118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655482-bdaW/orca E -7538.619042849675
  N      -3.286478     -3.354648      1.919706
  C      -2.899765     -4.212113      0.826033
  C      -2.719656     -5.660943      1.287274
  N      -3.705170     -5.983769      2.303299
  C      -5.037367     -6.128116      1.724562
  C      -6.079012     -5.836303      2.795787
  N      -5.683585     -4.650920      3.519416
  Mo     -3.752429     -4.312881      3.623088
  N      -3.046503     -5.659933      4.946316
  C      -2.443977     -6.758853      4.241211
  C      -3.338991     -7.170518      3.067559
  H      -2.296564     -7.641464      4.885489
  H      -1.449781     -6.495337      3.848422
  H      -4.252286     -7.601501      3.484366
  H      -2.850092     -7.924358      2.431988
  H      -7.052893     -5.715594      2.305323
  H      -6.168767     -6.698800      3.482235
  H      -5.146506     -5.374823      0.944637
  H      -5.173998     -7.125947      1.279931
  H      -1.940426     -3.890198      0.377904
  H      -3.646038     -4.168636      0.005237
  H      -1.729260     -5.757702      1.741226
  H      -2.779001     -6.350816      0.428944
  C      -4.172624     -1.052394      1.771732
  C      -2.955934     -1.978942      1.664686
  C      -1.844981     -1.474899      2.632841
  C      -0.707181     -2.439258      2.663178
  C      -0.825340     -3.634081      3.371396
  C       0.244404     -4.510767      3.416246
  C       1.406031     -4.242179      2.706015
  S       2.696280     -5.468810      2.722401
  C       4.190648     -4.513247      2.802097
  C       5.342386     -5.074633      2.264606
  C       6.542064     -4.392147      2.346466
  C       6.596909     -3.149823      2.957502
  C       5.446833     -2.598266      3.498069
  C       4.244602     -3.277621      3.430610
  C       1.507158     -3.087137      1.944003
  C       0.460839     -2.185370      1.950611
  C      -7.876331     -4.767971      4.723739
  C      -6.778782     -3.910869      4.071457
  C      -7.424159     -2.889699      3.067630
  C      -7.965900     -3.480499      1.810194
  C      -7.153535     -3.573813      0.681632
  C      -7.623026     -4.132586     -0.490773
  C      -8.928992     -4.597797     -0.554417
  S      -9.541891     -5.266188     -2.091508
  C     -10.309488     -6.778172     -1.558198
  C     -11.386817     -7.258564     -2.292598
  C     -11.989137     -8.449263     -1.930151
  C     -11.524613     -9.161061     -0.835758
  C     -10.444344     -8.682413     -0.112299
  C      -9.828022     -7.498179     -0.473304
  C      -9.765914     -4.479441      0.546482
  C      -9.281883     -3.929382      1.717492
  C      -4.707555     -5.777475      6.735894
  C      -3.221443     -5.865084      6.354787
  C      -2.417579     -4.867684      7.237937
  C      -0.942829     -4.860402      6.974211
  C      -0.176776     -6.011739      7.140434
  C       1.189636     -6.001562      6.941622
  C       1.826921     -4.814782      6.605044
  S       3.583210     -4.737079      6.332097
  C       4.234871     -5.833628      7.568969
  C       3.693074     -5.900186      8.845449
  C       4.265224     -6.738230      9.785062
  C       5.383032     -7.492207      9.464774
  C       5.931105     -7.407706      8.194987
  C       5.359229     -6.581745      7.244354
  C       1.079919     -3.660856      6.419303
  C      -0.290187     -3.692663      6.595688
  H      -4.681085     -1.230708      2.716645
  H      -3.868900     -0.009121      1.714178
  H      -4.868302     -1.253103      0.960107
  H      -2.552594     -1.872802      0.642657
  H      -2.279956     -1.385037      3.627827
  H      -1.505879     -0.492123      2.300941
  H      -1.769051     -3.853842      3.901353
  H       0.205631     -5.409181      4.013836
  H       5.288267     -6.043125      1.789188
  H       7.435354     -4.831704      1.927120
  H       7.533396     -2.615382      3.016173
  H       5.483776     -1.635556      3.986622
  H       3.352651     -2.854695      3.867631
  H       2.399672     -2.890011      1.367791
  H       0.550351     -1.271495      1.379489
  H      -8.550671     -4.131323      5.292729
  H      -7.427816     -5.488571      5.402978
  H      -8.458888     -5.307771      3.982394
  H      -6.356802     -3.279072      4.864235
  H      -6.642255     -2.177945      2.805429
  H      -8.218679     -2.366680      3.603355
  H      -6.135455     -3.217891      0.743136
  H      -6.989256     -4.209247     -1.362648
  H     -11.744277     -6.694314     -3.141281
  H     -12.827908     -8.817990     -2.502124
  H     -12.000635    -10.087065     -0.549509
  H     -10.070504     -9.236465      0.736443
  H      -8.979430     -7.131573      0.085884
  H     -10.789202     -4.821884      0.483300
  H      -9.942218     -3.837354      2.567887
  H      -5.241436     -6.618909      6.298596
  H      -5.129019     -4.861608      6.327010
  H      -4.844382     -5.800799      7.815501
  H      -2.872299     -6.874981      6.631205
  H      -2.584811     -5.154477      8.280326
  H      -2.815619     -3.863696      7.093691
  H      -0.654799     -6.936132      7.431367
  H       1.765148     -6.908206      7.063861
  H       2.827794     -5.304366      9.097201
  H       3.838896     -6.793919     10.776050
  H       5.827268     -8.141753     10.204165
  H       6.804229     -7.990146      7.939798
  H       5.774335     -6.509143      6.249571
  H       1.577548     -2.742867      6.143353
  H      -0.853795     -2.781196      6.456363
  N      -3.775010     -2.612234      4.905348
  H      -3.785813     -1.798638      5.518786
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655482-bdaW/orca E -7538.661796242819
  N      -3.297679     -3.385944      1.892166
  C      -2.911363     -4.243383      0.782995
  C      -2.723490     -5.688673      1.238621
  N      -3.716366     -6.015436      2.270075
  C      -5.068165     -6.158015      1.693630
  C      -6.096258     -5.866184      2.774832
  N      -5.691222     -4.671300      3.505027
  Mo     -3.763439     -4.328606      3.604532
  N      -3.045482     -5.684123      4.906403
  C      -2.433141     -6.798192      4.200715
  C      -3.337023     -7.215817      3.040123
  H      -2.280493     -7.675012      4.849611
  H      -1.438572     -6.535034      3.804487
  H      -4.250096     -7.649244      3.463870
  H      -2.853228     -7.969418      2.398739
  H      -7.075379     -5.743059      2.292657
  H      -6.182924     -6.728861      3.463232
  H      -5.183460     -5.402415      0.910629
  H      -5.206705     -7.155738      1.248354
  H      -1.956428     -3.916270      0.333873
  H      -3.661706     -4.194217     -0.033693
  H      -1.727907     -5.786140      1.689369
  H      -2.786882     -6.380975      0.382604
  C      -4.185294     -1.067145      1.760393
  C      -2.967449     -1.992814      1.644474
  C      -1.847722     -1.484369      2.601795
  C      -0.692439     -2.435403      2.634741
  C      -0.792130     -3.632188      3.351148
  C       0.285532     -4.509153      3.406827
  C       1.451308     -4.233661      2.692361
  S       2.749529     -5.448753      2.723282
  C       4.240475     -4.486961      2.821793
  C       5.402735     -5.049197      2.288840
  C       6.609643     -4.365888      2.389005
  C       6.662169     -3.121161      3.011542
  C       5.501609     -2.567868      3.547175
  C       4.292310     -3.248067      3.463635
  C       1.539588     -3.072745      1.920281
  C       0.479846     -2.175363      1.919188
  C      -7.868042     -4.765898      4.747202
  C      -6.778781     -3.908772      4.081571
  C      -7.415457     -2.875873      3.084977
  C      -7.978161     -3.457030      1.823939
  C      -7.176320     -3.557763      0.680568
  C      -7.664562     -4.117652     -0.493745
  C      -8.981148     -4.575566     -0.545913
  S      -9.606751     -5.241613     -2.077091
  C     -10.377965     -6.757328     -1.551453
  C     -11.467329     -7.224431     -2.290944
  C     -12.078264     -8.423693     -1.940981
  C     -11.612590     -9.158193     -0.853265
  C     -10.520881     -8.693347     -0.123537
  C      -9.894976     -7.501404     -0.472090
  C      -9.809018     -4.445794      0.571159
  C      -9.305589     -3.895861      1.742643
  C      -4.721150     -5.778475      6.708135
  C      -3.232216     -5.870323      6.330000
  C      -2.432531     -4.866343      7.206429
  C      -0.948300     -4.855498      6.962728
  C      -0.180543     -6.012776      7.140851
  C       1.195670     -6.003316      6.962846
  C       1.845994     -4.810177      6.638665
  S       3.605607     -4.727278      6.392680
  C       4.268036     -5.818908      7.630486
  C       3.734371     -5.896651      8.919206
  C       4.326221     -6.735339      9.856975
  C       5.456595     -7.479680      9.525007
  C       5.996629     -7.383984      8.245024
  C       5.404761     -6.557994      7.295081
  C       1.096763     -3.650416      6.440952
  C      -0.285382     -3.682777      6.593726
  H      -4.688597     -1.242432      2.715959
  H      -3.878746     -0.018344      1.700324
  H      -4.894278     -1.266103      0.950832
  H      -2.570563     -1.891503      0.620313
  H      -2.283856     -1.392762      3.602959
  H      -1.519089     -0.495646      2.262453
  H      -1.737591     -3.853847      3.886490
  H       0.252064     -5.406582      4.020180
  H       5.353274     -6.020387      1.801796
  H       7.511786     -4.807461      1.972596
  H       7.605442     -2.585901      3.083271
  H       5.536531     -1.602566      4.046668
  H       3.392630     -2.822991      3.901357
  H       2.435457     -2.868052      1.340595
  H       0.560989     -1.257684      1.339472
  H      -8.531568     -4.121915      5.330882
  H      -7.413560     -5.497095      5.422720
  H      -8.471571     -5.303887      4.010674
  H      -6.338835     -3.283251      4.872178
  H      -6.624410     -2.167374      2.818908
  H      -8.199557     -2.342337      3.635206
  H      -6.146973     -3.208324      0.730360
  H      -7.034835     -4.202347     -1.376553
  H     -11.829697     -6.643152     -3.135467
  H     -12.927302     -8.781083     -2.518471
  H     -12.096787    -10.091189     -0.576605
  H     -10.145104     -9.265884      0.721464
  H      -9.036416     -7.146988      0.093108
  H     -10.841943     -4.780544      0.520050
  H      -9.960441     -3.796865      2.605925
  H      -5.264224     -6.626415      6.276838
  H      -5.146452     -4.858990      6.295823
  H      -4.855625     -5.793138      7.793893
  H      -2.884123     -6.878097      6.611665
  H      -2.615842     -5.150414      8.251784
  H      -2.834807     -3.858129      7.052698
  H      -0.666948     -6.944455      7.424744
  H       1.769501     -6.916021      7.091808
  H       2.859969     -5.307730      9.182592
  H       3.905537     -6.798856     10.857821
  H       5.916917     -8.130456     10.264017
  H       6.880282     -7.959390      7.979923
  H       5.815407     -6.479310      6.290531
  H       1.602511     -2.725562      6.171729
  H      -0.852498     -2.765970      6.444754
  N      -3.807162     -2.721534      4.828174
  H      -3.827755     -1.906863      5.448999
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655482-bdaW/orca E -7538.694914786664
  N      -3.306486     -3.405641      1.885208
  C      -2.920359     -4.259814      0.762769
  C      -2.728068     -5.703907      1.210778
  N      -3.725676     -6.034401      2.252023
  C      -5.090520     -6.173150      1.678586
  C      -6.109521     -5.880826      2.766630
  N      -5.698964     -4.680502      3.502855
  Mo     -3.775379     -4.333549      3.603308
  N      -3.042867     -5.696543      4.879058
  C      -2.424863     -6.821128      4.173954
  C      -3.336191     -7.244136      3.023803
  H      -2.266797     -7.692242      4.828038
  H      -1.431040     -6.555542      3.776265
  H      -4.249136     -7.678786      3.450760
  H      -2.856547     -7.996591      2.377559
  H      -7.091771     -5.753191      2.290492
  H      -6.195522     -6.742570      3.456347
  H      -5.207480     -5.415288      0.895043
  H      -5.230770     -7.169777      1.231660
  H      -1.968375     -3.926837      0.314814
  H      -3.673435     -4.202234     -0.049883
  H      -1.730466     -5.803835      1.660492
  H      -2.794421     -6.396984      0.356073
  C      -4.191057     -1.074721      1.768247
  C      -2.974103     -1.998830      1.644832
  C      -1.849986     -1.489911      2.593965
  C      -0.684767     -2.432076      2.625430
  C      -0.772375     -3.629270      3.345212
  C       0.305996     -4.510416      3.406592
  C       1.474424     -4.233450      2.687807
  S       2.772956     -5.444068      2.724284
  C       4.262051     -4.479630      2.828676
  C       5.428644     -5.044182      2.295990
  C       6.640686     -4.360996      2.401929
  C       6.694866     -3.113836      3.028528
  C       5.529912     -2.557639      3.563501
  C       4.315812     -3.237435      3.475467
  C       1.555218     -3.067851      1.910974
  C       0.489968     -2.170608      1.906736
  C      -7.866439     -4.763376      4.763770
  C      -6.783885     -3.903670      4.094588
  C      -7.410553     -2.865627      3.102146
  C      -7.980465     -3.443867      1.838455
  C      -7.180807     -3.551192      0.690252
  C      -7.675280     -4.113717     -0.486235
  C      -8.998171     -4.567384     -0.537204
  S      -9.622108     -5.232307     -2.066537
  C     -10.402189     -6.746827     -1.548525
  C     -11.493290     -7.203953     -2.300141
  C     -12.115934     -8.405919     -1.961691
  C     -11.662042     -9.153763     -0.872988
  C     -10.569003     -8.699044     -0.130208
  C      -9.930827     -7.505154     -0.467138
  C      -9.824464     -4.428916      0.586871
  C      -9.314109     -3.877397      1.759476
  C      -4.724712     -5.774974      6.692372
  C      -3.236071     -5.869122      6.314613
  C      -2.438562     -4.861501      7.183340
  C      -0.949168     -4.847015      6.951383
  C      -0.179408     -6.006999      7.138791
  C       1.202369     -5.997148      6.973873
  C       1.860108     -4.800344      6.654469
  S       3.619682     -4.711864      6.424695
  C       4.283371     -5.801568      7.663456
  C       3.749813     -5.890870      8.956971
  C       4.350760     -6.731440      9.893592
  C       5.491200     -7.467242      9.557542
  C       6.031072     -7.360397      8.274080
  C       5.429736     -6.532944      7.324340
  C       1.107874     -3.638326      6.447899
  C      -0.281204     -3.672019      6.586543
  H      -4.690769     -1.248009      2.729597
  H      -3.881968     -0.023500      1.708195
  H      -4.909324     -1.269464      0.961607
  H      -2.581360     -1.900957      0.619365
  H      -2.284539     -1.397405      3.598796
  H      -1.528482     -0.497977      2.250331
  H      -1.716012     -3.850778      3.884515
  H       0.271597     -5.406097      4.028118
  H       5.380578     -6.016780      1.804376
  H       7.545514     -4.804991      1.985694
  H       7.641806     -2.579212      3.103925
  H       5.565759     -1.590670      4.066688
  H       3.414183     -2.809392      3.914606
  H       2.452090     -2.860262      1.328622
  H       0.567178     -1.251455      1.322578
  H      -8.525304     -4.117275      5.355733
  H      -7.409931     -5.500950      5.436014
  H      -8.480282     -5.299911      4.029346
  H      -6.334891     -3.283462      4.884598
  H      -6.614359     -2.159417      2.835567
  H      -8.189701     -2.325290      3.657822
  H      -6.146071     -3.206058      0.735965
  H      -7.044579     -4.204080     -1.371651
  H     -11.849277     -6.613774     -3.145436
  H     -12.965852     -8.754335     -2.549270
  H     -12.155818    -10.088065     -0.605556
  H     -10.202094     -9.281824      0.715883
  H      -9.071535     -7.159940      0.108533
  H     -10.862103     -4.758661      0.539815
  H      -9.968265     -3.772784      2.626893
  H      -5.275070     -6.625831      6.267629
  H      -5.154361     -4.854576      6.279893
  H      -4.854337     -5.783730      7.781538
  H      -2.888122     -6.875848      6.598167
  H      -2.630922     -5.142849      8.230312
  H      -2.843597     -3.851790      7.023503
  H      -0.669366     -6.941931      7.420058
  H       1.775832     -6.912321      7.109576
  H       2.868447     -5.308965      9.225098
  H       3.929779     -6.803109     10.897288
  H       5.958633     -8.119324     10.295609
  H       6.922005     -7.928820      8.005139
  H       5.841450     -6.447951      6.317186
  H       1.616651     -2.710184      6.181695
  H      -0.851057     -2.754013      6.430576
  N      -3.832847     -2.839390      4.750561
  H      -3.862054     -2.027088      5.375852
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655482-bdaW/orca E -7538.713034037261
  N      -3.317412     -3.416312      1.881397
  C      -2.935171     -4.272649      0.752518
  C      -2.742264     -5.715113      1.198715
  N      -3.742304     -6.042744      2.247105
  C      -5.115503     -6.177285      1.679858
  C      -6.126309     -5.877156      2.772479
  N      -5.713855     -4.669581      3.506915
  Mo     -3.793171     -4.315995      3.610960
  N      -3.045464     -5.686216      4.860889
  C      -2.428441     -6.822283      4.160692
  C      -3.347001     -7.254986      3.023207
  H      -2.266036     -7.683493      4.826115
  H      -1.435995     -6.557486      3.759512
  H      -4.259988     -7.687141      3.454585
  H      -2.873144     -8.009329      2.374504
  H      -7.110882     -5.746202      2.301480
  H      -6.212805     -6.733660      3.468209
  H      -5.231632     -5.422296      0.892082
  H      -5.259000     -7.175273      1.237053
  H      -1.985129     -3.936250      0.304852
  H      -3.691307     -4.208262     -0.055741
  H      -1.744218     -5.818105      1.648551
  H      -2.813035     -6.412659      0.348239
  C      -4.194362     -1.075501      1.762942
  C      -2.980910     -2.001092      1.637884
  C      -1.848849     -1.486584      2.571202
  C      -0.675385     -2.419607      2.605069
  C      -0.750089     -3.609318      3.337341
  C       0.327018     -4.492431      3.405194
  C       1.494183     -4.220156      2.678231
  S       2.793584     -5.425290      2.726914
  C       4.279308     -4.457019      2.837578
  C       5.450351     -5.022359      2.310976
  C       6.664014     -4.339729      2.426076
  C       6.716131     -3.091549      3.053756
  C       5.546583     -2.533940      3.581856
  C       4.331318     -3.213440      3.486359
  C       1.566210     -3.058190      1.890187
  C       0.497866     -2.162756      1.878683
  C      -7.876325     -4.748606      4.772638
  C      -6.801164     -3.883732      4.103234
  C      -7.420585     -2.849168      3.108093
  C      -7.989981     -3.430867      1.843170
  C      -7.190296     -3.543573      0.694615
  C      -7.683643     -4.116092     -0.479940
  C      -9.007320     -4.573467     -0.530809
  S      -9.621565     -5.247073     -2.056816
  C     -10.401596     -6.761843     -1.541150
  C     -11.487583     -7.218975     -2.303464
  C     -12.112426     -8.424035     -1.973320
  C     -11.667764     -9.175276     -0.881455
  C     -10.580547     -8.720186     -0.127033
  C      -9.939489     -7.523931     -0.455868
  C      -9.834164     -4.427360      0.594974
  C      -9.324457     -3.867312      1.765241
  C      -4.723404     -5.748635      6.689768
  C      -3.237665     -5.845929      6.307286
  C      -2.434189     -4.841809      7.170155
  C      -0.941782     -4.832628      6.946983
  C      -0.179395     -5.999885      7.135437
  C       1.204930     -5.998579      6.982028
  C       1.875875     -4.802994      6.673973
  S       3.634558     -4.719758      6.455219
  C       4.292944     -5.823312      7.683018
  C       3.763093     -5.929297      8.978895
  C       4.367018     -6.782439      9.904160
  C       5.508015     -7.515228      9.556022
  C       6.044448     -7.392105      8.271118
  C       5.439368     -6.552692      7.331786
  C       1.130091     -3.634357      6.467533
  C      -0.262349     -3.660009      6.593407
  H      -4.688095     -1.235204      2.731427
  H      -3.881347     -0.024416      1.692530
  H      -4.923488     -1.270993      0.964637
  H      -2.595081     -1.917101      0.608984
  H      -2.276033     -1.382766      3.579438
  H      -1.534952     -0.495511      2.214966
  H      -1.688484     -3.825033      3.886030
  H       0.293291     -5.379005      4.040767
  H       5.406370     -5.995356      1.816674
  H       7.571921     -4.785208      2.014502
  H       7.664305     -2.557281      3.135333
  H       5.580410     -1.566214      4.086793
  H       3.427281     -2.784043      3.922921
  H       2.461795     -2.852578      1.302769
  H       0.570352     -1.248062      1.284084
  H      -8.537337     -4.103402      5.366242
  H      -7.418278     -5.486397      5.445773
  H      -8.492433     -5.288265      4.039815
  H      -6.349176     -3.264504      4.892125
  H      -6.624194     -2.141429      2.841785
  H      -8.199772     -2.305065      3.662928
  H      -6.154447     -3.196498      0.736891
  H      -7.050408     -4.212289     -1.364700
  H     -11.839373     -6.627017     -3.151135
  H     -12.958152     -8.771581     -2.570015
  H     -12.163906    -10.111630     -0.620238
  H     -10.220541     -9.305507      0.722091
  H      -9.084544     -7.179336      0.129238
  H     -10.872801     -4.758485      0.550541
  H      -9.979678     -3.758083      2.633198
  H      -5.283326     -6.597764      6.270231
  H      -5.156900     -4.825437      6.284791
  H      -4.844294     -5.756657      7.781436
  H      -2.891068     -6.853968      6.586794
  H      -2.633000     -5.122499      8.217421
  H      -2.835946     -3.828831      7.011839
  H      -0.678066     -6.934405      7.408952
  H       1.771563     -6.919909      7.118399
  H       2.881990     -5.349615      9.257954
  H       3.948449     -6.866287     10.909449
  H       5.977973     -8.177234     10.285604
  H       6.935514     -7.958083      7.991912
  H       5.849199     -6.457344      6.323118
  H       1.646987     -2.706682      6.209206
  H      -0.826963     -2.736999      6.437218
  N      -3.863228     -2.925065      4.674986
  H      -3.903510     -2.113146      5.299576
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655482-bdaW/orca E -7538.723935601600
  N      -3.329873     -3.410801      1.877569
  C      -2.962696     -4.278980      0.752243
  C      -2.771723     -5.715754      1.208686
  N      -3.770692     -6.029607      2.262417
  C      -5.146972     -6.162693      1.705561
  C      -6.147581     -5.846550      2.801490
  N      -5.738255     -4.625889      3.516474
  Mo     -3.818748     -4.259379      3.627633
  N      -3.059877     -5.640583      4.855481
  C      -2.450371     -6.789385      4.167391
  C      -3.376294     -7.235953      3.047127
  H      -2.286318     -7.633720      4.853496
  H      -1.458844     -6.531303      3.759927
  H      -4.288966     -7.661141      3.486214
  H      -2.911168     -7.995230      2.397472
  H      -7.135639     -5.718727      2.337637
  H      -6.231314     -6.690026      3.512645
  H      -5.261742     -5.420841      0.905139
  H      -5.295638     -7.167108      1.278849
  H      -2.015321     -3.943791      0.298712
  H      -3.726393     -4.212813     -0.047913
  H      -1.774106     -5.821499      1.658868
  H      -2.850344     -6.424232      0.367865
  C      -4.205449     -1.066144      1.734140
  C      -2.996532     -1.995222      1.612031
  C      -1.842650     -1.464663      2.507857
  C      -0.659862     -2.386800      2.547295
  C      -0.711314     -3.553792      3.316752
  C       0.364075     -4.437149      3.384273
  C       1.517421     -4.181025      2.629514
  S       2.821317     -5.378281      2.690207
  C       4.299666     -4.404154      2.835106
  C       5.479500     -4.955749      2.314682
  C       6.691232     -4.279085      2.471634
  C       6.732663     -3.047017      3.129659
  C       5.553771     -2.501354      3.648142
  C       4.341168     -3.177847      3.515319
  C       1.573181     -3.034623      1.817981
  C       0.501804     -2.143992      1.797887
  C      -7.901831     -4.707850      4.769679
  C      -6.832502     -3.836315      4.103636
  C      -7.446206     -2.818921      3.091982
  C      -8.003825     -3.415723      1.828183
  C      -7.197803     -3.536950      0.686022
  C      -7.675155     -4.142744     -0.477874
  C      -8.991753     -4.619771     -0.528779
  S      -9.583885     -5.324913     -2.047017
  C     -10.361988     -6.835216     -1.518461
  C     -11.435875     -7.306117     -2.288828
  C     -12.052813     -8.514656     -1.959248
  C     -11.616183     -9.253878     -0.856785
  C     -10.543744     -8.783012     -0.091867
  C      -9.908550     -7.584834     -0.421885
  C      -9.826093     -4.461990      0.589584
  C      -9.330973     -3.873207      1.751028
  C      -4.716376     -5.688817      6.710580
  C      -3.236999     -5.782198      6.310320
  C      -2.417225     -4.783746      7.160681
  C      -0.923615     -4.793947      6.947452
  C      -0.180748     -5.975508      7.123298
  C       1.204985     -5.991207      6.990974
  C       1.898304     -4.799458      6.719519
  S       3.657746     -4.734997      6.517583
  C       4.287719     -5.910304      7.690743
  C       3.758347     -6.066255      8.981043
  C       4.346825     -6.971941      9.864255
  C       5.473764     -7.708138      9.481307
  C       6.010327     -7.535911      8.202759
  C       5.417856     -6.646250      7.303428
  C       1.171492     -3.616481      6.529648
  C      -0.222226     -3.625261      6.629704
  H      -4.677488     -1.187247      2.719211
  H      -3.891156     -0.018531      1.624566
  H      -4.955408     -1.280957      0.960909
  H      -2.631276     -1.944721      0.573589
  H      -2.246436     -1.328097      3.522307
  H      -1.542857     -0.480631      2.120895
  H      -1.634577     -3.751815      3.893085
  H       0.343013     -5.301162      4.049604
  H       5.445138     -5.914165      1.792225
  H       7.605920     -4.715014      2.065076
  H       7.679250     -2.515697      3.241526
  H       5.578852     -1.546979      4.178173
  H       3.431167     -2.760685      3.950355
  H       2.460693     -2.838363      1.215177
  H       0.562650     -1.243716      1.180386
  H      -8.575069     -4.064985      5.352822
  H      -7.444221     -5.436236      5.453008
  H      -8.508908     -5.257944      4.037096
  H      -6.383164     -3.212269      4.890042
  H      -6.655486     -2.104097      2.827355
  H      -8.232903     -2.272876      3.635090
  H      -6.167329     -3.174363      0.725301
  H      -7.033829     -4.251284     -1.355279
  H     -11.786086     -6.722076     -3.142484
  H     -12.888844     -8.872666     -2.563225
  H     -12.107880    -10.192088     -0.594455
  H     -10.190044     -9.358620      0.766352
  H      -9.064028     -7.229009      0.171004
  H     -10.860505     -4.806175      0.545823
  H      -9.992392     -3.756575      2.613214
  H      -5.287173     -6.529806      6.289822
  H      -5.156480     -4.757089      6.332888
  H      -4.819678     -5.711454      7.804165
  H      -2.888024     -6.792566      6.578052
  H      -2.623448     -5.055980      8.209033
  H      -2.808267     -3.765825      7.005029
  H      -0.696194     -6.907643      7.372261
  H       1.756543     -6.923514      7.118019
  H       2.889885     -5.482277      9.289340
  H       3.928505     -7.093441     10.865673
  H       5.932247     -8.411283     10.178784
  H       6.889790     -8.105265      7.895385
  H       5.825827     -6.516814      6.298017
  H       1.704141     -2.690712      6.299378
  H      -0.771489     -2.691072      6.485740
  N      -3.909759     -2.885372      4.661448
  H      -3.967201     -2.070206      5.280692
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655482-bdaW/orca E -7538.729735175748
  N      -3.332198     -3.420079      1.909022
  C      -2.973983     -4.293385      0.784079
  C      -2.796582     -5.729678      1.240971
  N      -3.802138     -6.033516      2.290245
  C      -5.178290     -6.156107      1.734997
  C      -6.177350     -5.824545      2.827474
  N      -5.772437     -4.596956      3.535377
  Mo     -3.853010     -4.219773      3.671239
  N      -3.087668     -5.624170      4.866386
  C      -2.484442     -6.783982      4.189617
  C      -3.414698     -7.237537      3.079193
  H      -2.321656     -7.612629      4.894648
  H      -1.491653     -6.530798      3.781243
  H      -4.329216     -7.656583      3.519748
  H      -2.956933     -7.999583      2.427256
  H      -7.164475     -5.692272      2.363513
  H      -6.267947     -6.659286      3.547300
  H      -5.283430     -5.423256      0.925595
  H      -5.334853     -7.163695      1.317588
  H      -2.023930     -3.959039      0.335883
  H      -3.738118     -4.215465     -0.013880
  H      -1.803272     -5.845401      1.697622
  H      -2.879609     -6.442405      0.403821
  C      -4.197259     -1.070065      1.749997
  C      -2.994393     -2.003305      1.632029
  C      -1.825296     -1.463325      2.499826
  C      -0.633923     -2.373785      2.540572
  C      -0.665852     -3.520978      3.338505
  C       0.404810     -4.406623      3.401326
  C       1.545440     -4.166070      2.623291
  S       2.851114     -5.359881      2.687546
  C       4.323159     -4.376717      2.826015
  C       5.507685     -4.926879      2.317345
  C       6.715606     -4.247272      2.481426
  C       6.748191     -3.011368      3.130460
  C       5.563783     -2.465360      3.633307
  C       4.355633     -3.146544      3.496445
  C       1.588810     -3.032226      1.795493
  C       0.516541     -2.143817      1.770648
  C      -7.948727     -4.680052      4.763437
  C      -6.877198     -3.804849      4.109587
  C      -7.473799     -2.797763      3.082487
  C      -8.012690     -3.402433      1.814714
  C      -7.192018     -3.532238      0.685720
  C      -7.648951     -4.158188     -0.474217
  C      -8.961030     -4.644402     -0.537982
  S      -9.523517     -5.369967     -2.055764
  C     -10.311970     -6.873292     -1.526482
  C     -11.368622     -7.350645     -2.314927
  C     -11.988113     -8.558397     -1.992244
  C     -11.573896     -9.289144     -0.876835
  C     -10.520941     -8.809993     -0.092085
  C      -9.881962     -7.613682     -0.416160
  C      -9.810343     -4.475975      0.566439
  C      -9.334970     -3.869582      1.725496
  C      -4.730232     -5.654944      6.740163
  C      -3.256570     -5.751142      6.328275
  C      -2.418531     -4.755615      7.156608
  C      -0.926513     -4.788058      6.940466
  C      -0.196316     -5.975757      7.124878
  C       1.188891     -6.006724      6.996596
  C       1.894513     -4.824963      6.714379
  S       3.651023     -4.774460      6.497290
  C       4.283222     -5.960754      7.656318
  C       3.777750     -6.111144      8.955394
  C       4.371935     -7.022895      9.826474
  C       5.482619     -7.770758      9.423001
  C       5.995969     -7.604541      8.135266
  C       5.395583     -6.710425      7.247450
  C       1.178901     -3.636756      6.518733
  C      -0.212872     -3.630062      6.617784
  H      -4.655886     -1.160701      2.744670
  H      -3.879562     -0.026661      1.614044
  H      -4.960799     -1.295092      0.994143
  H      -2.643194     -1.979346      0.587595
  H      -2.209305     -1.301186      3.519053
  H      -1.539664     -0.484108      2.090229
  H      -1.570543     -3.701039      3.940025
  H       0.389855     -5.253505      4.085578
  H       5.481109     -5.886722      1.798162
  H       7.634184     -4.683088      2.084776
  H       7.691783     -2.476578      3.246278
  H       5.581584     -1.507323      4.156039
  H       3.441621     -2.729933      3.921754
  H       2.469219     -2.845232      1.179566
  H       0.567974     -1.256272      1.134870
  H      -8.634193     -4.039298      5.334857
  H      -7.498508     -5.403073      5.456488
  H      -8.545364     -5.234345      4.026474
  H      -6.433676     -3.181277      4.898975
  H      -6.683335     -2.079030      2.828079
  H      -8.269105     -2.247623      3.609507
  H      -6.164754     -3.163667      0.732417
  H      -6.993715     -4.277279     -1.339360
  H     -11.704972     -6.772262     -3.177321
  H     -12.810343     -8.921391     -2.611184
  H     -12.068598    -10.226426     -0.618997
  H     -10.185105     -9.378527      0.777331
  H      -9.051836     -7.251902      0.192279
  H     -10.842157     -4.825655      0.513402
  H     -10.008327     -3.745546      2.576703
  H      -5.311336     -6.489536      6.323037
  H      -5.173779     -4.717004      6.381564
  H      -4.819952     -5.683551      7.834858
  H      -2.909176     -6.764149      6.588373
  H      -2.625073     -5.007900      8.210222
  H      -2.799632     -3.734816      6.995110
  H      -0.720834     -6.899945      7.381523
  H       1.731323     -6.943704      7.136152
  H       2.923303     -5.516473      9.280780
  H       3.971858     -7.139286     10.835388
  H       5.946308     -8.478482     10.111561
  H       6.862296     -8.183595      7.810839
  H       5.784008     -6.588760      6.233990
  H       1.718792     -2.717663      6.282507
  H      -0.752520     -2.691816      6.466891
  N      -3.965209     -2.839090      4.703861
  H      -4.043414     -2.024957      5.322088
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655482-bdaW/orca E -7538.733376608984
  N      -3.317850     -3.446541      1.941087
  C      -2.968743     -4.312424      0.810362
  C      -2.799438     -5.750254      1.258781
  N      -3.807126     -6.057316      2.300828
  C      -5.181873     -6.172386      1.749964
  C      -6.180688     -5.835156      2.839792
  N      -5.784046     -4.603642      3.542075
  Mo     -3.868477     -4.217713      3.699469
  N      -3.086842     -5.631971      4.861187
  C      -2.480391     -6.791405      4.192308
  C      -3.415741     -7.255291      3.090541
  H      -2.309929     -7.606825      4.910436
  H      -1.489985     -6.531580      3.781001
  H      -4.326461     -7.677445      3.535522
  H      -2.959379     -8.015916      2.435794
  H      -7.168169     -5.704376      2.376184
  H      -6.271126     -6.665474      3.564468
  H      -5.283511     -5.445066      0.935632
  H      -5.345427     -7.181418      1.337525
  H      -2.018264     -3.974134      0.366407
  H      -3.735813     -4.221199      0.016882
  H      -1.808727     -5.872423      1.718921
  H      -2.882552     -6.459861      0.418663
  C      -4.198150     -1.099184      1.808993
  C      -2.993085     -2.023246      1.668821
  C      -1.810304     -1.484505      2.511946
  C      -0.615168     -2.388611      2.519254
  C      -0.624549     -3.531983      3.322237
  C       0.437764     -4.428593      3.345280
  C       1.555096     -4.192851      2.532819
  S       2.856603     -5.393319      2.546865
  C       4.324255     -4.417041      2.758402
  C       5.511154     -4.917101      2.206118
  C       6.715494     -4.247545      2.426063
  C       6.742057     -3.069592      3.174945
  C       5.555051     -2.572714      3.720140
  C       4.350606     -3.246385      3.527534
  C       1.582436     -3.052820      1.713848
  C       0.513741     -2.160199      1.718219
  C      -7.967231     -4.686891      4.760535
  C      -6.893327     -3.811099      4.113421
  C      -7.478938     -2.800850      3.085371
  C      -8.012109     -3.397177      1.812090
  C      -7.185848     -3.523488      0.687598
  C      -7.634270     -4.151523     -0.473647
  C      -8.944101     -4.642507     -0.544937
  S      -9.493269     -5.368826     -2.066163
  C     -10.302327     -6.862022     -1.541848
  C     -11.350941     -7.333079     -2.344283
  C     -11.981504     -8.536925     -2.030192
  C     -11.588140     -9.268731     -0.908227
  C     -10.545375     -8.794084     -0.107886
  C      -9.894493     -7.602526     -0.424008
  C      -9.799381     -4.476265      0.554910
  C      -9.332177     -3.868656      1.716107
  C      -4.723990     -5.669296      6.738402
  C      -3.250344     -5.742920      6.329019
  C      -2.424199     -4.730963      7.145401
  C      -0.930620     -4.749499      6.943261
  C      -0.190415     -5.931227      7.121828
  C       1.196260     -5.945902      7.011505
  C       1.893749     -4.753863      6.754991
  S       3.650537     -4.679117      6.553959
  C       4.281887     -5.898401      7.678251
  C       3.774019     -6.085001      8.971139
  C       4.368625     -7.017188      9.819346
  C       5.483010     -7.749827      9.399773
  C       5.998494     -7.548643      8.118212
  C       5.396474     -6.634825      7.252384
  C       1.168144     -3.570367      6.568802
  C      -0.224316     -3.579520      6.648046
  H      -4.632936     -1.182687      2.814875
  H      -3.889797     -0.054685      1.660815
  H      -4.978130     -1.331276      1.072726
  H      -2.662360     -1.999670      0.617455
  H      -2.167901     -1.322794      3.541609
  H      -1.543246     -0.501013      2.099043
  H      -1.500807     -3.698744      3.958968
  H       0.434456     -5.276448      4.029470
  H       5.489510     -5.828867      1.606681
  H       7.635765     -4.644177      1.994289
  H       7.682739     -2.541469      3.334756
  H       5.568206     -1.660920      4.319686
  H       3.434512     -2.871893      3.986736
  H       2.447738     -2.866986      1.076597
  H       0.551539     -1.272488      1.082125
  H      -8.656515     -4.047087      5.328515
  H      -7.521020     -5.409118      5.456825
  H      -8.562061     -5.239858      4.021844
  H      -6.447863     -3.194636      4.906506
  H      -6.686902     -2.080055      2.841504
  H      -8.276230     -2.248733      3.607964
  H      -6.159936     -3.153000      0.738752
  H      -6.972588     -4.270735     -1.333625
  H     -11.673559     -6.752812     -3.210371
  H     -12.796811     -8.895238     -2.660557
  H     -12.091813    -10.202703     -0.656698
  H     -10.226751     -9.362774      0.767622
  H      -9.072035     -7.244269      0.196852
  H     -10.829939     -4.828435      0.496534
  H     -10.010040     -3.746503      2.563668
  H      -5.294925     -6.507629      6.316403
  H      -5.182420     -4.733022      6.393322
  H      -4.811857     -5.707501      7.833110
  H      -2.888727     -6.750707      6.590280
  H      -2.636257     -4.968348      8.201863
  H      -2.815256     -3.715851      6.973259
  H      -0.707688     -6.864276      7.359219
  H       1.745805     -6.878621      7.145363
  H       2.917513     -5.501161      9.310083
  H       3.966431     -7.161183     10.823621
  H       5.947547     -8.473269     10.070878
  H       6.867180     -8.116148      7.780644
  H       5.785428     -6.488347      6.243068
  H       1.700468     -2.641981      6.352274
  H      -0.771623     -2.645125      6.503366
  N      -3.989888     -2.828996      4.740964
  H      -4.085153     -2.019819      5.361245
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655482-bdaW/orca E -7538.735897161423
  N      -3.302265     -3.459097      2.009843
  C      -2.944366     -4.329039      0.887824
  C      -2.790752     -5.763307      1.345235
  N      -3.816088     -6.062110      2.367732
  C      -5.180613     -6.176294      1.801004
  C      -6.195398     -5.825634      2.869797
  N      -5.816545     -4.584188      3.560182
  Mo     -3.909849     -4.184429      3.759536
  N      -3.121964     -5.588555      4.915025
  C      -2.508735     -6.758453      4.277187
  C      -3.435088     -7.245063      3.178174
  H      -2.339617     -7.552006      5.019520
  H      -1.516725     -6.500596      3.868406
  H      -4.348153     -7.663853      3.621587
  H      -2.971145     -8.014211      2.538491
  H      -7.176715     -5.703125      2.390081
  H      -6.294593     -6.646451      3.604253
  H      -5.268260     -5.461622      0.973784
  H      -5.346001     -7.190403      1.400455
  H      -1.986498     -3.993238      0.458137
  H      -3.701805     -4.233613      0.085543
  H      -1.809170     -5.886141      1.823873
  H      -2.860309     -6.477052      0.507045
  C      -4.195227     -1.113688      1.852685
  C      -2.986898     -2.033094      1.724820
  C      -1.802610     -1.482363      2.552637
  C      -0.603858     -2.380880      2.556176
  C      -0.601344     -3.506541      3.383879
  C       0.460902     -4.403598      3.408055
  C       1.567849     -4.183217      2.577089
  S       2.880792     -5.373314      2.603745
  C       4.337445     -4.368151      2.751846
  C       5.536783     -4.894703      2.252995
  C       6.731348     -4.196890      2.437448
  C       6.734894     -2.963437      3.092362
  C       5.534555     -2.437680      3.578899
  C       4.340139     -3.139233      3.424974
  C       1.584229     -3.058591      1.736984
  C       0.514018     -2.166464      1.735429
  C      -8.022446     -4.657213      4.742059
  C      -6.938674     -3.786915      4.105270
  C      -7.503553     -2.789384      3.055987
  C      -8.008667     -3.400631      1.779145
  C      -7.156870     -3.539541      0.675404
  C      -7.575770     -4.186817     -0.486103
  C      -8.881425     -4.686239     -0.579809
  S      -9.391087     -5.435302     -2.103358
  C     -10.223465     -6.915206     -1.578680
  C     -11.254509     -7.390843     -2.401549
  C     -11.898028     -8.588828     -2.089804
  C     -11.536199     -9.309278     -0.949570
  C     -10.512510     -8.828911     -0.127813
  C      -9.848116     -7.643744     -0.441390
  C      -9.761945     -4.508501      0.498720
  C      -9.323840     -3.881593      1.661389
  C      -4.752661     -5.568490      6.803166
  C      -3.282190     -5.658854      6.389828
  C      -2.436431     -4.635921      7.164991
  C      -0.945637     -4.703359      6.955535
  C      -0.235470     -5.898503      7.164890
  C       1.149493     -5.955165      7.041521
  C       1.875902     -4.793269      6.732078
  S       3.627757     -4.772652      6.482025
  C       4.258785     -6.012892      7.583304
  C       3.800150     -6.173702      8.898141
  C       4.395695     -7.123260      9.726681
  C       5.463817     -7.898800      9.264770
  C       5.930817     -7.724002      7.960545
  C       5.325637     -6.793210      7.114641
  C       1.180497     -3.595128      6.521078
  C      -0.210323     -3.561845      6.619418
  H      -4.622610     -1.173693      2.863124
  H      -3.892375     -0.071195      1.679559
  H      -4.978733     -1.364767      1.126128
  H      -2.660852     -2.023358      0.671429
  H      -2.148580     -1.307451      3.584618
  H      -1.547883     -0.500731      2.126350
  H      -1.461047     -3.653438      4.042122
  H       0.463216     -5.237375      4.109588
  H       5.532847     -5.848989      1.723215
  H       7.661720     -4.615170      2.049607
  H       7.667744     -2.413498      3.222976
  H       5.529362     -1.480350      4.103113
  H       3.412611     -2.739588      3.838081
  H       2.445158     -2.881778      1.090823
  H       0.544671     -1.290692      1.082516
  H      -8.724253     -4.012316      5.288821
  H      -7.587767     -5.368660      5.456894
  H      -8.603930     -5.220293      4.000311
  H      -6.504507     -3.165553      4.900191
  H      -6.708634     -2.068116      2.822882
  H      -8.312355     -2.231125      3.554579
  H      -6.133752     -3.164400      0.743293
  H      -6.892530     -4.315534     -1.327771
  H     -11.554504     -6.818456     -3.281088
  H     -12.699007     -8.950861     -2.736424
  H     -12.049981    -10.238447     -0.700080
  H     -10.219421     -9.388143      0.762751
  H      -9.040481     -7.281169      0.196696
  H     -10.789523     -4.866304      0.422596
  H     -10.021070     -3.750178      2.491822
  H      -5.332727     -6.406030      6.392580
  H      -5.206407     -4.630479      6.455688
  H      -4.835060     -5.595622      7.899012
  H      -2.924721     -6.662783      6.671092
  H      -2.650436     -4.822630      8.231765
  H      -2.804180     -3.619260      6.955226
  H      -0.774710     -6.809330      7.437577
  H       1.674768     -6.897369      7.204384
  H       2.981593     -5.555853      9.269443
  H       4.031835     -7.247046     10.748262
  H       5.930081     -8.635224      9.920627
  H       6.762678     -8.325214      7.589829
  H       5.674912     -6.667980      6.087566
  H       1.734400     -2.688870      6.267066
  H      -0.733742     -2.617821      6.450057
  N      -4.051636     -2.784001      4.786196
  H      -4.173138     -1.973305      5.398264
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655482-bdaW/orca E -7538.737813871206
  N      -3.297515     -3.455535      2.073654
  C      -2.960657     -4.320354      0.941737
  C      -2.819884     -5.757978      1.389794
  N      -3.846935     -6.057765      2.408600
  C      -5.210137     -6.169904      1.843186
  C      -6.225706     -5.816220      2.909290
  N      -5.853530     -4.569010      3.592528
  Mo     -3.951011     -4.159749      3.811135
  N      -3.149359     -5.563943      4.945900
  C      -2.532621     -6.737143      4.317866
  C      -3.462783     -7.233801      3.225528
  H      -2.358783     -7.521083      5.069891
  H      -1.542263     -6.477111      3.904835
  H      -4.372487     -7.652539      3.675905
  H      -2.999701     -8.006802      2.589417
  H      -7.207846     -5.701007      2.428910
  H      -6.321214     -6.633544      3.648421
  H      -5.296809     -5.460011      1.011379
  H      -5.381539     -7.185345      1.447010
  H      -2.002251     -3.990470      0.508920
  H      -3.724316     -4.207832      0.146960
  H      -1.839154     -5.889606      1.867625
  H      -2.891698     -6.465467      0.546348
  C      -4.181736     -1.097359      1.933928
  C      -2.983915     -2.026845      1.786474
  C      -1.775024     -1.489664      2.588165
  C      -0.584815     -2.399280      2.560367
  C      -0.570471     -3.514778      3.404280
  C       0.481106     -4.426566      3.403085
  C       1.563944     -4.228431      2.531339
  S       2.864821     -5.432988      2.521289
  C       4.328059     -4.447690      2.713272
  C       5.520277     -4.947165      2.175358
  C       6.717752     -4.265711      2.384040
  C       6.732248     -3.075802      3.106070
  C       5.539381     -2.576518      3.631971
  C       4.341506     -3.261770      3.451022
  C       1.568152     -3.111990      1.677614
  C       0.509636     -2.206265      1.699402
  C      -8.065607     -4.654887      4.762664
  C      -6.983938     -3.777050      4.133535
  C      -7.546527     -2.786231      3.078072
  C      -8.018122     -3.403449      1.790133
  C      -7.140511     -3.529242      0.704450
  C      -7.523564     -4.183843     -0.466903
  C      -8.818632     -4.707401     -0.588942
  S      -9.280965     -5.462071     -2.127577
  C     -10.126658     -6.942952     -1.627105
  C     -11.141285     -7.413609     -2.475729
  C     -11.790257     -8.615346     -2.186909
  C     -11.450701     -9.344117     -1.043795
  C     -10.444474     -8.867788     -0.195291
  C      -9.774231     -7.679209     -0.485962
  C      -9.724492     -4.545905      0.471926
  C      -9.322047     -3.910209      1.644860
  C      -4.759527     -5.548211      6.856322
  C      -3.292281     -5.614361      6.428477
  C      -2.452420     -4.570604      7.182275
  C      -0.963013     -4.628929      6.967291
  C      -0.248470     -5.824610      7.146849
  C       1.134006     -5.873692      7.014195
  C       1.854910     -4.704173      6.728286
  S       3.603640     -4.673017      6.468041
  C       4.241347     -5.954301      7.523516
  C       3.829731     -6.111830      8.855223
  C       4.429104     -7.091664      9.650039
  C       5.456146     -7.901214      9.137799
  C       5.876780     -7.730941      7.816753
  C       5.266322     -6.769840      7.004103
  C       1.155297     -3.503409      6.549724
  C      -0.233597     -3.477439      6.654654
  H      -4.584037     -1.135386      2.958459
  H      -3.873445     -0.058913      1.735733
  H      -4.986050     -1.354228      1.230154
  H      -2.679851     -2.020562      0.725225
  H      -2.093834     -1.312319      3.630054
  H      -1.523564     -0.508871      2.158584
  H      -1.408322     -3.638602      4.097284
  H       0.492895     -5.253802      4.116244
  H       5.508007     -5.865161      1.592000
  H       7.642000     -4.662387      1.964063
  H       7.667572     -2.538878      3.257721
  H       5.542531     -1.653084      4.206536
  H       3.419669     -2.883794      3.892184
  H       2.412674     -2.951351      1.003620
  H       0.532137     -1.337953      1.034491
  H      -8.779691     -4.013643      5.298886
  H      -7.630979     -5.357572      5.486915
  H      -8.635137     -5.227326      4.018343
  H      -6.557459     -3.155141      4.931546
  H      -6.757973     -2.052546      2.861313
  H      -8.371616     -2.239263      3.563154
  H      -6.125016     -3.137508      0.793753
  H      -6.819057     -4.300034     -1.293520
  H     -11.425067     -6.834171     -3.356802
  H     -12.577782     -8.973715     -2.854034
  H     -11.968274    -10.276505     -0.812682
  H     -10.169541     -9.432989      0.698296
  H      -8.980012     -7.320119      0.172839
  H     -10.744195     -4.921875      0.373922
  H     -10.039112     -3.790557      2.460682
  H      -5.333245     -6.385835      6.437422
  H      -5.229817     -4.609105      6.531435
  H      -4.830221     -5.594834      7.952974
  H      -2.915339     -6.610038      6.714306
  H      -2.662144     -4.737681      8.254263
  H      -2.828836     -3.559960      6.957516
  H      -0.781921     -6.743290      7.400690
  H       1.661114     -6.817304      7.149378
  H       3.044526     -5.466998      9.266067
  H       4.101357     -7.212451     10.684688
  H       5.926525     -8.660604      9.767656
  H       6.676246     -8.358749      7.406621
  H       5.578589     -6.649576      5.964201
  H       1.703978     -2.589703      6.314884
  H      -0.761100     -2.532758      6.506712
  N      -4.083990     -2.762508      4.837464
  H      -4.213743     -1.956542      5.453874
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655482-bdaW/orca E -7538.739051050867
  N      -3.276472     -3.463891      2.064636
  C      -2.960635     -4.317118      0.917039
  C      -2.823672     -5.760017      1.347271
  N      -3.844987     -6.071016      2.367007
  C      -5.210213     -6.189791      1.808859
  C      -6.223011     -5.849605      2.882150
  N      -5.857512     -4.600782      3.566799
  Mo     -3.961623     -4.167333      3.783534
  N      -3.128108     -5.565804      4.896298
  C      -2.505563     -6.735248      4.267024
  C      -3.444376     -7.241016      3.183742
  H      -2.319795     -7.515965      5.018552
  H      -1.520234     -6.467301      3.844078
  H      -4.344918     -7.666691      3.646034
  H      -2.980305     -8.013262      2.547130
  H      -7.210270     -5.747009      2.408838
  H      -6.302128     -6.670963      3.618106
  H      -5.307338     -5.478992      0.979522
  H      -5.382456     -7.204214      1.410199
  H      -2.004450     -3.989615      0.477369
  H      -3.732636     -4.188351      0.132485
  H      -1.840204     -5.896674      1.817171
  H      -2.897857     -6.455707      0.494303
  C      -4.157453     -1.096222      1.939844
  C      -2.967139     -2.033226      1.774725
  C      -1.734987     -1.509040      2.554697
  C      -0.546965     -2.425270      2.497156
  C      -0.513534     -3.535014      3.349387
  C       0.535933     -4.449593      3.327973
  C       1.598643     -4.256370      2.434763
  S       2.912287     -5.449174      2.425514
  C       4.359689     -4.453668      2.705309
  C       5.592146     -4.952235      2.252077
  C       6.776042     -4.262642      2.529828
  C       6.737519     -3.066261      3.241097
  C       5.504894     -2.568032      3.684749
  C       4.319821     -3.260561      3.432244
  C       1.585082     -3.145820      1.572030
  C       0.526059     -2.239895      1.608258
  C      -8.052058     -4.730685      4.767835
  C      -6.989675     -3.830486      4.136586
  C      -7.579607     -2.823249      3.115440
  C      -8.068170     -3.416808      1.824682
  C      -7.213701     -3.501948      0.720008
  C      -7.613557     -4.131296     -0.455776
  C      -8.901749     -4.673708     -0.560880
  S      -9.389185     -5.401499     -2.100089
  C     -10.217537     -6.893892     -1.608691
  C     -11.269795     -7.339020     -2.415617
  C     -11.906590     -8.547216     -2.129609
  C     -11.516704     -9.307455     -1.031370
  C     -10.473707     -8.856174     -0.224628
  C      -9.816225     -7.661066     -0.512541
  C      -9.784627     -4.554462      0.520539
  C      -9.365869     -3.941033      1.696128
  C      -4.714208     -5.572724      6.824447
  C      -3.249968     -5.613272      6.383190
  C      -2.418621     -4.558856      7.129707
  C      -0.925960     -4.617987      6.926206
  C      -0.213624     -5.816193      7.100667
  C       1.172479     -5.864060      6.988041
  C       1.898113     -4.691731      6.725177
  S       3.652410     -4.654422      6.504795
  C       4.254629     -5.935280      7.573382
  C       3.781588     -6.109711      8.876903
  C       4.353755     -7.073854      9.697236
  C       5.416473     -7.848526      9.239855
  C       5.896838     -7.662923      7.946521
  C       5.311538     -6.719204      7.106722
  C       1.201186     -3.487958      6.549726
  C      -0.190478     -3.462399      6.637166
  H      -4.539077     -1.118672      2.971969
  H      -3.846611     -0.062732      1.721519
  H      -4.975753     -1.357670      1.253832
  H      -2.684681     -2.023973      0.707611
  H      -2.030884     -1.338657      3.603706
  H      -1.488460     -0.525984      2.127905
  H      -1.325300     -3.644659      4.073356
  H       0.565596     -5.270227      4.049277
  H       5.622069     -5.877345      1.680872
  H       7.731888     -4.658897      2.175466
  H       7.662746     -2.524202      3.449309
  H       5.465842     -1.639020      4.250941
  H       3.366354     -2.882830      3.808384
  H       2.418265     -2.986973      0.885226
  H       0.536230     -1.375259      0.938723
  H      -8.765424     -4.105149      5.321586
  H      -7.599444     -5.436408      5.476801
  H      -8.625180     -5.299980      4.024058
  H      -6.557019     -3.220512      4.940819
  H      -6.803623     -2.075353      2.902112
  H      -8.400413     -2.297097      3.625776
  H      -6.202535     -3.097000      0.796585
  H      -6.926054     -4.213140     -1.296225
  H     -11.593613     -6.733829     -3.260376
  H     -12.723842     -8.885431     -2.763143
  H     -12.024239    -10.244938     -0.802604
  H     -10.160536     -9.445440      0.633967
  H      -8.994627     -7.320792      0.113953
  H     -10.799380     -4.945583      0.436217
  H     -10.065481     -3.853093      2.527853
  H      -5.280571     -6.407050      6.389671
  H      -5.197527     -4.631100      6.524999
  H      -4.775412     -5.646259      7.920127
  H      -2.855017     -6.602568      6.665937
  H      -2.636581     -4.711226      8.202645
  H      -2.795282     -3.551702      6.889471
  H      -0.749863     -6.737953      7.339431
  H       1.697701     -6.809762      7.120828
  H       2.970894     -5.489765      9.244531
  H       3.978144     -7.207171     10.709623
  H       5.868523     -8.592663      9.890567
  H       6.724217     -8.262706      7.580914
  H       5.670621     -6.585926      6.088111
  H       1.754259     -2.571333      6.334610
  H      -0.716418     -2.515572      6.491638
  N      -4.084215     -2.778429      4.818431
  H      -4.218819     -1.978257      5.442040
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655482-bdaW/orca E -7538.740203880414
  N      -3.256571     -3.450784      2.083358
  C      -2.931176     -4.315609      0.945794
  C      -2.786270     -5.753033      1.394160
  N      -3.814218     -6.064310      2.407909
  C      -5.169667     -6.223383      1.837259
  C      -6.201808     -5.889373      2.896035
  N      -5.864376     -4.621966      3.564102
  Mo     -3.981988     -4.139263      3.790661
  N      -3.121360     -5.485985      4.938060
  C      -2.475918     -6.661005      4.336434
  C      -3.398679     -7.207249      3.256215
  H      -2.283176     -7.428656      5.102082
  H      -1.491973     -6.388435      3.912107
  H      -4.293390     -7.637301      3.725367
  H      -2.914744     -7.988192      2.646134
  H      -7.185366     -5.819924      2.410583
  H      -6.267573     -6.702106      3.644000
  H      -5.273996     -5.527142      0.994935
  H      -5.319887     -7.247038      1.452858
  H      -1.973674     -3.991989      0.505364
  H      -3.698015     -4.202085      0.156908
  H      -1.805307     -5.871809      1.873342
  H      -2.840508     -6.455896      0.545049
  C      -4.169042     -1.096473      1.900210
  C      -2.966110     -2.023124      1.763933
  C      -1.741359     -1.477023      2.544808
  C      -0.540748     -2.385499      2.501715
  C      -0.481658     -3.481256      3.374546
  C       0.578326     -4.382673      3.354737
  C       1.621909     -4.193601      2.446414
  S       2.952909     -5.368514      2.446211
  C       4.388074     -4.342881      2.695966
  C       5.619671     -4.830108      2.227353
  C       6.793611     -4.113660      2.473628
  C       6.746330     -2.901997      3.171951
  C       5.515708     -2.415681      3.632554
  C       4.340267     -3.133391      3.409612
  C       1.585047     -3.099054      1.563938
  C       0.515946     -2.203809      1.598298
  C      -8.077622     -4.752555      4.743612
  C      -7.012685     -3.856460      4.109148
  C      -7.595981     -2.866201      3.061638
  C      -8.050575     -3.484763      1.770151
  C      -7.165953     -3.590737      0.688113
  C      -7.530031     -4.248477     -0.486500
  C      -8.813984     -4.794143     -0.613490
  S      -9.258325     -5.561160     -2.150640
  C     -10.206481     -6.976914     -1.627407
  C     -11.220401     -7.417659     -2.491151
  C     -11.947039     -8.566505     -2.173636
  C     -11.686438     -9.269547     -0.986011
  C     -10.681359     -8.823122     -0.121244
  C      -9.933094     -7.689660     -0.440732
  C      -9.727809     -4.651248      0.442774
  C      -9.342436     -4.013735      1.618562
  C      -4.699657     -5.469509      6.867899
  C      -3.234857     -5.510285      6.427453
  C      -2.405325     -4.445377      7.160104
  C      -0.906914     -4.536112      6.976421
  C      -0.221100     -5.751124      7.162652
  C       1.169412     -5.830022      7.067522
  C       1.925497     -4.671645      6.813196
  S       3.684814     -4.675077      6.607734
  C       4.235655     -6.063804      7.587755
  C       3.775551     -6.287529      8.894431
  C       4.305465     -7.338381      9.650667
  C       5.314139     -8.151287      9.126551
  C       5.781113     -7.917151      7.830634
  C       5.236247     -6.885145      7.054371
  C       1.256546     -3.451032      6.626232
  C      -0.139645     -3.394959      6.695177
  H      -4.553610     -1.097932      2.926243
  H      -3.871143     -0.067184      1.652341
  H      -4.975245     -1.388032      1.216175
  H      -2.682384     -2.021482      0.699133
  H      -2.043111     -1.306129      3.587865
  H      -1.502174     -0.492994      2.111887
  H      -1.272484     -3.585892      4.114724
  H       0.630850     -5.191637      4.084998
  H       5.656925     -5.769954      1.668561
  H       7.748862     -4.500466      2.107115
  H       7.664288     -2.340449      3.356734
  H       5.469773     -1.474307      4.190497
  H       3.388454     -2.763129      3.798704
  H       2.406563     -2.943033      0.865786
  H       0.506444     -1.351486      0.912896
  H      -8.803910     -4.120040      5.272673
  H      -7.628675     -5.438389      5.475438
  H      -8.633184     -5.343864      4.003626
  H      -6.598153     -3.227326      4.908281
  H      -6.820404     -2.116222      2.851247
  H      -8.432458     -2.339997      3.548121
  H      -6.158215     -3.181998      0.783520
  H      -6.816758     -4.346212     -1.307605
  H     -11.443707     -6.854638     -3.404636
  H     -12.733901     -8.902288     -2.852068
  H     -12.265058    -10.159289     -0.732839
  H     -10.469723     -9.368469      0.808674
  H      -9.141953     -7.352823      0.232011
  H     -10.738579     -5.046590      0.340363
  H     -10.065060     -3.910026      2.431463
  H      -5.263471     -6.302215      6.425854
  H      -5.178019     -4.527712      6.568921
  H      -4.764173     -5.549169      7.961382
  H      -2.835297     -6.491591      6.728233
  H      -2.640843     -4.569004      8.233678
  H      -2.764341     -3.439337      6.887592
  H      -0.780539     -6.662937      7.396943
  H       1.673187     -6.790190      7.206291
  H       3.008063     -5.638430      9.312135
  H       3.940191     -7.510194     10.665558
  H       5.735362     -8.963610      9.727282
  H       6.566059     -8.547179      7.414589
  H       5.583563     -6.712416      6.033604
  H       1.834604     -2.547156      6.412331
  H      -0.644611     -2.436383      6.535268
  N      -4.134495     -2.726639      4.797544
  H      -4.285345     -1.919728      5.412894
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655482-bdaW/orca E -7538.741254798052
  N      -3.286316     -3.402809      2.178493
  C      -2.970618     -4.271762      1.039376
  C      -2.848189     -5.713874      1.483758
  N      -3.888961     -6.016701      2.487612
  C      -5.238177     -6.173271      1.901689
  C      -6.281145     -5.836451      2.950798
  N      -5.939508     -4.574106      3.621664
  Mo     -4.059384     -4.097334      3.860061
  N      -3.205181     -5.432195      5.025414
  C      -2.569727     -6.614462      4.426451
  C      -3.488945     -7.157086      3.344473
  H      -2.389469     -7.385830      5.188207
  H      -1.583785     -6.354762      4.003142
  H      -4.389836     -7.575839      3.811779
  H      -3.005780     -7.946941      2.744914
  H      -7.258851     -5.762339      2.455624
  H      -6.358068     -6.649655      3.696808
  H      -5.329340     -5.472988      1.060724
  H      -5.388583     -7.195325      1.513336
  H      -2.006145     -3.965555      0.602150
  H      -3.732211     -4.145899      0.247607
  H      -1.871452     -5.845205      1.970085
  H      -2.901354     -6.410801      0.629875
  C      -4.166479     -1.038615      1.993091
  C      -2.976041     -1.983161      1.858317
  C      -1.747566     -1.462473      2.648067
  C      -0.565104     -2.392974      2.597336
  C      -0.508734     -3.485817      3.468146
  C       0.538312     -4.402842      3.423193
  C       1.559874     -4.239116      2.484805
  S       2.855938     -5.449389      2.423303
  C       4.326717     -4.468617      2.616771
  C       5.500986     -4.974889      2.052255
  C       6.700316     -4.293576      2.239282
  C       6.736081     -3.097741      2.973826
  C       5.563461     -2.593486      3.529921
  C       4.362044     -3.274923      3.366147
  C       1.523885     -3.147023      1.606208
  C       0.474780     -2.231408      1.673280
  C      -8.172410     -4.679981      4.771379
  C      -7.086725     -3.798034      4.151944
  C      -7.641120     -2.804696      3.085245
  C      -8.059062     -3.430652      1.783748
  C      -7.144590     -3.533719      0.723579
  C      -7.471445     -4.197560     -0.460662
  C      -8.745741     -4.757838     -0.617466
  S      -9.143341     -5.526349     -2.170051
  C      -9.973524     -7.025753     -1.699536
  C     -11.006322     -7.480784     -2.529507
  C     -11.636274     -8.695735     -2.258446
  C     -11.257798     -9.452120     -1.152407
  C     -10.231940     -8.992098     -0.323007
  C      -9.580852     -7.791614     -0.597416
  C      -9.689187     -4.618697      0.416430
  C      -9.341933     -3.970457      1.600251
  C      -4.758887     -5.396051      6.975464
  C      -3.299830     -5.454034      6.513507
  C      -2.445136     -4.396926      7.230562
  C      -0.951809     -4.507597      7.015732
  C      -0.279866     -5.734578      7.163686
  C       1.103526     -5.832468      7.020960
  C       1.867176     -4.682377      6.754446
  S       3.616397     -4.713797      6.471036
  C       4.209333     -6.060467      7.467857
  C       3.874093     -6.176303      8.828773
  C       4.435999     -7.203135      9.588068
  C       5.351014     -8.101961      9.008579
  C       5.693356     -7.974676      7.657548
  C       5.117417     -6.963755      6.881199
  C       1.212348     -3.449066      6.609477
  C      -0.176405     -3.372972      6.731833
  H      -4.553113     -1.028998      3.015032
  H      -3.854803     -0.018715      1.737763
  H      -4.972918     -1.324416      1.310129
  H      -2.688813     -1.978844      0.796512
  H      -2.051688     -1.297435      3.690154
  H      -1.487161     -0.482200      2.224293
  H      -1.285313     -3.578981      4.221561
  H       0.592681     -5.214633      4.142211
  H       5.473055     -5.901397      1.461788
  H       7.610069     -4.693537      1.796823
  H       7.674093     -2.563939      3.110557
  H       5.582621     -1.665129      4.116499
  H       3.455423     -2.889224      3.829154
  H       2.327355     -3.011146      0.881852
  H       0.463531     -1.382396      0.987497
  H      -8.901929     -4.036758      5.283055
  H      -7.742999     -5.365817      5.515759
  H      -8.717859     -5.271042      4.024219
  H      -6.681536     -3.167702      4.955295
  H      -6.855369     -2.059009      2.890642
  H      -8.490651     -2.274888      3.548462
  H      -6.143701     -3.113954      0.843618
  H      -6.734415     -4.288734     -1.265041
  H     -11.318837     -6.877086     -3.380520
  H     -12.438707     -9.042779     -2.910654
  H     -11.759611    -10.394799     -0.935814
  H      -9.926961     -9.579838      0.540802
  H      -8.770965     -7.446146      0.044161
  H     -10.693958     -5.021631      0.289628
  H     -10.088223     -3.869284      2.394689
  H      -5.339489     -6.215735      6.527516
  H      -5.224745     -4.444566      6.690099
  H      -4.812215     -5.488489      8.068504
  H      -2.904280     -6.436623      6.812112
  H      -2.663971     -4.513199      8.304700
  H      -2.792787     -3.389144      6.957574
  H      -0.843629     -6.642561      7.399673
  H       1.594556     -6.802758      7.124214
  H       3.179252     -5.460316      9.286846
  H       4.169890     -7.291482     10.646463
  H       5.797359     -8.897158      9.609815
  H       6.405336     -8.673574      7.198047
  H       5.365949     -6.873104      5.817536
  H       1.796234     -2.551850      6.386436
  H      -0.668815     -2.403420      6.608638
  N      -4.201561     -2.683293      4.866850
  H      -4.342151     -1.877554      5.482661
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655482-bdaW/orca E -7538.741923352575
  N      -3.291740     -3.426704      2.246483
  C      -2.993226     -4.284601      1.094401
  C      -2.871823     -5.731180      1.520131
  N      -3.911746     -6.041904      2.519674
  C      -5.258085     -6.191701      1.928812
  C      -6.303366     -5.862808      2.975124
  N      -5.963291     -4.609805      3.658466
  Mo     -4.085870     -4.128640      3.907924
  N      -3.214076     -5.469841      5.053910
  C      -2.586684     -6.649121      4.445832
  C      -3.512434     -7.185469      3.369019
  H      -2.403113     -7.420211      5.204246
  H      -1.604277     -6.387650      4.018981
  H      -4.413235     -7.603712      3.837240
  H      -3.034425     -7.973411      2.762357
  H      -7.280157     -5.779307      2.478036
  H      -6.385368     -6.681174      3.713111
  H      -5.344367     -5.483018      1.095912
  H      -5.406903     -7.209263      1.529531
  H      -2.032108     -3.975214      0.653075
  H      -3.763899     -4.143327      0.311696
  H      -1.894984     -5.871919      2.004022
  H      -2.930151     -6.417841      0.658941
  C      -4.150860     -1.049588      2.116108
  C      -2.974420     -2.005264      1.941765
  C      -1.729293     -1.509312      2.714089
  C      -0.562274     -2.449828      2.624051
  C      -0.492064     -3.537291      3.499137
  C       0.549624     -4.460817      3.430461
  C       1.546289     -4.311390      2.454959
  S       2.836357     -5.527500      2.358102
  C       4.310459     -4.558828      2.549928
  C       5.490719     -5.088001      2.018891
  C       6.695414     -4.420338      2.208544
  C       6.729670     -3.213571      2.907357
  C       5.549601     -2.685243      3.428425
  C       4.342955     -3.355300      3.264903
  C       1.490465     -3.225657      1.567653
  C       0.450351     -2.302145      1.661742
  C      -8.201169     -4.740155      4.785991
  C      -7.114108     -3.842783      4.193698
  C      -7.660875     -2.837592      3.137398
  C      -8.055161     -3.443947      1.818131
  C      -7.127191     -3.510656      0.768382
  C      -7.430819     -4.154699     -0.432154
  C      -8.694322     -4.733737     -0.616996
  S      -9.054881     -5.473434     -2.192031
  C      -9.947568     -6.955647     -1.776837
  C     -10.936592     -7.387079     -2.681134
  C     -11.609881     -8.592254     -2.458149
  C     -11.319055     -9.361506     -1.325750
  C     -10.336900     -8.924308     -0.420654
  C      -9.641844     -7.734378     -0.646976
  C      -9.651425     -4.632980      0.407067
  C      -9.328280     -4.002205      1.607270
  C      -4.729809     -5.423898      7.036706
  C      -3.280445     -5.480634      6.543697
  C      -2.413633     -4.408081      7.227142
  C      -0.926469     -4.505608      6.989573
  C      -0.238309     -5.721515      7.121198
  C       1.138887     -5.800556      6.957461
  C       1.879600     -4.645027      6.676797
  S       3.626029     -4.650834      6.391469
  C       4.232035     -5.933090      7.440432
  C       3.859098     -6.020133      8.787503
  C       4.426276     -6.993632      9.592153
  C       5.384924     -7.867140      9.071480
  C       5.764666     -7.768784      7.734326
  C       5.182980     -6.812030      6.912264
  C       1.207913     -3.422309      6.547080
  C      -0.172762     -3.363008      6.701048
  H      -4.508357     -1.032978      3.155582
  H      -3.833024     -0.032320      1.849890
  H      -4.986289     -1.326740      1.457241
  H      -2.705060     -1.993889      0.873184
  H      -2.011734     -1.354028      3.769085
  H      -1.466078     -0.527499      2.297779
  H      -1.251514     -3.622175      4.275490
  H       0.619852     -5.268606      4.159968
  H       5.462987     -6.018717      1.454138
  H       7.609973     -4.839546      1.792674
  H       7.671428     -2.688184      3.044555
  H       5.567268     -1.749640      3.984734
  H       3.430646     -2.951917      3.702517
  H       2.273380     -3.100633      0.814772
  H       0.424762     -1.456250      0.969921
  H      -8.940700     -4.109090      5.298888
  H      -7.776479     -5.434259      5.524997
  H      -8.735434     -5.322954      4.024074
  H      -6.717047     -3.226553      5.011255
  H      -6.878842     -2.081005      2.968065
  H      -8.520974     -2.324081      3.598065
  H      -6.134484     -3.075713      0.908465
  H      -6.684312     -4.217181     -1.228444
  H     -11.180548     -6.773681     -3.553023
  H     -12.377387     -8.921382     -3.169405
  H     -11.854787    -10.296907     -1.146793
  H     -10.099972     -9.522619      0.464407
  H      -8.864215     -7.407409      0.053600
  H     -10.648883     -5.050142      0.259531
  H     -10.085133     -3.930316      2.393287
  H      -5.322574     -6.237816      6.592938
  H      -5.202378     -4.466970      6.770724
  H      -4.759955     -5.526501      8.131976
  H      -2.874292     -6.459904      6.839909
  H      -2.614085     -4.502486      8.307401
  H      -2.770629     -3.407017      6.941293
  H      -0.782325     -6.634919      7.364599
  H       1.643206     -6.760097      7.055257
  H       3.129794     -5.323297      9.199868
  H       4.130702     -7.059761     10.639080
  H       5.836038     -8.619679      9.708584
  H       6.511245     -8.447799      7.320881
  H       5.461036     -6.744419      5.860235
  H       1.774593     -2.518029      6.322490
  H      -0.674584     -2.398319      6.607025
  N      -4.232243     -2.730503      4.931944
  H      -4.373030     -1.933311      5.555275
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655482-bdaW/orca E -7538.742057635560
  N      -3.276734     -3.407412      2.201413
  C      -2.983364     -4.276864      1.057101
  C      -2.846182     -5.715594      1.499001
  N      -3.880327     -6.021537      2.505192
  C      -5.223545     -6.194622      1.914395
  C      -6.273125     -5.864383      2.954849
  N      -5.944831     -4.601197      3.627721
  Mo     -4.072316     -4.093447      3.870055
  N      -3.177275     -5.406031      5.032175
  C      -2.544260     -6.590393      4.438714
  C      -3.469491     -7.149447      3.370896
  H      -2.354324     -7.350789      5.211028
  H      -1.562670     -6.327105      4.008935
  H      -4.367422     -7.566244      3.846685
  H      -2.989061     -7.943330      2.773939
  H      -7.251000     -5.793441      2.455842
  H      -6.348799     -6.675908      3.702072
  H      -5.316798     -5.494759      1.074867
  H      -5.357297     -7.218611      1.524774
  H      -2.029438     -3.963903      0.603412
  H      -3.763834     -4.150400      0.281222
  H      -1.867471     -5.844038      1.980216
  H      -2.904487     -6.413256      0.646271
  C      -4.145068     -1.033722      2.057083
  C      -2.967841     -1.987100      1.880013
  C      -1.719939     -1.477862      2.638833
  C      -0.551165     -2.412854      2.542296
  C      -0.461717     -3.487251      3.438140
  C       0.584907     -4.404436      3.370505
  C       1.569391     -4.261789      2.378482
  S       2.877919     -5.461919      2.300997
  C       4.332374     -4.472756      2.553047
  C       5.554167     -4.987176      2.086604
  C       6.748110     -4.304770      2.338876
  C       6.729770     -3.098499      3.030982
  C       5.506661     -2.584050      3.484578
  C       4.310982     -3.270752      3.260909
  C       1.491706     -3.191663      1.467256
  C       0.444205     -2.275185      1.555371
  C      -8.167189     -4.761727      4.771086
  C      -7.101989     -3.847227      4.167933
  C      -7.681167     -2.853666      3.124492
  C      -8.090477     -3.464506      1.813829
  C      -7.194880     -3.495966      0.740221
  C      -7.519076     -4.137894     -0.453571
  C      -8.769243     -4.754167     -0.605730
  S      -9.158134     -5.499902     -2.166125
  C      -9.973138     -7.009916     -1.712620
  C     -11.022138     -7.451456     -2.524749
  C     -11.642454     -8.673502     -2.262214
  C     -11.238180     -9.449318     -1.182670
  C     -10.196255     -9.001902     -0.371048
  C      -9.555276     -7.793844     -0.636625
  C      -9.693971     -4.692136      0.443683
  C      -9.352543     -4.058919      1.635089
  C      -4.695932     -5.314706      7.006502
  C      -3.245526     -5.390448      6.522676
  C      -2.381264     -4.305043      7.188474
  C      -0.888718     -4.420029      6.990211
  C      -0.213711     -5.639286      7.158656
  C       1.169335     -5.731407      7.041013
  C       1.929579     -4.585424      6.775705
  S       3.686066     -4.611987      6.562562
  C       4.191464     -6.045020      7.503813
  C       3.742153     -6.272355      8.813839
  C       4.216753     -7.376250      9.536084
  C       5.161108     -8.239729      8.973742
  C       5.619430     -8.001805      7.677008
  C       5.128768     -6.914718      6.934924
  C       1.272230     -3.359367      6.608472
  C      -0.116015     -3.288343      6.708926
  H      -4.486136     -1.001112      3.108981
  H      -3.833831     -0.015639      1.765629
  H      -4.994814     -1.327771      1.415430
  H      -2.707629     -1.987089      0.804667
  H      -1.993961     -1.320738      3.700458
  H      -1.463812     -0.494028      2.215225
  H      -1.209747     -3.568613      4.233762
  H       0.673261     -5.200457      4.122036
  H       5.567082     -5.917011      1.529670
  H       7.695863     -4.715126      1.976014
  H       7.662972     -2.560043      3.217773
  H       5.482790     -1.649793      4.033938
  H       3.365738     -2.879388      3.648811
  H       2.264233     -3.072654      0.701909
  H       0.401645     -1.439195      0.846447
  H      -8.912533     -4.142245      5.288782
  H      -7.724716     -5.446484      5.507264
  H      -8.698755     -5.355950      4.015523
  H      -6.706979     -3.225482      4.981323
  H      -6.920009     -2.081153      2.945068
  H      -8.540951     -2.360282      3.601252
  H      -6.212263     -3.031742      0.854677
  H      -6.800449     -4.171107     -1.268965
  H     -11.355340     -6.832589     -3.354758
  H     -12.457583     -9.009915     -2.899357
  H     -11.732909    -10.397880     -0.972678
  H      -9.871202     -9.605047      0.471850
  H      -8.732077     -7.456945     -0.008948
  H     -10.681589     -5.141019      0.322203
  H     -10.084509     -4.016148      2.440659
  H      -5.294293     -6.125289      6.566843
  H      -5.157168     -4.354906      6.729955
  H      -4.733370     -5.407813      8.102128
  H      -2.847197     -6.366734      6.841180
  H      -2.604992     -4.364033      8.272014
  H      -2.725146     -3.307719      6.863981
  H      -0.772281     -6.544934      7.397460
  H       1.664382     -6.692496      7.171260
  H       3.021844     -5.587186      9.259082
  H       3.858995     -7.552428     10.551274
  H       5.539394     -9.095728      9.547728
  H       6.354471     -8.671997      7.231834
  H       5.466976     -6.739861      5.915669
  H       1.854606     -2.462677      6.392512
  H      -0.608330     -2.322320      6.581234
  N      -4.238363     -2.682374      4.876548
  H      -4.383197     -1.881177      5.494922
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655482-bdaW/orca E -7538.743090225260
  N      -3.258781     -3.413842      2.203203
  C      -2.955055     -4.273608      1.053005
  C      -2.815435     -5.715715      1.485415
  N      -3.858406     -6.036095      2.480636
  C      -5.194499     -6.224461      1.874834
  C      -6.259105     -5.913883      2.907800
  N      -5.945052     -4.652878      3.593086
  Mo     -4.079962     -4.122715      3.847417
  N      -3.177131     -5.425784      5.018667
  C      -2.530598     -6.603271      4.425251
  C      -3.444105     -7.162648      3.347896
  H      -2.343728     -7.369916      5.191522
  H      -1.544938     -6.334052      4.004783
  H      -4.342099     -7.585085      3.817359
  H      -2.953571     -7.953568      2.756027
  H      -7.230977     -5.849225      2.398992
  H      -6.334382     -6.732347      3.647108
  H      -5.290064     -5.519657      1.039627
  H      -5.311752     -7.246559      1.476828
  H      -1.999722     -3.955459      0.604121
  H      -3.730987     -4.146345      0.274479
  H      -1.840157     -5.840826      1.973828
  H      -2.860014     -6.404918      0.625398
  C      -4.148177     -1.049733      2.046676
  C      -2.958051     -1.990682      1.889480
  C      -1.726452     -1.484598      2.677158
  C      -0.541899     -2.408446      2.577859
  C      -0.439074     -3.494976      3.451877
  C       0.609322     -4.407322      3.357944
  C       1.585374     -4.244854      2.372570
  S       2.893959     -5.442077      2.264154
  C       4.352707     -4.460647      2.564881
  C       5.578371     -4.966886      2.093483
  C       6.773285     -4.286760      2.378293
  C       6.753415     -3.092967      3.111994
  C       5.527833     -2.588031      3.571029
  C       4.330742     -3.269987      3.311715
  C       1.500133     -3.159029      1.487229
  C       0.447927     -2.250196      1.596610
  C      -8.180182     -4.814104      4.726134
  C      -7.108473     -3.902953      4.127320
  C      -7.678721     -2.901876      3.082913
  C      -8.076958     -3.507755      1.767966
  C      -7.165839     -3.555436      0.706085
  C      -7.477642     -4.201269     -0.488344
  C      -8.733749     -4.798535     -0.653774
  S      -9.112268     -5.551883     -2.212313
  C     -10.046610     -6.989949     -1.731221
  C     -11.109193     -7.374208     -2.551522
  C     -11.825457     -8.534895     -2.256048
  C     -11.504590     -9.304930     -1.133762
  C     -10.448843     -8.916071     -0.313812
  C      -9.711974     -7.771269     -0.612674
  C      -9.674766     -4.715454      0.382122
  C      -9.342557     -4.084750      1.575468
  C      -4.700058     -5.362172      6.982116
  C      -3.247370     -5.424990      6.505651
  C      -2.396380     -4.348576      7.191132
  C      -0.900333     -4.458562      7.004032
  C      -0.225307     -5.682167      7.142960
  C       1.161494     -5.770445      7.023421
  C       1.924989     -4.614902      6.792407
  S       3.676499     -4.637498      6.529691
  C       4.237415     -6.003862      7.518177
  C       3.939307     -6.089703      8.886741
  C       4.462142     -7.141771      9.639402
  C       5.304433     -8.094686      9.044915
  C       5.613307     -7.997436      7.687258
  C       5.073640     -6.961263      6.917337
  C       1.267527     -3.383908      6.660602
  C      -0.124489     -3.318385      6.753706
  H      -4.507093     -1.028195      3.080075
  H      -3.847683     -0.031392      1.764386
  H      -4.975426     -1.349479      1.390808
  H      -2.682740     -1.975317      0.823622
  H      -2.018914     -1.357514      3.728571
  H      -1.474958     -0.489861      2.280859
  H      -1.174720     -3.591582      4.250351
  H       0.703908     -5.216311      4.080018
  H       5.593517     -5.891692      1.505236
  H       7.723414     -4.689720      2.011016
  H       7.687515     -2.558201      3.325380
  H       5.501691     -1.660713      4.153893
  H       3.384079     -2.883157      3.700038
  H       2.266725     -3.024152      0.725491
  H       0.397006     -1.405151      0.906673
  H      -8.926370     -4.191846      5.237926
  H      -7.743769     -5.498255      5.466272
  H      -8.707479     -5.408862      3.969264
  H      -6.717860     -3.281916      4.944026
  H      -6.912442     -2.132801      2.911903
  H      -8.542032     -2.407156      3.552123
  H      -6.179564     -3.105619      0.832180
  H      -6.744392     -4.248123     -1.293207
  H     -11.378127     -6.758130     -3.412653
  H     -12.650971     -8.826795     -2.898615
  H     -12.075402    -10.203556     -0.897690
  H     -10.189147     -9.515741      0.563397
  H      -8.880143     -7.479523      0.021745
  H     -10.665496     -5.150702      0.249863
  H     -10.086540     -4.027907      2.371287
  H      -5.292317     -6.160727      6.517406
  H      -5.156394     -4.396305      6.723824
  H      -4.746044     -5.483297      8.072042
  H      -2.845380     -6.401372      6.818042
  H      -2.627243     -4.419952      8.268968
  H      -2.741214     -3.352113      6.872925
  H      -0.787226     -6.596922      7.351266
  H       1.654888     -6.738268      7.117957
  H       3.300487     -5.334530      9.354324
  H       4.223265     -7.207156     10.702241
  H       5.721521     -8.909405      9.641073
  H       6.269225     -8.736598      7.217615
  H       5.295391     -6.893194      5.850072
  H       1.850500     -2.481435      6.462694
  H      -0.620119     -2.352180      6.629714
  N      -4.262600     -2.724854      4.862858
  H      -4.413081     -1.925380      5.487017
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655482-bdaW/orca E -7538.743538014263
  N      -3.286798     -3.381270      2.317090
  C      -2.982972     -4.249079      1.172510
  C      -2.861816     -5.690605      1.613850
  N      -3.922251     -5.998014      2.596071
  C      -5.250104     -6.184465      1.973251
  C      -6.328569     -5.860862      2.988685
  N      -6.016456     -4.598085      3.669933
  Mo     -4.154174     -4.071183      3.946993
  N      -3.256539     -5.359642      5.132003
  C      -2.616842     -6.550259      4.555165
  C      -3.526244     -7.117312      3.479879
  H      -2.440605     -7.308278      5.332182
  H      -1.628089     -6.294492      4.135612
  H      -4.430939     -7.526782      3.948324
  H      -3.037388     -7.919720      2.901531
  H      -7.291234     -5.791858      2.464555
  H      -6.422498     -6.674199      3.732500
  H      -5.329747     -5.484019      1.130398
  H      -5.366985     -7.209439      1.580949
  H      -2.021192     -3.942148      0.730187
  H      -3.751792     -4.117930      0.389030
  H      -1.893455     -5.821053      2.116548
  H      -2.899224     -6.383485      0.755929
  C      -4.146061     -1.005296      2.151084
  C      -2.968351     -1.962600      2.000303
  C      -1.731082     -1.473349      2.788448
  C      -0.562465     -2.414862      2.681177
  C      -0.456954     -3.491154      3.565451
  C       0.577663     -4.419356      3.459363
  C       1.528116     -4.286575      2.443953
  S       2.806354     -5.510826      2.294774
  C       4.292252     -4.555116      2.472520
  C       5.452301     -5.086563      1.903017
  C       6.660048     -4.421359      2.058315
  C       6.720430     -3.216900      2.765863
  C       5.562810     -2.688436      3.327866
  C       4.351370     -3.353569      3.195033
  C       1.437240     -3.212091      1.548148
  C       0.405778     -2.283335      1.676560
  C      -8.277621     -4.732748      4.762360
  C      -7.185343     -3.835941      4.178253
  C      -7.715610     -2.843112      3.098373
  C      -8.060768     -3.468983      1.775142
  C      -7.099029     -3.537549      0.753421
  C      -7.352182     -4.207271     -0.446590
  C      -8.599278     -4.809857     -0.659908
  S      -8.894667     -5.585319     -2.233254
  C      -9.785521     -7.066220     -1.809576
  C     -10.799483     -7.487265     -2.685926
  C     -11.469048     -8.690330     -2.450102
  C     -11.150097     -9.466259     -1.331535
  C     -10.143202     -9.039223     -0.453436
  C      -9.451406     -7.852742     -0.694525
  C      -9.591295     -4.705460      0.334361
  C      -9.316975     -4.050108      1.534545
  C      -4.749370     -5.247524      7.129137
  C      -3.306076     -5.330580      6.622483
  C      -2.424227     -4.249817      7.268441
  C      -0.934424     -4.390105      7.049720
  C      -0.280923     -5.629077      7.164302
  C       1.098590     -5.745236      7.004755
  C       1.876549     -4.604296      6.746961
  S       3.621580     -4.657193      6.440540
  C       4.189215     -6.048814      7.389768
  C       3.846597     -6.204729      8.744741
  C       4.378790     -7.262669      9.477183
  C       5.274876     -8.152456      8.876535
  C       5.625920     -7.986222      7.532346
  C       5.076211     -6.943480      6.782255
  C       1.240604     -3.357650      6.642848
  C      -0.142503     -3.262237      6.788011
  H      -4.501600     -0.965080      3.182877
  H      -3.835670      0.004102      1.854761
  H      -4.976329     -1.304528      1.503771
  H      -2.690550     -1.954294      0.936178
  H      -2.019539     -1.344605      3.840344
  H      -1.466819     -0.481939      2.395205
  H      -1.174585     -3.568453      4.375906
  H       0.675016     -5.223078      4.184197
  H       5.404104     -6.016536      1.329381
  H       7.556709     -4.840457      1.609702
  H       7.663931     -2.694036      2.875796
  H       5.600688     -1.751499      3.890894
  H       3.456688     -2.946200      3.658854
  H       2.184233     -3.101289      0.761835
  H       0.351283     -1.446851      0.977868
  H      -9.033485     -4.098995      5.247499
  H      -7.862771     -5.409670      5.523772
  H      -8.789324     -5.335028      4.000668
  H      -6.808203     -3.208733      4.996765
  H      -6.936665     -2.080293      2.945043
  H      -8.596079     -2.334365      3.528022
  H      -6.118765     -3.085287      0.916599
  H      -6.576572     -4.270268     -1.219704
  H     -11.064397     -6.867842     -3.546168
  H     -12.255498     -9.012866     -3.140134
  H     -11.683012    -10.399254     -1.142669
  H      -9.884703     -9.643741      0.420214
  H      -8.654356     -7.532911     -0.017114
  H     -10.576106     -5.140886      0.164359
  H     -10.100934     -3.976490      2.297021
  H      -5.363061     -6.040196      6.676285
  H      -5.198495     -4.277474      6.879228
  H      -4.774967     -5.366621      8.221230
  H      -2.906931     -6.305052      6.942592
  H      -2.636832     -4.290635      8.350351
  H      -2.756795     -3.255302      6.933071
  H      -0.854050     -6.534801      7.383617
  H       1.574168     -6.724704      7.083403
  H       3.168321     -5.494972      9.217412
  H       4.107249     -7.381728     10.530614
  H       5.701311     -8.969951      9.457492
  H       6.324682     -8.676201      7.058937
  H       5.332391     -6.818350      5.725494
  H       1.835476     -2.464544      6.434913
  H      -0.617998     -2.280940      6.698714
  N      -4.337982     -2.660154      4.948198
  H      -4.488462     -1.859739      5.568629
