121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655491-Hz74/orca E -7592.012663918618
  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
  N      -3.789701     -1.505819      5.739566
  H      -2.928976     -0.987925      5.627249
  H      -4.573084     -0.913744      5.499910
  H      -3.877754     -1.809155      6.699728
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655491-Hz74/orca E -7594.547980926171
  N      -3.321206     -3.380117      1.929896
  C      -2.944179     -4.294973      0.878947
  C      -2.779197     -5.718610      1.421571
  N      -3.770761     -5.980272      2.455463
  C      -5.102733     -6.152546      1.889391
  C      -6.138582     -5.798908      2.940069
  N      -5.728350     -4.572567      3.587211
  Mo     -3.790925     -4.243087      3.665986
  N      -3.109506     -5.537547      5.073024
  C      -2.533569     -6.680344      4.421102
  C      -3.428295     -7.131605      3.276415
  H      -2.400987     -7.532165      5.108530
  H      -1.535936     -6.455396      4.012899
  H      -4.349655     -7.525456      3.711472
  H      -2.951751     -7.924546      2.679912
  H      -7.115169     -5.706177      2.438753
  H      -6.233438     -6.617547      3.677605
  H      -5.211026     -5.445215      1.067014
  H      -5.242895     -7.174049      1.503566
  H      -1.982672     -4.005862      0.415675
  H      -3.689659     -4.288177      0.054473
  H      -1.790101     -5.799889      1.880968
  H      -2.844969     -6.452546      0.601149
  C      -4.181726     -1.059017      1.708548
  C      -2.979958     -2.008584      1.622751
  C      -1.873319     -1.471143      2.570279
  C      -0.734577     -2.425652      2.635266
  C      -0.845223     -3.594646      3.382384
  C       0.235777     -4.454638      3.457169
  C       1.398750     -4.189626      2.739772
  S       2.721016     -5.379002      2.797917
  C       4.174814     -4.355915      2.853810
  C       5.359684     -4.878033      2.350051
  C       6.524110     -4.133609      2.423397
  C       6.511507     -2.869058      2.990734
  C       5.329625     -2.356527      3.496452
  C       4.164429     -3.096940      3.437655
  C       1.484982     -3.060735      1.939903
  C       0.427502     -2.178250      1.915000
  C      -7.927470     -4.648688      4.765364
  C      -6.834927     -3.810107      4.079567
  C      -7.474058     -2.849427      3.011406
  C      -7.991360     -3.484715      1.762596
  C      -7.146852     -3.600499      0.657387
  C      -7.579038     -4.192480     -0.513262
  C      -8.872085     -4.668510     -0.600514
  S      -9.401126     -5.372358     -2.148883
  C     -10.144866     -6.889343     -1.615572
  C     -11.173565     -7.415248     -2.385404
  C     -11.752974     -8.616014     -2.024857
  C     -11.312459     -9.290628     -0.896982
  C     -10.278773     -8.763938     -0.136765
  C      -9.683785     -7.567832     -0.494548
  C      -9.745080     -4.534599      0.472077
  C      -9.301249     -3.949456      1.644978
  C      -4.736673     -5.595252      6.883482
  C      -3.255865     -5.718621      6.492908
  C      -2.417172     -4.756057      7.378682
  C      -0.948692     -4.820308      7.087642
  C      -0.244903     -6.020224      7.216864
  C       1.116572     -6.090490      6.985387
  C       1.812375     -4.933670      6.657692
  S       3.561864     -4.940671      6.327013
  C       4.237287     -6.129194      7.460695
  C       3.777722     -6.272405      8.762517
  C       4.384235     -7.195223      9.597608
  C       5.453508     -7.955655      9.147811
  C       5.919092     -7.793264      7.853398
  C       5.312571     -6.883733      7.007694
  C       1.125884     -3.732982      6.518854
  C      -0.238980     -3.687155      6.721396
  H      -4.684284     -1.199735      2.663460
  H      -3.860386     -0.023361      1.616690
  H      -4.887178     -1.264981      0.915005
  H      -2.577364     -1.941352      0.597531
  H      -2.310685     -1.343469      3.560182
  H      -1.532459     -0.501526      2.204005
  H      -1.798904     -3.779937      3.913582
  H       0.206290     -5.328738      4.082471
  H       5.360059     -5.863656      1.908582
  H       7.443698     -4.542382      2.030941
  H       7.420033     -2.287231      3.042136
  H       5.311804     -1.376328      3.951110
  H       3.250225     -2.702239      3.846711
  H       2.376533     -2.867569      1.360895
  H       0.503899     -1.280870      1.316160
  H      -8.619318     -3.994070      5.291099
  H      -7.476007     -5.324085      5.488162
  H      -8.492044     -5.237895      4.047760
  H      -6.433059     -3.128084      4.840430
  H      -6.692908     -2.144862      2.728654
  H      -8.280056     -2.310913      3.513872
  H      -6.134135     -3.233132      0.737660
  H      -6.929582     -4.292236     -1.372898
  H     -11.510095     -6.878251     -3.260449
  H     -12.554302     -9.022230     -2.624643
  H     -11.771032    -10.225793     -0.612871
  H      -9.925120     -9.289963      0.737772
  H      -8.867571     -7.159657      0.094177
  H     -10.762555     -4.889318      0.385887
  H      -9.987192     -3.842436      2.473268
  H      -5.292223     -6.426323      6.452374
  H      -5.140135     -4.671765      6.474245
  H      -4.866688     -5.612095      7.964000
  H      -2.921617     -6.733715      6.769629
  H      -2.585762     -5.053484      8.418029
  H      -2.773994     -3.733963      7.258373
  H      -0.771232     -6.921079      7.499212
  H       1.641598     -7.035543      7.076452
  H       2.950806     -5.673247      9.114629
  H       4.023345     -7.313407     10.608803
  H       5.923909     -8.671160      9.805863
  H       6.753408     -8.379837      7.496706
  H       5.661898     -6.748876      5.992397
  H       1.665128     -2.838134      6.252632
  H      -0.750907     -2.741768      6.612745
  N      -3.747394     -2.432127      4.701606
  N      -3.704032     -1.178952      5.402809
  H      -2.821003     -0.699437      5.224261
  H      -4.474582     -0.591549      5.101869
  H      -3.793382     -1.376297      6.443885
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655491-Hz74/orca E -7594.579573604887
  N      -3.341511     -3.387948      1.907407
  C      -2.967842     -4.297222      0.833880
  C      -2.784214     -5.718278      1.361735
  N      -3.774621     -5.994960      2.414729
  C      -5.128637     -6.169019      1.851194
  C      -6.150369     -5.829673      2.919441
  N      -5.735332     -4.595681      3.583855
  Mo     -3.800803     -4.252825      3.653728
  N      -3.091120     -5.559428      5.030529
  C      -2.493052     -6.707136      4.363514
  C      -3.401874     -7.164402      3.230731
  H      -2.342431     -7.559445      5.045074
  H      -1.497467     -6.468645      3.948799
  H      -4.316525     -7.573890      3.675017
  H      -2.927416     -7.947160      2.616296
  H      -7.132229     -5.736048      2.429442
  H      -6.235940     -6.657802      3.650133
  H      -5.249562     -5.452496      1.031922
  H      -5.265905     -7.188200      1.454740
  H      -2.013916     -3.997508      0.364031
  H      -3.722562     -4.285836      0.017990
  H      -1.787029     -5.798441      1.811507
  H      -2.855760     -6.451042      0.539888
  C      -4.197205     -1.047504      1.688849
  C      -3.000365     -2.004218      1.591746
  C      -1.864981     -1.464157      2.506006
  C      -0.713501     -2.414133      2.574844
  C      -0.805648     -3.581968      3.341600
  C       0.279186     -4.451055      3.418865
  C       1.440994     -4.190119      2.686216
  S       2.765383     -5.375486      2.748533
  C       4.224895     -4.361377      2.850979
  C       5.414229     -4.877867      2.330191
  C       6.593387     -4.146165      2.440391
  C       6.593373     -2.899006      3.061260
  C       5.407242     -2.391275      3.585463
  C       4.226838     -3.119363      3.491001
  C       1.515380     -3.058815      1.870168
  C       0.448994     -2.172943      1.839615
  C      -7.920856     -4.647633      4.808286
  C      -6.832796     -3.812543      4.110973
  C      -7.463559     -2.832305      3.058620
  C      -8.000094     -3.456758      1.804792
  C      -7.166522     -3.580368      0.684636
  C      -7.620472     -4.172567     -0.488554
  C      -8.929247     -4.640862     -0.563548
  S      -9.480842     -5.340164     -2.106148
  C     -10.213620     -6.875767     -1.595279
  C     -11.253635     -7.389328     -2.373833
  C     -11.827472     -8.611395     -2.041086
  C     -11.372981     -9.320909     -0.931655
  C     -10.330084     -8.807719     -0.161687
  C      -9.739788     -7.591871     -0.491628
  C      -9.789544     -4.495090      0.528041
  C      -9.322030     -3.911099      1.700047
  C      -4.737428     -5.603883      6.854426
  C      -3.252818     -5.721906      6.463823
  C      -2.420508     -4.746789      7.340070
  C      -0.938789     -4.792656      7.076182
  C      -0.222976     -5.990519      7.211233
  C       1.149642     -6.045240      7.005906
  C       1.852591     -4.874914      6.706855
  S       3.607804     -4.864803      6.417974
  C       4.260167     -6.082059      7.537110
  C       3.773351     -6.264135      8.833787
  C       4.367768     -7.212754      9.660767
  C       5.453911     -7.962971      9.211669
  C       5.947853     -7.763371      7.924752
  C       5.352379     -6.828226      7.084830
  C       1.155715     -3.673629      6.562873
  C      -0.224775     -3.644366      6.731787
  H      -4.685476     -1.175515      2.660828
  H      -3.868535     -0.007691      1.581101
  H      -4.928508     -1.253994      0.905454
  H      -2.615873     -1.953262      0.559273
  H      -2.286511     -1.324767      3.501524
  H      -1.531921     -0.493109      2.119884
  H      -1.754399     -3.770072      3.891534
  H       0.254357     -5.325550      4.065587
  H       5.408460     -5.851125      1.843627
  H       7.516526     -4.552335      2.032411
  H       7.514948     -2.326699      3.140670
  H       5.398897     -1.424063      4.084544
  H       3.308867     -2.727834      3.919676
  H       2.406900     -2.867856      1.278430
  H       0.517939     -1.276246      1.224678
  H      -8.598656     -3.984407      5.354682
  H      -7.464785     -5.340766      5.523103
  H      -8.511926     -5.227719      4.092971
  H      -6.408418     -3.142411      4.874706
  H      -6.671910     -2.129894      2.775390
  H      -8.259781     -2.282035      3.576579
  H      -6.140877     -3.221297      0.753629
  H      -6.975964     -4.282278     -1.359626
  H     -11.605315     -6.826284     -3.236172
  H     -12.638058     -9.006584     -2.649772
  H     -11.828198    -10.273053     -0.669139
  H      -9.964074     -9.361941      0.700375
  H      -8.916742     -7.197803      0.105175
  H     -10.818328     -4.840761      0.456704
  H     -10.001032     -3.796891      2.543605
  H      -5.297755     -6.444559      6.429701
  H      -5.151275     -4.678610      6.439788
  H      -4.867277     -5.612118      7.942212
  H      -2.915445     -6.732385      6.748120
  H      -2.604460     -5.042222      8.382934
  H      -2.787772     -3.721013      7.209698
  H      -0.750189     -6.906315      7.475727
  H       1.679982     -6.989964      7.096746
  H       2.932890     -5.672770      9.188886
  H       3.983686     -7.359581     10.668252
  H       5.915489     -8.700281      9.864719
  H       6.796392     -8.343142      7.567178
  H       5.724716     -6.668633      6.074151
  H       1.698176     -2.763537      6.315733
  H      -0.748746     -2.696415      6.618060
  N      -3.789323     -2.520096      4.676400
  N      -3.780365     -1.279188      5.393969
  H      -2.900820     -0.757256      5.234131
  H      -4.573654     -0.688929      5.106188
  H      -3.863850     -1.488388      6.424912
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655491-Hz74/orca E -7594.598256849187
  N      -3.346777     -3.403054      1.900959
  C      -2.971989     -4.306480      0.809289
  C      -2.780803     -5.726572      1.323743
  N      -3.775730     -6.013269      2.387043
  C      -5.145014     -6.184293      1.822239
  C      -6.158776     -5.854485      2.900626
  N      -5.741692     -4.617282      3.579790
  Mo     -3.812576     -4.261296      3.657162
  N      -3.081500     -5.584688      4.995992
  C      -2.467425     -6.736303      4.324282
  C      -3.384468     -7.197420      3.199068
  H      -2.306600     -7.585123      5.007665
  H      -1.473299     -6.487491      3.911215
  H      -4.297421     -7.615474      3.643980
  H      -2.913110     -7.971630      2.570620
  H      -7.143394     -5.755058      2.418728
  H      -6.241576     -6.687795      3.626146
  H      -5.267265     -5.461186      1.006031
  H      -5.279334     -7.200497      1.416836
  H      -2.021212     -3.998057      0.340824
  H      -3.730254     -4.284964     -0.001631
  H      -1.781970     -5.810864      1.773047
  H      -2.855690     -6.459333      0.502062
  C      -4.197458     -1.052573      1.688621
  C      -3.003104     -2.008510      1.586737
  C      -1.853506     -1.467737      2.483465
  C      -0.687785     -2.406747      2.558192
  C      -0.764493     -3.569703      3.338927
  C       0.321003     -4.442700      3.427698
  C       1.485028     -4.187063      2.689688
  S       2.810628     -5.365896      2.770457
  C       4.266116     -4.347405      2.869870
  C       5.461995     -4.874064      2.361082
  C       6.646840     -4.142347      2.472207
  C       6.646986     -2.883653      3.079387
  C       5.453315     -2.363962      3.590148
  C       4.267273     -3.092320      3.496785
  C       1.552334     -3.056480      1.860057
  C       0.478905     -2.169896      1.817699
  C      -7.917475     -4.652472      4.824617
  C      -6.831900     -3.816918      4.129808
  C      -7.445840     -2.821879      3.088473
  C      -7.990711     -3.439032      1.829856
  C      -7.162399     -3.574219      0.703415
  C      -7.628918     -4.168758     -0.470355
  C      -8.950276     -4.626740     -0.541755
  S      -9.515206     -5.321492     -2.078952
  C     -10.263382     -6.855481     -1.578301
  C     -11.309099     -7.352660     -2.369809
  C     -11.898133     -8.578635     -2.054043
  C     -11.456641     -9.309287     -0.947653
  C     -10.410342     -8.812622     -0.163340
  C      -9.804223     -7.594649     -0.476698
  C      -9.803300     -4.466387      0.560379
  C      -9.321135     -3.882399      1.730880
  C      -4.748952     -5.599941      6.824685
  C      -3.264314     -5.724276      6.438508
  C      -2.431370     -4.737606      7.294005
  C      -0.942878     -4.782868      7.049418
  C      -0.223487     -5.979899      7.209243
  C       1.155514     -6.033488      7.021581
  C       1.867330     -4.862467      6.715443
  S       3.621701     -4.847105      6.440952
  C       4.271258     -6.058064      7.568519
  C       3.783826     -6.238131      8.871542
  C       4.381671     -7.183691      9.706397
  C       5.474518     -7.935441      9.261678
  C       5.970362     -7.739013      7.969940
  C       5.370124     -6.807262      7.120474
  C       1.166178     -3.661299      6.548743
  C      -0.222607     -3.634756      6.699007
  H      -4.680193     -1.173517      2.668650
  H      -3.866756     -0.009947      1.573891
  H      -4.943284     -1.258037      0.911285
  H      -2.627251     -1.968640      0.551050
  H      -2.268009     -1.320564      3.485906
  H      -1.529383     -0.495072      2.086253
  H      -1.705312     -3.760235      3.897753
  H       0.293825     -5.309828      4.090054
  H       5.459334     -5.855463      1.882356
  H       7.574248     -4.557874      2.073550
  H       7.572859     -2.311503      3.158084
  H       5.444701     -1.387379      4.078674
  H       3.344237     -2.690443      3.916581
  H       2.446572     -2.867225      1.265478
  H       0.544009     -1.276665      1.190655
  H      -8.588051     -3.987072      5.384700
  H      -7.463909     -5.360882      5.531630
  H      -8.523242     -5.222206      4.106719
  H      -6.391870     -3.161053      4.897990
  H      -6.645104     -2.122877      2.809728
  H      -8.235655     -2.260521      3.611643
  H      -6.128573     -3.225301      0.765949
  H      -6.984932     -4.289348     -1.344364
  H     -11.654923     -6.775254     -3.229669
  H     -12.712071     -8.959223     -2.673978
  H     -11.924234    -10.263204     -0.698415
  H     -10.053866     -9.382821      0.697164
  H      -8.979722     -7.216365      0.131226
  H     -10.839692     -4.801200      0.497480
  H      -9.996179     -3.758454      2.581292
  H      -5.318325     -6.444616      6.410901
  H      -5.165793     -4.674634      6.402735
  H      -4.878909     -5.594153      7.916188
  H      -2.931112     -6.733000      6.733561
  H      -2.627648     -5.013862      8.343179
  H      -2.799758     -3.710560      7.141656
  H      -0.753231     -6.897361      7.479450
  H       1.686139     -6.979355      7.131544
  H       2.939320     -5.645850      9.225950
  H       3.995612     -7.326856     10.717721
  H       5.939058     -8.670549      9.921085
  H       6.823733     -8.319834      7.614680
  H       5.745168     -6.654427      6.106119
  H       1.710911     -2.748915      6.296841
  H      -0.751421     -2.687106      6.565339
  N      -3.826529     -2.631905      4.653541
  N      -3.851957     -1.414258      5.383230
  H      -2.981723     -0.856307      5.249211
  H      -4.657316     -0.820019      5.108714
  H      -3.935451     -1.632429      6.401915
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655491-Hz74/orca E -7594.607778291111
  N      -3.357161     -3.417882      1.891304
  C      -2.992095     -4.319980      0.790192
  C      -2.794661     -5.737246      1.299542
  N      -3.784659     -6.024949      2.372949
  C      -5.163103     -6.195746      1.817125
  C      -6.167355     -5.866972      2.903897
  N      -5.750135     -4.625921      3.583271
  Mo     -3.826529     -4.253246      3.664508
  N      -3.067417     -5.590777      4.961934
  C      -2.445228     -6.741178      4.290700
  C      -3.374452     -7.212312      3.180911
  H      -2.271291     -7.580629      4.982807
  H      -1.456261     -6.483087      3.872766
  H      -4.281972     -7.635965      3.632516
  H      -2.909757     -7.979965      2.539424
  H      -7.156483     -5.765295      2.432802
  H      -6.244641     -6.698830      3.631104
  H      -5.286795     -5.474327      0.999462
  H      -5.295933     -7.212397      1.412558
  H      -2.045906     -4.006019      0.317012
  H      -3.758927     -4.290988     -0.011056
  H      -1.794500     -5.824872      1.745910
  H      -2.877702     -6.475160      0.483257
  C      -4.202005     -1.062427      1.685902
  C      -3.012751     -2.019021      1.573489
  C      -1.840968     -1.473916      2.437758
  C      -0.664989     -2.401979      2.504903
  C      -0.718589     -3.552413      3.303949
  C       0.363358     -4.430673      3.384620
  C       1.515664     -4.184819      2.623662
  S       2.839445     -5.362385      2.697368
  C       4.292843     -4.350888      2.854125
  C       5.489014     -4.853102      2.319307
  C       6.678114     -4.135514      2.477332
  C       6.683009     -2.913556      3.156250
  C       5.488882     -2.418044      3.692736
  C       4.298854     -3.133787      3.554330
  C       1.567249     -3.058512      1.783616
  C       0.491868     -2.172909      1.744033
  C      -7.919066     -4.657865      4.835353
  C      -6.837164     -3.817535      4.146810
  C      -7.442193     -2.814763      3.113454
  C      -7.991336     -3.424517      1.851726
  C      -7.170392     -3.563908      0.720843
  C      -7.644545     -4.162898     -0.448702
  C      -8.969939     -4.617719     -0.515238
  S      -9.545738     -5.306460     -2.047797
  C     -10.291169     -6.844437     -1.555670
  C     -11.336941     -7.334325     -2.353879
  C     -11.922285     -8.567599     -2.056147
  C     -11.480872     -9.313090     -0.958957
  C     -10.437199     -8.822609     -0.165967
  C      -9.833643     -7.598700     -0.462751
  C      -9.814563     -4.451195      0.594100
  C      -9.323403     -3.866300      1.760397
  C      -4.740812     -5.594132      6.797774
  C      -3.259414     -5.715164      6.409731
  C      -2.427127     -4.723939      7.256546
  C      -0.934756     -4.756853      7.034808
  C      -0.208478     -5.950483      7.192924
  C       1.174331     -5.989471      7.032643
  C       1.886991     -4.808288      6.761281
  S       3.642775     -4.771033      6.522904
  C       4.274267     -6.018183      7.619158
  C       3.769012     -6.241257      8.909986
  C       4.355876     -7.211603      9.724156
  C       5.457870     -7.947672      9.273266
  C       5.972115     -7.709495      7.995183
  C       5.380988     -6.753806      7.164483
  C       1.177851     -3.610295      6.596721
  C      -0.215321     -3.598961      6.713939
  H      -4.670457     -1.168712      2.675452
  H      -3.871743     -0.020404      1.556202
  H      -4.965665     -1.271012      0.925394
  H      -2.656122     -1.995290      0.530642
  H      -2.231753     -1.310604      3.450378
  H      -1.531495     -0.503009      2.023287
  H      -1.640384     -3.737046      3.887240
  H       0.343390     -5.286146      4.063856
  H       5.484900     -5.803954      1.781340
  H       7.604654     -4.532507      2.056856
  H       7.611888     -2.351570      3.270570
  H       5.484207     -1.471586      4.238335
  H       3.376896     -2.753119      3.998048
  H       2.452987     -2.874447      1.173980
  H       0.546173     -1.287405      1.104017
  H      -8.589016     -3.996416      5.403115
  H      -7.468107     -5.374909      5.535927
  H      -8.530032     -5.220100      4.114651
  H      -6.386446     -3.174041      4.918460
  H      -6.640294     -2.113780      2.840479
  H      -8.229461     -2.249337      3.638290
  H      -6.134179     -3.219040      0.775490
  H      -7.001954     -4.290238     -1.323277
  H     -11.687282     -6.746514     -3.205477
  H     -12.735319     -8.941222     -2.682404
  H     -11.946405    -10.271931     -0.723076
  H     -10.080365     -9.403406      0.687968
  H      -9.011084     -7.227003      0.151587
  H     -10.853390     -4.781561      0.538980
  H      -9.993002     -3.738776      2.615365
  H      -5.316061     -6.436596      6.386429
  H      -5.163695     -4.666519      6.384747
  H      -4.865630     -5.589575      7.890778
  H      -2.926261     -6.725070      6.703006
  H      -2.633619     -4.991235      8.307202
  H      -2.799659     -3.698701      7.097204
  H      -0.735461     -6.876735      7.440058
  H       1.709091     -6.933302      7.138530
  H       2.918573     -5.660837      9.271612
  H       3.954802     -7.386308     10.725208
  H       5.914184     -8.702534      9.916642
  H       6.831872     -8.278070      7.634016
  H       5.770418     -6.573422      6.159911
  H       1.719904     -2.688808      6.369334
  H      -0.751055     -2.654296      6.580616
  N      -3.844925     -2.696109      4.638175
  N      -3.896504     -1.500231      5.370987
  H      -3.038459     -0.915827      5.252330
  H      -4.710838     -0.904983      5.111799
  H      -3.975141     -1.720291      6.384655
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655491-Hz74/orca E -7594.609958390035
  N      -3.369310     -3.434214      1.875018
  C      -3.014811     -4.334309      0.765021
  C      -2.808546     -5.747853      1.269804
  N      -3.791064     -6.036967      2.354395
  C      -5.179223     -6.207426      1.811090
  C      -6.171380     -5.880137      2.908488
  N      -5.753046     -4.635808      3.586679
  Mo     -3.835225     -4.247649      3.665216
  N      -3.046698     -5.595927      4.921405
  C      -2.417135     -6.743787      4.249586
  C      -3.360145     -7.225879      3.157717
  H      -2.228208     -7.573876      4.949419
  H      -1.434523     -6.475901      3.824693
  H      -4.260945     -7.654970      3.618364
  H      -2.903359     -7.987549      2.503423
  H      -7.166019     -5.776748      2.450630
  H      -6.240866     -6.710659      3.637420
  H      -5.306583     -5.487482      0.992574
  H      -5.311578     -7.224405      1.407442
  H      -2.074516     -4.013979      0.285213
  H      -3.791459     -4.299757     -0.025162
  H      -1.806226     -5.837236      1.711545
  H      -2.899848     -6.491129      0.459288
  C      -4.213404     -1.076011      1.679861
  C      -3.027712     -2.030926      1.553711
  C      -1.834497     -1.481359      2.384472
  C      -0.648421     -2.398440      2.440510
  C      -0.678023     -3.538002      3.254457
  C       0.400406     -4.421410      3.324062
  C       1.539529     -4.183967      2.539700
  S       2.861139     -5.360983      2.601629
  C       4.309326     -4.360129      2.837272
  C       5.507717     -4.821256      2.269140
  C       6.698502     -4.121370      2.488412
  C       6.703631     -2.956042      3.261160
  C       5.507165     -2.501510      3.830755
  C       4.315638     -3.201645      3.632730
  C       1.574485     -3.060377      1.691896
  C       0.497221     -2.175648      1.658587
  C      -7.911136     -4.664478      4.852261
  C      -6.834174     -3.819906      4.167210
  C      -7.433108     -2.808457      3.144382
  C      -7.989046     -3.409407      1.880166
  C      -7.177914     -3.550624      0.742914
  C      -7.662018     -4.151904     -0.422382
  C      -8.991304     -4.603887     -0.481820
  S      -9.581388     -5.283872     -2.009725
  C     -10.319534     -6.828415     -1.527472
  C     -11.368853     -7.309853     -2.328246
  C     -11.947369     -8.551679     -2.049344
  C     -11.499230     -9.314532     -0.966274
  C     -10.454598     -8.831520     -0.168797
  C      -9.856773     -7.600305     -0.448345
  C      -9.825079     -4.433684      0.636652
  C      -9.322674     -3.849885      1.798640
  C      -4.727599     -5.590473      6.761047
  C      -3.248631     -5.706136      6.373395
  C      -2.419672     -4.708684      7.212327
  C      -0.923554     -4.728310      7.015411
  C      -0.189860     -5.917578      7.175731
  C       1.196337     -5.941620      7.046389
  C       1.908436     -4.750760      6.809477
  S       3.665345     -4.691610      6.612284
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  C       3.749878     -6.241842      8.951241
  C       4.324440     -7.236231      9.745053
  C       5.438514     -7.954181      9.292378
  C       5.975553     -7.672542      8.032056
  C       5.395076     -6.693504      7.219682
  C       1.190967     -3.556884      6.642822
  C      -0.205852     -3.561003      6.723649
  H      -4.665322     -1.170024      2.679137
  H      -3.886145     -0.033987      1.535956
  H      -4.995172     -1.288306      0.937527
  H      -2.692182     -2.021227      0.503766
  H      -2.200508     -1.303822      3.406965
  H      -1.540965     -0.511801      1.954138
  H      -1.579403     -3.717848      3.862223
  H       0.388979     -5.266616      4.017576
  H       5.505580     -5.725532      1.655236
  H       7.625729     -4.486494      2.040244
  H       7.633531     -2.406736      3.422504
  H       5.502949     -1.601287      4.450381
  H       3.393175     -2.856373      4.105718
  H       2.450584     -2.880538      1.066522
  H       0.539690     -1.296712      1.007753
  H      -8.578117     -4.006863      5.429987
  H      -7.461125     -5.390668      5.544498
  H      -8.529712     -5.218339      4.130385
  H      -6.370415     -3.189398      4.941050
  H      -6.630751     -2.105248      2.876132
  H      -8.216696     -2.239934      3.673395
  H      -6.139547     -3.209372      0.788064
  H      -7.022873     -4.283810     -1.299202
  H     -11.728787     -6.709716     -3.167724
  H     -12.762297     -8.917417     -2.678578
  H     -11.960203    -10.279331     -0.744310
  H     -10.092097     -9.424912      0.674629
  H      -9.033351     -7.236137      0.168949
  H     -10.866184     -4.759846      0.590913
  H      -9.984965     -3.720541      2.659690
  H      -5.306408     -6.431984      6.351723
  H      -5.157029     -4.661702      6.355355
  H      -4.849091     -5.586644      7.855241
  H      -2.914410     -6.716562      6.665815
  H      -2.637621     -4.966147      8.264160
  H      -2.797151     -3.685990      7.044248
  H      -0.713325     -6.852089      7.400617
  H       1.735859     -6.882659      7.151632
  H       2.891039     -5.675344      9.316675
  H       3.904899     -7.443871     10.732662
  H       5.885510     -8.728221      9.919949
  H       6.844063     -8.226893      7.668440
  H       5.802385     -6.484002      6.227809
  H       1.729712     -2.626787      6.439674
  H      -0.748645     -2.619962      6.587891
  N      -3.855652     -2.759318      4.616052
  N      -3.929542     -1.585440      5.351814
  H      -3.084214     -0.976577      5.245940
  H      -4.753021     -0.989847      5.109594
  H      -4.000984     -1.807424      6.360317
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655491-Hz74/orca E -7594.610895131558
  N      -3.382486     -3.453555      1.882651
  C      -3.027471     -4.362055      0.780719
  C      -2.814134     -5.769389      1.298106
  N      -3.793238     -6.051629      2.386390
  C      -5.181710     -6.229492      1.847512
  C      -6.172272     -5.896066      2.944625
  N      -5.756841     -4.646259      3.612732
  Mo     -3.840981     -4.250656      3.682613
  N      -3.043594     -5.584330      4.946265
  C      -2.410888     -6.734795      4.283505
  C      -3.355885     -7.231126      3.199250
  H      -2.216417     -7.557191      4.990893
  H      -1.430730     -6.466525      3.853379
  H      -4.253629     -7.659218      3.666656
  H      -2.898409     -7.996918      2.550297
  H      -7.168276     -5.798581      2.489163
  H      -6.237379     -6.721346      3.679849
  H      -5.312269     -5.516646      1.023422
  H      -5.312377     -7.250062      1.452464
  H      -2.089887     -4.042078      0.295247
  H      -3.806766     -4.338079     -0.007112
  H      -1.810804     -5.850806      1.738994
  H      -2.904159     -6.520850      0.495014
  C      -4.241959     -1.104446      1.666891
  C      -3.050596     -2.052714      1.546531
  C      -1.855936     -1.489851      2.366437
  C      -0.666014     -2.402139      2.427237
  C      -0.687701     -3.533251      3.253512
  C       0.393735     -4.412570      3.327197
  C       1.527953     -4.180195      2.534777
  S       2.853853     -5.351990      2.603607
  C       4.301800     -4.342358      2.797770
  C       5.496019     -4.818096      2.233193
  C       6.687369     -4.110795      2.422181
  C       6.696834     -2.923385      3.160236
  C       5.504307     -2.453718      3.725690
  C       4.312382     -3.160953      3.558373
  C       1.555579     -3.065231      1.675607
  C       0.475594     -2.183973      1.638133
  C      -7.916064     -4.674321      4.876269
  C      -6.837165     -3.830150      4.194048
  C      -7.432956     -2.815344      3.173099
  C      -7.975137     -3.410985      1.900894
  C      -7.154347     -3.539179      0.769490
  C      -7.625927     -4.133133     -0.404260
  C      -8.952866     -4.590762     -0.478374
  S      -9.531122     -5.256087     -2.017392
  C     -10.270215     -6.807112     -1.556866
  C     -11.314520     -7.280514     -2.368815
  C     -11.891987     -8.526791     -2.108508
  C     -11.448301     -9.302145     -1.032686
  C     -10.409107     -8.827047     -0.223814
  C      -9.812185     -7.591555     -0.485084
  C      -9.795759     -4.434388      0.635094
  C      -9.305442     -3.858014      1.805620
  C      -4.725360     -5.560176      6.785545
  C      -3.246769     -5.680409      6.398445
  C      -2.416153     -4.674511      7.225407
  C      -0.919694     -4.702531      7.033667
  C      -0.192425     -5.893548      7.206374
  C       1.193860     -5.924725      7.083253
  C       1.912609     -4.739392      6.840179
  S       3.670448     -4.691289      6.649847
  C       4.265113     -5.996962      7.695830
  C       3.743965     -6.263712      8.973076
  C       4.303761     -7.276740      9.753341
  C       5.397385     -8.015022      9.284408
  C       5.928536     -7.734883      8.021386
  C       5.361978     -6.737067      7.222281
  C       1.201783     -3.543657      6.660751
  C      -0.195351     -3.540843      6.735334
  H      -4.688785     -1.189319      2.669158
  H      -3.922725     -0.062043      1.509068
  H      -5.025750     -1.331746      0.930497
  H      -2.719756     -2.052380      0.495008
  H      -2.217914     -1.302665      3.388736
  H      -1.568448     -0.523604      1.924826
  H      -1.584520     -3.711112      3.867846
  H       0.388597     -5.250142      4.030237
  H       5.490100     -5.739498      1.645487
  H       7.611332     -4.487563      1.977116
  H       7.627041     -2.368322      3.297626
  H       5.503752     -1.535636      4.318329
  H       3.393017     -2.803097      4.028276
  H       2.428478     -2.889031      1.044839
  H       0.512619     -1.311804      0.978105
  H      -8.583084     -4.016769      5.453918
  H      -7.468103     -5.402036      5.568047
  H      -8.534327     -5.226177      4.152767
  H      -6.372684     -3.202295      4.969560
  H      -6.631948     -2.106605      2.915816
  H      -8.223153     -2.253154      3.698917
  H      -6.118386     -3.192619      0.825444
  H      -6.978393     -4.253327     -1.276329
  H     -11.671584     -6.670624     -3.202314
  H     -12.702915     -8.886099     -2.746388
  H     -11.908584    -10.270374     -0.825088
  H     -10.049967     -9.430036      0.614119
  H      -8.992884     -7.233893      0.140691
  H     -10.835040     -4.764337      0.578244
  H      -9.975218     -3.738338      2.662132
  H      -5.305589     -6.403300      6.381935
  H      -5.153594     -4.633372      6.374275
  H      -4.846482     -5.548976      7.879658
  H      -2.913477     -6.688299      6.700608
  H      -2.637999     -4.915462      8.280286
  H      -2.789465     -3.653060      7.041517
  H      -0.721012     -6.823733      7.436560
  H       1.728416     -6.867110      7.198246
  H       2.901558     -5.681343      9.351366
  H       3.889092     -7.483047     10.743186
  H       5.833086     -8.803686      9.901449
  H       6.781050     -8.305153      7.645080
  H       5.764085     -6.529065      6.228218
  H       1.746041     -2.617837      6.452769
  H      -0.733204     -2.598564      6.589520
  N      -3.864799     -2.754499      4.629334
  N      -3.943523     -1.581367      5.359088
  H      -3.103115     -0.968183      5.246641
  H      -4.771526     -0.992032      5.117967
  H      -4.009077     -1.797736      6.366035
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655491-Hz74/orca E -7594.611638456264
  N      -3.389940     -3.474111      1.887387
  C      -3.035023     -4.391398      0.793872
  C      -2.819302     -5.793304      1.323516
  N      -3.797615     -6.066891      2.413415
  C      -5.185652     -6.249049      1.876585
  C      -6.175895     -5.907570      2.971532
  N      -5.761901     -4.653178      3.629814
  Mo     -3.847119     -4.254962      3.695177
  N      -3.046325     -5.576306      4.967308
  C      -2.411862     -6.730071      4.314000
  C      -3.358145     -7.238143      3.236008
  H      -2.214131     -7.545319      5.028747
  H      -1.433236     -6.463093      3.879740
  H      -4.254500     -7.663265      3.708655
  H      -2.900613     -8.008862      2.592971
  H      -7.172223     -5.813972      2.516537
  H      -6.239697     -6.727338      3.712989
  H      -5.316449     -5.542934      1.046871
  H      -5.316157     -7.272812      1.489801
  H      -2.098410     -4.074231      0.304534
  H      -3.815469     -4.375516      0.007060
  H      -1.815986     -5.869457      1.765251
  H      -2.908346     -6.552167      0.527281
  C      -4.256012     -1.130762      1.650749
  C      -3.062240     -2.076683      1.538045
  C      -1.866127     -1.504718      2.349716
  C      -0.675529     -2.416003      2.417961
  C      -0.695364     -3.538387      3.256233
  C       0.386422     -4.416307      3.337749
  C       1.519497     -4.191959      2.542005
  S       2.845969     -5.362486      2.623217
  C       4.291136     -4.352610      2.834315
  C       5.489661     -4.823728      2.275372
  C       6.679014     -4.117351      2.478164
  C       6.682059     -2.934970      3.224004
  C       5.485023     -2.469545      3.783168
  C       4.294925     -3.176299      3.602391
  C       1.546103     -3.085699      1.671875
  C       0.465591     -2.205376      1.626048
  C      -7.923635     -4.674645      4.889269
  C      -6.840993     -3.834176      4.208564
  C      -7.431678     -2.818793      3.185622
  C      -7.963484     -3.413557      1.909070
  C      -7.134065     -3.539435      0.784157
  C      -7.596249     -4.130696     -0.394261
  C      -8.922755     -4.588117     -0.479893
  S      -9.492509     -5.245127     -2.025844
  C     -10.241723     -6.795090     -1.577371
  C     -11.283057     -7.259777     -2.397964
  C     -11.866745     -8.505226     -2.148316
  C     -11.432745     -9.288272     -1.074317
  C     -10.396944     -8.821712     -0.256562
  C      -9.793691     -7.587322     -0.507414
  C      -9.773584     -4.435343      0.627820
  C      -9.292348     -3.861845      1.803244
  C      -4.725559     -5.531570      6.809536
  C      -3.248149     -5.656742      6.419980
  C      -2.414107     -4.641445      7.231729
  C      -0.918734     -4.670573      7.033432
  C      -0.190307     -5.860318      7.207571
  C       1.194970     -5.891619      7.075507
  C       1.911793     -4.707649      6.821276
  S       3.667913     -4.660969      6.615696
  C       4.266872     -5.982818      7.638697
  C       3.776985     -6.243768      8.929273
  C       4.338749     -7.269699      9.690617
  C       5.404337     -8.026982      9.189156
  C       5.905045     -7.752852      7.912599
  C       5.335355     -6.742109      7.132384
  C       1.199820     -3.512998      6.641135
  C      -0.196586     -3.510214      6.724768
  H      -4.700146     -1.205395      2.654897
  H      -3.940610     -0.089286      1.480324
  H      -5.040901     -1.369585      0.918691
  H      -2.733874     -2.086173      0.485736
  H      -2.225892     -1.306843      3.370841
  H      -1.580495     -0.542739      1.897827
  H      -1.590053     -3.711489      3.874222
  H       0.382731     -5.245979      4.050086
  H       5.488534     -5.740736      1.680982
  H       7.606399     -4.490547      2.037456
  H       7.610751     -2.380306      3.371989
  H       5.479439     -1.555346      4.381532
  H       3.371660     -2.822049      4.067310
  H       2.418752     -2.915238      1.039290
  H       0.502046     -1.339911      0.957408
  H      -8.590640     -4.014649      5.463990
  H      -7.479338     -5.402212      5.583369
  H      -8.541292     -5.226035      4.165095
  H      -6.375880     -3.207241      4.984408
  H      -6.630166     -2.108304      2.935096
  H      -8.226189     -2.258168      3.706425
  H      -6.098861     -3.192665      0.848701
  H      -6.941268     -4.247493     -1.260952
  H     -11.633155     -6.643704     -3.229709
  H     -12.675224     -8.857663     -2.792924
  H     -11.898002    -10.255743     -0.874917
  H     -10.045279     -9.430632      0.580131
  H      -8.976959     -7.236666      0.124997
  H     -10.812426     -4.764761      0.562174
  H      -9.968661     -3.743924      2.654701
  H      -5.308046     -6.376403      6.413193
  H      -5.153331     -4.606937      6.393133
  H      -4.844027     -5.512511      7.903743
  H      -2.914723     -6.661589      6.732065
  H      -2.631287     -4.868971      8.290497
  H      -2.788634     -3.622575      7.036716
  H      -0.717114     -6.789469      7.445252
  H       1.730389     -6.833217      7.191206
  H       2.957234     -5.646400      9.332859
  H       3.948234     -7.471128     10.691122
  H       5.841971     -8.825723      9.791500
  H       6.735462     -8.338017      7.510938
  H       5.712905     -6.539054      6.127910
  H       1.742586     -2.588243      6.425013
  H      -0.735617     -2.569042      6.576862
  N      -3.872374     -2.749937      4.638569
  N      -3.954248     -1.576822      5.362625
  H      -3.117250     -0.961204      5.244646
  H      -4.785229     -0.992045      5.121553
  H      -4.015793     -1.787716      6.368477
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655491-Hz74/orca E -7594.613800681966
  N      -3.373580     -3.476766      1.889848
  C      -3.013010     -4.400612      0.807917
  C      -2.789449     -5.793742      1.353212
  N      -3.770829     -6.063585      2.437808
  C      -5.153661     -6.257412      1.899587
  C      -6.148726     -5.912740      2.987864
  N      -5.748144     -4.649909      3.630184
  Mo     -3.838206     -4.239978      3.701338
  N      -3.035912     -5.545007      4.983975
  C      -2.386382     -6.692659      4.343778
  C      -3.325937     -7.221116      3.271995
  H      -2.180406     -7.497349      5.068184
  H      -1.410702     -6.417392      3.908363
  H      -4.219390     -7.648761      3.747568
  H      -2.861343     -7.993809      2.636345
  H      -7.144925     -5.831368      2.530100
  H      -6.207579     -6.724509      3.738504
  H      -5.285009     -5.560820      1.062155
  H      -5.276923     -7.285971      1.523018
  H      -2.077908     -4.081794      0.316602
  H      -3.793539     -4.397538      0.020904
  H      -1.788675     -5.858067      1.802125
  H      -2.868234     -6.562075      0.564872
  C      -4.255759     -1.140016      1.638682
  C      -3.057938     -2.080684      1.531206
  C      -1.860695     -1.497761      2.331443
  C      -0.669532     -2.406873      2.409705
  C      -0.686612     -3.515890      3.265272
  C       0.397647     -4.388698      3.360471
  C       1.529429     -4.174566      2.560427
  S       2.860207     -5.339084      2.659959
  C       4.298088     -4.319206      2.871938
  C       5.505581     -4.793815      2.336712
  C       6.689343     -4.080956      2.546598
  C       6.677226     -2.887092      3.273176
  C       5.470628     -2.416457      3.805616
  C       4.286267     -3.130562      3.619570
  C       1.554085     -3.080801      1.675659
  C       0.471893     -2.204065      1.616720
  C      -7.915569     -4.670980      4.878568
  C      -6.832637     -3.831907      4.196836
  C      -7.421399     -2.831950      3.159206
  C      -7.943796     -3.445028      1.887843
  C      -7.100875     -3.601922      0.777866
  C      -7.552531     -4.209718     -0.395185
  C      -8.882028     -4.654189     -0.491691
  S      -9.441992     -5.318502     -2.038212
  C     -10.245775     -6.838747     -1.583231
  C     -11.286365     -7.281899     -2.415913
  C     -11.908247     -8.507814     -2.164653
  C     -11.514921     -9.291246     -1.075840
  C     -10.481296     -8.844978     -0.244782
  C      -9.839278     -7.631266     -0.497843
  C      -9.744634     -4.477157      0.602973
  C      -9.273541     -3.888130      1.774648
  C      -4.733619     -5.496332      6.808678
  C      -3.252648     -5.616929      6.433668
  C      -2.427554     -4.593430      7.243027
  C      -0.931056     -4.625723      7.058543
  C      -0.208098     -5.819951      7.222672
  C       1.177969     -5.853996      7.102776
  C       1.900258     -4.669487      6.869665
  S       3.657425     -4.624892      6.671574
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  C       3.849180     -6.261487      8.940176
  C       4.401776     -7.337021      9.636186
  C       5.368281     -8.152321      9.035608
  C       5.777692     -7.886487      7.725705
  C       5.213168     -6.826219      7.010902
  C       1.193460     -3.470159      6.701454
  C      -0.202868     -3.463895      6.772831
  H      -4.693580     -1.202918      2.646184
  H      -3.947470     -0.099211      1.453000
  H      -5.043116     -1.393203      0.914424
  H      -2.734474     -2.098451      0.477342
  H      -2.217337     -1.285431      3.351051
  H      -1.578302     -0.540753      1.867351
  H      -1.579799     -3.682872      3.885396
  H       0.396436     -5.205573      4.086511
  H       5.515675     -5.718278      1.754490
  H       7.624047     -4.457283      2.124889
  H       7.601491     -2.326623      3.425624
  H       5.452977     -1.492350      4.387988
  H       3.354933     -2.771905      4.063608
  H       2.427718     -2.916069      1.043036
  H       0.507638     -1.347341      0.937222
  H      -8.592135     -4.008554      5.438778
  H      -7.473092     -5.386678      5.585737
  H      -8.523453     -5.234971      4.156253
  H      -6.372757     -3.196996      4.969273
  H      -6.620978     -2.121864      2.904573
  H      -8.220542     -2.266470      3.667242
  H      -6.062856     -3.267771      0.850782
  H      -6.885429     -4.347276     -1.249123
  H     -11.606808     -6.663924     -3.257895
  H     -12.715666     -8.843671     -2.819053
  H     -12.010510    -10.242961     -0.874813
  H     -10.161495     -9.454244      0.604088
  H      -9.023781     -7.297219      0.144689
  H     -10.785698     -4.797174      0.528967
  H      -9.959673     -3.749093      2.614733
  H      -5.311967     -6.336246      6.396902
  H      -5.157526     -4.566907      6.399516
  H      -4.863015     -5.489390      7.901601
  H      -2.917738     -6.619087      6.753269
  H      -2.656206     -4.805601      8.302559
  H      -2.799784     -3.577101      7.031970
  H      -0.739722     -6.750395      7.442764
  H       1.709346     -6.799051      7.210243
  H       3.109854     -5.618256      9.420838
  H       4.084213     -7.531566     10.663289
  H       5.800203     -8.989595      9.587269
  H       6.530189     -8.516843      7.246813
  H       5.516597     -6.630042      5.980451
  H       1.740472     -2.544184      6.503882
  H      -0.737617     -2.519442      6.631712
  N      -3.871952     -2.720430      4.642688
  N      -3.967594     -1.544855      5.360573
  H      -3.142074     -0.916118      5.232778
  H      -4.810055     -0.973787      5.124254
  H      -4.018226     -1.749188      6.370343
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655491-Hz74/orca E -7594.614690516192
  N      -3.355174     -3.481214      1.896580
  C      -2.987547     -4.411656      0.824509
  C      -2.763893     -5.799225      1.382201
  N      -3.751794     -6.063477      2.460735
  C      -5.129974     -6.263695      1.916281
  C      -6.132030     -5.913356      2.995858
  N      -5.739937     -4.644729      3.628422
  Mo     -3.832432     -4.230326      3.709924
  N      -3.035670     -5.523701      5.004733
  C      -2.376845     -6.671120      4.377559
  C      -3.308796     -7.212221      3.306199
  H      -2.170407     -7.468368      5.110070
  H      -1.400609     -6.393914      3.944805
  H      -4.203238     -7.638922      3.780646
  H      -2.838593     -7.988242      2.678708
  H      -7.126032     -5.838864      2.532227
  H      -6.192226     -6.718889      3.753125
  H      -5.257371     -5.574234      1.072504
  H      -5.248904     -7.295557      1.547235
  H      -2.050657     -4.094240      0.335571
  H      -3.764390     -4.416414      0.033810
  H      -1.766421     -5.857229      1.839081
  H      -2.834695     -6.574241      0.599574
  C      -4.241802     -1.147915      1.627212
  C      -3.042306     -2.087243      1.530694
  C      -1.847850     -1.497637      2.329314
  C      -0.657687     -2.406530      2.420771
  C      -0.678322     -3.506156      3.288286
  C       0.406252     -4.376953      3.398134
  C       1.540983     -4.171542      2.599918
  S       2.872221     -5.334185      2.716253
  C       4.308525     -4.309863      2.916946
  C       5.519276     -4.794352      2.398490
  C       6.701700     -4.077960      2.602860
  C       6.684772     -2.870414      3.306105
  C       5.474703     -2.389302      3.820596
  C       4.291682     -3.106932      3.640784
  C       1.569150     -3.087278      1.704113
  C       0.487358     -2.211448      1.631359
  C      -7.913918     -4.660943      4.865346
  C      -6.828546     -3.825064      4.183689
  C      -7.413768     -2.834795      3.135308
  C      -7.931033     -3.460095      1.867960
  C      -7.082413     -3.632965      0.765061
  C      -7.529009     -4.252917     -0.403222
  C      -8.859211     -4.694186     -0.502592
  S      -9.414170     -5.370343     -2.045842
  C     -10.241394     -6.874813     -1.580547
  C     -11.282946     -7.311981     -2.414973
  C     -11.921808     -8.527423     -2.156432
  C     -11.545133     -9.305677     -1.058228
  C     -10.511148     -8.864871     -0.224989
  C      -9.852032     -7.662141     -0.485473
  C      -9.726979     -4.503113      0.585484
  C      -9.260825     -3.902247      1.752988
  C      -4.748023     -5.465155      6.815531
  C      -3.264235     -5.584073      6.452580
  C      -2.447243     -4.550785      7.257076
  C      -0.950056     -4.579677      7.079937
  C      -0.225246     -5.772337      7.245296
  C       1.161196     -5.803052      7.131378
  C       1.881651     -4.617016      6.902078
  S       3.639295     -4.568622      6.709739
  C       4.216302     -6.011749      7.568380
  C       3.831601     -6.330305      8.880781
  C       4.375188     -7.449920      9.510882
  C       5.322225     -8.245403      8.855494
  C       5.720493     -7.915370      7.557005
  C       5.163819     -6.810155      6.907261
  C       1.173029     -3.418771      6.733950
  C      -0.223338     -3.415707      6.799646
  H      -4.681303     -1.201587      2.634429
  H      -3.935216     -0.108366      1.432298
  H      -5.027155     -1.409745      0.903875
  H      -2.716264     -2.112331      0.477676
  H      -2.207575     -1.275002      3.345793
  H      -1.563980     -0.544769      1.857707
  H      -1.573944     -3.667544      3.905821
  H       0.402460     -5.185261      4.133606
  H       5.532879     -5.729118      1.833159
  H       7.639038     -4.462213      2.194514
  H       7.607984     -2.307079      3.453867
  H       5.453228     -1.453895      4.384381
  H       3.357325     -2.739631      4.070898
  H       2.445822     -2.928658      1.074160
  H       0.526361     -1.361588      0.943597
  H      -8.596034     -3.995463      5.414983
  H      -7.474722     -5.369250      5.581818
  H      -8.515613     -5.232503      4.143957
  H      -6.373043     -3.184574      4.954085
  H      -6.613119     -2.126092      2.877748
  H      -8.215402     -2.265134      3.634582
  H      -6.043647     -3.302417      0.840222
  H      -6.856478     -4.401913     -1.250831
  H     -11.591287     -6.697310     -3.263778
  H     -12.729763     -8.858720     -2.812389
  H     -12.054113    -10.248980     -0.851442
  H     -10.204463     -9.470043      0.631530
  H      -9.036258     -7.332710      0.158854
  H     -10.768477     -4.821037      0.509330
  H      -9.951105     -3.752097      2.587656
  H      -5.322190     -6.305615      6.399361
  H      -5.169895     -4.536190      6.403397
  H      -4.885839     -5.458057      7.907358
  H      -2.928618     -6.582730      6.782478
  H      -2.681366     -4.751665      8.317644
  H      -2.821644     -3.537968      7.033570
  H      -0.755561     -6.704235      7.461828
  H       1.694216     -6.746978      7.240218
  H       3.108143     -5.702819      9.404470
  H       4.066530     -7.694913     10.529798
  H       5.747705     -9.117328      9.355988
  H       6.457641     -8.529911      7.035696
  H       5.457671     -6.563674      5.885057
  H       1.718685     -2.491182      6.540780
  H      -0.759622     -2.472353      6.657346
  N      -3.874167     -2.702611      4.647187
  N      -3.980057     -1.525515      5.359337
  H      -3.160201     -0.890403      5.228616
  H      -4.827348     -0.962064      5.121026
  H      -4.029125     -1.724322      6.370269
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655491-Hz74/orca E -7594.615390364228
  N      -3.340867     -3.490201      1.906294
  C      -2.968182     -4.424837      0.840991
  C      -2.746634     -5.808927      1.406890
  N      -3.740726     -6.069000      2.479725
  C      -5.115190     -6.272106      1.929395
  C      -6.122981     -5.917300      3.001762
  N      -5.736378     -4.645190      3.628167
  Mo     -3.830399     -4.229700      3.719487
  N      -3.040398     -5.516408      5.022839
  C      -2.375134     -6.663546      4.404976
  C      -3.301081     -7.212326      3.332972
  H      -2.169454     -7.455942      5.142999
  H      -1.398020     -6.385267      3.975054
  H      -4.197036     -7.637808      3.805579
  H      -2.827101     -7.990788      2.711289
  H      -7.114923     -5.846839      2.532988
  H      -6.185571     -6.718619      3.763353
  H      -5.238159     -5.587258      1.081324
  H      -5.231770     -7.305994      1.565102
  H      -2.029198     -4.109084      0.354911
  H      -3.741572     -4.433843      0.046871
  H      -1.752168     -5.863632      1.870557
  H      -2.811531     -6.588144      0.627845
  C      -4.228229     -1.158219      1.625985
  C      -3.028425     -2.097596      1.536948
  C      -1.835798     -1.505442      2.335694
  C      -0.647766     -2.415873      2.436881
  C      -0.673190     -3.509035      3.312362
  C       0.410308     -4.379768      3.433167
  C       1.547974     -4.182035      2.637092
  S       2.877452     -5.345625      2.765523
  C       4.315670     -4.321030      2.950737
  C       5.527565     -4.820303      2.449423
  C       6.711182     -4.103542      2.644925
  C       6.694213     -2.880858      3.321352
  C       5.482874     -2.384606      3.817872
  C       4.298660     -3.102407      3.647525
  C       1.580715     -3.104493      1.733691
  C       0.500605     -2.227717      1.650797
  C      -7.915968     -4.658377      4.854942
  C      -6.827539     -3.824261      4.176059
  C      -7.408684     -2.837470      3.122318
  C      -7.921452     -3.467059      1.855345
  C      -7.068756     -3.645108      0.756584
  C      -7.510758     -4.270428     -0.410408
  C      -8.840462     -4.711958     -0.513064
  S      -9.390090     -5.393411     -2.055852
  C     -10.233625     -6.887656     -1.587146
  C     -11.276520     -7.318062     -2.423267
  C     -11.927394     -8.526515     -2.162504
  C     -11.561767     -9.304048     -1.060151
  C     -10.526843     -8.869588     -0.224889
  C      -9.855655     -7.674188     -0.487705
  C      -9.712234     -4.516195      0.570914
  C      -9.250619     -3.910116      1.737453
  C      -4.765471     -5.454956      6.821469
  C      -3.279110     -5.569692      6.469102
  C      -2.471208     -4.528460      7.272070
  C      -0.973541     -4.548062      7.099056
  C      -0.241897     -5.737076      7.259607
  C       1.144925     -5.758829      7.148652
  C       1.858562     -4.567477      6.926505
  S       3.616022     -4.506256      6.736231
  C       4.197178     -5.984885      7.529127
  C       3.846746     -6.340123      8.841602
  C       4.393031     -7.486053      9.419698
  C       5.309713     -8.271954      8.711779
  C       5.674195     -7.905935      7.413144
  C       5.113600     -6.773800      6.815274
  C       1.142963     -3.372533      6.764114
  C      -0.253274     -3.378215      6.827145
  H      -4.669110     -1.205336      2.632896
  H      -3.921825     -0.119798      1.425041
  H      -5.012296     -1.425094      0.903161
  H      -2.700037     -2.127129      0.484685
  H      -2.198200     -1.275648      3.349764
  H      -1.549149     -0.555593      1.859685
  H      -1.571364     -3.665427      3.927105
  H       0.402857     -5.182162      4.174915
  H       5.541114     -5.766804      1.904014
  H       7.649455     -4.499525      2.250226
  H       7.618373     -2.317276      3.461908
  H       5.461272     -1.436787      4.360481
  H       3.363100     -2.722785      4.063841
  H       2.460080     -2.951416      1.106114
  H       0.543580     -1.382662      0.957431
  H      -8.601853     -3.991324      5.397890
  H      -7.480453     -5.363365      5.576850
  H      -8.513230     -5.233161      4.132519
  H      -6.375072     -3.182163      4.946874
  H      -6.607565     -2.128979      2.865745
  H      -8.212431     -2.266330      3.616445
  H      -6.030179     -3.314803      0.834164
  H      -6.834263     -4.423263     -1.254139
  H     -11.576862     -6.703410     -3.274919
  H     -12.736258     -8.852627     -2.819898
  H     -12.080193    -10.241766     -0.851585
  H     -10.228940     -9.474129      0.635130
  H      -9.039180     -7.349868      0.158313
  H     -10.753373     -4.834627      0.492309
  H      -9.943958     -3.756609      2.568932
  H      -5.334710     -6.296037      6.400001
  H      -5.186769     -4.526288      6.408187
  H      -4.910791     -5.449740      7.912303
  H      -2.941690     -6.565440      6.806071
  H      -2.708000     -4.724474      8.333011
  H      -2.851226     -3.519165      7.042257
  H      -0.766906     -6.673307      7.469964
  H       1.683315     -6.700142      7.253703
  H       3.147946     -5.720098      9.406111
  H       4.111158     -7.759344     10.439143
  H       5.738009     -9.164486      9.171867
  H       6.387451     -8.512769      6.851201
  H       5.380320     -6.498870      5.792948
  H       1.683157     -2.440545      6.577112
  H      -0.794960     -2.437429      6.688403
  N      -3.876694     -2.697033      4.653952
  N      -3.989922     -1.518660      5.362374
  H      -3.174280     -0.878731      5.229470
  H      -4.840862     -0.960614      5.123166
  H      -4.037560     -1.713684      6.374581
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655491-Hz74/orca E -7594.616013524125
  N      -3.327147     -3.498442      1.916250
  C      -2.950115     -4.437191      0.857300
  C      -2.731226     -5.818131      1.430833
  N      -3.731168     -6.073830      2.498373
  C      -5.102232     -6.279116      1.942470
  C      -6.115333     -5.919611      3.007943
  N      -5.733208     -4.644457      3.628665
  Mo     -3.828471     -4.228763      3.729223
  N      -3.045567     -5.509526      5.040770
  C      -2.374768     -6.656751      4.431714
  C      -3.295188     -7.212256      3.358921
  H      -2.170401     -7.444759      5.174833
  H      -1.396609     -6.377952      4.004663
  H      -4.192795     -7.636232      3.829669
  H      -2.817933     -7.993181      2.742790
  H      -7.105193     -5.852400      2.534220
  H      -6.180767     -6.716936      3.773525
  H      -5.220688     -5.598555      1.090398
  H      -5.217087     -7.314823      1.582651
  H      -2.009013     -4.123434      0.373947
  H      -3.720206     -4.449837      0.059966
  H      -1.739604     -5.870191      1.900741
  H      -2.791032     -6.601203      0.655179
  C      -4.214039     -1.167418      1.625325
  C      -3.014340     -2.107328      1.543547
  C      -1.823314     -1.513256      2.342631
  C      -0.637698     -2.425574      2.453023
  C      -0.668144     -3.512702      3.335809
  C       0.413912     -4.383838      3.466758
  C       1.554400     -4.193711      2.672762
  S       2.881592     -5.358820      2.812245
  C       4.322230     -4.335200      2.983843
  C       5.534701     -4.848117      2.498070
  C       6.719914     -4.132030      2.685783
  C       6.703909     -2.896438      3.338198
  C       5.491908     -2.386286      3.818481
  C       4.306089     -3.103207      3.656449
  C       1.591890     -3.122500      1.762344
  C       0.513811     -2.244391      1.670070
  C      -7.918370     -4.653170      4.845372
  C      -6.826496     -3.821600      4.168941
  C      -7.402956     -2.838539      3.109359
  C      -7.911146     -3.472916      1.843019
  C      -7.054081     -3.657284      0.748864
  C      -7.491492     -4.288260     -0.416645
  C      -8.820958     -4.729272     -0.522819
  S      -9.365111     -5.416670     -2.064883
  C     -10.223096     -6.901466     -1.592573
  C     -11.267069     -7.326287     -2.430073
  C     -11.928546     -8.528324     -2.166846
  C     -11.572760     -9.304582     -1.060466
  C     -10.537090     -8.875349     -0.223563
  C      -9.855256     -7.686673     -0.488930
  C      -9.696987     -4.527691      0.556594
  C      -9.239920     -3.916100      1.721971
  C      -4.783522     -5.446366      6.826910
  C      -3.294574     -5.556562      6.485319
  C      -2.496194     -4.507860      7.287663
  C      -0.998098     -4.517549      7.118965
  C      -0.259333     -5.702685      7.274393
  C       1.127822     -5.715027      7.166806
  C       1.834319     -4.518109      6.952799
  S       3.591558     -4.443575      6.765532
  C       4.176972     -5.955462      7.489545
  C       3.859057     -6.351224      8.798599
  C       4.407869     -7.521740      9.322256
  C       5.295637     -8.292532      8.562831
  C       5.628051     -7.886668      7.267556
  C       5.063854     -6.729255      6.724030
  C       1.111474     -3.326686      6.796351
  C      -0.284619     -3.341565      6.856141
  H      -4.656515     -1.208300      2.631772
  H      -3.907274     -0.130218      1.418895
  H      -4.996821     -1.438614      0.902762
  H      -2.683561     -2.141197      0.492083
  H      -2.188276     -1.276692      3.354347
  H      -1.533580     -0.566385      1.862576
  H      -1.568835     -3.664076      3.947850
  H       0.402648     -5.180797      4.214180
  H       5.547449     -5.804679      1.970539
  H       7.658646     -4.538818      2.303446
  H       7.629324     -2.333431      3.472428
  H       5.470982     -1.427884      4.342136
  H       3.369851     -2.712304      4.060344
  H       2.473758     -2.975012      1.136952
  H       0.560862     -1.403889      0.971519
  H      -8.607554     -3.984040      5.381487
  H      -7.486869     -5.354846      5.572824
  H      -8.511555     -5.231086      4.122176
  H      -6.376863     -3.177677      4.939861
  H      -6.600940     -2.130833      2.853525
  H      -8.208613     -2.265329      3.597907
  H      -6.015534     -3.327807      0.829095
  H      -6.810927     -4.445766     -1.256188
  H     -11.560248     -6.712149     -3.284545
  H     -12.738127     -8.850163     -2.825413
  H     -12.099517    -10.237168     -0.849946
  H     -10.246994     -9.478840      0.639810
  H      -9.038225     -7.366588      0.158455
  H     -10.737943     -4.845958      0.475314
  H      -9.936523     -3.758280      2.549860
  H      -5.347485     -6.288343      6.400345
  H      -5.204428     -4.518238      6.412137
  H      -4.936487     -5.442812      7.916674
  H      -2.955426     -6.549497      6.828957
  H      -2.735672     -4.700283      8.348698
  H      -2.882098     -3.502044      7.052551
  H      -0.778788     -6.643436      7.477931
  H       1.671807     -6.653555      7.267705
  H       3.183653     -5.743067      9.403096
  H       4.151426     -7.826374     10.339487
  H       5.726561     -9.204381      8.980571
  H       6.318566     -8.481464      6.665808
  H       5.304829     -6.422832      5.704338
  H       1.645972     -2.390158      6.616053
  H      -0.831932     -2.403492      6.721272
  N      -3.878403     -2.691388      4.660854
  N      -3.997876     -1.511755      5.365575
  H      -3.185761     -0.867964      5.230650
  H      -4.851782     -0.958332      5.125272
  H      -4.044481     -1.703095      6.378844
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655491-Hz74/orca E -7594.616805305511
  N      -3.309655     -3.509326      1.933539
  C      -2.926903     -4.452138      0.881841
  C      -2.711969     -5.829707      1.463739
  N      -3.719830     -6.080811      2.523772
  C      -5.086263     -6.288049      1.960046
  C      -6.106493     -5.923530      3.016552
  N      -5.730027     -4.645279      3.631480
  Mo     -3.826891     -4.229639      3.744853
  N      -3.054014     -5.504308      5.065888
  C      -2.376444     -6.651225      4.467294
  C      -3.289390     -7.213941      3.392583
  H      -2.174213     -7.434356      5.216212
  H      -1.396788     -6.371583      4.044497
  H      -4.189417     -7.636208      3.860115
  H      -2.807995     -7.997520      2.782983
  H      -7.093472     -5.859896      2.536145
  H      -6.176067     -6.716551      3.786303
  H      -5.198480     -5.612082      1.103589
  H      -5.199063     -7.325650      1.604827
  H      -1.982922     -4.140550      0.402606
  H      -3.692499     -4.468524      0.080142
  H      -1.724222     -5.879013      1.941873
  H      -2.765104     -6.616824      0.691603
  C      -4.196191     -1.179159      1.632247
  C      -2.996615     -2.119557      1.558435
  C      -1.807866     -1.524090      2.358935
  C      -0.625566     -2.439033      2.479883
  C      -0.662308     -3.519399      3.370696
  C       0.417963     -4.391234      3.512999
  C       1.561370     -4.210328      2.720717
  S       2.884855     -5.378755      2.869731
  C       4.331904     -4.358664      3.005954
  C       5.534958     -4.883498      2.509740
  C       6.725948     -4.170727      2.671153
  C       6.724680     -2.926489      3.306866
  C       5.521931     -2.404132      3.796743
  C       4.330848     -3.117659      3.661549
  C       1.604304     -3.146506      1.802384
  C       0.529261     -2.266217      1.700294
  C      -7.922735     -4.650535      4.834299
  C      -6.826255     -3.820943      4.162904
  C      -7.396510     -2.840826      3.097456
  C      -7.897950     -3.478859      1.830367
  C      -7.034919     -3.667574      0.741844
  C      -7.465585     -4.303155     -0.423451
  C      -8.794137     -4.744677     -0.535492
  S      -9.329896     -5.436434     -2.078483
  C     -10.202467     -6.912414     -1.605750
  C     -11.247310     -7.329994     -2.445586
  C     -11.919111     -8.526164     -2.182544
  C     -11.573122     -9.303274     -1.073778
  C     -10.536988     -8.880805     -0.234181
  C      -9.844751     -7.698328     -0.499526
  C      -9.676055     -4.539406      0.538337
  C      -9.225737     -3.923201      1.703819
  C      -4.809144     -5.442687      6.835212
  C      -3.316799     -5.545248      6.507985
  C      -2.532329     -4.487091      7.310865
  C      -1.033824     -4.482617      7.148189
  C      -0.285070     -5.662089      7.296688
  C       1.102544     -5.660987      7.195652
  C       1.798867     -4.456350      6.993682
  S       3.556131     -4.362459      6.816092
  C       4.147021     -5.909411      7.456824
  C       3.870000     -6.351898      8.760010
  C       4.420338     -7.548774      9.218072
  C       5.269990     -8.300098      8.398084
  C       5.562143     -7.848272      7.108516
  C       4.995190     -6.663597      6.630672
  C       1.065805     -3.270125      6.844544
  C      -0.329981     -3.298049      6.898834
  H      -4.640504     -1.213218      2.638076
  H      -3.889001     -0.143335      1.419964
  H      -4.977384     -1.455018      0.909897
  H      -2.662761     -2.157377      0.507962
  H      -2.176175     -1.280147      3.367857
  H      -1.514034     -0.580470      1.875017
  H      -1.566345     -3.664880      3.979097
  H       0.402114     -5.182247      4.266460
  H       5.535787     -5.846639      1.994262
  H       7.657221     -4.586973      2.281020
  H       7.654346     -2.366042      3.420390
  H       5.512696     -1.438520      4.307210
  H       3.402371     -2.717087      4.073155
  H       2.488583     -3.006027      1.178828
  H       0.581102     -1.430966      0.995921
  H      -8.616413     -3.979762      5.362398
  H      -7.496726     -5.349090      5.567844
  H      -8.510285     -5.231314      4.108945
  H      -6.380636     -3.175992      4.935241
  H      -6.593574     -2.133237      2.844416
  H      -8.205079     -2.266381      3.579614
  H      -5.996852     -3.338102      0.826432
  H      -6.779573     -4.463696     -1.257909
  H     -11.533439     -6.714623     -3.301483
  H     -12.729230     -8.842477     -2.843029
  H     -12.107984    -10.231186     -0.863372
  H     -10.254730     -9.484868      0.631300
  H      -9.027303     -7.383655      0.149993
  H     -10.716378     -4.858398      0.452590
  H      -9.926851     -3.762683      2.527283
  H      -5.365451     -6.285378      6.400332
  H      -5.229985     -4.514766      6.420163
  H      -4.972370     -5.443471      7.923438
  H      -2.974686     -6.534534      6.859348
  H      -2.775689     -4.676023      8.371682
  H      -2.926585     -3.485999      7.069764
  H      -0.796657     -6.609099      7.490320
  H       1.654443     -6.595322      7.291903
  H       3.225045     -5.759133      9.411230
  H       4.195839     -7.889679     10.231260
  H       5.703058     -9.232599      8.764760
  H       6.222986     -8.427466      6.460137
  H       5.203977     -6.320719      5.615663
  H       1.592180     -2.327242      6.674384
  H      -0.885193     -2.363899      6.769351
  N      -3.880647     -2.686630      4.673542
  N      -4.008067     -1.505277      5.374095
  H      -3.200930     -0.856176      5.235950
  H      -4.866277     -0.958150      5.133488
  H      -4.052233     -1.692304      6.389112
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655491-Hz74/orca E -7594.617467346139
  N      -3.295445     -3.519755      1.951896
  C      -2.907411     -4.466293      0.906831
  C      -2.697098     -5.840920      1.496098
  N      -3.712743     -6.087472      2.548804
  C      -5.074938     -6.295316      1.977212
  C      -6.101768     -5.926114      3.025276
  N      -5.729749     -4.645638      3.635935
  Mo     -3.828004     -4.230936      3.761480
  N      -3.064709     -5.500630      5.090765
  C      -2.381964     -6.647897      4.501594
  C      -3.288443     -7.216366      3.425022
  H      -2.182307     -7.426744      5.255711
  H      -1.400689     -6.368232      4.082735
  H      -4.191118     -7.636499      3.889305
  H      -2.803816     -8.002579      2.821305
  H      -7.085771     -5.864684      2.538403
  H      -6.176173     -6.715608      3.798263
  H      -5.180662     -5.623010      1.117085
  H      -5.186399     -7.334362      1.625591
  H      -1.960413     -4.157034      0.431972
  H      -3.668453     -4.485509      0.100790
  H      -1.713152     -5.888372      1.982106
  H      -2.744378     -6.631553      0.727098
  C      -4.179630     -1.189584      1.640070
  C      -2.980862     -2.131339      1.574596
  C      -1.794167     -1.535280      2.377070
  C      -0.615365     -2.453136      2.508631
  C      -0.659514     -3.527414      3.406350
  C       0.418073     -4.400523      3.560373
  C       1.565651     -4.228439      2.772146
  S       2.884856     -5.400171      2.934336
  C       4.338380     -4.385200      3.036183
  C       5.534478     -4.927424      2.541881
  C       6.730830     -4.218700      2.679361
  C       6.741536     -2.961291      3.288353
  C       5.545546     -2.421272      3.775424
  C       4.349425     -3.130439      3.664654
  C       1.615787     -3.171114      1.846923
  C       0.543868     -2.288452      1.733923
  C      -7.930121     -4.645307      4.824731
  C      -6.828246     -3.818777      4.158435
  C      -7.390829     -2.841360      3.086724
  C      -7.885334     -3.483015      1.818785
  C      -7.015695     -3.677934      0.736786
  C      -7.439766     -4.317553     -0.428570
  C      -8.768193     -4.757233     -0.547626
  S      -9.295547     -5.452487     -2.091896
  C     -10.180387     -6.921416     -1.620253
  C     -11.224387     -7.333441     -2.463769
  C     -11.904522     -8.525130     -2.202166
  C     -11.568059     -9.302879     -1.090987
  C     -10.533141     -8.885569     -0.247415
  C      -9.832475     -7.707883     -0.511452
  C      -9.656480     -4.546609      0.519879
  C      -9.212773     -3.926371      1.685709
  C      -4.833327     -5.437101      6.847208
  C      -3.338620     -5.535072      6.530907
  C      -2.563974     -4.469205      7.332559
  C      -1.065365     -4.452953      7.172706
  C      -0.307372     -5.627212      7.314455
  C       1.080392     -5.614398      7.215001
  C       1.767064     -4.403281      7.019698
  S       3.523389     -4.292251      6.843102
  C       4.123196     -5.864009      7.411071
  C       3.892354     -6.342730      8.710300
  C       4.446857     -7.558160      9.110684
  C       5.255551     -8.292563      8.235843
  C       5.501946     -7.805214      6.949758
  C       4.929729     -6.601221      6.529968
  C       1.024556     -3.221936      6.878205
  C      -0.370683     -3.261245      6.932116
  H      -4.626650     -1.217129      2.644873
  H      -3.870938     -0.155242      1.422852
  H      -4.959011     -1.468906      0.917116
  H      -2.643489     -2.173253      0.525307
  H      -2.166089     -1.284383      3.383086
  H      -1.495706     -0.594791      1.889852
  H      -1.566890     -3.667248      4.010615
  H       0.396341     -5.185912      4.319405
  H       5.525661     -5.900925      2.046346
  H       7.656630     -4.648677      2.291140
  H       7.675251     -2.404092      3.382983
  H       5.545746     -1.444793      4.264852
  H       3.426471     -2.715726      4.074317
  H       2.503571     -3.037097      1.226922
  H       0.601730     -1.457799      1.024625
  H      -8.627500     -3.972187      5.344900
  H      -7.510357     -5.341281      5.564258
  H      -8.512716     -5.228340      4.097252
  H      -6.386226     -3.172959      4.932100
  H      -6.586042     -2.134834      2.836652
  H      -8.201916     -2.264645      3.561901
  H      -5.977551     -3.350377      0.826655
  H      -6.747938     -4.482489     -1.257330
  H     -11.503627     -6.717115     -3.321236
  H     -12.713849     -8.837199     -2.865621
  H     -12.109484    -10.227216     -0.881696
  H     -10.258442     -9.490071      0.620172
  H      -9.015885     -7.397412      0.141151
  H     -10.696706     -4.864416      0.428815
  H      -9.918862     -3.761623      2.504053
  H      -5.384581     -6.279994      6.406420
  H      -5.253473     -4.509058      6.431821
  H      -5.004220     -5.440694      7.934253
  H      -2.994855     -6.521354      6.889187
  H      -2.809103     -4.654681      8.393636
  H      -2.965264     -3.472134      7.086533
  H      -0.811440     -6.579494      7.501582
  H       1.639578     -6.544925      7.306263
  H       3.279962     -5.763266      9.403619
  H       4.258422     -7.927203     10.121337
  H       5.692711     -9.239669      8.557464
  H       6.130865     -8.370931      6.259111
  H       5.102181     -6.230120      5.518143
  H       1.543245     -2.273813      6.713744
  H      -0.933242     -2.330788      6.807648
  N      -3.884940     -2.683987      4.687155
  N      -4.019646     -1.501508      5.383858
  H      -3.216665     -0.847891      5.243503
  H      -4.881376     -0.959625      5.142586
  H      -4.062279     -1.684690      6.400038
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655491-Hz74/orca E -7594.618040090379
  N      -3.282366     -3.529652      1.967292
  C      -2.890242     -4.479695      0.928199
  C      -2.684171     -5.851611      1.524148
  N      -3.706417     -6.093827      2.570545
  C      -5.064952     -6.302232      1.992464
  C      -6.097287     -5.928486      3.033138
  N      -5.728937     -4.645916      3.639454
  Mo     -3.828414     -4.232293      3.775400
  N      -3.073698     -5.497558      5.112018
  C      -2.386475     -6.645058      4.531236
  C      -3.287448     -7.218755      3.453340
  H      -2.189046     -7.419998      5.290006
  H      -1.403847     -6.365401      4.115714
  H      -4.192365     -7.636894      3.914986
  H      -2.800158     -8.007394      2.854869
  H      -7.078758     -5.869110      2.540820
  H      -6.175845     -6.714590      3.809228
  H      -5.165058     -5.633460      1.128967
  H      -5.175462     -7.342643      1.644392
  H      -1.940669     -4.172769      0.456898
  H      -3.647486     -4.501406      0.118577
  H      -1.703548     -5.897450      2.016890
  H      -2.726571     -6.645483      0.758128
  C      -4.163814     -1.199172      1.646249
  C      -2.966183     -2.142556      1.587785
  C      -1.780723     -1.546307      2.391377
  C      -0.605545     -2.467288      2.532218
  C      -0.656718     -3.535784      3.436292
  C       0.417810     -4.410601      3.600572
  C       1.568904     -4.247473      2.815652
  S       2.882889     -5.423598      2.989398
  C       4.342769     -4.415664      3.068099
  C       5.534245     -4.974471      2.581229
  C       6.735552     -4.271558      2.704050
  C       6.755615     -3.003499      3.290113
  C       5.564081     -2.446622      3.768840
  C       4.363176     -3.149736      3.673232
  C       1.626034     -3.196180      1.884200
  C       0.557505     -2.310749      1.761613
  C      -7.935544     -4.640766      4.816537
  C      -6.829201     -3.816859      4.154447
  C      -7.385503     -2.841709      3.077609
  C      -7.874393     -3.486280      1.809015
  C      -6.999579     -3.685816      0.732189
  C      -7.418276     -4.328735     -0.433142
  C      -8.746395     -4.767393     -0.557712
  S      -9.267010     -5.465437     -2.102973
  C     -10.162166     -6.928294     -1.632193
  C     -11.204538     -7.336504     -2.479448
  C     -11.891475     -8.524438     -2.218952
  C     -11.563783     -9.301839     -1.104985
  C     -10.530868     -8.887952     -0.257387
  C      -9.823292     -7.714296     -0.520428
  C      -9.639677     -4.552909      0.504805
  C      -9.201372     -3.929312      1.670835
  C      -4.855194     -5.434270      6.855967
  C      -3.358230     -5.526984      6.550193
  C      -2.593549     -4.454156      7.351685
  C      -1.094844     -4.425935      7.195294
  C      -0.327406     -5.594714      7.330647
  C       1.060493     -5.569831      7.233612
  C       1.737198     -4.352100      7.045551
  S       3.492447     -4.223383      6.870415
  C       4.102280     -5.815661      7.366008
  C       3.916554     -6.331416      8.658133
  C       4.476809     -7.561517      9.001450
  C       5.247008     -8.274224      8.075493
  C       5.448512     -7.750504      6.795995
  C       4.869609     -6.531143      6.433717
  C       0.985038     -3.175970      6.911506
  C      -0.409569     -3.227009      6.964189
  H      -4.612680     -1.220462      2.650346
  H      -3.853503     -0.166364      1.424213
  H      -4.942062     -1.481477      0.923288
  H      -2.626213     -2.188354      0.539406
  H      -2.155339     -1.288739      3.394833
  H      -1.477837     -0.608913      1.900909
  H      -1.566870     -3.670076      4.037121
  H       0.390415     -5.190765      4.364568
  H       5.517948     -5.956380      2.102827
  H       7.657727     -4.714625      2.322043
  H       7.693143     -2.450905      3.373100
  H       5.571587     -1.461313      4.240127
  H       3.443769     -2.721581      4.076616
  H       2.516786     -3.068701      1.267095
  H       0.621104     -1.484453      1.047777
  H      -8.635992     -3.965659      5.329931
  H      -7.521055     -5.334442      5.561126
  H      -8.513973     -5.225779      4.087398
  H      -6.390063     -3.170402      4.929199
  H      -6.579321     -2.135938      2.829997
  H      -8.198655     -2.263215      3.547040
  H      -5.961508     -3.359497      0.826171
  H      -6.721777     -4.496881     -1.257298
  H     -11.477458     -6.720015     -3.338798
  H     -12.699405     -8.833625     -2.885417
  H     -12.110585    -10.223171     -0.896557
  H     -10.263155     -9.492095      0.612596
  H      -9.008168     -7.406635      0.135316
  H     -10.679673     -4.870193      0.409599
  H      -9.911365     -3.761521      2.485138
  H      -5.401140     -6.277268      6.408939
  H      -5.275096     -4.506024      6.440882
  H      -5.033490     -5.441416      7.941794
  H      -3.012668     -6.510527      6.914381
  H      -2.840776     -4.637167      8.412747
  H      -3.001739     -3.460968      7.101504
  H      -0.823763     -6.552290      7.510913
  H       1.627188     -6.496334      7.320105
  H       3.334815     -5.768845      9.390683
  H       4.323646     -7.959343     10.007093
  H       5.689415     -9.232915      8.352477
  H       6.047406     -8.299060      6.065960
  H       5.006601     -6.131176      5.427573
  H       1.495855     -2.222588      6.753184
  H      -0.979597     -2.300448      6.844678
  N      -3.887546     -2.681459      4.698463
  N      -4.028568     -1.497906      5.391630
  H      -3.229540     -0.840201      5.248668
  H      -4.893659     -0.960916      5.150250
  H      -4.069188     -1.677458      6.408937
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655491-Hz74/orca E -7594.618857489331
  N      -3.272099     -3.538560      1.986622
  C      -2.878588     -4.490064      0.951459
  C      -2.676719     -5.860053      1.552065
  N      -3.704518     -6.099218      2.592378
  C      -5.059859     -6.306410      2.010014
  C      -6.096095     -5.929072      3.045028
  N      -5.730339     -4.645364      3.647203
  Mo     -3.830970     -4.233706      3.791720
  N      -3.083797     -5.497284      5.132072
  C      -2.393467     -6.643772      4.557381
  C      -3.290690     -7.221212      3.479319
  H      -2.196465     -7.415243      5.319912
  H      -1.410538     -6.363429      4.143468
  H      -4.197181     -7.637410      3.939409
  H      -2.802535     -8.011829      2.884017
  H      -7.075819     -5.871323      2.548606
  H      -6.177913     -6.712546      3.823557
  H      -5.155245     -5.640292      1.144032
  H      -5.170867     -7.347725      1.664435
  H      -1.927340     -4.185080      0.482113
  H      -3.633821     -4.512909      0.139785
  H      -1.699100     -5.905074      2.050566
  H      -2.714928     -6.656167      0.788013
  C      -4.154429     -1.207328      1.665629
  C      -2.957666     -2.151387      1.607856
  C      -1.771242     -1.556927      2.410230
  C      -0.600374     -2.482286      2.554921
  C      -0.656396     -3.546251      3.463849
  C       0.414639     -4.424644      3.631402
  C       1.564964     -4.271818      2.843070
  S       2.869803     -5.458812      3.013408
  C       4.341286     -4.465585      3.062195
  C       5.515786     -5.034275      2.546407
  C       6.727369     -4.345984      2.648602
  C       6.773890     -3.082205      3.241884
  C       5.599012     -2.514783      3.748048
  C       4.388622     -3.203662      3.673615
  C       1.626345     -3.224979      1.907565
  C       0.562787     -2.334361      1.783267
  C      -7.943509     -4.636473      4.812009
  C      -6.831877     -3.814570      4.156222
  C      -7.381346     -2.839839      3.075796
  C      -7.862135     -3.484879      1.804449
  C      -6.980270     -3.685228      0.733758
  C      -7.390627     -4.329379     -0.433539
  C      -8.717064     -4.769080     -0.566617
  S      -9.226433     -5.467230     -2.115437
  C     -10.126404     -6.928606     -1.650415
  C     -11.168560     -7.331714     -2.500007
  C     -11.857452     -8.519372     -2.244667
  C     -11.532231     -9.301142     -1.133215
  C     -10.500050     -8.891747     -0.282762
  C      -9.790328     -7.718595     -0.540970
  C      -9.617346     -4.554929      0.489933
  C      -9.187549     -3.929656      1.658134
  C      -4.879429     -5.446018      6.862399
  C      -3.379996     -5.527222      6.568118
  C      -2.630225     -4.447530      7.373384
  C      -1.131526     -4.402881      7.223370
  C      -0.351459     -5.564233      7.347748
  C       1.036969     -5.522042      7.262279
  C       1.700044     -4.294703      7.091999
  S       3.454972     -4.137891      6.936844
  C       4.079661     -5.746983      7.354431
  C       3.933833     -6.304804      8.633841
  C       4.503439     -7.545338      8.919007
  C       5.243565     -8.226578      7.946231
  C       5.404999     -7.661411      6.678962
  C       4.816283     -6.430898      6.375577
  C       0.934777     -3.125746      6.968588
  C      -0.458715     -3.193195      7.013988
  H      -4.600334     -1.222795      2.671008
  H      -3.844148     -0.175888      1.437899
  H      -4.934463     -1.492692      0.946195
  H      -2.619104     -2.197902      0.558853
  H      -2.145280     -1.293891      3.412766
  H      -1.464824     -0.621887      1.917564
  H      -1.567396     -3.674745      4.064335
  H       0.383845     -5.201161      4.398496
  H       5.478140     -6.012411      2.061843
  H       7.636147     -4.796909      2.244726
  H       7.719057     -2.540799      3.308855
  H       5.627405     -1.532425      4.224383
  H       3.483017     -2.767805      4.098072
  H       2.516457     -3.105230      1.288139
  H       0.629868     -1.511556      1.065940
  H      -8.647688     -3.959917      5.318135
  H      -7.535586     -5.328384      5.561607
  H      -8.516902     -5.222662      4.080089
  H      -6.395352     -3.169489      4.933507
  H      -6.574466     -2.133204      2.833396
  H      -8.197847     -2.261600      3.539523
  H      -5.943056     -3.358694      0.833953
  H      -6.687664     -4.497610     -1.252053
  H     -11.440178     -6.711294     -3.356777
  H     -12.665084     -8.824754     -2.913045
  H     -12.080560    -10.222312     -0.928823
  H     -10.234625     -9.499064      0.585531
  H      -8.975508     -7.414432      0.116860
  H     -10.656180     -4.873677      0.388360
  H      -9.902914     -3.762109      2.467590
  H      -5.417892     -6.285305      6.399955
  H      -5.300576     -4.514057      6.457425
  H      -5.065944     -5.468351      7.946546
  H      -3.029746     -6.508121      6.935265
  H      -2.881883     -4.629230      8.433651
  H      -3.047524     -3.459156      7.119910
  H      -0.837501     -6.529520      7.513172
  H       1.613814     -6.442875      7.343008
  H       3.376059     -5.766083      9.402063
  H       4.381588     -7.976073      9.915148
  H       5.694317     -9.193307      8.177746
  H       5.980934     -8.185097      5.913209
  H       4.922577     -5.997571      5.380151
  H       1.434855     -2.164537      6.825731
  H      -1.038541     -2.271601      6.904211
  N      -3.885916     -2.677681      4.714237
  N      -4.034108     -1.492487      5.404864
  H      -3.244784     -0.826127      5.250896
  H      -4.908326     -0.965629      5.172504
  H      -4.061251     -1.667734      6.425092
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655491-Hz74/orca E -7594.619500738992
  N      -3.269483     -3.545499      2.002745
  C      -2.876058     -4.496158      0.968722
  C      -2.676556     -5.865228      1.570740
  N      -3.707958     -6.103932      2.606397
  C      -5.061330     -6.308463      2.021645
  C      -6.099378     -5.930769      3.054158
  N      -5.735338     -4.647399      3.655495
  Mo     -3.837023     -4.236526      3.804816
  N      -3.092187     -5.500990      5.143663
  C      -2.400968     -6.646134      4.571023
  C      -3.297476     -7.225147      3.494212
  H      -2.202096     -7.415206      5.335566
  H      -1.418890     -6.364728      4.156147
  H      -4.204535     -7.640130      3.954134
  H      -2.810317     -8.016646      2.899083
  H      -7.078419     -5.873600      2.555931
  H      -6.182563     -6.713977      3.832909
  H      -5.153876     -5.642598      1.155200
  H      -5.173297     -7.349733      1.675812
  H      -1.924206     -4.191546      0.500225
  H      -3.630778     -4.518761      0.156363
  H      -1.701043     -5.910015      2.073166
  H      -2.711629     -6.662087      0.807180
  C      -4.152144     -1.211705      1.685724
  C      -2.957066     -2.157254      1.626176
  C      -1.768154     -1.565661      2.426022
  C      -0.601258     -2.495383      2.571454
  C      -0.661412     -3.556364      3.483209
  C       0.405470     -4.439274      3.651073
  C       1.554177     -4.296198      2.858701
  S       2.847568     -5.496442      3.023476
  C       4.332141     -4.521742      3.049392
  C       5.493471     -5.108380      2.523970
  C       6.715642     -4.437365      2.613162
  C       6.785446     -3.172738      3.202079
  C       5.623428     -2.586716      3.716286
  C       4.402827     -3.258381      3.655239
  C       1.620106     -3.251430      1.921675
  C       0.561604     -2.354855      1.798151
  C      -7.951017     -4.641338      4.815680
  C      -6.837591     -3.817686      4.165147
  C      -7.385071     -2.840487      3.086312
  C      -7.859541     -3.482046      1.810790
  C      -6.973065     -3.676641      0.743022
  C      -7.377043     -4.316968     -0.428376
  C      -8.701384     -4.759395     -0.568745
  S      -9.202296     -5.449812     -2.123627
  C     -10.101016     -6.915381     -1.670641
  C     -11.139676     -7.315521     -2.525627
  C     -11.824940     -8.507321     -2.280848
  C     -11.499985     -9.295855     -1.174236
  C     -10.471892     -8.888865     -0.317806
  C      -9.765471     -7.711747     -0.565853
  C      -9.606134     -4.552677      0.485437
  C      -9.182896     -3.930590      1.657701
  C      -4.892867     -5.460825      6.870609
  C      -3.392807     -5.532541      6.579249
  C      -2.651540     -4.448122      7.384781
  C      -1.153303     -4.390021      7.235146
  C      -0.361465     -5.544816      7.344118
  C       1.027257     -5.486981      7.265388
  C       1.677427     -4.250803      7.112565
  S       3.431364     -4.066068      6.975595
  C       4.076839     -5.677943      7.349824
  C       3.940364     -6.265823      8.616513
  C       4.523673     -7.506459      8.871995
  C       5.268016     -8.157032      7.881707
  C       5.420087     -7.561661      6.627319
  C       4.817890     -6.330800      6.353876
  C       0.899779     -3.088475      7.002804
  C      -0.492309     -3.170724      7.045634
  H      -4.593926     -1.221707      2.692861
  H      -3.841140     -0.181678      1.452922
  H      -4.935146     -1.498435      0.970421
  H      -2.621533     -2.203505      0.575995
  H      -2.139795     -1.298443      3.428587
  H      -1.459027     -0.632236      1.931974
  H      -1.571894     -3.680162      4.084605
  H       0.371390     -5.213543      4.419856
  H       5.437281     -6.087011      2.042433
  H       7.614090     -4.902415      2.202475
  H       7.738785     -2.644807      3.259118
  H       5.670020     -1.603198      4.188618
  H       3.507617     -2.808469      4.086003
  H       2.509263     -3.138474      1.299661
  H       0.632031     -1.533889      1.079150
  H      -8.658133     -3.965976      5.319220
  H      -7.546193     -5.333481      5.566610
  H      -8.521175     -5.227103      4.081060
  H      -6.401827     -3.176198      4.945807
  H      -6.579738     -2.130217      2.849842
  H      -8.204961     -2.265929      3.548596
  H      -5.937044     -3.348520      0.848186
  H      -6.669524     -4.479831     -1.243988
  H     -11.411753     -6.689481     -3.378061
  H     -12.629700     -8.810544     -2.953558
  H     -12.045495    -10.220406     -0.978127
  H     -10.206984     -9.501264      0.546967
  H      -8.953355     -7.409482      0.096303
  H     -10.643569     -4.874089      0.378623
  H      -9.901930     -3.768202      2.464854
  H      -5.428129     -6.294259      6.394291
  H      -5.316304     -4.523648      6.480432
  H      -5.081229     -5.500305      7.953925
  H      -3.037257     -6.511664      6.946304
  H      -2.903609     -4.627938      8.445323
  H      -3.076789     -3.463627      7.129749
  H      -0.837579     -6.517243      7.495137
  H       1.613485     -6.402745      7.337471
  H       3.378984     -5.750077      9.397770
  H       4.409235     -7.961165      9.858199
  H       5.730144     -9.123605      8.090153
  H       6.000026     -8.061212      5.848637
  H       4.917457     -5.873136      5.369033
  H       1.389505     -2.120038      6.874919
  H      -1.081228     -2.253469      6.948772
  N      -3.885266     -2.678168      4.727672
  N      -4.042758     -1.492354      5.417049
  H      -3.266897     -0.814114      5.248945
  H      -4.929310     -0.978987      5.198897
  H      -4.050511     -1.663749      6.440009
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655491-Hz74/orca E -7594.620175698005
  N      -3.272418     -3.547991      2.015103
  C      -2.881115     -4.496025      0.979907
  C      -2.682697     -5.865029      1.581001
  N      -3.715886     -6.105033      2.613387
  C      -5.068419     -6.305643      2.028673
  C      -6.106419     -5.929527      3.061383
  N      -5.743042     -4.647496      3.663525
  Mo     -3.845667     -4.236638      3.814033
  N      -3.098897     -5.503826      5.147123
  C      -2.409111     -6.647789      4.573947
  C      -3.307465     -7.226822      3.499673
  H      -2.206683     -7.414884      5.339608
  H      -1.428809     -6.365584      4.155879
  H      -4.214247     -7.640763      3.960869
  H      -2.823229     -8.018719      2.902487
  H      -7.085744     -5.872299      2.563285
  H      -6.189454     -6.713961      3.839007
  H      -5.159829     -5.638566      1.163105
  H      -5.182282     -7.346218      1.680860
  H      -1.929740     -4.190830      0.510674
  H      -3.637032     -4.517291      0.168398
  H      -1.708479     -5.909963      2.085619
  H      -2.715562     -6.661611      0.816889
  C      -4.157161     -1.211026      1.707331
  C      -2.963789     -2.157705      1.642142
  C      -1.770765     -1.569770      2.437663
  C      -0.607589     -2.503991      2.580510
  C      -0.670607     -3.562899      3.493954
  C       0.391923     -4.450860      3.659029
  C       1.537602     -4.317162      2.861025
  S       2.817972     -5.532157      3.017997
  C       4.316829     -4.579123      3.025141
  C       5.461734     -5.181434      2.481848
  C       6.695902     -4.531753      2.561036
  C       6.793769     -3.272570      3.157322
  C       5.647894     -2.670237      3.688091
  C       4.415618     -3.320741      3.637121
  C       1.606848     -3.273676      1.923330
  C       0.553518     -2.370583      1.803473
  C      -7.958984     -4.646212      4.823830
  C      -6.845327     -3.819814      4.177258
  C      -7.393184     -2.839228      3.102125
  C      -7.863002     -3.476189      1.822524
  C      -6.973396     -3.664061      0.756362
  C      -7.372698     -4.298858     -0.419389
  C      -8.695135     -4.743482     -0.565917
  S      -9.189560     -5.423413     -2.127283
  C     -10.076086     -6.900264     -1.688462
  C     -11.114689     -7.298494     -2.544078
  C     -11.788097     -8.499322     -2.311817
  C     -11.451634     -9.298684     -1.216631
  C     -10.424265     -8.893072     -0.358819
  C      -9.729385     -7.706915     -0.594917
  C      -9.602797     -4.545570      0.487406
  C      -9.184491     -3.928187      1.663868
  C      -4.899710     -5.475558      6.875689
  C      -3.399998     -5.538429      6.583261
  C      -2.664382     -4.450476      7.387739
  C      -1.166422     -4.382864      7.239062
  C      -0.365350     -5.532717      7.329477
  C       1.023851     -5.462129      7.259508
  C       1.663754     -4.218389      7.129923
  S       3.416566     -4.007434      7.015345
  C       4.083849     -5.616831      7.362359
  C       3.935856     -6.231537      8.614699
  C       4.534406     -7.467833      8.855391
  C       5.305213     -8.085994      7.864699
  C       5.468960     -7.463219      6.625372
  C       4.851934     -6.236712      6.366500
  C       0.876195     -3.061127      7.035776
  C      -0.514439     -3.155284      7.073880
  H      -4.592245     -1.215809      2.717260
  H      -3.845980     -0.182363      1.469248
  H      -4.944855     -1.498519      0.997986
  H      -2.633944     -2.202022      0.589850
  H      -2.137752     -1.299322      3.441400
  H      -1.459996     -0.637369      1.942729
  H      -1.579110     -3.682432      4.098248
  H       0.355706     -5.223267      4.428971
  H       5.383396     -6.155645      1.994778
  H       7.581457     -5.009120      2.137023
  H       7.756464     -2.761346      3.207152
  H       5.716392     -1.690700      4.165736
  H       3.533493     -2.859079      4.081211
  H       2.493916     -3.167129      1.297336
  H       0.626342     -1.550702      1.083643
  H      -8.668698     -3.972739      5.326116
  H      -7.555822     -5.338677      5.575173
  H      -8.526716     -5.231495      4.087160
  H      -6.408860     -3.182998      4.961305
  H      -6.590391     -2.124409      2.871057
  H      -8.216087     -2.269348      3.564768
  H      -5.938311     -3.335038      0.865450
  H      -6.661598     -4.455376     -1.233027
  H     -11.396374     -6.663885     -3.386861
  H     -12.592705     -8.801171     -2.985162
  H     -11.987794    -10.230572     -1.030344
  H     -10.150812     -9.513601      0.497302
  H      -8.917332     -7.405599      0.067824
  H     -10.638928     -4.869499      0.376434
  H      -9.906050     -3.771956      2.469832
  H      -5.434183     -6.299893      6.383293
  H      -5.325459     -4.531079      6.506184
  H      -5.086835     -5.536930      7.958143
  H      -3.038969     -6.516449      6.948250
  H      -2.917750     -4.625663      8.448807
  H      -3.094961     -3.469223      7.129482
  H      -0.833540     -6.511500      7.461718
  H       1.617330     -6.374210      7.320001
  H       3.353679     -5.739632      9.396041
  H       4.411167     -7.944188      9.830092
  H       5.779766     -9.048841      8.061818
  H       6.070544     -7.937197      5.847250
  H       4.961821     -5.756718      5.393715
  H       1.357537     -2.086461      6.926379
  H      -1.110316     -2.241123      6.992163
  N      -3.882743     -2.676819      4.738337
  N      -4.054262     -1.491239      5.427015
  H      -3.300727     -0.794886      5.236265
  H      -4.959667     -0.999936      5.233109
  H      -4.029826     -1.657104      6.452424
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655491-Hz74/orca E -7594.620757534582
  N      -3.269149     -3.549765      2.026116
  C      -2.875428     -4.496309      0.992114
  C      -2.677107     -5.864081      1.594624
  N      -3.714192     -6.105623      2.621680
  C      -5.064393     -6.305196      2.033816
  C      -6.105381     -5.931283      3.064024
  N      -5.746169     -4.649270      3.666879
  Mo     -3.850843     -4.234256      3.822101
  N      -3.102092     -5.500776      5.152503
  C      -2.411292     -6.644423      4.582372
  C      -3.308304     -7.226237      3.509306
  H      -2.206562     -7.407946      5.350976
  H      -1.431872     -6.361446      4.163100
  H      -4.215508     -7.639537      3.970138
  H      -2.824563     -8.018885      2.912531
  H      -7.083848     -5.875991      2.563831
  H      -6.188839     -6.716358      3.841010
  H      -5.153721     -5.637955      1.168205
  H      -5.177557     -7.345606      1.684799
  H      -1.923783     -4.189497      0.524383
  H      -3.630208     -4.518620      0.179422
  H      -1.705325     -5.906755      2.103891
  H      -2.704546     -6.661568      0.831096
  C      -4.157484     -1.211330      1.718718
  C      -2.964453     -2.157837      1.654448
  C      -1.770679     -1.569796      2.448094
  C      -0.609962     -2.506102      2.594666
  C      -0.677438     -3.561250      3.511755
  C       0.381808     -4.451871      3.680552
  C       1.527771     -4.326733      2.881848
  S       2.797151     -5.552534      3.041563
  C       4.307818     -4.618616      3.027394
  C       5.438433     -5.238776      2.474436
  C       6.682834     -4.607796      2.541546
  C       6.805066     -3.349510      3.135145
  C       5.673215     -2.728808      3.674464
  C       4.430808     -3.360428      3.635369
  C       1.602121     -3.286378      1.941391
  C       0.552447     -2.379276      1.818481
  C      -7.963764     -4.654124      4.824695
  C      -6.850823     -3.824412      4.181427
  C      -7.399428     -2.843870      3.107052
  C      -7.863787     -3.480310      1.825037
  C      -6.970989     -3.664247      0.761016
  C      -7.365384     -4.297582     -0.417080
  C      -8.685930     -4.745423     -0.568429
  S      -9.174200     -5.420411     -2.133734
  C     -10.065572     -6.896552     -1.703177
  C     -11.093859     -7.296845     -2.570040
  C     -11.767901     -8.498516     -2.344518
  C     -11.442931     -9.296251     -1.244779
  C     -10.426617     -8.887978     -0.375211
  C      -9.730803     -7.701210     -0.604640
  C      -9.596453     -4.553344      0.483482
  C      -9.183225     -3.936860      1.662185
  C      -4.904777     -5.476710      6.881144
  C      -3.405191     -5.533998      6.589083
  C      -2.673812     -4.441398      7.389615
  C      -1.175526     -4.369372      7.245654
  C      -0.369176     -5.516314      7.322086
  C       1.020564     -5.438009      7.260979
  C       1.654618     -4.189679      7.152420
  S       3.406386     -3.960863      7.056944
  C       4.087918     -5.573316      7.360810
  C       3.939520     -6.221014      8.596316
  C       4.547900     -7.457787      8.808143
  C       5.328846     -8.042819      7.805406
  C       5.493191     -7.386845      6.583533
  C       4.866432     -6.159676      6.353281
  C       0.861295     -3.035168      7.070120
  C      -0.528343     -3.136485      7.101368
  H      -4.589759     -1.209027      2.729755
  H      -3.846282     -0.184206      1.474213
  H      -4.947031     -1.501878      1.012960
  H      -2.636607     -2.202589      0.601370
  H      -2.136661     -1.294390      3.451156
  H      -1.458237     -0.639092      1.950941
  H      -1.585804     -3.677126      4.116172
  H       0.342017     -5.220464      4.453815
  H       5.341022     -6.212393      1.989769
  H       7.557198     -5.099199      2.110533
  H       7.775862     -2.853125      3.176223
  H       5.760653     -1.749675      4.149714
  H       3.559985     -2.885078      4.086719
  H       2.489725     -3.185486      1.315253
  H       0.629151     -1.561781      1.096417
  H      -8.677826     -3.982688      5.323536
  H      -7.561685     -5.344550      5.578416
  H      -8.527239     -5.241684      4.086673
  H      -6.415749     -3.189735      4.967998
  H      -6.599688     -2.124448      2.879657
  H      -8.226021     -2.277999      3.568067
  H      -5.936915     -3.333576      0.872988
  H      -6.650633     -4.450052     -1.228230
  H     -11.367416     -6.663139     -3.416108
  H     -12.564181     -8.802157     -3.026835
  H     -11.979580    -10.228888     -1.063995
  H     -10.162543     -9.506973      0.484892
  H      -8.927019     -7.397845      0.067183
  H     -10.631162     -4.880694      0.369473
  H      -9.907334     -3.784730      2.466588
  H      -5.439267     -6.292900      6.375650
  H      -5.331539     -4.526160      6.528433
  H      -5.091514     -5.555536      7.962538
  H      -3.040583     -6.510415      6.955067
  H      -2.931487     -4.607189      8.451258
  H      -3.106096     -3.463150      7.122897
  H      -0.832724     -6.499334      7.437201
  H       1.618141     -6.348055      7.311570
  H       3.349748     -5.753748      9.387000
  H       4.424620     -7.960306      9.769537
  H       5.811350     -9.006036      7.980078
  H       6.102965     -7.834957      5.796573
  H       4.977287     -5.653478      5.394118
  H       1.337745     -2.056543      6.976552
  H      -1.128161     -2.224023      7.030420
  N      -3.882283     -2.673772      4.745621
  N      -4.076905     -1.489536      5.431289
  H      -3.352268     -0.770857      5.216119
  H      -5.003875     -1.028047      5.262458
  H      -4.017916     -1.646254      6.457594
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655491-Hz74/orca E -7594.621374099921
  N      -3.270352     -3.545704      2.030720
  C      -2.877719     -4.489397      0.995178
  C      -2.680080     -5.857570      1.596087
  N      -3.718928     -6.101214      2.619878
  C      -5.068475     -6.296969      2.031843
  C      -6.109688     -5.925805      3.062714
  N      -5.751509     -4.645412      3.667974
  Mo     -3.857239     -4.228471      3.823569
  N      -3.104851     -5.497408      5.147654
  C      -2.416652     -6.641480      4.577408
  C      -3.315399     -7.222694      3.506155
  H      -2.209591     -7.403022      5.347334
  H      -1.438394     -6.359145      4.155367
  H      -4.222727     -7.634656      3.967781
  H      -2.834674     -8.015982      2.907638
  H      -7.088383     -5.870387      2.562695
  H      -6.192795     -6.712911      3.837726
  H      -5.157072     -5.627859      1.167667
  H      -5.183282     -7.336374      1.679917
  H      -1.926430     -4.181408      0.527411
  H      -3.633099     -4.510255      0.182841
  H      -1.709562     -5.900134      2.107523
  H      -2.704837     -6.654389      0.831630
  C      -4.161893     -1.205293      1.729561
  C      -2.969421     -2.151671      1.662364
  C      -1.773772     -1.565466      2.454056
  C      -0.615358     -2.504405      2.600428
  C      -0.686079     -3.558286      3.518400
  C       0.369708     -4.452643      3.686179
  C       1.514546     -4.334218      2.885064
  S       2.772629     -5.571587      3.042160
  C       4.294111     -4.656082      3.016728
  C       5.411183     -5.288052      2.450008
  C       6.664898     -4.675582      2.512069
  C       6.809841     -3.423893      3.114301
  C       5.691283     -2.790808      3.666431
  C       4.439640     -3.403974      3.632142
  C       1.592822     -3.294268      1.944891
  C       0.546922     -2.382516      1.823392
  C      -7.967347     -4.656820      4.829608
  C      -6.856443     -3.823493      4.187774
  C      -7.408377     -2.840522      3.117640
  C      -7.872475     -3.473827      1.833886
  C      -6.980984     -3.651348      0.767846
  C      -7.375179     -4.281402     -0.411949
  C      -8.694101     -4.733066     -0.563085
  S      -9.181847     -5.401861     -2.130998
  C     -10.050102     -6.893672     -1.708185
  C     -11.083277     -7.296638     -2.567723
  C     -11.738421     -8.509925     -2.349568
  C     -11.389767     -9.316871     -1.264019
  C     -10.369044     -8.905722     -0.401113
  C      -9.691922     -7.707089     -0.623751
  C      -9.603300     -4.548398      0.491244
  C      -9.190482     -3.934542      1.671375
  C      -4.904960     -5.478286      6.880520
  C      -3.406186     -5.530842      6.585529
  C      -2.676912     -4.434639      7.381479
  C      -1.178031     -4.362056      7.243515
  C      -0.368979     -5.507407      7.309624
  C       1.021490     -5.424666      7.260124
  C       1.652395     -4.173735      7.170810
  S       3.403532     -3.931423      7.099517
  C       4.094798     -5.544745      7.377193
  C       3.939916     -6.213511      8.600521
  C       4.554196     -7.449854      8.797094
  C       5.347155     -8.012738      7.791194
  C       5.517732     -7.335635      6.581935
  C       4.885343     -6.108718      6.366774
  C       0.855940     -3.020498      7.096561
  C      -0.532854     -3.125786      7.118979
  H      -4.589593     -1.197529      2.742388
  H      -3.850867     -0.179438      1.479843
  H      -4.954513     -1.497488      1.028311
  H      -2.645209     -2.194612      0.607913
  H      -2.137502     -1.287508      3.457588
  H      -1.460156     -0.635412      1.956415
  H      -1.593190     -3.671268      4.124619
  H       0.327611     -5.219380      4.460735
  H       5.295994     -6.256467      1.959131
  H       7.528694     -5.176265      2.070792
  H       7.788025     -2.942165      3.152215
  H       5.796340     -1.816674      4.148119
  H       3.579514     -2.920074      4.094234
  H       2.479793     -3.197526      1.317305
  H       0.626477     -1.565531      1.101199
  H      -8.683952     -3.987824      5.328000
  H      -7.564607     -5.346537      5.583484
  H      -8.528869     -5.245199      4.090900
  H      -6.420190     -3.192682      4.976797
  H      -6.611831     -2.116941      2.892270
  H      -8.236503     -2.278730      3.580840
  H      -5.947690     -3.318461      0.878731
  H      -6.660225     -4.428179     -1.223885
  H     -11.375753     -6.655973     -3.402030
  H     -12.538550     -8.815613     -3.026304
  H     -11.911531    -10.258901     -1.089011
  H     -10.086888     -9.531565      0.448097
  H      -8.884387     -7.401224      0.042409
  H     -10.636868     -4.879376      0.378011
  H      -9.913783     -3.788119      2.477439
  H      -5.441148     -6.284753      6.361781
  H      -5.332679     -4.521069      6.547343
  H      -5.088973     -5.576375      7.960766
  H      -3.038083     -6.506278      6.950845
  H      -2.940114     -4.588916      8.443591
  H      -3.108232     -3.458833      7.104631
  H      -0.829948     -6.493135      7.409188
  H       1.621147     -6.333750      7.304191
  H       3.341014     -5.762305      9.393593
  H       4.426286     -7.969188      9.748773
  H       5.834525     -8.975518      7.954007
  H       6.137017     -7.766573      5.792932
  H       5.001349     -5.585820      5.417411
  H       1.329622     -2.039372      7.017702
  H      -1.134543     -2.214067      7.055792
  N      -3.877050     -2.668408      4.748608
  N      -4.096723     -1.486513      5.432637
  H      -3.408808     -0.743195      5.186528
  H      -5.047624     -1.061564      5.298008
  H      -3.993223     -1.631358      6.458151
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655491-Hz74/orca E -7594.621947157259
  N      -3.266106     -3.548850      2.035576
  C      -2.871658     -4.490107      0.999687
  C      -2.672730     -5.857880      1.600301
  N      -3.713798     -6.104656      2.620234
  C      -5.061884     -6.299790      2.030789
  C      -6.105074     -5.932291      3.060924
  N      -5.750691     -4.652373      3.668090
  Mo     -3.858323     -4.229729      3.825379
  N      -3.101434     -5.498348      5.145505
  C      -2.413096     -6.642339      4.576841
  C      -3.311313     -7.225444      3.506787
  H      -2.203585     -7.401084      5.348809
  H      -1.435811     -6.359459      4.153120
  H      -4.218572     -7.637342      3.968513
  H      -2.831278     -8.019070      2.908014
  H      -7.083459     -5.878731      2.559884
  H      -6.187483     -6.720915      3.834505
  H      -5.150170     -5.629703      1.167343
  H      -5.176005     -7.338700      1.676762
  H      -1.920715     -4.179679      0.532785
  H      -3.626583     -4.511537      0.186820
  H      -1.703793     -5.898119      2.114755
  H      -2.692702     -6.654643      0.835524
  C      -4.164444     -1.208844      1.736530
  C      -2.970414     -2.152743      1.669351
  C      -1.775388     -1.565233      2.460677
  C      -0.617469     -2.504280      2.609695
  C      -0.690566     -3.556477      3.529285
  C       0.363489     -4.452193      3.698486
  C       1.508315     -4.338430      2.896744
  S       2.757948     -5.583953      3.054205
  C       4.287424     -4.682729      3.017264
  C       5.393244     -5.324199      2.439394
  C       6.654065     -4.726119      2.495725
  C       6.817198     -3.479193      3.103122
  C       5.709661     -2.836129      3.665622
  C       4.451024     -3.434998      3.637012
  C       1.589702     -3.299332      1.956200
  C       0.545735     -2.385335      1.833676
  C      -7.967213     -4.671190      4.828863
  C      -6.857884     -3.833955      4.189653
  C      -7.411289     -2.850369      3.121144
  C      -7.871801     -3.482314      1.835331
  C      -6.978474     -3.655575      0.770240
  C      -7.369306     -4.284043     -0.411464
  C      -8.686644     -4.738518     -0.565822
  S      -9.170015     -5.403102     -2.136723
  C     -10.055125     -6.886357     -1.719515
  C     -11.080112     -7.285147     -2.590573
  C     -11.746364     -8.493014     -2.376422
  C     -11.417369     -9.298175     -1.283505
  C     -10.405278     -8.890679     -0.408804
  C      -9.716938     -7.697784     -0.627300
  C      -9.597583     -4.559080      0.487908
  C      -9.188203     -3.946664      1.669962
  C      -4.899838     -5.485247      6.881680
  C      -3.401514     -5.530308      6.584626
  C      -2.677031     -4.427765      7.374674
  C      -1.177581     -4.352047      7.243769
  C      -0.363905     -5.494156      7.303670
  C       1.027013     -5.404961      7.265371
  C       1.652716     -4.150877      7.191406
  S       3.402570     -3.894189      7.142242
  C       4.104619     -5.507816      7.391386
  C       3.949020     -6.197661      8.602833
  C       4.569883     -7.433509      8.781155
  C       5.369763     -7.974386      7.768710
  C       5.540770     -7.276259      6.571633
  C       4.902066     -6.049597      6.374674
  C       0.851277     -3.000437      7.121458
  C      -0.536586     -3.111872      7.134860
  H      -4.589580     -1.196010      2.750325
  H      -3.855281     -0.183740      1.481504
  H      -4.958306     -1.504829      1.038495
  H      -2.647751     -2.194422      0.614245
  H      -2.139268     -1.284802      3.463745
  H      -1.461613     -0.635677      1.962133
  H      -1.597277     -3.667956      4.135974
  H       0.319543     -5.216715      4.474846
  H       5.263793     -6.288824      1.944759
  H       7.509128     -5.234276      2.046156
  H       7.801033     -3.008892      3.137166
  H       5.828831     -1.865638      4.151271
  H       3.599819     -2.944390      4.108200
  H       2.476894     -3.205174      1.328556
  H       0.627523     -1.569193      1.110834
  H      -8.688039     -4.004729      5.324562
  H      -7.564523     -5.358876      5.584546
  H      -8.524611     -5.261938      4.089002
  H      -6.422942     -3.205243      4.981148
  H      -6.617509     -2.122838      2.898556
  H      -8.242153     -2.292241      3.583910
  H      -5.946036     -3.320880      0.882736
  H      -6.651931     -4.426885     -1.221926
  H     -11.357840     -6.645427     -3.430577
  H     -12.539817     -8.795638     -3.062284
  H     -11.947756    -10.235962     -1.111897
  H     -10.138801     -9.515000      0.446514
  H      -8.916015     -7.394798      0.048170
  H     -10.629986     -4.892953      0.372678
  H      -9.913046     -3.804182      2.475299
  H      -5.435371     -6.285048      6.352310
  H      -5.330806     -4.523960      6.564480
  H      -5.081448     -5.599405      7.960758
  H      -3.028021     -6.503321      6.951022
  H      -2.946137     -4.569698      8.437139
  H      -3.108971     -3.455745      7.085755
  H      -0.820587     -6.482932      7.390910
  H       1.630315     -6.311874      7.305778
  H       3.344833     -5.762637      9.400898
  H       4.441797     -7.969592      9.723419
  H       5.862490     -8.936734      7.917280
  H       6.165518     -7.690115      5.777849
  H       5.018592     -5.510117      5.434809
  H       1.320599     -2.016415      7.054006
  H      -1.141752     -2.202206      7.075802
  N      -3.871274     -2.670040      4.750194
  N      -4.122021     -1.490924      5.430757
  H      -3.475839     -0.722383      5.153701
  H      -5.095874     -1.108004      5.329756
  H      -3.974992     -1.619473      6.453941
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655491-Hz74/orca E -7594.622521125403
  N      -3.263964     -3.543214      2.034692
  C      -2.869891     -4.482413      0.997870
  C      -2.671419     -5.850401      1.597426
  N      -3.714316     -6.099039      2.614056
  C      -5.061663     -6.291117      2.024105
  C      -6.105359     -5.926417      3.054750
  N      -5.752487     -4.647896      3.664409
  Mo     -3.861270     -4.221916      3.821690
  N      -3.100690     -5.491803      5.136773
  C      -2.414878     -6.636995      4.568907
  C      -3.314241     -7.220029      3.500306
  H      -2.204054     -7.393621      5.342551
  H      -1.438198     -6.355426      4.143135
  H      -4.221898     -7.630401      3.962496
  H      -2.836585     -8.014683      2.900862
  H      -7.083807     -5.873021      2.553676
  H      -6.187387     -6.716946      3.826444
  H      -5.149373     -5.619334      1.161949
  H      -5.177005     -7.329101      1.667376
  H      -1.919051     -4.170919      0.531426
  H      -3.624828     -4.502817      0.184899
  H      -1.703765     -5.890048      2.114187
  H      -2.688379     -6.646695      0.831978
  C      -4.164694     -1.202232      1.737251
  C      -2.970707     -2.145706      1.670527
  C      -1.775397     -1.558939      2.461681
  C      -0.619452     -2.499923      2.613241
  C      -0.696291     -3.550328      3.534516
  C       0.355176     -4.448457      3.705587
  C       1.500514     -4.340162      2.903799
  S       2.742032     -5.593134      3.063767
  C       4.278454     -4.704399      3.024680
  C       5.378474     -5.355696      2.446910
  C       6.644882     -4.769932      2.505331
  C       6.819409     -3.525466      3.114488
  C       5.717565     -2.872177      3.676157
  C       4.453269     -3.458744      3.645467
  C       1.586067     -3.302330      1.962583
  C       0.544877     -2.385297      1.838434
  C      -7.966632     -4.673166      4.829951
  C      -6.860188     -3.832483      4.190594
  C      -7.417749     -2.847729      3.125615
  C      -7.880484     -3.478358      1.839885
  C      -6.990468     -3.647588      0.771518
  C      -7.383459     -4.275321     -0.409801
  C      -8.699727     -4.733500     -0.560569
  S      -9.185683     -5.396176     -2.131280
  C     -10.051807     -6.890969     -1.715956
  C     -11.085770     -7.290546     -2.575810
  C     -11.737259     -8.506836     -2.364383
  C     -11.384540     -9.319865     -1.284864
  C     -10.363722     -8.911527     -0.420845
  C      -9.690037     -7.710036     -0.637191
  C      -9.607446     -4.558403      0.496640
  C      -9.196010     -3.946371      1.678079
  C      -4.895531     -5.479963      6.878103
  C      -3.398083     -5.521911      6.577428
  C      -2.674109     -4.415912      7.361505
  C      -1.173815     -4.343625      7.238379
  C      -0.360792     -5.486092      7.291480
  C       1.030805     -5.396849      7.264853
  C       1.657026     -4.142651      7.207560
  S       3.406557     -3.880427      7.181955
  C       4.111172     -5.497612      7.401334
  C       3.952469     -6.207783      8.600541
  C       4.573205     -7.446307      8.759673
  C       5.375753     -7.969332      7.740054
  C       5.549715     -7.251052      6.555512
  C       4.911420     -6.021301      6.377789
  C       0.855910     -2.991293      7.142540
  C      -0.531456     -3.102523      7.146253
  H      -4.587744     -1.183693      2.751729
  H      -3.855562     -0.178437      1.477081
  H      -4.959987     -1.500654      1.042112
  H      -2.649403     -2.186780      0.614865
  H      -2.138927     -1.275716      3.464327
  H      -1.459974     -0.630382      1.962281
  H      -1.602744     -3.658932      4.141780
  H       0.308690     -5.210409      4.484136
  H       5.240209     -6.318384      1.951059
  H       7.495462     -5.285820      2.056211
  H       7.807751     -3.065016      3.150713
  H       5.845489     -1.903554      4.163160
  H       3.606664     -2.961300      4.117444
  H       2.473932     -3.211365      1.335480
  H       0.629984     -1.570089      1.115010
  H      -8.689986     -4.009027      5.325052
  H      -7.562282     -5.359199      5.586150
  H      -8.522128     -5.265794      4.090272
  H      -6.424229     -3.206300      4.983685
  H      -6.626853     -2.117177      2.902639
  H      -8.248988     -2.292319      3.590986
  H      -5.958499     -3.310639      0.880399
  H      -6.667514     -4.414633     -1.222083
  H     -11.382253     -6.644927     -3.404738
  H     -12.537802     -8.809995     -3.041620
  H     -11.903288    -10.264445     -1.115342
  H     -10.078961     -9.541791      0.424074
  H      -8.882134     -7.406236      0.029486
  H     -10.639114     -4.895482      0.384670
  H      -9.918527     -3.807486      2.486049
  H      -5.433300     -6.271312      6.338671
  H      -5.327193     -4.513589      6.577517
  H      -5.073935     -5.609831      7.955926
  H      -3.021819     -6.493818      6.943970
  H      -2.950046     -4.544372      8.424019
  H      -3.102269     -3.446032      7.060179
  H      -0.817598     -6.475770      7.365431
  H       1.633522     -6.304288      7.301012
  H       3.346287     -5.785893      9.404073
  H       4.443007     -7.998458      9.692230
  H       5.868633     -8.933759      7.873626
  H       6.176773     -7.650983      5.756508
  H       5.030681     -5.465732      5.447868
  H       1.325281     -2.006568      7.087438
  H      -1.135972     -2.192206      7.091765
  N      -3.865207     -2.663534      4.747557
  N      -4.149711     -1.488756      5.424862
  H      -3.548692     -0.696457      5.117722
  H      -5.143973     -1.150638      5.358227
  H      -3.960250     -1.598119      6.443674
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655491-Hz74/orca E -7594.623144724236
  N      -3.260237     -3.542212      2.026799
  C      -2.866390     -4.478736      0.988342
  C      -2.665770     -5.846853      1.586423
  N      -3.708995     -6.099006      2.601001
  C      -5.056183     -6.289727      2.012409
  C      -6.099476     -5.929703      3.045227
  N      -5.748975     -4.652302      3.657414
  Mo     -3.859313     -4.219486      3.811422
  N      -3.091052     -5.489531      5.120434
  C      -2.407805     -6.635761      4.552571
  C      -3.309067     -7.219710      3.486597
  H      -2.193923     -7.389977      5.327675
  H      -1.432509     -6.354883      4.123338
  H      -4.216099     -7.629435      3.950482
  H      -2.833750     -8.015089      2.886097
  H      -7.078715     -5.877732      2.545343
  H      -6.179104     -6.722567      3.814814
  H      -5.145613     -5.616034      1.151886
  H      -5.172003     -7.326781      1.652709
  H      -1.916655     -4.164792      0.521270
  H      -3.622192     -4.499106      0.176076
  H      -1.698668     -5.884476      2.104253
  H      -2.679345     -6.642517      0.820128
  C      -4.168983     -1.202678      1.731665
  C      -2.972667     -2.142726      1.664438
  C      -1.777953     -1.554510      2.455181
  C      -0.621816     -2.495120      2.608130
  C      -0.699121     -3.544395      3.530818
  C       0.352181     -4.442468      3.702471
  C       1.497353     -4.335990      2.900073
  S       2.735690     -5.591414      3.062725
  C       4.274749     -4.707259      3.035222
  C       5.376842     -5.361695      2.465075
  C       6.645216     -4.781674      2.536318
  C       6.819849     -3.539772      3.150598
  C       5.715985     -2.882995      3.704005
  C       4.449469     -3.463848      3.660541
  C       1.583417     -3.299221      1.958079
  C       0.542488     -2.381916      1.833300
  C      -7.960689     -4.685669      4.827960
  C      -6.857970     -3.840800      4.187914
  C      -7.420358     -2.856008      3.125773
  C      -7.883747     -3.486434      1.840106
  C      -6.995976     -3.650879      0.769193
  C      -7.389214     -4.279505     -0.411574
  C      -8.703602     -4.743403     -0.559431
  S      -9.189602     -5.407362     -2.129402
  C     -10.073104     -6.890982     -1.711326
  C     -11.104117     -7.286854     -2.576273
  C     -11.767892     -8.495929     -2.361900
  C     -11.430598     -9.304822     -1.274436
  C     -10.412955     -8.899737     -0.405150
  C      -9.726956     -7.705850     -0.624354
  C      -9.609259     -4.573161      0.500347
  C      -9.197619     -3.960085      1.681131
  C      -4.878465     -5.480616      6.870732
  C      -3.382456     -5.517768      6.563506
  C      -2.658996     -4.407451      7.340251
  C      -1.157729     -4.339426      7.226133
  C      -0.345708     -5.482354      7.274403
  C       1.046607     -5.393662      7.262381
  C       1.673738     -4.139766      7.222308
  S       3.422711     -3.872496      7.226277
  C       4.129525     -5.491664      7.426093
  C       3.958842     -6.218077      8.613873
  C       4.578351     -7.458562      8.762490
  C       5.391113     -7.967006      7.743605
  C       5.576803     -7.232634      6.570860
  C       4.940296     -6.000479      6.403712
  C       0.873303     -2.987253      7.159824
  C      -0.513546     -3.097768      7.151471
  H      -4.589297     -1.179433      2.747110
  H      -3.862699     -0.179452      1.465968
  H      -4.965523     -1.505669      1.040121
  H      -2.653289     -2.182122      0.608012
  H      -2.141243     -1.270066      3.457739
  H      -1.463051     -0.626058      1.955185
  H      -1.604526     -3.651860      4.139781
  H       0.305948     -5.202062      4.483191
  H       5.238746     -6.322432      1.965499
  H       7.497471     -5.300138      2.093485
  H       7.809903     -3.084069      3.197398
  H       5.843773     -1.916398      4.194958
  H       3.601313     -2.964874      4.127759
  H       2.471278     -3.208837      1.330922
  H       0.628190     -1.567273      1.109364
  H      -8.687513     -4.024282      5.321667
  H      -7.554051     -5.368863      5.585411
  H      -8.513322     -5.281522      4.088809
  H      -6.421821     -3.216072      4.982280
  H      -6.632991     -2.121719      2.902363
  H      -8.252837     -2.304086      3.593132
  H      -5.965102     -3.309715      0.874926
  H      -6.673929     -4.414900     -1.225070
  H     -11.388898     -6.643986     -3.411354
  H     -12.565890     -8.796435     -3.043255
  H     -11.958834    -10.243712     -1.102862
  H     -10.140477     -9.526740      0.446164
  H      -8.921477     -7.404657      0.046517
  H     -10.639546     -4.915248      0.391069
  H      -9.918620     -3.825387      2.491106
  H      -5.418737     -6.263690      6.322038
  H      -5.312273     -4.509669      6.588236
  H      -5.051365     -5.626949      7.947349
  H      -3.001700     -6.488062      6.929653
  H      -2.942512     -4.520621      8.402617
  H      -3.082649     -3.440126      7.024713
  H      -0.802863     -6.472671      7.335089
  H       1.648339     -6.301822      7.296256
  H       3.344538     -5.806730      9.416687
  H       4.439169     -8.023626      9.685905
  H       5.883310     -8.932870      7.869001
  H       6.212296     -7.621131      5.772924
  H       5.069516     -5.431803      5.483243
  H       1.342948     -2.002019      7.117408
  H      -1.117127     -2.186680      7.100085
  N      -3.855061     -2.662928      4.738207
  N      -4.180572     -1.494057      5.411789
  H      -3.629979     -0.678198      5.075820
  H      -5.193311     -1.206351      5.378896
  H      -3.950806     -1.580147      6.425112
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655491-Hz74/orca E -7594.623787432783
  N      -3.256271     -3.536390      2.020517
  C      -2.862937     -4.471420      0.981303
  C      -2.662511     -5.839718      1.578644
  N      -3.707259     -6.093740      2.590152
  C      -5.053925     -6.281827      2.001859
  C      -6.097158     -5.924974      3.035997
  N      -5.748310     -4.648862      3.650488
  Mo     -3.859950     -4.210628      3.802479
  N      -3.086654     -5.481021      5.106658
  C      -2.406735     -6.629454      4.540174
  C      -3.309550     -7.213937      3.476261
  H      -2.191680     -7.381076      5.317372
  H      -1.431922     -6.350765      4.108463
  H      -4.216902     -7.621651      3.941170
  H      -2.836768     -8.011019      2.875881
  H      -7.076752     -5.873632      2.536644
  H      -6.175664     -6.719745      3.803726
  H      -5.143650     -5.606450      1.142705
  H      -5.171150     -7.317933      1.639477
  H      -1.913351     -4.156530      0.514566
  H      -3.618715     -4.490975      0.168947
  H      -1.696539     -5.876237      2.098565
  H      -2.672808     -6.635002      0.811790
  C      -4.168549     -1.197421      1.723306
  C      -2.971111     -2.135833      1.659313
  C      -1.777894     -1.547353      2.451934
  C      -0.623031     -2.489022      2.609006
  C      -0.703781     -3.536638      3.533511
  C       0.345731     -4.436108      3.707842
  C       1.492077     -4.333636      2.906538
  S       2.724586     -5.593932      3.073258
  C       4.267808     -4.717255      3.057436
  C       5.371542     -5.378643      2.498691
  C       6.642615     -4.806449      2.582820
  C       6.818539     -3.565269      3.198147
  C       5.713074     -2.901125      3.739249
  C       4.443575     -3.474229      3.683170
  C       1.581887     -3.298282      1.963713
  C       0.542848     -2.379118      1.836274
  C      -7.957464     -4.688079      4.826031
  C      -6.857986     -3.840230      4.184677
  C      -7.424427     -2.855289      3.125039
  C      -7.890768     -3.485999      1.840549
  C      -7.006733     -3.648163      0.766341
  C      -7.402296     -4.278784     -0.412532
  C      -8.715513     -4.747114     -0.555340
  S      -9.204048     -5.413880     -2.123125
  C     -10.080079     -6.900824     -1.701542
  C     -11.121933     -7.293677     -2.554634
  C     -11.780409     -8.505240     -2.338220
  C     -11.426893     -9.319609     -1.260125
  C     -10.398443     -8.917476     -0.402300
  C      -9.717761     -7.721122     -0.624015
  C      -9.617775     -4.578665      0.507621
  C      -9.203813     -3.963473      1.686392
  C      -4.867067     -5.469675      6.865368
  C      -3.372426     -5.504777      6.552029
  C      -2.647556     -4.390138      7.319522
  C      -1.145195     -4.329603      7.215334
  C      -0.336492     -5.474560      7.259536
  C       1.056520     -5.389400      7.260701
  C       1.687009     -4.137342      7.236869
  S       3.435720     -3.869940      7.265952
  C       4.141359     -5.493759      7.432627
  C       3.965359     -6.242446      8.605735
  C       4.581308     -7.487172      8.732219
  C       5.395449     -7.977525      7.705648
  C       5.586447     -7.221092      6.547972
  C       4.953837     -5.984164      6.403057
  C       0.889655     -2.982045      7.176465
  C      -0.496871     -3.088894      7.156436
  H      -4.588949     -1.168268      2.738468
  H      -3.862974     -0.175403      1.452243
  H      -4.964930     -1.504338      1.033456
  H      -2.651202     -2.174989      0.602951
  H      -2.142750     -1.261003      3.453483
  H      -1.461276     -0.619689      1.951519
  H      -1.609131     -3.641491      4.142888
  H       0.297184     -5.193266      4.490615
  H       5.232717     -6.338879      1.998453
  H       7.496195     -5.330517      2.149351
  H       7.810874     -3.115877      3.255419
  H       5.841615     -1.935087      4.230984
  H       3.593953     -2.970335      4.142201
  H       2.470817     -3.210261      1.337758
  H       0.631522     -1.565543      1.111561
  H      -8.687247     -4.028706      5.318050
  H      -7.548818     -5.368235      5.585039
  H      -8.507613     -5.287214      4.087779
  H      -6.421111     -3.216959      4.980119
  H      -6.639523     -2.118852      2.899832
  H      -8.256749     -2.304966      3.594610
  H      -5.976383     -3.304245      0.867415
  H      -6.688674     -4.412322     -1.227753
  H     -11.419457     -6.646574     -3.381900
  H     -12.586918     -8.803389     -3.010454
  H     -11.950847    -10.260551     -1.086948
  H     -10.113425     -9.548710      0.441683
  H      -8.903804     -7.422176      0.037552
  H     -10.647299     -4.924228      0.402583
  H      -9.922247     -3.830722      2.498899
  H      -5.410803     -6.244668      6.308946
  H      -5.301622     -4.494369      6.599067
  H      -5.034927     -5.630192      7.940753
  H      -2.988806     -6.473517      6.919196
  H      -2.939287     -4.485213      8.381540
  H      -3.064230     -3.425377      6.987301
  H      -0.795803     -6.464466      7.307695
  H       1.655507     -6.299440      7.291848
  H       3.349965     -5.844501      9.414393
  H       4.438339     -8.069776      9.644014
  H       5.885033     -8.946784      7.813694
  H       6.223355     -7.595447      5.744486
  H       5.087748     -5.397807      5.494557
  H       1.361593     -1.997484      7.145293
  H      -1.097761     -2.175982      7.106826
  N      -3.847712     -2.656197      4.730777
  N      -4.219459     -1.495325      5.399357
  H      -3.718799     -0.658773      5.039427
  H      -5.246873     -1.259129      5.393946
  H      -3.958045     -1.556086      6.406958
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655491-Hz74/orca E -7594.624487750504
  N      -3.249116     -3.530961      2.006474
  C      -2.855048     -4.464716      0.966978
  C      -2.652102     -5.832514      1.564459
  N      -3.697472     -6.089708      2.573493
  C      -5.043514     -6.278204      1.986311
  C      -6.086734     -5.926095      3.022296
  N      -5.741637     -4.650355      3.638399
  Mo     -3.855455     -4.201832      3.786351
  N      -3.074003     -5.469817      5.086647
  C      -2.396206     -6.620360      4.522468
  C      -3.299763     -7.207791      3.461137
  H      -2.178903     -7.368438      5.302372
  H      -1.422238     -6.343080      4.087981
  H      -4.206627     -7.614595      3.927655
  H      -2.828225     -8.006456      2.861739
  H      -7.067108     -5.877630      2.524080
  H      -6.162012     -6.722613      3.788537
  H      -5.135489     -5.601720      1.128266
  H      -5.160482     -7.313745      1.621794
  H      -1.906333     -4.147588      0.499990
  H      -3.611000     -4.485382      0.154773
  H      -1.686939     -5.865639      2.086033
  H      -2.657791     -6.627870      0.797514
  C      -4.169399     -1.194965      1.704151
  C      -2.968754     -2.129198      1.645080
  C      -1.778794     -1.537403      2.439994
  C      -0.623248     -2.477694      2.601889
  C      -0.704812     -3.523466      3.528841
  C       0.345247     -4.421892      3.705893
  C       1.492339     -4.320766      2.905286
  S       2.723219     -5.581868      3.075910
  C       4.266825     -4.706129      3.082208
  C       5.377272     -5.367590      2.536960
  C       6.648011     -4.798063      2.641398
  C       6.817287     -3.559333      3.263477
  C       5.705302     -2.894769      3.790377
  C       4.435706     -3.465291      3.714101
  C       1.582866     -3.287297      1.960872
  C       0.543502     -2.368937      1.830616
  C      -7.947170     -4.699534      4.820999
  C      -6.853222     -3.846822      4.176931
  C      -7.426511     -2.862735      3.120384
  C      -7.896997     -3.494680      1.838003
  C      -7.018295     -3.653368      0.759018
  C      -7.417183     -4.286938     -0.417130
  C      -8.728730     -4.761724     -0.552503
  S      -9.221111     -5.433646     -2.116669
  C     -10.107814     -6.911751     -1.686815
  C     -11.158029     -7.297809     -2.532555
  C     -11.825141     -8.503367     -2.309237
  C     -11.471796     -9.318027     -1.231395
  C     -10.434903     -8.922449     -0.380716
  C      -9.745707     -7.732440     -0.609555
  C      -9.626094     -4.596013      0.515029
  C      -9.208769     -3.977796      1.690925
  C      -4.846837     -5.454717      6.854127
  C      -3.353632     -5.488466      6.534505
  C      -2.626682     -4.370128      7.292766
  C      -1.123037     -4.321160      7.201756
  C      -0.321196     -5.470425      7.243316
  C       1.072513     -5.393162      7.261254
  C       1.710032     -4.145089      7.255699
  S       3.458752     -3.883344      7.316513
  C       4.157475     -5.513290      7.454134
  C       3.971350     -6.280824      8.613465
  C       4.578552     -7.531623      8.721225
  C       5.393611     -8.009195      7.689410
  C       5.594661     -7.234217      6.545877
  C       4.971250     -5.990577      6.419919
  C       0.919448     -2.984542      7.195998
  C      -0.466918     -3.083399      7.161050
  H      -4.590774     -1.159998      2.718610
  H      -3.866600     -0.173766      1.427026
  H      -4.964405     -1.508250      1.015712
  H      -2.647503     -2.168277      0.589036
  H      -2.146354     -1.249563      3.440172
  H      -1.462131     -0.610201      1.938720
  H      -1.609883     -3.627093      4.139085
  H       0.296647     -5.176546      4.491034
  H       5.243997     -6.326030      2.031880
  H       7.506820     -5.322398      2.218844
  H       7.809528     -3.112255      3.337148
  H       5.828374     -1.930754      4.287317
  H       3.580697     -2.961892      4.163382
  H       2.472363     -3.199867      1.335676
  H       0.632876     -1.556719      1.104538
  H      -8.680728     -4.043467      5.311801
  H      -7.534391     -5.375517      5.581397
  H      -8.494287     -5.303309      4.084382
  H      -6.416173     -3.223912      4.972994
  H      -6.645232     -2.123366      2.891964
  H      -8.258598     -2.314915      3.593342
  H      -5.988916     -3.304858      0.853551
  H      -6.706459     -4.417780     -1.235273
  H     -11.455407     -6.650136     -3.359342
  H     -12.638097     -8.796382     -2.975859
  H     -12.002323    -10.254230     -1.052921
  H     -10.150117     -9.553985      0.463048
  H      -8.925243     -7.438672      0.046285
  H     -10.654450     -4.946678      0.416074
  H      -9.923458     -3.847817      2.507105
  H      -5.394468     -6.221309      6.290204
  H      -5.281534     -4.475056      6.604075
  H      -5.009629     -5.629271      7.928095
  H      -2.967649     -6.455758      6.902854
  H      -2.928803     -4.445133      8.353580
  H      -3.033071     -3.407661      6.941805
  H      -0.785533     -6.458467      7.277442
  H       1.665783     -6.306880      7.290838
  H       3.355137     -5.892181      9.425966
  H       4.428077     -8.129062      9.622070
  H       5.876553     -8.983282      7.782740
  H       6.232696     -7.598613      5.738778
  H       5.113480     -5.389278      5.522761
  H       1.396688     -2.002206      7.177763
  H      -1.062277     -2.166885      7.112505
  N      -3.839786     -2.649078      4.715281
  N      -4.266435     -1.499119      5.376656
  H      -3.820549     -0.642993      4.993723
  H      -5.306084     -1.321163      5.395619
  H      -3.978176     -1.529721      6.378258
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655491-Hz74/orca E -7594.625200599535
  N      -3.244473     -3.525821      1.997195
  C      -2.849515     -4.459080      0.957998
  C      -2.643924     -5.826134      1.556306
  N      -3.690038     -6.086489      2.562607
  C      -5.035077     -6.276233      1.976215
  C      -6.078621     -5.928870      3.013565
  N      -5.737927     -4.653259      3.630917
  Mo     -3.854174     -4.192867      3.774870
  N      -3.064336     -5.457198      5.072568
  C      -2.388334     -6.610090      4.511477
  C      -3.292146     -7.201495      3.452879
  H      -2.168954     -7.354187      5.294471
  H      -1.415087     -6.334362      4.074339
  H      -4.198522     -7.607398      3.920999
  H      -2.821131     -8.002092      2.855523
  H      -7.059591     -5.883785      2.516084
  H      -6.150702     -6.726803      3.778620
  H      -5.129343     -5.598931      1.119050
  H      -5.151390     -7.311358      1.609890
  H      -1.901527     -4.140002      0.490925
  H      -3.605358     -4.481218      0.145731
  H      -1.679692     -5.855280      2.079819
  H      -2.644426     -6.621755      0.789501
  C      -4.171238     -1.193137      1.686862
  C      -2.967396     -2.123342      1.634887
  C      -1.781116     -1.528312      2.433053
  C      -0.625715     -2.468042      2.601062
  C      -0.709380     -3.511450      3.530944
  C       0.339999     -4.410010      3.710962
  C       1.487704     -4.312511      2.910773
  S       2.713920     -5.577654      3.083794
  C       4.259763     -4.706616      3.108169
  C       5.373625     -5.370396      2.572769
  C       6.645260     -4.806260      2.693599
  C       6.812336     -3.570418      3.322026
  C       5.697070     -2.903199      3.838367
  C       4.426220     -3.468469      3.745849
  C       1.580791     -3.280948      1.964901
  C       0.542364     -2.361900      1.831620
  C      -7.942931     -4.711813      4.814560
  C      -6.852324     -3.854627      4.171087
  C      -7.428411     -2.870497      3.116372
  C      -7.899906     -3.502999      1.834713
  C      -7.022902     -3.660135      0.754245
  C      -7.421734     -4.296816     -0.420169
  C      -8.731815     -4.776169     -0.552515
  S      -9.223112     -5.453828     -2.114304
  C     -10.122998     -6.922039     -1.678275
  C     -11.184330     -7.296244     -2.515232
  C     -11.862438     -8.494679     -2.286751
  C     -11.508754     -9.313534     -1.212294
  C     -10.460483     -8.929645     -0.370221
  C      -9.760486     -7.747133     -0.604515
  C      -9.627966     -4.610979      0.516147
  C      -9.210588     -3.989746      1.690327
  C      -4.826650     -5.435571      6.851587
  C      -3.335351     -5.468210      6.523406
  C      -2.605202     -4.344771      7.269392
  C      -1.100337     -4.307290      7.190910
  C      -0.304615     -5.460448      7.230169
  C       1.089666     -5.390473      7.262977
  C       1.733262     -4.146157      7.274308
  S       3.481585     -3.889643      7.363303
  C       4.175785     -5.524433      7.466730
  C       3.981440     -6.314864      8.609277
  C       4.582382     -7.570527      8.693511
  C       5.398961     -8.030100      7.654771
  C       5.608282     -7.232478      6.528496
  C       4.991560     -5.983368      6.426238
  C       0.948758     -2.980919      7.215332
  C      -0.437284     -3.072363      7.166673
  H      -4.595422     -1.152452      2.699816
  H      -3.870768     -0.172816      1.404081
  H      -4.963771     -1.512963      0.998647
  H      -2.643442     -2.163148      0.579651
  H      -2.151938     -1.238254      3.431303
  H      -1.463193     -0.602223      1.930504
  H      -1.614528     -3.613182      4.141758
  H       0.290054     -5.162296      4.498057
  H       5.242334     -6.326647      2.063115
  H       7.506746     -5.332562      2.279105
  H       7.805429     -3.127721      3.408922
  H       5.818159     -1.941527      4.340207
  H       3.568231     -2.963549      4.187710
  H       2.470901     -3.195766      1.340266
  H       0.633514     -1.551397      1.103897
  H      -8.681287     -4.058918      5.302362
  H      -7.528327     -5.384027      5.577192
  H      -8.485128     -5.319709      4.077779
  H      -6.417317     -3.232640      4.969309
  H      -6.648961     -2.129350      2.886983
  H      -8.260831     -2.324123      3.590501
  H      -5.994281     -3.308669      0.845913
  H      -6.711162     -4.426622     -1.238584
  H     -11.481811     -6.644945     -3.339062
  H     -12.684050     -8.778603     -2.946597
  H     -12.047700    -10.244102     -1.029826
  H     -10.175435     -9.564648      0.470790
  H      -8.931257     -7.462546      0.044385
  H     -10.655333     -4.965110      0.419732
  H      -9.924259     -3.860972      2.507540
  H      -5.378624     -6.195536      6.283239
  H      -5.262307     -4.452640      6.615794
  H      -4.982658     -5.621328      7.924674
  H      -2.946370     -6.433358      6.893965
  H      -2.916605     -4.397324      8.328959
  H      -3.000974     -3.385709      6.897630
  H      -0.773155     -6.446775      7.251625
  H       1.677920     -6.307527      7.290810
  H       3.363976     -5.939595      9.427041
  H       4.425890     -8.185962      9.581060
  H       5.877089     -9.008137      7.729624
  H       6.247941     -7.582801      5.716509
  H       5.140791     -5.363844      5.542829
  H       1.430728     -2.000759      7.208763
  H      -1.027578     -2.152634      7.119003
  N      -3.838393     -2.641530      4.704334
  N      -4.326941     -1.505533      5.356033
  H      -3.937389     -0.632714      4.951957
  H      -5.375225     -1.389169      5.393092
  H      -4.019830     -1.502540      6.352430
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655491-Hz74/orca E -7594.625931013878
  N      -3.236949     -3.515094      1.977429
  C      -2.840593     -4.447808      0.938278
  C      -2.631081     -5.814265      1.537174
  N      -3.677337     -6.078681      2.541277
  C      -5.021371     -6.270582      1.955953
  C      -6.064707     -5.929601      2.995750
  N      -5.729321     -4.654353      3.615569
  Mo     -3.848202     -4.179134      3.753197
  N      -3.048901     -5.438453      5.048971
  C      -2.375110     -6.594593      4.491351
  C      -3.278599     -7.190154      3.434709
  H      -2.154689     -7.334995      5.277431
  H      -1.402062     -6.321187      4.052289
  H      -4.184464     -7.595500      3.904193
  H      -2.807326     -7.992713      2.840076
  H      -7.046653     -5.888500      2.499886
  H      -6.132084     -6.729728      3.758919
  H      -5.119118     -5.591828      1.100311
  H      -5.136455     -7.305105      1.587112
  H      -1.893653     -4.126177      0.470897
  H      -3.596430     -4.471954      0.126112
  H      -1.667419     -5.838715      2.062013
  H      -2.626099     -6.609839      0.770226
  C      -4.171414     -1.186757      1.660284
  C      -2.963477     -2.111706      1.614875
  C      -1.782604     -1.512663      2.418220
  C      -0.625834     -2.450315      2.591364
  C      -0.709599     -3.493076      3.522616
  C       0.340879     -4.390568      3.703757
  C       1.489011     -4.292736      2.904027
  S       2.715049     -5.557984      3.077277
  C       4.258264     -4.684274      3.136660
  C       5.383244     -5.342519      2.617720
  C       6.651405     -4.777326      2.766762
  C       6.804424     -3.545775      3.407187
  C       5.678390     -2.883931      3.906789
  C       4.410418     -3.450458      3.786105
  C       1.582241     -3.261553      1.958105
  C       0.542980     -2.343715      1.823376
  C      -7.930543     -4.730589      4.805810
  C      -6.847294     -3.864859      4.161648
  C      -7.431806     -2.879842      3.112594
  C      -7.908931     -3.512396      1.833087
  C      -7.038625     -3.664844      0.746605
  C      -7.441546     -4.305144     -0.424450
  C      -8.749440     -4.792980     -0.547251
  S      -9.245041     -5.479623     -2.103594
  C     -10.151919     -6.939780     -1.655048
  C     -11.226661     -7.306931     -2.477737
  C     -11.911083     -8.499765     -2.238550
  C     -11.549925     -9.319569     -1.167392
  C     -10.487830     -8.942733     -0.339512
  C      -9.781742     -7.766203     -0.584893
  C      -9.639548     -4.630898      0.526932
  C      -9.217990     -4.005846      1.697482
  C      -4.801162     -5.404412      6.838150
  C      -3.311567     -5.440546      6.502554
  C      -2.575650     -4.313812      7.236247
  C      -1.069507     -4.295146      7.174820
  C      -0.286446     -5.456232      7.215967
  C       1.108218     -5.401217      7.266688
  C       1.764530     -4.164486      7.294060
  S       3.513236     -3.924525      7.415204
  C       4.190741     -5.568250      7.490106
  C       3.986489     -6.373806      8.620420
  C       4.571103     -7.638360      8.684827
  C       5.380803     -8.091956      7.638120
  C       5.600018     -7.279656      6.524326
  C       5.000026     -6.020940      6.442278
  C       0.992966     -2.990303      7.231770
  C      -0.393023     -3.066709      7.166275
  H      -4.599090     -1.142772      2.671600
  H      -3.874117     -0.166544      1.373843
  H      -4.960674     -1.512855      0.971253
  H      -2.635742     -2.150799      0.560753
  H      -2.158469     -1.222626      3.414562
  H      -1.464470     -0.586583      1.915769
  H      -1.614643     -3.594636      4.134334
  H       0.291771     -5.141842      4.491968
  H       5.263261     -6.295497      2.099251
  H       7.521526     -5.299455      2.365286
  H       7.794964     -3.102438      3.516640
  H       5.788238     -1.925950      4.418100
  H       3.543368     -2.950354      4.215798
  H       2.472741     -3.175813      1.334096
  H       0.634165     -1.533670      1.095182
  H      -8.673641     -4.083799      5.294517
  H      -7.509956     -5.399805      5.567770
  H      -8.468580     -5.342148      4.069111
  H      -6.414515     -3.244714      4.962727
  H      -6.656012     -2.135706      2.879873
  H      -8.263327     -2.336820      3.592225
  H      -6.011347     -3.307547      0.830530
  H      -6.734944     -4.431727     -1.246788
  H     -11.529553     -6.654609     -3.298708
  H     -12.743218     -8.778373     -2.887335
  H     -12.093610    -10.245676     -0.976573
  H     -10.196867     -9.578764      0.498652
  H      -8.941840     -7.487185      0.052571
  H     -10.665321     -4.991480      0.438166
  H      -9.926865     -3.880715      2.519392
  H      -5.358972     -6.157602      6.266722
  H      -5.234792     -4.417723      6.613781
  H      -4.951847     -5.598422      7.910532
  H      -2.922653     -6.404430      6.876137
  H      -2.898990     -4.340934      8.293246
  H      -2.954905     -3.357539      6.840894
  H      -0.764405     -6.438160      7.225268
  H       1.686128     -6.324635      7.295630
  H       3.374334     -6.002749      9.444042
  H       4.407342     -8.265615      9.562697
  H       5.846247     -9.077158      7.697307
  H       6.234616     -7.625439      5.706483
  H       5.157079     -5.389566      5.568926
  H       1.485202     -2.015168      7.236174
  H      -0.973027     -2.140661      7.116441
  N      -3.834097     -2.628510      4.682902
  N      -4.385575     -1.508645      5.322272
  H      -4.050377     -0.624608      4.896463
  H      -5.438191     -1.452341      5.370587
  H      -4.067521     -1.469298      6.313409
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655491-Hz74/orca E -7594.626648083889
  N      -3.237120     -3.511601      1.966168
  C      -2.842144     -4.444273      0.926175
  C      -2.628724     -5.810679      1.524955
  N      -3.673177     -6.078950      2.529050
  C      -5.017326     -6.273008      1.947387
  C      -6.058712     -5.937117      2.990867
  N      -5.726602     -4.662250      3.612179
  Mo     -3.847472     -4.173333      3.740756
  N      -3.038061     -5.427934      5.034428
  C      -2.367189     -6.587177      4.479022
  C      -3.271798     -7.186590      3.425350
  H      -2.145405     -7.324522      5.267441
  H      -1.394663     -6.316272      4.037097
  H      -4.176421     -7.591588      3.897437
  H      -2.800492     -7.991084      2.833282
  H      -7.042065     -5.899203      2.497527
  H      -6.121439     -6.738904      3.752656
  H      -5.119674     -5.593072      1.093196
  H      -5.132320     -7.307010      1.576688
  H      -1.896708     -4.121054      0.456976
  H      -3.599377     -4.469494      0.115453
  H      -1.664546     -5.831238      2.049133
  H      -2.620288     -6.605758      0.757430
  C      -4.176118     -1.186653      1.645072
  C      -2.964974     -2.107558      1.604128
  C      -1.788928     -1.506365      2.413317
  C      -0.630997     -2.442790      2.589055
  C      -0.714694     -3.486418      3.519806
  C       0.335375     -4.384744      3.698452
  C       1.482490     -4.287638      2.897438
  S       2.704930     -5.557287      3.065027
  C       4.247254     -4.685285      3.157743
  C       5.380646     -5.339913      2.652667
  C       6.646177     -4.776496      2.827944
  C       6.788607     -3.550116      3.480810
  C       5.654423     -2.891735      3.966217
  C       4.388509     -3.456746      3.819333
  C       1.576864     -3.254414      1.954071
  C       0.538022     -2.335558      1.821408
  C      -7.928510     -4.748628      4.801523
  C      -6.847222     -3.878462      4.160165
  C      -7.431769     -2.890614      3.113916
  C      -7.907699     -3.521374      1.833209
  C      -7.035969     -3.672689      0.747760
  C      -7.435857     -4.315589     -0.422839
  C      -8.742379     -4.806943     -0.546390
  S      -9.232189     -5.500969     -2.101147
  C     -10.161022     -6.945652     -1.647146
  C     -11.245125     -7.297161     -2.464184
  C     -11.947280     -8.478613     -2.219486
  C     -11.594062     -9.301960     -1.148473
  C     -10.522025     -8.940760     -0.326339
  C      -9.798522     -7.776126     -0.577384
  C      -9.634599     -4.644047      0.525974
  C      -9.215881     -4.016582      1.696208
  C      -4.774242     -5.383307      6.839376
  C      -3.287304     -5.419285      6.491497
  C      -2.546844     -4.285394      7.208450
  C      -1.039677     -4.278614      7.159470
  C      -0.262918     -5.443568      7.203448
  C       1.131956     -5.395982      7.267017
  C       1.794154     -4.163152      7.305020
  S       3.542184     -3.931034      7.450483
  C       4.212321     -5.578974      7.501460
  C       4.000934     -6.399770      8.619549
  C       4.577813     -7.668702      8.666467
  C       5.386468     -8.111603      7.614370
  C       5.612870     -7.284323      6.513120
  C       5.021031     -6.020721      6.448733
  C       1.029148     -2.984545      7.237983
  C      -0.356395     -3.053350      7.159863
  H      -4.606419     -1.141037      2.655241
  H      -3.881410     -0.166287      1.356510
  H      -4.963009     -1.517297      0.955443
  H      -2.633581     -2.145131      0.551136
  H      -2.170081     -1.218478      3.408198
  H      -1.470279     -0.579590      1.912474
  H      -1.618671     -3.588170      4.133473
  H       0.286750     -5.136714      4.485726
  H       5.269172     -6.288885      2.125020
  H       7.522943     -5.295883      2.437491
  H       7.777295     -3.108280      3.611078
  H       5.755744     -1.938100      4.487305
  H       3.514197     -2.959754      4.238271
  H       2.467003     -3.168570      1.329496
  H       0.629412     -1.524626      1.094219
  H      -8.675419     -4.105142      5.288743
  H      -7.506648     -5.416233      5.564159
  H      -8.462165     -5.361965      4.063206
  H      -6.417920     -3.261054      4.965763
  H      -6.655684     -2.146002      2.882600
  H      -8.263561     -2.348564      3.594305
  H      -6.009347     -3.313490      0.832380
  H      -6.727286     -4.441911     -1.243548
  H     -11.541296     -6.641629     -3.285025
  H     -12.786729     -8.745268     -2.863851
  H     -12.151436    -10.219011     -0.953392
  H     -10.237099     -9.580021      0.511435
  H      -8.951003     -7.509400      0.055361
  H     -10.659499     -5.006874      0.436536
  H      -9.926125     -3.891969      2.517024
  H      -5.336890     -6.134396      6.270163
  H      -5.209963     -4.395568      6.623082
  H      -4.915539     -5.581176      7.912330
  H      -2.894532     -6.380062      6.868604
  H      -2.877661     -4.287088      8.263513
  H      -2.914647     -3.334689      6.789294
  H      -0.744891     -6.423558      7.205408
  H       1.704888     -6.322596      7.298252
  H       3.389497     -6.036641      9.447198
  H       4.408905     -8.307915      9.534687
  H       5.845776     -9.100428      7.659792
  H       6.246996     -7.621789      5.691439
  H       5.184136     -5.377146      5.585361
  H       1.526445     -2.011998      7.248942
  H      -0.930937     -2.124199      7.106545
  N      -3.834220     -2.623029      4.671069
  N      -4.447736     -1.520838      5.296587
  H      -4.167365     -0.630486      4.846151
  H      -5.500886     -1.525073      5.354209
  H      -4.122042     -1.442447      6.282055
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655491-Hz74/orca E -7594.627391086270
  N      -3.229215     -3.505200      1.940889
  C      -2.834483     -4.439574      0.901796
  C      -2.616382     -5.804983      1.502457
  N      -3.659317     -6.076292      2.506342
  C      -5.002919     -6.273892      1.927356
  C      -6.042764     -5.943504      2.974154
  N      -5.715139     -4.668814      3.597301
  Mo     -3.838448     -4.163118      3.715387
  N      -3.019806     -5.410352      5.009930
  C      -2.351753     -6.574146      4.459386
  C      -3.255699     -7.178562      3.407560
  H      -2.131185     -7.308108      5.251218
  H      -1.378516     -6.307271      4.016496
  H      -4.159615     -7.582982      3.881406
  H      -2.782776     -7.985634      2.820256
  H      -7.027474     -5.909660      2.483385
  H      -6.099973     -6.747001      3.734523
  H      -5.110017     -5.593005      1.074502
  H      -5.116938     -7.307563      1.555094
  H      -1.890477     -4.115097      0.430713
  H      -3.592637     -4.467640      0.092184
  H      -1.651844     -5.820290      2.026312
  H      -2.603640     -6.600334      0.735200
  C      -4.169326     -1.183496      1.607723
  C      -2.955758     -2.101724      1.576877
  C      -1.786268     -1.497057      2.393465
  C      -0.626903     -2.431298      2.573811
  C      -0.709989     -3.474944      3.505207
  C       0.341624     -4.371917      3.683972
  C       1.488728     -4.273408      2.883128
  S       2.714052     -5.540720      3.049468
  C       4.247579     -4.659948      3.191029
  C       5.397513     -5.299258      2.703811
  C       6.653946     -4.727825      2.914651
  C       6.771294     -3.508545      3.585788
  C       5.620984     -2.865540      4.053438
  C       4.363393     -3.438805      3.870767
  C       1.582606     -3.239832      1.940343
  C       0.542499     -2.322568      1.807115
  C      -7.912005     -4.775430      4.795410
  C      -6.838479     -3.895906      4.153829
  C      -7.431919     -2.903553      3.116784
  C      -7.916906     -3.530626      1.837729
  C      -7.054294     -3.675079      0.744101
  C      -7.461345     -4.317775     -0.424117
  C      -8.766326     -4.816183     -0.536603
  S      -9.264074     -5.515449     -2.086484
  C     -10.197570     -6.953721     -1.621121
  C     -11.296345     -7.297024     -2.421683
  C     -12.003125     -8.473681     -2.166664
  C     -11.639235     -9.299968     -1.101600
  C     -10.551872     -8.947181     -0.295997
  C      -9.824073     -7.787683     -0.557784
  C      -9.650152     -4.658270      0.543407
  C      -9.224233     -4.030517      1.710839
  C      -4.745189     -5.349817      6.824444
  C      -3.259807     -5.389762      6.469243
  C      -2.514305     -4.250903      7.171896
  C      -1.006306     -4.262494      7.141105
  C      -0.242643     -5.435374      7.189181
  C       1.151912     -5.403010      7.270302
  C       1.826602     -4.178076      7.322983
  S       3.574318     -3.966047      7.500753
  C       4.224208     -5.623008      7.525146
  C       4.004116     -6.456832      8.631953
  C       4.562368     -7.734689      8.658553
  C       5.360624     -8.174037      7.597098
  C       5.595757     -7.334251      6.507216
  C       5.023035     -6.060979      6.463546
  C       1.075351     -2.990729      7.249512
  C      -0.309740     -3.044134      7.153759
  H      -4.605774     -1.135007      2.614990
  H      -3.875244     -0.163587      1.317034
  H      -4.951654     -1.518702      0.915064
  H      -2.617565     -2.140296      0.526152
  H      -2.174371     -1.211120      3.385896
  H      -1.466819     -0.569973      1.893755
  H      -1.613711     -3.577031      4.120232
  H       0.295052     -5.123184      4.472139
  H       5.305820     -6.242638      2.162505
  H       7.543685     -5.235278      2.538122
  H       7.753065     -3.060603      3.744271
  H       5.702533     -1.918066      4.588969
  H       3.475486     -2.954184      4.275950
  H       2.473195     -3.152493      1.316599
  H       0.633367     -1.511371      1.080177
  H      -8.661337     -4.138803      5.287793
  H      -7.482521     -5.442958      5.553877
  H      -8.443967     -5.389323      4.056473
  H      -6.411392     -3.282627      4.964415
  H      -6.657896     -2.157479      2.882069
  H      -8.260604     -2.364354      3.605754
  H      -6.028755     -3.310942      0.820077
  H      -6.759080     -4.439043     -1.250985
  H     -11.599980     -6.639050     -3.237761
  H     -12.854167     -8.734177     -2.798177
  H     -12.200007    -10.213179     -0.898425
  H     -10.258405     -9.589241      0.536646
  H      -8.964698     -7.527513      0.061490
  H     -10.674000     -5.025934      0.462586
  H      -9.927928     -3.910713      2.537975
  H      -5.312506     -6.098720      6.257106
  H      -5.179594     -4.360516      6.612272
  H      -4.881318     -5.548729      7.897853
  H      -2.866874     -6.348309      6.851368
  H      -2.855815     -4.226923      8.223241
  H      -2.865750     -3.304894      6.728279
  H      -0.733912     -6.410686      7.180565
  H       1.714310     -6.335804      7.304584
  H       3.400574     -6.096482      9.466538
  H       4.387029     -8.384034      9.517920
  H       5.805225     -9.170162      7.626455
  H       6.222025     -7.669038      5.678465
  H       5.193132     -5.407308      5.609355
  H       1.583248     -2.023773      7.269847
  H      -0.873362     -2.108709      7.095903
  N      -3.829877     -2.612156      4.646025
  N      -4.507490     -1.531012      5.254616
  H      -4.280660     -0.638675      4.779922
  H      -5.557409     -1.597037      5.314453
  H      -4.182174     -1.412854      6.234666
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655491-Hz74/orca E -7594.628138152695
  N      -3.228234     -3.502086      1.920723
  C      -2.833964     -4.438700      0.882431
  C      -2.610938     -5.803400      1.484822
  N      -3.651966     -6.077266      2.489349
  C      -4.995242     -6.277709      1.913042
  C      -6.033368     -5.952853      2.963220
  N      -5.708813     -4.679223      3.589646
  Mo     -3.834014     -4.157046      3.695798
  N      -3.005290     -5.396720      4.991397
  C      -2.342004     -6.566154      4.445085
  C      -3.246429     -7.174549      3.395470
  H      -2.123347     -7.297568      5.239715
  H      -1.367915     -6.304672      4.000614
  H      -4.149651     -7.577853      3.871552
  H      -2.772136     -7.984548      2.813293
  H      -7.019106     -5.921391      2.474351
  H      -6.086513     -6.758674      3.721391
  H      -5.106959     -5.594879      1.062216
  H      -5.108881     -7.310639      1.538351
  H      -1.891599     -4.113294      0.408906
  H      -3.593357     -4.469917      0.074309
  H      -1.645568     -5.813806      2.007533
  H      -2.594726     -6.598653      0.717454
  C      -4.171022     -1.185518      1.575457
  C      -2.953530     -2.099263      1.555196
  C      -1.792325     -1.490543      2.381134
  C      -0.630124     -2.421280      2.563356
  C      -0.710218     -3.467157      3.493117
  C       0.343480     -4.363141      3.667134
  C       1.488531     -4.261191      2.863865
  S       2.717734     -5.526475      3.021045
  C       4.239659     -4.636432      3.219189
  C       5.408458     -5.258035      2.754146
  C       6.652957     -4.676885      3.005268
  C       6.740084     -3.465583      3.695520
  C       5.571417     -2.840649      4.141580
  C       4.324865     -3.423786      3.918170
  C       1.579804     -3.224607      1.924267
  C       0.538023     -2.308657      1.795315
  C      -7.907830     -4.799585      4.784643
  C      -6.835164     -3.914587      4.148920
  C      -7.427084     -2.916333      3.116685
  C      -7.913946     -3.540632      1.837174
  C      -7.051244     -3.687635      0.743848
  C      -7.458195     -4.333858     -0.422519
  C      -8.763249     -4.832986     -0.533200
  S      -9.258032     -5.544413     -2.078495
  C     -10.215626     -6.963131     -1.601176
  C     -11.327582     -7.288882     -2.390618
  C     -12.054883     -8.450454     -2.123464
  C     -11.697444     -9.278495     -1.057624
  C     -10.595927     -8.943528     -0.263534
  C      -9.848221     -7.799608     -0.537457
  C      -9.647891     -4.669647      0.545315
  C      -9.221955     -4.038604      1.710930
  C      -4.709537     -5.314509      6.824631
  C      -3.227765     -5.360184      6.453761
  C      -2.473130     -4.214964      7.135657
  C      -0.964597     -4.244797      7.118187
  C      -0.213594     -5.425132      7.173718
  C       1.180466     -5.407060      7.270132
  C       1.866980     -4.189524      7.332460
  S       3.613997     -3.997553      7.540021
  C       4.243836     -5.662695      7.541605
  C       4.017847     -6.506816      8.639490
  C       4.558634     -7.792512      8.647735
  C       5.344635     -8.230058      7.576434
  C       5.585545     -7.380493      6.495351
  C       5.031066     -6.098628      6.470590
  C       1.129196     -2.994270      7.248166
  C      -0.255300     -3.033235      7.136585
  H      -4.615970     -1.138078      2.578960
  H      -3.878824     -0.164757      1.285954
  H      -4.946785     -1.524956      0.877363
  H      -2.606848     -2.137703      0.507363
  H      -2.188449     -1.210215      3.371574
  H      -1.473439     -0.561618      1.884550
  H      -1.612580     -3.571982      4.110870
  H       0.300652     -5.116551      4.453563
  H       5.340483     -6.195208      2.198669
  H       7.557527     -5.170395      2.645820
  H       7.712740     -3.010174      3.885856
  H       5.629280     -1.900070      4.692164
  H       3.421374     -2.953447      4.306149
  H       2.469172     -3.134530      1.299098
  H       0.626172     -1.495702      1.069969
  H      -8.659405     -4.167064      5.278815
  H      -7.476909     -5.468929      5.540681
  H      -8.436669     -5.411675      4.042081
  H      -6.413925     -3.306964      4.967325
  H      -6.649917     -2.172906      2.882132
  H      -8.253631     -2.375803      3.607918
  H      -6.025441     -3.323701      0.819275
  H      -6.755674     -4.458256     -1.248769
  H     -11.625065     -6.629143     -3.207537
  H     -12.916362     -8.697572     -2.746168
  H     -12.274014    -10.179693     -0.845017
  H     -10.307275     -9.587644      0.569234
  H      -8.978156     -7.553330      0.072584
  H     -10.671848     -5.037192      0.465549
  H      -9.925883     -3.916240      2.537540
  H      -5.284308     -6.064882      6.266886
  H      -5.143843     -4.325098      6.612769
  H      -4.834440     -5.508013      7.900390
  H      -2.833152     -6.315527      6.841558
  H      -2.820461     -4.163205      8.184046
  H      -2.809471     -3.275284      6.667115
  H      -0.713671     -6.395900      7.159633
  H       1.732750     -6.345589      7.310664
  H       3.423547     -6.148053      9.481361
  H       4.379098     -8.449817      9.500200
  H       5.775311     -9.232643      7.591238
  H       6.202572     -7.713911      5.659109
  H       5.206406     -5.436794      5.623798
  H       1.647303     -2.032779      7.273355
  H      -0.808304     -2.092054      7.071316
  N      -3.830492     -2.604956      4.627380
  N      -4.570672     -1.546524      5.217743
  H      -4.387255     -0.654950      4.724267
  H      -5.614746     -1.668566      5.266058
  H      -4.257845     -1.395129      6.195443
