122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655499-RrYa/orca E -5893.469014289683
  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      -2.787566     -2.697719      5.880687
  H      -3.695355     -1.725166      4.882450
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655499-RrYa/orca E -5893.488271001933
  N      -3.327865     -3.145852      1.926049
  C      -3.626646     -3.943844      0.718487
  C      -3.219059     -5.401413      0.920807
  N      -3.721484     -5.880694      2.225634
  C      -5.156338     -6.242229      2.149661
  C      -5.789197     -6.026577      3.526275
  N      -5.457493     -4.678098      4.033017
  Mo     -3.520869     -4.202373      3.675837
  N      -2.275104     -5.552537      4.590843
  C      -1.722250     -6.391270      3.528281
  C      -2.885159     -7.001640      2.716187
  H      -1.072863     -7.202744      3.887436
  H      -1.102705     -5.774239      2.856304
  H      -3.486475     -7.617701      3.390929
  H      -2.531685     -7.634327      1.885670
  H      -6.869294     -6.198112      3.427072
  H      -5.414975     -6.798060      4.225012
  H      -5.640528     -5.557939      1.444799
  H      -5.297504     -7.275774      1.793710
  H      -3.084683     -3.589111     -0.169721
  H      -4.703014     -3.885575      0.464587
  H      -2.124507     -5.438824      0.944894
  H      -3.572178     -6.040951      0.094074
  C      -3.768616     -1.157076      0.481759
  C      -2.828627     -1.816314      1.519907
  C      -2.764654     -0.834435      2.694151
  C      -1.390633     -1.914925      0.913020
  C      -0.379644     -2.596959      1.839474
  C       0.848958     -3.167194      1.119347
  C       0.550017     -4.429278      0.307290
  C       1.748246     -4.796037     -0.584547
  C       3.083901     -4.437013      0.090201
  C       2.955145     -4.540094      1.609371
  C       1.957100     -3.495720      2.139810
  C      -6.309779     -2.710804      5.306973
  C      -6.651963     -4.035157      4.613960
  C      -7.306213     -4.940288      5.684731
  C      -7.714666     -3.719476      3.514851
  C      -7.213085     -2.738308      2.453544
  C      -8.052553     -2.683605      1.166991
  C      -9.535245     -2.415436      1.444970
  C     -10.277819     -2.066871      0.144153
  C      -9.710939     -2.844422     -1.057623
  C      -9.132018     -4.182348     -0.599588
  C      -7.910032     -3.954228      0.305053
  C      -3.088551     -5.377649      6.916904
  C      -2.175282     -6.137389      5.930256
  C      -2.651569     -7.612621      5.982821
  C      -0.704256     -6.099983      6.446778
  C      -0.059603     -4.713696      6.365585
  C       1.468898     -4.722181      6.490937
  C       1.937880     -5.281373      7.839810
  C       3.464132     -5.256977      7.950248
  C       4.000080     -3.837228      7.765081
  C       3.544854     -3.274738      6.418519
  C       2.019372     -3.300729      6.315729
  H      -4.789144     -1.137106      0.873906
  H      -3.776067     -1.687676     -0.473002
  H      -3.446615     -0.131064      0.290816
  H      -2.476459      0.154533      2.329671
  H      -2.025404     -1.162738      3.422159
  H      -3.751308     -0.761102      3.156647
  H      -1.445697     -2.468225     -0.031764
  H      -1.049463     -0.902194      0.670711
  H      -0.898334     -3.400490      2.386035
  H      -0.023718     -1.870066      2.580069
  H       1.217236     -2.397265      0.425067
  H      -0.340773     -4.292946     -0.316464
  H       0.339231     -5.249947      1.005962
  H       1.717892     -5.870214     -0.803218
  H       1.672074     -4.267298     -1.542036
  H       3.374755     -3.412459     -0.171012
  H       3.876062     -5.102599     -0.270395
  H       2.617005     -5.551226      1.867572
  H       3.933413     -4.394497      2.081175
  H       1.491998     -3.877664      3.057512
  H       2.488758     -2.572573      2.400003
  H      -5.846012     -2.898481      6.277517
  H      -5.629499     -2.144780      4.677879
  H      -7.221148     -2.130593      5.469620
  H      -8.062647     -4.374733      6.233517
  H      -6.548446     -5.288811      6.392247
  H      -7.792390     -5.814629      5.244649
  H      -8.602892     -3.315894      4.012680
  H      -8.013731     -4.657773      3.033480
  H      -7.193609     -1.729589      2.883495
  H      -6.177387     -3.007757      2.204967
  H      -7.673975     -1.832351      0.581246
  H      -9.639260     -1.592068      2.161532
  H      -9.981235     -3.306210      1.901785
  H     -10.197683     -0.991040     -0.051036
  H     -11.342809     -2.296591      0.266718
  H     -10.496404     -3.005422     -1.804359
  H      -8.915147     -2.264363     -1.540948
  H      -9.906124     -4.737574     -0.056203
  H      -8.844333     -4.788878     -1.466297
  H      -7.009106     -3.862073     -0.315434
  H      -7.774040     -4.832130      0.947991
  H      -3.350888     -6.020847      7.759963
  H      -2.594596     -4.492664      7.320692
  H      -4.003809     -5.087231      6.393167
  H      -2.092268     -8.263822      5.306585
  H      -2.519173     -7.998823      6.996253
  H      -3.714479     -7.670513      5.729113
  H      -0.697610     -6.464651      7.479308
  H      -0.107948     -6.798581      5.844705
  H      -0.463950     -4.068905      7.156319
  H      -0.331417     -4.276465      5.394088
  H       1.881958     -5.356117      5.690671
  H       1.504455     -4.677174      8.648465
  H       1.582603     -6.311010      7.963547
  H       3.772404     -5.651345      8.926250
  H       3.893003     -5.908650      7.177532
  H       5.095203     -3.837709      7.822972
  H       3.622645     -3.197531      8.573597
  H       3.909859     -2.247664      6.296194
  H       3.974273     -3.880437      5.609803
  H       1.706205     -2.899916      5.344047
  H       1.594842     -2.655320      7.096648
  N      -3.236325     -2.653108      5.069061
  H      -2.709122     -2.730577      5.945309
  H      -3.596659     -1.700291      4.995427
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655499-RrYa/orca E -5893.504357933306
  N      -3.337780     -3.159871      1.943438
  C      -3.641009     -3.945514      0.721932
  C      -3.222295     -5.394078      0.902492
  N      -3.725423     -5.893567      2.206611
  C      -5.164742     -6.260636      2.127387
  C      -5.787570     -6.062825      3.501800
  N      -5.459250     -4.710723      4.022992
  Mo     -3.540336     -4.212202      3.681250
  N      -2.304954     -5.561551      4.570090
  C      -1.729914     -6.400452      3.505407
  C      -2.877696     -7.016685      2.695394
  H      -1.079211     -7.208294      3.869797
  H      -1.107758     -5.779389      2.838350
  H      -3.479832     -7.642445      3.365766
  H      -2.518540     -7.640644      1.860630
  H      -6.867736     -6.229033      3.406427
  H      -5.412952     -6.837612      4.195887
  H      -5.651008     -5.570669      1.424681
  H      -5.296839     -7.291457      1.760944
  H      -3.097018     -3.573720     -0.156285
  H      -4.716347     -3.879819      0.470392
  H      -2.124191     -5.428716      0.928409
  H      -3.572263     -6.030323      0.072467
  C      -3.742339     -1.134188      0.544712
  C      -2.813123     -1.815788      1.577803
  C      -2.758548     -0.867707      2.784414
  C      -1.369857     -1.929170      0.989113
  C      -0.365660     -2.644234      1.902876
  C       0.860872     -3.213220      1.176631
  C       0.548494     -4.443995      0.317896
  C       1.753833     -4.809237     -0.574083
  C       3.095385     -4.495841      0.124476
  C       2.952689     -4.637559      1.642933
  C       1.960763     -3.591243      2.195230
  C      -6.283651     -2.731408      5.319049
  C      -6.648600     -4.051871      4.623787
  C      -7.288933     -4.965728      5.693670
  C      -7.703770     -3.726823      3.521260
  C      -7.206767     -2.734754      2.462059
  C      -8.048711     -2.670388      1.176040
  C      -9.536578     -2.406315      1.445929
  C     -10.275918     -2.053346      0.138545
  C      -9.698477     -2.820848     -1.072256
  C      -9.109054     -4.162057     -0.625447
  C      -7.893925     -3.933215      0.296118
  C      -3.112997     -5.347790      6.905042
  C      -2.204437     -6.129319      5.926395
  C      -2.672651     -7.604579      5.982606
  C      -0.727985     -6.067063      6.420096
  C      -0.092133     -4.673046      6.329672
  C       1.438245     -4.663719      6.443188
  C       1.935586     -5.228403      7.783600
  C       3.466670     -5.185935      7.878336
  C       3.990404     -3.758513      7.685722
  C       3.507143     -3.189499      6.347136
  C       1.977155     -3.234960      6.261717
  H      -4.774388     -1.111680      0.925968
  H      -3.744788     -1.643977     -0.427409
  H      -3.406721     -0.102852      0.380679
  H      -2.450738      0.129792      2.447166
  H      -2.037059     -1.216827      3.531897
  H      -3.756939     -0.785615      3.236938
  H      -1.422042     -2.458821      0.024389
  H      -1.017035     -0.910292      0.771705
  H      -0.888475     -3.463992      2.426985
  H      -0.007807     -1.943080      2.674449
  H       1.248784     -2.425282      0.506169
  H      -0.339556     -4.273671     -0.311321
  H       0.312142     -5.285109      0.993524
  H       1.705545     -5.879724     -0.828122
  H       1.695531     -4.250922     -1.521225
  H       3.410078     -3.465613     -0.107531
  H       3.882961     -5.164759     -0.252315
  H       2.595499     -5.655133      1.872030
  H       3.931354     -4.524341      2.132574
  H       1.478160     -3.993119      3.101631
  H       2.503495     -2.680089      2.492732
  H      -5.794666     -2.920863      6.284002
  H      -5.614155     -2.144741      4.684417
  H      -7.196288     -2.150085      5.502322
  H      -8.041574     -4.396947      6.254770
  H      -6.521623     -5.319217      6.397801
  H      -7.786391     -5.842123      5.256083
  H      -8.592138     -3.325939      4.029279
  H      -8.012693     -4.665429      3.034807
  H      -7.183169     -1.724979      2.902697
  H      -6.167377     -2.996219      2.202167
  H      -7.668844     -1.809477      0.597738
  H      -9.650607     -1.587301      2.173996
  H      -9.984754     -3.305701      1.898008
  H     -10.202559     -0.970709     -0.047776
  H     -11.345324     -2.288060      0.253713
  H     -10.480408     -2.977599     -1.829588
  H      -8.901779     -2.227487     -1.550243
  H      -9.885190     -4.734164     -0.091556
  H      -8.811274     -4.762451     -1.498378
  H      -6.982472     -3.827832     -0.316608
  H      -7.753680     -4.822339      0.932636
  H      -3.360357     -5.975600      7.769645
  H      -2.622078     -4.442339      7.284091
  H      -4.046840     -5.068117      6.398936
  H      -2.108716     -8.261776      5.306335
  H      -2.530783     -7.981335      7.003091
  H      -3.742484     -7.675477      5.734205
  H      -0.711289     -6.430634      7.457497
  H      -0.128854     -6.771475      5.817464
  H      -0.498763     -4.025012      7.124382
  H      -0.374078     -4.230531      5.359898
  H       1.849269     -5.294287      5.631653
  H       1.501613     -4.629563      8.604404
  H       1.588851     -6.266298      7.911699
  H       3.793871     -5.584131      8.851703
  H       3.894932     -5.836120      7.096082
  H       5.090657     -3.747022      7.730842
  H       3.618859     -3.121289      8.506731
  H       3.862029     -2.154315      6.221330
  H       3.934238     -3.787636      5.523383
  H       1.642104     -2.829402      5.293466
  H       1.551083     -2.593520      7.053462
  N      -3.217188     -2.743145      5.048931
  H      -2.664769     -2.851421      5.902190
  H      -3.573078     -1.789143      5.007338
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655499-RrYa/orca E -5893.514601184351
  N      -3.343415     -3.172701      1.954834
  C      -3.650545     -3.940000      0.723626
  C      -3.223528     -5.380206      0.879337
  N      -3.723713     -5.897354      2.177325
  C      -5.162090     -6.269068      2.098044
  C      -5.772831     -6.088215      3.470944
  N      -5.444459     -4.740106      4.002697
  Mo     -3.554520     -4.211980      3.680457
  N      -2.330108     -5.560407      4.529154
  C      -1.733692     -6.398725      3.468497
  C      -2.867221     -7.018314      2.659669
  H      -1.083030     -7.202141      3.842692
  H      -1.107295     -5.774362      2.809591
  H      -3.470804     -7.652199      3.322479
  H      -2.504456     -7.633033      1.819637
  H      -6.855577     -6.245120      3.385749
  H      -5.397435     -6.864807      4.161101
  H      -5.649399     -5.574483      1.399701
  H      -5.286191     -7.296876      1.720326
  H      -3.104114     -3.546173     -0.143785
  H      -4.724755     -3.863401      0.476096
  H      -2.124763     -5.414637      0.907022
  H      -3.571376     -6.012202      0.045144
  C      -3.713126     -1.133352      0.582475
  C      -2.794526     -1.819962      1.616634
  C      -2.741943     -0.880116      2.826723
  C      -1.354001     -1.953647      1.041337
  C      -0.361481     -2.682707      1.954568
  C       0.864836     -3.260935      1.236699
  C       0.547913     -4.476180      0.356350
  C       1.762133     -4.851857     -0.521183
  C       3.100313     -4.566938      0.199562
  C       2.935853     -4.718668      1.715531
  C       1.948474     -3.664450      2.264252
  C      -6.227853     -2.749790      5.318378
  C      -6.619956     -4.062130      4.626962
  C      -7.245215     -4.978871      5.697453
  C      -7.675830     -3.728801      3.533337
  C      -7.188571     -2.731669      2.474474
  C      -8.042024     -2.658294      1.197798
  C      -9.529297     -2.394244      1.471663
  C     -10.273474     -2.038176      0.166221
  C      -9.699133     -2.799418     -1.052362
  C      -9.102513     -4.141974     -0.617247
  C      -7.887436     -3.914905      0.306560
  C      -3.138038     -5.356677      6.878677
  C      -2.227755     -6.126323      5.897014
  C      -2.678216     -7.601373      5.936726
  C      -0.750229     -6.039615      6.374708
  C      -0.135155     -4.636652      6.292789
  C       1.394327     -4.603250      6.395334
  C       1.918972     -5.181046      7.720148
  C       3.450570     -5.113667      7.800718
  C       3.952882     -3.676785      7.616333
  C       3.442135     -3.094381      6.292976
  C       1.911972     -3.165363      6.222868
  H      -4.750060     -1.102183      0.954219
  H      -3.713165     -1.637419     -0.393808
  H      -3.366847     -0.102367      0.425676
  H      -2.419032      0.114463      2.489707
  H      -2.034483     -1.228281      3.590022
  H      -3.743797     -0.777497      3.273475
  H      -1.404950     -2.474214      0.069835
  H      -0.990641     -0.934990      0.830309
  H      -0.888733     -3.507332      2.469976
  H      -0.005607     -1.994902      2.741258
  H       1.273208     -2.470443      0.578573
  H      -0.330620     -4.288225     -0.283075
  H       0.286754     -5.322010      1.020390
  H       1.701273     -5.919422     -0.789241
  H       1.724884     -4.284325     -1.465214
  H       3.435512     -3.538766     -0.020253
  H       3.884646     -5.241951     -0.175850
  H       2.561673     -5.734708      1.932071
  H       3.908392     -4.626682      2.223556
  H       1.446714     -4.067509      3.162015
  H       2.496694     -2.762070      2.582365
  H      -5.712165     -2.940012      6.271117
  H      -5.574720     -2.145737      4.677535
  H      -7.137244     -2.168149      5.524505
  H      -7.988243     -4.407837      6.272973
  H      -6.470061     -5.338171      6.391805
  H      -7.755942     -5.852207      5.265971
  H      -8.558648     -3.327790      4.055028
  H      -7.999825     -4.664598      3.048315
  H      -7.154597     -1.723857      2.922705
  H      -6.151148     -2.988459      2.196784
  H      -7.663931     -1.793277      0.622010
  H      -9.644217     -1.580096      2.206950
  H      -9.977121     -3.296269      1.923802
  H     -10.204512     -0.953142     -0.014776
  H     -11.343739     -2.273212      0.283211
  H     -10.482441     -2.950732     -1.810733
  H      -8.905911     -2.199377     -1.531530
  H      -9.875532     -4.723488     -0.085544
  H      -8.805527     -4.738956     -1.493917
  H      -6.973633     -3.802289     -0.304100
  H      -7.741461     -4.809500      0.936922
  H      -3.363734     -5.990531      7.746921
  H      -2.662375     -4.440426      7.254350
  H      -4.088653     -5.086640      6.397151
  H      -2.106037     -8.247709      5.255153
  H      -2.528410     -7.982844      6.956413
  H      -3.748723     -7.687811      5.690367
  H      -0.721364     -6.414252      7.410040
  H      -0.144541     -6.735211      5.766079
  H      -0.547788     -3.999395      7.096114
  H      -0.429525     -4.181178      5.331631
  H       1.806409     -5.218187      5.569441
  H       1.482119     -4.599803      8.554983
  H       1.587386     -6.225968      7.841703
  H       3.796339     -5.521514      8.764599
  H       3.880960     -5.750291      7.005884
  H       5.054152     -3.647760      7.650454
  H       3.583866     -3.053732      8.451839
  H       3.780598     -2.051939      6.173954
  H       3.868874     -3.673501      5.452948
  H       1.555608     -2.750313      5.264649
  H       1.481593     -2.539714      7.027895
  N      -3.191118     -2.840466      5.014050
  H      -2.610607     -2.988767      5.841175
  H      -3.537788     -1.881679      5.012835
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655499-RrYa/orca E -5893.518988133119
  N      -3.346603     -3.192784      1.973906
  C      -3.658999     -3.941852      0.737311
  C      -3.233891     -5.381711      0.877201
  N      -3.736300     -5.908491      2.166627
  C      -5.171864     -6.279312      2.084428
  C      -5.783133     -6.103966      3.455286
  N      -5.453354     -4.761865      3.988130
  Mo     -3.581818     -4.215849      3.691780
  N      -2.372140     -5.568588      4.516015
  C      -1.757455     -6.405522      3.465636
  C      -2.879741     -7.026311      2.648140
  H      -1.108818     -7.202208      3.856104
  H      -1.122853     -5.780841      2.816362
  H      -3.487254     -7.666389      3.300463
  H      -2.510926     -7.633495      1.804929
  H      -6.868324     -6.249602      3.373779
  H      -5.413452     -6.881023      4.147662
  H      -5.656321     -5.583497      1.386160
  H      -5.291773     -7.305984      1.701107
  H      -3.108817     -3.534346     -0.121447
  H      -4.732456     -3.853829      0.491601
  H      -2.136128     -5.421458      0.907409
  H      -3.581670     -6.007873      0.037959
  C      -3.670180     -1.126515      0.636021
  C      -2.768049     -1.840244      1.665532
  C      -2.716461     -0.926246      2.892217
  C      -1.326884     -1.987300      1.101602
  C      -0.349943     -2.737584      2.010939
  C       0.887516     -3.302999      1.302488
  C       0.585623     -4.483433      0.371778
  C       1.819303     -4.841731     -0.483487
  C       3.140258     -4.593153      0.278960
  C       2.937601     -4.788992      1.783925
  C       1.943775     -3.747140      2.340855
  C      -6.211366     -2.766398      5.310817
  C      -6.619230     -4.072662      4.623748
  C      -7.238543     -4.991855      5.692888
  C      -7.674747     -3.737021      3.533807
  C      -7.195625     -2.727929      2.485065
  C      -8.049020     -2.646065      1.210118
  C      -9.538367     -2.395571      1.478471
  C     -10.279126     -2.033758      0.173776
  C      -9.693288     -2.774277     -1.050901
  C      -9.083255     -4.114571     -0.631911
  C      -7.878203     -3.888241      0.303120
  C      -3.158600     -5.354580      6.880482
  C      -2.253446     -6.120088      5.896793
  C      -2.688320     -7.596739      5.947125
  C      -0.769984     -6.012675      6.348509
  C      -0.171204     -4.605960      6.257074
  C       1.358084     -4.555767      6.331265
  C       1.918583     -5.134650      7.639393
  C       3.449449     -5.051268      7.687571
  C       3.936381     -3.611711      7.491444
  C       3.388085     -3.028250      6.184753
  C       1.859009     -3.114703      6.147945
  H      -4.708929     -1.086887      0.998510
  H      -3.668980     -1.611023     -0.348559
  H      -3.310667     -0.097528      0.498357
  H      -2.372825      0.067090      2.574392
  H      -2.025456     -1.292920      3.660566
  H      -3.719894     -0.807238      3.330911
  H      -1.372955     -2.486945      0.119907
  H      -0.950717     -0.969665      0.908625
  H      -0.883073     -3.574165      2.499667
  H      -0.007419     -2.073564      2.822710
  H       1.317929     -2.495415      0.680756
  H      -0.273707     -4.268509     -0.283274
  H       0.298037     -5.348308      0.998132
  H       1.756391     -5.898342     -0.789013
  H       1.811260     -4.245459     -1.409579
  H       3.490399     -3.562934      0.098868
  H       3.928504     -5.260738     -0.099656
  H       2.552083     -5.807890      1.960523
  H       3.896028     -4.722668      2.320504
  H       1.418524     -4.173780      3.213165
  H       2.486845     -2.859652      2.704201
  H      -5.665026     -2.956127      6.245406
  H      -5.586203     -2.145142      4.658625
  H      -7.118616     -2.193587      5.546457
  H      -7.980173     -4.424673      6.273529
  H      -6.462630     -5.351394      6.384523
  H      -7.751146     -5.863187      5.262183
  H      -8.558744     -3.344150      4.059957
  H      -8.001314     -4.669092      3.045429
  H      -7.163616     -1.725513      2.943788
  H      -6.157287     -2.972505      2.201323
  H      -7.675414     -1.772129      0.645723
  H      -9.665155     -1.592138      2.222386
  H      -9.981357     -3.304038      1.920998
  H     -10.221595     -0.946668      0.005512
  H     -11.347359     -2.278400      0.283055
  H     -10.470807     -2.921608     -1.815083
  H      -8.906297     -2.159778     -1.520463
  H      -9.851879     -4.712719     -0.113738
  H      -8.775875     -4.698327     -1.513036
  H      -6.960027     -3.758824     -0.296357
  H      -7.726603     -4.789228      0.921413
  H      -3.349358     -5.981131      7.761779
  H      -2.700451     -4.422454      7.235772
  H      -4.127437     -5.111959      6.423046
  H      -2.117249     -8.241317      5.265271
  H      -2.523499     -7.971656      6.966806
  H      -3.759398     -7.697339      5.714603
  H      -0.718476     -6.388460      7.382537
  H      -0.166234     -6.704029      5.734949
  H      -0.576698     -3.971244      7.065767
  H      -0.485748     -4.149365      5.303610
  H       1.757924     -5.163989      5.494830
  H       1.493641     -4.561663      8.485301
  H       1.598264     -6.181347      7.767154
  H       3.820885     -5.458563      8.641156
  H       3.868237     -5.684361      6.884457
  H       5.037041     -3.572837      7.500533
  H       3.585306     -2.992952      8.337049
  H       3.714602     -1.983597      6.059518
  H       3.800229     -3.598482      5.332205
  H       1.474588     -2.700233      5.200942
  H       1.439440     -2.494405      6.962158
  N      -3.186065     -2.881140      5.002076
  H      -2.566348     -3.039467      5.799350
  H      -3.535459     -1.921712      5.029543
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655499-RrYa/orca E -5893.521838097766
  N      -3.345867     -3.195061      1.983666
  C      -3.664484     -3.928586      0.745232
  C      -3.233457     -5.367343      0.868494
  N      -3.734510     -5.907559      2.147776
  C      -5.164865     -6.283733      2.062829
  C      -5.780649     -6.118492      3.432738
  N      -5.457837     -4.781715      3.967527
  Mo     -3.599853     -4.213886      3.695237
  N      -2.397254     -5.571440      4.497848
  C      -1.763344     -6.394827      3.453725
  C      -2.873617     -7.018718      2.624544
  H      -1.112955     -7.183210      3.856395
  H      -1.123958     -5.764011      2.815572
  H      -3.479644     -7.671245      3.265569
  H      -2.495463     -7.613489      1.776404
  H      -6.866078     -6.262394      3.350879
  H      -5.411493     -6.896369      4.124678
  H      -5.651947     -5.588521      1.366484
  H      -5.277229     -7.309346      1.673441
  H      -3.118138     -3.506472     -0.109191
  H      -4.739157     -3.839446      0.505414
  H      -2.136000     -5.405283      0.898020
  H      -3.579776     -5.986225      0.022777
  C      -3.644511     -1.133607      0.641567
  C      -2.748929     -1.847095      1.677052
  C      -2.687005     -0.920716      2.891128
  C      -1.313569     -2.017835      1.110549
  C      -0.342592     -2.759983      2.029470
  C       0.899646     -3.331835      1.335465
  C       0.605128     -4.510585      0.400920
  C       1.848495     -4.878369     -0.434052
  C       3.159859     -4.635161      0.343897
  C       2.938031     -4.822914      1.845914
  C       1.941614     -3.777138      2.386406
  C      -6.191201     -2.793182      5.301268
  C      -6.616567     -4.091962      4.615865
  C      -7.230170     -5.013510      5.685941
  C      -7.677063     -3.750308      3.533386
  C      -7.207877     -2.729218      2.493772
  C      -8.068041     -2.637221      1.224645
  C      -9.556608     -2.395613      1.499507
  C     -10.302968     -2.025008      0.201672
  C      -9.717568     -2.746479     -1.033059
  C      -9.096874     -4.086667     -0.633978
  C      -7.893278     -3.866503      0.302367
  C      -3.169935     -5.361915      6.868784
  C      -2.260935     -6.115586      5.884342
  C      -2.679879     -7.596344      5.933102
  C      -0.775280     -5.993166      6.325223
  C      -0.187191     -4.583317      6.242624
  C       1.341656     -4.523611      6.306679
  C       1.918048     -5.113176      7.601730
  C       3.447639     -5.021694      7.636215
  C       3.927571     -3.580350      7.443457
  C       3.361019     -2.986436      6.150336
  C       1.833508     -3.080137      6.128328
  H      -4.681518     -1.079703      1.004379
  H      -3.648579     -1.625380     -0.338521
  H      -3.276503     -0.109581      0.492668
  H      -2.329032      0.062519      2.558714
  H      -2.001433     -1.282321      3.664310
  H      -3.687353     -0.776437      3.326915
  H      -1.366414     -2.527503      0.135164
  H      -0.928132     -1.007124      0.900765
  H      -0.877413     -3.592428      2.522343
  H      -0.006448     -2.092632      2.840304
  H       1.341912     -2.527277      0.718913
  H      -0.242317     -4.292904     -0.267080
  H       0.300780     -5.372653      1.022410
  H       1.783281     -5.934587     -0.738479
  H       1.856766     -4.286209     -1.362239
  H       3.518442     -3.608534      0.163450
  H       3.949461     -5.306716     -0.023337
  H       2.547643     -5.839303      2.023263
  H       3.888911     -4.759307      2.395211
  H       1.406005     -4.197513      3.254476
  H       2.481642     -2.890802      2.755441
  H      -5.611212     -2.987637      6.213184
  H      -5.596395     -2.157013      4.634721
  H      -7.093253     -2.229563      5.574361
  H      -7.970313     -4.450851      6.272026
  H      -6.452339     -5.373056      6.374083
  H      -7.743871     -5.883136      5.255436
  H      -8.560616     -3.365407      4.066123
  H      -8.007371     -4.677512      3.040182
  H      -7.174635     -1.732239      2.962371
  H      -6.170247     -2.965409      2.200810
  H      -7.700233     -1.755877      0.668775
  H      -9.685856     -1.601580      2.252084
  H      -9.994319     -3.308940      1.935877
  H     -10.254079     -0.936205      0.045536
  H     -11.369112     -2.276041      0.311648
  H     -10.496262     -2.887755     -1.796516
  H      -8.937834     -2.120996     -1.498840
  H      -9.860132     -4.697128     -0.123470
  H      -8.788081     -4.658116     -1.522031
  H      -6.975344     -3.725875     -0.293628
  H      -7.736406     -4.773902      0.908637
  H      -3.329445     -5.983950      7.759020
  H      -2.735290     -4.414649      7.210015
  H      -4.151833     -5.151242      6.424820
  H      -2.105360     -8.233754      5.248949
  H      -2.507399     -7.973253      6.950419
  H      -3.750041     -7.707479      5.705591
  H      -0.711150     -6.377740      7.355068
  H      -0.168670     -6.675760      5.706305
  H      -0.591350     -3.956645      7.057750
  H      -0.509091     -4.118665      5.295945
  H       1.736878     -5.121527      5.461191
  H       1.498148     -4.551862      8.457175
  H       1.603057     -6.161299      7.724093
  H       3.830892     -5.434595      8.582002
  H       3.861691     -5.648572      6.826475
  H       5.027506     -3.537489      7.440006
  H       3.587550     -2.969152      8.298281
  H       3.682013     -1.940098      6.030189
  H       3.765841     -3.544864      5.287225
  H       1.435640     -2.660482      5.189872
  H       1.418672     -2.467428      6.949997
  N      -3.191018     -2.889611      5.012930
  H      -2.528590     -3.043298      5.776525
  H      -3.559310     -1.938283      5.073623
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655499-RrYa/orca E -5893.523993002460
  N      -3.350654     -3.203427      1.997298
  C      -3.688064     -3.932370      0.763839
  C      -3.261263     -5.373595      0.883189
  N      -3.758427     -5.911634      2.161928
  C      -5.187847     -6.283888      2.086188
  C      -5.801276     -6.109118      3.457162
  N      -5.473131     -4.772761      3.977482
  Mo     -3.620461     -4.201418      3.714566
  N      -2.432725     -5.568378      4.505441
  C      -1.791415     -6.392769      3.471854
  C      -2.899322     -7.018979      2.641121
  H      -1.144466     -7.174292      3.891892
  H      -1.144516     -5.768127      2.835260
  H      -3.504850     -7.673621      3.280538
  H      -2.519985     -7.612826      1.792625
  H      -6.888250     -6.245897      3.378882
  H      -5.435249     -6.883855      4.154854
  H      -5.677514     -5.593509      1.387263
  H      -5.303631     -7.311768      1.702880
  H      -3.150898     -3.510570     -0.095748
  H      -4.765406     -3.841126      0.536304
  H      -2.164107     -5.416688      0.904893
  H      -3.615786     -5.989973      0.038482
  C      -3.646565     -1.126798      0.670886
  C      -2.743533     -1.857049      1.690584
  C      -2.667769     -0.940243      2.909349
  C      -1.316742     -2.030916      1.105582
  C      -0.329426     -2.763029      2.011627
  C       0.917320     -3.307205      1.303855
  C       0.637586     -4.476983      0.354166
  C       1.883577     -4.817462     -0.487023
  C       3.193485     -4.564326      0.287986
  C       2.981378     -4.769930      1.788070
  C       1.971353     -3.747077      2.343345
  C      -6.197645     -2.767726      5.292859
  C      -6.627412     -4.071269      4.624070
  C      -7.244889     -4.979801      5.702683
  C      -7.685090     -3.741135      3.535831
  C      -7.218842     -2.723990      2.492408
  C      -8.071699     -2.651228      1.217576
  C      -9.564264     -2.424255      1.478609
  C     -10.304526     -2.074460      0.172463
  C      -9.700609     -2.796270     -1.051911
  C      -9.065170     -4.124554     -0.639601
  C      -7.874339     -3.884645      0.306629
  C      -3.186280     -5.338380      6.882000
  C      -2.283371     -6.097951      5.900521
  C      -2.709554     -7.576826      5.957052
  C      -0.796552     -5.982728      6.335888
  C      -0.190946     -4.582034      6.251770
  C       1.338389     -4.546020      6.321388
  C       1.900852     -5.139187      7.619938
  C       3.430740     -5.074521      7.658447
  C       3.938408     -3.645240      7.454345
  C       3.384302     -3.048465      6.158118
  C       1.856348     -3.114044      6.132759
  H      -4.678302     -1.070170      1.046523
  H      -3.664621     -1.605550     -0.314566
  H      -3.275890     -0.103239      0.527278
  H      -2.302110      0.041050      2.579474
  H      -1.981661     -1.310329      3.677036
  H      -3.662970     -0.786011      3.351007
  H      -1.381377     -2.540037      0.131349
  H      -0.935655     -1.020390      0.886632
  H      -0.845814     -3.606862      2.504440
  H       0.000985     -2.097391      2.825751
  H       1.345377     -2.488052      0.696996
  H      -0.213273     -4.263156     -0.309867
  H       0.344296     -5.351261      0.963368
  H       1.831811     -5.870386     -0.804156
  H       1.880732     -4.215852     -1.408883
  H       3.537012     -3.531405      0.116035
  H       3.991440     -5.219271     -0.090289
  H       2.609190     -5.794088      1.958435
  H       3.933079     -4.697322      2.334453
  H       1.448914     -4.182404      3.211204
  H       2.497805     -2.855949      2.719454
  H      -5.593885     -2.951096      6.190159
  H      -5.630441     -2.126008      4.607630
  H      -7.098905     -2.213149      5.586718
  H      -7.990039     -4.413978      6.278625
  H      -6.471250     -5.328951      6.400036
  H      -7.754091     -5.854766      5.278786
  H      -8.574335     -3.358419      4.060885
  H      -8.010750     -4.672737      3.048712
  H      -7.194951     -1.723428      2.952524
  H      -6.177498     -2.952651      2.206423
  H      -7.709528     -1.770507      0.657453
  H      -9.709329     -1.625817      2.223083
  H      -9.995159     -3.337472      1.921303
  H     -10.270000     -0.986561      0.008170
  H     -11.368069     -2.337731      0.276231
  H     -10.471359     -2.951999     -1.820263
  H      -8.926991     -2.163512     -1.517375
  H      -9.825040     -4.742089     -0.133111
  H      -8.741430     -4.698528     -1.520358
  H      -6.950910     -3.738654     -0.278843
  H      -7.713544     -4.785512      0.921130
  H      -3.323868     -5.948748      7.783978
  H      -2.762668     -4.381045      7.204418
  H      -4.176453     -5.149135      6.447953
  H      -2.140690     -8.220238      5.274687
  H      -2.537380     -7.952970      6.974525
  H      -3.780436     -7.681741      5.732787
  H      -0.732970     -6.366907      7.365790
  H      -0.195903     -6.673628      5.721274
  H      -0.588384     -3.946147      7.062770
  H      -0.500823     -4.114306      5.302310
  H       1.725260     -5.155421      5.480619
  H       1.488649     -4.567019      8.471550
  H       1.565879     -6.179882      7.748201
  H       3.804307     -5.486905      8.607957
  H       3.835983     -5.716833      6.856673
  H       5.038636     -3.623823      7.451388
  H       3.612447     -3.020990      8.304833
  H       3.725622     -2.009679      6.031584
  H       3.780226     -3.618138      5.298752
  H       1.467509     -2.695900      5.190395
  H       1.450202     -2.486112      6.946898
  N      -3.170996     -2.860278      5.019532
  H      -2.461316     -2.999691      5.742115
  H      -3.545836     -1.912831      5.099442
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655499-RrYa/orca E -5893.525658842818
  N      -3.332826     -3.210345      1.998217
  C      -3.676479     -3.927816      0.759098
  C      -3.244293     -5.369107      0.862951
  N      -3.740692     -5.922707      2.135306
  C      -5.167993     -6.303984      2.055649
  C      -5.788087     -6.138703      3.425842
  N      -5.468257     -4.802729      3.950976
  Mo     -3.619266     -4.212873      3.710140
  N      -2.436396     -5.586448      4.485580
  C      -1.776881     -6.395682      3.453250
  C      -2.873451     -7.025705      2.609289
  H      -1.127935     -7.171018      3.881227
  H      -1.126775     -5.763498      2.826454
  H      -3.474152     -7.695120      3.238051
  H      -2.482695     -7.606376      1.756761
  H      -6.874025     -6.281342      3.343049
  H      -5.419507     -6.915185      4.120570
  H      -5.662893     -5.615504      1.358469
  H      -5.277036     -7.331098      1.667846
  H      -3.147730     -3.496175     -0.100479
  H      -4.755667     -3.841513      0.539099
  H      -2.146631     -5.407826      0.883037
  H      -3.596651     -5.976386      0.010568
  C      -3.608168     -1.121965      0.678707
  C      -2.712599     -1.866684      1.696474
  C      -2.624454     -0.951228      2.915048
  C      -1.290336     -2.062596      1.112049
  C      -0.317225     -2.798986      2.029599
  C       0.932022     -3.356501      1.338340
  C       0.649209     -4.523589      0.386674
  C       1.901586     -4.882411     -0.437622
  C       3.205126     -4.643754      0.352599
  C       2.972930     -4.842673      1.850569
  C       1.968390     -3.806894      2.391480
  C      -6.187889     -2.818882      5.297766
  C      -6.623338     -4.110415      4.610227
  C      -7.240383     -5.033035      5.676682
  C      -7.684937     -3.759964      3.530936
  C      -7.229552     -2.718565      2.506611
  C      -8.093885     -2.620999      1.240702
  C      -9.584519     -2.404719      1.520972
  C     -10.338599     -2.028092      0.230188
  C      -9.743308     -2.718034     -1.016475
  C      -9.099657     -4.053428     -0.641845
  C      -7.902085     -3.833332      0.300614
  C      -3.192290     -5.363732      6.861810
  C      -2.276741     -6.110861      5.883170
  C      -2.682158     -7.596757      5.943803
  C      -0.794547     -5.969996      6.315278
  C      -0.216443     -4.558669      6.227482
  C       1.312711     -4.495354      6.294632
  C       1.887443     -5.073365      7.594494
  C       3.416170     -4.983769      7.628989
  C       3.901472     -3.548312      7.414351
  C       3.333207     -2.966212      6.117637
  C       1.806441     -3.056241      6.097313
  H      -4.639023     -1.055257      1.056100
  H      -3.632208     -1.595983     -0.309315
  H      -3.226805     -0.101802      0.538089
  H      -2.241239      0.023541      2.584064
  H      -1.946480     -1.330952      3.685436
  H      -3.617687     -0.778936      3.353678
  H      -1.361543     -2.579812      0.142361
  H      -0.893783     -1.059956      0.882380
  H      -0.844320     -3.637019      2.521909
  H       0.009524     -2.132060      2.844559
  H       1.377480     -2.542281      0.736941
  H      -0.189717     -4.298886     -0.289355
  H       0.333848     -5.392975      0.992697
  H       1.839821     -5.935568     -0.753118
  H       1.918271     -4.283778     -1.361630
  H       3.564324     -3.615560      0.181836
  H       3.999487     -5.309596     -0.014767
  H       2.587455     -5.862387      2.019740
  H       3.919142     -4.779802      2.408156
  H       1.431518     -4.233342      3.255829
  H       2.500704     -2.920584      2.771911
  H      -5.562842     -3.017381      6.176970
  H      -5.642796     -2.156896      4.612619
  H      -7.086696     -2.278600      5.625551
  H      -7.990002     -4.477715      6.257237
  H      -6.467779     -5.387740      6.372906
  H      -7.744608     -5.904855      5.239679
  H      -8.574904     -3.392192      4.066027
  H      -8.010296     -4.682208      3.025649
  H      -7.205391     -1.727751      2.987587
  H      -6.189435     -2.936835      2.207268
  H      -7.739764     -1.726659      0.696834
  H      -9.724733     -1.623067      2.284379
  H     -10.008859     -3.328527      1.948597
  H     -10.310896     -0.936234      0.090969
  H     -11.400307     -2.298224      0.337841
  H     -10.520987     -2.858445     -1.781132
  H      -8.976853     -2.071063     -1.474954
  H      -9.853832     -4.685874     -0.144592
  H      -8.781483     -4.605450     -1.538828
  H      -6.982205     -3.673517     -0.287391
  H      -7.736303     -4.747794      0.893787
  H      -3.301435     -5.965659      7.773933
  H      -2.797516     -4.388727      7.166496
  H      -4.191726     -5.212798      6.433466
  H      -2.103378     -8.234429      5.263880
  H      -2.507441     -7.969790      6.962250
  H      -3.751331     -7.715713      5.717381
  H      -0.722754     -6.352774      7.345360
  H      -0.180341     -6.650514      5.701706
  H      -0.625249     -3.926883      7.036385
  H      -0.534460     -4.099521      5.275586
  H       1.708309     -5.101926      5.455326
  H       1.467593     -4.504905      8.445381
  H       1.569501     -6.118965      7.728332
  H       3.798454     -5.383774      8.580642
  H       3.830513     -5.626005      6.831358
  H       5.001514     -3.511054      7.405888
  H       3.571802     -2.923625      8.263544
  H       3.657775     -1.922484      5.985665
  H       3.735866     -3.532445      5.258671
  H       1.407881     -2.650628      5.153046
  H       1.392196     -2.429191      6.908486
  N      -3.159732     -2.872354      5.023720
  H      -2.405674     -2.996464      5.702441
  H      -3.557715     -1.938535      5.136832
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655499-RrYa/orca E -5893.526952607144
  N      -3.327337     -3.210419      2.013071
  C      -3.692772     -3.922981      0.776309
  C      -3.259770     -5.365113      0.869298
  N      -3.749543     -5.923932      2.142569
  C      -5.177218     -6.306688      2.067810
  C      -5.796371     -6.136927      3.438185
  N      -5.472935     -4.799470      3.959071
  Mo     -3.622713     -4.207412      3.727964
  N      -2.451420     -5.592852      4.491999
  C      -1.784600     -6.398151      3.460675
  C      -2.878335     -7.027008      2.612013
  H      -1.138337     -7.172326      3.894882
  H      -1.130105     -5.766598      2.837835
  H      -3.476139     -7.703266      3.236477
  H      -2.484492     -7.601457      1.756794
  H      -6.882437     -6.278124      3.354174
  H      -5.428672     -6.912917      4.133997
  H      -5.675029     -5.621798      1.368978
  H      -5.287664     -7.334918      1.683568
  H      -3.181142     -3.488338     -0.092071
  H      -4.776041     -3.838784      0.576366
  H      -2.161832     -5.404867      0.880729
  H      -3.619392     -5.966526      0.015922
  C      -3.616816     -1.126038      0.693135
  C      -2.707251     -1.867208      1.700590
  C      -2.599470     -0.942083      2.910577
  C      -1.296525     -2.071183      1.091629
  C      -0.299349     -2.788724      1.998720
  C       0.944130     -3.334464      1.287518
  C       0.656929     -4.510261      0.347746
  C       1.897630     -4.860851     -0.498387
  C       3.213740     -4.601543      0.264524
  C       3.013302     -4.793443      1.768180
  C       2.006989     -3.765977      2.322334
  C      -6.175106     -2.808972      5.302126
  C      -6.623945     -4.098813      4.617889
  C      -7.250523     -5.011643      5.686769
  C      -7.681649     -3.745769      3.535903
  C      -7.224190     -2.711127      2.505322
  C      -8.086589     -2.627115      1.236694
  C      -9.578261     -2.411066      1.513437
  C     -10.332159     -2.049039      0.217929
  C      -9.733027     -2.748960     -1.021712
  C      -9.087182     -4.079792     -0.633700
  C      -7.891839     -3.849485      0.309863
  C      -3.208492     -5.362675      6.866998
  C      -2.290733     -6.112944      5.891830
  C      -2.702070     -7.597702      5.953155
  C      -0.810621     -5.976491      6.328053
  C      -0.222553     -4.568710      6.238885
  C       1.306319     -4.515312      6.327772
  C       1.856728     -5.083598      7.642627
  C       3.385742     -5.006609      7.699536
  C       3.887113     -3.578009      7.474894
  C       3.342343     -3.004850      6.163939
  C       1.814974     -3.082223      6.121787
  H      -4.641742     -1.056335      1.086518
  H      -3.656336     -1.604395     -0.292947
  H      -3.236041     -0.106922      0.542555
  H      -2.212980      0.026976      2.565637
  H      -1.916849     -1.318377      3.678416
  H      -3.587170     -0.759348      3.357683
  H      -1.387740     -2.606367      0.133134
  H      -0.906624     -1.072450      0.833910
  H      -0.806256     -3.629433      2.507471
  H       0.033031     -2.110364      2.802414
  H       1.368069     -2.517423      0.674144
  H      -0.196608     -4.297831     -0.314369
  H       0.360937     -5.379430      0.964285
  H       1.841897     -5.917112     -0.805434
  H       1.889429     -4.268871     -1.427060
  H       3.557824     -3.570247      0.079970
  H       4.008616     -5.260818     -0.114106
  H       2.644121     -5.817016      1.951663
  H       3.969787     -4.715179      2.306445
  H       1.493432     -4.192112      3.201067
  H       2.536477     -2.870413      2.685518
  H      -5.535107     -3.011311      6.170040
  H      -5.641443     -2.144582      4.609047
  H      -7.067587     -2.269340      5.648478
  H      -8.002624     -4.449554      6.257789
  H      -6.484046     -5.364123      6.391461
  H      -7.754322     -5.885435      5.252349
  H      -8.572493     -3.374728      4.067654
  H      -8.007829     -4.669918      3.033244
  H      -7.202167     -1.715731      2.977412
  H      -6.183155     -2.931129      2.209543
  H      -7.733565     -1.737383      0.684375
  H      -9.720447     -1.621305      2.268572
  H     -10.001562     -3.331140      1.950728
  H     -10.308200     -0.958185      0.068509
  H     -11.393330     -2.321805      0.326825
  H     -10.509740     -2.898694     -1.785947
  H      -8.967696     -2.104237     -1.485887
  H      -9.841681     -4.709294     -0.132558
  H      -8.766057     -4.639341     -1.525243
  H      -6.969869     -3.696851     -0.277118
  H      -7.728475     -4.757547      0.914248
  H      -3.302276     -5.953453      7.788492
  H      -2.826494     -4.377056      7.152565
  H      -4.213020     -5.232554      6.442980
  H      -2.122719     -8.238495      5.275850
  H      -2.533902     -7.971072      6.972739
  H      -3.770887     -7.711814      5.721075
  H      -0.746473     -6.356306      7.359922
  H      -0.194710     -6.662465      5.721466
  H      -0.638746     -3.928714      7.037810
  H      -0.522305     -4.114980      5.278269
  H       1.709290     -5.134433      5.500968
  H       1.428774     -4.503011      8.481617
  H       1.528071     -6.125427      7.782504
  H       3.749678     -5.397244      8.662546
  H       3.807286     -5.663225      6.917171
  H       4.987788     -3.551634      7.480203
  H       3.553222     -2.940212      8.312997
  H       3.677801     -1.964947      6.026645
  H       3.753175     -3.582774      5.316358
  H       1.434677     -2.685419      5.166044
  H       1.393749     -2.441255      6.918705
  N      -3.147425     -2.871633      5.038804
  H      -2.348819     -2.978393      5.667893
  H      -3.565175     -1.951179      5.183249
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655499-RrYa/orca E -5893.528024604672
  N      -3.325904     -3.204115      2.031306
  C      -3.706514     -3.907924      0.792275
  C      -3.275524     -5.352111      0.869980
  N      -3.760733     -5.920544      2.142076
  C      -5.188377     -6.305986      2.069548
  C      -5.807425     -6.136060      3.440844
  N      -5.482751     -4.798425      3.964028
  Mo     -3.628483     -4.204153      3.743955
  N      -2.462541     -5.603299      4.490651
  C      -1.792569     -6.401679      3.454428
  C      -2.885385     -7.026164      2.601257
  H      -1.147114     -7.177408      3.887504
  H      -1.137045     -5.767289      2.835692
  H      -3.479861     -7.711136      3.219580
  H      -2.489648     -7.590821      1.740597
  H      -6.893455     -6.277057      3.354427
  H      -5.439993     -6.913238      4.135405
  H      -5.688442     -5.623126      1.370269
  H      -5.298821     -7.334433      1.686323
  H      -3.208772     -3.467632     -0.080988
  H      -4.792663     -3.824147      0.609087
  H      -2.177561     -5.394639      0.875725
  H      -3.641149     -5.944020      0.012694
  C      -3.599088     -1.100513      0.731372
  C      -2.696101     -1.863201      1.728482
  C      -2.577615     -0.953393      2.949627
  C      -1.287932     -2.079294      1.117972
  C      -0.300838     -2.812113      2.025078
  C       0.946013     -3.357021      1.319080
  C       0.658566     -4.515664      0.357974
  C       1.905368     -4.865472     -0.480081
  C       3.215538     -4.629048      0.300746
  C       2.996851     -4.842952      1.799103
  C       1.993660     -3.814950      2.358856
  C      -6.187347     -2.811554      5.314057
  C      -6.635080     -4.098341      4.621302
  C      -7.271586     -5.012937      5.682251
  C      -7.686215     -3.741124      3.535305
  C      -7.227839     -2.700254      2.511294
  C      -8.081301     -2.621001      1.235822
  C      -9.576956     -2.417611      1.502536
  C     -10.324870     -2.059370      0.202118
  C      -9.709880     -2.750750     -1.034885
  C      -9.056379     -4.077698     -0.645330
  C      -7.870480     -3.840983      0.309217
  C      -3.205367     -5.383530      6.872680
  C      -2.288703     -6.123921      5.887605
  C      -2.688684     -7.611901      5.947631
  C      -0.806081     -5.977367      6.310207
  C      -0.228584     -4.564857      6.213717
  C       1.300553     -4.497989      6.293412
  C       1.863096     -5.053607      7.608693
  C       3.392109     -4.964415      7.656010
  C       3.881425     -3.533365      7.418517
  C       3.323072     -2.971491      6.108085
  C       1.795886     -3.061583      6.076400
  H      -4.623061     -1.026839      1.126526
  H      -3.643440     -1.565056     -0.261060
  H      -3.208461     -0.083088      0.594930
  H      -2.171992      0.012164      2.617079
  H      -1.907527     -1.350428      3.718385
  H      -3.564913     -0.760246      3.393489
  H      -1.385896     -2.613411      0.159566
  H      -0.885231     -1.085479      0.860772
  H      -0.816101     -3.655651      2.520251
  H       0.027778     -2.143082      2.838232
  H       1.383327     -2.533594      0.723955
  H      -0.184799     -4.283740     -0.310693
  H       0.346087     -5.390988      0.957496
  H       1.843780     -5.916860     -0.802509
  H       1.912412     -4.260321     -1.400257
  H       3.570826     -3.598148      0.136085
  H       4.008431     -5.290086     -0.079123
  H       2.616649     -5.866021      1.961581
  H       3.948207     -4.781513      2.348549
  H       1.466784     -4.250932      3.225064
  H       2.527586     -2.930133      2.741804
  H      -5.538929     -3.019686      6.174467
  H      -5.663389     -2.137805      4.622146
  H      -7.079253     -2.280391      5.674562
  H      -8.032638     -4.452236      6.242656
  H      -6.513513     -5.363492      6.397098
  H      -7.766775     -5.888724      5.241730
  H      -8.582703     -3.377792      4.062765
  H      -8.002827     -4.664966      3.025213
  H      -7.217403     -1.705328      2.985085
  H      -6.183124     -2.912321      2.223228
  H      -7.731793     -1.727506      0.687487
  H      -9.730244     -1.629614      2.257483
  H      -9.995984     -3.341674      1.935386
  H     -10.310267     -0.967927      0.055654
  H     -11.384084     -2.343001      0.302327
  H     -10.479716     -2.905612     -1.805127
  H      -8.946571     -2.098401     -1.491688
  H      -9.810164     -4.714712     -0.152625
  H      -8.723172     -4.631321     -1.536179
  H      -6.944439     -3.682773     -0.269760
  H      -7.707658     -4.748483      0.914706
  H      -3.267499     -5.966147      7.802058
  H      -2.843214     -4.384665      7.135737
  H      -4.220174     -5.283652      6.465168
  H      -2.107874     -8.245769      5.264549
  H      -2.512776     -7.987148      6.965189
  H      -3.757675     -7.732856      5.719473
  H      -0.730362     -6.356161      7.341662
  H      -0.189190     -6.658174      5.698527
  H      -0.646528     -3.925523      7.012247
  H      -0.535628     -4.119237      5.251729
  H       1.703903     -5.118463      5.467808
  H       1.435414     -4.471923      8.447057
  H       1.544215     -6.097573      7.755836
  H       3.763973     -5.344256      8.620411
  H       3.814618     -5.623855      6.876619
  H       4.982012     -3.499918      7.414230
  H       3.550373     -2.892710      8.255561
  H       3.648548     -1.929173      5.964594
  H       3.733383     -3.549451      5.260182
  H       1.407445     -2.673814      5.119961
  H       1.374581     -2.419043      6.871953
  N      -3.137700     -2.874625      5.052890
  H      -2.296221     -2.960731      5.627827
  H      -3.576185     -1.969586      5.230965
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655499-RrYa/orca E -5893.528794734750
  N      -3.307812     -3.225153      2.019832
  C      -3.692535     -3.932871      0.783708
  C      -3.258401     -5.376246      0.860943
  N      -3.745598     -5.944124      2.133243
  C      -5.171738     -6.335541      2.057494
  C      -5.797263     -6.155137      3.425145
  N      -5.478389     -4.812731      3.941962
  Mo     -3.620586     -4.215323      3.737132
  N      -2.460084     -5.618839      4.486220
  C      -1.781010     -6.419131      3.455273
  C      -2.867434     -7.047057      2.596269
  H      -1.138049     -7.193013      3.894775
  H      -1.122511     -5.785437      2.839252
  H      -3.462240     -7.735560      3.210362
  H      -2.464397     -7.608415      1.736911
  H      -6.882465     -6.300188      3.335174
  H      -5.429333     -6.925982      4.126395
  H      -5.670983     -5.662230      1.348557
  H      -5.276921     -7.368133      1.684293
  H      -3.205517     -3.491227     -0.094698
  H      -4.780432     -3.854738      0.610833
  H      -2.160411     -5.418291      0.869122
  H      -3.622674     -5.967702      0.002841
  C      -3.584940     -1.119200      0.722347
  C      -2.679665     -1.884570      1.714902
  C      -2.554737     -0.977058      2.937301
  C      -1.274911     -2.103962      1.096841
  C      -0.278115     -2.824636      2.003119
  C       0.969601     -3.362458      1.292777
  C       0.686337     -4.527858      0.338201
  C       1.931363     -4.872980     -0.504480
  C       3.243738     -4.621610      0.267823
  C       3.034342     -4.830685      1.768262
  C       2.026137     -3.807967      2.328844
  C      -6.178147     -2.833527      5.300804
  C      -6.630364     -4.115838      4.602385
  C      -7.263398     -5.033921      5.662069
  C      -7.689066     -3.750222      3.526430
  C      -7.241267     -2.699293      2.508092
  C      -8.112256     -2.601256      1.245274
  C      -9.602384     -2.390835      1.537253
  C     -10.367817     -2.011654      0.252902
  C      -9.775447     -2.690560     -1.001856
  C      -9.126062     -4.027183     -0.639313
  C      -7.925181     -3.811707      0.301778
  C      -3.208243     -5.380452      6.863364
  C      -2.288018     -6.127805      5.886945
  C      -2.686480     -7.615670      5.958974
  C      -0.807138     -5.975057      6.315805
  C      -0.228861     -4.563163      6.208307
  C       1.298103     -4.491645      6.316985
  C       1.834517     -5.022316      7.653338
  C       3.362101     -4.928759      7.731186
  C       3.853720     -3.501177      7.477488
  C       3.320566     -2.963116      6.146661
  C       1.794472     -3.057945      6.084981
  H      -4.608047     -1.046904      1.119849
  H      -3.631345     -1.580752     -0.271068
  H      -3.194224     -0.101499      0.588526
  H      -2.140248     -0.014864      2.606425
  H      -1.890705     -1.381017      3.707428
  H      -3.541284     -0.778605      3.380396
  H      -1.380834     -2.651991      0.147305
  H      -0.875548     -1.113416      0.822877
  H      -0.784307     -3.670006      2.503933
  H       0.048551     -2.148529      2.811148
  H       1.396778     -2.537578      0.692600
  H      -0.161483     -4.304843     -0.327591
  H       0.382733     -5.402151      0.943471
  H       1.876762     -5.926869     -0.819529
  H       1.928445     -4.273628     -1.428325
  H       3.589570     -3.588744      0.096574
  H       4.039726     -5.278406     -0.112728
  H       2.663005     -5.855926      1.936545
  H       3.987982     -4.758932      2.312290
  H       1.507155     -4.244544      3.199222
  H       2.555739     -2.917694      2.704582
  H      -5.514948     -3.049096      6.148175
  H      -5.668570     -2.150223      4.607331
  H      -7.065894     -2.310494      5.682259
  H      -8.028191     -4.476160      6.220178
  H      -6.505308     -5.380920      6.378604
  H      -7.753086     -5.912469      5.221264
  H      -8.581983     -3.392961      4.063736
  H      -8.007667     -4.670131      3.010834
  H      -7.223515     -1.709797      2.992867
  H      -6.201054     -2.910322      2.204550
  H      -7.765528     -1.703757      0.701986
  H      -9.737922     -1.610541      2.303326
  H     -10.021165     -3.317031      1.965267
  H     -10.349225     -0.918637      0.120298
  H     -11.426754     -2.291324      0.365227
  H     -10.557492     -2.830631     -1.762453
  H      -9.014317     -2.037577     -1.460997
  H      -9.877409     -4.665534     -0.144977
  H      -8.808953     -4.570155     -1.542382
  H      -7.006097     -3.655639     -0.288559
  H      -7.763130     -4.727224      0.894663
  H      -3.251575     -5.942105      7.806401
  H      -2.862603     -4.368182      7.094059
  H      -4.228231     -5.309271      6.462169
  H      -2.100449     -8.254524      5.285419
  H      -2.516911     -7.980882      6.981191
  H      -3.753479     -7.740263      5.724142
  H      -0.738035     -6.341402      7.352141
  H      -0.185135     -6.661550      5.716171
  H      -0.663644     -3.913156      6.988888
  H      -0.516959     -4.134955      5.232565
  H       1.719224     -5.125736      5.511060
  H       1.388274     -4.427337      8.472203
  H       1.515339     -6.064495      7.811397
  H       3.713485     -5.288572      8.710727
  H       3.802418     -5.601900      6.973979
  H       4.954100     -3.466477      7.493147
  H       3.506086     -2.846454      8.296495
  H       3.645723     -1.922157      5.993470
  H       3.749805     -3.553284      5.317020
  H       1.426308     -2.688352      5.113625
  H       1.355406     -2.402619      6.859998
  N      -3.134556     -2.884445      5.041540
  H      -2.261503     -2.942061      5.572185
  H      -3.601285     -1.999482      5.248546
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655499-RrYa/orca E -5893.529371147489
  N      -3.313099     -3.208975      2.051004
  C      -3.715346     -3.904724      0.814676
  C      -3.280982     -5.348778      0.871980
  N      -3.762120     -5.928715      2.140915
  C      -5.188072     -6.318537      2.068868
  C      -5.810029     -6.139352      3.438620
  N      -5.487180     -4.800313      3.959446
  Mo     -3.625188     -4.207827      3.762959
  N      -2.467329     -5.626921      4.489675
  C      -1.793360     -6.419380      3.449565
  C      -2.883510     -7.036874      2.588517
  H      -1.151633     -7.199075      3.880013
  H      -1.135581     -5.781197      2.837355
  H      -3.476853     -7.731891      3.196644
  H      -2.483621     -7.588049      1.721124
  H      -6.895983     -6.279856      3.349281
  H      -5.443461     -6.913048      4.137486
  H      -5.688197     -5.645217      1.360464
  H      -5.295152     -7.351041      1.696138
  H      -3.244634     -3.452575     -0.067370
  H      -4.806565     -3.826127      0.662200
  H      -2.183049     -5.393202      0.873900
  H      -3.651947     -5.929432      0.009408
  C      -3.587572     -1.092433      0.771115
  C      -2.679646     -1.870410      1.750602
  C      -2.531498     -0.970392      2.975579
  C      -1.284366     -2.100561      1.115567
  C      -0.282254     -2.823894      2.013510
  C       0.957649     -3.366089      1.293328
  C       0.661479     -4.529245      0.340005
  C       1.898447     -4.880543     -0.511691
  C       3.217711     -4.634426      0.250265
  C       3.018934     -4.843985      1.752127
  C       2.019561     -3.817398      2.321311
  C      -6.182420     -2.816588      5.309006
  C      -6.638188     -4.098540      4.612383
  C      -7.282330     -5.009193      5.672438
  C      -7.688858     -3.735125      3.528316
  C      -7.231743     -2.692343      2.506211
  C      -8.087008     -2.611466      1.231660
  C      -9.581488     -2.403917      1.503092
  C     -10.332627     -2.042301      0.205364
  C      -9.720771     -2.730655     -1.034608
  C      -9.070593     -4.060944     -0.650650
  C      -7.883327     -3.831714      0.304636
  C      -3.196041     -5.406654      6.875031
  C      -2.283630     -6.144035      5.884781
  C      -2.675983     -7.633787      5.951433
  C      -0.799474     -5.988619      6.301691
  C      -0.228147     -4.574181      6.193450
  C       1.298158     -4.493879      6.301876
  C       1.838242     -5.019530      7.638641
  C       3.365137     -4.915853      7.716278
  C       3.847960     -3.485701      7.459864
  C       3.309962     -2.951747      6.129452
  C       1.784593     -3.057333      6.068331
  H      -4.606680     -1.015836      1.177344
  H      -3.644916     -1.547518     -0.224751
  H      -3.190926     -0.076638      0.640877
  H      -2.104376     -0.013386      2.645825
  H      -1.868696     -1.388356      3.738474
  H      -3.511185     -0.760872      3.428022
  H      -1.407673     -2.654994      0.172009
  H      -0.881123     -1.115066      0.829831
  H      -0.787332     -3.668054      2.517641
  H       0.052960     -2.148641      2.818620
  H       1.383577     -2.542285      0.690985
  H      -0.189780     -4.301091     -0.319469
  H       0.357385     -5.401918      0.947189
  H       1.837097     -5.934573     -0.824693
  H       1.890955     -4.282236     -1.436092
  H       3.566056     -3.602840      0.077097
  H       4.007959     -5.294348     -0.136587
  H       2.644312     -5.867667      1.921799
  H       3.976931     -4.776590      2.288854
  H       1.504788     -4.252956      3.194737
  H       2.556339     -2.930189      2.693706
  H      -5.518334     -3.035346      6.154738
  H      -5.672549     -2.134653      4.614125
  H      -7.067412     -2.291170      5.693103
  H      -8.054034     -4.447246      6.216556
  H      -6.532643     -5.349623      6.400759
  H      -7.765952     -5.891953      5.233810
  H      -8.585242     -3.374013      4.056999
  H      -8.003305     -4.657993      3.015537
  H      -7.223783     -1.697911      2.980798
  H      -6.187125     -2.902954      2.217969
  H      -7.737015     -1.718577      0.682997
  H      -9.729176     -1.615592      2.258472
  H     -10.001700     -3.327099      1.935919
  H     -10.318551     -0.950694      0.061800
  H     -11.391098     -2.327431      0.307084
  H     -10.492193     -2.881791     -1.803801
  H      -8.956412     -2.078950     -1.489918
  H      -9.825854     -4.698049     -0.160934
  H      -8.738578     -4.610097     -1.544469
  H      -6.957092     -3.680374     -0.275195
  H      -7.727429     -4.740023      0.910259
  H      -3.207838     -5.961528      7.822848
  H      -2.866502     -4.385200      7.086016
  H      -4.225689     -5.359739      6.494856
  H      -2.090721     -8.266338      5.271576
  H      -2.500250     -8.003613      6.970929
  H      -3.743309     -7.761525      5.720460
  H      -0.719933     -6.357248      7.336387
  H      -0.180401     -6.670316      5.693913
  H      -0.667489     -3.926570      6.973315
  H      -0.518124     -4.149854      5.216238
  H       1.723169     -5.126022      5.496623
  H       1.388021     -4.426964      8.456912
  H       1.526432     -6.063756      7.796927
  H       3.718197     -5.270769      8.696898
  H       3.809775     -5.587796      6.960738
  H       4.948089     -3.445051      7.473176
  H       3.498160     -2.832176      8.278748
  H       3.627058     -1.908294      5.976883
  H       3.743092     -3.538261      5.299434
  H       1.414370     -2.691024      5.096554
  H       1.341340     -2.404552      6.842999
  N      -3.134683     -2.892674      5.078710
  H      -2.233881     -2.929316      5.563253
  H      -3.628322     -2.035575      5.334810
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655499-RrYa/orca E -5893.529756430336
  N      -3.304873     -3.218726      2.050412
  C      -3.712564     -3.913848      0.816295
  C      -3.279609     -5.357901      0.871632
  N      -3.763917     -5.937500      2.139645
  C      -5.190616     -6.324278      2.067844
  C      -5.813011     -6.135168      3.436186
  N      -5.488790     -4.794575      3.951083
  Mo     -3.622852     -4.210916      3.763333
  N      -2.469430     -5.636693      4.487966
  C      -1.797368     -6.431596      3.449248
  C      -2.888311     -7.046988      2.588033
  H      -1.158038     -7.213085      3.880010
  H      -1.138005     -5.794793      2.837235
  H      -3.483760     -7.740866      3.195511
  H      -2.488564     -7.598334      1.720587
  H      -6.899400     -6.273382      3.348166
  H      -5.447796     -6.905736      4.139292
  H      -5.688751     -5.656646      1.352769
  H      -5.298741     -7.359850      1.703982
  H      -3.249486     -3.459204     -0.068463
  H      -4.804959     -3.836012      0.672076
  H      -2.181881     -5.404730      0.875716
  H      -3.650586     -5.936735      0.007768
  C      -3.577952     -1.097426      0.776869
  C      -2.670109     -1.880890      1.751895
  C      -2.514949     -0.985916      2.979099
  C      -1.276622     -2.113829      1.112066
  C      -0.270519     -2.830771      2.010409
  C       0.972673     -3.367401      1.291434
  C       0.683475     -4.531019      0.336401
  C       1.923847     -4.876954     -0.512453
  C       3.240411     -4.623912      0.251594
  C       3.040072     -4.835906      1.752861
  C       2.034505     -3.814867      2.321154
  C      -6.176547     -2.809118      5.298293
  C      -6.637177     -4.090334      4.604197
  C      -7.279040     -4.997258      5.669251
  C      -7.692356     -3.727435      3.524066
  C      -7.237782     -2.688297      2.497368
  C      -8.100328     -2.606853      1.227872
  C      -9.591505     -2.388164      1.508520
  C     -10.349013     -2.026091      0.214668
  C      -9.748618     -2.720691     -1.027189
  C      -9.105156     -4.054571     -0.644481
  C      -7.911253     -3.831732      0.304200
  C      -3.193360     -5.425006      6.879120
  C      -2.282883     -6.154687      5.882126
  C      -2.670177     -7.645669      5.945594
  C      -0.796951     -5.996762      6.294779
  C      -0.229744     -4.580911      6.185343
  C       1.295531     -4.493200      6.301057
  C       1.832494     -5.011130      7.642046
  C       3.358308     -4.898290      7.726544
  C       3.834817     -3.466679      7.466464
  C       3.299345     -2.939734      6.132380
  C       1.775013     -3.054876      6.064502
  H      -4.596827     -1.021353      1.183632
  H      -3.636038     -1.548204     -0.220981
  H      -3.180532     -0.081418      0.650754
  H      -2.079373     -0.031670      2.652476
  H      -1.855783     -1.412328      3.740191
  H      -3.492228     -0.771304      3.433820
  H      -1.405000     -2.675794      0.173761
  H      -0.875173     -1.130359      0.817232
  H      -0.771570     -3.677324      2.514993
  H       0.061198     -2.153460      2.815070
  H       1.395844     -2.541220      0.690399
  H      -0.167092     -4.305946     -0.324948
  H       0.381418     -5.405242      0.942386
  H       1.868440     -5.931703     -0.824176
  H       1.915151     -4.279788     -1.437568
  H       3.583134     -3.590206      0.079832
  H       4.034917     -5.279144     -0.134444
  H       2.669941     -5.861551      1.920465
  H       3.996622     -4.764399      2.291579
  H       1.519685     -4.254362      3.192559
  H       2.566254     -2.925670      2.696027
  H      -5.510192     -3.031837      6.141250
  H      -5.668074     -2.127746      4.601431
  H      -7.057979     -2.281429      5.687247
  H      -8.054098     -4.435148      6.208451
  H      -6.528798     -5.329255      6.400897
  H      -7.758022     -5.885154      5.236055
  H      -8.585351     -3.363062      4.056120
  H      -8.011219     -4.651023      3.015460
  H      -7.224438     -1.692930      2.969870
  H      -6.195481     -2.902522      2.203941
  H      -7.747955     -1.718286      0.673687
  H      -9.728685     -1.596309      2.262143
  H     -10.014871     -3.307145      1.947242
  H     -10.330495     -0.934961      0.068104
  H     -11.408161     -2.305926      0.323805
  H     -10.525190     -2.868012     -1.791904
  H      -8.982247     -2.075013     -1.487673
  H      -9.861945     -4.686232     -0.150117
  H      -8.781124     -4.606757     -1.539340
  H      -6.986957     -3.690397     -0.281185
  H      -7.759779     -4.739270      0.912075
  H      -3.178322     -5.970209      7.832509
  H      -2.882142     -4.394729      7.071977
  H      -4.230339     -5.403529      6.515916
  H      -2.081244     -8.275022      5.265882
  H      -2.495440     -8.016482      6.964893
  H      -3.736527     -7.776928      5.711926
  H      -0.712062     -6.365466      7.328966
  H      -0.179354     -6.676426      5.683292
  H      -0.676631     -3.932817      6.960418
  H      -0.516399     -4.161795      5.204925
  H       1.727750     -5.125854      5.500061
  H       1.374774     -4.418464      8.456097
  H       1.526193     -6.056656      7.801992
  H       3.708331     -5.246838      8.710506
  H       3.810266     -5.571050      6.976087
  H       4.934660     -3.420673      7.483479
  H       3.478847     -2.812031      8.281805
  H       3.610414     -1.894605      5.978827
  H       3.739918     -3.525431      5.305691
  H       1.407448     -2.693736      5.089811
  H       1.324250     -2.402223      6.835031
  N      -3.137260     -2.898154      5.081508
  H      -2.218049     -2.908878      5.532016
  H      -3.660421     -2.073544      5.381882
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655499-RrYa/orca E -5893.529985264873
  N      -3.300778     -3.215028      2.071186
  C      -3.708027     -3.903418      0.833780
  C      -3.273845     -5.347301      0.881478
  N      -3.763286     -5.934500      2.144118
  C      -5.190095     -6.318745      2.067824
  C      -5.814666     -6.129660      3.434987
  N      -5.492609     -4.789426      3.951250
  Mo     -3.623476     -4.211952      3.777605
  N      -2.470519     -5.643128      4.494839
  C      -1.800192     -6.435263      3.453725
  C      -2.890589     -7.046759      2.589328
  H      -1.160321     -7.218373      3.880047
  H      -1.141426     -5.795638      2.843709
  H      -3.487464     -7.742475      3.193176
  H      -2.489996     -7.594793      1.720052
  H      -6.901018     -6.267544      3.345993
  H      -5.450496     -6.900714      4.138154
  H      -5.686170     -5.652553      1.350095
  H      -5.297987     -7.355096      1.706055
  H      -3.249083     -3.440968     -0.049074
  H      -4.801011     -3.827365      0.692549
  H      -2.176167     -5.393937      0.890324
  H      -3.640801     -5.920920      0.012374
  C      -3.575250     -1.078408      0.821929
  C      -2.665075     -1.875924      1.783124
  C      -2.496177     -0.995345      3.018537
  C      -1.277420     -2.110818      1.130277
  C      -0.267081     -2.834969      2.017363
  C       0.969114     -3.371747      1.286716
  C       0.668151     -4.526777      0.325000
  C       1.901799     -4.873653     -0.533267
  C       3.224116     -4.630680      0.223752
  C       3.032598     -4.852742      1.724634
  C       2.034888     -3.831717      2.306628
  C      -6.192840     -2.805813      5.295358
  C      -6.645638     -4.087692      4.598194
  C      -7.289943     -4.995421      5.661505
  C      -7.697656     -3.728719      3.513760
  C      -7.240974     -2.689845      2.487891
  C      -8.098170     -2.611809      1.214558
  C      -9.590476     -2.393344      1.489108
  C     -10.343446     -2.033744      0.191959
  C      -9.736118     -2.727186     -1.046907
  C      -9.093878     -4.060875     -0.661737
  C      -7.905127     -3.838120      0.293557
  C      -3.179979     -5.417360      6.886892
  C      -2.278470     -6.156354      5.890086
  C      -2.672540     -7.645245      5.967397
  C      -0.789589     -6.000050      6.295225
  C      -0.221146     -4.585898      6.174415
  C       1.303462     -4.496127      6.296357
  C       1.834920     -4.998572      7.645361
  C       3.360008     -4.882237      7.736031
  C       3.836007     -3.453108      7.462203
  C       3.306002     -2.941145      6.120258
  C       1.782312     -3.059902      6.046065
  H      -4.591826     -1.003460      1.234307
  H      -3.639353     -1.517814     -0.180706
  H      -3.175676     -0.062180      0.705058
  H      -2.054301     -0.041387      2.699628
  H      -1.835517     -1.435626      3.770096
  H      -3.467902     -0.779247      3.483498
  H      -1.417527     -2.670680      0.192499
  H      -0.875235     -1.128204      0.833898
  H      -0.767242     -3.683368      2.520241
  H       0.072423     -2.163944      2.823847
  H       1.392231     -2.543170      0.688946
  H      -0.185005     -4.292315     -0.329667
  H       0.364512     -5.403570      0.926512
  H       1.839810     -5.926584     -0.849830
  H       1.890202     -4.271889     -1.455332
  H       3.569304     -3.596946      0.057170
  H       4.013743     -5.285797     -0.172268
  H       2.658963     -5.877933      1.886964
  H       3.992708     -4.789378      2.257913
  H       1.523002     -4.275810      3.177328
  H       2.572617     -2.947831      2.685445
  H      -5.538004     -3.031202      6.146640
  H      -5.676214     -2.124839      4.603865
  H      -7.077451     -2.276992      5.675199
  H      -8.075173     -4.437983      6.190710
  H      -6.543290     -5.316438      6.401586
  H      -7.756606     -5.889757      5.228344
  H      -8.593287     -3.365501      4.042012
  H      -8.012780     -4.653510      3.005362
  H      -7.232411     -1.693993      2.959537
  H      -6.196786     -2.901418      2.199765
  H      -7.743943     -1.724132      0.660120
  H      -9.730917     -1.600554      2.241089
  H     -10.014875     -3.311946      1.927617
  H     -10.327333     -0.942676      0.044868
  H     -11.402258     -2.316432      0.296767
  H     -10.508411     -2.874196     -1.815950
  H      -8.967493     -2.080864     -1.502663
  H      -9.852829     -4.693863     -0.172457
  H      -8.764291     -4.611642     -1.555402
  H      -6.977577     -3.698729     -0.287012
  H      -7.757807     -4.745278      0.902808
  H      -3.137829     -5.939770      7.852150
  H      -2.881573     -4.377864      7.048188
  H      -4.224430     -5.420703      6.544192
  H      -2.085798     -8.284704      5.295641
  H      -2.501433     -8.006689      6.990652
  H      -3.739213     -7.773894      5.733632
  H      -0.699199     -6.362474      7.331059
  H      -0.177606     -6.684408      5.683508
  H      -0.672700     -3.929959      6.940003
  H      -0.503690     -4.177482      5.188410
  H       1.740200     -5.136997      5.504391
  H       1.372123     -4.397957      8.450648
  H       1.529629     -6.042818      7.814892
  H       3.705588     -5.218979      8.725617
  H       3.816567     -5.562880      6.995539
  H       4.935687     -3.405881      7.483438
  H       3.475915     -2.789999      8.268843
  H       3.615749     -1.897029      5.957541
  H       3.751838     -3.534343      5.301816
  H       1.418980     -2.709980      5.065777
  H       1.326624     -2.399625      6.807216
  N      -3.152147     -2.910162      5.112147
  H      -2.218574     -2.892893      5.532544
  H      -3.703532     -2.122870      5.458489
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655499-RrYa/orca E -5893.530098142232
  N      -3.291143     -3.216579      2.071144
  C      -3.706160     -3.898887      0.833599
  C      -3.276594     -5.343785      0.876378
  N      -3.766067     -5.932268      2.138247
  C      -5.195005     -6.308415      2.067251
  C      -5.812339     -6.115404      3.436970
  N      -5.485065     -4.774687      3.948902
  Mo     -3.612986     -4.211889      3.774829
  N      -2.462020     -5.649938      4.482924
  C      -1.800139     -6.441166      3.437430
  C      -2.897145     -7.048114      2.578586
  H      -1.159859     -7.227304      3.857856
  H      -1.142780     -5.802039      2.825030
  H      -3.494133     -7.741034      3.185610
  H      -2.503285     -7.598127      1.707389
  H      -6.899420     -6.250368      3.354306
  H      -5.447062     -6.886558      4.139431
  H      -5.690960     -5.641783      1.349879
  H      -5.309237     -7.345230      1.708599
  H      -3.251106     -3.433496     -0.049751
  H      -4.799667     -3.819315      0.697895
  H      -2.179035     -5.394050      0.883819
  H      -3.646179     -5.914286      0.006303
  C      -3.567678     -1.074089      0.834357
  C      -2.654029     -1.877365      1.787022
  C      -2.471729     -1.004659      3.025927
  C      -1.271115     -2.115854      1.124937
  C      -0.256146     -2.835539      2.009890
  C       0.975649     -3.379436      1.277263
  C       0.669091     -4.543540      0.328253
  C       1.898383     -4.900830     -0.532182
  C       3.224647     -4.649179      0.214833
  C       3.041736     -4.856057      1.718912
  C       2.046730     -3.829564      2.296062
  C      -6.182433     -2.782157      5.282262
  C      -6.636542     -4.068649      4.595056
  C      -7.276039     -4.968865      5.668000
  C      -7.692484     -3.717006      3.512236
  C      -7.236756     -2.689604      2.474441
  C      -8.103010     -2.616552      1.206904
  C      -9.590993     -2.381527      1.490958
  C     -10.351231     -2.027259      0.196508
  C      -9.758337     -2.735229     -1.040990
  C      -9.125949     -4.071925     -0.650191
  C      -7.928925     -3.853370      0.295877
  C      -3.173957     -5.458021      6.880690
  C      -2.267988     -6.175739      5.873534
  C      -2.650792     -7.668215      5.931147
  C      -0.779917     -6.012855      6.278609
  C      -0.227240     -4.591003      6.179591
  C       1.295763     -4.484904      6.306722
  C       1.830625     -4.999061      7.649948
  C       3.353853     -4.864687      7.745861
  C       3.812884     -3.426370      7.491997
  C       3.279488     -2.902849      6.155872
  C       1.757690     -3.039824      6.076314
  H      -4.581250     -0.996429      1.253543
  H      -3.639754     -1.511232     -0.169037
  H      -3.165889     -0.058727      0.716936
  H      -2.026721     -0.051501      2.708710
  H      -1.806415     -1.452804      3.768911
  H      -3.437282     -0.786461      3.501896
  H      -1.418504     -2.680327      0.191167
  H      -0.871046     -1.134772      0.820676
  H      -0.754187     -3.680269      2.521329
  H       0.088671     -2.160235      2.810550
  H       1.395880     -2.556778      0.669247
  H      -0.187015     -4.314993     -0.324701
  H       0.367087     -5.414027      0.939908
  H       1.834542     -5.957544     -0.835737
  H       1.882256     -4.310469     -1.461591
  H       3.567860     -3.616779      0.035790
  H       4.012812     -5.307231     -0.179374
  H       2.669313     -5.879692      1.893911
  H       4.004709     -4.787343      2.246432
  H       1.539295     -4.264969      3.173945
  H       2.585997     -2.941924      2.663888
  H      -5.539172     -3.004614      6.143425
  H      -5.655472     -2.110702      4.589099
  H      -7.066842     -2.244060      5.649317
  H      -8.063155     -4.410011      6.193064
  H      -6.526265     -5.278408      6.409972
  H      -7.739265     -5.869633      5.244657
  H      -8.583715     -3.344840      4.041794
  H      -8.014928     -4.645021      3.014603
  H      -7.218546     -1.690024      2.938169
  H      -6.195819     -2.909483      2.180790
  H      -7.744849     -1.737711      0.640938
  H      -9.718324     -1.580678      2.236809
  H     -10.020236     -3.292044      1.941686
  H     -10.328746     -0.937549      0.040013
  H     -11.411287     -2.301365      0.311679
  H     -10.536674     -2.880092     -1.804389
  H      -8.986483     -2.099389     -1.506121
  H      -9.887501     -4.694691     -0.151757
  H      -8.807099     -4.632205     -1.541902
  H      -7.003507     -3.729449     -0.291655
  H      -7.787155     -4.756885      0.911820
  H      -3.107321     -5.979883      7.845080
  H      -2.898420     -4.412077      7.039722
  H      -4.222690     -5.486068      6.551664
  H      -2.054943     -8.295975      5.255954
  H      -2.483464     -8.040158      6.951374
  H      -3.715111     -7.802225      5.689447
  H      -0.682305     -6.391942      7.307777
  H      -0.163936     -6.680825      5.652933
  H      -0.689155     -3.950802      6.952403
  H      -0.512880     -4.171406      5.199058
  H       1.742073     -5.109668      5.507095
  H       1.358206     -4.415432      8.462247
  H       1.538007     -6.049282      7.804593
  H       3.701672     -5.210447      8.731606
  H       3.820468     -5.529876      6.997497
  H       4.911903     -3.365975      7.516618
  H       3.443125     -2.778447      8.306689
  H       3.576545     -1.852823      6.007829
  H       3.734769     -3.479178      5.330469
  H       1.391709     -2.681669      5.099912
  H       1.291904     -2.395223      6.844952
  N      -3.143257     -2.918035      5.116759
  H      -2.196876     -2.874028      5.505193
  H      -3.713474     -2.165028      5.505959
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655499-RrYa/orca E -5893.530127011742
  N      -3.284739     -3.213601      2.077654
  C      -3.701234     -3.891651      0.837952
  C      -3.279388     -5.339032      0.880456
  N      -3.773991     -5.926516      2.140814
  C      -5.204616     -6.295152      2.068195
  C      -5.821338     -6.100753      3.437973
  N      -5.490921     -4.759418      3.947716
  Mo     -3.615241     -4.208011      3.778712
  N      -2.469730     -5.650788      4.486324
  C      -1.811805     -6.444175      3.440567
  C      -2.911406     -7.046791      2.581929
  H      -1.172964     -7.231931      3.860459
  H      -1.152693     -5.807959      2.827153
  H      -3.511523     -7.736232      3.189782
  H      -2.520263     -7.599983      1.711504
  H      -6.908505     -6.234351      3.355345
  H      -5.457315     -6.872542      4.140334
  H      -5.697358     -5.625258      1.351648
  H      -5.324194     -7.331016      1.708410
  H      -3.242681     -3.427533     -0.044228
  H      -4.794087     -3.806850      0.699976
  H      -2.182163     -5.394150      0.889759
  H      -3.649644     -5.907068      0.009074
  C      -3.557705     -1.068079      0.845201
  C      -2.646485     -1.873383      1.797867
  C      -2.466345     -1.003649      3.039077
  C      -1.260544     -2.109258      1.139880
  C      -0.245943     -2.826073      2.027764
  C       0.991902     -3.362676      1.299707
  C       0.696153     -4.526650      0.347022
  C       1.931426     -4.876039     -0.508197
  C       3.252634     -4.617286      0.245157
  C       3.064339     -4.828344      1.747950
  C       2.060593     -3.809034      2.322682
  C      -6.189891     -2.754828      5.262439
  C      -6.643397     -4.048851      4.588337
  C      -7.280566     -4.939400      5.670603
  C      -7.701079     -3.708205      3.503848
  C      -7.246532     -2.694648      2.452053
  C      -8.119582     -2.633595      1.188534
  C      -9.604413     -2.385891      1.478412
  C     -10.370597     -2.044138      0.184067
  C      -9.788283     -2.770549     -1.047666
  C      -9.162381     -4.106335     -0.643598
  C      -7.958923     -3.883984      0.293474
  C      -3.171750     -5.451865      6.887122
  C      -2.273568     -6.175483      5.877279
  C      -2.665409     -7.665463      5.937798
  C      -0.782901     -6.021341      6.274838
  C      -0.221847     -4.603142      6.169821
  C       1.302485     -4.506015      6.287865
  C       1.841039     -5.014980      7.631623
  C       3.365564     -4.889629      7.718830
  C       3.831961     -3.455790      7.453680
  C       3.295622     -2.937854      6.116525
  C       1.772566     -3.065410      6.045347
  H      -4.570896     -0.987805      1.264635
  H      -3.630889     -1.505613     -0.157981
  H      -3.153643     -0.053634      0.727406
  H      -2.021974     -0.049378      2.724097
  H      -1.800237     -1.452843      3.780630
  H      -3.431846     -0.787746      3.515684
  H      -1.403085     -2.673125      0.205093
  H      -0.862284     -1.126865      0.837483
  H      -0.742127     -3.673451      2.536600
  H       0.092504     -2.150216      2.830711
  H       1.410930     -2.536760      0.695347
  H      -0.157748     -4.301271     -0.309930
  H       0.395636     -5.399972      0.955257
  H       1.875038     -5.932841     -0.812926
  H       1.916274     -4.285100     -1.437240
  H       3.589913     -3.582329      0.069633
  H       4.046810     -5.269331     -0.146980
  H       2.697387     -5.854567      1.919427
  H       4.024566     -4.754929      2.279823
  H       1.551712     -4.249302      3.197281
  H       2.592677     -2.918984      2.695175
  H      -5.556012     -2.968107      6.133051
  H      -5.655196     -2.094337      4.564980
  H      -7.075314     -2.209254      5.615719
  H      -8.068193     -4.376830      6.190890
  H      -6.529164     -5.239947      6.414677
  H      -7.742452     -5.845198      5.256693
  H      -8.590088     -3.327652      4.031223
  H      -8.027364     -4.641131      3.018114
  H      -7.221936     -1.689801      2.903992
  H      -6.208043     -2.922083      2.155771
  H      -7.759586     -1.764798      0.608453
  H      -9.722402     -1.574470      2.214344
  H     -10.036317     -3.287643      1.943967
  H     -10.344007     -0.956614      0.013603
  H     -11.431253     -2.311651      0.308854
  H     -10.571342     -2.919656     -1.805411
  H      -9.014882     -2.145198     -1.524307
  H      -9.925294     -4.717999     -0.133618
  H      -8.851856     -4.679744     -1.529892
  H      -7.035529     -3.775149     -0.300195
  H      -7.820766     -4.780319      0.920670
  H      -3.095171     -5.966490      7.854775
  H      -2.896742     -4.404513      7.036300
  H      -4.223208     -5.484580      6.567501
  H      -2.073459     -8.298551      5.264060
  H      -2.500907     -8.036624      6.958784
  H      -3.730568     -7.792664      5.696211
  H      -0.681617     -6.400270      7.303684
  H      -0.174461     -6.693495      5.646173
  H      -0.675804     -3.957788      6.942985
  H      -0.510336     -4.184387      5.189714
  H       1.740454     -5.138674      5.489892
  H       1.376534     -4.423390      8.442689
  H       1.542607     -6.062335      7.794533
  H       3.716490     -5.231387      8.704884
  H       3.824242     -5.562410      6.972348
  H       4.931439     -3.401910      7.472910
  H       3.469964     -2.800398      8.265858
  H       3.598929     -1.890870      5.959854
  H       3.743288     -3.522765      5.293027
  H       1.403857     -2.711793      5.068167
  H       1.314821     -2.412319      6.811612
  N      -3.151448     -2.918256      5.129093
  H      -2.209969     -2.880962      5.529743
  H      -3.733270     -2.187239      5.542033
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655499-RrYa/orca E -5893.530174841731
  N      -3.279258     -3.198289      2.089521
  C      -3.690354     -3.872063      0.845501
  C      -3.267868     -5.319519      0.885219
  N      -3.763979     -5.911361      2.142875
  C      -5.193643     -6.282623      2.066151
  C      -5.812084     -6.095630      3.436117
  N      -5.488304     -4.753283      3.948398
  Mo     -3.613192     -4.198425      3.785769
  N      -2.465068     -5.639723      4.491864
  C      -1.803085     -6.427731      3.444332
  C      -2.899762     -7.031122      2.582304
  H      -1.161584     -7.214255      3.862412
  H      -1.145211     -5.787825      2.833392
  H      -3.499187     -7.723349      3.187608
  H      -2.506118     -7.581642      1.711328
  H      -6.898407     -6.235082      3.352582
  H      -5.444299     -6.867228      4.136597
  H      -5.686907     -5.609652      1.352710
  H      -5.310902     -7.316845      1.700829
  H      -3.226753     -3.405714     -0.032888
  H      -4.782430     -3.786424      0.701969
  H      -2.170600     -5.373316      0.896614
  H      -3.635334     -5.885712      0.011485
  C      -3.547461     -1.041798      0.873174
  C      -2.637302     -1.857953      1.817112
  C      -2.449697     -0.998305      3.064294
  C      -1.254334     -2.096221      1.153977
  C      -0.243664     -2.831501      2.031263
  C       0.984572     -3.375318      1.292594
  C       0.670138     -4.526359      0.330313
  C       1.896986     -4.882875     -0.534139
  C       3.224753     -4.647277      0.215325
  C       3.040981     -4.870339      1.716946
  C       2.052537     -3.844371      2.306165
  C      -6.203897     -2.749637      5.256898
  C      -6.647180     -4.048395      4.584480
  C      -7.281096     -4.942119      5.665663
  C      -7.703801     -3.715932      3.496703
  C      -7.253058     -2.700116      2.445524
  C      -8.124012     -2.643867      1.180411
  C      -9.610895     -2.405005      1.467318
  C     -10.376254     -2.066428      0.171619
  C      -9.786380     -2.787493     -1.059681
  C      -9.153972     -4.120343     -0.655955
  C      -7.954278     -3.892785      0.284757
  C      -3.168591     -5.446527      6.892852
  C      -2.269839     -6.168209      5.882021
  C      -2.662666     -7.658054      5.939447
  C      -0.779368     -6.015524      6.280242
  C      -0.218204     -4.596896      6.181577
  C       1.306293     -4.500648      6.298082
  C       1.845737     -5.012918      7.640243
  C       3.370422     -4.888424      7.726573
  C       3.836858     -3.453993      7.464696
  C       3.300174     -2.933198      6.128735
  C       1.776981     -3.059803      6.058172
  H      -4.557684     -0.956012      1.298642
  H      -3.629419     -1.474129     -0.131461
  H      -3.136565     -0.029767      0.757966
  H      -2.003910     -0.042962      2.754492
  H      -1.781591     -1.454911      3.799523
  H      -3.412530     -0.783132      3.546661
  H      -1.402422     -2.648105      0.212810
  H      -0.849424     -1.113340      0.862079
  H      -0.746682     -3.677989      2.534964
  H       0.105576     -2.166398      2.838520
  H       1.410598     -2.548684      0.694153
  H      -0.183975     -4.283943     -0.320378
  H       0.361475     -5.401683      0.931515
  H       1.826175     -5.936060     -0.848241
  H       1.884797     -4.283303     -1.457677
  H       3.573772     -3.614847      0.048012
  H       4.009140     -5.305049     -0.186849
  H       2.662269     -5.893576      1.880460
  H       4.004550     -4.813787      2.244823
  H       1.542458     -4.286717      3.178974
  H       2.597045     -2.964375      2.684655
  H      -5.580154     -2.955840      6.136531
  H      -5.663140     -2.091476      4.562137
  H      -7.094712     -2.204794      5.597615
  H      -8.073128     -4.384045      6.184178
  H      -6.529218     -5.237910      6.411139
  H      -7.736582     -5.850836      5.250978
  H      -8.596560     -3.340452      4.021384
  H      -8.023135     -4.650913      3.010585
  H      -7.234727     -1.695197      2.897636
  H      -6.212837     -2.921716      2.151167
  H      -7.767962     -1.772732      0.601385
  H      -9.735173     -1.594919      2.203729
  H     -10.038624     -3.309581      1.931210
  H     -10.356359     -0.978528      0.002626
  H     -11.435455     -2.340938      0.293552
  H     -10.566507     -2.939848     -1.819812
  H      -9.015386     -2.156857     -1.533253
  H      -9.914778     -4.737117     -0.148968
  H      -8.837910     -4.690731     -1.542239
  H      -7.029640     -3.778822     -0.306066
  H      -7.813425     -4.789174      0.911252
  H      -3.092274     -5.962865      7.859595
  H      -2.893388     -4.399551      7.044403
  H      -4.219725     -5.478634      6.572510
  H      -2.069468     -8.290699      5.266529
  H      -2.501067     -8.030695      6.960381
  H      -3.727356     -7.784005      5.695173
  H      -0.677933     -6.399684      7.307155
  H      -0.170640     -6.684374      5.648294
  H      -0.671041     -3.955040      6.958309
  H      -0.507982     -4.173406      5.203919
  H       1.743152     -5.131726      5.498240
  H       1.382197     -4.422959      8.453026
  H       1.546902     -6.060491      7.801178
  H       3.722118     -5.232865      8.711427
  H       3.828344     -5.559388      6.978001
  H       4.936346     -3.400115      7.483863
  H       3.475007     -2.800434      8.278403
  H       3.604062     -1.886135      5.973730
  H       3.747162     -3.516903      5.304011
  H       1.407862     -2.704513      5.081734
  H       1.319962     -2.407768      6.825731
  N      -3.161203     -2.913430      5.144102
  H      -2.220980     -2.870695      5.547084
  H      -3.746723     -2.183319      5.553189
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655499-RrYa/orca E -5893.530206793166
  N      -3.273551     -3.188290      2.099691
  C      -3.686285     -3.854675      0.852291
  C      -3.268726     -5.303982      0.886845
  N      -3.764983     -5.898672      2.143034
  C      -5.195063     -6.267735      2.065954
  C      -5.810245     -6.087041      3.438281
  N      -5.489012     -4.743888      3.950744
  Mo     -3.612820     -4.192006      3.791621
  N      -2.465146     -5.635923      4.492468
  C      -1.804086     -6.420335      3.441358
  C      -2.901881     -7.020730      2.578339
  H      -1.161793     -7.207852      3.856131
  H      -1.146713     -5.778994      2.831432
  H      -3.501503     -7.713951      3.182271
  H      -2.509689     -7.569645      1.705720
  H      -6.896178     -6.230899      3.357997
  H      -5.437033     -6.858516      4.135889
  H      -5.688821     -5.588882      1.358257
  H      -5.314749     -7.299397      1.694122
  H      -3.218973     -3.386915     -0.023493
  H      -4.777800     -3.763851      0.707353
  H      -2.171605     -5.360762      0.896650
  H      -3.638580     -5.866261      0.011615
  C      -3.535907     -1.024222      0.896837
  C      -2.626682     -1.848677      1.833574
  C      -2.430827     -0.998003      3.085804
  C      -1.246320     -2.089176      1.165862
  C      -0.235870     -2.831631      2.037514
  C       0.987067     -3.380099      1.293578
  C       0.665262     -4.532336      0.335144
  C       1.886944     -4.893735     -0.534624
  C       3.218878     -4.658635      0.207442
  C       3.042445     -4.878584      1.710388
  C       2.058809     -3.849868      2.302813
  C      -6.213375     -2.734492      5.244859
  C      -6.651499     -4.039877      4.581739
  C      -7.281568     -4.930295      5.667353
  C      -7.708394     -3.717562      3.491593
  C      -7.259720     -2.707102      2.434512
  C      -8.132547     -2.656950      1.170552
  C      -9.619438     -2.419164      1.458315
  C     -10.386386     -2.084837      0.162400
  C      -9.795428     -2.806713     -1.067886
  C      -9.161506     -4.138261     -0.662291
  C      -7.962226     -3.908448      0.278498
  C      -3.164883     -5.451998      6.895614
  C      -2.267430     -6.169593      5.880968
  C      -2.659846     -7.659834      5.933562
  C      -0.776848     -6.016775      6.277655
  C      -0.217945     -4.596636      6.186899
  C       1.306906     -4.500336      6.298648
  C       1.849692     -5.015865      7.638185
  C       3.374655     -4.892360      7.720957
  C       3.840683     -3.457388      7.461388
  C       3.301233     -2.933886      6.127572
  C       1.777784     -3.059265      6.060300
  H      -4.541520     -0.927969      1.330891
  H      -3.630902     -1.456718     -0.106626
  H      -3.115813     -0.016436      0.777547
  H      -1.982248     -0.042635      2.780077
  H      -1.761458     -1.462208      3.815336
  H      -3.390562     -0.781826      3.573537
  H      -1.397929     -2.635141      0.221781
  H      -0.838675     -1.106155      0.878239
  H      -0.741026     -3.675940      2.542423
  H       0.119697     -2.169122      2.844109
  H       1.412482     -2.555585      0.691834
  H      -0.191320     -4.289378     -0.312072
  H       0.357564     -5.405723      0.939600
  H       1.812427     -5.947677     -0.845303
  H       1.871245     -4.296877     -1.459861
  H       3.568438     -3.627032      0.036314
  H       4.000245     -5.318276     -0.197553
  H       2.662961     -5.900896      1.877900
  H       4.008857     -4.822673      2.233134
  H       1.552196     -4.289798      3.178880
  H       2.606690     -2.970282      2.677362
  H      -5.600423     -2.930692      6.134314
  H      -5.664548     -2.084754      4.548613
  H      -7.107221     -2.185324      5.570580
  H      -8.075454     -4.372727      6.183705
  H      -6.528022     -5.219816      6.413523
  H      -7.733657     -5.842610      5.256804
  H      -8.601986     -3.340607      4.013805
  H      -8.025947     -4.655692      3.010821
  H      -7.240682     -1.700075      2.881892
  H      -6.219924     -2.930016      2.139525
  H      -7.778488     -1.787388      0.587941
  H      -9.743981     -1.607229      2.192670
  H     -10.045652     -3.322934      1.925104
  H     -10.369436     -0.997214     -0.008624
  H     -11.444818     -2.361831      0.285390
  H     -10.575325     -2.961091     -1.827850
  H      -9.025390     -2.175590     -1.542340
  H      -9.921775     -4.755160     -0.154655
  H      -8.844756     -4.709615     -1.547697
  H      -7.036971     -3.796402     -0.311781
  H      -7.822081     -4.803414      0.907110
  H      -3.085852     -5.971372      7.860462
  H      -2.890134     -4.405404      7.050283
  H      -4.216357     -5.484169      6.576748
  H      -2.065654     -8.290243      5.259514
  H      -2.499516     -8.035644      6.953547
  H      -3.724252     -7.785035      5.687717
  H      -0.673065     -6.407815      7.301759
  H      -0.167576     -6.680129      5.640556
  H      -0.668501     -3.960487      6.969633
  H      -0.511841     -4.166664      5.213239
  H       1.741221     -5.129826      5.496188
  H       1.388684     -4.427475      8.453520
  H       1.550603     -6.063604      7.797725
  H       3.728813     -5.239379      8.704024
  H       3.830519     -5.561587      6.969600
  H       4.940208     -3.403511      7.478437
  H       3.480517     -2.805555      8.277207
  H       3.605628     -1.886834      5.973491
  H       3.745895     -3.516639      5.300938
  H       1.406774     -2.702492      5.085127
  H       1.322875     -2.407977      6.829678
  N      -3.167841     -2.913555      5.158417
  H      -2.226711     -2.863758      5.558423
  H      -3.751990     -2.176859      5.557559
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655499-RrYa/orca E -5893.530233630562
  N      -3.259461     -3.165963      2.121360
  C      -3.677107     -3.816456      0.867156
  C      -3.268356     -5.268876      0.888812
  N      -3.764435     -5.871307      2.141259
  C      -5.194964     -6.237797      2.062618
  C      -5.805369     -6.070257      3.438874
  N      -5.489722     -4.726166      3.953546
  Mo     -3.611889     -4.177331      3.804485
  N      -2.466453     -5.627703      4.493559
  C      -1.804474     -6.403641      3.435964
  C      -2.902309     -6.997359      2.567970
  H      -1.161970     -7.193610      3.845490
  H      -1.146661     -5.758500      2.830589
  H      -3.502360     -7.694685      3.166713
  H      -2.510700     -7.540564      1.691576
  H      -6.890457     -6.222405      3.363813
  H      -5.422093     -6.841939      4.130626
  H      -5.689898     -5.548032      1.366081
  H      -5.317860     -7.264348      1.677764
  H      -3.204929     -3.344372     -0.003739
  H      -4.767810     -3.716432      0.722023
  H      -2.171533     -5.331089      0.895075
  H      -3.643095     -5.821963      0.009849
  C      -3.505223     -0.981817      0.951240
  C      -2.599162     -1.829340      1.869050
  C      -2.381893     -1.000675      3.132588
  C      -1.226288     -2.076967      1.188934
  C      -0.217896     -2.838852      2.046248
  C       0.992371     -3.396601      1.289049
  C       0.651129     -4.544090      0.331765
  C       1.860914     -4.914949     -0.550647
  C       3.202061     -4.690946      0.177929
  C       3.039455     -4.912542      1.682185
  C       2.069791     -3.877715      2.286826
  C      -6.227267     -2.708041      5.223490
  C      -6.657902     -4.024258      4.576918
  C      -7.280629     -4.908470      5.670919
  C      -7.716056     -3.719920      3.483497
  C      -7.270984     -2.720716      2.414533
  C      -8.147292     -2.683012      1.152814
  C      -9.634216     -2.446811      1.441526
  C     -10.403698     -2.122239      0.144510
  C      -9.810270     -2.847114     -1.082763
  C      -9.173518     -4.175627     -0.671872
  C      -7.975621     -3.940449      0.269538
  C      -3.161795     -5.465938      6.900434
  C      -2.264117     -6.172068      5.878236
  C      -2.651676     -7.664058      5.918453
  C      -0.774015     -6.016081      6.273173
  C      -0.222350     -4.592063      6.198732
  C       1.302784     -4.492392      6.304088
  C       1.850959     -5.013251      7.639301
  C       3.376002     -4.888260      7.717798
  C       3.838790     -3.451347      7.463295
  C       3.294628     -2.923341      6.133154
  C       1.771111     -3.049865      6.069867
  H      -4.500298     -0.864053      1.403892
  H      -3.628649     -1.409192     -0.051284
  H      -3.064499      0.016615      0.827381
  H      -1.922450     -0.047271      2.836964
  H      -1.712885     -1.485266      3.849474
  H      -3.334136     -0.778389      3.631473
  H      -1.388671     -2.609004      0.238684
  H      -0.810053     -1.094840      0.910608
  H      -0.729198     -3.679550      2.550539
  H       0.152101     -2.185491      2.853736
  H       1.419456     -2.574463      0.685320
  H      -0.209417     -4.292640     -0.306921
  H       0.341723     -5.415848      0.937601
  H       1.774688     -5.968152     -0.860748
  H       1.840636     -4.317857     -1.475623
  H       3.557255     -3.661599      0.005035
  H       3.974379     -5.355432     -0.236379
  H       2.654209     -5.932338      1.851747
  H       4.011644     -4.864956      2.194948
  H       1.568462     -4.315741      3.166925
  H       2.627973     -3.003337      2.658323
  H      -5.625598     -2.887515      6.124061
  H      -5.671085     -2.070338      4.522088
  H      -7.124911     -2.154241      5.530788
  H      -8.077915     -4.352069      6.183443
  H      -6.524018     -5.186387      6.418245
  H      -7.726400     -5.827323      5.268064
  H      -8.610525     -3.339402      4.001610
  H      -8.031321     -4.663954      3.013422
  H      -7.249712     -1.709295      2.851746
  H      -6.232330     -2.947536      2.118266
  H      -7.796783     -1.817197      0.562512
  H      -9.759421     -1.630440      2.170838
  H     -10.057727     -3.348411      1.914811
  H     -10.392274     -1.035403     -0.031698
  H     -11.460677     -2.403808      0.269469
  H     -10.589528     -3.006410     -1.842366
  H      -9.042005     -2.215636     -1.559536
  H      -9.933020     -4.792217     -0.162758
  H      -8.854930     -4.749705     -1.554821
  H      -7.048648     -3.833043     -0.318989
  H      -7.837556     -4.831731      0.903781
  H      -3.076589     -5.991992      7.861067
  H      -2.891434     -4.419379      7.061835
  H      -4.213750     -5.500987      6.583935
  H      -2.054133     -8.286912      5.240405
  H      -2.492297     -8.047850      6.935598
  H      -3.715225     -7.790194      5.669600
  H      -0.665987     -6.420152      7.291789
  H      -0.161661     -6.667462      5.626846
  H      -0.671133     -3.968116      6.992153
  H      -0.523260     -4.150367      5.232346
  H       1.734930     -5.117645      5.497170
  H       1.392166     -4.429113      8.458887
  H       1.553456     -6.061976      7.795354
  H       3.733848     -5.239260      8.698100
  H       3.830631     -5.553315      6.962057
  H       4.938246     -3.395414      7.477452
  H       3.479837     -2.803623      8.282870
  H       3.597723     -1.875520      5.981862
  H       3.737325     -3.502717      5.303143
  H       1.397276     -2.690831      5.096612
  H       1.317565     -2.401238      6.842176
  N      -3.178405     -2.911145      5.186561
  H      -2.244505     -2.870978      5.604412
  H      -3.767002     -2.178680      5.587313
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655499-RrYa/orca E -5893.530257242921
  N      -3.261277     -3.171796      2.122154
  C      -3.680668     -3.822694      0.868789
  C      -3.271363     -5.274924      0.890285
  N      -3.767467     -5.876672      2.143110
  C      -5.197904     -6.243914      2.063611
  C      -5.808659     -6.076248      3.439644
  N      -5.494718     -4.731656      3.954002
  Mo     -3.617043     -4.180722      3.806582
  N      -2.471454     -5.630354      4.497120
  C      -1.808202     -6.407143      3.440594
  C      -2.904819     -7.001790      2.571668
  H      -1.166652     -7.197141      3.851549
  H      -1.149819     -5.762120      2.835805
  H      -3.505149     -7.699402      3.169882
  H      -2.511591     -7.544805      1.695906
  H      -6.893604     -6.229974      3.365750
  H      -5.423364     -6.846865      4.131553
  H      -5.692787     -5.553986      1.367203
  H      -5.320066     -7.270445      1.678577
  H      -3.210603     -3.350044     -0.002887
  H      -4.771727     -3.723704      0.725781
  H      -2.174584     -5.337236      0.896096
  H      -3.646787     -5.828105      0.011682
  C      -3.506775     -0.988124      0.951434
  C      -2.600237     -1.835733      1.868595
  C      -2.380752     -1.006546      3.131348
  C      -1.227706     -2.083220      1.187241
  C      -0.216119     -2.839118      2.046174
  C       0.995631     -3.394318      1.289573
  C       0.658103     -4.545814      0.335964
  C       1.868513     -4.913954     -0.546791
  C       3.209552     -4.682051      0.179524
  C       3.049701     -4.900287      1.684612
  C       2.076025     -3.868161      2.287604
  C      -6.229626     -2.717053      5.228739
  C      -6.662444     -4.030436      4.578216
  C      -7.286968     -4.916455      5.669840
  C      -7.719465     -3.721884      3.484721
  C      -7.270958     -2.721290      2.418398
  C      -8.145231     -2.678560      1.155598
  C      -9.632333     -2.440851      1.441995
  C     -10.398469     -2.111546      0.144116
  C      -9.802948     -2.833278     -1.083992
  C      -9.169183     -4.164095     -0.675900
  C      -7.973646     -3.933956      0.269850
  C      -3.163852     -5.465785      6.905226
  C      -2.267231     -6.172520      5.882216
  C      -2.653807     -7.664572      5.924300
  C      -0.776432     -6.015595      6.274984
  C      -0.223945     -4.592104      6.194792
  C       1.301358     -4.493079      6.298991
  C       1.849617     -5.007093      7.636873
  C       3.374762     -4.882898      7.714356
  C       3.838673     -3.447789      7.451751
  C       3.294365     -2.926479      6.119059
  C       1.770701     -3.052185      6.056825
  H      -4.500448     -0.866764      1.406444
  H      -3.634308     -1.417630     -0.049743
  H      -3.063880      0.008943      0.824014
  H      -1.917869     -0.054977      2.835044
  H      -1.713908     -1.493036      3.848961
  H      -3.332415     -0.780584      3.629516
  H      -1.390333     -2.619118      0.239204
  H      -0.813915     -1.101243      0.904807
  H      -0.724516     -3.679816      2.553418
  H       0.152019     -2.181916      2.851337
  H       1.418676     -2.572186      0.682960
  H      -0.204353     -4.299888     -0.302415
  H       0.353342     -5.417211      0.944659
  H       1.786585     -5.968474     -0.853630
  H       1.844507     -4.319657     -1.473488
  H       3.559976     -3.651605      0.003387
  H       3.984265     -5.344338     -0.233832
  H       2.669177     -5.921351      1.857219
  H       4.022253     -4.846968      2.196121
  H       1.577353     -4.306323      3.169141
  H       2.630725     -2.990423      2.656387
  H      -5.626081     -2.901511      6.126995
  H      -5.673360     -2.078029      4.528441
  H      -7.125666     -2.162727      5.539732
  H      -8.084424     -4.360758      6.182862
  H      -6.531270     -5.196644      6.417281
  H      -7.732931     -5.834070      5.264311
  H      -8.613569     -3.340703      4.002946
  H      -8.036035     -4.664438      3.012347
  H      -7.247319     -1.710835      2.857684
  H      -6.232708     -2.950674      2.122591
  H      -7.792252     -1.811737      0.568183
  H      -9.757762     -1.626292      2.173280
  H     -10.058187     -3.343209      1.911794
  H     -10.385472     -1.024186     -0.028752
  H     -11.456018     -2.392500      0.265693
  H     -10.580557     -2.989097     -1.846019
  H      -9.032587     -2.201362     -1.556806
  H      -9.931062     -4.781263     -0.171040
  H      -8.848906     -4.735519     -1.559970
  H      -7.044390     -3.827134     -0.315229
  H      -7.839737     -4.827101      0.902557
  H      -3.078831     -5.992437      7.865552
  H      -2.892353     -4.419603      7.066680
  H      -4.216195     -5.499292      6.589399
  H      -2.057218     -8.287465      5.245409
  H      -2.492204     -8.047512      6.941401
  H      -3.717745     -7.791567      5.677494
  H      -0.667611     -6.415761      7.295068
  H      -0.164980     -6.669691      5.630463
  H      -0.671647     -3.965096      6.986404
  H      -0.525071     -4.153837      5.226864
  H       1.732701     -5.123093      5.495351
  H       1.391548     -4.418011      8.453350
  H       1.551294     -6.054709      7.798647
  H       3.732405     -5.228621      8.696610
  H       3.828721     -5.552523      6.962234
  H       4.938189     -3.392739      7.464980
  H       3.480646     -2.795312      8.267982
  H       3.598113     -1.879653      5.962209
  H       3.736303     -3.510570      5.291938
  H       1.397073     -2.697918      5.081736
  H       1.317814     -2.399052      6.825758
  N      -3.186252     -2.911845      5.186944
  H      -2.252468     -2.868901      5.604626
  H      -3.775705     -2.178211      5.584312
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655499-RrYa/orca E -5893.530277262963
  N      -3.256532     -3.165369      2.128588
  C      -3.679163     -3.811195      0.873932
  C      -3.269935     -5.263551      0.889413
  N      -3.767229     -5.869004      2.140016
  C      -5.197274     -6.237092      2.056947
  C      -5.809223     -6.075019      3.432973
  N      -5.499187     -4.731446      3.951991
  Mo     -3.621555     -4.176537      3.810478
  N      -2.476526     -5.627289      4.499162
  C      -1.810712     -6.401541      3.441854
  C      -2.904497     -6.994184      2.568404
  H      -1.171355     -7.193462      3.852391
  H      -1.150891     -5.754350      2.841142
  H      -3.505994     -7.694168      3.162766
  H      -2.507840     -7.533916      1.692182
  H      -6.893830     -6.231316      3.359712
  H      -5.420744     -6.846381      4.122430
  H      -5.691600     -5.543992      1.363350
  H      -5.317907     -7.262008      1.667361
  H      -3.212183     -3.334057      0.003105
  H      -4.770589     -3.712503      0.734564
  H      -2.173252     -5.326737      0.895000
  H      -3.646254     -5.813112      0.008940
  C      -3.492088     -0.975796      0.967659
  C      -2.588146     -1.832511      1.878597
  C      -2.358391     -1.009911      3.143767
  C      -1.218343     -2.084523      1.192557
  C      -0.206747     -2.842679      2.049672
  C       1.003087     -3.399369      1.291272
  C       0.662810     -4.549366      0.336903
  C       1.871812     -4.918139     -0.547641
  C       3.214017     -4.688515      0.177254
  C       3.055760     -4.908286      1.682360
  C       2.083717     -3.875828      2.287753
  C      -6.238769     -2.721633      5.230981
  C      -6.668328     -4.034185      4.577199
  C      -7.291248     -4.923123      5.667658
  C      -7.726355     -3.726985      3.483906
  C      -7.278724     -2.726545      2.416938
  C      -8.153786     -2.684042      1.154768
  C      -9.640812     -2.446012      1.440977
  C     -10.406490     -2.117433      0.142471
  C      -9.809404     -2.838367     -1.085315
  C      -9.176361     -4.169585     -0.677356
  C      -7.982531     -3.940456      0.270968
  C      -3.166286     -5.463391      6.907824
  C      -2.270492     -6.169627      5.883386
  C      -2.656547     -7.661634      5.925101
  C      -0.778981     -6.012335      6.274719
  C      -0.224663     -4.589714      6.188233
  C       1.300746     -4.492474      6.293825
  C       1.845962     -4.998059      7.636244
  C       3.371114     -4.875800      7.715861
  C       3.837888     -3.443334      7.443925
  C       3.296661     -2.930234      6.106836
  C       1.772864     -3.054022      6.042443
  H      -4.481868     -0.844803      1.428675
  H      -3.630694     -1.403901     -0.032798
  H      -3.040249      0.016990      0.837685
  H      -1.884003     -0.063084      2.850328
  H      -1.697341     -1.507277      3.859300
  H      -3.306917     -0.773984      3.643065
  H      -1.385435     -2.620329      0.245277
  H      -0.802273     -1.103930      0.908817
  H      -0.716777     -3.682011      2.557687
  H       0.163502     -2.186211      2.854378
  H       1.426557     -2.577326      0.684767
  H      -0.200186     -4.301796     -0.300179
  H       0.357931     -5.421102      0.945070
  H       1.788416     -5.972386     -0.855126
  H       1.847375     -4.323023     -1.473807
  H       3.565358     -3.658237      0.001817
  H       3.987424     -5.351338     -0.237690
  H       2.674204     -5.929150      1.853909
  H       4.028950     -4.856649      2.192809
  H       1.584972     -4.315052      3.168757
  H       2.639655     -2.999305      2.657554
  H      -5.630553     -2.909078      6.125405
  H      -5.686410     -2.079062      4.530708
  H      -7.134971     -2.170603      5.547119
  H      -8.090620     -4.370470      6.180945
  H      -6.535097     -5.202079      6.415190
  H      -7.734416     -5.841495      5.260741
  H      -8.620574     -3.346518      4.002440
  H      -8.041869     -4.670438      3.012170
  H      -7.253513     -1.715880      2.855585
  H      -6.241240     -2.957689      2.119829
  H      -7.800835     -1.817766      0.566482
  H      -9.766267     -1.631034      2.171758
  H     -10.066736     -3.348278      1.911023
  H     -10.394427     -1.030040     -0.030313
  H     -11.463812     -2.399665      0.263178
  H     -10.586099     -2.993807     -1.848371
  H      -9.038342     -2.206243     -1.556714
  H      -9.939275     -4.786965     -0.174313
  H      -8.854595     -4.740136     -1.561461
  H      -7.051404     -3.836072     -0.311612
  H      -7.852052     -4.832931      0.905555
  H      -3.083948     -5.993297      7.866571
  H      -2.891739     -4.418460      7.072400
  H      -4.218768     -5.492274      6.591357
  H      -2.061499     -8.283756      5.244135
  H      -2.492415     -8.045329      6.941503
  H      -3.721013     -7.788762      5.680525
  H      -0.670238     -6.407730      7.296684
  H      -0.168574     -6.670040      5.632836
  H      -0.671793     -3.958865      6.977131
  H      -0.524389     -4.155179      5.218176
  H       1.732205     -5.128955      5.495351
  H       1.387357     -4.402386      8.447677
  H       1.545555     -6.044033      7.804564
  H       3.726065     -5.214911      8.701396
  H       3.825475     -5.551509      6.969416
  H       4.937481     -3.390066      7.458391
  H       3.479616     -2.784623      8.255070
  H       3.602164     -1.884869      5.943669
  H       3.739157     -3.520516      5.284395
  H       1.401933     -2.705480      5.064245
  H       1.319513     -2.394868      6.806022
  N      -3.196359     -2.908454      5.193054
  H      -2.263848     -2.863609      5.613130
  H      -3.788376     -2.176074      5.588705
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655499-RrYa/orca E -5893.530284920728
  N      -3.255475     -3.165928      2.133715
  C      -3.681101     -3.809488      0.878908
  C      -3.269578     -5.261253      0.890459
  N      -3.766582     -5.869382      2.139854
  C      -5.195858     -6.239930      2.054932
  C      -5.808701     -6.081983      3.430855
  N      -5.502330     -4.738862      3.953040
  Mo     -3.625754     -4.178378      3.814405
  N      -2.479530     -5.628049      4.502381
  C      -1.811225     -6.400356      3.444873
  C      -2.902408     -6.993268      2.568737
  H      -1.172312     -7.192524      3.855584
  H      -1.151135     -5.751220      2.846710
  H      -3.503804     -7.695128      3.160999
  H      -2.502861     -7.530950      1.692538
  H      -6.892943     -6.240679      3.357785
  H      -5.417902     -6.853576      4.118849
  H      -5.690790     -5.545924      1.362696
  H      -5.314125     -7.264196      1.662969
  H      -3.218520     -3.328772      0.007797
  H      -4.773224     -3.713095      0.743412
  H      -2.172854     -5.323380      0.895679
  H      -3.645898     -5.809299      0.009026
  C      -3.487473     -0.972092      0.980625
  C      -2.582793     -1.835360      1.884522
  C      -2.342671     -1.017326      3.150764
  C      -1.216871     -2.090710      1.191395
  C      -0.203010     -2.849396      2.045430
  C       1.003908     -3.408400      1.284205
  C       0.660336     -4.559644      0.332449
  C       1.866732     -4.930266     -0.554897
  C       3.211070     -4.700158      0.165863
  C       3.057018     -4.917667      1.671756
  C       2.086931     -3.884056      2.278437
  C      -6.247694     -2.736044      5.240692
  C      -6.673327     -4.045831      4.579144
  C      -7.298113     -4.940784      5.663903
  C      -7.729242     -3.734534      3.484743
  C      -7.279603     -2.728220      2.424126
  C      -8.150935     -2.679502      1.159530
  C      -9.639106     -2.444339      1.441969
  C     -10.400367     -2.109103      0.142480
  C      -9.797264     -2.821256     -1.087445
  C      -9.164851     -4.154719     -0.685773
  C      -7.975756     -3.931119      0.269860
  C      -3.168106     -5.463907      6.910942
  C      -2.271287     -6.168836      5.886450
  C      -2.653540     -7.661751      5.929296
  C      -0.779946     -6.007255      6.276886
  C      -0.228714     -4.583650      6.186176
  C       1.296525     -4.483250      6.292228
  C       1.841912     -4.984147      7.636373
  C       3.366732     -4.858799      7.716768
  C       3.831128     -3.426286      7.441030
  C       3.289635     -2.917663      6.102384
  C       1.766126     -3.044630      6.037247
  H      -4.473834     -0.836480      1.447669
  H      -3.634877     -1.397613     -0.019710
  H      -3.031021      0.018467      0.849601
  H      -1.861586     -0.073723      2.857842
  H      -1.683222     -1.521625      3.862927
  H      -3.287544     -0.774645      3.653669
  H      -1.389605     -2.627526      0.245753
  H      -0.800347     -1.111271      0.904505
  H      -0.712915     -3.686985      2.556431
  H       0.170567     -2.192363      2.848051
  H       1.426165     -2.587574      0.675186
  H      -0.204321     -4.312776     -0.302588
  H       0.356918     -5.430450      0.942691
  H       1.782080     -5.984944     -0.860548
  H       1.839964     -4.336498     -1.481857
  H       3.562347     -3.670299     -0.012110
  H       3.982982     -5.363976     -0.250255
  H       2.675538     -5.938149      1.845735
  H       4.031640     -4.865657      2.179398
  H       1.590100     -4.322142      3.161117
  H       2.644101     -3.007355      2.645915
  H      -5.638051     -2.928246      6.133060
  H      -5.696902     -2.088105      4.544064
  H      -7.145027     -2.189025      5.560207
  H      -8.099991     -4.391925      6.177300
  H      -6.543678     -5.221702      6.412448
  H      -7.738521     -5.858173      5.251705
  H      -8.625110     -3.357561      4.002964
  H      -8.042371     -4.676168      3.007915
  H      -7.255811     -1.719879      2.868103
  H      -6.241308     -2.957647      2.128430
  H      -7.796852     -1.809773      0.577058
  H      -9.767918     -1.633654      2.176904
  H     -10.065805     -3.349729      1.905283
  H     -10.389498     -1.020645     -0.023525
  H     -11.457637     -2.393963      0.257246
  H     -10.570493     -2.972268     -1.854893
  H      -9.024676     -2.185352     -1.551179
  H      -9.929580     -4.776162     -0.190570
  H      -8.838456     -4.718769     -1.572331
  H      -7.041432     -3.824044     -0.307133
  H      -7.849065     -4.826802      0.900632
  H      -3.087138     -5.995085      7.869091
  H      -2.893299     -4.419204      7.077159
  H      -4.220373     -5.491790      6.593764
  H      -2.058622     -8.282568      5.247029
  H      -2.486099     -8.044860      6.945384
  H      -3.718213     -7.791622      5.687044
  H      -0.670199     -6.398890      7.300178
  H      -0.168552     -6.665885      5.636936
  H      -0.677019     -3.951751      6.973616
  H      -0.529356     -4.151921      5.215189
  H       1.729537     -5.121244      5.495801
  H       1.381531     -4.387116      8.445824
  H       1.543334     -6.030224      7.807152
  H       3.721482     -5.194334      8.703590
  H       3.822872     -5.535845      6.972624
  H       4.930615     -3.371090      7.455770
  H       3.471380     -2.766007      8.250254
  H       3.593071     -1.872068      5.936882
  H       3.733792     -3.509038      5.281610
  H       1.395321     -2.699042      5.057991
  H       1.310987     -2.384359      6.798836
  N      -3.203633     -2.909002      5.196517
  H      -2.272972     -2.865069      5.620800
  H      -3.798140     -2.178831      5.592576
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655499-RrYa/orca E -5893.530289685620
  N      -3.252384     -3.159053      2.138374
  C      -3.679202     -3.799820      0.882426
  C      -3.266839     -5.251490      0.890501
  N      -3.764514     -5.862421      2.138288
  C      -5.193316     -6.234294      2.051470
  C      -5.807177     -6.080492      3.427326
  N      -5.502920     -4.738088      3.952824
  Mo     -3.627094     -4.174513      3.816445
  N      -2.480359     -5.623895      4.503613
  C      -1.810378     -6.393828      3.445340
  C      -2.899912     -6.986040      2.566839
  H      -1.171371     -7.186371      3.855219
  H      -1.150035     -5.742887      2.849449
  H      -3.501559     -7.689055      3.157459
  H      -2.498665     -7.522386      1.690560
  H      -6.891141     -6.240339      3.353246
  H      -5.415861     -6.853198      4.113799
  H      -5.688419     -5.539220      1.360406
  H      -5.310091     -7.257834      1.657093
  H      -3.218685     -3.316199      0.011889
  H      -4.771586     -3.704260      0.748471
  H      -2.170099     -5.313147      0.896230
  H      -3.642466     -5.797861      0.007720
  C      -3.480152     -0.961066      0.992691
  C      -2.576198     -1.830082      1.891642
  C      -2.329875     -1.016669      3.159776
  C      -1.212515     -2.087950      1.194581
  C      -0.199067     -2.850478      2.045657
  C       1.004833     -3.412551      1.282118
  C       0.656354     -4.561505      0.329374
  C       1.860502     -4.934906     -0.559872
  C       3.206437     -4.710067      0.159589
  C       3.053551     -4.928865      1.665406
  C       2.087473     -3.892924      2.274494
  C      -6.253279     -2.737750      5.242232
  C      -6.675554     -4.047836      4.578948
  C      -7.299632     -4.944879      5.662549
  C      -7.731377     -3.737383      3.483987
  C      -7.281846     -2.731897      2.422658
  C      -8.152751     -2.685185      1.157591
  C      -9.640885     -2.448700      1.439135
  C     -10.401512     -2.115338      0.138753
  C      -9.797633     -2.829049     -1.089825
  C      -9.166582     -4.162580     -0.686174
  C      -7.978296     -3.938849      0.270471
  C      -3.169285     -5.462077      6.912118
  C      -2.272132     -6.165736      5.887099
  C      -2.654104     -7.658788      5.928584
  C      -0.780864     -6.004254      6.277826
  C      -0.229069     -4.580946      6.186023
  C       1.296234     -4.481312      6.292173
  C       1.841147     -4.982332      7.636489
  C       3.365974     -4.857634      7.717228
  C       3.831056     -3.425373      7.441453
  C       3.290192     -2.916671      6.102602
  C       1.766648     -3.042996      6.037051
  H      -4.464926     -0.823928      1.462534
  H      -3.631519     -1.382911     -0.008635
  H      -3.020982      0.028504      0.863653
  H      -1.844619     -0.074703      2.868409
  H      -1.671279     -1.525950      3.869246
  H      -3.272406     -0.770325      3.665213
  H      -1.388713     -2.623231      0.248720
  H      -0.794318     -1.109150      0.908043
  H      -0.710792     -3.686698      2.557104
  H       0.177945     -2.195331      2.848167
  H       1.428952     -2.592413      0.673463
  H      -0.208262     -4.311047     -0.304324
  H       0.350877     -5.432177      0.938779
  H       1.772051     -5.988889     -0.866811
  H       1.834617     -4.339832     -1.486017
  H       3.560865     -3.681156     -0.017594
  H       3.975688     -5.375871     -0.258285
  H       2.668977     -5.948310      1.838654
  H       4.028946     -4.880613      2.171917
  H       1.590121     -4.330567      3.157100
  H       2.647760     -3.018491      2.642639
  H      -5.643614     -2.929529      6.134754
  H      -5.703407     -2.087811      4.546841
  H      -7.152138     -2.193178      5.561385
  H      -8.102677     -4.397689      6.175894
  H      -6.545112     -5.224955      6.411334
  H      -7.738397     -5.862776      5.249745
  H      -8.627452     -3.360304      4.001786
  H      -8.044152     -4.679480      3.007988
  H      -7.258632     -1.723134      2.865660
  H      -6.243305     -2.961140      2.127655
  H      -7.798027     -1.816834      0.573502
  H      -9.769614     -1.636702      2.172628
  H     -10.068173     -3.353095      1.903860
  H     -10.390662     -1.027111     -0.028771
  H     -11.458811     -2.400154      0.253292
  H     -10.570135     -2.980170     -1.857978
  H      -9.024026     -2.194173     -1.553253
  H      -9.932264     -4.782956     -0.191113
  H      -8.839731     -4.727732     -1.571848
  H      -7.043105     -3.834406     -0.305585
  H      -7.853755     -4.833320      0.903296
  H      -3.090221     -5.995310      7.869296
  H      -2.893120     -4.418141      7.081232
  H      -4.221247     -5.487878      6.593996
  H      -2.059800     -8.278903      5.245167
  H      -2.485708     -8.042988      6.944113
  H      -3.718967     -7.788520      5.687079
  H      -0.671329     -6.394865      7.301514
  H      -0.169888     -6.663832      5.638488
  H      -0.676940     -3.948369      6.973232
  H      -0.529800     -4.149235      5.215101
  H       1.728969     -5.119704      5.495911
  H       1.380728     -4.385094      8.445767
  H       1.542081     -6.028274      7.807187
  H       3.720384     -5.193238      8.704146
  H       3.821938     -5.534974      6.973246
  H       4.930561     -3.370659      7.456557
  H       3.471349     -2.764861      8.250506
  H       3.594106     -1.871225      5.937079
  H       3.734361     -3.508286      5.282007
  H       1.396205     -2.697189      5.057749
  H       1.311636     -2.382438      6.798484
  N      -3.209109     -2.906018      5.200394
  H      -2.278957     -2.859548      5.625499
  H      -3.805016     -2.175741      5.594276
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655499-RrYa/orca E -5893.530292938430
  N      -3.250536     -3.157750      2.138027
  C      -3.678597     -3.798158      0.882175
  C      -3.265486     -5.249642      0.889289
  N      -3.763425     -5.861234      2.136620
  C      -5.191915     -6.233970      2.049351
  C      -5.806519     -6.081360      3.424980
  N      -5.502371     -4.739524      3.952121
  Mo     -3.627351     -4.173996      3.815199
  N      -2.480398     -5.622584      4.502905
  C      -1.809697     -6.391862      3.444733
  C      -2.898603     -6.984340      2.565707
  H      -1.170254     -7.184099      3.854587
  H      -1.149273     -5.740428      2.849438
  H      -3.500263     -7.687230      3.156455
  H      -2.496853     -7.521095      1.689891
  H      -6.890472     -6.240761      3.349528
  H      -5.416373     -6.854973      4.111058
  H      -5.687244     -5.539501      1.357856
  H      -5.307830     -7.257628      1.654914
  H      -3.220469     -3.313330      0.011081
  H      -4.771286     -3.703752      0.749854
  H      -2.168730     -5.310817      0.895404
  H      -3.640471     -5.795875      0.006152
  C      -3.477751     -0.959842      0.992877
  C      -2.573710     -1.829532      1.891103
  C      -2.326072     -1.016581      3.159399
  C      -1.210691     -2.088436      1.192993
  C      -0.197204     -2.851050      2.043863
  C       1.005838     -3.414958      1.280484
  C       0.655802     -4.563536      0.327913
  C       1.859561     -4.938984     -0.560979
  C       3.205676     -4.716346      0.158837
  C       3.052075     -4.934407      1.664656
  C       2.087586     -3.896707      2.273156
  C      -6.254886     -2.741744      5.245731
  C      -6.675384     -4.051222      4.579842
  C      -7.298748     -4.950820      5.661668
  C      -7.731555     -3.739412      3.485519
  C      -7.283407     -2.731175      2.426323
  C      -8.153290     -2.684435      1.160493
  C      -9.641911     -2.450183      1.441448
  C     -10.402306     -2.116148      0.141111
  C      -9.796336     -2.826893     -1.088081
  C      -9.164179     -4.160410     -0.686084
  C      -7.976897     -3.936907      0.271871
  C      -3.170997     -5.460650      6.910557
  C      -2.272705     -6.164005      5.886498
  C      -2.654139     -7.657302      5.927942
  C      -0.781906     -6.001831      6.278370
  C      -0.230377     -4.578531      6.185670
  C       1.294870     -4.478593      6.292262
  C       1.839593     -4.980592      7.636286
  C       3.364351     -4.855488      7.717426
  C       3.829094     -3.422893      7.442947
  C       3.288494     -2.913319      6.104332
  C       1.765018     -3.039989      6.038401
  H      -4.463233     -0.825497      1.461939
  H      -3.627219     -1.379745     -0.009592
  H      -3.020107      0.030746      0.866462
  H      -1.839675     -0.075243      2.867839
  H      -1.667596     -1.526236      3.868808
  H      -3.268024     -0.768695      3.665087
  H      -1.387835     -2.624529      0.247795
  H      -0.792512     -1.109996      0.905236
  H      -0.709372     -3.686325      2.556436
  H       0.180836     -2.195623      2.845653
  H       1.431258     -2.595608      0.671686
  H      -0.208220     -4.311714     -0.306069
  H       0.348701     -5.433687      0.937236
  H       1.769366     -5.992774     -0.868027
  H       1.834987     -4.343840     -1.487111
  H       3.561988     -3.688135     -0.018569
  H       3.973882     -5.383576     -0.258690
  H       2.665806     -5.953142      1.838272
  H       4.027442     -4.887597      2.171349
  H       1.589361     -4.333111      3.155866
  H       2.649143     -3.023030      2.641163
  H      -5.644466     -2.933595      6.137760
  H      -5.706810     -2.088986      4.551645
  H      -7.154970     -2.199913      5.566045
  H      -8.102069     -4.404932      6.175968
  H      -6.543977     -5.231502      6.409966
  H      -7.737014     -5.868399      5.247684
  H      -8.628016     -3.364397      4.004152
  H      -8.043405     -4.680919      3.007808
  H      -7.263285     -1.723151      2.871160
  H      -6.243893     -2.956901      2.132147
  H      -7.799251     -1.815037      0.577603
  H      -9.772187     -1.639307      2.175909
  H     -10.068272     -3.355691      1.904838
  H     -10.393280     -1.027654     -0.024791
  H     -11.459182     -2.402954      0.254525
  H     -10.567787     -2.977343     -1.857411
  H      -9.022847     -2.190344     -1.549384
  H      -9.929566     -4.782514     -0.192748
  H      -8.835956     -4.723696     -1.572426
  H      -7.041425     -3.830951     -0.303422
  H      -7.852054     -4.831978      0.903684
  H      -3.092845     -5.993679      7.867940
  H      -2.895070     -4.416706      7.080255
  H      -4.222599     -5.486864      6.591495
  H      -2.059869     -8.277238      5.244342
  H      -2.485335     -8.041594      6.943373
  H      -3.719010     -7.787322      5.686657
  H      -0.672967     -6.391324      7.302520
  H      -0.170513     -6.662076      5.640146
  H      -0.678625     -3.945430      6.972294
  H      -0.531139     -4.147156      5.214621
  H       1.727916     -5.116233      5.495567
  H       1.378681     -4.384349      8.445998
  H       1.540881     -6.026799      7.805935
  H       3.718755     -5.191858      8.704083
  H       3.820599     -5.532117      6.972981
  H       4.928578     -3.367917      7.458498
  H       3.469002     -2.763118      8.252415
  H       3.592192     -1.867683      5.939657
  H       3.733064     -3.504149      5.283404
  H       1.394541     -2.693418      5.059390
  H       1.309741     -2.380201      6.800334
  N      -3.210197     -2.904490      5.198458
  H      -2.280301     -2.857104      5.624061
  H      -3.806106     -2.173166      5.590419
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655499-RrYa/orca E -5893.530293742964
  N      -3.249205     -3.156998      2.140720
  C      -3.678575     -3.795965      0.884473
  C      -3.265764     -5.247554      0.890046
  N      -3.763750     -5.860035      2.136881
  C      -5.191999     -6.233289      2.049109
  C      -5.806878     -6.082142      3.424773
  N      -5.503403     -4.740394      3.952716
  Mo     -3.628762     -4.173973      3.816591
  N      -2.481591     -5.622357      4.503756
  C      -1.810202     -6.390502      3.445224
  C      -2.898692     -6.982994      2.565653
  H      -1.170112     -7.182439      3.854687
  H      -1.149906     -5.738498      2.850399
  H      -3.500219     -7.686113      3.156284
  H      -2.496764     -7.519694      1.689897
  H      -6.890700     -6.242163      3.348668
  H      -5.416692     -6.856064      4.110433
  H      -5.687624     -5.538571      1.358065
  H      -5.307564     -7.256674      1.653788
  H      -3.221581     -3.310213      0.013319
  H      -4.771418     -3.701489      0.753303
  H      -2.169028     -5.308884      0.896047
  H      -3.640752     -5.793013      0.006452
  C      -3.475350     -0.957246      0.998952
  C      -2.571150     -1.829311      1.894644
  C      -2.320549     -1.018759      3.163888
  C      -1.209401     -2.088947      1.194426
  C      -0.194871     -2.851635      2.043960
  C       1.006735     -3.416744      1.279281
  C       0.654889     -4.565987      0.328247
  C       1.857251     -4.942914     -0.561915
  C       3.204433     -4.720236      0.155868
  C       3.052807     -4.936761      1.662091
  C       2.089652     -3.898048      2.270905
  C      -6.257863     -2.743642      5.246847
  C      -6.677224     -4.053238      4.580380
  C      -7.300462     -4.953747      5.661299
  C      -7.732777     -3.740922      3.485680
  C      -7.283645     -2.732669      2.426951
  C      -8.152219     -2.685603      1.160314
  C      -9.640917     -2.450274      1.440026
  C     -10.400018     -2.115352      0.139142
  C      -9.792788     -2.825349     -1.089803
  C      -9.162348     -4.159724     -0.688015
  C      -7.976072     -3.938076      0.271680
  C      -3.171752     -5.461910      6.911664
  C      -2.273112     -6.164054      5.887172
  C      -2.653386     -7.657712      5.927941
  C      -0.782448     -6.000786      6.278727
  C      -0.232035     -4.577036      6.186360
  C       1.293254     -4.476276      6.291384
  C       1.839482     -4.978169      7.634830
  C       3.364259     -4.852363      7.714533
  C       3.828041     -3.419527      7.439729
  C       3.286075     -2.910297      6.101533
  C       1.762594     -3.037505      6.037051
  H      -4.460321     -0.823569      1.469312
  H      -3.625839     -1.375052     -0.004240
  H      -3.017433      0.033411      0.874168
  H      -1.832550     -0.078012      2.872971
  H      -1.662105     -1.530411      3.871942
  H      -3.261340     -0.769505      3.670934
  H      -1.388174     -2.625150      0.249589
  H      -0.791434     -1.110689      0.905711
  H      -0.706605     -3.686144      2.558180
  H       0.184828     -2.195740      2.844596
  H       1.431765     -2.598133      0.669229
  H      -0.209774     -4.314227     -0.304900
  H       0.348085     -5.435467      0.938649
  H       1.766066     -5.996936     -0.867858
  H       1.831754     -4.348666     -1.488597
  H       3.560976     -3.692372     -0.023033
  H       3.971769     -5.388195     -0.262098
  H       2.666396     -5.955159      1.837355
  H       4.028921     -4.889867      2.167339
  H       1.592511     -4.333217      3.154832
  H       2.652065     -3.024228      2.637267
  H      -5.648930     -2.934437      6.140093
  H      -5.709344     -2.090482      4.553508
  H      -7.158915     -2.202490      5.565754
  H      -8.104308     -4.408515      6.175509
  H      -6.545846     -5.234292      6.409782
  H      -7.737986     -5.871407      5.246735
  H      -8.629247     -3.365529      4.004019
  H      -8.045042     -4.682115      3.007654
  H      -7.264170     -1.724694      2.871965
  H      -6.243687     -2.958038      2.133934
  H      -7.796979     -1.816529      0.577679
  H      -9.771207     -1.639474      2.174566
  H     -10.068342     -3.355533      1.902907
  H     -10.390902     -1.026762     -0.026105
  H     -11.457004     -2.402259      0.251291
  H     -10.563163     -2.974356     -1.860486
  H      -9.018050     -2.188990     -1.549266
  H      -9.928945     -4.781559     -0.196231
  H      -8.833457     -4.722618     -1.574359
  H      -7.039677     -3.833209     -0.302312
  H      -7.853296     -4.833520      0.903359
  H      -3.091913     -5.994506      7.869158
  H      -2.897326     -4.417547      7.081037
  H      -4.223501     -5.490104      6.593320
  H      -2.058771     -8.276798      5.243875
  H      -2.484145     -8.042512      6.943105
  H      -3.718197     -7.788280      5.686730
  H      -0.672837     -6.390680      7.302646
  H      -0.170615     -6.660258      5.640105
  H      -0.679943     -3.944582      6.973711
  H      -0.534211     -4.145185      5.215928
  H       1.725779     -5.113632      5.494188
  H       1.379026     -4.382334      8.445087
  H       1.541458     -6.024547      7.804643
  H       3.719828     -5.188677      8.700791
  H       3.820115     -5.528734      6.969621
  H       4.927511     -3.363995      7.454416
  H       3.468311     -2.759921      8.249486
  H       3.589288     -1.864590      5.936415
  H       3.730142     -3.501076      5.280312
  H       1.391033     -2.691262      5.058316
  H       1.307788     -2.377772      6.799293
  N      -3.214201     -2.904726      5.200820
  H      -2.285221     -2.856941      5.628389
  H      -3.810637     -2.172708      5.590701
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655499-RrYa/orca E -5893.530294488193
  N      -3.249427     -3.157739      2.139664
  C      -3.679287     -3.796940      0.883710
  C      -3.266254     -5.248399      0.889317
  N      -3.763920     -5.860764      2.136343
  C      -5.192024     -6.234483      2.048632
  C      -5.807271     -6.082971      3.424110
  N      -5.503635     -4.741369      3.952270
  Mo     -3.629198     -4.174496      3.815603
  N      -2.481654     -5.622451      4.502968
  C      -1.810046     -6.390419      3.444472
  C      -2.898480     -6.983404      2.565163
  H      -1.169587     -7.182085      3.853887
  H      -1.150016     -5.738332      2.849431
  H      -3.499714     -7.686514      3.156126
  H      -2.496642     -7.520261      1.689474
  H      -6.891112     -6.242702      3.347430
  H      -5.417665     -6.857001      4.109983
  H      -5.687804     -5.540323      1.357159
  H      -5.307290     -7.258054      1.653714
  H      -3.222935     -3.311207      0.012209
  H      -4.772223     -3.702717      0.753179
  H      -2.169502     -5.309592      0.895119
  H      -3.641298     -5.794004      0.005845
  C      -3.475633     -0.958603      0.996624
  C      -2.571528     -1.830122      1.893023
  C      -2.321433     -1.019049      3.161999
  C      -1.209641     -2.089902      1.193282
  C      -0.194925     -2.851452      2.043595
  C       1.006973     -3.416795      1.279512
  C       0.655561     -4.566564      0.328968
  C       1.858271     -4.943932     -0.560551
  C       3.205176     -4.720977      0.157673
  C       3.052893     -4.936636      1.663955
  C       2.089608     -3.897466      2.271772
  C      -6.257586     -2.745709      5.248505
  C      -6.677215     -4.054651      4.580973
  C      -7.300219     -4.955941      5.661297
  C      -7.732961     -3.741173      3.486785
  C      -7.283782     -2.732106      2.428786
  C      -8.151862     -2.684444      1.161897
  C      -9.640595     -2.448954      1.441308
  C     -10.399403     -2.113490      0.140369
  C      -9.791728     -2.822862     -1.088710
  C      -9.161705     -4.157536     -0.687310
  C      -7.975637     -3.936506      0.272829
  C      -3.171842     -5.462050      6.910856
  C      -2.273020     -6.164045      5.886392
  C      -2.653008     -7.657766      5.927141
  C      -0.782414     -6.000519      6.278123
  C      -0.232147     -4.576684      6.185821
  C       1.293095     -4.475705      6.291141
  C       1.839035     -4.977090      7.634893
  C       3.363781     -4.851066      7.714967
  C       3.827444     -3.418257      7.439790
  C       3.285824     -2.909629      6.101215
  C       1.762360     -3.036969      6.036373
  H      -4.461387     -0.826508      1.465825
  H      -3.624160     -1.376099     -0.006996
  H      -3.018802      0.032691      0.872996
  H      -1.832767     -0.078671      2.870969
  H      -1.663795     -1.530544      3.870914
  H      -3.262547     -0.769072      3.668112
  H      -1.388201     -2.627071      0.248946
  H      -0.791966     -1.111782      0.903650
  H      -0.706348     -3.685720      2.558533
  H       0.184484     -2.194682      2.843662
  H       1.432135     -2.598449      0.669193
  H      -0.208839     -4.315135     -0.304669
  H       0.348543     -5.435739      0.939691
  H       1.767168     -5.998093     -0.866051
  H       1.833152     -4.350102     -1.487513
  H       3.561888     -3.693242     -0.021651
  H       3.972625     -5.389251     -0.259584
  H       2.666332     -5.954902      1.839655
  H       4.028819     -4.889525      2.169556
  H       1.592186     -4.331963      3.155879
  H       2.651963     -3.023407      2.637660
  H      -5.647605     -2.936983      6.140903
  H      -5.710301     -2.091408      4.555257
  H      -7.158619     -2.205400      5.569016
  H      -8.103852     -4.410988      6.176140
  H      -6.545493     -5.237201      6.409402
  H      -7.737966     -5.873204      5.246099
  H      -8.629212     -3.366003      4.005656
  H      -8.045596     -4.681907      3.008005
  H      -7.264982     -1.724350      2.874353
  H      -6.243575     -2.956827      2.136121
  H      -7.796254     -1.815222      0.579697
  H      -9.770866     -1.638378      2.176097
  H     -10.068264     -3.354300      1.903802
  H     -10.390460     -1.024823     -0.024379
  H     -11.456365     -2.400670      0.252090
  H     -10.561745     -2.971288     -1.859864
  H      -9.016628     -2.186383     -1.547402
  H      -9.928585     -4.779419     -0.196025
  H      -8.832637     -4.720128     -1.573788
  H      -7.039116     -3.831484     -0.300931
  H      -7.853157     -4.832288      0.904123
  H      -3.091428     -5.994311      7.868488
  H      -2.897999     -4.417481      7.079795
  H      -4.223641     -5.491024      6.592660
  H      -2.058193     -8.276638      5.243055
  H      -2.483753     -8.042570      6.942298
  H      -3.717775     -7.788505      5.685829
  H      -0.672957     -6.390384      7.302075
  H      -0.170247     -6.659892      5.639693
  H      -0.680351     -3.944209      6.972981
  H      -0.534153     -4.145026      5.215236
  H       1.725873     -5.113277      5.494258
  H       1.378302     -4.381067      8.444854
  H       1.541123     -6.023463      7.804970
  H       3.719134     -5.186987      8.701441
  H       3.819930     -5.527635      6.970413
  H       4.926904     -3.362562      7.454804
  H       3.467354     -2.758395      8.249178
  H       3.589014     -1.863969      5.935732
  H       3.730175     -3.500744      5.280393
  H       1.391033     -2.691229      5.057360
  H       1.307301     -2.376940      6.798202
  N      -3.214744     -2.904465      5.199103
  H      -2.286083     -2.856933      5.627388
  H      -3.811048     -2.171835      5.588034
