -3.199345      2.038799
  C      -3.264415     -4.128055      0.928408
  C      -2.825304     -5.532076      1.303780
  N      -3.436044     -5.914378      2.596017
  C      -4.897099     -6.162543      2.461321
  C      -5.559408     -5.812396      3.779990
  N      -5.207619     -4.438212      4.152330
  Mo     -3.190187     -4.124002      3.909024
  N      -2.544290     -5.674444      5.177759
  C      -1.841120     -6.645123      4.346870
  C      -2.765962     -7.095531      3.221635
  H      -1.528615     -7.544426      4.904781
  H      -0.914447     -6.219236      3.917307
  H      -3.549550     -7.734543      3.650687
  H      -2.239623     -7.676631      2.444604
  H      -6.643959     -5.973006      3.671931
  H      -5.215209     -6.528547      4.552141
  H      -5.291542     -5.508388      1.674870
  H      -5.077187     -7.211350      2.162508
  H      -2.692832     -3.847807      0.027322
  H      -4.327496     -4.147370      0.601963
  H      -1.735234     -5.551925      1.444050
  H      -3.095169     -6.259121      0.512848
  C      -4.023160     -1.233137      0.867300
  C      -2.779091     -1.820238      1.571588
  C      -2.465031     -0.912856      2.763316
  C      -1.608148     -1.728529      0.549442
  C      -0.298710     -2.395969      0.950607
  C       0.729561     -2.478124     -0.182717
  C       0.364409     -3.514377     -1.251580
  C       1.298780     -3.413328     -2.474081
  C       2.722333     -2.965647     -2.080431
  C       3.068252     -3.446591     -0.669775
  C       2.133588     -2.804070      0.375813
  C      -5.987301     -2.230867      4.978412
  C      -6.390234     -3.653593      4.580490
  C      -7.085047     -4.306819      5.794143
  C      -7.449642     -3.541845      3.440832
  C      -6.947726     -2.836224      2.183706
  C      -7.793029     -3.042731      0.918365
  C      -9.265402     -2.652877      1.091842
  C      -9.994420     -2.607937     -0.267075
  C      -9.434916     -3.649077     -1.260871
  C      -8.895707     -4.871370     -0.515624
  C      -7.692715     -4.483472      0.365871
  C      -3.399357     -4.971241      7.385608
  C      -2.641263     -6.049228      6.605239
  C      -3.438838     -7.365762      6.762474
  C      -1.243937     -6.253687      7.257201
  C      -0.361871     -5.004811      7.283371
  C       1.139653     -5.283007      7.403790
  C       1.507186     -6.025584      8.695811
  C       3.014537     -6.273641      8.810930
  C       3.810025     -4.970617      8.690544
  C       3.457332     -4.228245      7.398743
  C       1.949991     -3.984555      7.291150
  H      -4.859660     -1.146913      1.571933
  H      -4.346140     -1.864078      0.026518
  H      -3.799661     -0.231793      0.467548
  H      -2.194877      0.092031      2.408503
  H      -1.636958     -1.302885      3.367248
  H      -3.362006     -0.804717      3.390675
  H      -1.945840     -2.128106     -0.420259
  H      -1.427014     -0.656087      0.364248
  H      -0.489236     -3.415945      1.324532
  H       0.146455     -1.848020      1.797866
  H       0.772046     -1.489149     -0.678061
  H      -0.683176     -3.404210     -1.571687
  H       0.440319     -4.516560     -0.793391
  H       1.341138     -4.389679     -2.982819
  H       0.879659     -2.702108     -3.203751
  H       2.791198     -1.865122     -2.107763
  H       3.454542     -3.337714     -2.813155
  H       2.970843     -4.544923     -0.636627
  H       4.119065     -3.226442     -0.427477
  H       2.021775     -3.481710      1.238873
  H       2.583695     -1.877786      0.768347
  H      -5.486216     -2.213945      5.954973
  H      -5.327336     -1.783868      4.222907
  H      -6.885250     -1.602054      5.067435
  H      -7.952453     -3.708155      6.112461
  H      -6.392499     -4.384250      6.644357
  H      -7.448241     -5.316754      5.556741
  H      -8.321906     -3.008856      3.854090
  H      -7.815819     -4.549404      3.188788
  H      -6.885831     -1.752722      2.379684
  H      -5.915076     -3.168091      1.990260
  H      -7.370915     -2.365209      0.153148
  H      -9.344983     -1.678003      1.599166
  H      -9.754451     -3.384281      1.756892
  H      -9.904859     -1.600759     -0.704272
  H     -11.070703     -2.782870     -0.110180
  H     -10.211067     -3.939177     -1.985142
  H      -8.614952     -3.203703     -1.848960
  H      -9.701414     -5.290302      0.110997
  H      -8.610228     -5.667841     -1.219783
  H      -6.758325     -4.574092     -0.213166
  H      -7.607159     -5.198227      1.200077
  H      -3.653182     -5.340485      8.389772
  H      -2.790166     -4.068562      7.516570
  H      -4.329079     -4.711235      6.861536
  H      -2.980547     -8.192351      6.201131
  H      -3.481234     -7.667984      7.820337
  H      -4.468069     -7.234015      6.399302
  H      -1.394434     -6.641900      8.278180
  H      -0.715100     -7.052994      6.710818
  H      -0.660378     -4.342450      8.115187
  H      -0.534482     -4.441879      6.353908
  H       1.428429     -5.930505      6.551759
  H       1.168133     -5.419001      9.557000
  H       0.962912     -6.981319      8.753202
  H       3.245928     -6.778924      9.762333
  H       3.327505     -6.962112      8.005409
  H       4.891636     -5.175322      8.735077
  H       3.574082     -4.323564      9.554651
  H       4.003405     -3.272918      7.343379
  H       3.788867     -4.829386      6.533157
  H       1.706645     -3.479601      6.342667
  H       1.635342     -3.302631      8.103840
  N      -2.974465     -2.483447      5.477112
  H      -2.001760     -2.445843      5.801362
  H      -3.553976     -2.637950      6.303554
  H      -3.199204     -1.551189      5.123363
  N      -1.162088     -3.836549      3.887562
  N      -0.066916     -3.581111      4.069951
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655495-6PK7/orca E -6003.807853710623
  N      -3.075261     -3.212810      2.028524
  C      -3.270595     -4.147309      0.920261
  C      -2.824734     -5.548158      1.302188
  N      -3.435494     -5.925419      2.595936
  C      -4.895484     -6.180059      2.460303
  C      -5.559952     -5.832671      3.778531
  N      -5.211293     -4.457208      4.154111
  Mo     -3.198777     -4.128078      3.899919
  N      -2.532932     -5.670127      5.174578
  C      -1.829884     -6.640557      4.343507
  C      -2.762177     -7.101790      3.228631
  H      -1.505976     -7.534483      4.903658
  H      -0.910226     -6.210673      3.903071
  H      -3.543874     -7.733212      3.671957
  H      -2.243884     -7.692503      2.453243
  H      -6.644104     -5.993493      3.667774
  H      -5.218374     -6.550227      4.550375
  H      -5.292952     -5.527115      1.674257
  H      -5.070437     -7.229692      2.160892
  H      -2.698245     -3.866169      0.020052
  H      -4.332649     -4.173626      0.591710
  H      -1.734639     -5.562729      1.443095
  H      -3.090718     -6.280263      0.514647
  C      -4.036760     -1.254594      0.840809
  C      -2.794798     -1.832654      1.556227
  C      -2.493277     -0.919459      2.746513
  C      -1.617748     -1.737666      0.541613
  C      -0.309624     -2.397737      0.954179
  C       0.724826     -2.485575     -0.173673
  C       0.368517     -3.531103     -1.236533
  C       1.308151     -3.435203     -2.455564
  C       2.728057     -2.978685     -2.058799
  C       3.069621     -3.448257     -0.643288
  C       2.127574     -2.802223      0.393445
  C      -5.996485     -2.259980      5.001501
  C      -6.396856     -3.678344      4.586718
  C      -7.094794     -4.342837      5.792505
  C      -7.451339     -3.556484      3.443680
  C      -6.943850     -2.837513      2.196678
  C      -7.788343     -3.024205      0.927699
  C      -9.259372     -2.630621      1.104129
  C      -9.985338     -2.563201     -0.255483
  C      -9.428716     -3.593028     -1.262753
  C      -8.896062     -4.827915     -0.533719
  C      -7.693596     -4.458135      0.356632
  C      -3.392846     -4.967458      7.380672
  C      -2.632553     -6.044953      6.601496
  C      -3.427462     -7.363106      6.758765
  C      -1.235942     -6.246339      7.255906
  C      -0.354213     -4.997137      7.276992
  C       1.147331     -5.274412      7.399061
  C       1.514561     -6.011102      8.694601
  C       3.022011     -6.257566      8.811963
  C       3.816476     -4.954413      8.686446
  C       3.464579     -4.218181      7.390876
  C       1.957135     -3.976157      7.280669
  H      -4.876952     -1.162672      1.540374
  H      -4.354186     -1.893237      0.003762
  H      -3.812583     -0.256460      0.433466
  H      -2.231945      0.087084      2.389535
  H      -1.662790     -1.299181      3.353927
  H      -3.392479     -0.819016      3.372024
  H      -1.946808     -2.142091     -0.429079
  H      -1.440362     -0.665004      0.354162
  H      -0.504856     -3.414242      1.333104
  H       0.131383     -1.844200      1.800213
  H       0.765467     -1.500251     -0.676433
  H      -0.678056     -3.427310     -1.562263
  H       0.446141     -4.529708     -0.770862
  H       1.357077     -4.415207     -2.956705
  H       0.889350     -2.731324     -3.192533
  H       2.792546     -1.878059     -2.093563
  H       3.465059     -3.352761     -2.785723
  H       2.976532     -4.546742     -0.602703
  H       4.118451     -3.222009     -0.397913
  H       2.013972     -3.474491      1.260271
  H       2.572156     -1.871490      0.781814
  H      -5.495134     -2.255229      5.978309
  H      -5.337042     -1.802475      4.251958
  H      -6.895534     -1.633834      5.098218
  H      -7.960738     -3.744695      6.115641
  H      -6.402956     -4.430280      6.642420
  H      -7.460881     -5.349418      5.545507
  H      -8.326926     -3.029692      3.858104
  H      -7.813336     -4.562451      3.178978
  H      -6.877454     -1.756767      2.406579
  H      -5.912337     -3.172117      2.001486
  H      -7.362492     -2.338735      0.171649
  H      -9.335711     -1.662833      1.625392
  H      -9.752655     -3.369424      1.757870
  H      -9.890038     -1.550372     -0.678257
  H     -11.062823     -2.735180     -0.103421
  H     -10.205123     -3.870083     -1.991894
  H      -8.606169     -3.143281     -1.843939
  H      -9.705014     -5.252061      0.085165
  H      -8.612304     -5.615626     -1.248384
  H      -6.757523     -4.546613     -0.220039
  H      -7.615730     -5.184437      1.181651
  H      -3.644386     -5.335481      8.385922
  H      -2.785112     -4.063332      7.509414
  H      -4.324005     -4.710314      6.857479
  H      -2.966041     -8.188968      6.198785
  H      -3.470655     -7.664748      7.816866
  H      -4.456601     -7.234177      6.394345
  H      -1.387164     -6.630122      8.278492
  H      -0.706229     -7.047755      6.713390
  H      -0.652974     -4.331243      8.105941
  H      -0.527159     -4.438240      6.344960
  H       1.436577     -5.925839      6.550131
  H       1.174325     -5.401193      9.553019
  H       0.970854     -6.966975      8.755538
  H       3.253120     -6.758435      9.765800
  H       3.336112     -6.949397      8.009718
  H       4.898269     -5.157842      8.733100
  H       3.578939     -4.303618      9.547348
  H       4.009977     -3.262639      7.331953
  H       3.797699     -4.822870      6.528330
  H       1.714140     -3.476291      6.329430
  H       1.641295     -3.290202      8.089519
  N      -2.982432     -2.480331      5.463628
  H      -2.006720     -2.435069      5.777654
  H      -3.551807     -2.643179      6.295510
  H      -3.219752     -1.548818      5.116318
  N      -1.168797     -3.832213      3.878550
  N      -0.075620     -3.560342      4.049079
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655495-6PK7/orca E -6003.807924158945
  N      -3.089753     -3.212840      2.020913
  C      -3.275328     -4.150268      0.912862
  C      -2.825455     -5.548601      1.298828
  N      -3.436746     -5.924550      2.592490
  C      -4.895878     -6.184729      2.456042
  C      -5.561788     -5.842407      3.775019
  N      -5.216054     -4.466905      4.154785
  Mo     -3.207763     -4.125009      3.892488
  N      -2.526889     -5.662563      5.168682
  C      -1.824314     -6.631989      4.336599
  C      -2.761647     -7.098209      3.228192
  H      -1.494371     -7.523620      4.896890
  H      -0.908314     -6.199943      3.890443
  H      -3.542486     -7.723489      3.681499
  H      -2.250300     -7.695566      2.453215
  H      -6.645754     -6.002390      3.661392
  H      -5.223098     -6.562404      4.545666
  H      -5.296563     -5.531133      1.672018
  H      -5.066320     -7.234353      2.154016
  H      -2.700023     -3.867081      0.015307
  H      -4.335693     -4.181320      0.579904
  H      -1.735504     -5.559516      1.440938
  H      -3.087969     -6.283199      0.512495
  C      -4.047305     -1.264034      0.812535
  C      -2.809351     -1.833109      1.541933
  C      -2.522095     -0.911871      2.729076
  C      -1.623869     -1.740430      0.534451
  C      -0.316990     -2.394752      0.962592
  C       0.728683     -2.493553     -0.153594
  C       0.381844     -3.546123     -1.212667
  C       1.335084     -3.460891     -2.421986
  C       2.750970     -3.002921     -2.012888
  C       3.076594     -3.463121     -0.590537
  C       2.124347     -2.808410      0.431272
  C      -6.008186     -2.280049      5.020761
  C      -6.404301     -3.695644      4.593429
  C      -7.101140     -4.370646      5.793965
  C      -7.456792     -3.569395      3.449558
  C      -6.947147     -2.841441      2.208939
  C      -7.791690     -3.016247      0.938443
  C      -9.263016     -2.625478      1.118569
  C      -9.988263     -2.544008     -0.240518
  C      -9.430370     -3.562486     -1.258632
  C      -8.896800     -4.804800     -0.543062
  C      -7.696022     -4.444466      0.353791
  C      -3.387074     -4.960234      7.374373
  C      -2.627743     -6.038043      6.594617
  C      -3.422377     -7.356306      6.751596
  C      -1.231033     -6.239161      7.248980
  C      -0.347283     -4.991205      7.262530
  C       1.154281     -5.269898      7.380829
  C       1.524131     -6.003687      8.677266
  C       3.031704     -6.250134      8.792265
  C       3.826034     -4.947430      8.661828
  C       3.472224     -4.214559      7.364888
  C       1.964696     -3.972587      7.256414
  H      -4.891338     -1.159851      1.505639
  H      -4.361194     -1.913305     -0.017533
  H      -3.818920     -0.272084      0.392647
  H      -2.269462      0.095542      2.368254
  H      -1.690112     -1.279318      3.342146
  H      -3.424458     -0.817786      3.350981
  H      -1.944887     -2.153034     -0.435500
  H      -1.449298     -0.668408      0.341033
  H      -0.520772     -3.405551      1.347967
  H       0.116851     -1.835262      1.807570
  H       0.776428     -1.512112     -0.663322
  H      -0.660885     -3.442436     -1.550427
  H       0.452391     -4.541585     -0.739260
  H       1.388630     -4.444981     -2.914537
  H       0.925425     -2.762603     -3.169297
  H       2.816868     -1.902627     -2.054495
  H       3.495416     -3.382539     -2.729262
  H       2.981214     -4.561113     -0.543157
  H       4.123035     -3.236719     -0.335391
  H       1.999851     -3.474321      1.301501
  H       2.566115     -1.875675      0.817984
  H      -5.503955     -2.284432      5.996197
  H      -5.352155     -1.812170      4.274701
  H      -6.909242     -1.658282      5.126280
  H      -7.964511     -3.772689      6.123950
  H      -6.407380     -4.467207      6.641302
  H      -7.470923     -5.374004      5.539566
  H      -8.335693     -3.048845      3.864903
  H      -7.813382     -4.575304      3.176951
  H      -6.878537     -1.762601      2.427820
  H      -5.916446     -3.177647      2.012309
  H      -7.366768     -2.323589      0.188525
  H      -9.339992     -1.663505      1.650362
  H      -9.756003     -3.371441      1.764324
  H      -9.893775     -1.526576     -0.652202
  H     -11.065674     -2.718640     -0.091048
  H     -10.206574     -3.832794     -1.990514
  H      -8.608580     -3.105873     -1.835500
  H      -9.705966     -5.236622      0.070122
  H      -8.611313     -5.584016     -1.266249
  H      -6.758048     -4.528528     -0.220410
  H      -7.622174     -5.178947      1.171950
  H      -3.636089     -5.327685      8.380464
  H      -2.778955     -4.056063      7.501323
  H      -4.319676     -4.703312      6.853435
  H      -2.960546     -8.181402      6.190812
  H      -3.465155     -7.658951      7.809452
  H      -4.451607     -7.227342      6.387680
  H      -1.382091     -6.617469      8.273594
  H      -0.703155     -7.044238      6.710179
  H      -0.642261     -4.322038      8.090147
  H      -0.522992     -4.435135      6.329094
  H       1.440474     -5.924027      6.532969
  H       1.185440     -5.392186      9.535122
  H       0.980275     -6.959284      8.740920
  H       3.264674     -6.748442      9.746961
  H       3.344130     -6.944158      7.991285
  H       4.907881     -5.150725      8.707336
  H       3.589881     -4.294348      9.521344
  H       4.017565     -3.259197      7.302965
  H       3.804274     -4.821255      6.503373
  H       1.720043     -3.476155      6.303811
  H       1.650437     -3.283483      8.063132
  N      -2.988366     -2.472214      5.454315
  H      -2.009767     -2.422351      5.758261
  H      -3.548037     -2.642457      6.291279
  H      -3.235430     -1.540506      5.114482
  N      -1.178554     -3.816751      3.868700
  N      -0.088675     -3.528361      4.028252
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655495-6PK7/orca E -6003.807947273473
  N      -3.091915     -3.219116      2.016128
  C      -3.271427     -4.159463      0.909312
  C      -2.819570     -5.555594      1.299584
  N      -3.432538     -5.930357      2.592687
  C      -4.891031     -6.193102      2.454157
  C      -5.559606     -5.851448      3.771884
  N      -5.216097     -4.475735      4.152028
  Mo     -3.208804     -4.128718      3.889274
  N      -2.525589     -5.662970      5.168887
  C      -1.821183     -6.633040      4.339427
  C      -2.756865     -7.101978      3.230920
  H      -1.491674     -7.523718      4.901521
  H      -0.904401     -6.201262      3.894187
  H      -3.537647     -7.726483      3.685411
  H      -2.245130     -7.700896      2.457424
  H      -6.643255     -6.011910      3.655713
  H      -5.222702     -6.571095      4.543530
  H      -5.291624     -5.540061      1.669624
  H      -5.059206     -7.242995      2.151941
  H      -2.694044     -3.876803      0.013075
  H      -4.330669     -4.193738      0.573154
  H      -1.729856     -5.564239      1.443720
  H      -3.079317     -6.292318      0.514294
  C      -4.053441     -1.278119      0.797520
  C      -2.816279     -1.839167      1.534410
  C      -2.539406     -0.913790      2.720437
  C      -1.626565     -1.743629      0.531352
  C      -0.318942     -2.395041      0.964890
  C       0.731834     -2.495893     -0.145826
  C       0.388486     -3.547874     -1.206621
  C       1.348178     -3.464574     -2.411013
  C       2.762383     -3.008117     -1.994653
  C       3.080300     -3.468899     -0.570722
  C       2.123819     -2.812992      0.446403
  C      -6.010885     -2.294924      5.029300
  C      -6.405624     -3.708270      4.593651
  C      -7.102527     -4.389828      5.790381
  C      -7.457573     -3.576567      3.449896
  C      -6.946825     -2.843925      2.212350
  C      -7.794137     -3.008877      0.942410
  C      -9.263943     -2.614501      1.127143
  C      -9.991079     -2.522895     -0.230228
  C      -9.437765     -3.536844     -1.255302
  C      -8.906712     -4.785080     -0.548238
  C      -7.704008     -4.434060      0.349890
  C      -3.385750     -4.954733      7.372570
  C      -2.627044     -6.034777      6.595468
  C      -3.421813     -7.352479      6.755894
  C      -1.230275     -6.234278      7.250366
  C      -0.345756     -4.986751      7.257992
  C       1.155937     -5.265505      7.374219
  C       1.527664     -5.996645      8.671603
  C       3.035389     -6.242462      8.785347
  C       3.829240     -4.939868      8.651085
  C       3.473883     -4.209858      7.352964
  C       1.966218     -3.968492      7.245436
  H      -4.900826     -1.172290      1.486226
  H      -4.362270     -1.932479     -0.030372
  H      -3.826264     -0.287760      0.373185
  H      -2.294281      0.095110      2.358472
  H      -1.705824     -1.272586      3.336561
  H      -3.444072     -0.826149      3.340003
  H      -1.943157     -2.158544     -0.438921
  H      -1.455340     -0.671200      0.337279
  H      -0.524442     -3.405038      1.352257
  H       0.110424     -1.833118      1.810619
  H       0.784296     -1.514598     -0.655430
  H      -0.652298     -3.442076     -1.549528
  H       0.454815     -4.543503     -0.732919
  H       1.403187     -4.449085     -2.902537
  H       0.943433     -2.766316     -3.161008
  H       2.829503     -1.907887     -2.035789
  H       3.510068     -3.388314     -2.707329
  H       2.983058     -4.566747     -0.523915
  H       4.125746     -3.244054     -0.310218
  H       1.994007     -3.478683      1.316043
  H       2.565020     -1.880982      0.835490
  H      -5.505630     -2.305215      6.004197
  H      -5.356061     -1.821436      4.285955
  H      -6.912564     -1.674880      5.139585
  H      -7.964180     -3.791795      6.124649
  H      -6.408203     -4.493037      6.636442
  H      -7.474954     -5.390742      5.530345
  H      -8.336506     -3.057500      3.866990
  H      -7.814436     -4.581140      3.172859
  H      -6.873544     -1.766544      2.436759
  H      -5.917877     -3.183681      2.012667
  H      -7.368721     -2.313517      0.195321
  H      -9.336914     -1.655401      1.664669
  H      -9.758295     -3.362488      1.769487
  H      -9.894600     -1.503291     -0.635998
  H     -11.068720     -2.695528     -0.080096
  H     -10.216045     -3.800582     -1.987382
  H      -8.615783     -3.079202     -1.831083
  H      -9.716329     -5.218468      0.063220
  H      -8.624280     -5.560437     -1.276727
  H      -6.766432     -4.518708     -0.224828
  H      -7.633012     -5.173282      1.164070
  H      -3.634921     -5.319728      8.379529
  H      -2.777073     -4.050664      7.497444
  H      -4.318265     -4.698326      6.851219
  H      -2.960393     -8.178620      6.196346
  H      -3.463890     -7.653148      7.814340
  H      -4.451218     -7.224041      6.392376
  H      -1.381537     -6.607745      8.276723
  H      -0.703260     -7.042426      6.715297
  H      -0.638753     -4.314946      8.084172
  H      -0.523314     -4.433340      6.323272
  H       1.440590     -5.921599      6.527377
  H       1.189653     -5.383785      9.528740
  H       0.984073     -6.952248      8.737468
  H       3.269638     -6.738532      9.740883
  H       3.347074     -6.938235      7.985603
  H       4.911176     -5.142789      8.695918
  H       3.593857     -4.284989      9.509437
  H       4.018841     -3.254448      7.288595
  H       3.805403     -4.818145      6.492379
  H       1.720441     -3.474591      6.291792
  H       1.652632     -3.277235      8.050559
  N      -2.990512     -2.469888      5.446865
  H      -2.011489     -2.419031      5.749306
  H      -3.548894     -2.639372      6.284813
  H      -3.238706     -1.538658      5.106596
  N      -1.181683     -3.813357      3.863972
  N      -0.092744     -3.518412      4.020724
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655495-6PK7/orca E -6003.807969903546
  N      -3.095493     -3.224103      2.011917
  C      -3.270770     -4.167137      0.906581
  C      -2.817597     -5.561055      1.301150
  N      -3.431062     -5.934359      2.594161
  C      -4.888903     -6.198889      2.454704
  C      -5.558343     -5.859861      3.772155
  N      -5.216173     -4.485219      4.154330
  Mo     -3.210572     -4.130410      3.887025
  N      -2.525527     -5.662492      5.169317
  C      -1.820202     -6.633370      4.342117
  C      -2.754546     -7.104328      3.233498
  H      -1.491777     -7.523674      4.905538
  H      -0.902234     -6.202447      3.897933
  H      -3.534864     -7.729030      3.688570
  H      -2.242302     -7.703921      2.460885
  H      -6.641837     -6.020330      3.654009
  H      -5.222771     -6.580465      4.543455
  H      -5.289842     -5.544983      1.670928
  H      -5.055840     -7.248541      2.151013
  H      -2.691433     -3.885760      0.011241
  H      -4.329111     -4.203523      0.567740
  H      -1.727991     -5.568066      1.446261
  H      -3.075885     -6.299956      0.517356
  C      -4.060441     -1.291053      0.782068
  C      -2.824647     -1.845051      1.526517
  C      -2.556670     -0.914821      2.710279
  C      -1.631617     -1.748276      0.527074
  C      -0.322813     -2.397539      0.963406
  C       0.731447     -2.498057     -0.143262
  C       0.389574     -3.545900     -1.208572
  C       1.355054     -3.462271     -2.408365
  C       2.768260     -3.009981     -1.984349
  C       3.078989     -3.475907     -0.560483
  C       2.119585     -2.820964      0.454603
  C      -6.015855     -2.311005      5.043422
  C      -6.407456     -3.722252      4.598401
  C      -7.105755     -4.411067      5.790205
  C      -7.457111     -3.585781      3.453306
  C      -6.941739     -2.850445      2.219223
  C      -7.788906     -3.004787      0.948063
  C      -9.257043     -2.604447      1.133158
  C      -9.981766     -2.502111     -0.224678
  C      -9.431027     -3.512378     -1.254787
  C      -8.906617     -4.767273     -0.554547
  C      -7.704587     -4.427255      0.348848
  C      -3.383996     -4.947010      7.371057
  C      -2.626906     -6.030036      6.596700
  C      -3.422467     -7.346712      6.761275
  C      -1.230070     -6.228629      7.252279
  C      -0.344886     -4.981495      7.256555
  C       1.156956     -5.260378      7.370496
  C       1.529988     -5.992472      8.666962
  C       3.037821     -6.237716      8.779665
  C       3.831006     -4.934706      8.645759
  C       3.474764     -4.204003      7.348293
  C       1.966990     -3.963168      7.241426
  H      -4.911137     -1.182501      1.466164
  H      -4.364930     -1.950387     -0.043372
  H      -3.833441     -0.302694      0.352958
  H      -2.319075      0.095173      2.346167
  H      -1.721085     -1.264561      3.329080
  H      -3.463187     -0.832917      3.328059
  H      -1.944991     -2.165592     -0.443050
  H      -1.463476     -0.675589      0.331962
  H      -0.527356     -3.407623      1.351424
  H       0.102534     -1.834121      1.810027
  H       0.789784     -1.515412     -0.649646
  H      -0.649339     -3.435700     -1.555506
  H       0.450881     -4.543129     -0.737521
  H       1.410181     -4.445915     -2.901586
  H       0.955588     -2.761535     -3.158863
  H       2.837657     -1.909768     -2.021818
  H       3.518338     -3.389429     -2.694899
  H       2.978866     -4.573652     -0.517548
  H       4.123802     -3.254435     -0.294625
  H       1.984239     -3.489019      1.321638
  H       2.561476     -1.891460      0.848872
  H      -5.511861     -2.327089      6.018922
  H      -5.360815     -1.831403      4.304378
  H      -6.918766     -1.693279      5.156607
  H      -7.965769     -3.812857      6.128302
  H      -6.411814     -4.521765      6.635570
  H      -7.481002     -5.409121      5.523516
  H      -8.336422     -3.066971      3.869890
  H      -7.814553     -4.589126      3.172426
  H      -6.862037     -1.774577      2.448654
  H      -5.914945     -3.196076      2.018677
  H      -7.360027     -2.307751      0.204553
  H      -9.326059     -1.647908      1.675763
  H      -9.755854     -3.353373      1.770921
  H      -9.880771     -1.480598     -0.624466
  H     -11.060306     -2.671356     -0.077141
  H     -10.209293     -3.768496     -1.989596
  H      -8.606298     -3.054889     -1.826752
  H      -9.719330     -5.201155      0.052421
  H      -8.625811     -5.539059     -1.287414
  H      -6.765416     -4.514218     -0.222910
  H      -7.640590     -5.170920      1.159629
  H      -3.633902     -5.309237      8.378842
  H      -2.773985     -4.043526      7.493818
  H      -4.316015     -4.690293      6.849017
  H      -2.962716     -8.173961      6.201970
  H      -3.462538     -7.645746      7.820246
  H      -4.452493     -7.218054      6.399617
  H      -1.382075     -6.598557      8.279819
  H      -0.703822     -7.039236      6.720202
  H      -0.636135     -4.308957      8.082764
  H      -0.524200     -4.428656      6.321850
  H       1.440565     -5.916026      6.522973
  H       1.192012     -5.380790      9.524942
  H       0.986805     -6.948375      8.731928
  H       3.272856     -6.734174      9.734803
  H       3.349405     -6.932925      7.979393
  H       4.913041     -5.137195      8.690038
  H       3.595692     -4.280500      9.504644
  H       4.019197     -3.248256      7.284500
  H       3.806394     -4.811413      6.487139
  H       1.720689     -3.469132      6.288002
  H       1.653446     -3.272077      8.046702
  N      -2.990469     -2.465357      5.439902
  H      -2.010490     -2.414173      5.739331
  H      -3.546201     -2.633880      6.279745
  H      -3.239572     -1.534248      5.100001
  N      -1.186426     -3.811954      3.859597
  N      -0.098391     -3.512406      4.015739
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655495-6PK7/orca E -6003.807984544175
  N      -3.093520     -3.228564      2.008839
  C      -3.264832     -4.174077      0.904948
  C      -2.810907     -5.566550      1.303376
  N      -3.426304     -5.938720      2.595852
  C      -4.883528     -6.204618      2.454030
  C      -5.555421     -5.866420      3.770212
  N      -5.215098     -4.491938      4.153236
  Mo     -3.209502     -4.132618      3.886087
  N      -2.527774     -5.662578      5.171978
  C      -1.819669     -6.634673      4.348945
  C      -2.749389     -7.107197      3.237126
  H      -1.494261     -7.524682      4.914721
  H      -0.899228     -6.205079      3.908444
  H      -3.529597     -7.734472      3.688927
  H      -2.232794     -7.705287      2.466281
  H      -6.638513     -6.028022      3.649797
  H      -5.220616     -6.586961      4.542119
  H      -5.283584     -5.550798      1.669695
  H      -5.049198     -7.254371      2.149841
  H      -2.683156     -3.894088      0.010565
  H      -4.322138     -4.212029      0.563000
  H      -1.721594     -5.572115      1.450624
  H      -3.066913     -6.307262      0.520474
  C      -4.060316     -1.299069      0.773654
  C      -2.825475     -1.850098      1.521805
  C      -2.561745     -0.917544      2.704571
  C      -1.630858     -1.751673      0.524582
  C      -0.321951     -2.400423      0.960826
  C       0.733591     -2.498161     -0.144530
  C       0.391682     -3.540833     -1.214870
  C       1.359913     -3.454503     -2.412289
  C       2.772879     -3.005863     -1.983686
  C       3.080344     -3.478276     -0.561250
  C       2.119892     -2.826368      0.454904
  C      -6.017799     -2.322030      5.049980
  C      -6.407497     -3.732090      4.599449
  C      -7.105348     -4.425529      5.789016
  C      -7.457304     -3.593075      3.454784
  C      -6.942270     -2.853998      2.222867
  C      -7.791057     -3.001675      0.952097
  C      -9.258624     -2.600720      1.140218
  C      -9.983949     -2.491004     -0.216771
  C      -9.433970     -3.495962     -1.252474
  C      -8.910598     -4.755269     -0.559344
  C      -7.708532     -4.421437      0.346412
  C      -3.385645     -4.938292      7.371060
  C      -2.629781     -6.024870      6.600454
  C      -3.427231     -7.339875      6.769094
  C      -1.233240     -6.223411      7.256793
  C      -0.346453     -4.977410      7.257148
  C       1.155141     -5.257881      7.370228
  C       1.528147     -5.988708      8.667435
  C       3.035754     -6.235379      8.779694
  C       3.830245     -4.933374      8.643596
  C       3.474072     -4.204063      7.345337
  C       1.966507     -3.961746      7.238871
  H      -4.913051     -1.190617      1.455241
  H      -4.361821     -1.959952     -0.051601
  H      -3.833605     -0.311028      0.343693
  H      -2.327531      0.093001      2.339695
  H      -1.725298     -1.263209      3.324660
  H      -3.469369     -0.838339      3.321241
  H      -1.942669     -2.168592     -0.446237
  H      -1.463570     -0.678704      0.330566
  H      -0.524261     -3.411447      1.347436
  H       0.101379     -1.837711      1.809068
  H       0.795612     -1.513495     -0.646488
  H      -0.646277     -3.426927     -1.563350
  H       0.449945     -4.540115     -0.747753
  H       1.414607     -4.436521     -2.908805
  H       0.963253     -2.750517     -3.161240
  H       2.843715     -1.905579     -2.016395
  H       3.523843     -3.383272     -2.694402
  H       2.978590     -4.576075     -0.523272
  H       4.124973     -3.259476     -0.292420
  H       1.981892     -3.497940      1.318841
  H       2.562566     -1.899423      0.854350
  H      -5.514013     -2.341535      6.025650
  H      -5.363049     -1.838755      4.313090
  H      -6.921443     -1.705783      5.165394
  H      -7.964332     -3.827647      6.130328
  H      -6.410807     -4.540566      6.633314
  H      -7.482116     -5.421967      5.518548
  H      -8.336886     -3.075839      3.872810
  H      -7.814385     -4.595855      3.171208
  H      -6.860067     -1.779239      2.456660
  H      -5.916485     -3.200997      2.019565
  H      -7.362434     -2.301603      0.211271
  H      -9.326245     -1.646690      1.687431
  H      -9.757874     -3.352161      1.774691
  H      -9.882838     -1.467436     -0.611253
  H     -11.062489     -2.660710     -0.069670
  H     -10.212467     -3.747414     -1.988669
  H      -8.608908     -3.035937     -1.821936
  H      -9.723757     -5.192067      0.044934
  H      -8.630200     -5.522964     -1.296657
  H      -6.768988     -4.507115     -0.224956
  H      -7.646317     -5.169035      1.153744
  H      -3.638062     -5.297537      8.379303
  H      -2.774000     -4.035748      7.492566
  H      -4.316205     -4.680787      6.846768
  H      -2.969696     -8.168930      6.210577
  H      -3.466148     -7.636743      7.828711
  H      -4.457588     -7.210178      6.408640
  H      -1.386128     -6.589624      8.285550
  H      -0.708318     -7.036786      6.727637
  H      -0.636004     -4.302803      8.082284
  H      -0.526011     -4.426220      6.321460
  H       1.437402     -5.914952      6.523355
  H       1.191156     -5.375682      9.524866
  H       0.983995     -6.943980      8.733733
  H       3.270750     -6.730722      9.735437
  H       3.346242     -6.932054      7.980253
  H       4.912089     -5.136988      8.687580
  H       3.596083     -4.277763      9.501747
  H       4.019434     -3.248933      7.280001
  H       3.804664     -4.812957      6.484813
  H       1.720345     -3.468748      6.284808
  H       1.654039     -3.269162      8.043311
  N      -2.990696     -2.461833      5.433979
  H      -2.010863     -2.411043      5.734121
  H      -3.547353     -2.626740      6.273899
  H      -3.237870     -1.531273      5.091171
  N      -1.187888     -3.813724      3.858438
  N      -0.099927     -3.515330      4.017158
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655495-6PK7/orca E -6003.807997428829
  N      -3.094340     -3.231076      2.008960
  C      -3.263967     -4.177678      0.905824
  C      -2.808679     -5.569611      1.305307
  N      -3.424212     -5.941709      2.597885
  C      -4.881071     -6.208589      2.455367
  C      -5.553884     -5.871863      3.771339
  N      -5.214594     -4.497487      4.155538
  Mo     -3.208881     -4.134764      3.887447
  N      -2.529286     -5.663812      5.174517
  C      -1.819576     -6.636612      4.353886
  C      -2.746282     -7.109534      3.239552
  H      -1.496283     -7.526651      4.920875
  H      -0.897535     -6.208094      3.915813
  H      -3.525924     -7.739727      3.688253
  H      -2.226068     -7.705271      2.469376
  H      -6.636705     -6.034217      3.649843
  H      -5.219057     -6.592950      4.542936
  H      -5.281191     -5.554270      1.671410
  H      -5.045933     -7.258203      2.150125
  H      -2.681552     -3.897739      0.011723
  H      -4.320832     -4.216535      0.562773
  H      -1.719472     -5.573953      1.453029
  H      -3.063552     -6.311113      0.522810
  C      -4.062619     -1.303342      0.773161
  C      -2.827101     -1.853525      1.520807
  C      -2.562024     -0.919312      2.702060
  C      -1.633823     -1.755362      0.522562
  C      -0.324807     -2.404170      0.955761
  C       0.729204     -2.498119     -0.151402
  C       0.385778     -3.536432     -1.225451
  C       1.353149     -3.446233     -2.423277
  C       2.766513     -2.999261     -1.994352
  C       3.075419     -3.477334     -0.574143
  C       2.115861     -2.829607      0.445543
  C      -6.018019     -2.329611      5.055898
  C      -6.407465     -3.738674      4.601921
  C      -7.107150     -4.433862      5.789619
  C      -7.455302     -3.597804      3.455787
  C      -6.936805     -2.858701      2.225538
  C      -7.784673     -3.001410      0.953728
  C      -9.251051     -2.595588      1.140271
  C      -9.973408     -2.480621     -0.217951
  C      -9.424316     -3.484763     -1.254890
  C      -8.907093     -4.747738     -0.563782
  C      -7.706286     -4.420603      0.346188
  C      -3.386515     -4.934180      7.372135
  C      -2.631061     -6.022736      6.603819
  C      -3.429669     -7.336799      6.774526
  C      -1.234854     -6.220962      7.260998
  C      -0.347873     -4.975077      7.261354
  C       1.153648     -5.255741      7.375210
  C       1.525720     -5.986969      8.672486
  C       3.033207     -6.233910      8.785660
  C       3.827967     -4.931969      8.650509
  C       3.472726     -4.202266      7.352231
  C       1.965263     -3.959671      7.244861
  H      -4.914977     -1.194999      1.455302
  H      -4.364137     -1.964857     -0.051583
  H      -3.836538     -0.315456      0.342679
  H      -2.328647      0.090886      2.335793
  H      -1.724478     -1.263968      3.321296
  H      -3.468956     -0.839726      3.319705
  H      -1.947039     -2.171366     -0.448327
  H      -1.465901     -0.682402      0.329201
  H      -0.524156     -3.416708      1.340403
  H       0.099273     -1.843501      1.805001
  H       0.791851     -1.511517     -0.649354
  H      -0.652345     -3.420638     -1.572711
  H       0.443765     -4.537470     -0.762107
  H       1.407308     -4.426569     -2.923139
  H       0.956082     -2.739676     -3.169573
  H       2.837324     -1.898867     -2.022794
  H       3.516762     -3.373859     -2.707294
  H       2.973815     -4.575290     -0.540566
  H       4.120282     -3.259574     -0.305408
  H       1.978376     -3.504791      1.306768
  H       2.559085     -1.904573      0.848792
  H      -5.515554     -2.351675      6.032304
  H      -5.362010     -1.844985      4.320957
  H      -6.921552     -1.713281      5.171476
  H      -7.964960     -3.835011      6.132077
  H      -6.413071     -4.552379      6.633791
  H      -7.485974     -5.428835      5.516742
  H      -8.335078     -3.079789      3.872518
  H      -7.812903     -4.600085      3.170948
  H      -6.850779     -1.784656      2.461375
  H      -5.912114     -3.209123      2.022406
  H      -7.352575     -2.301696      0.214571
  H      -9.316210     -1.642335      1.689096
  H      -9.754104     -3.346456      1.772399
  H      -9.868407     -1.456480     -0.609888
  H     -11.052732     -2.647452     -0.073430
  H     -10.201829     -3.731667     -1.993640
  H      -8.596242     -3.026154     -1.821085
  H      -9.723369     -5.183309      0.037123
  H      -8.627411     -5.514400     -1.302427
  H      -6.765259     -4.509318     -0.222263
  H      -7.649865     -5.169741      1.152532
  H      -3.641032     -5.291849      8.380386
  H      -2.773989     -4.032194      7.493377
  H      -4.315840     -4.676161      6.845935
  H      -2.974080     -8.166533      6.215386
  H      -3.467099     -7.633154      7.834318
  H      -4.460466     -7.205967      6.415733
  H      -1.388604     -6.586273      8.289926
  H      -0.709954     -7.034957      6.732903
  H      -0.637686     -4.300446      8.086347
  H      -0.526839     -4.423791      6.325628
  H       1.436404     -5.912550      6.528323
  H       1.188282     -5.374118      9.529849
  H       0.981401     -6.942167      8.738178
  H       3.267481     -6.729559      9.741414
  H       3.344132     -6.930371      7.986224
  H       4.909740     -5.135765      8.695122
  H       3.593325     -4.276602      9.508697
  H       4.018262     -3.247206      7.287468
  H       3.803722     -4.811008      6.491773
  H       1.719926     -3.466262      6.290817
  H       1.652358     -3.267375      8.049360
  N      -2.989162     -2.461013      5.432574
  H      -2.008913     -2.410509      5.731503
  H      -3.544911     -2.623791      6.273489
  H      -3.235618     -1.530732      5.088529
  N      -1.188553     -3.817631      3.857619
  N      -0.099447     -3.522680      4.016747
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655495-6PK7/orca E -6003.808009472918
  N      -3.094902     -3.234204      2.007009
  C      -3.262504     -4.182535      0.905039
  C      -2.805546     -5.573767      1.306138
  N      -3.421431     -5.944971      2.598969
  C      -4.877816     -6.213632      2.455686
  C      -5.551865     -5.877864      3.771325
  N      -5.214242     -4.503072      4.155790
  Mo     -3.208480     -4.136283      3.887034
  N      -2.530157     -5.663100      5.176289
  C      -1.818788     -6.637163      4.358776
  C      -2.742645     -7.111571      3.242512
  H      -1.497005     -7.526475      4.927743
  H      -0.895613     -6.209796      3.922177
  H      -3.521945     -7.743785      3.688902
  H      -2.218917     -7.705843      2.473629
  H      -6.634423     -6.041219      3.648985
  H      -5.216852     -6.598903      4.542980
  H      -5.278403     -5.559589      1.671693
  H      -5.041161     -7.263398      2.150054
  H      -2.679600     -3.902813      0.011157
  H      -4.318948     -4.222862      0.561077
  H      -1.716482     -5.576390      1.454561
  H      -3.058830     -6.316506      0.524379
  C      -4.062245     -1.307637      0.769601
  C      -2.826617     -1.857587      1.517427
  C      -2.560863     -0.921970      2.697670
  C      -1.633582     -1.760111      0.519050
  C      -0.325146     -2.409016      0.951250
  C       0.728603     -2.498941     -0.156844
  C       0.386752     -3.535435     -1.233102
  C       1.353768     -3.440965     -2.430874
  C       2.766275     -2.991787     -2.001533
  C       3.076862     -3.472528     -0.582612
  C       2.116061     -2.829602      0.438896
  C      -6.019103     -2.337833      5.060644
  C      -6.407701     -3.746031      4.603272
  C      -7.107325     -4.443891      5.789576
  C      -7.454959     -3.604491      3.456829
  C      -6.937085     -2.861274      2.229097
  C      -7.785707     -2.998998      0.957288
  C      -9.251983     -2.593953      1.145843
  C      -9.974009     -2.472399     -0.212079
  C      -9.424080     -3.470918     -1.253944
  C      -8.907623     -4.737669     -0.569167
  C      -7.707712     -4.415792      0.344012
  C      -3.387640     -4.927815      7.372259
  C      -2.632749     -6.018621      6.606418
  C      -3.433363     -7.331297      6.778955
  C      -1.237274     -6.217251      7.264678
  C      -0.348811     -4.972436      7.263118
  C       1.152228     -5.254822      7.379210
  C       1.522040     -5.983285      8.678705
  C       3.029088     -6.232110      8.793796
  C       3.825798     -4.931602      8.656236
  C       3.472708     -4.204646      7.355833
  C       1.965663     -3.960175      7.246661
  H      -4.914337     -1.199307      1.452048
  H      -4.363320     -1.969689     -0.054884
  H      -3.836244     -0.319882      0.338866
  H      -2.326576      0.087537      2.330273
  H      -1.723549     -1.266960      3.317069
  H      -3.467693     -0.840967      3.315225
  H      -1.947187     -2.174738     -0.452389
  H      -1.464082     -0.687236      0.326468
  H      -0.522360     -3.422827      1.333375
  H       0.099420     -1.850924      1.801900
  H       0.789633     -1.511079     -0.652405
  H      -0.651573     -3.420866     -1.580169
  H       0.446442     -4.537320     -0.771848
  H       1.409952     -4.420252     -2.932554
  H       0.955051     -2.733931     -3.175833
  H       2.834677     -1.891185     -2.027401
  H       3.517023     -3.363036     -2.715695
  H       2.978024     -4.570814     -0.551732
  H       4.121280     -3.252858     -0.313734
  H       1.979887     -3.507467      1.298230
  H       2.557403     -1.904861      0.844881
  H      -5.516343     -2.362656      6.036894
  H      -5.363441     -1.850942      4.326829
  H      -6.922928     -1.722313      5.178116
  H      -7.964342     -3.845192      6.134170
  H      -6.412557     -4.565168      6.632787
  H      -7.487244     -5.437867      5.514562
  H      -8.336294     -3.089460      3.874079
  H      -7.809704     -4.607053      3.169298
  H      -6.850587     -1.788186      2.469166
  H      -5.912536     -3.210947      2.023946
  H      -7.353720     -2.296355      0.220844
  H      -9.317154     -1.643278      1.699084
  H      -9.755097     -3.347839      1.774302
  H      -9.869163     -1.446236     -0.598708
  H     -11.053313     -2.640417     -0.068876
  H     -10.200955     -3.713906     -1.994641
  H      -8.595471     -3.009373     -1.816932
  H      -9.724624     -5.176323      0.028463
  H      -8.627268     -5.500370     -1.311640
  H      -6.765864     -4.503009     -0.223297
  H      -7.653471     -5.168438      1.147212
  H      -3.644757     -5.283921      8.380379
  H      -2.773762     -4.026767      7.493656
  H      -4.315424     -4.668830      6.843799
  H      -2.980042     -8.162023      6.219446
  H      -3.469949     -7.627046      7.838948
  H      -4.464352     -7.198637      6.421462
  H      -1.392067     -6.580360      8.294200
  H      -0.713100     -7.032844      6.738438
  H      -0.638618     -4.295642      8.086304
  H      -0.525968     -4.422896      6.325979
  H       1.435048     -5.914013      6.534220
  H       1.184833     -5.367674      9.534163
  H       0.976315     -6.937515      8.746475
  H       3.261798     -6.725803      9.750934
  H       3.339715     -6.930886      7.996287
  H       4.907240     -5.136786      8.702272
  H       3.591282     -4.273819      9.512587
  H       4.019672     -3.250553      7.289066
  H       3.803440     -4.816092      6.497208
  H       1.721859     -3.468629      6.291258
  H       1.653082     -3.265662      8.049348
  N      -2.988015     -2.458902      5.428681
  H      -2.007180     -2.407963      5.725523
  H      -3.542056     -2.619744      6.271087
  H      -3.234789     -1.529196      5.083300
  N      -1.188213     -3.822285      3.856061
  N      -0.098252     -3.531113      4.014764
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655495-6PK7/orca E -6003.808030549425
  N      -3.095549     -3.232534      2.009458
  C      -3.263007     -4.180517      0.907249
  C      -2.804577     -5.571828      1.307140
  N      -3.420184     -5.943954      2.599867
  C      -4.876203     -6.214119      2.456084
  C      -5.550665     -5.879316      3.771779
  N      -5.214227     -4.504153      4.155866
  Mo     -3.207966     -4.135372      3.889404
  N      -2.530266     -5.661791      5.178211
  C      -1.818768     -6.636577      4.361611
  C      -2.741113     -7.110516      3.243749
  H      -1.498072     -7.525866      4.931137
  H      -0.894969     -6.210027      3.925731
  H      -3.520556     -7.743983      3.688020
  H      -2.215259     -7.703184      2.475097
  H      -6.633105     -6.043283      3.649517
  H      -5.215080     -6.600179      4.543281
  H      -5.277542     -5.560289      1.672298
  H      -5.038226     -7.263983      2.150072
  H      -2.681043     -3.899648      0.013144
  H      -4.319669     -4.221641      0.564152
  H      -1.715533     -5.573222      1.455633
  H      -3.057005     -6.314334      0.524971
  C      -4.060616     -1.303549      0.775211
  C      -2.824427     -1.856303      1.520401
  C      -2.554823     -0.921931      2.700997
  C      -1.632590     -1.760995      0.520543
  C      -0.325459     -2.413771      0.950186
  C       0.726709     -2.500012     -0.160281
  C       0.384818     -3.535599     -1.237307
  C       1.348817     -3.436896     -2.437168
  C       2.761247     -2.984881     -2.010592
  C       3.076501     -3.467159     -0.593214
  C       2.116371     -2.828591      0.431572
  C      -6.019027     -2.338422      5.058053
  C      -6.408020     -3.746843      4.601936
  C      -7.108204     -4.443368      5.788743
  C      -7.454381     -3.606799      3.454541
  C      -6.936072     -2.864784      2.226388
  C      -7.785432     -3.002224      0.954999
  C      -9.250875     -2.594345      1.143614
  C      -9.972670     -2.471815     -0.214406
  C      -9.424420     -3.471457     -1.256022
  C      -8.910772     -4.739154     -0.570866
  C      -7.710586     -4.419777      0.342970
  C      -3.387916     -4.925818      7.374415
  C      -2.633457     -6.017043      6.608608
  C      -3.435481     -7.328981      6.780825
  C      -1.238376     -6.216700      7.266889
  C      -0.348826     -4.972670      7.264863
  C       1.151805     -5.256346      7.383190
  C       1.519723     -5.982270      8.684637
  C       3.026455     -6.232535      8.801325
  C       3.824685     -4.933175      8.661644
  C       3.473371     -4.208686      7.359359
  C       1.966639     -3.962811      7.248687
  H      -4.911122     -1.195651      1.459696
  H      -4.363313     -1.964333     -0.049720
  H      -3.834300     -0.315343      0.345624
  H      -2.316752      0.086703      2.333789
  H      -1.718620     -1.271032      3.319559
  H      -3.460899     -0.837740      3.319131
  H      -1.948487     -2.172458     -0.451530
  H      -1.459382     -0.688340      0.329627
  H      -0.523003     -3.428753      1.328251
  H       0.102302     -1.861058      1.802592
  H       0.784007     -1.511197     -0.654405
  H      -0.654548     -3.423171     -1.582108
  H       0.447793     -4.537998     -0.777626
  H       1.406294     -4.415272     -2.940493
  H       0.946500     -2.729792     -3.180131
  H       2.826980     -1.884080     -2.034781
  H       3.511093     -3.353117     -2.727264
  H       2.980842     -4.565767     -0.563985
  H       4.120953     -3.245005     -0.326516
  H       1.983398     -3.508661      1.289658
  H       2.556247     -1.903638      0.838677
  H      -5.515444     -2.363130      6.033881
  H      -5.363822     -1.852117      4.323436
  H      -6.922703     -1.722709      5.175818
  H      -7.964985     -3.844112      6.132931
  H      -6.413225     -4.564301      6.631851
  H      -7.488494     -5.437463      5.514622
  H      -8.336569     -3.092077      3.870459
  H      -7.807593     -4.610069      3.167777
  H      -6.848340     -1.791651      2.465952
  H      -5.911861     -3.215341      2.020990
  H      -7.352071     -2.301183      0.217834
  H      -9.314353     -1.643370      1.696522
  H      -9.755274     -3.347208      1.772259
  H      -9.865873     -1.445894     -0.601147
  H     -11.052277     -2.637930     -0.071288
  H     -10.201536     -3.713061     -1.996913
  H      -8.594691     -3.011676     -1.818799
  H      -9.729000     -5.175967      0.026433
  H      -8.631677     -5.502606     -1.313044
  H      -6.768552     -4.509993     -0.223537
  H      -7.659149     -5.171899      1.146830
  H      -3.646280     -5.282255      8.382085
  H      -2.773209     -4.025471      7.496934
  H      -4.314938     -4.665787      6.845145
  H      -2.983787     -8.159810      6.220188
  H      -3.471582     -7.625492      7.840638
  H      -4.466573     -7.194521      6.424401
  H      -1.393340     -6.579528      8.296464
  H      -0.714686     -7.032634      6.740703
  H      -0.639035     -4.294407      8.086680
  H      -0.524195     -4.424220      6.326728
  H       1.434868     -5.917626      6.539918
  H       1.182777     -5.364126      9.538366
  H       0.972879     -6.935704      8.754450
  H       3.257921     -6.724558      9.759620
  H       3.336844     -6.933237      8.005423
  H       4.905879     -5.139378      8.708941
  H       3.590150     -4.273290      9.516356
  H       4.021492     -3.255395      7.290758
  H       3.803882     -4.822519      6.502359
  H       1.723941     -3.472963      6.292110
  H       1.654329     -3.266422      8.049833
  N      -2.985661     -2.458307      5.431223
  H      -2.004281     -2.407806      5.726145
  H      -3.538155     -2.618707      6.274753
  H      -3.232765     -1.528644      5.086008
  N      -1.185947     -3.827202      3.854739
  N      -0.093894     -3.542727      4.009174
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655495-6PK7/orca E -6003.808047544338
  N      -3.097094     -3.238654      2.011997
  C      -3.263445     -4.186047      0.909232
  C      -2.801284     -5.576604      1.307425
  N      -3.416627     -5.951228      2.599293
  C      -4.871815     -6.225084      2.453463
  C      -5.547637     -5.891646      3.768645
  N      -5.214115     -4.515927      4.152016
  Mo     -3.207571     -4.142821      3.891521
  N      -2.528398     -5.667783      5.179681
  C      -1.816531     -6.643312      4.363953
  C      -2.736514     -7.117099      3.243879
  H      -1.496985     -7.532479      4.934117
  H      -0.891990     -6.217380      3.929175
  H      -3.516043     -7.752156      3.685613
  H      -2.207845     -7.707735      2.475625
  H      -6.629847     -6.057395      3.646777
  H      -5.210633     -6.611569      4.540214
  H      -5.274341     -5.572406      1.669377
  H      -5.030625     -7.275379      2.147369
  H      -2.683695     -3.902848      0.014592
  H      -4.320602     -4.229872      0.567830
  H      -1.712314     -5.574923      1.456521
  H      -3.051345     -6.318866      0.524327
  C      -4.060660     -1.307079      0.781810
  C      -2.823224     -1.862559      1.523297
  C      -2.548488     -0.929741      2.703978
  C      -1.633408     -1.770193      0.520744
  C      -0.328069     -2.430715      0.945291
  C       0.721333     -2.512056     -0.168827
  C       0.377709     -3.545923     -1.246852
  C       1.336487     -3.441784     -2.450447
  C       2.749479     -2.987102     -2.028648
  C       3.071836     -3.471924     -0.613704
  C       2.114089     -2.838692      0.416523
  C      -6.017536     -2.356436      5.068173
  C      -6.407989     -3.761008      4.601734
  C      -7.109478     -4.465599      5.782859
  C      -7.452830     -3.612232      3.454158
  C      -6.934641     -2.857136      2.233888
  C      -7.781808     -2.984860      0.959929
  C      -9.248651     -2.582948      1.150249
  C      -9.968519     -2.448508     -0.207679
  C      -9.415564     -3.435692     -1.258602
  C      -8.899777     -4.709042     -0.585640
  C      -7.702407     -4.396185      0.334274
  C      -3.391359     -4.934121      7.375239
  C      -2.632154     -6.022869      6.610526
  C      -3.430093     -7.337369      6.782448
  C      -1.237108     -6.216570      7.270265
  C      -0.352737     -4.968803      7.268001
  C       1.148796     -5.245507      7.391321
  C       1.516715     -5.965131      8.696224
  C       3.024339     -6.208127      8.817373
  C       3.816922     -4.905587      8.675277
  C       3.465704     -4.187287      7.369505
  C       1.958119     -3.948735      7.254282
  H      -4.908801     -1.199429      1.469180
  H      -4.365963     -1.966925     -0.042951
  H      -3.834530     -0.318566      0.352668
  H      -2.306106      0.077809      2.336707
  H      -1.713386     -1.283788      3.321144
  H      -3.453271     -0.841708      3.323280
  H      -1.953439     -2.176538     -0.452087
  H      -1.454893     -0.697810      0.332683
  H      -0.528043     -3.447555      1.316539
  H       0.105375     -1.887378      1.800606
  H       0.773324     -1.521857     -0.660848
  H      -0.663349     -3.435508     -1.587395
  H       0.444940     -4.549196     -0.789697
  H       1.394550     -4.418780     -2.956407
  H       0.929117     -2.734037     -3.190041
  H       2.812407     -1.886093     -2.050411
  H       3.497210     -3.351678     -2.749388
  H       2.979553     -4.570862     -0.586778
  H       4.116722     -3.247295     -0.350828
  H       1.985652     -3.521880      1.272824
  H       2.553006     -1.913873      0.824937
  H      -5.512685     -2.389575      6.043026
  H      -5.362634     -1.864993      4.336787
  H      -6.920619     -1.740902      5.191675
  H      -7.966219     -3.868609      6.131088
  H      -6.414716     -4.593186      6.625186
  H      -7.489969     -5.457547      5.501184
  H      -8.337300     -3.104147      3.873321
  H      -7.802030     -4.613872      3.157277
  H      -6.850442     -1.786069      2.483647
  H      -5.908957     -3.202209      2.026832
  H      -7.348989     -2.275861      0.230110
  H      -9.315935     -1.637928      1.712825
  H      -9.751841     -3.343789      1.770173
  H      -9.864007     -1.418294     -0.583467
  H     -11.047872     -2.619300     -0.068204
  H     -10.190603     -3.671787     -2.003434
  H      -8.586076     -2.967837     -1.815032
  H      -9.718136     -5.154231      0.005282
  H      -8.617032     -5.464018     -1.335061
  H      -6.758794     -4.479045     -0.230704
  H      -7.651701     -5.156034      1.130849
  H      -3.649750     -5.291575      8.382527
  H      -2.779831     -4.031744      7.498812
  H      -4.318638     -4.677441      6.844793
  H      -2.975899     -8.166752      6.221767
  H      -3.465515     -7.634064      7.842242
  H      -4.461500     -7.205731      6.426002
  H      -1.391354     -6.579318      8.299967
  H      -0.709171     -7.030450      6.745131
  H      -0.648273     -4.289705      8.087226
  H      -0.527785     -4.423274      6.328109
  H       1.437050     -5.908493      6.551159
  H       1.175144     -5.345245      9.546840
  H       0.974006     -6.920740      8.768430
  H       3.255730     -6.695972      9.777806
  H       3.339812     -6.909952      8.024472
  H       4.898938     -5.106531      8.726156
  H       3.576954     -4.243816      9.527002
  H       4.009714     -3.231815      7.298800
  H       3.801051     -4.802752      6.515569
  H       1.715363     -3.463435      6.295410
  H       1.640764     -3.251025      8.052268
  N      -2.985077     -2.467137      5.434884
  H      -2.003431     -2.417019      5.728449
  H      -3.536459     -2.627730      6.279173
  H      -3.232966     -1.537580      5.090022
  N      -1.182840     -3.840949      3.848501
  N      -0.086030     -3.569058      3.991038
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655495-6PK7/orca E -6003.808060527092
  N      -3.092170     -3.223555      2.021674
  C      -3.262234     -4.167390      0.916468
  C      -2.803644     -5.560138      1.310824
  N      -3.420933     -5.937392      2.600758
  C      -4.876541     -6.208265      2.452147
  C      -5.553005     -5.874032      3.766685
  N      -5.216347     -4.499700      4.150183
  Mo     -3.207592     -4.132606      3.898694
  N      -2.534138     -5.661812      5.183754
  C      -1.825785     -6.639201      4.366773
  C      -2.745152     -7.106697      3.243631
  H      -1.511384     -7.530913      4.935708
  H      -0.898393     -6.216735      3.934729
  H      -3.527639     -7.740418      3.682052
  H      -2.216788     -7.696768      2.474752
  H      -6.635741     -6.036345      3.643841
  H      -5.218726     -6.595007      4.538479
  H      -5.276759     -5.554332      1.667937
  H      -5.036866     -7.258017      2.145160
  H      -2.683321     -3.883567      0.021687
  H      -4.320150     -4.207876      0.576654
  H      -1.714788     -5.561297      1.460851
  H      -3.054841     -6.299330      0.525122
  C      -4.045783     -1.282222      0.797698
  C      -2.811229     -1.846672      1.537196
  C      -2.531655     -0.920020      2.721376
  C      -1.620898     -1.756446      0.534776
  C      -0.319887     -2.429852      0.954141
  C       0.729177     -2.507046     -0.160830
  C       0.381338     -3.533140     -1.244920
  C       1.338804     -3.423985     -2.449142
  C       2.753580     -2.975942     -2.026173
  C       3.076250     -3.470418     -0.614614
  C       2.121516     -2.841092      0.420806
  C      -6.018918     -2.331931      5.047533
  C      -6.409556     -3.741040      4.595329
  C      -7.108422     -4.434770      5.784266
  C      -7.456769     -3.604876      3.448546
  C      -6.941824     -2.863547      2.218463
  C      -7.791051     -3.008326      0.947671
  C      -9.258082     -2.606081      1.135896
  C      -9.981134     -2.489842     -0.221963
  C      -9.429322     -3.489666     -1.261476
  C      -8.909968     -4.753524     -0.573535
  C      -7.710980     -4.427224      0.339615
  C      -3.390329     -4.927600      7.382454
  C      -2.637298     -6.018331      6.614521
  C      -3.440415     -7.329539      6.786596
  C      -1.241314     -6.218337      7.270399
  C      -0.351302     -4.974562      7.265321
  C       1.149273     -5.257709      7.385152
  C       1.517429     -5.977314      8.689931
  C       3.024314     -6.226634      8.807428
  C       3.822030     -4.927657      8.661760
  C       3.470752     -4.209477      7.355903
  C       1.963922     -3.964643      7.244077
  H      -4.893193     -1.172780      1.485526
  H      -4.354519     -1.937827     -0.029190
  H      -3.814864     -0.293381      0.371693
  H      -2.282830      0.087383      2.357968
  H      -1.699268     -1.282040      3.337579
  H      -3.436185     -0.828802      3.340552
  H      -1.944025     -2.154013     -0.440602
  H      -1.434887     -0.684149      0.353536
  H      -0.527058     -3.448864      1.315365
  H       0.117917     -1.898741      1.814891
  H       0.782497     -1.513894     -0.646802
  H      -0.659904     -3.417582     -1.583330
  H       0.446278     -4.539465     -0.794169
  H       1.393535     -4.397848     -2.961502
  H       0.932395     -2.710355     -3.183600
  H       2.819633     -1.874998     -2.041149
  H       3.499409     -3.338121     -2.750088
  H       2.981016     -4.569238     -0.594368
  H       4.122069     -3.250199     -0.351704
  H       1.991879     -3.529676      1.272592
  H       2.563414     -1.920223      0.834862
  H      -5.511088     -2.355673      6.021030
  H      -5.366536     -1.846791      4.309794
  H      -6.922177     -1.715962      5.167879
  H      -7.965251     -3.835425      6.128237
  H      -6.412063     -4.553565      6.626580
  H      -7.488275     -5.429767      5.512771
  H      -8.340959     -3.093200      3.863831
  H      -7.805285     -4.610270      3.163455
  H      -6.859056     -1.789319      2.454687
  H      -5.915972     -3.209520      2.014003
  H      -7.360548     -2.308128      0.208060
  H      -9.325714     -1.654211      1.686787
  H      -9.758789     -3.359863      1.766380
  H      -9.878915     -1.464324     -0.611003
  H     -11.059939     -2.660298     -0.077826
  H     -10.205877     -3.736442     -2.001266
  H      -8.601973     -3.027808     -1.826074
  H      -9.726260     -5.192399      0.024954
  H      -8.627790     -5.517599     -1.313892
  H      -6.768509     -4.516032     -0.226347
  H      -7.657531     -5.176847      1.145666
  H      -3.648034     -5.285864      8.389646
  H      -2.774693     -4.028191      7.506682
  H      -4.317740     -4.665978      6.854658
  H      -2.990822     -8.160520      6.224683
  H      -3.475357     -7.626813      7.846234
  H      -4.471875     -7.193098      6.432000
  H      -1.393828     -6.580632      8.300548
  H      -0.718242     -7.034284      6.743490
  H      -0.641870     -4.293422      8.084675
  H      -0.526298     -4.428981      6.325382
  H       1.432402     -5.923116      6.545146
  H       1.180828     -5.354866      9.540680
  H       0.970762     -6.930474      8.764765
  H       3.256150     -6.714402      9.767788
  H       3.334693     -6.930663      8.014456
  H       4.903316     -5.133036      8.710387
  H       3.586777     -4.263778      9.513175
  H       4.018710     -3.256456      7.282658
  H       3.801390     -4.827458      6.501940
  H       1.720657     -3.479857      6.285060
  H       1.651617     -3.264349      8.041823
  N      -2.979541     -2.462538      5.447076
  H      -1.998591     -2.419016      5.743284
  H      -3.534150     -2.621255      6.289606
  H      -3.221361     -1.531146      5.102866
  N      -1.179779     -3.842578      3.849423
  N      -0.077981     -3.586337      3.982605
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655495-6PK7/orca E -6003.808072888116
  N      -3.093906     -3.230541      2.022244
  C      -3.263770     -4.176543      0.918854
  C      -2.805394     -5.568394      1.316474
  N      -3.423113     -5.943405      2.606940
  C      -4.878761     -6.214559      2.458844
  C      -5.555309     -5.877078      3.772521
  N      -5.218096     -4.502122      4.153040
  Mo     -3.209677     -4.136072      3.900920
  N      -2.536148     -5.662977      5.189061
  C      -1.827784     -6.641700      4.373740
  C      -2.747306     -7.111308      3.251789
  H      -1.513815     -7.532611      4.944230
  H      -0.900012     -6.220233      3.941480
  H      -3.529702     -7.744034      3.691915
  H      -2.219458     -7.703318      2.484046
  H      -6.637994     -6.039718      3.649979
  H      -5.221094     -6.596382      4.546115
  H      -5.278679     -5.562618      1.672869
  H      -5.039177     -7.265046      2.154482
  H      -2.684813     -3.894656      0.023409
  H      -4.321649     -4.217752      0.578971
  H      -1.716583     -5.569396      1.466800
  H      -3.056408     -6.309169      0.532120
  C      -4.055740     -1.294684      0.795925
  C      -2.818891     -1.853404      1.535743
  C      -2.542731     -0.924512      2.718876
  C      -1.629008     -1.759539      0.532864
  C      -0.325797     -2.429051      0.951766
  C       0.724336     -2.502795     -0.162104
  C       0.379115     -3.527684     -1.248270
  C       1.337908     -3.415533     -2.451150
  C       2.751539     -2.966185     -2.025669
  C       3.073159     -3.462266     -0.614438
  C       2.116358     -2.835688      0.420836
  C      -6.017898     -2.333194      5.049619
  C      -6.410745     -3.741407      4.596429
  C      -7.113369     -4.433826      5.783973
  C      -7.455444     -3.601492      3.447738
  C      -6.935184     -2.861482      2.218897
  C      -7.780886     -3.004717      0.945600
  C      -9.247618     -2.599266      1.129484
  C      -9.966907     -2.482632     -0.230307
  C      -9.414698     -3.484641     -1.267518
  C      -8.899443     -4.748869     -0.577211
  C      -7.701944     -4.423980      0.338331
  C      -3.388947     -4.924364      7.387786
  C      -2.637992     -6.016848      6.620389
  C      -3.442126     -7.326905      6.795372
  C      -1.241219     -6.217470      7.274751
  C      -0.349893     -4.974666      7.266707
  C       1.150628     -5.259246      7.383286
  C       1.520745     -5.978961      8.687450
  C       3.027601     -6.229555      8.802106
  C       3.826143     -4.931308      8.654536
  C       3.472999     -4.213141      7.349184
  C       1.966205     -3.967006      7.240074
  H      -4.903712     -1.187049      1.483541
  H      -4.362748     -1.952540     -0.029821
  H      -3.828543     -0.305735      0.368209
  H      -2.299716      0.084030      2.354651
  H      -1.707662     -1.281398      3.334516
  H      -3.447122     -0.837657      3.338989
  H      -1.951200     -2.158837     -0.442199
  H      -1.447051     -0.686673      0.351303
  H      -0.530338     -3.449119      1.312054
  H       0.108875     -1.896323      1.813348
  H       0.777020     -1.508869     -0.646521
  H      -0.661892     -3.412683     -1.587490
  H       0.444828     -4.534649     -0.799059
  H       1.394543     -4.388553     -2.964893
  H       0.931540     -2.701289     -3.185033
  H       2.816000     -1.865119     -2.038984
  H       3.498853     -3.326253     -2.749111
  H       2.979279     -4.561241     -0.595876
  H       4.118384     -3.241113     -0.349925
  H       1.986951     -3.525517      1.271669
  H       2.556597     -1.914772      0.836569
  H      -5.513090     -2.357824      6.024671
  H      -5.361973     -1.849749      4.313817
  H      -6.919951     -1.714951      5.167173
  H      -7.969547     -3.832577      6.126268
  H      -6.419153     -4.554259      6.627815
  H      -7.494917     -5.427916      5.511532
  H      -8.338507     -3.086644      3.861468
  H      -7.807496     -4.605352      3.161638
  H      -6.850605     -1.787359      2.454995
  H      -5.909581     -3.210197      2.017581
  H      -7.346944     -2.305592      0.206955
  H      -9.314634     -1.646835      1.679487
  H      -9.751644     -3.351423      1.759294
  H      -9.861571     -1.457706     -0.620087
  H     -11.046447     -2.650597     -0.088711
  H     -10.190066     -3.730528     -2.008859
  H      -8.585152     -3.024985     -1.830706
  H      -9.717903     -5.185683      0.019822
  H      -8.617044     -5.514099     -1.316301
  H      -6.758367     -4.514613     -0.225515
  H      -7.651381     -5.173295      1.144877
  H      -3.645871     -5.281180      8.395712
  H      -2.772217     -4.025545      7.510353
  H      -4.316742     -4.662160      6.860968
  H      -2.993469     -8.159494      6.235082
  H      -3.476932     -7.621950      7.855634
  H      -4.473608     -7.190362      6.440730
  H      -1.392705     -6.578091      8.305663
  H      -0.719887     -7.034857      6.748315
  H      -0.637861     -4.292690      8.086306
  H      -0.526543     -4.429616      6.326739
  H       1.431270     -5.925134      6.542827
  H       1.186195     -5.356258      9.538836
  H       0.973385     -6.931655      8.763254
  H       3.260887     -6.717209      9.762180
  H       3.335864     -6.934116      8.008769
  H       4.907345     -5.137612      8.701177
  H       3.593103     -4.266995      9.506243
  H       4.021603     -3.260569      7.274783
  H       3.801612     -4.831510      6.494714
  H       1.721585     -3.482473      6.281242
  H       1.655961     -3.266019      8.038045
  N      -2.982401     -2.462429      5.445514
  H      -2.002209     -2.419402      5.744091
  H      -3.539403     -2.618083      6.287026
  H      -3.222106     -1.531626      5.098122
  N      -1.182559     -3.845652      3.849983
  N      -0.081561     -3.586036      3.981914
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655495-6PK7/orca E -6003.808079061161
  N      -3.088108     -3.234462      2.016836
  C      -3.257185     -4.180040      0.913169
  C      -2.800872     -5.572226      1.311677
  N      -3.420145     -5.947625      2.601368
  C      -4.875977     -6.217536      2.452667
  C      -5.552370     -5.880275      3.766364
  N      -5.213854     -4.506029      4.147995
  Mo     -3.205856     -4.141081      3.895392
  N      -2.533927     -5.669378      5.183285
  C      -1.825280     -6.647540      4.367551
  C      -2.744816     -7.115895      3.245278
  H      -1.513235     -7.539632      4.937341
  H      -0.896166     -6.226832      3.937343
  H      -3.527335     -7.748479      3.685523
  H      -2.217748     -7.708422      2.477389
  H      -6.635025     -6.042759      3.643808
  H      -5.218167     -6.600314      4.539573
  H      -5.274913     -5.564997      1.666702
  H      -5.037189     -7.267766      2.147918
  H      -2.676152     -3.898612      0.018551
  H      -4.314445     -4.219885      0.571192
  H      -1.712237     -5.574601      1.463138
  H      -3.051772     -6.312610      0.526815
  C      -4.051454     -1.299502      0.789556
  C      -2.814865     -1.857867      1.529477
  C      -2.537430     -0.927794      2.711124
  C      -1.626126     -1.764786      0.525019
  C      -0.322509     -2.433980      0.942253
  C       0.728715     -2.507117     -0.169965
  C       0.381681     -3.526901     -1.260486
  C       1.343453     -3.414574     -2.460941
  C       2.757811     -2.971871     -2.030851
  C       3.074687     -3.473834     -0.620648
  C       2.118144     -2.847067      0.414909
  C      -6.010138     -2.340267      5.056281
  C      -6.404835     -3.746502      4.598271
  C      -7.103723     -4.443515      5.785388
  C      -7.453771     -3.600308      3.454123
  C      -6.936161     -2.856891      2.226137
  C      -7.784939     -2.995994      0.954475
  C      -9.251206     -2.590978      1.143413
  C      -9.974628     -2.471331     -0.213866
  C      -9.425839     -3.471272     -1.254896
  C      -8.907970     -4.736810     -0.569029
  C      -7.707384     -4.413403      0.342864
  C      -3.395113     -4.935794      7.380056
  C      -2.637631     -6.024562      6.613832
  C      -3.437024     -7.337813      6.785188
  C      -1.241897     -6.220052      7.272695
  C      -0.357269     -4.972409      7.272055
  C       1.144566     -5.248915      7.390769
  C       1.515186     -5.974297      8.691676
  C       3.023138     -6.216204      8.809713
  C       3.814009     -4.912166      8.672388
  C       3.460654     -4.188434      7.370198
  C       1.952778     -3.950989      7.257368
  H      -4.899309     -1.188252      1.476839
  H      -4.360702     -1.958734     -0.034233
  H      -3.822958     -0.312163      0.358941
  H      -2.297421      0.081155      2.345960
  H      -1.700007     -1.281959      3.325305
  H      -3.440786     -0.842253      3.332990
  H      -1.949760     -2.165954     -0.449003
  H      -1.445563     -0.691986      0.342368
  H      -0.527547     -3.454835      1.300853
  H       0.109335     -1.900849      1.805112
  H       0.786529     -1.511794     -0.650834
  H      -0.658198     -3.406161     -1.600926
  H       0.442544     -4.535694     -0.814726
  H       1.397488     -4.386111     -2.977721
  H       0.941534     -2.696326     -3.193349
  H       2.826172     -1.871004     -2.040401
  H       3.505473     -3.332218     -2.753790
  H       2.976470     -4.572494     -0.605929
  H       4.120213     -3.257664     -0.353211
  H       1.984998     -3.538911      1.263565
  H       2.561119     -1.929130      0.834322
  H      -5.504667     -2.368550      6.030930
  H      -5.354175     -1.854654      4.321847
  H      -6.911437     -1.721591      5.176909
  H      -7.958195     -3.842918      6.133079
  H      -6.406978     -4.568060      6.626578
  H      -7.487092     -5.436073      5.509979
  H      -8.333761     -3.084510      3.873129
  H      -7.810398     -4.601898      3.165709
  H      -6.850386     -1.783527      2.465154
  H      -5.911390     -3.206236      2.021450
  H      -7.353298     -2.294456      0.216755
  H      -9.316383     -1.639808      1.695803
  H      -9.753510     -3.344372      1.773146
  H      -9.870563     -1.445642     -0.601967
  H     -11.053736     -2.639445     -0.069197
  H     -10.203775     -3.715699     -1.994033
  H      -8.598368     -3.010342     -1.820091
  H      -9.724111     -5.175219      0.029975
  H      -8.627964     -5.500253     -1.310875
  H      -6.765818     -4.501678     -0.224721
  H      -7.653022     -5.164949      1.147103
  H      -3.652754     -5.294348      8.387186
  H      -2.782891     -4.034151      7.504523
  H      -4.323074     -4.677276      6.851670
  H      -2.982758     -8.168454      6.226431
  H      -3.474790     -7.633360      7.845200
  H      -4.467614     -7.205461      6.426254
  H      -1.395447     -6.584153      8.302096
  H      -0.714731     -7.033558      6.746179
  H      -0.650848     -4.296058      8.094313
  H      -0.535041     -4.423912      6.334327
  H       1.431361     -5.908118      6.547151
  H       1.173823     -5.359249      9.545907
  H       0.973515     -6.930839      8.759451
  H       3.256430     -6.707955      9.767697
  H       3.338374     -6.914209      8.013328
  H       4.896310     -5.112032      8.721404
  H       3.574092     -4.254411      9.527280
  H       4.003457     -3.231970      7.303508
  H       3.796159     -4.799435      6.513119
  H       1.708435     -3.462724      6.300362
  H       1.635425     -3.256279      8.058030
  N      -2.977827     -2.468038      5.440663
  H      -1.998489     -2.427604      5.742346
  H      -3.537867     -2.622107      6.280436
  H      -3.213790     -1.536576      5.092492
  N      -1.180070     -3.851008      3.842332
  N      -0.078870     -3.590518      3.971378
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655495-6PK7/orca E -6003.808085526238
  N      -3.089935     -3.235147      2.025028
  C      -3.256879     -4.180562      0.920932
  C      -2.802287     -5.573203      1.320209
  N      -3.425256     -5.948882      2.608035
  C      -4.880886     -6.217327      2.455207
  C      -5.560267     -5.879943      3.767251
  N      -5.221020     -4.506347      4.150506
  Mo     -3.212040     -4.143023      3.903250
  N      -2.542799     -5.671351      5.191910
  C      -1.834487     -6.650878      4.377288
  C      -2.752490     -7.117909      3.253243
  H      -1.525089     -7.543518      4.947659
  H      -0.903669     -6.232095      3.949059
  H      -3.536427     -7.749895      3.691833
  H      -2.224468     -7.710950      2.486396
  H      -6.642825     -6.041224      3.642000
  H      -5.228581     -6.600796      4.540832
  H      -5.277024     -5.564104      1.668361
  H      -5.042214     -7.267292      2.149636
  H      -2.673515     -3.899311      0.027692
  H      -4.313342     -4.219775      0.576278
  H      -1.714094     -5.576301      1.474676
  H      -3.051387     -6.313098      0.534309
  C      -4.050684     -1.298529      0.798186
  C      -2.815138     -1.858760      1.538264
  C      -2.536651     -0.929359      2.720173
  C      -1.626158     -1.766120      0.533977
  C      -0.323922     -2.438091      0.949935
  C       0.729024     -2.507285     -0.160848
  C       0.382442     -3.521718     -1.256526
  C       1.346307     -3.405290     -2.454888
  C       2.760470     -2.966089     -2.020569
  C       3.074592     -3.474648     -0.612128
  C       2.117077     -2.851481      0.424744
  C      -6.019289     -2.340429      5.058467
  C      -6.412687     -3.746394      4.598343
  C      -7.115410     -4.444337      5.782632
  C      -7.458266     -3.599584      3.451287
  C      -6.937444     -2.854291      2.225791
  C      -7.780450     -2.995144      0.950480
  C      -9.248877     -2.595315      1.133768
  C      -9.967337     -2.477340     -0.226275
  C      -9.411005     -3.474754     -1.265748
  C      -8.891338     -4.738879     -0.578660
  C      -7.695392     -4.411753      0.337925
  C      -3.393236     -4.927768      7.388967
  C      -2.641714     -6.021512      6.623915
  C      -3.443510     -7.332187      6.803854
  C      -1.243394     -6.217008      7.277238
  C      -0.355845     -4.971474      7.264534
  C       1.146018     -5.250650      7.376282
  C       1.522498     -5.968751      8.679550
  C       3.030571     -6.213155      8.790546
  C       3.823393     -4.911694      8.640560
  C       3.464227     -4.195391      7.335867
  C       1.956266     -3.955386      7.230062
  H      -4.898647     -1.185924      1.485105
  H      -4.360882     -1.957276     -0.025649
  H      -3.820618     -0.311569      0.367549
  H      -2.295086      0.079401      2.355519
  H      -1.699960     -1.284945      3.334597
  H      -3.440217     -0.842626      3.341511
  H      -1.950541     -2.165087     -0.440761
  H      -1.443824     -0.693284      0.353307
  H      -0.530674     -3.460522      1.303135
  H       0.106448     -1.909259      1.816132
  H       0.788815     -1.509905     -0.637171
  H      -0.656745     -3.397928     -1.597940
  H       0.441226     -4.532569     -0.815189
  H       1.400061     -4.374586     -2.975875
  H       0.946471     -2.683330     -3.184782
  H       2.830053     -1.865272     -2.025134
  H       3.508916     -3.324056     -2.743878
  H       2.975165     -4.573257     -0.602468
  H       4.119929     -3.260819     -0.342090
  H       1.981950     -3.546942      1.270118
  H       2.560433     -1.935968      0.849034
  H      -5.518392     -2.369104      6.035456
  H      -5.359627     -1.854955      4.327247
  H      -6.920791     -1.721319      5.175174
  H      -7.971106     -3.844103      6.127957
  H      -6.421582     -4.569523      6.626078
  H      -7.497746     -5.436711      5.505060
  H      -8.339781     -3.084735      3.868238
  H      -7.813613     -4.601039      3.160676
  H      -6.855565     -1.780839      2.465656
  H      -5.910911     -3.200878      2.025310
  H      -7.348269     -2.291429      0.215161
  H      -9.319491     -1.644725      1.686491
  H      -9.751098     -3.350800      1.761058
  H      -9.865297     -1.451079     -0.613395
  H     -11.046423     -2.649222     -0.085945
  H     -10.185204     -3.721425     -2.008059
  H      -8.582972     -3.010566     -1.827426
  H      -9.708191     -5.180597      0.016930
  H      -8.605777     -5.500806     -1.319945
  H      -6.751441     -4.495968     -0.226314
  H      -7.641028     -5.163799      1.141675
  H      -3.647477     -5.281646      8.398612
  H      -2.778461     -4.026983      7.507187
  H      -4.322799     -4.669015      6.863636
  H      -2.993559     -8.166381      6.246928
  H      -3.477885     -7.623151      7.865248
  H      -4.475135     -7.198820      6.448311
  H      -1.392676     -6.574728      8.309494
  H      -0.720956     -7.034818      6.752732
  H      -0.643258     -4.289680      8.084458
  H      -0.537661     -4.428081      6.324502
  H       1.426482     -5.915695      6.535137
  H       1.187248     -5.347773      9.531904
  H       0.979181     -6.923681      8.756215
  H       3.268278     -6.699370      9.750265
  H       3.339808     -6.916822      7.996803
  H       4.905528     -5.113553      8.684727
  H       3.589707     -4.248073      9.492639
  H       4.008669     -3.240530      7.260154
  H       3.793608     -4.812436      6.480754
  H       1.707596     -3.472784      6.271277
  H       1.644909     -3.254843      8.027987
  N      -2.984169     -2.471338      5.449852
  H      -2.005624     -2.433285      5.754275
  H      -3.546910     -2.623973      6.288097
  H      -3.216831     -1.539388      5.100826
  N      -1.185806     -3.856463      3.849476
  N      -0.082674     -3.602072      3.974325
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655495-6PK7/orca E -6003.808092078375
  N      -3.088471     -3.232996      2.025991
  C      -3.258269     -4.179123      0.922836
  C      -2.804825     -5.572192      1.322255
  N      -3.427527     -5.946206      2.610646
  C      -4.883554     -6.213001      2.458512
  C      -5.562138     -5.872723      3.770372
  N      -5.220739     -4.498882      4.151023
  Mo     -3.210802     -4.139827      3.904971
  N      -2.543664     -5.667727      5.194552
  C      -1.837339     -6.649515      4.380740
  C      -2.756161     -7.115627      3.256875
  H      -1.530056     -7.542258      4.952058
  H      -0.905485     -6.233449      3.952270
  H      -3.541003     -7.746298      3.695690
  H      -2.228754     -7.709750      2.490434
  H      -6.645063     -6.032448      3.645976
  H      -5.230969     -6.592787      4.544883
  H      -5.279127     -5.560393      1.670864
  H      -5.046204     -7.263205      2.154438
  H      -2.676181     -3.899400      0.028528
  H      -4.315393     -4.217522      0.579951
  H      -1.716557     -5.576353      1.476132
  H      -3.055150     -6.312163      0.536857
  C      -4.049432     -1.294381      0.802520
  C      -2.812689     -1.856433      1.539462
  C      -2.531556     -0.928804      2.722354
  C      -1.625056     -1.762873      0.533514
  C      -0.323487     -2.438261      0.945828
  C       0.728799     -2.501542     -0.166254
  C       0.382453     -3.512182     -1.265484
  C       1.344536     -3.389358     -2.464623
  C       2.758588     -2.949626     -2.030504
  C       3.075425     -3.463223     -0.624494
  C       2.118226     -2.845800      0.416055
  C      -6.015503     -2.327863      5.049106
  C      -6.411065     -3.735644      4.596425
  C      -7.113284     -4.427342      5.784610
  C      -7.457406     -3.594063      3.449481
  C      -6.937724     -2.854914      2.219771
  C      -7.781358     -3.003696      0.945712
  C      -9.250090     -2.604438      1.127862
  C      -9.969716     -2.494751     -0.232260
  C      -9.413265     -3.497451     -1.266573
  C      -8.891765     -4.757124     -0.572724
  C      -7.695271     -4.423616      0.340819
  C      -3.392186     -4.923344      7.393128
  C      -2.643245     -6.017951      6.626758
  C      -3.448708     -7.326534      6.805532
  C      -1.245609     -6.218021      7.279937
  C      -0.354708     -4.974853      7.269829
  C       1.146286     -5.258312      7.382608
  C       1.519711     -5.978808      8.685422
  C       3.027019     -6.227680      8.797162
  C       3.823668     -4.928327      8.649178
  C       3.467491     -4.209575      7.344982
  C       1.960272     -3.965169      7.238424
  H      -4.896000     -1.183159      1.491345
  H      -4.361031     -1.951725     -0.021949
  H      -3.820101     -0.306603      0.373264
  H      -2.287872      0.079806      2.358747
  H      -1.695524     -1.287440      3.335858
  H      -3.434565     -0.840744      3.344272
  H      -1.951600     -2.157584     -0.442132
  H      -1.440577     -0.689806      0.355964
  H      -0.531027     -3.462501      1.292887
  H       0.108117     -1.915395      1.814957
  H       0.786095     -1.502179     -0.638746
  H      -0.657375     -3.388762     -1.605183
  H       0.443335     -4.524664     -0.828182
  H       1.399185     -4.356443     -2.989630
  H       0.942521     -2.665128     -3.191072
  H       2.826503     -1.848697     -2.030791
  H       3.506585     -3.303569     -2.756260
  H       2.977945     -4.562036     -0.619065
  H       4.120752     -3.248625     -0.355029
  H       1.985261     -3.544917      1.258724
  H       2.560556     -1.931276      0.843550
  H      -5.513775     -2.352270      6.025804
  H      -5.355812     -1.847019      4.314892
  H      -6.916116     -1.706983      5.163417
  H      -7.968670     -3.825307      6.127581
  H      -6.418825     -4.548495      6.628134
  H      -7.495904     -5.421046      5.512189
  H      -8.338550     -3.077131      3.864664
  H      -7.812884     -4.596997      3.164090
  H      -6.856865     -1.780083      2.453699
  H      -5.910892     -3.201337      2.020675
  H      -7.350258     -2.303611      0.206323
  H      -9.321371     -1.650876      1.675370
  H      -9.750983     -3.357034      1.759658
  H      -9.868851     -1.470566     -0.625159
  H     -11.048541     -2.666813     -0.090134
  H     -10.187813     -3.749076     -2.006856
  H      -8.586112     -3.035638     -1.831500
  H      -9.707686     -5.196180      0.026122
  H      -8.606143     -5.523048     -1.309860
  H      -6.751883     -4.509863     -0.224054
  H      -7.639131     -5.171153      1.148618
  H      -3.647825     -5.278176      8.402093
  H      -2.775054     -4.024524      7.513251
  H      -4.320840     -4.661274      6.867824
  H      -3.001089     -8.161690      6.248212
  H      -3.484317     -7.618064      7.866730
  H      -4.479795     -7.189815      6.449686
  H      -1.395884     -6.577285      8.311507
  H      -0.725058     -7.036114      6.753938
  H      -0.641046     -4.293370      8.090385
  H      -0.534052     -4.429760      6.330355
  H       1.425630     -5.923254      6.541015
  H       1.185743     -5.357639      9.538140
  H       0.973577     -6.932238      8.760845
  H       3.262683     -6.715665      9.756485
  H       3.334755     -6.931315      8.002810
  H       4.905198     -5.133294      8.693885
  H       3.591247     -4.264968      9.501803
  H       4.014750     -3.256219      7.270631
  H       3.795640     -4.826694      6.489450
  H       1.713567     -3.480945      6.279963
  H       1.650385     -3.264619      8.036912
  N      -2.978017     -2.467159      5.449419
  H      -1.999713     -2.432286      5.754701
  H      -3.542275     -2.615613      6.287372
  H      -3.206690     -1.535170      5.097788
  N      -1.182853     -3.860234      3.845226
  N      -0.077451     -3.613058      3.963222
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655495-6PK7/orca E -6003.808094381256
  N      -3.086672     -3.234554      2.024608
  C      -3.255725     -4.180712      0.921452
  C      -2.803761     -5.574124      1.321472
  N      -3.427709     -5.947694      2.609460
  C      -4.883759     -6.213675      2.456677
  C      -5.562606     -5.873374      3.768386
  N      -5.220820     -4.499595      4.149056
  Mo     -3.210719     -4.141549      3.903716
  N      -2.544984     -5.669558      5.193730
  C      -1.838752     -6.651801      4.380363
  C      -2.757435     -7.117406      3.256162
  H      -1.532525     -7.544779      4.951884
  H      -0.906272     -6.236584      3.952455
  H      -3.542867     -7.747461      3.694818
  H      -2.230172     -7.712118      2.490073
  H      -6.645472     -6.032969      3.643776
  H      -5.231553     -6.593524      4.542884
  H      -5.278645     -5.560722      1.668995
  H      -5.046879     -7.263756      2.152399
  H      -2.672130     -3.901449      0.027899
  H      -4.312367     -4.218315      0.577050
  H      -1.715625     -5.579112      1.476269
  H      -3.053919     -6.313974      0.535923
  C      -4.046806     -1.296409      0.799985
  C      -2.810544     -1.858394      1.537820
  C      -2.529822     -0.930053      2.720323
  C      -1.622475     -1.765678      0.532255
  C      -0.320945     -2.440555      0.945713
  C       0.733183     -2.501491     -0.164688
  C       0.389089     -3.510265     -1.266337
  C       1.353238     -3.384941     -2.463537
  C       2.766372     -2.945481     -2.026186
  C       3.080961     -3.461530     -0.620566
  C       2.121757     -2.846276      0.419407
  C      -6.012575     -2.328577      5.048296
  C      -6.410245     -3.735899      4.596039
  C      -7.111117     -4.427209      5.785257
  C      -7.458238     -3.592915      3.450707
  C      -6.938887     -2.855947      2.219541
  C      -7.784824     -3.004250      0.946958
  C      -9.252304     -2.601179      1.130914
  C      -9.973986     -2.491908     -0.228144
  C      -9.421936     -3.497807     -1.261700
  C      -8.902244     -4.757504     -0.566547
  C      -7.703113     -4.425216      0.343921
  C      -3.394185     -4.924397      7.391662
  C      -2.644549     -6.019071      6.626015
  C      -3.449596     -7.327892      6.805141
  C      -1.246921     -6.218096      7.279466
  C      -0.356633     -4.974470      7.268362
  C       1.144551     -5.257024      7.380981
  C       1.518683     -5.976354      8.684245
  C       3.026157     -6.224267      8.795830
  C       3.822032     -4.924564      8.646698
  C       3.465137     -4.206964      7.342067
  C       1.957753     -3.963512      7.235659
  H      -4.893729     -1.184532      1.488265
  H      -4.358145     -1.954185     -0.024252
  H      -3.816992     -0.308962      0.370238
  H      -2.285294      0.078184      2.356282
  H      -1.694543     -1.288717      3.334809
  H      -3.433398     -0.841015      3.341282
  H      -1.948785     -2.160996     -0.443255
  H      -1.437942     -0.692715      0.354110
  H      -0.528279     -3.465491      1.290835
  H       0.108376     -1.918393      1.816321
  H       0.791068     -1.501275     -0.635288
  H      -0.650167     -3.386538     -1.607627
  H       0.449521     -4.523523     -0.830774
  H       1.409173     -4.351058     -2.990185
  H       0.952263     -2.659561     -3.189412
  H       2.833902     -1.844534     -2.024339
  H       3.515750     -3.297838     -2.751287
  H       2.983831     -4.560382     -0.617314
  H       4.125744     -3.247097     -0.348880
  H       1.987724     -3.546812      1.260745
  H       2.563006     -1.932300      0.849196
  H      -5.509815     -2.353489      6.024503
  H      -5.353056     -1.848570      4.313365
  H      -6.912304     -1.706610      5.163568
  H      -7.965635     -3.824694      6.129546
  H      -6.415474     -4.548824      6.627757
  H      -7.494701     -5.420658      5.513325
  H      -8.337409     -3.073519      3.867019
  H      -7.816762     -4.595113      3.166695
  H      -6.855403     -1.781063      2.452348
  H      -5.913121     -3.204831      2.019176
  H      -7.353210     -2.306133      0.206017
  H      -9.320298     -1.646568      1.676999
  H      -9.753972     -3.351516      1.764769
  H      -9.871140     -1.468665     -0.622978
  H     -11.053003     -2.660911     -0.083855
  H     -10.198464     -3.748794     -2.000115
  H      -8.594657     -3.039047     -1.828923
  H      -9.718060     -5.193417      0.034726
  H      -8.619997     -5.525493     -1.302837
  H      -6.761159     -4.514280     -0.222901
  H      -7.646719     -5.171657      1.152718
  H      -3.649683     -5.278706      8.400838
  H      -2.777724     -4.025037      7.511187
  H      -4.323003     -4.663264      6.866156
  H      -3.001420     -8.163200      6.248475
  H      -3.485667     -7.618871      7.866468
  H      -4.480511     -7.191687      6.448603
  H      -1.397152     -6.576580      8.311301
  H      -0.726014     -7.036379      6.754140
  H      -0.643183     -4.292625      8.088521
  H      -0.536395     -4.430105      6.328521
  H       1.424084     -5.922398      6.539805
  H       1.184522     -5.354779      9.536582
  H       0.973119     -6.930045      8.760455
  H       3.262320     -6.711377      9.755472
  H       3.334127     -6.928329      8.001955
  H       4.903686     -5.128901      8.691264
  H       3.589483     -4.260734      9.498914
  H       4.011819     -3.253343      7.266909
  H       3.793446     -4.824505      6.486908
  H       1.710604     -3.480187      6.276844
  H       1.647609     -3.262523      8.033648
  N      -2.978070     -2.469157      5.448416
  H      -2.000321     -2.435548      5.755547
  H      -3.544178     -2.616438      6.285343
  H      -3.204631     -1.536973      5.095939
  N      -1.182637     -3.863818      3.844038
  N      -0.077308     -3.616214      3.961565
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655495-6PK7/orca E -6003.808096505036
  N      -3.086171     -3.235628      2.024371
  C      -3.254761     -4.181943      0.921362
  C      -2.804394     -5.575706      1.322054
  N      -3.429119     -5.948571      2.609938
  C      -4.885289     -6.213256      2.457107
  C      -5.563877     -5.872971      3.768922
  N      -5.221361     -4.499416      4.149863
  Mo     -3.211036     -4.142786      3.903873
  N      -2.546355     -5.670949      5.194070
  C      -1.840660     -6.653718      4.380855
  C      -2.759811     -7.118675      3.256769
  H      -1.535465     -7.547027      4.952427
  H      -0.907606     -6.239582      3.953157
  H      -3.545669     -7.748044      3.695661
  H      -2.233157     -7.714077      2.490784
  H      -6.646792     -6.032120      3.644276
  H      -5.232927     -6.593426      4.543222
  H      -5.279543     -5.559633      1.669689
  H      -5.049397     -7.263093      2.152455
  H      -2.669547     -3.903375      0.028511
  H      -4.310926     -4.218594      0.575396
  H      -1.716329     -5.581753      1.477346
  H      -3.054855     -6.315509      0.536571
  C      -4.046336     -1.297325      0.800064
  C      -2.809880     -1.859998      1.537123
  C      -2.527535     -0.931328      2.719078
  C      -1.622663     -1.768471      0.530400
  C      -0.321035     -2.443387      0.943404
  C       0.733878     -2.501985     -0.166268
  C       0.390162     -3.507589     -1.270923
  C       1.355525     -3.379640     -2.466851
  C       2.768512     -2.942146     -2.027068
  C       3.081543     -3.462210     -0.622573
  C       2.121799     -2.849095      0.418153
  C      -6.012906     -2.328574      5.050521
  C      -6.410541     -3.735676      4.597569
  C      -7.111304     -4.427819      5.786341
  C      -7.458745     -3.591762      3.452529
  C      -6.939247     -2.854152      2.221773
  C      -7.784271     -3.002754      0.948615
  C      -9.252341     -2.601476      1.131884
  C      -9.973485     -2.492852     -0.227513
  C      -9.419845     -3.498070     -1.260902
  C      -8.898960     -4.757175     -0.565560
  C      -7.700373     -4.423359      0.344968
  C      -3.395058     -4.924902      7.391796
  C      -2.645329     -6.019765      6.626483
  C      -3.450372     -7.328564      6.806106
  C      -1.247643     -6.218340      7.279867
  C      -0.358026     -4.974217      7.268967
  C       1.143357     -5.255901      7.381198
  C       1.518097     -5.975659      8.684066
  C       3.025742     -6.222637      8.795367
  C       3.820764     -4.922338      8.646803
  C       3.463229     -4.204267      7.342604
  C       1.955667     -3.961766      7.236464
  H      -4.892701     -1.184575      1.488882
  H      -4.358737     -1.955163     -0.023722
  H      -3.816118     -0.310200      0.369806
  H      -2.282313      0.076552      2.354542
  H      -1.692222     -1.290456      3.333275
  H      -3.430795     -0.841164      3.340414
  H      -1.950186     -2.164299     -0.444521
  H      -1.437844     -0.695690      0.351420
  H      -0.528263     -3.469089      1.286316
  H       0.106757     -1.922325      1.815368
  H       0.792996     -1.500561     -0.634122
  H      -0.648677     -3.382267     -1.612828
  H       0.449554     -4.522065     -0.838054
  H       1.411440     -4.344392     -2.996006
  H       0.955682     -2.652131     -3.191220
  H       2.836683     -1.841251     -2.022142
  H       3.518341     -3.292962     -2.752456
  H       2.983682     -4.561006     -0.622412
  H       4.126221     -3.249225     -0.349329
  H       1.986843     -3.551557      1.257758
  H       2.563173     -1.936414      0.850587
  H      -5.511323     -2.353718      6.027318
  H      -5.352430     -1.848694      4.316371
  H      -6.912543     -1.706322      5.164980
  H      -7.966049     -3.825773      6.130918
  H      -6.415734     -4.549754      6.628854
  H      -7.494522     -5.421212      5.513680
  H      -8.337467     -3.072004      3.869349
  H      -7.818109     -4.593532      3.168110
  H      -6.856683     -1.779286      2.455019
  H      -5.913114     -3.202232      2.021850
  H      -7.353052     -2.303690      0.208334
  H      -9.321662     -1.647000      1.678039
  H      -9.753471     -3.352455      1.765399
  H      -9.871501     -1.469477     -0.622235
  H     -11.052397     -2.662968     -0.083760
  H     -10.195745     -3.749869     -1.999697
  H      -8.592794     -3.038304     -1.827636
  H      -9.714417     -5.193975      0.035563
  H      -8.615693     -5.524883     -1.301757
  H      -6.758372     -4.510564     -0.222083
  H      -7.642474     -5.170026      1.153438
  H      -3.650364     -5.278783      8.401167
  H      -2.778926     -4.025234      7.510748
  H      -4.324012     -4.664240      6.866303
  H      -3.002155     -8.164114      6.249811
  H      -3.486652     -7.619125      7.867539
  H      -4.481179     -7.192412      6.449221
  H      -1.397847     -6.576897      8.311676
  H      -0.726437     -7.036415      6.754534
  H      -0.644836     -4.292902      8.089460
  H      -0.538197     -4.429600      6.329340
  H       1.423220     -5.920632      6.539636
  H       1.183586     -5.354765      9.536758
  H       0.973166     -6.929750      8.759798
  H       3.262326     -6.710033      9.754763
  H       3.334103     -6.926124      8.001135
  H       4.902554     -5.126034      8.691068
  H       3.587968     -4.259135      9.499438
  H       4.009252     -3.250234      7.267909
  H       3.791851     -4.821124      6.487075
  H       1.708158     -3.478165      6.277862
  H       1.645090     -3.261370      8.034797
  N      -2.976581     -2.470386      5.448164
  H      -1.999091     -2.438258      5.756317
  H      -3.543859     -2.615920      6.284580
  H      -3.200878     -1.538049      5.094632
  N      -1.183090     -3.866825      3.842818
  N      -0.077220     -3.620660      3.957949
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655495-6PK7/orca E -6003.808097063578
  N      -3.085830     -3.237374      2.024063
  C      -3.254248     -4.184279      0.921535
  C      -2.805134     -5.578183      1.323213
  N      -3.430588     -5.949819      2.611077
  C      -4.886895     -6.213196      2.457880
  C      -5.565527     -5.872422      3.769540
  N      -5.222219     -4.499013      4.150402
  Mo     -3.211526     -4.143891      3.904214
  N      -2.548062     -5.671550      5.195292
  C      -1.843095     -6.655490      4.382796
  C      -2.762493     -7.120186      3.258751
  H      -1.538939     -7.548773      4.954939
  H      -0.909503     -6.242686      3.955009
  H      -3.549001     -7.748610      3.697813
  H      -2.236201     -7.716481      2.493209
  H      -6.648526     -6.030859      3.644659
  H      -5.235082     -6.592980      4.543934
  H      -5.280354     -5.559051      1.670486
  H      -5.051971     -7.262848      2.153055
  H      -2.667977     -3.906746      0.029061
  H      -4.310125     -4.220372      0.574597
  H      -1.717131     -5.585038      1.478925
  H      -3.055910     -6.318243      0.538094
  C      -4.046116     -1.299200      0.799629
  C      -2.809438     -1.861967      1.536409
  C      -2.526712     -0.933089      2.718181
  C      -1.622473     -1.770577      0.529387
  C      -0.320816     -2.445582      0.942240
  C       0.735065     -2.500708     -0.166713
  C       0.392901     -3.503573     -1.274310
  C       1.359178     -3.371737     -2.469078
  C       2.771526     -2.934512     -2.027008
  C       3.083731     -3.458251     -0.623685
  C       2.122802     -2.848466      0.417861
  C      -6.012227     -2.327480      5.050248
  C      -6.410907     -3.734520      4.597978
  C      -7.111836     -4.425888      5.787070
  C      -7.459203     -3.590526      3.453009
  C      -6.939369     -2.854073      2.221687
  C      -7.784356     -3.003447      0.948582
  C      -9.252342     -2.601686      1.131430
  C      -9.973450     -2.494256     -0.228089
  C      -9.420140     -3.500759     -1.260412
  C      -8.899585     -4.759217     -0.563638
  C      -7.700677     -4.424596      0.346102
  C      -3.394976     -4.922507      7.392691
  C      -2.646476     -6.018784      6.628169
  C      -3.452716     -7.326671      6.809517
  C      -1.248692     -6.217838      7.281073
  C      -0.358210     -4.974339      7.268784
  C       1.143021     -5.256919      7.380908
  C       1.517653     -5.975645      8.684376
  C       3.025169     -6.223560      8.795427
  C       3.821052     -4.923955      8.645370
  C       3.463573     -4.206853      7.340617
  C       1.956127     -3.963443      7.234742
  H      -4.892324     -1.186855      1.488680
  H      -4.358382     -1.956946     -0.024282
  H      -3.816138     -0.311914      0.369610
  H      -2.280707      0.074514      2.353435
  H      -1.691809     -1.292752      3.332618
  H      -3.430081     -0.842162      3.339263
  H      -1.950390     -2.166080     -0.445488
  H      -1.437314     -0.697824      0.350437
  H      -0.527659     -3.472294      1.282418
  H       0.105667     -1.926324      1.815877
  H       0.793985     -1.497997     -0.631825
  H      -0.645707     -3.378063     -1.616822
  H       0.452587     -4.519179     -0.844137
  H       1.416220     -4.335019     -3.000793
  H       0.959441     -2.642578     -3.191847
  H       2.839038     -1.833597     -2.018956
  H       3.522132     -3.282858     -2.752780
  H       2.986480     -4.557096     -0.626634
  H       4.128063     -3.245444     -0.348980
  H       1.987704     -3.553110      1.255616
  H       2.563195     -1.936584      0.852983
  H      -5.510762     -2.352518      6.027129
  H      -5.351275     -1.848592      4.315880
  H      -6.911342     -1.704406      5.164322
  H      -7.966466     -3.823535      6.131396
  H      -6.416255     -4.547597      6.629602
  H      -7.495216     -5.419329      5.514814
  H      -8.337358     -3.069691      3.869680
  H      -7.819530     -4.592182      3.169367
  H      -6.856484     -1.779061      2.454154
  H      -5.913319     -3.202558      2.022039
  H      -7.352869     -2.305045      0.207839
  H      -9.321442     -1.646627      1.676590
  H      -9.753646     -3.351912      1.765690
  H      -9.871060     -1.471334     -0.623885
  H     -11.052424     -2.663820     -0.084166
  H     -10.196102     -3.753118     -1.998944
  H      -8.592907     -3.041847     -1.827570
  H      -9.715084     -5.194962      0.038199
  H      -8.616750     -5.527965     -1.298919
  H      -6.758968     -4.512193     -0.221380
  H      -7.642248     -5.170541      1.155193
  H      -3.650254     -5.275144      8.402499
  H      -2.778120     -4.023183      7.510483
  H      -4.323853     -4.661615      6.867188
  H      -3.005658     -8.163199      6.253775
  H      -3.488797     -7.616184      7.871241
  H      -4.483523     -7.189719      6.452963
  H      -1.398768     -6.575385      8.313249
  H      -0.728276     -7.036723      6.756229
  H      -0.644388     -4.292091      8.088711
  H      -0.538149     -4.430469      6.328685
  H       1.422248     -5.922631      6.539916
  H       1.183869     -5.353632      9.536533
  H       0.972088     -6.929279      8.761272
  H       3.261721     -6.710191      9.755217
  H       3.332785     -6.928018      8.001771
  H       4.902712     -5.128390      8.689413
  H       3.589054     -4.259812      9.497484
  H       4.010221     -3.253269      7.264826
  H       3.791456     -4.824761      6.485567
  H       1.708657     -3.480581      6.275760
  H       1.646265     -3.262116      8.032526
  N      -2.975897     -2.470873      5.447536
  H      -1.998698     -2.439886      5.756691
  H      -3.544332     -2.614464      6.283504
  H      -3.198260     -1.538613      5.092564
  N      -1.183327     -3.870154      3.842048
  N      -0.076759     -3.626126      3.955097
