116
Coordinates from ORCA-job /scratch/magstr/orcajob__5655477-FzId/orca E -7483.409315135422
  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
116
Coordinates from ORCA-job /scratch/magstr/orcajob__5655477-FzId/orca E -7483.426544970716
  N      -3.307656     -3.395575      1.853611
  C      -2.931223     -4.261184      0.744271
  C      -2.744504     -5.708567      1.209749
  N      -3.729850     -6.037208      2.252716
  C      -5.092336     -6.186302      1.690384
  C      -6.116178     -5.890676      2.776991
  N      -5.702462     -4.685117      3.492935
  Mo     -3.765769     -4.355316      3.568522
  N      -3.038120     -5.696673      4.896527
  C      -2.431175     -6.812766      4.187256
  C      -3.342441     -7.234220      3.031340
  H      -2.274707     -7.691376      4.838914
  H      -1.437257     -6.556190      3.778769
  H      -4.253714     -7.667215      3.463286
  H      -2.864075     -7.991303      2.385163
  H      -7.100065     -5.778365      2.296817
  H      -6.197188     -6.755375      3.469063
  H      -5.215483     -5.436321      0.900868
  H      -5.232051     -7.189968      1.252061
  H      -1.975616     -3.942254      0.285550
  H      -3.686459     -4.218396     -0.072754
  H      -1.747003     -5.806439      1.656104
  H      -2.814986     -6.407069      0.354381
  C      -4.199133     -1.076544      1.746969
  C      -2.980731     -2.001206      1.612742
  C      -1.854469     -1.506379      2.572028
  C      -0.693380     -2.454218      2.588079
  C      -0.782549     -3.659741      3.294418
  C       0.301585     -4.533671      3.334508
  C       1.460747     -4.246189      2.611115
  S       2.766201     -5.455981      2.620660
  C       4.251856     -4.496069      2.790856
  C       5.428230     -5.031911      2.256402
  C       6.634736     -4.356106      2.418876
  C       6.674190     -3.141886      3.103025
  C       5.499987     -2.613963      3.638982
  C       4.291500     -3.288996      3.495587
  C       1.539107     -3.074958      1.850526
  C       0.474161     -2.180810      1.867659
  C      -7.870110     -4.754942      4.763361
  C      -6.779961     -3.912000      4.076500
  C      -7.422211     -2.868120      3.089699
  C      -8.004967     -3.432436      1.829902
  C      -7.214742     -3.533931      0.676640
  C      -7.717922     -4.089560     -0.495311
  C      -9.038977     -4.540099     -0.537209
  S      -9.681205     -5.198907     -2.065611
  C     -10.419918     -6.736878     -1.556347
  C     -11.519157     -7.204441     -2.284537
  C     -12.104050     -8.423620     -1.952471
  C     -11.604108     -9.178137     -0.892103
  C     -10.503564     -8.712501     -0.172877
  C      -9.902965     -7.501168     -0.504780
  C      -9.856727     -4.406285      0.589002
  C      -9.337915     -3.862180      1.758331
  C      -4.699636     -5.789233      6.719805
  C      -3.212993     -5.874583      6.326119
  C      -2.414956     -4.866513      7.202631
  C      -0.928736     -4.846750      6.966395
  C      -0.159442     -6.006916      7.125076
  C       1.219608     -5.991691      6.957287
  C       1.873473     -4.789091      6.672908
  S       3.636633     -4.696209      6.447571
  C       4.297211     -5.794401      7.681240
  C       3.765434     -5.879386      8.972413
  C       4.359940     -6.722149      9.907283
  C       5.492822     -7.464199      9.571654
  C       6.031854     -7.361269      8.290275
  C       5.435983     -6.532357      7.342652
  C       1.123108     -3.626045      6.492466
  C      -0.262892     -3.665492      6.626541
  H      -4.695634     -1.261794      2.708649
  H      -3.898783     -0.021442      1.694894
  H      -4.918654     -1.271274      0.942367
  H      -2.589291     -1.884966      0.585188
  H      -2.285595     -1.428026      3.582301
  H      -1.528136     -0.508256      2.249721
  H      -1.722923     -3.880743      3.842524
  H       0.279017     -5.434135      3.949457
  H       5.389764     -5.979031      1.718171
  H       7.547936     -4.778822      2.000212
  H       7.617913     -2.610674      3.222300
  H       5.523887     -1.672955      4.188569
  H       3.381218     -2.885859      3.937729
  H       2.431620     -2.859307      1.265547
  H       0.547282     -1.253766      1.296610
  H      -8.524972     -4.103310      5.354695
  H      -7.411498     -5.488561      5.437622
  H      -8.488815     -5.293167      4.035861
  H      -6.323059     -3.284233      4.863401
  H      -6.625714     -2.164409      2.819184
  H      -8.196904     -2.325151      3.650138
  H      -6.179676     -3.193602      0.718916
  H      -7.093308     -4.179904     -1.384037
  H     -11.911086     -6.606313     -3.107061
  H     -12.961902     -8.780664     -2.521979
  H     -12.069076    -10.127344     -0.627936
  H     -10.099951     -9.300580      0.651487
  H      -9.036540     -7.147017      0.052034
  H     -10.894610     -4.734205      0.546762
  H      -9.984890     -3.761929      2.630518
  H      -5.245436     -6.639049      6.290455
  H      -5.134069     -4.868547      6.310189
  H      -4.830086     -5.803544      7.810308
  H      -2.858179     -6.881601      6.611908
  H      -2.598009     -5.149845      8.251289
  H      -2.823183     -3.856503      7.051879
  H      -0.648792     -6.947936      7.380853
  H       1.792852     -6.909225      7.062626
  H       2.889175     -5.291374      9.239986
  H       3.939187     -6.790411     10.910586
  H       5.955644     -8.119268     10.309085
  H       6.917844     -7.935958      8.020921
  H       5.845278     -6.451124      6.335102
  H       1.630705     -2.692543      6.246705
  H      -0.832222     -2.745536      6.489271
116
Coordinates from ORCA-job /scratch/magstr/orcajob__5655477-FzId/orca E -7483.430778595658
  N      -3.330258     -3.396625      1.847463
  C      -2.958262     -4.281722      0.742730
  C      -2.773735     -5.720115      1.232266
  N      -3.766536     -6.038084      2.289307
  C      -5.144118     -6.197987      1.730283
  C      -6.164608     -5.887778      2.813836
  N      -5.746491     -4.660981      3.508501
  Mo     -3.808566     -4.332653      3.579063
  N      -3.064408     -5.654316      4.926270
  C      -2.456858     -6.792474      4.235687
  C      -3.372037     -7.232386      3.093900
  H      -2.300623     -7.656190      4.908663
  H      -1.460562     -6.548061      3.821391
  H      -4.287289     -7.657977      3.529146
  H      -2.900898     -7.995860      2.448298
  H      -7.150618     -5.786043      2.331739
  H      -6.246575     -6.742027      3.520038
  H      -5.264417     -5.463178      0.922796
  H      -5.277631     -7.210808      1.309738
  H      -2.001684     -3.972205      0.280268
  H      -3.713685     -4.247392     -0.074702
  H      -1.778499     -5.818112      1.686534
  H      -2.848767     -6.437162      0.391717
  C      -4.216582     -1.071055      1.731620
  C      -3.000068     -1.995185      1.599978
  C      -1.871285     -1.493683      2.550457
  C      -0.690687     -2.419723      2.584538
  C      -0.756962     -3.614305      3.316083
  C       0.338909     -4.476458      3.384602
  C       1.499550     -4.187661      2.654834
  S       2.825410     -5.370314      2.706911
  C       4.289907     -4.371857      2.820835
  C       5.495758     -4.948967      2.393142
  C       6.694595     -4.246010      2.535627
  C       6.698525     -2.959024      3.082290
  C       5.493968     -2.384733      3.502758
  C       4.293950     -3.087527      3.386655
  C       1.562031     -3.024386      1.870451
  C       0.481167     -2.142483      1.864476
  C      -7.909710     -4.686112      4.785023
  C      -6.818607     -3.859494      4.084526
  C      -7.436247     -2.833013      3.072754
  C      -8.000946     -3.423214      1.813662
  C      -7.183104     -3.573885      0.681465
  C      -7.662996     -4.170122     -0.485908
  C      -8.992173     -4.608617     -0.550421
  S      -9.598200     -5.297540     -2.077025
  C     -10.367757     -6.818872     -1.564827
  C     -11.442704     -7.292454     -2.333417
  C     -12.048689     -8.509226     -2.011335
  C     -11.600181     -9.254398     -0.916754
  C     -10.527690     -8.780626     -0.152858
  C      -9.903625     -7.574183     -0.476159
  C      -9.836183     -4.429282      0.557030
  C      -9.338243     -3.850432      1.723618
  C      -4.707809     -5.660307      6.785025
  C      -3.230082     -5.781841      6.370711
  C      -2.397965     -4.762508      7.191494
  C      -0.910210     -4.802830      6.952175
  C      -0.184276     -5.991280      7.146187
  C       1.197805     -6.038153      6.977330
  C       1.902991     -4.869767      6.650249
  S       3.662827     -4.854126      6.402407
  C       4.293295     -5.980706      7.623601
  C       3.763575     -6.074994      8.920449
  C       4.346911     -6.943193      9.844804
  C       5.469616     -7.703324      9.495914
  C       6.006158     -7.593502      8.209745
  C       5.417803     -6.742511      7.270299
  C       1.195614     -3.679280      6.438503
  C      -0.195788     -3.659058      6.573583
  H      -4.702475     -1.235950      2.707036
  H      -3.920270     -0.011954      1.660979
  H      -4.953326     -1.278506      0.940839
  H      -2.611548     -1.892960      0.568931
  H      -2.305618     -1.408428      3.564147
  H      -1.555849     -0.489442      2.225914
  H      -1.693080     -3.826671      3.875070
  H       0.322637     -5.358146      4.028978
  H       5.488332     -5.950348      1.954782
  H       7.629639     -4.704047      2.203192
  H       7.635598     -2.406227      3.181262
  H       5.488096     -1.384786      3.944233
  H       3.361123     -2.644868      3.742239
  H       2.458792     -2.803096      1.288533
  H       0.543795     -1.220951      1.277066
  H      -8.569287     -4.021376      5.363003
  H      -7.456184     -5.410993      5.477055
  H      -8.531148     -5.239813      4.065237
  H      -6.352414     -3.220195      4.860417
  H      -6.629012     -2.138315      2.800944
  H      -8.214387     -2.265471      3.610085
  H      -6.141847     -3.244181      0.737748
  H      -7.011329     -4.300153     -1.353509
  H     -11.801858     -6.701033     -3.179588
  H     -12.886243     -8.869318     -2.614094
  H     -12.083724    -10.199521     -0.659228
  H     -10.164057     -9.359943      0.699920
  H      -9.059045     -7.216092      0.115347
  H     -10.879539     -4.746966      0.500792
  H     -10.006006     -3.715212      2.579466
  H      -5.286121     -6.505623      6.381842
  H      -5.135530     -4.734563      6.369836
  H      -4.821572     -5.647970      7.880900
  H      -2.885471     -6.786859      6.678547
  H      -2.587536     -4.987450      8.256157
  H      -2.779352     -3.744759      6.997756
  H      -0.712979     -6.906190      7.430982
  H       1.735148     -6.978514      7.113104
  H       2.896553     -5.473227      9.199922
  H       3.926891     -7.016890     10.851377
  H       5.923940     -8.378238     10.225095
  H       6.881612     -8.183960      7.927871
  H       5.822963     -6.662939      6.257421
  H       1.739334     -2.771785      6.161874
  H      -0.733156     -2.721615      6.402948
116
Coordinates from ORCA-job /scratch/magstr/orcajob__5655477-FzId/orca E -7483.433350467051
  N      -3.354929     -3.409170      1.836774
  C      -3.004742     -4.280274      0.710287
  C      -2.814623     -5.722118      1.180962
  N      -3.795532     -6.059079      2.253872
  C      -5.190118     -6.219093      1.713990
  C      -6.195979     -5.921431      2.813201
  N      -5.770277     -4.693553      3.511280
  Mo     -3.832136     -4.369646      3.562379
  N      -3.048493     -5.703125      4.879664
  C      -2.439959     -6.832566      4.169638
  C      -3.374062     -7.265472      3.042542
  H      -2.269041     -7.698713      4.836202
  H      -1.449177     -6.577462      3.746363
  H      -4.283014     -7.700748      3.481648
  H      -2.915484     -8.012818      2.369889
  H      -7.189194     -5.820454      2.344812
  H      -6.267814     -6.780504      3.513686
  H      -5.316623     -5.480999      0.910412
  H      -5.319920     -7.229842      1.287752
  H      -2.053892     -3.966302      0.239838
  H      -3.771691     -4.231667     -0.094408
  H      -1.816289     -5.830225      1.626649
  H      -2.904732     -6.434497      0.338411
  C      -4.226626     -1.074864      1.793388
  C      -3.020490     -1.998893      1.614852
  C      -1.869151     -1.523162      2.545646
  C      -0.682836     -2.440326      2.537934
  C      -0.722497     -3.644528      3.255696
  C       0.368126     -4.516940      3.279034
  C       1.509144     -4.220570      2.516779
  S       2.821026     -5.416886      2.495369
  C       4.302174     -4.469281      2.740937
  C       5.492434     -5.001920      2.215665
  C       6.711768     -4.357822      2.448885
  C       6.755901     -3.169843      3.186885
  C       5.568391     -2.638900      3.706321
  C       4.348338     -3.286237      3.498753
  C       1.550776     -3.038459      1.754529
  C       0.472322     -2.152900      1.792094
  C      -7.909525     -4.725303      4.818310
  C      -6.830596     -3.888908      4.118060
  C      -7.445861     -2.844335      3.131906
  C      -8.020234     -3.410572      1.865684
  C      -7.207211     -3.551140      0.728089
  C      -7.692114     -4.136020     -0.444876
  C      -9.024786     -4.569588     -0.514032
  S      -9.631053     -5.228128     -2.049539
  C     -10.399588     -6.759725     -1.574734
  C     -11.468222     -7.215873     -2.365803
  C     -12.073077     -8.444843     -2.084354
  C     -11.634121     -9.219905     -1.005211
  C     -10.571062     -8.761698     -0.215830
  C      -9.946528     -7.544508     -0.500076
  C      -9.864041     -4.399890      0.601870
  C      -9.359644     -3.836263      1.774341
  C      -4.678145     -5.747861      6.749529
  C      -3.202678     -5.835503      6.329910
  C      -2.392826     -4.803610      7.150759
  C      -0.901245     -4.796537      6.932100
  C      -0.143602     -5.971249      7.100954
  C       1.243386     -5.972637      6.961424
  C       1.924584     -4.771912      6.694370
  S       3.684965     -4.692811      6.487902
  C       4.320599     -5.805910      7.715560
  C       3.776601     -5.922796      9.006962
  C       4.372623     -6.776996      9.937571
  C       5.524398     -7.502624      9.603561
  C       6.074749     -7.371966      8.323999
  C       5.472463     -6.536985      7.376894
  C       1.184225     -3.594869      6.509122
  C      -0.211323     -3.621071      6.608600
  H      -4.683849     -1.246218      2.782866
  H      -3.931288     -0.014133      1.731008
  H      -4.992677     -1.267272      1.026243
  H      -2.654694     -1.884563      0.576434
  H      -2.279636     -1.457104      3.572328
  H      -1.563785     -0.508803      2.239819
  H      -1.635015     -3.856292      3.848142
  H       0.360955     -5.405469      3.914577
  H       5.458170     -5.921850      1.625623
  H       7.630947     -4.782356      2.036715
  H       7.707927     -2.661667      3.357081
  H       5.592342     -1.719392      4.297249
  H       3.433169     -2.881487      3.933220
  H       2.429895     -2.810037      1.148769
  H       0.519652     -1.222468      1.216604
  H      -8.564822     -4.072129      5.415861
  H      -7.449785     -5.463370      5.492629
  H      -8.541709     -5.267506      4.097435
  H      -6.345388     -3.267220      4.897042
  H      -6.637456     -2.147271      2.868590
  H      -8.215817     -2.276179      3.682380
  H      -6.164004     -3.226662      0.783669
  H      -7.039366     -4.260540     -1.312674
  H     -11.825339     -6.602156     -3.197102
  H     -12.904014     -8.789552     -2.705353
  H     -12.117532    -10.173012     -0.778528
  H     -10.215201     -9.362324      0.625624
  H      -9.109819     -7.199907      0.110548
  H     -10.909321     -4.712335      0.546140
  H     -10.023178     -3.709644      2.635256
  H      -5.249237     -6.594417      6.337919
  H      -5.128745     -4.822151      6.355483
  H      -4.787729     -5.750671      7.846461
  H      -2.836773     -6.837535      6.624456
  H      -2.586700     -5.032152      8.214918
  H      -2.800414     -3.793846      6.961909
  H      -0.651454     -6.910589      7.341246
  H       1.804254     -6.902930      7.073237
  H       2.888224     -5.347796      9.276865
  H       3.940413     -6.866356     10.937856
  H       5.988332     -8.166170     10.337191
  H       6.970683     -7.935943      8.051657
  H       5.887870     -6.448596      6.369589
  H       1.703596     -2.660883      6.279057
  H      -0.774907     -2.695622      6.456793
116
Coordinates from ORCA-job /scratch/magstr/orcajob__5655477-FzId/orca E -7483.435926550378
  N      -3.365668     -3.414207      1.847889
  C      -3.024360     -4.288297      0.723805
  C      -2.831218     -5.725789      1.200848
  N      -3.810463     -6.063159      2.275551
  C      -5.203169     -6.241125      1.736756
  C      -6.212985     -5.940901      2.830341
  N      -5.800944     -4.701793      3.514686
  Mo     -3.867231     -4.369584      3.571224
  N      -3.052362     -5.683391      4.887905
  C      -2.442883     -6.815892      4.189080
  C      -3.376997     -7.262147      3.069562
  H      -2.268106     -7.671803      4.867082
  H      -1.453130     -6.559712      3.764915
  H      -4.284164     -7.700234      3.507374
  H      -2.918284     -8.004902      2.392775
  H      -7.206248     -5.855550      2.360142
  H      -6.277476     -6.791358      3.540311
  H      -5.327898     -5.516119      0.923374
  H      -5.318328     -7.258354      1.322746
  H      -2.075313     -3.975442      0.248903
  H      -3.795549     -4.242171     -0.076032
  H      -1.835441     -5.831333      1.651698
  H      -2.921632     -6.445917      0.365896
  C      -4.231258     -1.080560      1.818976
  C      -3.030418     -2.003852      1.624533
  C      -1.870468     -1.529491      2.540032
  C      -0.681495     -2.438242      2.519938
  C      -0.704608     -3.633059      3.250567
  C       0.383416     -4.505493      3.263472
  C       1.512539     -4.213079      2.483962
  S       2.829797     -5.400901      2.456154
  C       4.302620     -4.446810      2.712760
  C       5.508791     -5.010740      2.265305
  C       6.720997     -4.364049      2.516730
  C       6.744541     -3.141632      3.194056
  C       5.541424     -2.578268      3.633122
  C       4.327508     -3.227299      3.408072
  C       1.541201     -3.035667      1.716614
  C       0.462364     -2.154120      1.757301
  C      -7.937045     -4.745838      4.820059
  C      -6.865338     -3.901093      4.123714
  C      -7.484120     -2.850733      3.147944
  C      -8.058499     -3.403024      1.876619
  C      -7.251870     -3.521238      0.733971
  C      -7.735790     -4.102113     -0.439502
  C      -9.061982     -4.551414     -0.506437
  S      -9.665514     -5.196142     -2.045693
  C     -10.399794     -6.748499     -1.593433
  C     -11.447932     -7.219602     -2.400751
  C     -12.022495     -8.466392     -2.144713
  C     -11.575895     -9.245212     -1.073462
  C     -10.535858     -8.770715     -0.265941
  C      -9.940469     -7.535711     -0.525468
  C      -9.895291     -4.401530      0.615066
  C      -9.391637     -3.843818      1.788060
  C      -4.653070     -5.688222      6.776858
  C      -3.185571     -5.787278      6.342393
  C      -2.357544     -4.743365      7.125173
  C      -0.866481     -4.770624      6.913280
  C      -0.136025     -5.959947      7.090169
  C       1.249070     -5.992481      6.956559
  C       1.958526     -4.810075      6.686458
  S       3.717740     -4.771681      6.472327
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  C       4.398460     -6.782428      9.963584
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  C       6.060706     -7.459651      8.346236
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  C       1.244977     -3.619347      6.494389
  C      -0.149326     -3.613740      6.589012
  H      -4.663973     -1.237131      2.820821
  H      -3.940726     -0.021068      1.739375
  H      -5.016477     -1.281164      1.076602
  H      -2.677352     -1.895736      0.581131
  H      -2.267455     -1.466547      3.570677
  H      -1.574222     -0.512089      2.237496
  H      -1.598570     -3.835971      3.866596
  H       0.382982     -5.384767      3.909962
  H       5.493334     -5.956146      1.718981
  H       7.651363     -4.814281      2.165122
  H       7.691323     -2.631751      3.378105
  H       5.547510     -1.630741      4.175571
  H       3.399108     -2.795164      3.781928
  H       2.413124     -2.808493      1.102186
  H       0.501178     -1.228883      1.175570
  H      -8.600193     -4.102493      5.417555
  H      -7.474193     -5.481939      5.492132
  H      -8.563190     -5.290064      4.097770
  H      -6.375999     -3.287237      4.904463
  H      -6.682375     -2.144017      2.893470
  H      -8.255642     -2.290411      3.702544
  H      -6.213574     -3.185693      0.785161
  H      -7.084856     -4.213645     -1.308902
  H     -11.814852     -6.603517     -3.224092
  H     -12.836799     -8.821916     -2.778989
  H     -12.035868    -10.212522     -0.866247
  H     -10.174987     -9.372559      0.570594
  H      -9.121406     -7.178153      0.099840
  H     -10.935850     -4.725792      0.562846
  H     -10.049785     -3.735203      2.653694
  H      -5.237531     -6.527410      6.373601
  H      -5.102960     -4.759381      6.391594
  H      -4.750234     -5.687656      7.873787
  H      -2.819609     -6.786727      6.645659
  H      -2.557513     -4.922925      8.197041
  H      -2.745769     -3.734830      6.899673
  H      -0.664647     -6.885895      7.329956
  H       1.787332     -6.933136      7.073127
  H       2.941077     -5.338198      9.286450
  H       3.978745     -6.834446     10.970199
  H       5.985343     -8.196141     10.379116
  H       6.937698     -8.051241      8.076523
  H       5.866246     -6.590688      6.372460
  H       1.783451     -2.698761      6.260092
  H      -0.691947     -2.679179      6.428006
116
Coordinates from ORCA-job /scratch/magstr/orcajob__5655477-FzId/orca E -7483.438172072620
  N      -3.377118     -3.393080      1.917438
  C      -3.042828     -4.265465      0.794997
  C      -2.857705     -5.701817      1.271012
  N      -3.844126     -6.036457      2.336703
  C      -5.228174     -6.220704      1.785805
  C      -6.250857     -5.918451      2.866367
  N      -5.851199     -4.679599      3.551232
  Mo     -3.922928     -4.346412      3.626734
  N      -3.083462     -5.645651      4.936451
  C      -2.479118     -6.781770      4.247921
  C      -3.411563     -7.232395      3.130736
  H      -2.308131     -7.631450      4.934371
  H      -1.487997     -6.529803      3.825492
  H      -4.320280     -7.670584      3.564080
  H      -2.952423     -7.971787      2.450781
  H      -7.238879     -5.835696      2.384373
  H      -6.321731     -6.766037      3.578448
  H      -5.340729     -5.501036      0.966311
  H      -5.333700     -7.240857      1.376371
  H      -2.091798     -3.956406      0.320862
  H      -3.814836     -4.215239     -0.003850
  H      -1.866965     -5.810576      1.731356
  H      -2.946139     -6.423985      0.437983
  C      -4.238876     -1.065337      1.903918
  C      -3.039561     -1.985725      1.694338
  C      -1.867993     -1.515233      2.595220
  C      -0.680745     -2.423265      2.555305
  C      -0.691589     -3.608980      3.298769
  C       0.389613     -4.486609      3.289011
  C       1.499629     -4.208685      2.480798
  S       2.809670     -5.403100      2.424813
  C       4.287361     -4.456712      2.671005
  C       5.486288     -5.031257      2.222551
  C       6.701663     -4.391214      2.461556
  C       6.736521     -3.164398      3.127431
  C       5.540268     -2.589234      3.563443
  C       4.322697     -3.230992      3.349284
  C       1.516649     -3.038505      1.706918
  C       0.445496     -2.151442      1.763814
  C      -8.006571     -4.719834      4.826722
  C      -6.923527     -3.879390      4.144015
  C      -7.520808     -2.840803      3.146941
  C      -8.052399     -3.412829      1.867398
  C      -7.206233     -3.553793      0.758944
  C      -7.648456     -4.154360     -0.418169
  C      -8.970347     -4.603677     -0.524684
  S      -9.521049     -5.265087     -2.075488
  C     -10.284765     -6.804672     -1.634182
  C     -11.289791     -7.284573     -2.487207
  C     -11.881739     -8.523088     -2.242750
  C     -11.496908     -9.285083     -1.138141
  C     -10.502022     -8.800741     -0.284512
  C      -9.889009     -7.573987     -0.531331
  C      -9.840119     -4.437107      0.563914
  C      -9.378584     -3.860126      1.742341
  C      -4.660298     -5.615758      6.841215
  C      -3.199387     -5.728232      6.392671
  C      -2.351315     -4.673934      7.134266
  C      -0.864109     -4.736439      6.911737
  C      -0.152774     -5.934160      7.100303
  C       1.228398     -5.992232      6.952892
  C       1.952667     -4.830071      6.645462
  S       3.706227     -4.830574      6.388862
  C       4.324828     -5.928679      7.635210
  C       3.799782     -5.995073      8.933879
  C       4.386779     -6.832774      9.879013
  C       5.513669     -7.593732      9.553554
  C       6.044945     -7.516606      8.265403
  C       5.449389     -6.699406      7.304445
  C       1.258556     -3.630576      6.451337
  C      -0.131007     -3.597648      6.566464
  H      -4.649914     -1.212453      2.915647
  H      -3.955786     -0.006109      1.810051
  H      -5.039190     -1.276148      1.182004
  H      -2.699544     -1.881200      0.646286
  H      -2.248550     -1.457691      3.630741
  H      -1.578832     -0.495223      2.296428
  H      -1.564227     -3.801889      3.942890
  H       0.393856     -5.361229      3.938629
  H       5.463316     -5.979760      1.683401
  H       7.626289     -4.851175      2.109779
  H       7.686567     -2.659362      3.302898
  H       5.553937     -1.635740      4.093514
  H       3.398161     -2.785640      3.715682
  H       2.376596     -2.821195      1.072898
  H       0.476585     -1.232576      1.173428
  H      -8.685791     -4.076150      5.403621
  H      -7.555188     -5.446985      5.514777
  H      -8.615162     -5.272960      4.098160
  H      -6.441619     -3.264676      4.927532
  H      -6.716503     -2.131714      2.907604
  H      -8.309738     -2.277259      3.671459
  H      -6.170644     -3.219311      0.839631
  H      -6.965874     -4.280444     -1.259743
  H     -11.611570     -6.680964     -3.337172
  H     -12.661933     -8.885279     -2.913697
  H     -11.970493    -10.246899     -0.940462
  H     -10.190207     -9.388609      0.580181
  H      -9.104937     -7.208491      0.131707
  H     -10.877524     -4.762900      0.481071
  H     -10.065487     -3.737798      2.582271
  H      -5.256181     -6.447836      6.443686
  H      -5.107515     -4.682947      6.463729
  H      -4.747066     -5.613403      7.938350
  H      -2.834486     -6.725316      6.704649
  H      -2.546103     -4.801218      8.214292
  H      -2.722780     -3.669286      6.870871
  H      -0.693066     -6.845963      7.361968
  H       1.753482     -6.938093      7.086968
  H       2.930975     -5.392099      9.198231
  H       3.966911     -6.881171     10.884880
  H       5.971547     -8.243613     10.299647
  H       6.920191     -8.109755      7.996596
  H       5.848989     -6.659400      6.290281
  H       1.807837     -2.722109      6.200432
  H      -0.658794     -2.656870      6.397999
116
Coordinates from ORCA-job /scratch/magstr/orcajob__5655477-FzId/orca E -7483.439916750731
  N      -3.372011     -3.389770      1.961817
  C      -3.042232     -4.260910      0.839160
  C      -2.861049     -5.696778      1.314869
  N      -3.855290     -6.030653      2.372415
  C      -5.230790     -6.228492      1.808320
  C      -6.268334     -5.924115      2.874719
  N      -5.884387     -4.681171      3.559105
  Mo     -3.961657     -4.341185      3.654261
  N      -3.095138     -5.616847      4.962383
  C      -2.490571     -6.758792      4.287065
  C      -3.419625     -7.220237      3.171636
  H      -2.322020     -7.601479      4.982863
  H      -1.497826     -6.510712      3.865152
  H      -4.327112     -7.661388      3.605086
  H      -2.955711     -7.959488      2.494562
  H      -7.251478     -5.850335      2.380739
  H      -6.341615     -6.768660      3.590484
  H      -5.337644     -5.516876      0.980789
  H      -5.325713     -7.252959      1.406599
  H      -2.091072     -3.954107      0.363631
  H      -3.815837     -4.209292      0.041068
  H      -1.873521     -5.803219      1.782834
  H      -2.943036     -6.420216      0.482252
  C      -4.235437     -1.065486      1.968314
  C      -3.037116     -1.983056      1.738128
  C      -1.851537     -1.514765      2.622210
  C      -0.666023     -2.424474      2.558632
  C      -0.663105     -3.601540      3.315822
  C       0.412520     -4.485240      3.281066
  C       1.502019     -4.220789      2.442808
  S       2.809804     -5.417188      2.363508
  C       4.283182     -4.471141      2.632944
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  C       6.723126     -3.177361      3.126437
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  C       4.305543     -3.240006      3.300082
  C       1.505419     -3.057546      1.659806
  C       0.439608     -2.165259      1.734259
  C      -8.047921     -4.743098      4.821332
  C      -6.965895     -3.892145      4.150047
  C      -7.564840     -2.849699      3.156873
  C      -8.083142     -3.416813      1.869639
  C      -7.232155     -3.534176      0.762330
  C      -7.663308     -4.128109     -0.421882
  C      -8.977754     -4.596268     -0.535833
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  C     -10.259842     -6.804051     -1.669471
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  C     -11.818504     -8.546722     -2.306362
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  C      -9.868779     -7.569146     -0.562724
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  C      -9.402088     -3.881948      1.736972
  C      -4.658323     -5.555454      6.876714
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  C      -2.341398     -4.613533      7.132029
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  C      -0.163815     -5.915047      7.101810
  C       1.215468     -5.997813      6.948196
  C       1.957202     -4.851473      6.625638
  S       3.706422     -4.888449      6.338695
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  C       6.037344     -7.562867      8.241639
  C       5.437635     -6.761120      7.270820
  C       1.284036     -3.640240      6.434548
  C      -0.103195     -3.581044      6.560091
  H      -4.624631     -1.209229      2.989471
  H      -3.959501     -0.005292      1.863903
  H      -5.049832     -1.284162      1.264656
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  H      -2.214917     -1.464276      3.663921
  H      -1.569765     -0.492101      2.325000
  H      -1.513884     -3.784802      3.987449
  H       0.425037     -5.357155      3.933875
  H       5.476817     -6.002389      1.678645
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  H       7.670088     -2.671825      3.317411
  H       5.523061     -1.639324      4.054937
  H       3.373541     -2.789090      3.641084
  H       2.352536     -2.849327      1.004988
  H       0.460270     -1.252414      1.134077
  H      -8.739341     -4.107544      5.392579
  H      -7.595427     -5.466662      5.513028
  H      -8.644359     -5.301338      4.086465
  H      -6.488892     -3.283135      4.941006
  H      -6.766032     -2.130204      2.929075
  H      -8.363115     -2.297361      3.679160
  H      -6.201676     -3.185469      0.847582
  H      -6.975958     -4.234610     -1.262449
  H     -11.563854     -6.697517     -3.391635
  H     -12.582242     -8.919838     -2.990383
  H     -11.896635    -10.276398     -1.010707
  H     -10.156024     -9.391481      0.539701
  H      -9.102150     -7.191895      0.114091
  H     -10.883873     -4.796086      0.463673
  H     -10.092370     -3.778932      2.576854
  H      -5.260758     -6.383349      6.480287
  H      -5.102088     -4.618917      6.503012
  H      -4.740845     -5.552606      7.974333
  H      -2.836193     -6.671576      6.745345
  H      -2.537408     -4.695617      8.216523
  H      -2.698762     -3.613866      6.831706
  H      -0.717861     -6.816326      7.371230
  H       1.725855     -6.951675      7.089015
  H       2.971168     -5.369480      9.172018
  H       4.014182     -6.830273     10.878577
  H       5.989266     -8.235985     10.295374
  H       6.899327     -8.175388      7.972902
  H       5.820694     -6.753096      6.248934
  H       1.847341     -2.742089      6.177069
  H      -0.614610     -2.631284      6.390668
116
Coordinates from ORCA-job /scratch/magstr/orcajob__5655477-FzId/orca E -7483.441512527943
  N      -3.377470     -3.378839      2.012425
  C      -3.053341     -4.252227      0.889895
  C      -2.875335     -5.687058      1.369235
  N      -3.876472     -6.015564      2.421978
  C      -5.245182     -6.226367      1.847005
  C      -6.296441     -5.915629      2.899749
  N      -5.923502     -4.667565      3.581838
  Mo     -4.004586     -4.321211      3.690921
  N      -3.107895     -5.565599      5.000608
  C      -2.507216     -6.719359      4.341442
  C      -3.438178     -7.195404      3.232379
  H      -2.340624     -7.553292      5.048188
  H      -1.514032     -6.480104      3.914545
  H      -4.342434     -7.635778      3.674178
  H      -2.971600     -7.941396      2.564430
  H      -7.273948     -5.848702      2.393508
  H      -6.375042     -6.756323      3.620010
  H      -5.349392     -5.523605      1.010734
  H      -5.334802     -7.255145      1.455075
  H      -2.103706     -3.949404      0.409105
  H      -3.830139     -4.201636      0.094127
  H      -1.889073     -5.788493      1.841309
  H      -2.951109     -6.412359      0.537750
  C      -4.246484     -1.058257      2.036070
  C      -3.049328     -1.972877      1.781033
  C      -1.844931     -1.503073      2.640899
  C      -0.662869     -2.417050      2.547086
  C      -0.640946     -3.585039      3.318838
  C       0.428870     -4.475881      3.251203
  C       1.490307     -4.225266      2.374714
  S       2.798071     -5.421400      2.265119
  C       4.265979     -4.476213      2.571897
  C       5.481871     -5.049392      2.168017
  C       6.685961     -4.407919      2.453843
  C       6.693176     -3.181584      3.123631
  C       5.480597     -2.608024      3.512838
  C       4.271852     -3.250820      3.250326
  C       1.473491     -3.069767      1.579947
  C       0.413482     -2.171814      1.680577
  C      -8.101614     -4.734145      4.823904
  C      -7.013938     -3.882624      4.160842
  C      -7.605259     -2.844577      3.156946
  C      -8.098037     -3.419411      1.862602
  C      -7.226414     -3.537180      0.770850
  C      -7.633847     -4.137527     -0.419222
  C      -8.943887     -4.613314     -0.553583
  S      -9.455022     -5.276172     -2.119446
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  C     -11.151135     -7.347765     -2.585032
  C     -11.714479     -8.602896     -2.357576
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  C     -10.382726     -8.844032     -0.361302
  C      -9.799083     -7.598686     -0.589575
  C      -9.838170     -4.472314      0.518179
  C      -9.412243     -3.892639      1.709356
  C      -4.651041     -5.461109      6.929372
  C      -3.197496     -5.601821      6.462595
  C      -2.323953     -4.530343      7.146126
  C      -0.838582     -4.653376      6.922304
  C      -0.169159     -5.874938      7.109407
  C       1.208235     -5.983668      6.948347
  C       1.969799     -4.851020      6.624770
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  C       3.821269     -6.065717      8.871914
  C       4.402313     -6.907116      9.818559
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  C       1.320498     -3.625162      6.443691
  C      -0.065370     -3.539309      6.577104
  H      -4.612061     -1.201023      3.066615
  H      -3.977871      0.002948      1.920617
  H      -5.074222     -1.285353      1.350362
  H      -2.747156     -1.863497      0.721883
  H      -2.186002     -1.458076      3.690378
  H      -1.571323     -0.479348      2.339299
  H      -1.465009     -3.757326      4.022275
  H       0.458992     -5.344923      3.909001
  H       5.481024     -5.998276      1.628063
  H       7.624326     -4.867082      2.137554
  H       7.635492     -2.676012      3.338126
  H       5.472088     -1.654051      4.043220
  H       3.332076     -2.804882      3.577662
  H       2.300881     -2.871845      0.896761
  H       0.417397     -1.265952      1.069051
  H      -8.804094     -4.096801      5.379864
  H      -7.653853     -5.448613      5.528891
  H      -8.684556     -5.303016      4.085788
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  H      -6.806867     -2.120699      2.940177
  H      -8.416387     -2.297255      3.664759
  H      -6.198692     -3.183822      0.872720
  H      -6.930702     -4.242282     -1.247216
  H     -11.466473     -6.752442     -3.443917
  H     -12.464552     -8.986421     -3.051405
  H     -11.788577    -10.332054     -1.059537
  H     -10.078886     -9.423479      0.512528
  H      -9.046160     -7.211477      0.097022
  H     -10.866630     -4.820742      0.412938
  H     -10.117897     -3.790348      2.536840
  H      -5.263433     -6.284278      6.537119
  H      -5.086677     -4.519835      6.556344
  H      -4.726281     -5.455125      8.027721
  H      -2.837806     -6.591561      6.801377
  H      -2.519476     -4.574547      8.233117
  H      -2.667016     -3.535201      6.814214
  H      -0.738371     -6.767135      7.378643
  H       1.701175     -6.947347      7.084589
  H       2.970632     -5.438853      9.141777
  H       3.995764     -6.933940     10.831260
  H       5.958788     -8.351251     10.232478
  H       6.874816     -8.268269      7.911791
  H       5.814576     -6.809690      6.204849
  H       1.900835     -2.737458      6.185506
  H      -0.558177     -2.578299      6.414123
116
Coordinates from ORCA-job /scratch/magstr/orcajob__5655477-FzId/orca E -7483.442859046032
  N      -3.385106     -3.379396      2.080285
  C      -3.058871     -4.249403      0.953802
  C      -2.884350     -5.685408      1.431601
  N      -3.897912     -6.014595      2.473650
  C      -5.257725     -6.236362      1.879867
  C      -6.328554     -5.925462      2.914618
  N      -5.969848     -4.674443      3.603409
  Mo     -4.053556     -4.319507      3.737313
  N      -3.131932     -5.535547      5.048598
  C      -2.532304     -6.700329      4.404130
  C      -3.461286     -7.186729      3.295920
  H      -2.370908     -7.528309      5.118820
  H      -1.537109     -6.469068      3.977219
  H      -4.364108     -7.626217      3.742196
  H      -2.989037     -7.939588      2.639714
  H      -7.297053     -5.862804      2.390804
  H      -6.417206     -6.766216      3.633857
  H      -5.356509     -5.538093      1.038626
  H      -5.340530     -7.267151      1.491845
  H      -2.108920     -3.946996      0.474081
  H      -3.834573     -4.196427      0.156951
  H      -1.901530     -5.782358      1.911903
  H      -2.947859     -6.407902      0.596917
  C      -4.260786     -1.061616      2.133283
  C      -3.065406     -1.971747      1.848834
  C      -1.843617     -1.503175      2.688112
  C      -0.665589     -2.420755      2.561717
  C      -0.623406     -3.584299      3.340159
  C       0.439893     -4.481796      3.234620
  C       1.470055     -4.240962      2.319263
  S       2.773042     -5.440521      2.166487
  C       4.246415     -4.512250      2.509307
  C       5.463474     -5.088513      2.110653
  C       6.669062     -4.458658      2.418754
  C       6.676777     -3.242064      3.107728
  C       5.463646     -2.666068      3.492882
  C       4.252277     -3.296559      3.206569
  C       1.431462     -3.088538      1.518983
  C       0.378883     -2.184548      1.654365
  C      -8.167342     -4.757531      4.814835
  C      -7.072890     -3.898763      4.171196
  C      -7.654710     -2.856295      3.164293
  C      -8.119267     -3.425871      1.856609
  C      -7.225885     -3.531650      0.780347
  C      -7.607559     -4.126074     -0.422441
  C      -8.912867     -4.607549     -0.583814
  S      -9.394465     -5.263806     -2.163574
  C     -10.120650     -6.835733     -1.766100
  C     -11.061966     -7.352155     -2.670684
  C     -11.620099     -8.612645     -2.455243
  C     -11.263236     -9.362007     -1.330867
  C     -10.331881     -8.842061     -0.427422
  C      -9.753438     -7.590866     -0.643011
  C      -9.828865     -4.479449      0.471836
  C      -9.428326     -3.905445      1.675835
  C      -4.651255     -5.378625      6.994173
  C      -3.204192     -5.547822      6.513368
  C      -2.309497     -4.475768      7.169186
  C      -0.826213     -4.624680      6.934920
  C      -0.172410     -5.856017      7.113379
  C       1.202225     -5.985053      6.933782
  C       1.975747     -4.863341      6.598891
  S       3.714986     -4.966531      6.256970
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  C       3.883890     -6.020912      8.845947
  C       4.479600     -6.843527      9.801620
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  C       6.023291     -7.678093      8.142429
  C       5.419410     -6.875081      7.173278
  C       1.343002     -3.626531      6.429104
  C      -0.040244     -3.520564      6.582516
  H      -4.606514     -1.212572      3.170095
  H      -3.997516      0.001040      2.016764
  H      -5.098512     -1.290133      1.459867
  H      -2.784124     -1.851423      0.785162
  H      -2.164518     -1.467942      3.744411
  H      -1.577141     -0.477888      2.385322
  H      -1.422324     -3.751273      4.070923
  H       0.489863     -5.353001      3.889503
  H       5.461644     -6.030379      1.557818
  H       7.608355     -4.919170      2.106101
  H       7.620411     -2.746391      3.340619
  H       5.455695     -1.719911      4.037781
  H       3.312207     -2.848590      3.529198
  H       2.234874     -2.898592      0.805380
  H       0.363416     -1.282612      1.036614
  H      -8.882125     -4.122085      5.357771
  H      -7.727000     -5.468252      5.529072
  H      -8.733597     -5.331441      4.067058
  H      -6.621885     -3.288537      4.977307
  H      -6.856570     -2.126023      2.967658
  H      -8.479913     -2.320179      3.661514
  H      -6.201632     -3.174235      0.904616
  H      -6.888502     -4.220507     -1.238294
  H     -11.361376     -6.759577     -3.537548
  H     -12.350795     -9.003131     -3.166166
  H     -11.709515    -10.342398     -1.157588
  H     -10.043115     -9.418759      0.453720
  H      -9.019727     -7.197194      0.060910
  H     -10.853236     -4.833242      0.344556
  H     -10.150270     -3.812974      2.490768
  H      -5.280021     -6.193313      6.608851
  H      -5.072071     -4.430164      6.620275
  H      -4.716358     -5.367551      8.093273
  H      -2.853995     -6.535881      6.865623
  H      -2.498468     -4.489594      8.258123
  H      -2.639533     -3.484597      6.812177
  H      -0.750366     -6.740856      7.389112
  H       1.682319     -6.956186      7.063123
  H       3.057097     -5.365718      9.122864
  H       4.107716     -6.826959     10.828122
  H       6.018379     -8.308553     10.211994
  H       6.857074     -8.323730      7.860095
  H       5.770757     -6.897277      6.139533
  H       1.933944     -2.747737      6.163981
  H      -0.519963     -2.551276      6.427220
116
Coordinates from ORCA-job /scratch/magstr/orcajob__5655477-FzId/orca E -7483.444017573017
  N      -3.392559     -3.367987      2.131886
  C      -3.062410     -4.243192      1.008910
  C      -2.885836     -5.674927      1.498343
  N      -3.908584     -5.998730      2.533976
  C      -5.259640     -6.239458      1.926912
  C      -6.348614     -5.922795      2.942378
  N      -6.006499     -4.662464      3.626424
  Mo     -4.092301     -4.292165      3.778222
  N      -3.143379     -5.467093      5.101496
  C      -2.543564     -6.646419      4.480909
  C      -3.470664     -7.153373      3.378786
  H      -2.386951     -7.462068      5.210371
  H      -1.546378     -6.425192      4.053318
  H      -4.371874     -7.587602      3.833294
  H      -2.993028     -7.918480      2.740959
  H      -7.308456     -5.869946      2.402043
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  H      -5.354928     -5.553085      1.075583
  H      -5.332663     -7.275588      1.551601
  H      -2.113473     -3.941670      0.527369
  H      -3.838076     -4.196616      0.211995
  H      -1.906331     -5.761016      1.987148
  H      -2.936449     -6.402533      0.667589
  C      -4.280036     -1.055509      2.201688
  C      -3.086979     -1.959689      1.888233
  C      -1.846658     -1.482914      2.697843
  C      -0.671690     -2.401193      2.545043
  C      -0.602947     -3.554217      3.336986
  C       0.453934     -4.456091      3.200064
  C       1.447844     -4.228529      2.242674
  S       2.747251     -5.427820      2.051774
  C       4.220702     -4.514439      2.438769
  C       5.441738     -5.091652      2.053515
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  C       6.645976     -3.264041      3.096130
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  C       4.219493     -3.308265      3.153031
  C       1.382630     -3.085045      1.430506
  C       0.336997     -2.177545      1.595329
  C      -8.216633     -4.761955      4.814839
  C      -7.122843     -3.895739      4.180108
  C      -7.704613     -2.858438      3.166209
  C      -8.144615     -3.431449      1.851386
  C      -7.236173     -3.525034      0.786384
  C      -7.595681     -4.121593     -0.422761
  C      -8.893308     -4.617622     -0.600552
  S      -9.349558     -5.278489     -2.186985
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  C     -11.488038     -8.683644     -2.496850
  C     -11.110105     -9.429759     -1.377069
  C     -10.190560     -8.891351     -0.472030
  C      -9.645052     -7.624084     -0.681309
  C      -9.824776     -4.501958      0.443106
  C      -9.445964     -3.925282      1.653239
  C      -4.639200     -5.236739      7.056666
  C      -3.199577     -5.445581      6.567076
  C      -2.278783     -4.375769      7.190833
  C      -0.798991     -4.558958      6.951883
  C      -0.171415     -5.804564      7.122266
  C       1.198790     -5.963453      6.930201
  C       1.994173     -4.858061      6.593173
  S       3.727862     -5.002448      6.236303
  C       4.332953     -6.116131      7.480061
  C       3.841954     -6.134966      8.794520
  C       4.413659     -6.990720      9.736141
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  C       5.984346     -7.785690      8.082035
  C       5.404853     -6.949308      7.125893
  C       1.388857     -3.605812      6.434277
  C       0.008964     -3.470656      6.598320
  H      -4.601440     -1.209298      3.246101
  H      -4.024150      0.007946      2.078031
  H      -5.129756     -1.289582      1.545627
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  H      -2.144586     -1.447792      3.760533
  H      -1.589835     -0.458798      2.383718
  H      -1.375328     -3.712913      4.095375
  H       0.529541     -5.323095      3.858798
  H       5.444398     -6.026793      1.489293
  H       7.587410     -4.931382      2.087681
  H       7.587865     -2.776471      3.352082
  H       5.416334     -1.749666      4.027554
  H       3.276224     -2.860486      3.466499
  H       2.158512     -2.906144      0.684522
  H       0.297960     -1.283918      0.966589
  H      -8.943751     -4.128028      5.343003
  H      -7.778080     -5.461702      5.541139
  H      -8.766559     -5.348315      4.064519
  H      -6.688714     -3.279016      4.990511
  H      -6.912377     -2.118532      2.982116
  H      -8.543743     -2.335336      3.653566
  H      -6.217729     -3.156380      0.925093
  H      -6.866013     -4.206087     -1.230205
  H     -11.277434     -6.818198     -3.569676
  H     -12.209452     -9.089160     -3.208823
  H     -11.530935    -10.422223     -1.208878
  H      -9.885265     -9.465506      0.405171
  H      -8.920445     -7.215916      0.023630
  H     -10.843140     -4.867429      0.302073
  H     -10.179214     -3.842848      2.459125
  H      -5.288104     -6.042035      6.685317
  H      -5.039874     -4.282974      6.672880
  H      -4.695567     -5.210601      8.155768
  H      -2.865197     -6.431601      6.939640
  H      -2.463145     -4.356607      8.280225
  H      -2.589340     -3.388800      6.806043
  H      -0.765927     -6.678040      7.398793
  H       1.657539     -6.945705      7.050415
  H       3.013892     -5.482838      9.074974
  H       4.021965     -7.002940     10.755295
  H       5.934513     -8.478673     10.130759
  H       6.819199     -8.428712      7.796863
  H       5.775941     -6.941572      6.099212
  H       1.998536     -2.740420      6.167769
  H      -0.449665     -2.490023      6.450366
116
Coordinates from ORCA-job /scratch/magstr/orcajob__5655477-FzId/orca E -7483.445156893956
  N      -3.414866     -3.351199      2.184847
  C      -3.081506     -4.229356      1.064011
  C      -2.902275     -5.656895      1.562542
  N      -3.932117     -5.977353      2.592693
  C      -5.275441     -6.234115      1.975040
  C      -6.380130     -5.915170      2.973290
  N      -6.053424     -4.648516      3.655014
  Mo     -4.140527     -4.262361      3.821677
  N      -3.162174     -5.400267      5.152699
  C      -2.565126     -6.592285      4.551416
  C      -3.492986     -7.115873      3.457082
  H      -2.412941     -7.396618      5.294095
  H      -1.566007     -6.380922      4.122767
  H      -4.393900     -7.542743      3.918750
  H      -3.013701     -7.892015      2.833929
  H      -7.331552     -5.868428      2.417519
  H      -6.486473     -6.745487      3.701281
  H      -5.365844     -5.556762      1.115913
  H      -5.337832     -7.274319      1.609375
  H      -2.133596     -3.926965      0.581544
  H      -3.857897     -4.187032      0.268287
  H      -1.926383     -5.735022      2.059330
  H      -2.942639     -6.389136      0.735578
  C      -4.311822     -1.045295      2.282046
  C      -3.123884     -1.941905      1.931985
  C      -1.862853     -1.459663      2.707517
  C      -0.691211     -2.377426      2.527992
  C      -0.595071     -3.520766      3.330107
  C       0.452818     -4.427139      3.164885
  C       1.412330     -4.211254      2.170966
  S       2.707698     -5.409200      1.947909
  C       4.178041     -4.513486      2.385947
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  C       6.601926     -4.492401      2.408215
  C       6.593727     -3.287892      3.118293
  C       5.372129     -2.701928      3.457777
  C       4.166611     -3.309654      3.103806
  C       1.322151     -3.075636      1.350033
  C       0.283382     -2.165418      1.540622
  C      -8.277069     -4.761514      4.816892
  C      -7.182038     -3.889409      4.193095
  C      -7.756236     -2.860552      3.167065
  C      -8.159745     -3.442033      1.844812
  C      -7.224111     -3.534683      0.803862
  C      -7.549212     -4.138300     -0.411320
  C      -8.838764     -4.642854     -0.619283
  S      -9.252316     -5.312113     -2.213960
  C      -9.921513     -6.915262     -1.837284
  C     -10.820297     -7.467659     -2.763096
  C     -11.331290     -8.750202     -2.560686
  C     -10.968506     -9.486256     -1.429681
  C     -10.078209     -8.931050     -0.505846
  C      -9.547083     -7.656746     -0.707446
  C      -9.796832     -4.530084      0.400335
  C      -9.451931     -3.946571      1.617029
  C      -4.621087     -5.081024      7.120560
  C      -3.195315     -5.344786      6.617927
  C      -2.235129     -4.289062      7.206272
  C      -0.763004     -4.516433      6.955304
  C      -0.170448     -5.781189      7.107519
  C       1.191905     -5.978587      6.895896
  C       2.016003     -4.893802      6.561323
  S       3.738865     -5.087223      6.176619
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  C       4.440470     -7.052665      9.686256
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  C       5.936873     -7.927625      8.004453
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  C       1.446467     -3.622293      6.423560
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  H      -4.604332     -1.204401      3.334270
  H      -4.063804      0.019314      2.155060
  H      -5.176936     -1.281565      1.647458
  H      -2.900674     -1.815281      0.855403
  H      -2.135853     -1.423917      3.776414
  H      -1.615624     -0.436597      2.383085
  H      -1.341259     -3.672704      4.113034
  H       0.551084     -5.289746      3.826147
  H       5.414378     -6.034955      1.468849
  H       7.548961     -4.960029      2.132113
  H       7.532168     -2.810339      3.403466
  H       5.351451     -1.765929      4.019303
  H       3.218582     -2.853967      3.391204
  H       2.072229     -2.906392      0.576141
  H       0.222592     -1.278751      0.903990
  H      -9.017778     -4.129327      5.327811
  H      -7.843312     -5.450019      5.556556
  H      -8.809134     -5.360195      4.063664
  H      -6.765821     -3.265274      5.006950
  H      -6.968742     -2.111885      2.998782
  H      -8.611607     -2.347623      3.636293
  H      -6.211906     -3.159232      0.967520
  H      -6.799785     -4.221164     -1.200356
  H     -11.122877     -6.885820     -3.635928
  H     -12.029816     -9.169262     -3.287290
  H     -11.378552    -10.484066     -1.267485
  H      -9.784667     -9.497425      0.380199
  H      -8.845104     -7.235280      0.012155
  H     -10.808799     -4.902737      0.235300
  H     -10.205311     -3.866236      2.404203
  H      -5.301066     -5.868598      6.768238
  H      -4.993558     -4.118819      6.728438
  H      -4.662937     -5.037649      8.219480
  H      -2.885838     -6.332058      7.008825
  H      -2.407324     -4.240050      8.296631
  H      -2.520317     -3.303180      6.800136
  H      -0.786748     -6.640118      7.381122
  H       1.621543     -6.975915      6.997065
  H       3.081800     -5.501710      9.040250
  H       4.075410     -7.036860     10.715054
  H       5.913833     -8.592018     10.062523
  H       6.739420     -8.605397      7.707664
  H       5.709485     -7.101240      6.016240
  H       2.079305     -2.773275      6.158741
  H      -0.357799     -2.453947      6.470893
116
Coordinates from ORCA-job /scratch/magstr/orcajob__5655477-FzId/orca E -7483.446245063608
  N      -3.439364     -3.337660      2.227055
  C      -3.097844     -4.224320      1.114370
  C      -2.912850     -5.643885      1.630209
  N      -3.949283     -5.957910      2.656092
  C      -5.283576     -6.237232      2.028525
  C      -6.405028     -5.915562      3.006575
  N      -6.099260     -4.638519      3.679431
  Mo     -4.187921     -4.228092      3.861154
  N      -3.179305     -5.321626      5.207627
  C      -2.581963     -6.527154      4.631540
  C      -3.507897     -7.074240      3.547399
  H      -2.433534     -7.315538      5.392349
  H      -1.580388     -6.325511      4.203137
  H      -4.409851     -7.491108      4.016139
  H      -3.026332     -7.863839      2.942469
  H      -7.347645     -5.880485      2.434238
  H      -6.519380     -6.738581      3.741340
  H      -5.368536     -5.573065      1.158509
  H      -5.329765     -7.283518      1.677211
  H      -2.150621     -3.920330      0.632041
  H      -3.873787     -4.192164      0.318373
  H      -1.941327     -5.711204      2.136599
  H      -2.942102     -6.386543      0.812011
  C      -4.347244     -1.038608      2.341983
  C      -3.165106     -1.927755      1.957853
  C      -1.884189     -1.432915      2.694534
  C      -0.712440     -2.347006      2.499089
  C      -0.587643     -3.474725      3.319034
  C       0.454225     -4.383370      3.139984
  C       1.385052     -4.182887      2.114620
  S       2.679959     -5.378025      1.876752
  C       4.146021     -4.496442      2.357422
  C       5.376045     -5.097024      2.042735
  C       6.568936     -4.497021      2.444449
  C       6.553259     -3.289311      3.148584
  C       5.328013     -2.690664      3.451796
  C       4.126736     -3.288318      3.067339
  C       1.269188     -3.061957      1.276374
  C       0.233201     -2.151051      1.478960
  C      -8.334295     -4.774289      4.816595
  C      -7.242718     -3.890962      4.202909
  C      -7.816803     -2.870295      3.168499
  C      -8.189721     -3.456349      1.839346
  C      -7.236276     -3.533858      0.813178
  C      -7.533298     -4.141011     -0.407435
  C      -8.811987     -4.663911     -0.636684
  S      -9.190004     -5.337912     -2.237714
  C      -9.824889     -6.957273     -1.871452
  C     -10.693737     -7.532961     -2.811932
  C     -11.175566     -8.828051     -2.617099
  C     -10.813651     -9.553716     -1.479520
  C      -9.953286     -8.975157     -0.540953
  C      -9.451107     -7.688038     -0.734582
  C      -9.787817     -4.566495      0.367930
  C      -9.470681     -3.979517      1.590215
  C      -4.594568     -4.878879      7.182635
  C      -3.187692     -5.220384      6.670982
  C      -2.178016     -4.185446      7.215917
  C      -0.716248     -4.465869      6.953343
  C      -0.163605     -5.751114      7.092616
  C       1.189717     -5.992341      6.863938
  C       2.046878     -4.932932      6.527814
  S       3.758646     -5.180845      6.122507
  C       4.330969     -6.320151      7.358921
  C       3.885769     -6.295929      8.689095
  C       4.431639     -7.180397      9.618848
  C       5.436523     -8.078464      9.242895
  C       5.888363     -8.091595      7.921619
  C       5.333408     -7.225668      6.977599
  C       1.517390     -3.641551      6.406498
  C       0.151887     -3.424904      6.600500
  H      -4.609061     -1.197468      3.403085
  H      -4.108055      0.027030      2.207935
  H      -5.229415     -1.279005      1.732758
  H      -2.975967     -1.805345      0.873511
  H      -2.133242     -1.387355      3.768894
  H      -1.648621     -0.412595      2.352663
  H      -1.312948     -3.617756      4.122164
  H       0.572244     -5.236178      3.810319
  H       5.393250     -6.034916      1.483535
  H       7.519162     -4.974701      2.196538
  H       7.488486     -2.819388      3.456597
  H       5.300656     -1.751333      4.007389
  H       3.175465     -2.820814      3.324131
  H       1.996741     -2.905755      0.477917
  H       0.151300     -1.276011      0.828291
  H      -9.090132     -4.148771      5.313811
  H      -7.901871     -5.452470      5.566459
  H      -8.848567     -5.384796      4.060391
  H      -6.844621     -3.259323      5.020069
  H      -7.038923     -2.108219      3.014674
  H      -8.687463     -2.371481      3.625160
  H      -6.232825     -3.142414      0.993593
  H      -6.771181     -4.212760     -1.185513
  H     -10.995878     -6.959448     -3.690348
  H     -11.851106     -9.265643     -3.355004
  H     -11.201428    -10.561581     -1.323565
  H      -9.660547     -9.533396      0.350450
  H      -8.771872     -7.247793     -0.003626
  H     -10.791710     -4.953549      0.186324
  H     -10.237490     -3.911198      2.365728
  H      -5.316611     -5.642400      6.858891
  H      -4.926939     -3.907847      6.772641
  H      -4.620820     -4.805215      8.280799
  H      -2.914824     -6.209262      7.087865
  H      -2.335461     -4.101065      8.307210
  H      -2.431406     -3.200609      6.785402
  H      -0.804942     -6.591685      7.366376
  H       1.586441     -7.005337      6.951521
  H       3.113148     -5.587375      8.991102
  H       4.075652     -7.158472     10.650681
  H       5.862817     -8.764691      9.976360
  H       6.668453     -8.791805      7.615555
  H       5.668728     -7.250370      5.939125
  H       2.176225     -2.811309      6.144764
  H      -0.247559     -2.414596      6.478919
116
Coordinates from ORCA-job /scratch/magstr/orcajob__5655477-FzId/orca E -7483.447052479093
  N      -3.445928     -3.331735      2.277429
  C      -3.092465     -4.212223      1.162824
  C      -2.899832     -5.629145      1.678060
  N      -3.944782     -5.950757      2.693200
  C      -5.267530     -6.253676      2.049544
  C      -6.411155     -5.947518      3.007348
  N      -6.134057     -4.668223      3.689493
  Mo     -4.228215     -4.221564      3.892013
  N      -3.178192     -5.276576      5.236106
  C      -2.569941     -6.483722      4.675608
  C      -3.493482     -7.050446      3.599321
  H      -2.418693     -7.261598      5.445699
  H      -1.567695     -6.280783      4.248911
  H      -4.392263     -7.467542      4.074154
  H      -3.005297     -7.844862      3.005895
  H      -7.343602     -5.922746      2.416362
  H      -6.531084     -6.773708      3.736691
  H      -5.350349     -5.593899      1.176936
  H      -5.291970     -7.301441      1.700464
  H      -2.146118     -3.899560      0.686075
  H      -3.866204     -4.181939      0.365113
  H      -1.932717     -5.687719      2.194237
  H      -2.913613     -6.371836      0.859945
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  C      -3.186641     -1.919390      2.007394
  C      -1.880858     -1.423549      2.704245
  C      -0.712697     -2.337488      2.478460
  C      -0.556529     -3.454811      3.307533
  C       0.474438     -4.369031      3.101183
  C       1.368501     -4.180978      2.043127
  S       2.657398     -5.375449      1.773417
  C       4.118559     -4.518316      2.310354
  C       5.348207     -5.128672      2.021751
  C       6.534289     -4.544692      2.460493
  C       6.513606     -3.344896      3.179367
  C       5.289564     -2.737530      3.457816
  C       4.093651     -3.317718      3.033342
  C       1.227284     -3.066577      1.200673
  C       0.198105     -2.152855      1.426437
  C      -8.382026     -4.852800      4.800634
  C      -7.294896     -3.946026      4.211584
  C      -7.870226     -2.915079      3.188102
  C      -8.217681     -3.484414      1.845953
  C      -7.250040     -3.537148      0.833395
  C      -7.523845     -4.132359     -0.396680
  C      -8.793203     -4.666637     -0.649601
  S      -9.143302     -5.331455     -2.258792
  C      -9.781409     -6.950189     -1.904450
  C     -10.636221     -7.518797     -2.854737
  C     -11.122254     -8.810161     -2.665021
  C     -10.778153     -9.539665     -1.523515
  C      -9.931123     -8.968938     -0.575994
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  C      -9.783791     -4.591040      0.340842
  C      -9.489319     -4.017086      1.573112
  C      -4.558172     -4.749371      7.204267
  C      -3.166155     -5.146076      6.694263
  C      -2.126692     -4.128722      7.208402
  C      -0.675260     -4.437674      6.935246
  C      -0.146021     -5.731643      7.056265
  C       1.198121     -5.994125      6.815733
  C       2.070214     -4.950240      6.483698
  S       3.770051     -5.226298      6.070289
  C       4.326511     -6.347738      7.330126
  C       3.878229     -6.299141      8.656450
  C       4.412085     -7.169481      9.605835
  C       5.407927     -8.078217      9.252907
  C       5.862032     -8.116722      7.934781
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  C       1.564875     -3.650779      6.378844
  C       0.207983     -3.411419      6.586740
  H      -4.589366     -1.209304      3.505656
  H      -4.130963      0.028566      2.308665
  H      -5.259483     -1.277151      1.853478
  H      -3.036103     -1.789171      0.916856
  H      -2.100539     -1.377557      3.785344
  H      -1.656154     -0.403456      2.353742
  H      -1.251971     -3.592360      4.132040
  H       0.614687     -5.217281      3.773159
  H       5.370326     -6.061723      1.454049
  H       7.484143     -5.029204      2.231967
  H       7.444178     -2.888593      3.517815
  H       5.257764     -1.804477      4.024212
  H       3.142427     -2.843247      3.270546
  H       1.928839     -2.919424      0.378849
  H       0.094656     -1.284318      0.770814
  H      -9.152650     -4.244235      5.295276
  H      -7.949808     -5.532013      5.547968
  H      -8.878590     -5.462721      4.032723
  H      -6.915123     -3.320942      5.043288
  H      -7.101512     -2.137326      3.057933
  H      -8.753174     -2.437608      3.642038
  H      -6.253986     -3.136793      1.032876
  H      -6.751058     -4.185840     -1.163496
  H     -10.924954     -6.942266     -3.736156
  H     -11.787666     -9.241891     -3.409713
  H     -11.169741    -10.544391     -1.371699
  H      -9.652517     -9.530203      0.318623
  H      -8.757437     -7.250018     -0.024674
  H     -10.780507     -4.986772      0.140745
  H     -10.266702     -3.967304      2.338366
  H      -5.305824     -5.493425      6.896153
  H      -4.858550     -3.772035      6.780686
  H      -4.578251     -4.656556      8.300377
  H      -2.919579     -6.134320      7.129643
  H      -2.266091     -4.019759      8.296871
  H      -2.365757     -3.151312      6.761152
  H      -0.798445     -6.561949      7.325538
  H       1.575636     -7.012672      6.889181
  H       3.113164     -5.582002      8.940432
  H       4.054290     -7.127696     10.635015
  H       5.825131     -8.753299     10.001445
  H       6.634484     -8.825641      7.646762
  H       5.655359     -7.308651      5.935914
  H       2.236575     -2.831842      6.122271
  H      -0.172997     -2.394241      6.479629
116
Coordinates from ORCA-job /scratch/magstr/orcajob__5655477-FzId/orca E -7483.447737314283
  N      -3.481915     -3.282769      2.333129
  C      -3.123177     -4.165374      1.221834
  C      -2.920143     -5.575386      1.745834
  N      -3.965001     -5.897442      2.759628
  C      -5.279112     -6.229252      2.113206
  C      -6.433895     -5.937311      3.059228
  N      -6.183981     -4.651813      3.737378
  Mo     -4.284792     -4.160660      3.940858
  N      -3.189217     -5.171154      5.284403
  C      -2.571529     -6.380339      4.742549
  C      -3.498103     -6.974412      3.683901
  H      -2.412392     -7.142641      5.526531
  H      -1.570872     -6.176167      4.311147
  H      -4.391765     -7.388671      4.171380
  H      -3.007747     -7.775513      3.101653
  H      -7.360806     -5.928110      2.459424
  H      -6.550011     -6.762626      3.789524
  H      -5.366244     -5.578228      1.235133
  H      -5.281133     -7.280467      1.772982
  H      -2.179823     -3.847135      0.743753
  H      -3.899135     -4.142396      0.426252
  H      -1.954891     -5.623658      2.265979
  H      -2.925960     -6.325640      0.934891
  C      -4.390001     -0.994449      2.524751
  C      -3.231884     -1.872044      2.051122
  C      -1.897170     -1.373176      2.697181
  C      -0.734797     -2.288627      2.446707
  C      -0.547434     -3.389389      3.291883
  C       0.468242     -4.312930      3.064057
  C       1.323956     -4.148188      1.971022
  S       2.596760     -5.351377      1.675808
  C       4.059285     -4.534209      2.262800
  C       5.282351     -5.175990      2.015803
  C       6.468105     -4.623306      2.492031
  C       6.455113     -3.424530      3.209578
  C       5.238045     -2.786350      3.446691
  C       4.041623     -3.334152      2.982680
  C       1.159865     -3.046038      1.118903
  C       0.141327     -2.125271      1.362253
  C      -8.435546     -4.881561      4.834170
  C      -7.360873     -3.953410      4.256076
  C      -7.947146     -2.929936      3.231922
  C      -8.257077     -3.500280      1.880450
  C      -7.269964     -3.524006      0.886227
  C      -7.506733     -4.120599     -0.350952
  C      -8.757702     -4.687149     -0.631083
  S      -9.059699     -5.354072     -2.250442
  C      -9.629025     -7.011904     -1.926595
  C     -10.427646     -7.626017     -2.912446
  C     -10.853954     -8.950494     -2.751908
  C     -10.506692     -9.668653     -1.604173
  C      -9.716020     -9.052248     -0.620751
  C      -9.268944     -7.735091     -0.779500
  C      -9.768241     -4.640047      0.341032
  C      -9.510679     -4.063723      1.581176
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  C      -3.153336     -5.002888      6.735507
  C      -2.073567     -4.009155      7.209438
  C      -0.636292     -4.370499      6.922137
  C      -0.152581     -5.684359      7.029188
  C       1.177883     -5.995690      6.765332
  C       2.084621     -4.984195      6.422402
  S       3.767354     -5.330163      5.975146
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  C       3.878499     -6.368879      8.577332
  C       4.382572     -7.258533      9.526376
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  C       5.726039     -8.338113      7.818891
  C       5.212402     -7.464814      6.856798
  C       1.625982     -3.664733      6.334998
  C       0.280931     -3.375116      6.566347
  H      -4.582063     -1.164104      3.600000
  H      -4.165499      0.073620      2.391006
  H      -5.309330     -1.232273      1.970917
  H      -3.124340     -1.747082      0.953951
  H      -2.081987     -1.314852      3.784642
  H      -1.682679     -0.357283      2.329181
  H      -1.212187     -3.514669      4.140678
  H       0.627021     -5.150588      3.743873
  H       5.300064     -6.109808      1.452200
  H       7.412700     -5.132458      2.295658
  H       7.386021     -2.993513      3.578603
  H       5.211211     -1.853568      4.010968
  H       3.094735     -2.834808      3.187366
  H       1.834441     -2.916022      0.271936
  H       0.018585     -1.268431      0.695789
  H      -9.221883     -4.289253      5.323193
  H      -7.997275     -5.553508      5.583855
  H      -8.914954     -5.499745      4.062340
  H      -6.997963     -3.324584      5.092125
  H      -7.196531     -2.130641      3.119872
  H      -8.848651     -2.476787      3.674983
  H      -6.288370     -3.098377      1.105833
  H      -6.718542     -4.150295     -1.103028
  H     -10.719000     -7.059570     -3.799806
  H     -11.475184     -9.418095     -3.525323
  H     -10.851861    -10.699984     -1.475376
  H      -9.434773     -9.604242      0.279047
  H      -8.643104     -7.265307     -0.013990
  H     -10.751578     -5.059564      0.120182
  H     -10.303186     -4.036648      2.332277
  H      -5.302724     -5.262124      6.955939
  H      -4.789604     -3.561163      6.794580
  H      -4.537892     -4.415824      8.333254
  H      -2.939360     -5.988607      7.194151
  H      -2.193482     -3.867642      8.296105
  H      -2.287101     -3.036770      6.740906
  H      -0.831944     -6.492289      7.302367
  H       1.518160     -7.029407      6.824667
  H       3.166145     -5.593060      8.874966
  H       4.055252     -7.173134     10.569526
  H       5.704506     -8.934400      9.903458
  H       6.444731     -9.107673      7.515882
  H       5.518458     -7.552762      5.806380
  H       2.324956     -2.869596      6.073159
  H      -0.064594     -2.343332      6.469383
116
Coordinates from ORCA-job /scratch/magstr/orcajob__5655477-FzId/orca E -7483.445222119588
  N      -3.517205     -3.213234      2.307770
  C      -3.155410     -4.107510      1.208644
  C      -2.938396     -5.508410      1.752662
  N      -3.975077     -5.824162      2.774340
  C      -5.283933     -6.184861      2.137581
  C      -6.435932     -5.899276      3.085747
  N      -6.205139     -4.602429      3.744827
  Mo     -4.314543     -4.069170      3.927697
  N      -3.189594     -5.044742      5.280839
  C      -2.569362     -6.260169      4.756871
  C      -3.496119     -6.882111      3.714304
  H      -2.401989     -7.007521      5.557442
  H      -1.571805     -6.058100      4.315897
  H      -4.385223     -7.292831      4.213464
  H      -3.005826     -7.689496      3.140916
  H      -7.364692     -5.910862      2.488413
  H      -6.536419     -6.718488      3.827283
  H      -5.383078     -5.545982      1.249302
  H      -5.267959     -7.242922      1.812091
  H      -2.217608     -3.785759      0.720416
  H      -3.936701     -4.103242      0.417246
  H      -1.971308     -5.543972      2.269505
  H      -2.943685     -6.273525      0.954320
  C      -4.442982     -0.941544      2.491798
  C      -3.284458     -1.805161      2.006980
  C      -1.946171     -1.286393      2.627365
  C      -0.773790     -2.186907      2.378609
  C      -0.563548     -3.277276      3.239890
  C       0.457088     -4.191566      3.008425
  C       1.302289     -4.027231      1.902515
  S       2.589000     -5.215499      1.624140
  C       4.027616     -4.404341      2.321091
  C       5.276711     -5.072639      2.206475
  C       6.442156     -4.527806      2.784176
  C       6.384005     -3.310192      3.470068
  C       5.141152     -2.644399      3.571608
  C       3.964661     -3.184404      3.007252
  C       1.118473     -2.935272      1.038141
  C       0.091164     -2.024916      1.279198
  C      -8.456663     -4.848258      4.838289
  C      -7.392944     -3.914689      4.251685
  C      -7.989398     -2.921514      3.203636
  C      -8.269195     -3.527008      1.860677
  C      -7.263835     -3.561530      0.882897
  C      -7.465574     -4.201206     -0.342336
  C      -8.699738     -4.799355     -0.629291
  S      -8.956231     -5.528640     -2.231990
  C      -9.519318     -7.172638     -1.864014
  C     -10.313179     -7.807971     -2.827997
  C     -10.738579     -9.119359     -2.627896
  C     -10.394710     -9.804263     -1.463903
  C      -9.608475     -9.167549     -0.503919
  C      -9.162768     -7.863159     -0.701544
  C      -9.729388     -4.739100      0.323739
  C      -9.506713     -4.120807      1.553575
  C      -4.486348     -4.303422      7.231963
  C      -3.134712     -4.837353      6.730783
  C      -2.009108     -3.866535      7.167498
  C      -0.582877     -4.317336      6.880775
  C      -0.173599     -5.666438      7.007563
  C       1.146958     -6.063295      6.741676
  C       2.122621     -5.102459      6.382548
  S       3.795102     -5.555692      5.922965
  C       4.277815     -6.757254      7.143176
  C       3.878052     -6.683769      8.477273
  C       4.350164     -7.627753      9.390227
  C       5.238508     -8.638919      8.993594
  C       5.647271     -8.702695      7.668710
  C       5.164339     -7.774848      6.744110
  C       1.739195     -3.748238      6.282899
  C       0.401706     -3.373915      6.508952
  H      -4.614136     -1.108060      3.572756
  H      -4.232248      0.130107      2.348375
  H      -5.370987     -1.194518      1.955901
  H      -3.198142     -1.689878      0.907316
  H      -2.118549     -1.217245      3.714884
  H      -1.746362     -0.272505      2.245272
  H      -1.218203     -3.406180      4.104746
  H       0.626654     -5.019641      3.699493
  H       5.330823     -6.023153      1.669371
  H       7.406615     -5.059291      2.692430
  H       7.299115     -2.885531      3.918447
  H       5.077484     -1.694839      4.108161
  H       2.997065     -2.660848      3.104459
  H       1.785436     -2.804747      0.181674
  H      -0.047020     -1.177397      0.599148
  H      -9.256825     -4.260473      5.312962
  H      -8.011951     -5.503515      5.602198
  H      -8.921903     -5.485259      4.071254
  H      -7.040785     -3.268677      5.076857
  H      -7.253704     -2.113472      3.084558
  H      -8.905100     -2.472831      3.626211
  H      -6.294583     -3.112464      1.106528
  H      -6.660641     -4.241661     -1.079745
  H     -10.603585     -7.266864     -3.728530
  H     -11.357016     -9.602441     -3.383411
  H     -10.739591    -10.824990     -1.303623
  H      -9.330416     -9.693560      0.408559
  H      -8.541312     -7.376700      0.046807
  H     -10.700124     -5.184087      0.097181
  H     -10.313284     -4.087268      2.290640
  H      -5.296427     -5.004358      6.973793
  H      -4.710913     -3.327463      6.761822
  H      -4.489307     -4.143223      8.321566
  H      -2.958185     -5.821230      7.215009
  H      -2.127963     -3.680636      8.260916
  H      -2.177536     -2.886386      6.665608
  H      -0.906795     -6.435168      7.294923
  H       1.426956     -7.124743      6.814321
  H       3.196766     -5.888385      8.795220
  H       4.028696     -7.565668     10.424841
  H       5.607272     -9.372457      9.713678
  H       6.335427     -9.491682      7.345993
  H       5.464580     -7.839350      5.705841
  H       2.490155     -2.990636      6.013746
  H       0.114765     -2.317241      6.394682
116
Coordinates from ORCA-job /scratch/magstr/orcajob__5655477-FzId/orca E -7483.446063662293
  N      -3.535696     -3.239740      2.399664
  C      -3.170331     -4.134295      1.298385
  C      -2.965679     -5.539920      1.840376
  N      -4.015597     -5.852745      2.852468
  C      -5.315131     -6.211294      2.198907
  C      -6.482466     -5.920290      3.128972
  N      -6.256780     -4.624137      3.792764
  Mo     -4.365218     -4.097822      4.002311
  N      -3.247521     -5.060126      5.360639
  C      -2.632669     -6.288054      4.849141
  C      -3.554532     -6.908469      3.803565
  H      -2.480169     -7.032544      5.654864
  H      -1.629072     -6.101774      4.413103
  H      -4.450227     -7.306061      4.301000
  H      -3.067126     -7.726791      3.241815
  H      -7.398889     -5.926028      2.512927
  H      -6.603039     -6.740222      3.868423
  H      -5.400313     -5.572723      1.307764
  H      -5.297462     -7.268250      1.874144
  H      -2.229011     -3.816000      0.815378
  H      -3.947099     -4.123535      0.503115
  H      -2.002544     -5.582776      2.363650
  H      -2.967305     -6.301234      1.038935
  C      -4.444813     -0.963232      2.623567
  C      -3.302066     -1.829699      2.107033
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  C       3.961793     -3.320462      2.929302
  C       1.049110     -3.017986      1.057462
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  H       5.129684     -1.844790      3.945352
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  H       1.696425     -2.900017      0.183477
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  H      -9.349508     -4.251556      5.276138
  H      -8.125751     -5.509329      5.600661
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  H      -8.935253     -2.469739      3.597656
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  H      -6.504022     -4.216464     -1.048024
  H     -10.346787     -7.233862     -3.874244
  H     -11.127982     -9.560150     -3.549666
  H     -10.609910    -10.763668     -1.426811
  H      -9.269684     -9.625123      0.350508
  H      -8.453603     -7.316751      0.011652
  H     -10.608837     -5.136698     -0.037396
  H     -10.306556     -4.057398      2.185018
  H      -5.345967     -4.917847      7.069235
  H      -4.706196     -3.261615      6.811532
  H      -4.505763     -4.042241      8.393360
  H      -3.025089     -5.795217      7.320245
  H      -2.131911     -3.654514      8.317987
  H      -2.204626     -2.882447      6.712535
  H      -0.901417     -6.405429      7.350298
  H       1.424173     -7.060902      6.849579
  H       3.195651     -5.859523      8.810111
  H       4.097848     -7.521397     10.413946
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  H       5.474389     -7.668400      5.699067
  H       2.421448     -2.940302      6.041347
  H       0.055817     -2.299697      6.445770
116
Coordinates from ORCA-job /scratch/magstr/orcajob__5655477-FzId/orca E -7483.443625549422
  N      -3.494739     -3.288362      2.365955
  C      -3.141835     -4.158850      1.240494
  C      -2.931383     -5.574398      1.747426
  N      -3.969974     -5.908164      2.763350
  C      -5.275377     -6.250411      2.120035
  C      -6.434680     -5.981652      3.065972
  N      -6.198142     -4.705606      3.755499
  Mo     -4.303738     -4.184473      3.952182
  N      -3.179733     -5.173562      5.271631
  C      -2.567116     -6.383550      4.733541
  C      -3.499887     -6.977098      3.686457
  H      -2.411115     -7.141914      5.515569
  H      -1.567418     -6.189446      4.297538
  H      -4.389971     -7.382723      4.185545
  H      -3.017717     -7.784118      3.106242
  H      -7.355671     -5.972030      2.462912
  H      -6.550070     -6.816559      3.784030
  H      -5.367569     -5.594156      1.250115
  H      -5.264804     -7.294482      1.772908
  H      -2.206949     -3.830680      0.753662
  H      -3.928194     -4.129999      0.455742
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  H      -2.942834     -6.313974      0.930465
  C      -4.402455     -1.010932      2.653713
  C      -3.264335     -1.872293      2.101921
  C      -1.915173     -1.386775      2.708993
  C      -0.761386     -2.301027      2.410607
  C      -0.536428     -3.407855      3.227183
  C       0.470075     -4.333819      2.949508
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  S       2.557880     -5.345560      1.476923
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  C       5.110756     -2.844834      3.485996
  C       3.940367     -3.379832      2.941237
  C       1.080440     -3.046508      1.010786
  C       0.068941     -2.128486      1.303894
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  C      -0.086497     -5.685919      6.993069
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  H      -2.065206     -1.341880      3.801214
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  H      -9.248438     -4.364296      5.313068
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  H      -8.869051     -2.542474      3.693129
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  H      -6.669435     -4.115944     -1.070224
  H     -10.671371     -6.984547     -3.771915
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  H     -10.790672    -10.626584     -1.449281
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  H      -8.538324     -7.256339     -0.036661
  H     -10.702782     -5.055500      0.089288
  H     -10.288812     -4.065586      2.311091
  H      -5.258523     -5.094713      6.950811
  H      -4.645829     -3.434946      6.724872
  H      -4.436398     -4.244209      8.290843
  H      -2.939785     -5.945510      7.198599
  H      -2.080993     -3.837304      8.223214
  H      -2.185486     -3.054576      6.658199
  H      -0.760161     -6.480901      7.275284
  H       1.563965     -7.017151      6.811777
  H       3.147980     -5.528748      8.868552
  H       3.983576     -7.061785     10.631357
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  H       5.499961     -7.614891      5.837702
  H       2.377169     -2.911778      6.025168
  H       0.013868     -2.383849      6.410121
116
Coordinates from ORCA-job /scratch/magstr/orcajob__5655477-FzId/orca E -7483.447134442085
  N      -3.538862     -3.199887      2.347726
  C      -3.192106     -4.085800      1.234784
  C      -2.973504     -5.492112      1.763012
  N      -4.004826     -5.814063      2.788961
  C      -5.312494     -6.174837      2.155975
  C      -6.463005     -5.901643      3.110484
  N      -6.231760     -4.614192      3.781937
  Mo     -4.341977     -4.070146      3.953081
  N      -3.205756     -5.041742      5.284884
  C      -2.592641     -6.259205      4.763817
  C      -3.525329     -6.872305      3.724933
  H      -2.432400     -7.007058      5.561362
  H      -1.594971     -6.067708      4.323682
  H      -4.413100     -7.276042      4.231004
  H      -3.043611     -7.684017      3.150853
  H      -7.392165     -5.908175      2.515968
  H      -6.561470     -6.729334      3.841325
  H      -5.416847     -5.530527      1.274776
  H      -5.294777     -7.227942      1.823236
  H      -2.261145     -3.762175      0.736346
  H      -3.983680     -4.072846      0.454020
  H      -2.000863     -5.535696      2.267900
  H      -2.988565     -6.247522      0.957599
  C      -4.436697     -0.922925      2.617150
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  C      -1.938104     -1.296038      2.637558
  C      -0.787648     -2.216023      2.349679
  C      -0.559437     -3.301827      3.207068
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  C       1.259063     -4.074731      1.817979
  S       2.540161     -5.264353      1.510605
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  C       5.116893     -2.767950      3.485526
  C       3.937483     -3.283978      2.923310
  C       1.050627     -2.992060      0.949213
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  C      -7.416798     -3.933694      4.302776
  C      -8.029924     -2.925505      3.279610
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  C      -7.532746     -4.083402     -0.293134
  C      -8.750420     -4.706998     -0.574450
  S      -9.015771     -5.392175     -2.187604
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  C     -10.490134     -9.162979     -2.699867
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  C      -9.336425     -9.165883     -0.589587
  C      -9.010194     -7.800021     -0.737720
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  C      -1.966756     -3.877026      7.138737
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  S       3.786403     -5.576620      5.901189
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  H      -4.559533     -1.115134      3.703263
  H      -4.221928      0.148446      2.493946
  H      -5.392111     -1.152123      2.115412
  H      -3.267833     -1.655253      0.956609
  H      -2.071334     -1.225160      3.733146
  H      -1.735621     -0.284416      2.252639
  H      -1.194358     -3.420914      4.086120
  H       0.634857     -5.050877      3.639403
  H       5.251691     -6.109844      1.529329
  H       7.332946     -5.189570      2.543026
  H       7.260510     -3.039211      3.806673
  H       5.068349     -1.829607      4.038050
  H       2.984330     -2.752671      3.040622
  H       1.689351     -2.873384      0.070727
  H      -0.119069     -1.231232      0.537286
  H      -9.272738     -4.299223      5.366470
  H      -8.029725     -5.543333      5.630595
  H      -8.943234     -5.501960      4.107291
  H      -7.059529     -3.299327      5.135096
  H      -7.309584     -2.100437      3.175697
  H      -8.948319     -2.505943      3.715944
  H      -6.366823     -3.009881      1.158170
  H      -6.746515     -4.077381     -1.039902
  H     -10.530589     -7.246171     -3.726488
  H     -11.070085     -9.687755     -3.470320
  H     -10.323279    -10.926197     -1.448408
  H      -9.000505     -9.697070      0.297213
  H      -8.422735     -7.273533      0.021781
  H     -10.719282     -5.169761      0.169184
  H     -10.324291     -4.124741      2.372737
  H      -5.279077     -4.890421      6.974624
  H      -4.632052     -3.244364      6.722497
  H      -4.435833     -4.032886      8.297563
  H      -2.980955     -5.789777      7.224714
  H      -2.063410     -3.686487      8.218381
  H      -2.133635     -2.911110      6.639661
  H      -0.879533     -6.436252      7.272769
  H       1.435903     -7.127729      6.791372
  H       3.072699     -5.884451      8.760205
  H       3.869046     -7.494618     10.470686
  H       5.520543     -9.247479      9.862352
  H       6.354164     -9.380552      7.517803
  H       5.518294     -7.798494      5.789624
  H       2.497727     -3.023827      5.974232
  H       0.141063     -2.346858      6.364124
116
Coordinates from ORCA-job /scratch/magstr/orcajob__5655477-FzId/orca E -7483.445391456453
  N      -3.535667     -3.203618      2.369406
  C      -3.158896     -4.105881      1.280505
  C      -2.935962     -5.503010      1.838984
  N      -3.984430     -5.818055      2.852738
  C      -5.278915     -6.205169      2.200274
  C      -6.450481     -5.921771      3.130973
  N      -6.244112     -4.616626      3.784903
  Mo     -4.362348     -4.051145      3.980784
  N      -3.237896     -4.990950      5.351895
  C      -2.602865     -6.215904      4.862278
  C      -3.510135     -6.859972      3.817238
  H      -2.446375     -6.949722      5.680399
  H      -1.599433     -6.023170      4.432414
  H      -4.402106     -7.264797      4.315046
  H      -3.010789     -7.677782      3.265094
  H      -7.369800     -5.947887      2.515400
  H      -6.555966     -6.737991      3.877540
  H      -5.377059     -5.577323      1.301326
  H      -5.242698     -7.267843      1.885144
  H      -2.222985     -3.781170      0.792785
  H      -3.935470     -4.116688      0.484649
  H      -1.970798     -5.529253      2.363464
  H      -2.928959     -6.274259      1.044910
  C      -4.465523     -0.942068      2.586803
  C      -3.316502     -1.793592      2.065940
  C      -1.973676     -1.272108      2.661001
  C      -0.811387     -2.180225      2.404497
  C      -0.578861     -3.257460      3.281938
  C       0.441500     -4.170678      3.041955
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  S       2.544122     -5.210645      1.610764
  C       3.987966     -4.424578      2.281734
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  C       6.378805     -4.571503      2.654664
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  C       5.139434     -2.676128      3.485648
  C       3.958719     -3.204454      2.966770
  C       1.044048     -2.948470      1.023570
  C       0.022125     -2.035948      1.277444
  C      -8.528329     -4.859755      4.820903
  C      -7.448627     -3.929010      4.258384
  C      -8.015754     -2.941046      3.181810
  C      -8.237440     -3.551456      1.824237
  C      -7.184524     -3.583374      0.883972
  C      -7.324545     -4.236269     -0.352274
  C      -8.546631     -4.845308     -0.689563
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  C      -9.501439     -9.133101     -0.461924
  C      -9.021514     -7.864393     -0.693693
  C      -9.624221     -4.781603      0.221179
  C      -9.461569     -4.154579      1.463732
  C      -4.496459     -4.127030      7.269890
  C      -3.169163     -4.731858      6.795385
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  C      -0.216203     -5.620295      7.036531
  C       1.092356     -6.044860      6.747434
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  H      -4.605188     -1.128348      3.667292
  H      -4.266002      0.134541      2.456421
  H      -5.401979     -1.192164      2.071004
  H      -3.259072     -1.669706      0.967750
  H      -2.125842     -1.188169      3.748781
  H      -1.776982     -0.262325      2.265373
  H      -1.219838     -3.378641      4.159975
  H       0.627095     -4.989332      3.743848
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  H       7.320289     -5.111734      2.526713
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  H       5.101959     -1.725260      4.019217
  H       3.015926     -2.670457      3.094548
  H       1.686807     -2.831227      0.144860
  H      -0.138460     -1.202038      0.582683
  H      -9.345506     -4.269720      5.269662
  H      -8.104100     -5.511330      5.603348
  H      -8.969056     -5.502357      4.040697
  H      -7.118065     -3.276670      5.088284
  H      -7.279481     -2.128394      3.090038
  H      -8.954412     -2.498193      3.566718
  H      -6.224647     -3.124971      1.145555
  H      -6.480175     -4.276429     -1.057304
  H     -10.352501     -7.344957     -3.816611
  H     -11.168466     -9.618133     -3.408172
  H     -10.647064    -10.763976     -1.244330
  H      -9.265524     -9.627482      0.488803
  H      -8.415584     -7.371300      0.065513
  H     -10.584900     -5.234690     -0.046536
  H     -10.304947     -4.121827      2.167421
  H      -5.331450     -4.805091      7.039192
  H      -4.678108     -3.163533      6.757527
  H      -4.494594     -3.918979      8.351592
  H      -3.032770     -5.702671      7.318803
  H      -2.111990     -3.579178      8.292910
  H      -2.172938     -2.813578      6.690008
  H      -0.958917     -6.372515      7.337845
  H       1.353346     -7.112077      6.814171
  H       3.198822     -5.939934      8.763769
  H       4.049912     -7.652138     10.347748
  H       5.585151     -9.479226      9.557766
  H       6.255282     -9.583518      7.156672
  H       5.367339     -7.894207      5.562553
  H       2.479715     -2.997655      6.002982
  H       0.125649     -2.277570      6.419989
116
Coordinates from ORCA-job /scratch/magstr/orcajob__5655477-FzId/orca E -7483.447126734635
  N      -3.556018     -3.208707      2.395736
  C      -3.204891     -4.087714      1.276835
  C      -3.002506     -5.504594      1.792115
  N      -4.046078     -5.830715      2.806629
  C      -5.346928     -6.178253      2.159527
  C      -6.507046     -5.903346      3.103054
  N      -6.273192     -4.624235      3.787734
  Mo     -4.380874     -4.095651      3.980295
  N      -3.263353     -5.072819      5.314164
  C      -2.656651     -6.295726      4.789578
  C      -3.586126     -6.896643      3.741695
  H      -2.510334     -7.049361      5.583722
  H      -1.651365     -6.114448      4.352893
  H      -4.480459     -7.294166      4.241276
  H      -3.106294     -7.711711      3.170027
  H      -7.425540     -5.894972      2.494750
  H      -6.627239     -6.737447      3.825573
  H      -5.438444     -5.524496      1.283171
  H      -5.334298     -7.226099      1.816754
  H      -2.268766     -3.765766      0.786778
  H      -3.991229     -4.062439      0.491240
  H      -2.033757     -5.562151      2.301473
  H      -3.016932     -6.248387      0.976597
  C      -4.442879     -0.935326      2.704231
  C      -3.318849     -1.794589      2.133443
  C      -1.963515     -1.315516      2.728391
  C      -0.823524     -2.241838      2.426153
  C      -0.601806     -3.347082      3.250702
  C       0.395687     -4.281475      2.960448
  C       1.199064     -4.120259      1.827866
  S       2.454201     -5.330371      1.440790
  C       3.907354     -4.590466      2.157966
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  C       6.274361     -4.757651      2.503632
  C       6.271100     -3.565012      3.244210
  C       5.080983     -2.891610      3.433857
  C       3.900223     -3.394619      2.897022
  C       1.000825     -3.009997      1.002507
  C       0.000342     -2.080711      1.307190
  C      -8.545090     -4.871024      4.846223
  C      -7.461450     -3.938525      4.294167
  C      -8.026364     -2.913727      3.251395
  C      -8.267802     -3.486101      1.886994
  C      -7.231142     -3.491702      0.935182
  C      -7.391564     -4.101199     -0.312999
  C      -8.615090     -4.698187     -0.646094
  S      -8.837049     -5.391370     -2.267134
  C      -9.279045     -7.083922     -1.914800
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  C     -10.381079     -9.101591     -2.656191
  C      -9.970460     -9.776681     -1.513928
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  C      -8.854168     -7.763732     -0.775895
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  C      -9.493884     -4.075999      1.530725
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  C      -2.004192     -3.898610      7.165950
  C      -0.595045     -4.350497      6.871623
  C      -0.176680     -5.679955      7.010069
  C       1.132909     -6.060101      6.739627
  C       2.082923     -5.102995      6.362304
  S       3.736668     -5.531968      5.897801
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  H      -4.570694     -1.152827      3.777005
  H      -4.225794      0.137686      2.610329
  H      -5.386486     -1.147739      2.193236
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  H      -2.102367     -1.259022      3.819100
  H      -1.755509     -0.299532      2.360607
  H      -1.234796     -3.474593      4.127232
  H       0.572348     -5.129037      3.615942
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  H       5.061745     -1.960466      4.011727
  H       2.973939     -2.861842      3.052192
  H       1.636640     -2.879764      0.128783
  H      -0.150687     -1.220438      0.657680
  H      -9.344850     -4.284251      5.318993
  H      -8.122543     -5.547195      5.604318
  H      -9.002124     -5.485564      4.058963
  H      -7.116006     -3.311631      5.136438
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  H      -8.952269     -2.473743      3.656896
  H      -6.269968     -3.042674      1.195630
  H      -6.562795     -4.117272     -1.030093
  H     -10.389559     -7.226593     -3.738341
  H     -10.981339     -9.618139     -3.391057
  H     -10.245185    -10.820972     -1.354383
  H      -8.876693     -9.618731      0.314306
  H      -8.250684     -7.243472     -0.047879
  H     -10.637295     -5.106540      0.013657
  H     -10.324741     -4.062603      2.243847
  H      -5.337801     -4.856097      7.020765
  H      -4.646760     -3.229662      6.734256
  H      -4.462798     -3.990626      8.327463
  H      -3.046924     -5.803093      7.274844
  H      -2.089778     -3.697647      8.256138
  H      -2.173123     -2.928733      6.657062
  H      -0.889734     -6.442356      7.317473
  H       1.422709     -7.102998      6.823701
  H       3.261983     -5.710528      8.814143
  H       4.169653     -7.288705     10.489297
  H       5.718780     -9.113135      9.800975
  H       6.344979     -9.349877      7.410303
  H       5.399726     -7.794442      5.728634
  H       2.424064     -3.014688      5.973792
  H       0.075326     -2.366585      6.382372
116
Coordinates from ORCA-job /scratch/magstr/orcajob__5655477-FzId/orca E -7483.445987950356
  N      -3.540618     -3.233327      2.349015
  C      -3.200402     -4.111029      1.225835
  C      -2.975530     -5.521727      1.742190
  N      -3.999712     -5.854851      2.773351
  C      -5.309828     -6.216628      2.147200
  C      -6.456575     -5.952527      3.107672
  N      -6.223036     -4.669506      3.786831
  Mo     -4.332482     -4.119288      3.947358
  N      -3.187176     -5.091528      5.266735
  C      -2.576252     -6.307491      4.740710
  C      -3.514255     -6.915127      3.704052
  H      -2.414847     -7.057056      5.533223
  H      -1.580037     -6.116839      4.297949
  H      -4.399561     -7.319994      4.213193
  H      -3.035691     -7.724974      3.126090
  H      -7.386097     -5.954389      2.516947
  H      -6.554560     -6.785527      3.831120
  H      -5.420909     -5.567395      1.272632
  H      -5.291544     -7.265617      1.807368
  H      -2.274794     -3.782317      0.721409
  H      -3.998430     -4.094237      0.452318
  H      -1.999496     -5.568950      2.238101
  H      -2.996353     -6.268520      0.930617
  C      -4.432776     -0.959491      2.676417
  C      -3.313832     -1.817650      2.079298
  C      -1.943528     -1.332189      2.648626
  C      -0.792746     -2.246450      2.342357
  C      -0.550708     -3.342803      3.177036
  C       0.460913     -4.258366      2.905331
  C       1.260932     -4.085961      1.779940
  S       2.549680     -5.260665      1.442928
  C       3.971916     -4.499227      2.200945
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  C       6.360012     -4.662660      2.683120
  C       6.305099     -3.459926      3.391012
  C       5.077201     -2.781064      3.495747
  C       3.912598     -3.293636      2.909560
  C       1.038906     -2.991547      0.932238
  C       0.021902     -2.081916      1.217653
  C      -8.469722     -4.935311      4.878139
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  C      -8.012492     -2.968422      3.293371
  C      -8.291567     -3.522871      1.934666
  C      -7.296715     -3.509054      0.957512
  C      -7.499586     -4.099975     -0.279507
  C      -8.723638     -4.696623     -0.579681
  S      -8.967080     -5.371034     -2.201545
  C      -9.478354     -7.047199     -1.894760
  C     -10.190122     -7.707069     -2.934988
  C     -10.567908     -9.049125     -2.793352
  C     -10.261120     -9.738271     -1.607823
  C      -9.557831     -9.074963     -0.567034
  C      -9.155211     -7.741105     -0.709358
  C      -9.745765     -4.681939      0.372417
  C      -9.521277     -4.112207      1.614021
  C      -4.386183     -4.218236      7.193040
  C      -3.079636     -4.848674      6.701335
  C      -1.909689     -3.923089      7.099744
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  C      -0.080192     -5.688205      6.961918
  C       1.226332     -6.060395      6.708979
  C       2.169769     -5.104045      6.339508
  S       3.825664     -5.526664      5.915287
  C       4.272953     -6.654908      7.212925
  C       3.808676     -6.536963      8.534651
  C       4.251017     -7.418567      9.519687
  C       5.173915     -8.407731      9.211549
  C       5.646411     -8.516516      7.898173
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  C       1.775820     -3.777224      6.215002
  C       0.454258     -3.426895      6.434930
  H      -4.533782     -1.177190      3.759104
  H      -4.218603      0.113143      2.575880
  H      -5.397161     -1.172348      2.188817
  H      -3.294994     -1.661510      0.980030
  H      -2.067514     -1.273081      3.745399
  H      -1.746328     -0.314765      2.273438
  H      -1.179289     -3.472865      4.053062
  H       0.657289     -5.093846      3.577935
  H       5.255923     -6.121505      1.537487
  H       7.312833     -5.204980      2.590962
  H       7.210644     -3.056192      3.855826
  H       5.016894     -1.842882      4.047888
  H       2.957855     -2.758218      3.006102
  H       1.671211     -2.855677      0.059607
  H      -0.146373     -1.230492      0.555033
  H      -9.263868     -4.358749      5.367564
  H      -8.027819     -5.608946      5.622564
  H      -8.936284     -5.550552      4.099719
  H      -7.050404     -3.361877      5.147571
  H      -7.285026     -2.148713      3.199555
  H      -8.927697     -2.546945      3.729525
  H      -6.333376     -3.059934      1.189292
  H      -6.705293     -4.104853     -1.016991
  H     -10.450053     -7.164625     -3.851817
  H     -11.119927     -9.554208     -3.611847
  H     -10.570567    -10.783427     -1.493150
  H      -9.309237     -9.603653      0.363465
  H      -8.595156     -7.234777      0.099590
  H     -10.710083     -5.124631      0.136265
  H     -10.320505     -4.112316      2.351036
  H      -5.238769     -4.875723      6.976429
  H      -4.556054     -3.251287      6.681656
  H      -4.359281     -4.009559      8.272804
  H      -2.953590     -5.818697      7.218322
  H      -1.992734     -3.724280      8.178669
  H      -2.082037     -2.963795      6.595022
  H      -0.788814     -6.450610      7.267637
  H       1.520630     -7.098130      6.804466
  H       3.100927     -5.758063      8.784626
  H       3.878818     -7.321506     10.543643
  H       5.521229     -9.091479      9.988043
  H       6.361889     -9.287491      7.644322
  H       5.543464     -7.755898      5.865795
  H       2.506620     -3.023685      5.936930
  H       0.157084     -2.389097      6.313728
116
Coordinates from ORCA-job /scratch/magstr/orcajob__5655477-FzId/orca E -7483.446618505072
  N      -3.551872     -3.174840      2.363932
  C      -3.187522     -4.068512      1.264347
  C      -2.962982     -5.469278      1.808735
  N      -4.004989     -5.790971      2.826250
  C      -5.303033     -6.173887      2.177650
  C      -6.470247     -5.901242      3.117488
  N      -6.258407     -4.604383      3.786647
  Mo     -4.375650     -4.034992      3.968591
  N      -3.243973     -4.983252      5.320907
  C      -2.614567     -6.206157      4.828516
  C      -3.527027     -6.838305      3.782015
  H      -2.460565     -6.943403      5.640971
  H      -1.613832     -6.015983      4.401578
  H      -4.418280     -7.242495      4.280695
  H      -3.032845     -7.654378      3.223840
  H      -7.394339     -5.921908      2.506503
  H      -6.570444     -6.725617      3.853065
  H      -5.407114     -5.539214      1.286827
  H      -5.267900     -7.232438      1.852835
  H      -2.255248     -3.743504      0.771299
  H      -3.970311     -4.071116      0.475152
  H      -1.993625     -5.502599      2.324963
  H      -2.964042     -6.231857      1.007639
  C      -4.454488     -0.905198      2.638178
  C      -3.325113     -1.764438      2.071501
  C      -1.958833     -1.261571      2.641330
  C      -0.804069     -2.177361      2.364596
  C      -0.564406     -3.252842      3.241306
  C       0.452802     -4.164783      2.996354
  C       1.255660     -4.019719      1.855140
  S       2.540284     -5.205596      1.560918
  C       3.981769     -4.457011      2.271036
  C       5.201521     -5.167223      2.150753
  C       6.375283     -4.661594      2.704617
  C       6.354704     -3.445805      3.378468
  C       5.140962     -2.740409      3.493285
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  C       1.032052     -2.952057      0.964443
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  C      -8.523244     -4.872938      4.844614
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  C      -8.061209     -2.921839      3.247957
  C      -8.316064     -3.500627      1.889496
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  C      -7.491632     -4.105660     -0.314932
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  H      -4.244722      0.169537      2.522161
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  H      -2.087951     -1.178135      3.735915
  H      -1.759739     -0.252379      2.244545
  H      -1.197710     -3.371062      4.122592
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  H       1.664803     -2.839289      0.076824
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  H      -8.974069     -5.500575      4.061057
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  H      -8.991920     -2.507328      3.669206
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  H      -6.688970     -4.108960     -1.047704
  H     -10.472806     -7.344883     -3.652943
  H     -11.009487     -9.757451     -3.306193
  H     -10.182777    -10.964213     -1.290168
  H      -8.781522     -9.734261      0.354505
  H      -8.211744     -7.334000     -0.006423
  H     -10.684296     -5.209624      0.100232
  H     -10.338910     -4.131716      2.302425
  H      -5.314933     -4.737375      7.008841
  H      -4.625459     -3.114917      6.704508
  H      -4.451277     -3.858475      8.303511
  H      -3.042072     -5.688683      7.282606
  H      -2.065046     -3.603080      8.230126
  H      -2.129653     -2.837849      6.650209
  H      -0.945434     -6.394330      7.283029
  H       1.355123     -7.148999      6.756860
  H       3.149855     -5.897717      8.720443
  H       3.942957     -7.561670     10.387187
  H       5.460858     -9.435446      9.669954
  H       6.163975     -9.632666      7.258223
  H       5.332024     -7.994881      5.573419
  H       2.503773     -3.048139      5.947382
  H       0.161060     -2.311350      6.373395
116
Coordinates from ORCA-job /scratch/magstr/orcajob__5655477-FzId/orca E -7483.445195901653
  N      -3.567933     -3.167354      2.392191
  C      -3.202822     -4.054851      1.287204
  C      -2.981824     -5.462900      1.821610
  N      -4.024572     -5.790970      2.835831
  C      -5.318879     -6.167176      2.187889
  C      -6.484477     -5.896591      3.128125
  N      -6.272330     -4.605617      3.799246
  Mo     -4.388912     -4.041824      3.985701
  N      -3.263687     -4.991398      5.338582
  C      -2.637961     -6.213844      4.834848
  C      -3.552413     -6.840996      3.786395
  H      -2.487718     -6.956694      5.642510
  H      -1.631198     -6.025249      4.403229
  H      -4.444058     -7.246254      4.284599
  H      -3.058157     -7.656020      3.225764
  H      -7.403657     -5.907882      2.517971
  H      -6.592787     -6.724779      3.860849
  H      -5.420304     -5.525257      1.301084
  H      -5.288000     -7.221800      1.857358
  H      -2.269783     -3.726528      0.795220
  H      -3.987353     -4.051618      0.498896
  H      -2.013275     -5.501948      2.336127
  H      -2.984067     -6.217890      1.013814
  C      -4.474492     -0.908805      2.689264
  C      -3.344747     -1.754085      2.117918
  C      -1.987816     -1.258187      2.700298
  C      -0.845362     -2.181745      2.403179
  C      -0.612540     -3.276935      3.247173
  C       0.390343     -4.205915      2.956125
  C       1.185495     -4.052626      1.804767
  S       2.443609     -5.259264      1.417739
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  C       3.886482     -3.330424      2.911380
  C       0.974208     -2.954269      0.963137
  C      -0.030126     -2.028407      1.266394
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  C      -7.323326     -4.164769     -0.330976
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  C      -0.222032     -5.651091      7.028223
  C       1.081046     -6.084144      6.750469
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  H      -4.590377     -1.126157      3.763478
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  H      -1.786518     -0.245911      2.317792
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  H      -9.371190     -4.296016      5.294245
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  H      -8.990096     -2.502951      3.609387
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  H      -6.476543     -4.175571     -1.036193
  H     -10.253071     -7.363240     -3.792825
  H     -10.917347     -9.697450     -3.383481
  H     -10.309341    -10.815843     -1.247017
  H      -8.992925     -9.589382      0.459530
  H      -8.292342     -7.273997      0.034767
  H     -10.567717     -5.224299     -0.047644
  H     -10.316630     -4.139785      2.183420
  H      -5.335418     -4.726710      7.031157
  H      -4.629419     -3.116014      6.713642
  H      -4.460614     -3.846030      8.321220
  H      -3.060997     -5.692235      7.311341
  H      -2.080432     -3.590972      8.265187
  H      -2.148144     -2.832057      6.656555
  H      -0.966713     -6.389572      7.346115
  H       1.334995     -7.144698      6.839965
  H       3.270833     -5.881336      8.781159
  H       4.190823     -7.503051     10.407800
  H       5.719140     -9.328562      9.668426
  H       6.312929     -9.525189      7.273807
  H       5.352261     -7.926229      5.643122
  H       2.482509     -3.070552      5.950667
  H       0.143167     -2.332125      6.365210
116
Coordinates from ORCA-job /scratch/magstr/orcajob__5655477-FzId/orca E -7483.448966236958
  N      -3.578352     -3.209979      2.376721
  C      -3.232845     -4.093361      1.259373
  C      -3.009866     -5.502464      1.785162
  N      -4.040573     -5.830843      2.812283
  C      -5.344093     -6.200185      2.179366
  C      -6.498846     -5.934022      3.130308
  N      -6.274105     -4.649476      3.808244
  Mo     -4.386687     -4.087643      3.971342
  N      -3.235841     -5.037083      5.300674
  C      -2.624101     -6.262211      4.789434
  C      -3.557808     -6.882384      3.754705
  H      -2.468345     -7.004127      5.592194
  H      -1.622794     -6.079074      4.346529
  H      -4.444344     -7.284529      4.264682
  H      -3.075948     -7.697341      3.186266
  H      -7.422282     -5.937966      2.532266
  H      -6.602718     -6.766197      3.855876
  H      -5.451319     -5.554639      1.299611
  H      -5.320071     -7.250559      1.844376
  H      -2.305815     -3.766569      0.755834
  H      -4.028324     -4.082115      0.482993
  H      -2.036579     -5.546925      2.286440
  H      -3.025489     -6.253758      0.976756
  C      -4.455797     -0.940692      2.723854
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  C      -1.973606     -1.314778      2.662972
  C      -0.835634     -2.239891      2.349267
  C      -0.591342     -3.332340      3.186579
  C       0.414200     -4.254469      2.909911
  C       1.209130     -4.088324      1.782080
  S       2.501759     -5.257455      1.449890
  C       3.918457     -4.509174      2.208784
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  C       5.033083     -2.780242      3.459716
  C       3.873527     -3.287733      2.893877
  C       0.980887     -3.000751      0.929147
  C      -0.032004     -2.086766      1.216493
  C      -8.537725     -4.918414      4.873132
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  C      -8.047634     -2.952868      3.283451
  C      -8.292966     -3.514351      1.917370
  C      -7.263414     -3.504298      0.963372
  C      -7.425214     -4.105640     -0.284074
  C      -8.643670     -4.707921     -0.617445
  S      -8.846580     -5.407717     -2.238263
  C      -9.307232     -7.092524     -1.904969
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  C     -10.395090     -9.098766     -2.717166
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  C      -8.917757     -7.782635     -0.748972
  C      -9.699410     -4.686859      0.309241
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  C      -4.391968     -4.057917      7.215835
  C      -3.110352     -4.755156      6.733789
  C      -1.905485     -3.849554      7.103474
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  C      -0.112205     -5.665604      6.977401
  C       1.187499     -6.070359      6.713759
  C       2.151762     -5.137275      6.322764
  S       3.796775     -5.601276      5.876904
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  H      -4.543854     -1.167381      3.802420
  H      -4.239935      0.132770      2.631704
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  H      -3.346005     -1.633746      1.013281
  H      -2.087608     -1.249476      3.757636
  H      -1.771703     -0.301142      2.283498
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  H       0.610951     -5.085937      3.585160
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  H       7.220360     -5.260412      2.607389
  H       7.142212     -3.079697      3.810588
  H       4.983631     -1.826507      3.986908
  H       2.934320     -2.734744      2.978601
  H       1.607251     -2.870639      0.054573
  H      -0.203025     -1.239966      0.551786
  H      -9.339525     -4.340740      5.350639
  H      -8.106238     -5.592201      5.626581
  H      -8.992784     -5.534884      4.088049
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  H      -7.315822     -2.137106      3.203571
  H      -8.973450     -2.525635      3.696742
  H      -6.305346     -3.051611      1.221943
  H      -6.601239     -4.114340     -1.001771
  H     -10.363380     -7.218743     -3.784656
  H     -10.973279     -9.608571     -3.489872
  H     -10.304942    -10.827558     -1.419932
  H      -8.985680     -9.640856      0.332599
  H      -8.334217     -7.270821      0.014548
  H     -10.657580     -5.134348      0.045924
  H     -10.341532     -4.104891      2.276803
  H      -5.275614     -4.692182      7.029414
  H      -4.526451     -3.102543      6.671967
  H      -4.348904     -3.808770      8.289950
  H      -3.018272     -5.716635      7.280753
  H      -1.977006     -3.620893      8.189376
  H      -2.055333     -2.887575      6.575815
  H      -0.835340     -6.408955      7.299784
  H       1.459927     -7.113801      6.816357
  H       3.197620     -5.812536      8.769879
  H       4.016103     -7.409839     10.476752
  H       5.579303     -9.235222      9.845267
  H       6.302105     -9.455078      7.475639
  H       5.441079     -7.887951      5.756261
  H       2.527885     -3.067574      5.892093
  H       0.192698     -2.377024      6.282366
116
Coordinates from ORCA-job /scratch/magstr/orcajob__5655477-FzId/orca E -7483.447575686892
  N      -3.568698     -3.137895      2.378348
  C      -3.209893     -4.022001      1.268626
  C      -2.971449     -5.424186      1.801846
  N      -4.001652     -5.758952      2.826719
  C      -5.300124     -6.152110      2.189544
  C      -6.462075     -5.895881      3.138481
  N      -6.257910     -4.601833      3.811650
  Mo     -4.377507     -4.012438      3.977794
  N      -3.224654     -4.951541      5.313059
  C      -2.592062     -6.168677      4.816830
  C      -3.507279     -6.802033      3.775250
  H      -2.433224     -6.905140      5.625694
  H      -1.593317     -5.974755      4.387386
  H      -4.391979     -7.214333      4.278305
  H      -3.010476     -7.612052      3.211445
  H      -7.388999     -5.919599      2.535354
  H      -6.551443     -6.724673      3.869024
  H      -5.416462     -5.515670      1.304017
  H      -5.257043     -7.207561      1.861022
  H      -2.285357     -3.687839      0.767707
  H      -4.001802     -4.024164      0.489020
  H      -1.998073     -5.455214      2.308359
  H      -2.975677     -6.180657      0.996812
  C      -4.469538     -0.875141      2.712553
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  C      -1.977042     -1.224929      2.649485
  C      -0.823828     -2.134473      2.342516
  C      -0.562396     -3.217152      3.197323
  C       0.447313     -4.132078      2.912917
  C       1.216975     -3.983499      1.745850
  S       2.480144     -5.180763      1.364289
  C       3.912577     -4.482936      2.171760
  C       5.118788     -5.192821      2.052965
  C       6.282675     -4.726676      2.698252
  C       6.264325     -3.551837      3.459239
  C       5.063218     -2.845061      3.564537
  C       3.888970     -3.301684      2.924168
  C       0.976105     -2.901232      0.884904
  C      -0.033100     -1.985691      1.188018
  C      -8.517586     -4.893821      4.872526
  C      -7.462151     -3.935012      4.313306
  C      -8.080577     -2.937303      3.279454
  C      -8.324477     -3.513242      1.918948
  C      -7.323633     -3.468911      0.948136
  C      -7.490580     -4.092417     -0.282064
  C      -8.681534     -4.758504     -0.579955
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  S       3.735746     -5.708907      5.787598
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  C       4.187864     -7.676876      9.350943
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  H      -4.551888     -1.098717      3.795058
  H      -4.264768      0.200742      2.613565
  H      -5.439145     -1.094504      2.239750
  H      -3.351936     -1.568119      1.001480
  H      -2.087698     -1.153107      3.746762
  H      -1.787750     -0.210741      2.259482
  H      -1.179503     -3.344594      4.085432
  H       0.653519     -4.961559      3.592230
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  H       7.177437     -3.191122      3.966111
  H       5.030749     -1.928085      4.156831
  H       2.955562     -2.742670      3.018387
  H       1.583433     -2.785225     -0.022670
  H      -0.221450     -1.148573      0.505992
  H      -9.331026     -4.326763      5.348169
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  H      -8.963869     -5.523167      4.089417
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  H      -7.374831     -2.095327      3.191144
  H      -9.017923     -2.540646      3.700722
  H      -6.382341     -2.971027      1.179464
  H      -6.690900     -4.076483     -1.013688
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  H     -10.821380     -9.836174     -3.396194
  H     -10.055854    -11.011293     -1.325430
  H      -8.757313     -9.733544      0.409253
  H      -8.225909     -7.318110      0.079952
  H     -10.652230     -5.270253      0.128106
  H     -10.330160     -4.189384      2.328588
  H      -5.276776     -4.626960      6.994026
  H      -4.541529     -3.032632      6.651518
  H      -4.385955     -3.747485      8.264596
  H      -3.030775     -5.637942      7.277938
  H      -1.997947     -3.573569      8.188584
  H      -2.062066     -2.825921      6.607284
  H      -0.927092     -6.379012      7.274641
  H       1.353110     -7.163691      6.757230
  H       3.094792     -5.937427      8.686511
  H       3.856060     -7.568567     10.396370
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  H       5.340266     -8.047003      5.619665
  H       2.553038     -3.105384      5.898840
  H       0.227881     -2.335930      6.320627
116
Coordinates from ORCA-job /scratch/magstr/orcajob__5655477-FzId/orca E -7483.450487702888
  N      -3.580387     -3.155042      2.398179
  C      -3.213920     -4.035164      1.287085
  C      -2.981047     -5.441434      1.816954
  N      -4.020386     -5.779283      2.832697
  C      -5.312178     -6.170330      2.182927
  C      -6.484396     -5.916020      3.120666
  N      -6.285160     -4.625789      3.802990
  Mo     -4.406185     -4.035738      3.984085
  N      -3.252826     -4.964629      5.324340
  C      -2.622448     -6.187315      4.831165
  C      -3.535040     -6.822095      3.786288
  H      -2.470847     -6.924043      5.642679
  H      -1.618933     -5.999116      4.403120
  H      -4.422519     -7.232018      4.287318
  H      -3.036325     -7.635250      3.228277
  H      -7.403259     -5.934622      2.505306
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  H      -5.267910     -7.224011      1.850258
  H      -2.286332     -3.699394      0.792181
  H      -4.001677     -4.034209      0.502995
  H      -2.010991     -5.474948      2.329179
  H      -2.979474     -6.194085      1.007710
  C      -4.479022     -0.898798      2.752474
  C      -3.366203     -1.738724      2.130139
  C      -1.991357     -1.245146      2.676979
  C      -0.844951     -2.160002      2.360667
  C      -0.583118     -3.247660      3.208795
  C       0.425271     -4.163657      2.917602
  C       1.199411     -4.005183      1.759970
  S       2.475283     -5.190737      1.386930
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  C       3.887016     -3.289892      2.905870
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  C       1.110113     -6.097762      6.705721
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  S       3.730160     -5.707888      5.799176
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  H      -4.559859     -1.135361      3.829688
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  H      -5.444692     -1.112643      2.277553
  H      -3.370080     -1.573628      1.034524
  H      -2.099438     -1.176364      3.772635
  H      -1.800465     -0.231269      2.289929
  H      -1.196545     -3.377322      4.101061
  H       0.631651     -4.996809      3.592376
  H       5.118069     -6.176490      1.562102
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  H       1.568717     -2.793210      0.008687
  H      -0.240270     -1.162219      0.538231
  H      -9.376998     -4.354704      5.310923
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  H      -7.369401     -2.122368      3.182007
  H      -9.026490     -2.547570      3.663722
  H      -6.336926     -3.010900      1.191550
  H      -6.607292     -4.100537     -1.024959
  H     -10.263984     -7.389449     -3.752882
  H     -10.807996     -9.780186     -3.381924
  H     -10.113633    -10.911931     -1.274134
  H      -8.834966     -9.633483      0.442374
  H      -8.258081     -7.254633      0.060529
  H     -10.623901     -5.242224      0.035438
  H     -10.338639     -4.178407      2.256017
  H      -5.294682     -4.590891      7.021507
  H      -4.535461     -3.012709      6.646277
  H      -4.383531     -3.697407      8.274661
  H      -3.057335     -5.627880      7.308282
  H      -1.999654     -3.553154      8.201805
  H      -2.065916     -2.819135      6.596745
  H      -0.928416     -6.373168      7.320604
  H       1.352992     -7.158788      6.803264
  H       3.234098     -5.872910      8.717254
  H       4.064952     -7.490713     10.400578
  H       5.540789     -9.386413      9.711117
  H       6.167060     -9.652520      7.310431
  H       5.297157     -8.057321      5.617210
  H       2.537280     -3.118199      5.865364
  H       0.216222     -2.346998      6.294985
116
Coordinates from ORCA-job /scratch/magstr/orcajob__5655477-FzId/orca E -7483.450192925804
  N      -3.623619     -3.146773      2.405192
  C      -3.281118     -4.025777      1.283023
  C      -3.047310     -5.433848      1.806023
  N      -4.073228     -5.770376      2.835723
  C      -5.372231     -6.157750      2.204785
  C      -6.530636     -5.903651      3.153867
  N      -6.320736     -4.616148      3.832623
  Mo     -4.437728     -4.029523      3.991223
  N      -3.264302     -4.953550      5.314533
  C      -2.650222     -6.181483      4.815878
  C      -3.580615     -6.811487      3.784619
  H      -2.497974     -6.916152      5.625954
  H      -1.647969     -6.002177      4.376628
  H      -4.464594     -7.216459      4.296877
  H      -3.093685     -7.626842      3.220484
  H      -7.451864     -5.916644      2.551151
  H      -6.629761     -6.737213      3.878019
  H      -5.486486     -5.516021      1.323633
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  H      -2.359833     -3.693243      0.773298
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  H      -3.061267     -6.183809      0.996794
  C      -4.490002     -0.884536      2.813472
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  C      -0.873403     -2.173157      2.321219
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  C       0.914889     -2.926686      0.860112
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  C      -8.593134     -4.898545      4.873334
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  C      -1.867864     -3.775686      7.071163
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  C      -0.150883     -5.675523      6.944503
  C       1.128266     -6.145050      6.656202
  C       2.127910     -5.258965      6.228182
  S       3.744195     -5.805294      5.732987
  C       4.209231     -6.928896      7.026732
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  H      -4.535853     -1.126693      3.895855
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  H       4.929160     -1.905993      4.138848
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  H       1.521475     -2.795842     -0.030039
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  H      -9.922190    -10.946208     -1.268878
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  H     -10.353829     -4.142322      2.238387
  H      -5.275356     -4.477815      7.046479
  H      -4.461543     -2.932300      6.624499
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  H      -3.059778     -5.590041      7.307270
  H      -1.919504     -3.522366      8.151004
  H      -1.982941     -2.818645      6.527583
  H      -0.903689     -6.383618      7.291406
  H       1.356012     -7.204205      6.763671
  H       3.171281     -5.942954      8.644005
  H       3.989233     -7.506102     10.382444
  H       5.520847     -9.364054      9.769151
  H       6.211266     -9.650400      7.386467
  H       5.349560     -8.116642      5.634023
  H       2.589789     -3.206242      5.763368
  H       0.286881     -2.400294      6.199573
