122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655503-tJQF/orca E -5947.612644443467
  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
  N      -3.173315     -1.717757      5.800581
  H      -3.923649     -1.712155      6.500326
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655503-tJQF/orca E -5947.634657915983
  N      -3.330846     -3.164133      1.921798
  C      -3.626376     -3.961171      0.712212
  C      -3.218087     -5.417805      0.918262
  N      -3.722143     -5.894506      2.225859
  C      -5.158906     -6.257293      2.150368
  C      -5.793222     -6.037677      3.526189
  N      -5.460188     -4.686963      4.030146
  Mo     -3.524117     -4.214230      3.671260
  N      -2.274052     -5.560027      4.589658
  C      -1.718881     -6.400971      3.530098
  C      -2.882820     -7.014496      2.719490
  H      -1.067838     -7.209995      3.891553
  H      -1.100072     -5.784384      2.856384
  H      -3.483483     -7.629785      3.395729
  H      -2.529004     -7.648287      1.890223
  H      -6.873418     -6.208825      3.427028
  H      -5.419809     -6.807477      4.227157
  H      -5.642571     -5.574644      1.443408
  H      -5.299474     -7.291498      1.796705
  H      -3.083485     -3.606444     -0.175442
  H      -4.702403     -3.903724      0.456569
  H      -2.123432     -5.454598      0.944298
  H      -3.569502     -6.059832      0.092915
  C      -3.767208     -1.160834      0.497497
  C      -2.832172     -1.832413      1.532440
  C      -2.774587     -0.871981      2.725517
  C      -1.391639     -1.920869      0.929762
  C      -0.382110     -2.614179      1.849557
  C       0.849958     -3.172071      1.125521
  C       0.555969     -4.423023      0.294441
  C       1.757971     -4.775239     -0.598530
  C       3.090964     -4.423607      0.085797
  C       2.957353     -4.548338      1.603070
  C       1.955491     -3.513208      2.144927
  C      -6.290675     -2.714561      5.302484
  C      -6.649265     -4.035762      4.610559
  C      -7.310312     -4.933912      5.683295
  C      -7.711792     -3.713251      3.513424
  C      -7.204930     -2.736786      2.449791
  C      -8.046203     -2.676988      1.164700
  C      -9.526598     -2.397577      1.444496
  C     -10.268539     -2.045004      0.144186
  C      -9.708993     -2.828050     -1.057746
  C      -9.138984     -4.169805     -0.599229
  C      -7.914071     -3.949487      0.303704
  C      -3.092354     -5.370523      6.912123
  C      -2.176708     -6.136842      5.932161
  C      -2.651225     -7.612462      5.993447
  C      -0.706258     -6.093830      6.449461
  C      -0.063688     -4.706801      6.359643
  C       1.464718     -4.712462      6.486512
  C       1.933496     -5.262292      7.839469
  C       3.459778     -5.234971      7.951126
  C       3.993989     -3.815614      7.756869
  C       3.538926     -3.262491      6.406195
  C       2.013418     -3.291360      6.302252
  H      -4.790226     -1.147051      0.884238
  H      -3.769019     -1.678729     -0.464682
  H      -3.445361     -0.131837      0.321705
  H      -2.485647      0.124062      2.380780
  H      -2.037189     -1.212684      3.449232
  H      -3.761155     -0.808310      3.189421
  H      -1.442294     -2.460818     -0.023370
  H      -1.051775     -0.903993      0.703253
  H      -0.900875     -3.426662      2.383056
  H      -0.030073     -1.897301      2.601863
  H       1.219231     -2.391599      0.443382
  H      -0.333204     -4.279340     -0.330385
  H       0.344169     -5.254090      0.980885
  H       1.730184     -5.846444     -0.832618
  H       1.684034     -4.233066     -1.548867
  H       3.381009     -3.394799     -0.160001
  H       3.885631     -5.082716     -0.281656
  H       2.620113     -5.563831      1.845881
  H       3.933912     -4.407825      2.080340
  H       1.487908     -3.908930      3.055761
  H       2.484626     -2.592761      2.420109
  H      -5.828398     -2.912111      6.273013
  H      -5.602885     -2.153108      4.673441
  H      -7.194705     -2.123979      5.468135
  H      -8.061204     -4.361038      6.232542
  H      -6.554642     -5.288600      6.390498
  H      -7.805004     -5.804464      5.244739
  H      -8.596190     -3.302163      4.012489
  H      -8.019278     -4.650123      3.034128
  H      -7.176973     -1.727630      2.878788
  H      -6.171774     -3.013937      2.199148
  H      -7.662187     -1.829022      0.577497
  H      -9.623627     -1.572640      2.160568
  H      -9.978585     -3.284755      1.903001
  H     -10.180886     -0.969808     -0.052274
  H     -11.335193     -2.266800      0.268509
  H     -10.496725     -2.984066     -1.803391
  H      -8.909589     -2.254127     -1.542908
  H      -9.916406     -4.719131     -0.054139
  H      -8.856871     -4.779381     -1.465854
  H      -7.013056     -3.864252     -0.318077
  H      -7.783404     -4.827961      0.947439
  H      -3.355497     -6.007992      7.759655
  H      -2.599526     -4.481606      7.309169
  H      -4.007569     -5.084828      6.384968
  H      -2.089780     -8.267395      5.322172
  H      -2.519672     -7.991713      7.009722
  H      -3.713934     -7.673762      5.738624
  H      -0.700599     -6.452006      7.484443
  H      -0.108194     -6.795845      5.852614
  H      -0.469996     -4.057241      7.145393
  H      -0.335120     -4.276081      5.385143
  H       1.879491     -5.351251      5.690620
  H       1.498380     -4.653260      8.643900
  H       1.579439     -6.291818      7.969835
  H       3.767888     -5.622579      8.930113
  H       3.890318     -5.891309      7.182971
  H       5.089263     -3.814136      7.815727
  H       3.614971     -3.170969      8.561008
  H       3.902658     -2.235568      6.277303
  H       3.969990     -3.872988      5.601612
  H       1.700322     -2.897296      5.327610
  H       1.587100     -2.641318      7.078579
  N      -3.261355     -2.666093      5.047587
  N      -3.095953     -1.769633      5.858549
  H      -3.844942     -1.753506      6.574527
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655503-tJQF/orca E -5947.654346527655
  N      -3.330688     -3.185386      1.931999
  C      -3.624081     -3.969883      0.705159
  C      -3.208322     -5.417651      0.894077
  N      -3.718770     -5.912198      2.202986
  C      -5.163616     -6.277704      2.123171
  C      -5.789855     -6.073647      3.496754
  N      -5.458067     -4.718568      4.018299
  Mo     -3.536224     -4.231971      3.667830
  N      -2.289176     -5.571045      4.562441
  C      -1.713633     -6.414050      3.502261
  C      -2.866530     -7.035089      2.696605
  H      -1.060431     -7.218917      3.868524
  H      -1.093471     -5.792776      2.832108
  H      -3.467769     -7.658731      3.370219
  H      -2.508432     -7.661493      1.863709
  H      -6.870544     -6.238064      3.400609
  H      -5.417436     -6.847416      4.192985
  H      -5.646223     -5.588467      1.416890
  H      -5.297216     -7.308878      1.759493
  H      -3.075825     -3.598627     -0.171046
  H      -4.698138     -3.904468      0.447684
  H      -2.110153     -5.453161      0.926483
  H      -3.554402     -6.058304      0.066205
  C      -3.740868     -1.143153      0.553986
  C      -2.815382     -1.835993      1.582594
  C      -2.766558     -0.910357      2.807103
  C      -1.369679     -1.936761      0.997750
  C      -0.365296     -2.662060      1.903398
  C       0.864296     -3.218558      1.172406
  C       0.556835     -4.440737      0.299178
  C       1.764695     -4.791411     -0.595929
  C       3.104499     -4.481822      0.108687
  C       2.959545     -4.642911      1.625365
  C       1.963637     -3.605659      2.188719
  C      -6.262633     -2.742298      5.320480
  C      -6.645101     -4.054877      4.618789
  C      -7.294717     -4.965018      5.686620
  C      -7.701076     -3.715959      3.521680
  C      -7.199761     -2.726933      2.460902
  C      -8.047987     -2.655097      1.179341
  C      -9.532201     -2.377910      1.457770
  C     -10.275701     -2.018362      0.154134
  C      -9.711912     -2.792521     -1.059394
  C      -9.133255     -4.139354     -0.614099
  C      -7.910020     -3.920803      0.299927
  C      -3.118507     -5.331405      6.883662
  C      -2.200686     -6.126473      5.923575
  C      -2.669466     -7.601100      5.994681
  C      -0.728615     -6.056642      6.428614
  C      -0.092611     -4.663045      6.323425
  C       1.436818     -4.653386      6.449204
  C       1.922356     -5.197281      7.802898
  C       3.452982     -5.154132      7.909831
  C       3.978340     -3.729304      7.700530
  C       3.507016     -3.181157      6.348703
  C       1.977426     -3.227218      6.251190
  H      -4.775366     -1.128801      0.930363
  H      -3.737190     -1.640123     -0.425749
  H      -3.408006     -0.108052      0.405137
  H      -2.463478      0.095369      2.488329
  H      -2.040907     -1.267865      3.545632
  H      -3.761092     -0.843696      3.268800
  H      -1.417675     -2.453838      0.025150
  H      -1.020542     -0.913072      0.796840
  H      -0.887466     -3.490386      2.415446
  H      -0.010634     -1.969793      2.684853
  H       1.251178     -2.421449      0.511711
  H      -0.331307     -4.265672     -0.329403
  H       0.322567     -5.291028      0.965027
  H       1.720457     -5.859381     -0.862776
  H       1.705658     -4.221563     -1.536579
  H       3.416097     -3.447326     -0.110211
  H       3.895040     -5.143934     -0.274917
  H       2.604611     -5.664653      1.841319
  H       3.937439     -4.532649      2.118027
  H       1.480345     -4.019762      3.089835
  H       2.503762     -2.696330      2.497671
  H      -5.783296     -2.952429      6.288774
  H      -5.578980     -2.160027      4.693419
  H      -7.165895     -2.147234      5.506041
  H      -8.041745     -4.390645      6.250527
  H      -6.530376     -5.329890      6.389305
  H      -7.801540     -5.834949      5.245871
  H      -8.584719     -3.307544      4.033202
  H      -8.019482     -4.651712      3.034724
  H      -7.165302     -1.717221      2.902202
  H      -6.164194     -2.997426      2.195330
  H      -7.663674     -1.797689      0.598285
  H      -9.634520     -1.557206      2.186370
  H      -9.986218     -3.273584      1.912628
  H     -10.192868     -0.936221     -0.033307
  H     -11.346943     -2.243244      0.275335
  H     -10.499776     -2.942657     -1.812394
  H      -8.911642     -2.207136     -1.542243
  H      -9.912002     -4.703417     -0.074532
  H      -8.846338     -4.743607     -1.488449
  H      -7.001341     -3.824679     -0.319078
  H      -7.774332     -4.810786      0.937267
  H      -3.376869     -5.948605      7.753456
  H      -2.628918     -4.420964      7.253556
  H      -4.047239     -5.056619      6.363761
  H      -2.099185     -8.266657      5.331062
  H      -2.536105     -7.964541      7.021396
  H      -3.737586     -7.676079      5.737844
  H      -0.721733     -6.406062      7.471388
  H      -0.123986     -6.769349      5.840367
  H      -0.506311     -4.003757      7.104948
  H      -0.366427     -4.234440      5.345137
  H       1.854847     -5.296699      5.650590
  H       1.481506     -4.585218      8.610855
  H       1.574162     -6.233594      7.943899
  H       3.771791     -5.537638      8.892314
  H       3.887797     -5.816204      7.140595
  H       5.078572     -3.717152      7.755159
  H       3.599011     -3.079450      8.508611
  H       3.863406     -2.147706      6.210136
  H       3.941131     -3.792582      5.537730
  H       1.650936     -2.836361      5.273647
  H       1.544480     -2.573758      7.029767
  N      -3.273498     -2.785311      5.009955
  N      -3.090449     -1.939901      5.822929
  H      -3.831362     -1.915227      6.564211
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655503-tJQF/orca E -5947.666973794382
  N      -3.330054     -3.195846      1.948076
  C      -3.622970     -3.962166      0.710694
  C      -3.204723     -5.402272      0.880103
  N      -3.717187     -5.907903      2.184679
  C      -5.162597     -6.272147      2.102925
  C      -5.780586     -6.079234      3.473188
  N      -5.449982     -4.727673      4.008441
  Mo     -3.548718     -4.227224      3.670582
  N      -2.306047     -5.566581      4.527243
  C      -1.713538     -6.410906      3.472768
  C      -2.858544     -7.031712      2.671963
  H      -1.060819     -7.212653      3.847027
  H      -1.089935     -5.787593      2.808641
  H      -3.461804     -7.660897      3.340062
  H      -2.500468     -7.650587      1.833595
  H      -6.863537     -6.232499      3.382505
  H      -5.411678     -6.855585      4.166936
  H      -5.641480     -5.577818      1.398031
  H      -5.290816     -7.300594      1.730024
  H      -3.069581     -3.571567     -0.153900
  H      -4.695240     -3.884418      0.453814
  H      -2.106122     -5.441507      0.917413
  H      -3.549228     -6.040931      0.050267
  C      -3.713068     -1.135135      0.601522
  C      -2.798068     -1.836572      1.628431
  C      -2.750969     -0.927197      2.862593
  C      -1.354239     -1.954907      1.054765
  C      -0.358123     -2.697233      1.953950
  C       0.868685     -3.260095      1.224069
  C       0.552781     -4.463698      0.326827
  C       1.765484     -4.821362     -0.561352
  C       3.105534     -4.542400      0.159610
  C       2.946129     -4.719257      1.673890
  C       1.956918     -3.676328      2.242391
  C      -6.241750     -2.751605      5.331958
  C      -6.632815     -4.056376      4.624553
  C      -7.269641     -4.978386      5.684874
  C      -7.684969     -3.715555      3.530362
  C      -7.194782     -2.716970      2.473093
  C      -8.047327     -2.645168      1.195134
  C      -9.535009     -2.380144      1.468753
  C     -10.279026     -2.025534      0.162236
  C      -9.705232     -2.791039     -1.054669
  C      -9.111004     -4.133844     -0.615134
  C      -7.894175     -3.905383      0.307190
  C      -3.137509     -5.312838      6.855758
  C      -2.222259     -6.112060      5.900335
  C      -2.680101     -7.584738      5.964807
  C      -0.748565     -6.023335      6.390192
  C      -0.122313     -4.625423      6.285538
  C       1.406485     -4.604349      6.404081
  C       1.910879     -5.157903      7.747739
  C       3.442652     -5.102501      7.844199
  C       3.958954     -3.673218      7.636321
  C       3.468699     -3.115003      6.294373
  C       1.938268     -3.173978      6.208472
  H      -4.752354     -1.113719      0.969063
  H      -3.706764     -1.623091     -0.384262
  H      -3.370752     -0.099594      0.463409
  H      -2.435665      0.078534      2.550114
  H      -2.035340     -1.286929      3.612076
  H      -3.746435     -0.847729      3.324650
  H      -1.402320     -2.459119      0.073610
  H      -0.996427     -0.930237      0.864261
  H      -0.883492     -3.532016      2.455520
  H      -0.002706     -2.021079      2.751333
  H       1.272590     -2.458080      0.576737
  H      -0.329129     -4.268724     -0.306923
  H       0.297429     -5.321111      0.979343
  H       1.707820     -5.885445     -0.845598
  H       1.722583     -4.238763     -1.496460
  H       3.435956     -3.509020     -0.044815
  H       3.891305     -5.209113     -0.228747
  H       2.575646     -5.740365      1.875135
  H       3.920542     -4.631653      2.180110
  H       1.458884     -4.095250      3.135462
  H       2.504127     -2.777035      2.572299
  H      -5.747877     -2.967453      6.294416
  H      -5.571600     -2.145482      4.709028
  H      -7.147583     -2.163402      5.535129
  H      -8.016680     -4.410181      6.258903
  H      -6.500487     -5.346276      6.382973
  H      -7.779017     -5.847669      5.242226
  H      -8.570504     -3.315651      4.049226
  H      -8.005789     -4.651267      3.041344
  H      -7.161726     -1.708455      2.921398
  H      -6.157200     -2.974390      2.196888
  H      -7.668869     -1.781174      0.617554
  H      -9.649016     -1.563791      2.202631
  H      -9.983764     -3.281637      1.922222
  H     -10.208218     -0.940577     -0.021259
  H     -11.349950     -2.259537      0.279682
  H     -10.489241     -2.943744     -1.812663
  H      -8.910329     -2.193526     -1.535337
  H      -9.885098     -4.712372     -0.080695
  H      -8.815273     -4.733818     -1.490769
  H      -6.981210     -3.796247     -0.306055
  H      -7.748975     -4.798609      0.940853
  H      -3.381345     -5.925419      7.735052
  H      -2.654257     -4.391671      7.210050
  H      -4.080609     -5.045897      6.354905
  H      -2.103257     -8.246354      5.300580
  H      -2.541626     -7.946289      6.993427
  H      -3.749111     -7.672240      5.709365
  H      -0.735202     -6.376718      7.433613
  H      -0.141193     -6.735893      5.801738
  H      -0.539171     -3.968793      7.070168
  H      -0.402194     -4.187906      5.312181
  H       1.822981     -5.240621      5.596022
  H       1.469710     -4.554669      8.565175
  H       1.569005     -6.198026      7.887263
  H       3.773966     -5.492922      8.820938
  H       3.876433     -5.759108      7.066989
  H       5.060522     -3.652673      7.682745
  H       3.584574     -3.029684      8.454383
  H       3.817608     -2.077600      6.157818
  H       3.900183     -3.716012      5.471519
  H       1.596847     -2.775804      5.237391
  H       1.504003     -2.528221      6.995736
  N      -3.284507     -2.894069      4.965039
  N      -3.067881     -2.079258      5.805844
  H      -3.783754     -2.032879      6.574367
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655503-tJQF/orca E -5947.672027199838
  N      -3.319436     -3.241813      1.965937
  C      -3.614940     -3.988737      0.723944
  C      -3.210090     -5.430384      0.880394
  N      -3.732876     -5.935909      2.176077
  C      -5.177294     -6.282312      2.089388
  C      -5.797386     -6.085567      3.454876
  N      -5.460433     -4.743173      3.996625
  Mo     -3.571333     -4.248053      3.678586
  N      -2.343111     -5.601549      4.504212
  C      -1.741828     -6.451228      3.463435
  C      -2.885760     -7.063935      2.662989
  H      -1.096369     -7.250218      3.854326
  H      -1.108381     -5.834738      2.804253
  H      -3.496933     -7.691571      3.324331
  H      -2.530769     -7.680237      1.821191
  H      -6.883075     -6.217346      3.362737
  H      -5.445495     -6.865631      4.152707
  H      -5.643142     -5.583726      1.381000
  H      -5.310336     -7.309281      1.713074
  H      -3.052538     -3.585547     -0.128983
  H      -4.684908     -3.892641      0.465346
  H      -2.113269     -5.485389      0.923086
  H      -3.559113     -6.063639      0.047842
  C      -3.670234     -1.156633      0.654455
  C      -2.771828     -1.876991      1.680562
  C      -2.735071     -0.995369      2.931133
  C      -1.324831     -2.003726      1.124454
  C      -0.344288     -2.759975      2.024887
  C       0.899134     -3.305895      1.311318
  C       0.607185     -4.474176      0.361750
  C       1.845248     -4.811166     -0.496659
  C       3.163444     -4.564866      0.272293
  C       2.959164     -4.785521      1.773952
  C       1.956443     -3.759234      2.345119
  C      -6.218301     -2.765754      5.331572
  C      -6.632139     -4.057960      4.621768
  C      -7.270388     -4.982374      5.676765
  C      -7.679907     -3.707431      3.529943
  C      -7.191433     -2.703473      2.479959
  C      -8.048260     -2.619275      1.206618
  C      -9.533650     -2.348773      1.479775
  C     -10.276124     -1.986077      0.175817
  C      -9.705855     -2.743124     -1.046641
  C      -9.111495     -4.088513     -0.620376
  C      -7.898128     -3.870834      0.306841
  C      -3.150790     -5.333900      6.849852
  C      -2.243220     -6.127481      5.890003
  C      -2.673617     -7.604517      5.965524
  C      -0.761588     -6.004349      6.343381
  C      -0.170597     -4.594226      6.232975
  C       1.358061     -4.538520      6.316122
  C       1.912714     -5.100165      7.634863
  C       3.443366     -5.010038      7.692223
  C       3.925638     -3.570284      7.483062
  C       3.383058     -3.003480      6.166296
  C       1.854248     -3.096979      6.120488
  H      -4.712014     -1.129142      1.009743
  H      -3.657114     -1.627797     -0.337752
  H      -3.319285     -0.122220      0.533743
  H      -2.406379      0.011369      2.638420
  H      -2.034960     -1.367311      3.687603
  H      -3.732899     -0.909134      3.384801
  H      -1.361106     -2.486917      0.133600
  H      -0.960138     -0.978276      0.952653
  H      -0.873124     -3.608625      2.498226
  H      -0.010069     -2.106132      2.848382
  H       1.325466     -2.485738      0.703110
  H      -0.252606     -4.254974     -0.292024
  H       0.324138     -5.350912      0.974607
  H       1.790454     -5.863709     -0.818538
  H       1.834457     -4.200603     -1.413704
  H       3.506383     -3.529160      0.108797
  H       3.957344     -5.221089     -0.115056
  H       2.580663     -5.810206      1.933736
  H       3.916244     -4.720605      2.313646
  H       1.432039     -4.203449      3.209538
  H       2.492753     -2.873683      2.723599
  H      -5.701859     -2.991146      6.278013
  H      -5.568001     -2.143174      4.704711
  H      -7.118798     -2.181807      5.565414
  H      -8.014311     -4.415330      6.255039
  H      -6.504446     -5.355904      6.373333
  H      -7.785713     -5.845867      5.232756
  H      -8.563796     -3.309255      4.052772
  H      -8.011704     -4.636789      3.038644
  H      -7.148954     -1.699622      2.935742
  H      -6.156190     -2.958918      2.194721
  H      -7.666743     -1.753224      0.635141
  H      -9.646879     -1.538636      2.219121
  H      -9.986231     -3.248989      1.930154
  H     -10.205211     -0.900737     -0.000190
  H     -11.347144     -2.216338      0.291783
  H     -10.489225     -2.885939     -1.806064
  H      -8.912799     -2.142478     -1.524554
  H      -9.885487     -4.672562     -0.093499
  H      -8.816407     -4.682950     -1.498919
  H      -6.982452     -3.759668     -0.300261
  H      -7.755260     -4.769490      0.931301
  H      -3.344798     -5.934075      7.749153
  H      -2.688445     -4.390753      7.165581
  H      -4.120471     -5.108205      6.382961
  H      -2.094403     -8.258876      5.298812
  H      -2.513287     -7.958096      6.993390
  H      -3.743141     -7.714812      5.728228
  H      -0.717889     -6.362889      7.384120
  H      -0.151570     -6.704679      5.745198
  H      -0.585673     -3.950025      7.027659
  H      -0.482142     -4.151439      5.272502
  H       1.766474     -5.155384      5.489545
  H       1.479561     -4.519177      8.471536
  H       1.596110     -6.147316      7.772566
  H       3.810320     -5.405138      8.653076
  H       3.869992     -5.650397      6.898604
  H       5.026411     -3.526670      7.498889
  H       3.566193     -2.943584      8.319684
  H       3.705801     -1.958421      6.032060
  H       3.803659     -3.581142      5.322373
  H       1.474057     -2.693605      5.166890
  H       1.426194     -2.470083      6.925282
  N      -3.299495     -2.971600      4.941284
  N      -3.042791     -2.166187      5.806655
  H      -3.736760     -2.099977      6.582452
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655503-tJQF/orca E -5947.674492448734
  N      -3.301711     -3.265339      1.986822
  C      -3.604562     -3.994782      0.744092
  C      -3.209848     -5.440481      0.887581
  N      -3.742199     -5.950196      2.171574
  C      -5.184055     -6.280096      2.077192
  C      -5.812292     -6.083921      3.438759
  N      -5.474837     -4.751238      3.986326
  Mo     -3.587909     -4.262511      3.690792
  N      -2.374048     -5.634760      4.495032
  C      -1.767492     -6.480716      3.462672
  C      -2.910331     -7.083318      2.655911
  H      -1.127909     -7.277287      3.865571
  H      -1.125123     -5.867852      2.809446
  H      -3.527746     -7.712568      3.308973
  H      -2.555850     -7.694392      1.809735
  H      -6.898900     -6.202056      3.338151
  H      -5.475490     -6.869190      4.138333
  H      -5.639899     -5.577298      1.367491
  H      -5.322703     -7.305203      1.696763
  H      -3.038819     -3.581572     -0.102175
  H      -4.674044     -3.887379      0.487300
  H      -2.114542     -5.507293      0.932140
  H      -3.563663     -6.063572      0.049021
  C      -3.653449     -1.180744      0.681165
  C      -2.754027     -1.898250      1.707724
  C      -2.708103     -1.011672      2.951017
  C      -1.313823     -2.038020      1.141569
  C      -0.328313     -2.776838      2.047136
  C       0.919256     -3.319003      1.339129
  C       0.635615     -4.484621      0.384979
  C       1.879560     -4.823062     -0.461503
  C       3.191558     -4.575711      0.314031
  C       2.979789     -4.791564      1.813745
  C       1.971753     -3.769113      2.377075
  C      -6.215617     -2.781462      5.330620
  C      -6.640721     -4.064306      4.616615
  C      -7.282854     -4.992378      5.665906
  C      -7.685352     -3.707789      3.525016
  C      -7.197939     -2.695698      2.485252
  C      -8.053528     -2.604552      1.212225
  C      -9.538405     -2.335862      1.483092
  C     -10.278894     -1.968824      0.180946
  C      -9.705987     -2.714804     -1.044927
  C      -9.107043     -4.059864     -0.629309
  C      -7.899381     -3.848169      0.304138
  C      -3.154987     -5.344084      6.846139
  C      -2.251090     -6.137915      5.889843
  C      -2.665783     -7.617732      5.985350
  C      -0.763358     -5.993473      6.320679
  C      -0.190077     -4.577829      6.212937
  C       1.338041     -4.507564      6.279905
  C       1.915424     -5.079299      7.582725
  C       3.444308     -4.976076      7.621203
  C       3.914503     -3.533440      7.413687
  C       3.345999     -2.956320      6.113800
  C       1.819310     -3.062271      6.088583
  H      -4.690851     -1.141716      1.042981
  H      -3.648987     -1.658464     -0.306484
  H      -3.297974     -0.150222      0.548554
  H      -2.377704     -0.009332      2.647874
  H      -2.005190     -1.376990      3.704765
  H      -3.701075     -0.915522      3.409496
  H      -1.358263     -2.531998      0.157826
  H      -0.949578     -1.016363      0.949950
  H      -0.848651     -3.625935      2.527757
  H      -0.002053     -2.117263      2.867709
  H       1.347837     -2.497610      0.735616
  H      -0.217243     -4.265826     -0.275631
  H       0.344161     -5.360893      0.992834
  H       1.826451     -5.874786     -0.783025
  H       1.875580     -4.215761     -1.379742
  H       3.535674     -3.541701      0.149187
  H       3.987836     -5.230624     -0.068198
  H       2.604850     -5.816207      1.975534
  H       3.932341     -4.723853      2.359344
  H       1.445962     -4.211909      3.239763
  H       2.501673     -2.882558      2.759109
  H      -5.667180     -3.014215      6.254517
  H      -5.596665     -2.139399      4.693721
  H      -7.114001     -2.213260      5.604895
  H      -8.031341     -4.430549      6.241547
  H      -6.521742     -5.364591      6.366217
  H      -7.793841     -5.854448      5.217522
  H      -8.571931     -3.316258      4.047367
  H      -8.018799     -4.631886      3.027817
  H      -7.154681     -1.696207      2.947630
  H      -6.162490     -2.946450      2.198371
  H      -7.671551     -1.735403      0.647168
  H      -9.654666     -1.530676      2.225688
  H      -9.991117     -3.236319      1.930238
  H     -10.212492     -0.883061      0.011742
  H     -11.348773     -2.201388      0.294046
  H     -10.487367     -2.853028     -1.806029
  H      -8.916511     -2.108208     -1.518834
  H      -9.880054     -4.651477     -0.111598
  H      -8.807755     -4.646793     -1.510362
  H      -6.980959     -3.733200     -0.295876
  H      -7.758129     -4.750671      0.921299
  H      -3.294532     -5.918206      7.771148
  H      -2.721002     -4.374944      7.111507
  H      -4.147385     -5.175165      6.405419
  H      -2.087969     -8.273793      5.322030
  H      -2.491844     -7.959692      7.014163
  H      -3.735473     -7.740021      5.761840
  H      -0.699513     -6.357773      7.357914
  H      -0.152278     -6.684804      5.715803
  H      -0.603395     -3.941822      7.013493
  H      -0.516523     -4.129193      5.260899
  H       1.741123     -5.111838      5.442577
  H       1.488625     -4.512686      8.430958
  H       1.608472     -6.128658      7.715010
  H       3.827445     -5.375231      8.572867
  H       3.865572     -5.608941      6.820063
  H       5.014081     -3.483146      7.411629
  H       3.568974     -2.915937      8.261527
  H       3.658667     -1.908549      5.985233
  H       3.758047     -3.518934      5.256971
  H       1.420504     -2.654446      5.145842
  H       1.397019     -2.445177      6.902531
  N      -3.318124     -2.994251      4.974386
  N      -3.043570     -2.198765      5.858431
  H      -3.738392     -2.137053      6.625717
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655503-tJQF/orca E -5947.675945315104
  N      -3.286208     -3.304686      1.993640
  C      -3.606196     -4.032327      0.758645
  C      -3.226396     -5.481378      0.909069
  N      -3.763482     -5.975034      2.193911
  C      -5.206549     -6.286792      2.107515
  C      -5.835593     -6.068287      3.466448
  N      -5.493552     -4.734337      3.996120
  Mo     -3.606723     -4.261648      3.705950
  N      -2.408084     -5.645450      4.502999
  C      -1.799734     -6.502298      3.488456
  C      -2.945814     -7.107218      2.689329
  H      -1.166866     -7.290713      3.915541
  H      -1.147865     -5.904796      2.829910
  H      -3.566173     -7.727536      3.348101
  H      -2.596696     -7.727525      1.847090
  H      -6.923444     -6.175988      3.363592
  H      -5.510231     -6.848006      4.178123
  H      -5.657354     -5.591039      1.388240
  H      -5.357400     -7.315797      1.741011
  H      -3.042153     -3.624685     -0.090997
  H      -4.676469     -3.916161      0.507989
  H      -2.132301     -5.561963      0.949284
  H      -3.591319     -6.104599      0.074865
  C      -3.672684     -1.208007      0.703357
  C      -2.755257     -1.928204      1.713151
  C      -2.701929     -1.050528      2.959883
  C      -1.322922     -2.058183      1.125633
  C      -0.308991     -2.766087      2.020757
  C       0.942419     -3.274886      1.295474
  C       0.675299     -4.442471      0.339726
  C       1.917289     -4.754032     -0.518020
  C       3.231273     -4.478402      0.241503
  C       3.042602     -4.697136      1.742597
  C       2.017763     -3.700728      2.317811
  C      -6.227623     -2.752268      5.325568
  C      -6.656502     -4.035661      4.621854
  C      -7.307254     -4.951777      5.676227
  C      -7.694696     -3.685347      3.522679
  C      -7.203713     -2.683496      2.476899
  C      -8.054696     -2.608148      1.200122
  C      -9.539746     -2.335661      1.461165
  C     -10.275504     -1.987662      0.152388
  C      -9.697223     -2.745826     -1.061777
  C      -9.096547     -4.083755     -0.629790
  C      -7.895914     -3.862046      0.308589
  C      -3.165641     -5.342615      6.866794
  C      -2.268599     -6.131217      5.907170
  C      -2.686213     -7.609827      6.006536
  C      -0.777350     -5.991107      6.328471
  C      -0.191605     -4.582009      6.230304
  C       1.336785     -4.531388      6.304218
  C       1.901590     -5.115537      7.605836
  C       3.430368     -5.034287      7.650845
  C       3.924416     -3.601014      7.442391
  C       3.366638     -3.012008      6.144418
  C       1.839897     -3.094728      6.113978
  H      -4.702878     -1.170749      1.083259
  H      -3.683201     -1.678778     -0.286399
  H      -3.322925     -0.176100      0.568722
  H      -2.378047     -0.046126      2.657252
  H      -1.991097     -1.414637      3.706125
  H      -3.689932     -0.957249      3.427688
  H      -1.376888     -2.560816      0.148021
  H      -0.976819     -1.033959      0.913552
  H      -0.796852     -3.627744      2.512765
  H       0.008415     -2.097613      2.836906
  H       1.345065     -2.441095      0.691497
  H      -0.186979     -4.240768     -0.312849
  H       0.404498     -5.325982      0.946355
  H       1.882779     -5.805979     -0.840099
  H       1.890792     -4.148486     -1.436735
  H       3.551500     -3.437938      0.071329
  H       4.037383     -5.114466     -0.150914
  H       2.695993     -5.730334      1.911004
  H       3.999038     -4.606912      2.277492
  H       1.515611     -4.153618      3.188196
  H       2.529635     -2.801932      2.694598
  H      -5.656065     -2.979396      6.234647
  H      -5.635557     -2.098470      4.676067
  H      -7.126733     -2.198284      5.626065
  H      -8.063770     -4.386898      6.237376
  H      -6.553820     -5.312287      6.389853
  H      -7.811187     -5.819871      5.233064
  H      -8.584866     -3.289862      4.036029
  H      -8.030814     -4.611461      3.032592
  H      -7.159649     -1.679677      2.928103
  H      -6.167393     -2.936585      2.195251
  H      -7.670211     -1.746648      0.625588
  H      -9.659645     -1.520873      2.191928
  H      -9.994495     -3.228137      1.921241
  H     -10.212604     -0.904180     -0.030097
  H     -11.345130     -2.220186      0.264679
  H     -10.475415     -2.893282     -1.823963
  H      -8.909107     -2.142606     -1.541379
  H      -9.871146     -4.672397     -0.111697
  H      -8.791600     -4.680205     -1.502038
  H      -6.972490     -3.756580     -0.284532
  H      -7.759655     -4.756999      0.937026
  H      -3.259061     -5.902128      7.806301
  H      -2.753038     -4.358810      7.100582
  H      -4.174968     -5.214651      6.451567
  H      -2.113471     -8.269280      5.343606
  H      -2.510902     -7.953050      7.034539
  H      -3.756582     -7.727332      5.787007
  H      -0.709046     -6.364061      7.362473
  H      -0.172358     -6.684173      5.720802
  H      -0.601266     -3.944073      7.030500
  H      -0.509015     -4.122482      5.280356
  H       1.734337     -5.139191      5.467115
  H       1.479777     -4.546657      8.454590
  H       1.577966     -6.159514      7.735412
  H       3.804077     -5.438020      8.603843
  H       3.846108     -5.676296      6.854439
  H       5.024264     -3.569371      7.440879
  H       3.592162     -2.977626      8.290780
  H       3.696343     -1.969552      6.018607
  H       3.772416     -3.576832      5.286675
  H       1.449154     -2.682601      5.170432
  H       1.423186     -2.469570      6.924222
  N      -3.317732     -2.962891      4.965422
  N      -3.009201     -2.152141      5.829529
  H      -3.702322     -2.062587      6.593424
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655503-tJQF/orca E -5947.677082240400
  N      -3.255550     -3.335285      2.007651
  C      -3.579919     -4.046692      0.764718
  C      -3.202509     -5.498039      0.901493
  N      -3.747392     -6.004138      2.177024
  C      -5.189479     -6.317097      2.080932
  C      -5.832957     -6.107225      3.435121
  N      -5.506199     -4.773570      3.972285
  Mo     -3.621325     -4.286266      3.710628
  N      -2.423300     -5.672526      4.490862
  C      -1.795799     -6.520898      3.483757
  C      -2.930270     -7.133719      2.673372
  H      -1.161747     -7.298872      3.926556
  H      -1.138933     -5.920436      2.831765
  H      -3.549156     -7.762997      3.324997
  H      -2.571147     -7.747420      1.830022
  H      -6.919125     -6.221706      3.319250
  H      -5.511078     -6.889084      4.146417
  H      -5.639863     -5.622605      1.360177
  H      -5.337456     -7.345620      1.710534
  H      -3.016097     -3.629220     -0.080197
  H      -4.650049     -3.926826      0.514602
  H      -2.108567     -5.580318      0.944026
  H      -3.564628     -6.110278      0.057674
  C      -3.645682     -1.227724      0.722709
  C      -2.728032     -1.952089      1.730031
  C      -2.661779     -1.069852      2.970474
  C      -1.299544     -2.096536      1.138901
  C      -0.287213     -2.790748      2.045457
  C       0.963711     -3.311072      1.328918
  C       0.689563     -4.485375      0.384054
  C       1.931451     -4.818144     -0.465580
  C       3.245667     -4.543446      0.293046
  C       3.052926     -4.742964      1.795871
  C       2.033518     -3.734293      2.358064
  C      -6.245669     -2.829060      5.348760
  C      -6.674700     -4.091451      4.611179
  C      -7.331640     -5.030238      5.641300
  C      -7.707264     -3.709802      3.516548
  C      -7.213618     -2.680378      2.499706
  C      -8.064002     -2.568395      1.224958
  C      -9.547719     -2.298036      1.494243
  C     -10.283376     -1.912569      0.196279
  C      -9.706638     -2.635966     -1.039034
  C      -9.109163     -3.987114     -0.646696
  C      -7.909851     -3.798113      0.300072
  C      -3.166435     -5.350366      6.855263
  C      -2.264075     -6.137580      5.903462
  C      -2.667752     -7.619983      6.028007
  C      -0.775054     -5.970669      6.312882
  C      -0.215953     -4.553436      6.203638
  C       1.312507     -4.478161      6.264531
  C       1.897613     -5.045992      7.563904
  C       3.425095     -4.943272      7.593833
  C       3.899231     -3.506435      7.367207
  C       3.318382     -2.932755      6.072932
  C       1.793114     -3.036194      6.059621
  H      -4.672229     -1.176860      1.111535
  H      -3.668428     -1.702383     -0.265141
  H      -3.287214     -0.199807      0.579705
  H      -2.326223     -0.071649      2.658585
  H      -1.953098     -1.435650      3.717851
  H      -3.647162     -0.958206      3.438674
  H      -1.359650     -2.616438      0.171103
  H      -0.948541     -1.078380      0.903455
  H      -0.772047     -3.645847      2.552169
  H       0.028316     -2.109946      2.852267
  H       1.374034     -2.484646      0.719552
  H      -0.168094     -4.282148     -0.274418
  H       0.404511     -5.359699      0.998278
  H       1.888531     -5.873907     -0.774734
  H       1.912735     -4.225159     -1.392984
  H       3.575172     -3.507582      0.110489
  H       4.047844     -5.190010     -0.090816
  H       2.700545     -5.772407      1.976360
  H       4.009019     -4.652849      2.331937
  H       1.527616     -4.174330      3.233363
  H       2.550058     -2.834602      2.727618
  H      -5.651961     -3.079714      6.237066
  H      -5.677840     -2.143063      4.710228
  H      -7.145969     -2.300462      5.690738
  H      -8.099618     -4.481750      6.203299
  H      -6.584816     -5.397787      6.358621
  H      -7.823745     -5.893799      5.176291
  H      -8.601170     -3.328376      4.034868
  H      -8.044140     -4.621515      3.000481
  H      -7.166865     -1.689251      2.977924
  H      -6.177512     -2.927254      2.210628
  H      -7.676719     -1.693000      0.673366
  H      -9.664352     -1.502300      2.246580
  H     -10.005855     -3.200073      1.932525
  H     -10.220288     -0.824139      0.044418
  H     -11.353553     -2.146450      0.302588
  H     -10.485536     -2.759283     -1.805080
  H      -8.918120     -2.020186     -1.502389
  H      -9.886426     -4.589960     -0.148600
  H      -8.804308     -4.558449     -1.535884
  H      -6.983215     -3.682482     -0.286570
  H      -7.780471     -4.711107      0.903891
  H      -3.210207     -5.880321      7.815618
  H      -2.787713     -4.343972      7.045775
  H      -4.190563     -5.279488      6.461899
  H      -2.090647     -8.287465      5.377116
  H      -2.490758     -7.946956      7.061350
  H      -3.737451     -7.748315      5.810616
  H      -0.691601     -6.339760      7.347556
  H      -0.161580     -6.655869      5.704535
  H      -0.631627     -3.916192      7.001779
  H      -0.548405     -4.104117      5.253229
  H       1.712056     -5.084874      5.426976
  H       1.475479     -4.478813      8.414158
  H       1.589627     -6.093527      7.703455
  H       3.813033     -5.332453      8.547457
  H       3.843246     -5.589109      6.801315
  H       4.998751     -3.462757      7.350406
  H       3.573517     -2.879497      8.215949
  H       3.632947     -1.886559      5.937981
  H       3.722848     -3.495516      5.212818
  H       1.386154     -2.637134      5.116915
  H       1.375575     -2.409335      6.868581
  N      -3.357693     -2.988466      4.978631
  N      -3.044589     -2.181756      5.842491
  H      -3.754999     -2.089172      6.593610
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655503-tJQF/orca E -5947.677758648282
  N      -3.235874     -3.351701      2.040558
  C      -3.592673     -4.048211      0.795478
  C      -3.231453     -5.505311      0.917368
  N      -3.773025     -6.014585      2.193229
  C      -5.218570     -6.317076      2.100636
  C      -5.863360     -6.103834      3.453690
  N      -5.528622     -4.772062      3.993948
  Mo     -3.639632     -4.292364      3.741032
  N      -2.449906     -5.689511      4.503185
  C      -1.823107     -6.540936      3.495674
  C      -2.959961     -7.149945      2.684987
  H      -1.194435     -7.319062      3.946097
  H      -1.161183     -5.946641      2.843117
  H      -3.578231     -7.779180      3.337523
  H      -2.605117     -7.763594      1.839934
  H      -6.949758     -6.211390      3.330084
  H      -5.550687     -6.890594      4.163704
  H      -5.666176     -5.621077      1.379178
  H      -5.377265     -7.344370      1.730994
  H      -3.039789     -3.631888     -0.056945
  H      -4.665358     -3.914610      0.564517
  H      -2.138063     -5.600513      0.949206
  H      -3.607537     -6.104682      0.070582
  C      -3.659461     -1.238115      0.771998
  C      -2.719226     -1.961992      1.757519
  C      -2.626423     -1.081049      2.997147
  C      -1.302464     -2.103646      1.135740
  C      -0.259571     -2.773416      2.027203
  C       0.980014     -3.285446      1.284317
  C       0.693353     -4.470359      0.356111
  C       1.917473     -4.802468     -0.520336
  C       3.247888     -4.508241      0.202750
  C       3.094009     -4.695636      1.711866
  C       2.079128     -3.690686      2.290331
  C      -6.262770     -2.828150      5.380333
  C      -6.695645     -4.085036      4.632867
  C      -7.367680     -5.022274      5.653755
  C      -7.715068     -3.695717      3.529548
  C      -7.210212     -2.664495      2.519136
  C      -8.036583     -2.565023      1.227181
  C      -9.528366     -2.309141      1.466999
  C     -10.243290     -1.936584      0.153070
  C      -9.632326     -2.655798     -1.068808
  C      -9.028483     -4.000112     -0.661449
  C      -7.851536     -3.797472      0.311354
  C      -3.172713     -5.350849      6.871519
  C      -2.277186     -6.146016      5.918095
  C      -2.688581     -7.626770      6.052438
  C      -0.788062     -5.981742      6.317795
  C      -0.228967     -4.564288      6.206008
  C       1.299996     -4.488718      6.270923
  C       1.879800     -5.048635      7.576519
  C       3.407717     -4.947900      7.612180
  C       3.885781     -3.513495      7.376163
  C       3.309190     -2.946401      6.076673
  C       1.783274     -3.048040      6.058637
  H      -4.676044     -1.183526      1.187355
  H      -3.708550     -1.714753     -0.214721
  H      -3.301435     -0.211289      0.618522
  H      -2.281968     -0.087260      2.679424
  H      -1.912982     -1.454811      3.736901
  H      -3.605080     -0.954561      3.476453
  H      -1.381102     -2.641839      0.179025
  H      -0.965416     -1.087480      0.871667
  H      -0.716778     -3.628418      2.558622
  H       0.066431     -2.076316      2.816375
  H       1.367144     -2.459115      0.659363
  H      -0.180830     -4.278213     -0.284672
  H       0.426871     -5.340938      0.984644
  H       1.876106     -5.862532     -0.816325
  H       1.871050     -4.220678     -1.454277
  H       3.564058     -3.471058      0.002168
  H       4.046243     -5.151931     -0.194817
  H       2.755999     -5.727092      1.909993
  H       4.062594     -4.591731      2.223269
  H       1.599212     -4.127596      3.182117
  H       2.596555     -2.782757      2.639517
  H      -5.652028     -3.086225      6.256249
  H      -5.710679     -2.128870      4.741286
  H      -7.161539     -2.311803      5.745472
  H      -8.145483     -4.472663      6.201394
  H      -6.632237     -5.387529      6.384906
  H      -7.851413     -5.888047      5.182882
  H      -8.615840     -3.316042      4.037637
  H      -8.044954     -4.607714      3.006966
  H      -7.180192     -1.670756      2.994261
  H      -6.166787     -2.903983      2.249409
  H      -7.647348     -1.687735      0.679580
  H      -9.667138     -1.510706      2.213479
  H      -9.985963     -3.213990      1.901058
  H     -10.191802     -0.847383     -0.000641
  H     -11.312593     -2.184462      0.238682
  H     -10.394268     -2.789737     -1.850548
  H      -8.841382     -2.031722     -1.517680
  H      -9.810298     -4.611334     -0.179974
  H      -8.697959     -4.568869     -1.543594
  H      -6.912452     -3.676850     -0.254897
  H      -7.728382     -4.707169      0.922622
  H      -3.180335     -5.856908      7.846082
  H      -2.810277     -4.332039      7.030111
  H      -4.207518     -5.312488      6.501244
  H      -2.115658     -8.303196      5.405589
  H      -2.515009     -7.949708      7.087950
  H      -3.759390     -7.748898      5.834318
  H      -0.698315     -6.352931      7.351354
  H      -0.177303     -6.666162      5.704603
  H      -0.647510     -3.924014      7.000863
  H      -0.559031     -4.118615      5.252499
  H       1.701944     -5.101148      5.438083
  H       1.454661     -4.476393      8.422503
  H       1.570366     -6.095674      7.720858
  H       3.790426     -5.328620      8.571891
  H       3.829403     -5.602263      6.828035
  H       4.985965     -3.473926      7.359603
  H       3.562260     -2.879211      8.220842
  H       3.625459     -1.900657      5.938250
  H       3.716869     -3.513304      5.220259
  H       1.380800     -2.655944      5.110528
  H       1.363154     -2.413802      6.861000
  N      -3.377125     -2.995684      5.007860
  N      -3.049594     -2.187631      5.862667
  H      -3.775115     -2.059827      6.598755
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655503-tJQF/orca E -5947.678113752654
  N      -3.216034     -3.376310      2.039022
  C      -3.590467     -4.063438      0.788698
  C      -3.241443     -5.524717      0.898911
  N      -3.781290     -6.038729      2.175287
  C      -5.227678     -6.346075      2.080834
  C      -5.879375     -6.134789      3.431438
  N      -5.548413     -4.801395      3.978721
  Mo     -3.656609     -4.310975      3.736724
  N      -2.458411     -5.705507      4.485401
  C      -1.827138     -6.556482      3.474480
  C      -2.961560     -7.172786      2.665343
  H      -1.196780     -7.331057      3.929413
  H      -1.167706     -5.962429      2.819697
  H      -3.574672     -7.805173      3.320228
  H      -2.605063     -7.785213      1.820583
  H      -6.964309     -6.246704      3.298434
  H      -5.568674     -6.923739      4.139713
  H      -5.675868     -5.652973      1.356681
  H      -5.385315     -7.373777      1.712040
  H      -3.043938     -3.648209     -0.068063
  H      -4.663919     -3.921859      0.568755
  H      -2.148438     -5.628156      0.924771
  H      -3.624921     -6.113475      0.048322
  C      -3.629525     -1.248845      0.777087
  C      -2.696620     -1.985198      1.759321
  C      -2.599202     -1.115850      3.007764
  C      -1.275390     -2.134229      1.148509
  C      -0.243469     -2.796697      2.060795
  C       1.002777     -3.325582      1.340810
  C       0.718577     -4.519387      0.422393
  C       1.952946     -4.875445     -0.431445
  C       3.275581     -4.583250      0.308206
  C       3.096988     -4.752288      1.817485
  C       2.082490     -3.730489      2.369289
  C      -6.288511     -2.888524      5.412971
  C      -6.717695     -4.128197      4.631423
  C      -7.393708     -5.087932      5.627396
  C      -7.733851     -3.711475      3.534975
  C      -7.229779     -2.651334      2.552903
  C      -8.049744     -2.522286      1.258758
  C      -9.544038     -2.277645      1.498593
  C     -10.254879     -1.873453      0.190688
  C      -9.632181     -2.555963     -1.047185
  C      -9.027115     -3.910105     -0.673357
  C      -7.857025     -3.731379      0.313775
  C      -3.158002     -5.384366      6.869018
  C      -2.260624     -6.159893      5.897304
  C      -2.648213     -7.647678      6.030463
  C      -0.770530     -5.973615      6.275196
  C      -0.239185     -4.544282      6.158516
  C       1.288992     -4.437091      6.208749
  C       1.890603     -4.980331      7.512180
  C       3.417187     -4.848885      7.535857
  C       3.865048     -3.405527      7.290495
  C       3.265685     -2.853650      5.993926
  C       1.741192     -2.986615      5.988845
  H      -4.646327     -1.187019      1.192543
  H      -3.683171     -1.720270     -0.212276
  H      -3.260545     -0.224656      0.629948
  H      -2.219052     -0.130485      2.703738
  H      -1.911184     -1.517701      3.758427
  H      -3.583218     -0.962358      3.469370
  H      -1.346894     -2.687879      0.199608
  H      -0.932326     -1.123408      0.872019
  H      -0.708079     -3.641640      2.600978
  H       0.077047     -2.086672      2.841298
  H       1.405828     -2.508848      0.713041
  H      -0.143169     -4.324831     -0.235183
  H       0.431630     -5.378713      1.057720
  H       1.906458     -5.939899     -0.711905
  H       1.926093     -4.306998     -1.374610
  H       3.604311     -3.551019      0.100511
  H       4.073896     -5.239625     -0.069163
  H       2.745695     -5.778614      2.020699
  H       4.059098     -4.651248      2.342108
  H       1.583354     -4.154284      3.257746
  H       2.603553     -2.823613      2.717160
  H      -5.660887     -3.167687      6.271554
  H      -5.753503     -2.163215      4.787587
  H      -7.187937     -2.395343      5.807739
  H      -8.181674     -4.551816      6.174319
  H      -6.663997     -5.461053      6.361327
  H      -7.865712     -5.949658      5.136525
  H      -8.638386     -3.348454      4.048623
  H      -8.056120     -4.612540      2.987362
  H      -7.210014     -1.669130      3.052981
  H      -6.183316     -2.877285      2.282562
  H      -7.661163     -1.630005      0.735260
  H      -9.687762     -1.498070      2.264443
  H     -10.000599     -3.195151      1.907152
  H     -10.209471     -0.779869      0.066929
  H     -11.323177     -2.131020      0.263311
  H     -10.388679     -2.671428     -1.837573
  H      -8.839928     -1.916841     -1.472664
  H      -9.810888     -4.537036     -0.215182
  H      -8.688024     -4.451760     -1.569623
  H      -6.913495     -3.596291     -0.242671
  H      -7.738653     -4.655866      0.904076
  H      -3.117028     -5.878574      7.849422
  H      -2.829539     -4.351182      7.009206
  H      -4.204003     -5.390587      6.528967
  H      -2.068185     -8.314088      5.377900
  H      -2.465653     -7.971332      7.064415
  H      -3.718371     -7.784783      5.815331
  H      -0.657508     -6.348680      7.305035
  H      -0.156269     -6.641970      5.646781
  H      -0.663468     -3.911792      6.956906
  H      -0.586727     -4.107906      5.206630
  H       1.696190     -5.043814      5.373938
  H       1.460276     -4.414538      8.360273
  H       1.604559     -6.033964      7.660953
  H       3.813578     -5.215917      8.495869
  H       3.847002     -5.498946      6.752267
  H       4.964548     -3.346125      7.261472
  H       3.538783     -2.774296      8.136766
  H       3.558587     -1.801074      5.852408
  H       3.678996     -3.413175      5.134946
  H       1.324108     -2.605921      5.041500
  H       1.315021     -2.357943      6.792700
  N      -3.406991     -3.003640      4.995503
  N      -3.077941     -2.179613      5.832786
  H      -3.816648     -2.012756      6.551333
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655503-tJQF/orca E -5947.678264456381
  N      -3.199076     -3.401731      2.034582
  C      -3.575843     -4.096027      0.786439
  C      -3.223081     -5.555726      0.899840
  N      -3.762195     -6.066936      2.178074
  C      -5.204953     -6.390781      2.076583
  C      -5.868003     -6.176248      3.420782
  N      -5.549142     -4.837375      3.966887
  Mo     -3.658108     -4.326914      3.737400
  N      -2.449775     -5.708015      4.493491
  C      -1.805422     -6.559686      3.486099
  C      -2.930931     -7.190884      2.676807
  H      -1.172148     -7.327821      3.947019
  H      -1.149050     -5.963190      2.831358
  H      -3.540525     -7.824827      3.333694
  H      -2.565517     -7.804567      1.837175
  H      -6.950591     -6.297343      3.279302
  H      -5.556401     -6.959521      4.134725
  H      -5.653642     -5.707687      1.343209
  H      -5.350040     -7.422597      1.714524
  H      -3.033402     -3.683420     -0.074354
  H      -4.650233     -3.958299      0.570805
  H      -2.129782     -5.656688      0.926541
  H      -3.604668     -6.146992      0.050395
  C      -3.643226     -1.273236      0.783240
  C      -2.688150     -2.010370      1.742018
  C      -2.558826     -1.143302      2.989371
  C      -1.283147     -2.159560      1.094854
  C      -0.217822     -2.794952      1.988522
  C       1.005577     -3.336492      1.238648
  C       0.697263     -4.560311      0.368036
  C       1.902785     -4.936587     -0.518275
  C       3.249200     -4.613056      0.163742
  C       3.125533     -4.736419      1.683288
  C       2.125066     -3.702462      2.239083
  C      -6.296897     -2.951984      5.434017
  C      -6.722459     -4.177396      4.626727
  C      -7.399981     -5.155391      5.603410
  C      -7.736002     -3.736743      3.536884
  C      -7.228363     -2.652278      2.582937
  C      -8.042279     -2.487798      1.288924
  C      -9.536661     -2.242918      1.529318
  C     -10.240875     -1.802509      0.228935
  C      -9.613525     -2.454019     -1.023543
  C      -9.017275     -3.821039     -0.682836
  C      -7.851596     -3.673672      0.315241
  C      -3.162938     -5.384467      6.873022
  C      -2.256714     -6.158811      5.906924
  C      -2.642123     -7.646712      6.042549
  C      -0.770024     -5.966853      6.296539
  C      -0.242606     -4.534493      6.184697
  C       1.282619     -4.416368      6.275295
  C       1.850531     -4.939017      7.602443
  C       3.374854     -4.794088      7.670230
  C       3.817331     -3.349379      7.421177
  C       3.252260     -2.817844      6.100531
  C       1.729477     -2.964769      6.050809
  H      -4.651014     -1.213497      1.220670
  H      -3.719075     -1.742221     -0.205501
  H      -3.277046     -0.248638      0.631326
  H      -2.161885     -0.165597      2.681834
  H      -1.871451     -1.560932      3.731704
  H      -3.534740     -0.970385      3.461504
  H      -1.377329     -2.735821      0.161172
  H      -0.957595     -1.152224      0.787467
  H      -0.659577     -3.627300      2.565542
  H       0.125951     -2.062325      2.737512
  H       1.378195     -2.536229      0.572233
  H      -0.188396     -4.390654     -0.264177
  H       0.439186     -5.400475      1.039918
  H       1.854495     -6.010087     -0.761177
  H       1.837921     -4.399488     -1.477664
  H       3.562710     -3.585816     -0.087075
  H       4.037917     -5.276571     -0.221147
  H       2.787114     -5.757554      1.929474
  H       4.105122     -4.614059      2.169382
  H       1.660496     -4.100224      3.157364
  H       2.652919     -2.782595      2.538564
  H      -5.660858     -3.247146      6.280993
  H      -5.769964     -2.210211      4.821204
  H      -7.196837     -2.473339      5.844499
  H      -8.193303     -4.629634      6.152663
  H      -6.673413     -5.537007      6.336214
  H      -7.865398     -6.011746      5.097443
  H      -8.642080     -3.385725      4.055780
  H      -8.054164     -4.625646      2.967652
  H      -7.213091     -1.683019      3.107892
  H      -6.180457     -2.870615      2.311761
  H      -7.648143     -1.584211      0.789760
  H      -9.679438     -1.482271      2.313986
  H      -9.998315     -3.168954      1.911752
  H     -10.192496     -0.706260      0.134267
  H     -11.309755     -2.060396      0.289424
  H     -10.365685     -2.545023     -1.821148
  H      -8.815262     -1.807731     -1.426034
  H      -9.806502     -4.455727     -0.245542
  H      -8.675539     -4.339318     -1.591748
  H      -6.904306     -3.530283     -0.232907
  H      -7.742486     -4.612467      0.884001
  H      -3.112635     -5.866952      7.858975
  H      -2.849873     -4.345263      7.001932
  H      -4.209654     -5.409765      6.536328
  H      -2.050907     -8.314539      5.401944
  H      -2.473874     -7.963622      7.080929
  H      -3.708459     -7.788488      5.811855
  H      -0.664562     -6.340515      7.327503
  H      -0.147160     -6.631571      5.672882
  H      -0.690916     -3.900907      6.968694
  H      -0.567721     -4.107076      5.221163
  H       1.717353     -5.030101      5.460056
  H       1.390619     -4.367200      8.430484
  H       1.569756     -5.993642      7.754281
  H       3.744531     -5.145124      8.646699
  H       3.833560     -5.449367      6.907924
  H       4.916693     -3.281206      7.422992
  H       3.460828     -2.711553      8.249902
  H       3.539245     -1.763982      5.956644
  H       3.696629     -3.382967      5.261217
  H       1.339337     -2.600185      5.085907
  H       1.273900     -2.330098      6.833314
  N      -3.439293     -3.014212      4.990739
  N      -3.127460     -2.174729      5.821077
  H      -3.881151     -1.982313      6.515847
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655503-tJQF/orca E -5947.678409083619
  N      -3.221066     -3.367685      2.079108
  C      -3.613115     -4.044716      0.826976
  C      -3.266817     -5.507633      0.917250
  N      -3.798749     -6.032618      2.192870
  C      -5.241186     -6.352781      2.094729
  C      -5.896687     -6.153050      3.444576
  N      -5.567115     -4.824667      4.007051
  Mo     -3.674495     -4.314532      3.773738
  N      -2.462654     -5.708325      4.503102
  C      -1.833143     -6.550619      3.477582
  C      -2.968342     -7.165695      2.671381
  H      -1.198858     -7.328475      3.919222
  H      -1.182156     -5.946364      2.825052
  H      -3.576856     -7.803660      3.325178
  H      -2.612417     -7.770659      1.821377
  H      -6.980678     -6.262789      3.305064
  H      -5.588866     -6.947082      4.148201
  H      -5.690217     -5.658634      1.371675
  H      -5.389278     -7.379742      1.720509
  H      -3.077070     -3.623170     -0.033561
  H      -4.689264     -3.898014      0.625774
  H      -2.174161     -5.615611      0.933887
  H      -3.659280     -6.085376      0.063493
  C      -3.653093     -1.216280      0.865878
  C      -2.696425     -1.980137      1.801115
  C      -2.541653     -1.137419      3.061658
  C      -1.300804     -2.132530      1.134483
  C      -0.230874     -2.787405      2.008090
  C       0.978544     -3.332818      1.238932
  C       0.652103     -4.549499      0.365345
  C       1.843666     -4.926615     -0.538622
  C       3.200110     -4.614206      0.127831
  C       3.095489     -4.746584      1.648042
  C       2.108708     -3.710296      2.222643
  C      -6.325889     -2.929173      5.459171
  C      -6.742898     -4.158623      4.654596
  C      -7.435361     -5.129253      5.628978
  C      -7.739974     -3.724874      3.547530
  C      -7.210254     -2.654865      2.590652
  C      -7.987190     -2.518376      1.271522
  C      -9.489468     -2.280501      1.463603
  C     -10.158049     -1.869826      0.135212
  C      -9.489192     -2.539232     -1.085465
  C      -8.894476     -3.895376     -0.701784
  C      -7.759437     -3.720392      0.326333
  C      -3.145789     -5.393106      6.887543
  C      -2.256474     -6.170353      5.909784
  C      -2.648195     -7.655951      6.048692
  C      -0.763325     -5.984073      6.282640
  C      -0.233786     -4.553275      6.162384
  C       1.291117     -4.434418      6.247624
  C       1.862798     -4.942157      7.578723
  C       3.386455     -4.791440      7.642766
  C       3.822845     -3.347615      7.379412
  C       3.255378     -2.831965      6.053767
  C       1.733374     -2.984624      6.006576
  H      -4.657278     -1.159721      1.310614
  H      -3.738988     -1.663869     -0.131537
  H      -3.280839     -0.191346      0.733289
  H      -2.119179     -0.165499      2.770856
  H      -1.865091     -1.587705      3.793938
  H      -3.511506     -0.948008      3.538637
  H      -1.410189     -2.696349      0.195379
  H      -0.971781     -1.123572      0.837354
  H      -0.676527     -3.620929      2.580582
  H       0.129123     -2.065750      2.759472
  H       1.346595     -2.531381      0.571765
  H      -0.240665     -4.371384     -0.253738
  H       0.400174     -5.392140      1.035757
  H       1.787111     -5.998253     -0.786372
  H       1.769151     -4.383545     -1.493552
  H       3.514951     -3.587083     -0.120115
  H       3.980176     -5.279072     -0.271237
  H       2.753684     -5.766768      1.892043
  H       4.081734     -4.632774      2.121801
  H       1.653273     -4.110141      3.144111
  H       2.645835     -2.795653      2.519858
  H      -5.698127     -3.220097      6.312647
  H      -5.793142     -2.192219      4.846946
  H      -7.229762     -2.447380      5.856285
  H      -8.231736     -4.597010      6.167001
  H      -6.718643     -5.510800      6.370848
  H      -7.899519     -5.985377      5.122709
  H      -8.651951     -3.364569      4.048968
  H      -8.050595     -4.618570      2.982533
  H      -7.213612     -1.676868      3.098552
  H      -6.154346     -2.874415      2.353050
  H      -7.584241     -1.621041      0.768434
  H      -9.660597     -1.507183      2.229387
  H      -9.955115     -3.203170      1.848305
  H     -10.115275     -0.775476      0.021584
  H     -11.225754     -2.135995      0.168825
  H     -10.216115     -2.649900     -1.903334
  H      -8.683091     -1.895232     -1.474913
  H      -9.691698     -4.526643     -0.275040
  H      -8.523084     -4.427829     -1.590237
  H      -6.798405     -3.579759     -0.197187
  H      -7.659739     -4.647004      0.916200
  H      -3.088002     -5.877634      7.871753
  H      -2.825627     -4.356069      7.013323
  H      -4.196290     -5.410663      6.562993
  H      -2.064949     -8.325965      5.404480
  H      -2.473409     -7.972224      7.085919
  H      -3.716407     -7.793599      5.826241
  H      -0.647131     -6.355830      7.312967
  H      -0.150398     -6.650369      5.651911
  H      -0.679075     -3.916149      6.944692
  H      -0.561736     -4.130929      5.197869
  H       1.724738     -5.055642      5.438091
  H       1.402518     -4.363261      8.401063
  H       1.585914     -5.995785      7.741118
  H       3.758535     -5.131732      8.621696
  H       3.845828     -5.451515      6.885530
  H       4.921547     -3.274785      7.380215
  H       3.463060     -2.703632      8.201422
  H       3.538040     -1.778887      5.898796
  H       3.701059     -3.404492      5.220734
  H       1.341552     -2.631673      5.038327
  H       1.276664     -2.343631      6.782792
  N      -3.446548     -3.023789      5.047338
  N      -3.132307     -2.194066      5.888485
  H      -3.884616     -1.998415      6.580146
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655503-tJQF/orca E -5947.678541484938
  N      -3.202352     -3.381446      2.054493
  C      -3.598024     -4.057906      0.804619
  C      -3.258567     -5.522172      0.897194
  N      -3.794906     -6.041660      2.173219
  C      -5.238052     -6.356066      2.073632
  C      -5.893893     -6.151148      3.422579
  N      -5.558098     -4.824799      3.984102
  Mo     -3.663823     -4.321481      3.750439
  N      -2.457634     -5.718718      4.483789
  C      -1.832785     -6.565698      3.460979
  C      -2.970894     -7.176773      2.656141
  H      -1.202020     -7.345926      3.904051
  H      -1.179037     -5.964722      2.808052
  H      -3.583747     -7.809361      3.311020
  H      -2.617290     -7.786034      1.808004
  H      -6.978725     -6.254099      3.283663
  H      -5.590741     -6.945712      4.127736
  H      -5.683208     -5.661767      1.348507
  H      -5.388824     -7.383418      1.701417
  H      -3.061285     -3.638428     -0.056461
  H      -4.673824     -3.906441      0.605319
  H      -2.166701     -5.636197      0.914616
  H      -3.654022     -6.099584      0.044519
  C      -3.614653     -1.239480      0.825103
  C      -2.668961     -1.998561      1.775210
  C      -2.523985     -1.150916      3.033225
  C      -1.266015     -2.155221      1.123947
  C      -0.208161     -2.809875      2.012113
  C       1.013704     -3.352782      1.261390
  C       0.704124     -4.569306      0.382026
  C       1.910120     -4.941063     -0.504493
  C       3.255231     -4.624511      0.182155
  C       3.129040     -4.759131      1.700429
  C       2.130251     -3.727377      2.261591
  C      -6.303495     -2.932028      5.446259
  C      -6.727968     -4.159103      4.642743
  C      -7.409935     -5.132136      5.622544
  C      -7.739036     -3.723566      3.548320
  C      -7.224885     -2.649027      2.588149
  C      -8.027520     -2.502811      1.285603
  C      -9.523834     -2.256743      1.510387
  C     -10.218458     -1.837647      0.198371
  C      -9.580953     -2.507464     -1.038250
  C      -8.986451     -3.868112     -0.671075
  C      -7.827672     -3.702417      0.331459
  C      -3.150418     -5.413461      6.867354
  C      -2.254623     -6.182104      5.889734
  C      -2.635428     -7.670820      6.021609
  C      -0.762853     -5.986364      6.265020
  C      -0.245668     -4.551112      6.150140
  C       1.277639     -4.417847      6.240982
  C       1.849513     -4.922323      7.573004
  C       3.370869     -4.754490      7.643617
  C       3.791668     -3.305274      7.385599
  C       3.224941     -2.793519      6.058415
  C       1.705210     -2.963179      6.003775
  H      -4.624849     -1.183191      1.255693
  H      -3.686339     -1.692312     -0.171500
  H      -3.242902     -0.214430      0.692600
  H      -2.087773     -0.184538      2.744471
  H      -1.862473     -1.605401      3.776422
  H      -3.498379     -0.950501      3.495616
  H      -1.364530     -2.719014      0.183991
  H      -0.932641     -1.146572      0.830463
  H      -0.662995     -3.644313      2.576346
  H       0.139776     -2.089154      2.769885
  H       1.389555     -2.550334      0.599781
  H      -0.180085     -4.393706     -0.249779
  H       0.446109     -5.413683      1.047897
  H       1.861110     -6.012538     -0.754311
  H       1.847847     -4.397073     -1.459736
  H       3.569479     -3.595800     -0.059759
  H       4.043670     -5.285559     -0.206479
  H       2.787451     -5.780740      1.938506
  H       4.107781     -4.642339      2.188666
  H       1.662531     -4.129764      3.175826
  H       2.659468     -2.811128      2.567796
  H      -5.665908     -3.224830      6.291570
  H      -5.778831     -2.192529      4.830461
  H      -7.203629     -2.452358      5.854219
  H      -8.198529     -4.600829      6.172659
  H      -6.684465     -5.517476      6.353763
  H      -7.882093     -5.985458      5.119075
  H      -8.644576     -3.366086      4.063191
  H      -8.056828     -4.615676      2.984830
  H      -7.217072     -1.674104      3.101604
  H      -6.174142     -2.868962      2.329495
  H      -7.629627     -1.605723      0.777960
  H      -9.674163     -1.485474      2.282452
  H      -9.986540     -3.178099      1.901640
  H     -10.171503     -0.743274      0.086986
  H     -11.286748     -2.097440      0.254627
  H     -10.326123     -2.610840     -1.840434
  H      -8.779288     -1.867615     -1.443394
  H      -9.777738     -4.495280     -0.227633
  H      -8.638614     -4.401009     -1.568676
  H      -6.878241     -3.565236     -0.213454
  H      -7.719471     -4.631268      0.916203
  H      -3.095567     -5.903352      7.848880
  H      -2.834479     -4.376102      6.999568
  H      -4.199726     -5.432162      6.538383
  H      -2.045056     -8.333424      5.376048
  H      -2.460861     -7.989743      7.057990
  H      -3.701841     -7.815872      5.795799
  H      -0.644577     -6.360557      7.294256
  H      -0.144712     -6.645594      5.632191
  H      -0.699882     -3.919866      6.932044
  H      -0.574246     -4.129061      5.185635
  H       1.720647     -5.033008      5.431877
  H       1.379328     -4.350353      8.394585
  H       1.583584     -5.979159      7.731924
  H       3.743014     -5.093327      8.622926
  H       3.840565     -5.407153      6.886297
  H       4.889305     -3.219259      7.392513
  H       3.419706     -2.667528      8.207040
  H       3.496497     -1.737162      5.906466
  H       3.680994     -3.359599      5.226586
  H       1.313585     -2.612813      5.034563
  H       1.237875     -2.328575      6.778960
  N      -3.432609     -3.029092      5.021939
  N      -3.118152     -2.197727      5.861413
  H      -3.870271     -2.001904      6.552751
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655503-tJQF/orca E -5947.678577651355
  N      -3.199577     -3.382990      2.059698
  C      -3.591404     -4.055940      0.806748
  C      -3.248468     -5.519785      0.895644
  N      -3.787695     -6.044413      2.168666
  C      -5.228623     -6.366642      2.062358
  C      -5.891087     -6.167952      3.409002
  N      -5.562859     -4.842216      3.976159
  Mo     -3.670510     -4.325832      3.751605
  N      -2.456892     -5.717336      4.483846
  C      -1.826587     -6.559877      3.461139
  C      -2.960057     -7.175975      2.653618
  H      -1.191424     -7.336467      3.904552
  H      -1.175546     -5.953803      2.810143
  H      -3.571748     -7.811561      3.306668
  H      -2.601364     -7.783332      1.806118
  H      -6.975035     -6.274303      3.265852
  H      -5.587785     -6.963340      4.113264
  H      -5.674993     -5.674146      1.336377
  H      -5.371699     -7.394396      1.688112
  H      -3.054043     -3.631562     -0.051543
  H      -4.667339     -3.906784      0.606158
  H      -2.156431     -5.631486      0.915604
  H      -3.640317     -6.095444      0.040096
  C      -3.600105     -1.229576      0.844506
  C      -2.657853     -2.002718      1.787009
  C      -2.500579     -1.165813      3.050615
  C      -1.258185     -2.168016      1.131038
  C      -0.205960     -2.836144      2.015713
  C       1.010284     -3.387072      1.262482
  C       0.687781     -4.595472      0.376837
  C       1.889675     -4.974727     -0.512124
  C       3.238096     -4.675149      0.175568
  C       3.111420     -4.816708      1.693166
  C       2.123258     -3.778124      2.260467
  C      -6.318724     -2.971498      5.461337
  C      -6.736998     -4.188084      4.639210
  C      -7.420134     -5.176368      5.603182
  C      -7.745313     -3.739117      3.547222
  C      -7.231875     -2.645501      2.608099
  C      -8.026020     -2.483199      1.302062
  C      -9.525430     -2.250256      1.520268
  C     -10.214029     -1.815237      0.210310
  C      -9.563415     -2.460781     -1.032251
  C      -8.962540     -3.823279     -0.682667
  C      -7.811532     -3.665711      0.329974
  C      -3.145957     -5.418230      6.870840
  C      -2.247467     -6.178732      5.889371
  C      -2.615819     -7.670513      6.021442
  C      -0.754891     -5.972773      6.257936
  C      -0.247966     -4.534282      6.140469
  C       1.274256     -4.388126      6.232762
  C       1.847749     -4.882280      7.567923
  C       3.366983     -4.698362      7.642487
  C       3.773022     -3.245606      7.381286
  C       3.206511     -2.744791      6.049983
  C       1.688842     -2.930523      5.989849
  H      -4.610499     -1.173606      1.274850
  H      -3.672872     -1.672279     -0.156631
  H      -3.224486     -0.204647      0.722268
  H      -2.048303     -0.204574      2.769663
  H      -1.847164     -1.637546      3.790166
  H      -3.472166     -0.953699      3.514078
  H      -1.363375     -2.727017      0.188784
  H      -0.917272     -1.160612      0.841820
  H      -0.669455     -3.668836      2.575565
  H       0.148682     -2.122638      2.777187
  H       1.393789     -2.585005      0.604678
  H      -0.195002     -4.407160     -0.253423
  H       0.421498     -5.440739      1.038361
  H       1.829862     -6.044414     -0.767350
  H       1.832687     -4.425272     -1.464614
  H       3.562272     -3.648172     -0.060814
  H       4.019905     -5.341631     -0.217218
  H       2.759690     -5.836107      1.925924
  H       4.091578     -4.712443      2.181436
  H       1.651769     -4.180639      3.172933
  H       2.661555     -2.868655      2.571421
  H      -5.680999     -3.274691      6.302817
  H      -5.796421     -2.220498      4.857179
  H      -7.221522     -2.501770      5.874906
  H      -8.211358     -4.654590      6.158547
  H      -6.695997     -5.570744      6.330927
  H      -7.889310     -6.023317      5.086073
  H      -8.654824     -3.394572      4.063875
  H      -8.056684     -4.622947      2.967463
  H      -7.234750     -1.679021      3.137320
  H      -6.177742     -2.853582      2.353580
  H      -7.630157     -1.575382      0.812228
  H      -9.686200     -1.492321      2.303398
  H      -9.984700     -3.180690      1.893751
  H     -10.174431     -0.718893      0.116524
  H     -11.280784     -2.083630      0.255137
  H     -10.302053     -2.555629     -1.841525
  H      -8.762872     -1.809439     -1.421094
  H      -9.752605     -4.462427     -0.254324
  H      -8.605338     -4.339802     -1.586161
  H      -6.859595     -3.513193     -0.206532
  H      -7.700357     -4.602884      0.900572
  H      -3.082355     -5.907691      7.852035
  H      -2.839623     -4.377902      7.001680
  H      -4.196643     -5.446698      6.546694
  H      -2.021073     -8.328343      5.374854
  H      -2.437143     -7.988075      7.057515
  H      -3.681418     -7.824083      5.797296
  H      -0.628668     -6.346435      7.286452
  H      -0.135926     -6.627610      5.621231
  H      -0.708152     -3.904509      6.920042
  H      -0.578598     -4.116848      5.174679
  H       1.724261     -5.002600      5.426862
  H       1.369127     -4.312551      8.386267
  H       1.592141     -5.941284      7.729432
  H       3.739825     -5.030320      8.623910
  H       3.845717     -5.348325      6.888444
  H       4.869620     -3.147399      7.392721
  H       3.390250     -2.609328      8.198966
  H       3.467598     -1.686190      5.895091
  H       3.672236     -3.309102      5.222221
  H       1.297547     -2.588949      5.017325
  H       1.211923     -2.296671      6.759917
  N      -3.453676     -3.032325      5.025324
  N      -3.148859     -2.196445      5.864107
  H      -3.904017     -2.009630      6.555187
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655503-tJQF/orca E -5947.678601482443
  N      -3.203060     -3.388882      2.060101
  C      -3.600453     -4.061215      0.808648
  C      -3.259227     -5.525467      0.896927
  N      -3.797202     -6.048483      2.171274
  C      -5.237955     -6.371366      2.066194
  C      -5.899295     -6.172012      3.413109
  N      -5.568876     -4.846768      3.979832
  Mo     -3.676727     -4.328693      3.753438
  N      -2.460952     -5.719037      4.484748
  C      -1.833833     -6.562660      3.461061
  C      -2.969355     -7.179403      2.657142
  H      -1.196932     -7.338632      3.902822
  H      -1.184982     -5.956505      2.807895
  H      -3.580388     -7.813063      3.312697
  H      -2.612585     -7.788882      1.810291
  H      -6.983440     -6.276392      3.270775
  H      -5.596935     -6.967697      4.117505
  H      -5.685341     -5.679577      1.340077
  H      -5.380588     -7.399542      1.692931
  H      -3.066324     -3.636787     -0.051572
  H      -4.677106     -3.911252      0.612717
  H      -2.167449     -5.639186      0.914237
  H      -3.654309     -6.100889      0.042715
  C      -3.606998     -1.236464      0.846088
  C      -2.661623     -2.009396      1.785701
  C      -2.499271     -1.172726      3.048767
  C      -1.264132     -2.174173      1.124025
  C      -0.205527     -2.833131      2.007787
  C       1.011601     -3.379972      1.253034
  C       0.694200     -4.594250      0.373363
  C       1.895832     -4.969386     -0.517799
  C       3.244327     -4.658109      0.164394
  C       3.123219     -4.794243      1.682884
  C       2.130332     -3.759527      2.249012
  C      -6.321755     -2.976495      5.466540
  C      -6.742382     -4.190870      4.642598
  C      -7.429783     -5.177991      5.605157
  C      -7.747432     -3.737318      3.549374
  C      -7.225826     -2.648301      2.609452
  C      -8.016569     -2.483835      1.301498
  C      -9.514534     -2.239542      1.517160
  C     -10.198793     -1.804102      0.205073
  C      -9.551748     -2.458677     -1.034553
  C      -8.961124     -3.824216     -0.679380
  C      -7.809309     -3.670652      0.332871
  C      -3.141576     -5.414918      6.873810
  C      -2.248049     -6.178628      5.890506
  C      -2.619433     -7.669355      6.026252
  C      -0.753219     -5.976295      6.254544
  C      -0.242683     -4.539370      6.135947
  C       1.279446     -4.394600      6.233673
  C       1.846521     -4.884098      7.573334
  C       3.365063     -4.698253      7.655758
  C       3.770303     -3.245650      7.393012
  C       3.212339     -2.750255      6.056158
  C       1.695301     -2.937933      5.986558
  H      -4.617694     -1.185913      1.276480
  H      -3.677888     -1.676917     -0.156255
  H      -3.235769     -0.209595      0.726571
  H      -2.040101     -0.214694      2.768244
  H      -1.849473     -1.649960      3.787995
  H      -3.469561     -0.954539      3.512045
  H      -1.371373     -2.738425      0.185103
  H      -0.928910     -1.166627      0.828729
  H      -0.663525     -3.665502      2.572481
  H       0.147606     -2.115009      2.765579
  H       1.387827     -2.578300      0.590483
  H      -0.191722     -4.414288     -0.254858
  H       0.435642     -5.438682      1.039036
  H       1.842244     -6.040526     -0.768334
  H       1.832414     -4.424319     -1.472425
  H       3.560903     -3.629925     -0.077106
  H       4.029384     -5.320887     -0.228199
  H       2.778422     -5.814813      1.920817
  H       4.104239     -4.682014      2.167667
  H       1.664510     -4.160947      3.164893
  H       2.663688     -2.845122      2.554137
  H      -5.683980     -3.282692      6.306895
  H      -5.798714     -2.225302      4.863232
  H      -7.223600     -2.505858      5.881122
  H      -8.218397     -4.653701      6.161827
  H      -6.707058     -5.577002      6.331819
  H      -7.903137     -6.021692      5.086576
  H      -8.655145     -3.386635      4.065095
  H      -8.063714     -4.619672      2.970179
  H      -7.224178     -1.680827      3.136850
  H      -6.172329     -2.863226      2.357275
  H      -7.613340     -1.580106      0.810102
  H      -9.670899     -1.478088      2.297768
  H      -9.980713     -3.165583      1.893013
  H     -10.151579     -0.708386      0.107440
  H     -11.267434     -2.064986      0.249935
  H     -10.290124     -2.550684     -1.844402
  H      -8.745821     -1.814772     -1.424778
  H      -9.755955     -4.455776     -0.248539
  H      -8.607456     -4.347103     -1.580608
  H      -6.856504     -3.525869     -0.204265
  H      -7.703802     -4.606656      0.906484
  H      -3.077085     -5.903907      7.855169
  H      -2.832268     -4.375234      7.002832
  H      -4.193274     -5.440327      6.552594
  H      -2.027439     -8.329941      5.380077
  H      -2.439564     -7.984991      7.062716
  H      -3.685858     -7.821054      5.804519
  H      -0.624553     -6.350080      7.282727
  H      -0.138599     -6.633013      5.615597
  H      -0.704623     -3.907200      6.912557
  H      -0.569029     -4.123028      5.168336
  H       1.732633     -5.012382      5.432080
  H       1.362699     -4.312492      8.387344
  H       1.590996     -5.942883      7.736466
  H       3.733071     -5.027260      8.640003
  H       3.848597     -5.349486      6.905848
  H       4.866583     -3.145110      7.412187
  H       3.380013     -2.607821      8.205960
  H       3.473165     -1.691894      5.899129
  H       3.684539     -3.316941      5.233632
  H       1.310237     -2.601360      5.009947
  H       1.212701     -2.300693      6.750345
  N      -3.460550     -3.033525      5.025834
  N      -3.157834     -2.194026      5.861810
  H      -3.911259     -2.011975      6.556283
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655503-tJQF/orca E -5947.678611430080
  N      -3.201178     -3.385573      2.059170
  C      -3.604300     -4.054093      0.807567
  C      -3.265267     -5.518926      0.891873
  N      -3.801554     -6.043198      2.166434
  C      -5.242287     -6.365706      2.062890
  C      -5.900956     -6.169506      3.411349
  N      -5.567953     -4.846207      3.980702
  Mo     -3.676258     -4.326709      3.751450
  N      -2.458534     -5.717563      4.477872
  C      -1.835434     -6.559715      3.450716
  C      -2.973646     -7.174871      2.649825
  H      -1.196890     -7.336761      3.888147
  H      -1.189117     -5.952222      2.796203
  H      -3.583684     -7.807847      3.306988
  H      -2.619728     -7.784786      1.802072
  H      -6.985484     -6.271652      3.270607
  H      -5.598787     -6.967392      4.113320
  H      -5.691111     -5.672089      1.339324
  H      -5.385321     -7.393033      1.687463
  H      -3.073065     -3.628024     -0.053517
  H      -4.681447     -3.902381      0.616226
  H      -2.173686     -5.634906      0.906089
  H      -3.663791     -6.092200      0.037842
  C      -3.600971     -1.230032      0.850033
  C      -2.655824     -2.007673      1.786211
  C      -2.486418     -1.173597      3.050066
  C      -1.260704     -2.176729      1.120100
  C      -0.201685     -2.836353      2.002670
  C       1.013068     -3.387133      1.247275
  C       0.692239     -4.604028      0.372289
  C       1.891593     -4.983797     -0.520073
  C       3.241884     -4.672009      0.158387
  C       3.123708     -4.802732      1.677582
  C       2.133515     -3.764584      2.242177
  C      -6.321412     -2.976707      5.470071
  C      -6.741159     -4.190712      4.645109
  C      -7.427781     -5.178768      5.607334
  C      -7.746786     -3.737432      3.552384
  C      -7.225723     -2.648606      2.611922
  C      -8.016539     -2.485091      1.303747
  C      -9.514371     -2.240421      1.519900
  C     -10.199762     -1.806927      0.207748
  C      -9.554227     -2.463954     -1.031355
  C      -8.963354     -3.828829     -0.674019
  C      -7.809659     -3.672606      0.335580
  C      -3.136840     -5.418459      6.867593
  C      -2.243891     -6.180021      5.882343
  C      -2.613846     -7.671413      6.015534
  C      -0.748791     -5.977035      6.245197
  C      -0.241266     -4.538920      6.132511
  C       1.280072     -4.389888      6.236550
  C       1.843018     -4.881755      7.577157
  C       3.360135     -4.688695      7.668080
  C       3.758837     -3.232847      7.413642
  C       3.206881     -2.735904      6.074888
  C       1.691288     -2.930875      5.995352
  H      -4.612135     -1.182499      1.279671
  H      -3.670401     -1.665785     -0.154547
  H      -3.230795     -0.202177      0.735791
  H      -2.019024     -0.219171      2.770980
  H      -1.840731     -1.658045      3.788336
  H      -3.454730     -0.948327      3.513884
  H      -1.371989     -2.742519      0.182649
  H      -0.924694     -1.170148      0.822273
  H      -0.661002     -3.666537      2.569582
  H       0.154064     -2.117956      2.758980
  H       1.388839     -2.588134      0.581215
  H      -0.194845     -4.425021     -0.254586
  H       0.433924     -5.445970      1.041222
  H       1.835995     -6.055702     -0.766951
  H       1.827094     -4.441869     -1.476438
  H       3.559301     -3.645026     -0.087234
  H       4.025373     -5.337006     -0.233632
  H       2.777796     -5.821952      1.919784
  H       4.105910     -4.690464      2.160009
  H       1.669338     -4.161859      3.160744
  H       2.668645     -2.849645      2.542665
  H      -5.681142     -3.283203      6.308511
  H      -5.801709     -2.223336      4.866824
  H      -7.223419     -2.508552      5.887172
  H      -8.214122     -4.654354      6.167094
  H      -6.703697     -5.580363      6.331286
  H      -7.903915     -6.020478      5.088115
  H      -8.654084     -3.386723      4.068870
  H      -8.063505     -4.619904      2.973492
  H      -7.224631     -1.680811      3.138773
  H      -6.172053     -2.863119      2.359864
  H      -7.613170     -1.581624      0.811900
  H      -9.670276     -1.477988      2.299660
  H      -9.980278     -3.165954      1.897380
  H     -10.152521     -0.711375      0.108105
  H     -11.268436     -2.067496      0.254231
  H     -10.293346     -2.557068     -1.840419
  H      -8.748422     -1.821044     -1.423617
  H      -9.757425     -4.459234     -0.240036
  H      -8.611408     -4.354145     -1.574528
  H      -6.858451     -3.526874     -0.204118
  H      -7.701025     -4.608002      0.909681
  H      -3.073084     -5.910062      7.847680
  H      -2.827060     -4.379060      6.999025
  H      -4.188591     -5.441949      6.546292
  H      -2.021951     -8.330216      5.367460
  H      -2.432724     -7.988968      7.051238
  H      -3.680427     -7.823688      5.794626
  H      -0.617899     -6.355112      7.271537
  H      -0.134707     -6.630124      5.602120
  H      -0.707694     -3.910088      6.909252
  H      -0.565199     -4.120171      5.165077
  H       1.738666     -5.003579      5.434908
  H       1.352043     -4.315881      8.390947
  H       1.591743     -5.942432      7.734707
  H       3.725082     -5.020317      8.652600
  H       3.850599     -5.334100      6.917576
  H       4.854322     -3.125695      7.441002
  H       3.358780     -2.600663      8.226311
  H       3.463250     -1.675741      5.922685
  H       3.687306     -3.297505      5.253561
  H       1.310628     -2.594074      5.017131
  H       1.200989     -2.297435      6.757484
  N      -3.456930     -3.034370      5.025400
  N      -3.154272     -2.194457      5.860790
  H      -3.903837     -2.020331      6.561613
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655503-tJQF/orca E -5947.678616074021
  N      -3.201121     -3.392314      2.059076
  C      -3.604893     -4.061328      0.807886
  C      -3.266781     -5.526240      0.893636
  N      -3.804114     -6.048753      2.168456
  C      -5.244899     -6.370549      2.064305
  C      -5.903794     -6.173764      3.412514
  N      -5.569852     -4.850642      3.981681
  Mo     -3.678328     -4.331346      3.751688
  N      -2.460579     -5.720846      4.479870
  C      -1.838429     -6.564310      3.453465
  C      -2.977164     -7.180170      2.653823
  H      -1.199343     -7.341007      3.890861
  H      -1.192690     -5.957673      2.797630
  H      -3.587484     -7.811383      3.312410
  H      -2.623875     -7.792195      1.807311
  H      -6.988387     -6.275067      3.271621
  H      -5.602537     -6.971861      4.114618
  H      -5.693331     -5.676786      1.340656
  H      -5.388221     -7.397850      1.688874
  H      -3.073859     -3.635980     -0.053593
  H      -4.682027     -3.909552      0.616537
  H      -2.175278     -5.643005      0.908203
  H      -3.665506     -6.100299      0.040224
  C      -3.603343     -1.237878      0.849012
  C      -2.656965     -2.013991      1.785438
  C      -2.488568     -1.178634      3.048626
  C      -1.261681     -2.181792      1.118700
  C      -0.200688     -2.837759      2.001531
  C       1.015296     -3.386084      1.246374
  C       0.697676     -4.605960      0.374335
  C       1.897377     -4.983802     -0.518365
  C       3.247308     -4.666233      0.158166
  C       3.131049     -4.793714      1.677778
  C       2.138148     -3.757387      2.240905
  C      -6.321934     -2.981959      5.473039
  C      -6.742777     -4.194328      4.646125
  C      -7.431336     -5.182926      5.606385
  C      -7.746739     -3.738175      3.553196
  C      -7.224403     -2.646562      2.616650
  C      -8.012775     -2.479281      1.307461
  C      -9.510964     -2.235010      1.521511
  C     -10.194136     -1.798329      0.209292
  C      -9.547027     -2.453017     -1.030257
  C      -8.956686     -3.818563     -0.674685
  C      -7.803920     -3.663912      0.336114
  C      -3.139172     -5.418100      6.868859
  C      -2.246148     -6.181379      5.885051
  C      -2.615776     -7.672685      6.020602
  C      -0.751026     -5.977556      6.246518
  C      -0.244406     -4.539628      6.130894
  C       1.276962     -4.389316      6.232772
  C       1.842334     -4.879388      7.573061
  C       3.359189     -4.683487      7.662118
  C       3.754630     -3.226955      7.406648
  C       3.201187     -2.732434      6.067618
  C       1.685949     -2.930113      5.989287
  H      -4.615383     -1.194827      1.277100
  H      -3.669299     -1.672053     -0.156509
  H      -3.237014     -0.208401      0.737203
  H      -2.022679     -0.223763      2.768612
  H      -1.842040     -1.661458      3.787263
  H      -3.457094     -0.954639      3.512588
  H      -1.372782     -2.749475      0.182441
  H      -0.927937     -1.175101      0.818576
  H      -0.657672     -3.668551      2.569518
  H       0.153224     -2.117810      2.757255
  H       1.387821     -2.587334      0.578212
  H      -0.190707     -4.431312     -0.251985
  H       0.442703     -5.447299      1.045277
  H       1.844867     -6.056374     -0.763040
  H       1.830289     -4.444129     -1.475835
  H       3.561292     -3.638845     -0.090206
  H       4.032579     -5.329581     -0.233108
  H       2.788655     -5.813458      1.922896
  H       4.113373     -4.677284      2.158997
  H       1.676618     -4.153688      3.161172
  H       2.670565     -2.839864      2.538293
  H      -5.682485     -3.290471      6.311404
  H      -5.801264     -2.228144      4.871235
  H      -7.223549     -2.513385      5.890545
  H      -8.216061     -4.657917      6.167854
  H      -6.707763     -5.587911      6.328967
  H      -7.909862     -6.022180      5.085369
  H      -8.654718     -3.388838      4.069465
  H      -8.062924     -4.619033      2.971459
  H      -7.224298     -1.680249      3.146233
  H      -6.170225     -2.860008      2.365852
  H      -7.608304     -1.574415      0.819094
  H      -9.668191     -1.474456      2.302860
  H      -9.977640     -3.161335      1.896121
  H     -10.146277     -0.702576      0.112069
  H     -11.263035     -2.058386      0.253667
  H     -10.284994     -2.544311     -1.840590
  H      -8.740621     -1.809404     -1.420185
  H      -9.751170     -4.449663     -0.242439
  H      -8.603944     -4.342606     -1.575638
  H      -6.852630     -3.515419     -0.202690
  H      -7.694253     -4.600930      0.907420
  H      -3.076624     -5.908628      7.849567
  H      -2.828671     -4.378728      6.999219
  H      -4.190705     -5.440942      6.546827
  H      -2.024614     -8.332225      5.372597
  H      -2.433417     -7.989076      7.056463
  H      -3.682632     -7.825346      5.801228
  H      -0.618804     -6.354320      7.273180
  H      -0.137802     -6.631521      5.603510
  H      -0.710197     -3.909502      6.907003
  H      -0.569755     -4.122495      5.163178
  H       1.734954     -5.003317      5.431063
  H       1.351076     -4.314174      8.387157
  H       1.593080     -5.940441      7.731414
  H       3.726114     -5.014304      8.646181
  H       3.849877     -5.328206      6.911134
  H       4.849829     -3.116997      7.434106
  H       3.352857     -2.595301      8.218909
  H       3.455556     -1.671996      5.913962
  H       3.682281     -3.294012      5.246640
  H       1.304035     -2.595497      5.010771
  H       1.195122     -2.296187      6.750701
  N      -3.457921     -3.038050      5.024770
  N      -3.156167     -2.196806      5.859025
  H      -3.903093     -2.029154      6.564349
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655503-tJQF/orca E -5947.678620053465
  N      -3.200357     -3.392185      2.058435
  C      -3.603681     -4.060905      0.806763
  C      -3.265263     -5.525759      0.892667
  N      -3.802792     -6.048464      2.167360
  C      -5.243366     -6.371158      2.062585
  C      -5.902789     -6.175729      3.410789
  N      -5.569570     -4.852668      3.980786
  Mo     -3.678741     -4.331533      3.750434
  N      -2.459494     -5.719100      4.479047
  C      -1.836648     -6.561730      3.452466
  C      -2.975040     -7.179138      2.653216
  H      -1.196083     -7.337674      3.889204
  H      -1.192079     -5.954511      2.796081
  H      -3.584614     -7.810289      3.312560
  H      -2.621573     -7.791745      1.807206
  H      -6.987259     -6.277778      3.269408
  H      -5.601309     -6.974198      4.112358
  H      -5.692118     -5.676952      1.339563
  H      -5.386074     -7.398155      1.686053
  H      -3.072550     -3.635388     -0.054560
  H      -4.680746     -3.909386      0.614832
  H      -2.173686     -5.642091      0.907571
  H      -3.663383     -6.100141      0.039194
  C      -3.602928     -1.237697      0.847547
  C      -2.656932     -2.013354      1.784929
  C      -2.489993     -1.177387      3.047929
  C      -1.261227     -2.181556      1.119155
  C      -0.200735     -2.837098      2.002824
  C       1.014499     -3.387343      1.247925
  C       0.695125     -4.609253      0.379461
  C       1.893440     -4.990372     -0.513671
  C       3.244420     -4.672137      0.160546
  C       3.129854     -4.795215      1.680671
  C       2.138414     -3.756555      2.242067
  C      -6.320814     -2.984898      5.472886
  C      -6.742679     -4.196679      4.645411
  C      -7.431559     -5.185510      5.605166
  C      -7.746025     -3.739582      3.552491
  C      -7.222771     -2.648196      2.616292
  C      -8.011375     -2.479099      1.307543
  C      -9.508815     -2.230964      1.522329
  C     -10.191710     -1.793242      0.210340
  C      -9.547710     -2.451138     -1.029205
  C      -8.960471     -3.817709     -0.672514
  C      -7.805794     -3.664364      0.336227
  C      -3.139916     -5.419577      6.868379
  C      -2.245477     -6.180767      5.884108
  C      -2.613808     -7.672514      6.017917
  C      -0.750645     -5.976214      6.245794
  C      -0.244783     -4.538002      6.131043
  C       1.276621     -4.386856      6.231697
  C       1.843871     -4.879749      7.570193
  C       3.360557     -4.682041      7.658381
  C       3.753621     -3.224201      7.406693
  C       3.198998     -2.727309      6.069015
  C       1.683977     -2.926719      5.991094
  H      -4.615865     -1.197245      1.273769
  H      -3.665832     -1.670304     -0.158868
  H      -3.238544     -0.207291      0.738164
  H      -2.025803     -0.221869      2.767283
  H      -1.842741     -1.658343      3.787190
  H      -3.458947     -0.954806      3.511732
  H      -1.372372     -2.750543      0.183683
  H      -0.927149     -1.175413      0.817528
  H      -0.658034     -3.667110      2.571762
  H       0.153517     -2.116541      2.757851
  H       1.386606     -2.590429      0.577361
  H      -0.194053     -4.435649     -0.246143
  H       0.440251     -5.448527      1.052993
  H       1.839702     -6.063509     -0.755622
  H       1.825701     -4.453117     -1.472459
  H       3.559095     -3.645758     -0.091130
  H       4.028695     -5.337254     -0.229761
  H       2.787097     -5.814028      1.929244
  H       4.112843     -4.678176      2.160406
  H       1.677991     -4.149771      3.164174
  H       2.671844     -2.838490      2.535936
  H      -5.681416     -3.294184      6.311049
  H      -5.799878     -2.230933      4.871504
  H      -7.221975     -2.516072      5.891107
  H      -8.215180     -4.660156      6.167867
  H      -6.707816     -5.592020      6.326726
  H      -7.911508     -6.023652      5.083645
  H      -8.653924     -3.389762      4.068639
  H      -8.062757     -4.620087      2.970430
  H      -7.220863     -1.682104      3.146286
  H      -6.168984     -2.863098      2.364831
  H      -7.604838     -1.575283      0.818940
  H      -9.663572     -1.469524      2.303336
  H      -9.977677     -3.155793      1.897927
  H     -10.140414     -0.697723      0.112124
  H     -11.261429     -2.049717      0.255907
  H     -10.286808     -2.541460     -1.838628
  H      -8.740112     -1.810050     -1.420853
  H      -9.755928     -4.446110     -0.238103
  H      -8.610419     -4.344182     -1.573120
  H      -6.855360     -3.517125     -0.204455
  H      -7.696124     -4.601530      0.907390
  H      -3.077874     -5.911503      7.848453
  H      -2.830132     -4.380282      7.000668
  H      -4.191101     -5.442620      6.545355
  H      -2.022775     -8.330603      5.368289
  H      -2.430228     -7.990435      7.053099
  H      -3.680769     -7.825688      5.799383
  H      -0.617908     -6.354068      7.271993
  H      -0.137280     -6.629377      5.602025
  H      -0.710027     -3.908600      6.908071
  H      -0.571109     -4.120078      5.163988
  H       1.734086     -4.998655      5.428023
  H       1.352457     -4.317664      8.386361
  H       1.596183     -5.941599      7.725818
  H       3.728988     -5.015343      8.641052
  H       3.851359     -5.323935      6.905033
  H       4.848606     -3.112271      7.434535
  H       3.350623     -2.595471      8.220636
  H       3.451880     -1.666179      5.917589
  H       3.680548     -3.286282      5.246538
  H       1.301091     -2.590681      5.013379
  H       1.192870     -2.294769      6.753960
  N      -3.458843     -3.038441      5.024239
  N      -3.158973     -2.196636      5.858516
  H      -3.903015     -2.037477      6.568929
