120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7539.999770445198
  N      -3.286478     -3.354648      1.919706
  C      -2.899765     -4.212113      0.826033
  C      -2.719656     -5.660943      1.287274
  N      -3.705170     -5.983769      2.303299
  C      -5.037367     -6.128116      1.724562
  C      -6.079012     -5.836303      2.795787
  N      -5.683585     -4.650920      3.519416
  Mo     -3.752429     -4.312881      3.623088
  N      -3.046503     -5.659933      4.946316
  C      -2.443977     -6.758853      4.241211
  C      -3.338991     -7.170518      3.067559
  H      -2.296564     -7.641464      4.885489
  H      -1.449781     -6.495337      3.848422
  H      -4.252286     -7.601501      3.484366
  H      -2.850092     -7.924358      2.431988
  H      -7.052893     -5.715594      2.305323
  H      -6.168767     -6.698800      3.482235
  H      -5.146506     -5.374823      0.944637
  H      -5.173998     -7.125947      1.279931
  H      -1.940426     -3.890198      0.377904
  H      -3.646038     -4.168636      0.005237
  H      -1.729260     -5.757702      1.741226
  H      -2.779001     -6.350816      0.428944
  C      -4.172624     -1.052394      1.771732
  C      -2.955934     -1.978942      1.664686
  C      -1.844981     -1.474899      2.632841
  C      -0.707181     -2.439258      2.663178
  C      -0.825340     -3.634081      3.371396
  C       0.244404     -4.510767      3.416246
  C       1.406031     -4.242179      2.706015
  S       2.696280     -5.468810      2.722401
  C       4.190648     -4.513247      2.802097
  C       5.342386     -5.074633      2.264606
  C       6.542064     -4.392147      2.346466
  C       6.596909     -3.149823      2.957502
  C       5.446833     -2.598266      3.498069
  C       4.244602     -3.277621      3.430610
  C       1.507158     -3.087137      1.944003
  C       0.460839     -2.185370      1.950611
  C      -7.876331     -4.767971      4.723739
  C      -6.778782     -3.910869      4.071457
  C      -7.424159     -2.889699      3.067630
  C      -7.965900     -3.480499      1.810194
  C      -7.153535     -3.573813      0.681632
  C      -7.623026     -4.132586     -0.490773
  C      -8.928992     -4.597797     -0.554417
  S      -9.541891     -5.266188     -2.091508
  C     -10.309488     -6.778172     -1.558198
  C     -11.386817     -7.258564     -2.292598
  C     -11.989137     -8.449263     -1.930151
  C     -11.524613     -9.161061     -0.835758
  C     -10.444344     -8.682413     -0.112299
  C      -9.828022     -7.498179     -0.473304
  C      -9.765914     -4.479441      0.546482
  C      -9.281883     -3.929382      1.717492
  C      -4.707555     -5.777475      6.735894
  C      -3.221443     -5.865084      6.354787
  C      -2.417579     -4.867684      7.237937
  C      -0.942829     -4.860402      6.974211
  C      -0.176776     -6.011739      7.140434
  C       1.189636     -6.001562      6.941622
  C       1.826921     -4.814782      6.605044
  S       3.583210     -4.737079      6.332097
  C       4.234871     -5.833628      7.568969
  C       3.693074     -5.900186      8.845449
  C       4.265224     -6.738230      9.785062
  C       5.383032     -7.492207      9.464774
  C       5.931105     -7.407706      8.194987
  C       5.359229     -6.581745      7.244354
  C       1.079919     -3.660856      6.419303
  C      -0.290187     -3.692663      6.595688
  H      -4.681085     -1.230708      2.716645
  H      -3.868900     -0.009121      1.714178
  H      -4.868302     -1.253103      0.960107
  H      -2.552594     -1.872802      0.642657
  H      -2.279956     -1.385037      3.627827
  H      -1.505879     -0.492123      2.300941
  H      -1.769051     -3.853842      3.901353
  H       0.205631     -5.409181      4.013836
  H       5.288267     -6.043125      1.789188
  H       7.435354     -4.831704      1.927120
  H       7.533396     -2.615382      3.016173
  H       5.483776     -1.635556      3.986622
  H       3.352651     -2.854695      3.867631
  H       2.399672     -2.890011      1.367791
  H       0.550351     -1.271495      1.379489
  H      -8.550671     -4.131323      5.292729
  H      -7.427816     -5.488571      5.402978
  H      -8.458888     -5.307771      3.982394
  H      -6.356802     -3.279072      4.864235
  H      -6.642255     -2.177945      2.805429
  H      -8.218679     -2.366680      3.603355
  H      -6.135455     -3.217891      0.743136
  H      -6.989256     -4.209247     -1.362648
  H     -11.744277     -6.694314     -3.141281
  H     -12.827908     -8.817990     -2.502124
  H     -12.000635    -10.087065     -0.549509
  H     -10.070504     -9.236465      0.736443
  H      -8.979430     -7.131573      0.085884
  H     -10.789202     -4.821884      0.483300
  H      -9.942218     -3.837354      2.567887
  H      -5.241436     -6.618909      6.298596
  H      -5.129019     -4.861608      6.327010
  H      -4.844382     -5.800799      7.815501
  H      -2.872299     -6.874981      6.631205
  H      -2.584811     -5.154477      8.280326
  H      -2.815619     -3.863696      7.093691
  H      -0.654799     -6.936132      7.431367
  H       1.765148     -6.908206      7.063861
  H       2.827794     -5.304366      9.097201
  H       3.838896     -6.793919     10.776050
  H       5.827268     -8.141753     10.204165
  H       6.804229     -7.990146      7.939798
  H       5.774335     -6.509143      6.249571
  H       1.577548     -2.742867      6.143353
  H      -0.853795     -2.781196      6.456363
  N      -3.775010     -2.612234      4.905348
  H      -4.307350     -2.769924      5.759812
  H      -4.188144     -1.791678      4.464474
  H      -2.842071     -2.331056      5.203551
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.021576865323
  N      -3.308446     -3.350002      1.864589
  C      -2.929555     -4.228014      0.763800
  C      -2.744893     -5.674743      1.231142
  N      -3.730934     -6.001357      2.268647
  C      -5.086674     -6.157096      1.699992
  C      -6.112727     -5.862646      2.783531
  N      -5.708056     -4.654756      3.503504
  Mo     -3.771089     -4.302692      3.591499
  N      -3.038500     -5.650722      4.916971
  C      -2.432968     -6.765215      4.203946
  C      -3.342337     -7.193111      3.047013
  H      -2.273374     -7.644301      4.855645
  H      -1.440153     -6.505821      3.794577
  H      -4.252304     -7.628687      3.478938
  H      -2.858436     -7.952044      2.405576
  H      -7.096224     -5.754416      2.300612
  H      -6.192216     -6.727818      3.475479
  H      -5.209786     -5.408041      0.909892
  H      -5.226251     -7.162136      1.261499
  H      -1.972491     -3.911320      0.305198
  H      -3.682363     -4.189734     -0.056004
  H      -1.748690     -5.770050      1.680566
  H      -2.809966     -6.373473      0.373871
  C      -4.177916     -1.018786      1.661963
  C      -2.970229     -1.965758      1.577221
  C      -1.834055     -1.445205      2.511492
  C      -0.689678     -2.411585      2.569081
  C      -0.793467     -3.596761      3.313804
  C       0.285789     -4.475070      3.381958
  C       1.449367     -4.218734      2.655764
  S       2.746316     -5.436223      2.707226
  C       4.235161     -4.474932      2.832478
  C       5.407175     -5.031716      2.311024
  C       6.614219     -4.349762      2.436611
  C       6.658505     -3.110023      3.072405
  C       5.488738     -2.561663      3.596560
  C       4.279520     -3.241311      3.488629
  C       1.539135     -3.074583      1.857423
  C       0.481185     -2.173548      1.841994
  C      -7.888442     -4.758226      4.751768
  C      -6.803284     -3.899432      4.076508
  C      -7.455485     -2.868438      3.082203
  C      -8.021059     -3.447465      1.822026
  C      -7.223221     -3.544166      0.673838
  C      -7.713571     -4.110190     -0.498243
  C      -9.028482     -4.576909     -0.544854
  S      -9.655261     -5.251207     -2.072790
  C     -10.389942     -6.787368     -1.553200
  C     -11.478584     -7.270689     -2.286325
  C     -12.060470     -8.487890     -1.943471
  C     -11.567469     -9.224907     -0.868056
  C     -10.477122     -8.743716     -0.144199
  C      -9.879813     -7.534016     -0.486240
  C      -9.853432     -4.449521      0.576296
  C      -9.347669     -3.894515      1.745546
  C      -4.691722     -5.760700      6.746792
  C      -3.206868     -5.845642      6.344942
  C      -2.396988     -4.858176      7.237218
  C      -0.912346     -4.850134      6.991727
  C      -0.156367     -6.020428      7.135527
  C       1.221158     -6.020711      6.959425
  C       1.887480     -4.825152      6.676503
  S       3.649984     -4.753885      6.440289
  C       4.299796     -5.874776      7.659144
  C       3.767581     -5.969754      8.948977
  C       4.351959     -6.831405      9.872391
  C       5.475026     -7.582858      9.526527
  C       6.014443     -7.470437      8.246489
  C       5.428975     -6.621915      7.310401
  C       1.151037     -3.651699      6.510129
  C      -0.233748     -3.674691      6.657421
  H      -4.693207     -1.153864      2.619227
  H      -3.862634      0.028653      1.568500
  H      -4.890172     -1.236821      0.858734
  H      -2.575640     -1.892992      0.546660
  H      -2.255645     -1.311620      3.510871
  H      -1.491082     -0.468266      2.145952
  H      -1.735111     -3.814432      3.862619
  H       0.253006     -5.358948      4.018625
  H       5.364686     -5.998958      1.811542
  H       7.523816     -4.788328      2.028111
  H       7.602446     -2.574857      3.163410
  H       5.516617     -1.600158      4.107964
  H       3.372285     -2.820901      3.920400
  H       2.434440     -2.885031      1.268670
  H       0.563619     -1.266855      1.241362
  H      -8.559976     -4.117274      5.335731
  H      -7.425774     -5.484039      5.430631
  H      -8.489979     -5.306011      4.018084
  H      -6.368291     -3.264152      4.866886
  H      -6.668408     -2.153780      2.813976
  H      -8.243320     -2.336575      3.634600
  H      -6.193182     -3.191523      0.720341
  H      -7.084340     -4.196067     -1.383451
  H     -11.864163     -6.686647     -3.121064
  H     -12.909755     -8.857387     -2.516724
  H     -12.029640    -10.172565     -0.595993
  H     -10.079118     -9.317910      0.691772
  H      -9.021651     -7.167480      0.074520
  H     -10.886165     -4.791169      0.530240
  H     -10.000035     -3.799179      2.613506
  H      -5.240351     -6.603177      6.309095
  H      -5.126797     -4.836153      6.349360
  H      -4.818361     -5.789130      7.837282
  H      -2.855352     -6.858094      6.616113
  H      -2.575503     -5.158696      8.281457
  H      -2.794398     -3.842971      7.109230
  H      -0.655109     -6.956511      7.387880
  H       1.783834     -6.945159      7.057072
  H       2.898835     -5.375151      9.224233
  H       3.930977     -6.907470     10.874353
  H       5.929861     -8.252548     10.254813
  H       6.892703     -8.052094      7.969435
  H       5.838982     -6.532245      6.304687
  H       1.668867     -2.723600      6.267169
  H      -0.790678     -2.745359      6.534324
  N      -3.837023     -2.591013      4.929413
  H      -4.373827     -2.774318      5.785452
  H      -4.270257     -1.765861      4.502930
  H      -2.911071     -2.283232      5.246827
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.029238976553
  N      -3.339942     -3.344076      1.842619
  C      -2.982372     -4.245020      0.739688
  C      -2.798808     -5.686878      1.219896
  N      -3.780439     -6.008965      2.279083
  C      -5.155899     -6.174155      1.728952
  C      -6.165996     -5.864404      2.821376
  N      -5.750560     -4.635292      3.521171
  Mo     -3.808108     -4.276768      3.594515
  N      -3.043395     -5.620515      4.922300
  C      -2.445129     -6.751780      4.209325
  C      -3.372383     -7.197213      3.075485
  H      -2.275047     -7.620029      4.874787
  H      -1.455656     -6.500718      3.782528
  H      -4.279334     -7.629836      3.521596
  H      -2.900456     -7.961973      2.429966
  H      -7.156624     -5.765655      2.347630
  H      -6.240627     -6.720685      3.526364
  H      -5.284564     -5.438696      0.923342
  H      -5.299388     -7.186693      1.307209
  H      -2.028736     -3.940305      0.267076
  H      -3.744223     -4.208591     -0.072404
  H      -1.799877     -5.786086      1.666057
  H      -2.875395     -6.396649      0.370859
  C      -4.196565     -1.005255      1.615683
  C      -2.995072     -1.957544      1.534304
  C      -1.842431     -1.428858      2.441346
  C      -0.684299     -2.381975      2.515589
  C      -0.765136     -3.551743      3.290582
  C       0.320812     -4.426365      3.376857
  C       1.480502     -4.180705      2.631612
  S       2.785553     -5.385240      2.703608
  C       4.261228     -4.407197      2.841509
  C       5.455686     -4.972363      2.369021
  C       6.661327     -4.283268      2.520467
  C       6.683830     -3.023250      3.125699
  C       5.491164     -2.462346      3.594823
  C       4.284348     -3.150855      3.466543
  C       1.555486     -3.045703      1.808414
  C       0.486701     -2.150643      1.778561
  C      -7.932772     -4.705516      4.771817
  C      -6.844769     -3.858442      4.090087
  C      -7.467639     -2.833923      3.077299
  C      -8.021737     -3.424321      1.814026
  C      -7.201332     -3.569825      0.682916
  C      -7.676616     -4.170759     -0.484128
  C      -9.002735     -4.617619     -0.549548
  S      -9.601898     -5.316829     -2.073773
  C     -10.355533     -6.843440     -1.554382
  C     -11.425824     -7.332165     -2.319623
  C     -12.019506     -8.552701     -1.990067
  C     -11.563011     -9.286919     -0.891660
  C     -10.494885     -8.798240     -0.131440
  C      -9.883198     -7.587768     -0.461859
  C      -9.849326     -4.441974      0.556140
  C      -9.356322     -3.859149      1.722020
  C      -4.668967     -5.705963      6.797628
  C      -3.193391     -5.795158      6.363973
  C      -2.359173     -4.813165      7.233666
  C      -0.872455     -4.829410      6.986929
  C      -0.139137     -6.021067      7.121558
  C       1.242979     -6.049903      6.954270
  C       1.941901     -4.863066      6.686152
  S       3.703387     -4.824702      6.455793
  C       4.324394     -5.978025      7.656993
  C       3.777000     -6.106544      8.943339
  C       4.350814     -6.994366      9.854448
  C       5.481393     -7.741051      9.503339
  C       6.035252     -7.597781      8.228180
  C       5.456865     -6.726513      7.301628
  C       1.227458     -3.668805      6.529494
  C      -0.163718     -3.664747      6.666286
  H      -4.704580     -1.108629      2.586796
  H      -3.881548      0.043541      1.493809
  H      -4.929938     -1.238464      0.830777
  H      -2.613337     -1.908070      0.496893
  H      -2.253866     -1.266059      3.449132
  H      -1.504788     -0.453708      2.057100
  H      -1.693117     -3.759253      3.860826
  H       0.292665     -5.290637      4.043683
  H       5.433615     -5.952163      1.885962
  H       7.586787     -4.730980      2.150821
  H       7.625860     -2.481535      3.233012
  H       5.500226     -1.484484      4.082185
  H       3.361223     -2.720076      3.859111
  H       2.449625     -2.858969      1.211393
  H       0.558046     -1.252733      1.157349
  H      -8.611429     -4.055762      5.345077
  H      -7.475838     -5.426241      5.465460
  H      -8.535254     -5.266082      4.042318
  H      -6.408513     -3.216136      4.875646
  H      -6.664854     -2.130019      2.812521
  H      -8.255951     -2.276905      3.610906
  H      -6.161663     -3.236495      0.741202
  H      -7.024096     -4.300913     -1.350595
  H     -11.790688     -6.749821     -3.169004
  H     -12.853243     -8.924551     -2.590114
  H     -12.036647    -10.234969     -0.628584
  H     -10.124899     -9.368753      0.723883
  H      -9.042112     -7.218200      0.126845
  H     -10.889895     -4.767172      0.499517
  H     -10.025451     -3.728486      2.576908
  H      -5.239209     -6.542654      6.368225
  H      -5.117816     -4.775706      6.418834
  H      -4.774313     -5.736734      7.894039
  H      -2.840902     -6.809092      6.631214
  H      -2.539915     -5.097495      8.285278
  H      -2.743104     -3.788492      7.106120
  H      -0.661846     -6.951668      7.360060
  H       1.785820     -6.991483      7.046509
  H       2.903583     -5.515890      9.224904
  H       3.916951     -7.094325     10.852297
  H       5.928113     -8.431412     10.221910
  H       6.916651     -8.177490      7.944519
  H       5.875929     -6.621430      6.297865
  H       1.765911     -2.745977      6.299375
  H      -0.703423     -2.720409      6.548272
  N      -3.904422     -2.533910      4.974144
  H      -4.443149     -2.727800      5.828751
  H      -4.352579     -1.711211      4.553603
  H      -2.989908     -2.202743      5.305362
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.036038453720
  N      -3.359329     -3.360671      1.821060
  C      -3.031912     -4.259543      0.703755
  C      -2.843959     -5.702724      1.172080
  N      -3.810251     -6.036997      2.247269
  C      -5.198722     -6.206344      1.721750
  C      -6.192375     -5.897838      2.828785
  N      -5.771492     -4.661915      3.521546
  Mo     -3.826390     -4.300565      3.578222
  N      -3.023283     -5.656057      4.879902
  C      -2.430057     -6.781878      4.149950
  C      -3.376879     -7.227515      3.034978
  H      -2.244407     -7.649306      4.812098
  H      -1.447629     -6.523705      3.710067
  H      -4.275827     -7.666886      3.490697
  H      -2.916757     -7.983812      2.371582
  H      -7.190757     -5.805110      2.370376
  H      -6.255012     -6.752438      3.535922
  H      -5.335806     -5.475787      0.913803
  H      -5.343059     -7.220224      1.304405
  H      -2.085688     -3.956681      0.215864
  H      -3.808918     -4.211942     -0.092368
  H      -1.840601     -5.810015      1.606854
  H      -2.935620     -6.408675      0.321901
  C      -4.197846     -1.013130      1.627818
  C      -3.007617     -1.971296      1.518763
  C      -1.833974     -1.454521      2.399523
  C      -0.670060     -2.400110      2.449419
  C      -0.727094     -3.567848      3.226442
  C       0.354811     -4.449743      3.284683
  C       1.497225     -4.207194      2.509769
  S       2.793825     -5.420493      2.535237
  C       4.271516     -4.471412      2.790233
  C       5.467611     -4.993626      2.271640
  C       6.679049     -4.339437      2.511250
  C       6.708704     -3.153630      3.251603
  C       5.515056     -2.634160      3.765832
  C       4.302643     -3.290479      3.549791
  C       1.554770     -3.064811      1.692860
  C       0.486796     -2.167789      1.688753
  C      -7.943901     -4.737901      4.785421
  C      -6.861589     -3.884351      4.109027
  C      -7.477296     -2.839283      3.117621
  C      -8.044816     -3.399973      1.846595
  C      -7.234512     -3.537597      0.707315
  C      -7.721881     -4.127122     -0.461614
  C      -9.052098     -4.565026     -0.524702
  S      -9.661093     -5.238201     -2.052877
  C     -10.404762     -6.776279     -1.560201
  C     -11.468526     -7.257653     -2.340718
  C     -12.052347     -8.491429     -2.042525
  C     -11.596563     -9.246305     -0.957397
  C     -10.538334     -8.762888     -0.178768
  C      -9.934840     -7.540382     -0.479383
  C      -9.888861     -4.394453      0.590957
  C      -9.382930     -3.827365      1.758978
  C      -4.631582     -5.787578      6.768986
  C      -3.159727     -5.841581      6.324815
  C      -2.337189     -4.858627      7.198880
  C      -0.848573     -4.843247      6.966765
  C      -0.094334     -6.026497      7.070967
  C       1.291040     -6.023868      6.928408
  C       1.974731     -4.814558      6.717981
  S       3.736296     -4.731883      6.518146
  C       4.366188     -5.856368      7.739500
  C       3.822816     -5.972994      9.029847
  C       4.411894     -6.834467      9.956433
  C       5.556227     -7.567843      9.619291
  C       6.106282     -7.437423      8.340840
  C       5.511164     -6.594457      7.398101
  C       1.237895     -3.629138      6.590912
  C      -0.155800     -3.656567      6.699566
  H      -4.684280     -1.107502      2.611469
  H      -3.882066      0.035082      1.498469
  H      -4.956254     -1.241313      0.865330
  H      -2.647220     -1.923240      0.473475
  H      -2.222159     -1.288513      3.418831
  H      -1.504966     -0.475669      2.014712
  H      -1.632110     -3.769305      3.827806
  H       0.333214     -5.312350      3.953238
  H       5.443349     -5.911770      1.679725
  H       7.603499     -4.754683      2.103190
  H       7.654804     -2.637786      3.427454
  H       5.528204     -1.715838      4.357720
  H       3.380701     -2.894572      3.978164
  H       2.435138     -2.877389      1.075912
  H       0.544338     -1.268511      1.067812
  H      -8.622224     -4.096971      5.369845
  H      -7.484876     -5.467957      5.468420
  H      -8.551741     -5.290705      4.053761
  H      -6.417033     -3.257740      4.901932
  H      -6.670022     -2.136056      2.863489
  H      -8.256744     -2.279626      3.662866
  H      -6.191444     -3.213763      0.760840
  H      -7.073299     -4.258280     -1.330981
  H     -11.838164     -6.659484     -3.176949
  H     -12.879810     -8.856253     -2.655442
  H     -12.063378    -10.203792     -0.717853
  H     -10.169370     -9.347633      0.667309
  H      -9.101397     -7.175779      0.123368
  H     -10.932200     -4.711842      0.539497
  H     -10.043447     -3.703235      2.621674
  H      -5.195134     -6.621803      6.325816
  H      -5.106078     -4.857833      6.418813
  H      -4.729480     -5.842481      7.865368
  H      -2.789414     -6.854134      6.573820
  H      -2.519850     -5.149908      8.249014
  H      -2.736205     -3.837496      7.085509
  H      -0.603604     -6.974541      7.265063
  H       1.849309     -6.958923      6.995295
  H       2.940103     -5.392109      9.302432
  H       3.979813     -6.923626     10.956034
  H       6.014945     -8.237285     10.349833
  H       6.996743     -8.007453      8.065963
  H       5.926543     -6.506403      6.391609
  H       1.759552     -2.687320      6.405517
  H      -0.713005     -2.719736      6.603958
  N      -3.926501     -2.552440      5.016998
  H      -4.458740     -2.767046      5.870131
  H      -4.387718     -1.727462      4.616487
  H      -3.017597     -2.212710      5.353629
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.038111702118
  N      -3.363220     -3.370751      1.826700
  C      -3.042680     -4.295063      0.729437
  C      -2.860604     -5.725037      1.228918
  N      -3.833017     -6.039394      2.306348
  C      -5.220061     -6.223349      1.781839
  C      -6.219548     -5.890523      2.874966
  N      -5.808313     -4.635195      3.539567
  Mo     -3.864319     -4.265633      3.604012
  N      -3.039060     -5.595134      4.924859
  C      -2.449798     -6.738390      4.220790
  C      -3.397185     -7.210714      3.122627
  H      -2.261777     -7.585812      4.907194
  H      -1.467608     -6.489906      3.774900
  H      -4.298228     -7.639989      3.583149
  H      -2.939930     -7.978318      2.470669
  H      -7.216106     -5.813305      2.409430
  H      -6.284132     -6.726776      3.602320
  H      -5.348156     -5.516971      0.952187
  H      -5.357120     -7.248329      1.390665
  H      -2.094371     -4.006611      0.236783
  H      -3.819251     -4.259075     -0.066854
  H      -1.862085     -5.828607      1.675446
  H      -2.950805     -6.450024      0.395576
  C      -4.190737     -1.027575      1.584178
  C      -3.004827     -1.988024      1.498414
  C      -1.832008     -1.450663      2.361324
  C      -0.657348     -2.378109      2.437273
  C      -0.698151     -3.517735      3.252133
  C       0.389123     -4.387555      3.342109
  C       1.530535     -4.159172      2.561857
  S       2.851090     -5.341058      2.643119
  C       4.298557     -4.336294      2.838769
  C       5.525995     -4.892791      2.444795
  C       6.714271     -4.191004      2.659793
  C       6.690907     -2.921016      3.243186
  C       5.465486     -2.364257      3.625548
  C       4.276018     -3.067629      3.439210
  C       1.575775     -3.043000      1.709170
  C       0.498710     -2.159160      1.670732
  C      -7.996945     -4.681282      4.775493
  C      -6.905829     -3.843077      4.099829
  C      -7.494538     -2.814884      3.080908
  C      -8.042083     -3.396788      1.811632
  C      -7.211836     -3.572400      0.693544
  C      -7.681388     -4.191908     -0.466427
  C      -9.013461     -4.620797     -0.545719
  S      -9.594267     -5.323935     -2.067828
  C     -10.350108     -6.849416     -1.562685
  C     -11.389800     -7.345847     -2.365570
  C     -11.980120     -8.575064     -2.065253
  C     -11.557934     -9.310649     -0.954379
  C     -10.526503     -8.810649     -0.151454
  C      -9.915464     -7.593452     -0.454244
  C      -9.868792     -4.413097      0.549493
  C      -9.380585     -3.818875      1.710115
  C      -4.632379     -5.656527      6.832166
  C      -3.168490     -5.743241      6.375657
  C      -2.308653     -4.762112      7.205799
  C      -0.823469     -4.815262      6.962673
  C      -0.119145     -6.027410      7.089043
  C       1.262489     -6.088739      6.934152
  C       1.996042     -4.917047      6.682290
  S       3.752818     -4.918349      6.444343
  C       4.355377     -6.071432      7.649803
  C       3.827791     -6.181521      8.946666
  C       4.401850     -7.067163      9.858210
  C       5.518010     -7.833086      9.501029
  C       6.052588     -7.711041      8.215929
  C       5.470184     -6.844749      7.287591
  C       1.308637     -3.704436      6.535760
  C      -0.083100     -3.667732      6.660293
  H      -4.672593     -1.089219      2.572028
  H      -3.877679      0.017064      1.424512
  H      -4.956710     -1.275859      0.836181
  H      -2.645405     -1.969063      0.451505
  H      -2.218104     -1.256402      3.376971
  H      -1.511394     -0.477681      1.953971
  H      -1.591093     -3.700052      3.869506
  H       0.369476     -5.220685      4.045059
  H       5.545904     -5.876036      1.969668
  H       7.662834     -4.635911      2.351754
  H       7.619176     -2.368267      3.397191
  H       5.435548     -1.378065      4.093798
  H       3.327643     -2.638878      3.767396
  H       2.458828     -2.863082      1.094156
  H       0.548774     -1.279341      1.022566
  H      -8.686447     -4.031100      5.335653
  H      -7.550007     -5.397398      5.480496
  H      -8.594691     -5.249733      4.048058
  H      -6.468852     -3.206526      4.888424
  H      -6.678688     -2.120702      2.830032
  H      -8.278875     -2.235505      3.598141
  H      -6.167228     -3.257484      0.757586
  H      -7.014932     -4.355645     -1.316014
  H     -11.737967     -6.762733     -3.220836
  H     -12.787866     -8.950630     -2.696883
  H     -12.030338    -10.264287     -0.712994
  H     -10.184208     -9.378831      0.716226
  H      -9.102703     -7.216382      0.168381
  H     -10.913367     -4.723237      0.487097
  H     -10.054790     -3.667253      2.557176
  H      -5.218858     -6.482786      6.405297
  H      -5.099073     -4.723325      6.479864
  H      -4.721365     -5.694737      7.929781
  H      -2.814500     -6.757893      6.640684
  H      -2.493466     -5.002239      8.268799
  H      -2.669996     -3.731067      7.062635
  H      -0.666724     -6.947116      7.309563
  H       1.780994     -7.044968      7.022338
  H       2.967701     -5.575837      9.235757
  H       3.980780     -7.149982     10.862501
  H       5.965477     -8.521214     10.220264
  H       6.919699     -8.306914      7.923510
  H       5.872401     -6.766992      6.274998
  H       1.866322     -2.790732      6.319002
  H      -0.602162     -2.711957      6.543785
  N      -3.995113     -2.470793      5.050119
  H      -4.536911     -2.684376      5.896572
  H      -4.462307     -1.657122      4.635699
  H      -3.097681     -2.113906      5.397684
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.039676537945
  N      -3.373674     -3.359336      1.839419
  C      -3.081233     -4.281325      0.738265
  C      -2.891196     -5.707701      1.237983
  N      -3.851894     -6.022234      2.322826
  C      -5.239544     -6.213499      1.812017
  C      -6.234943     -5.875872      2.906846
  N      -5.826795     -4.618344      3.561167
  Mo     -3.886006     -4.245331      3.615484
  N      -3.026907     -5.561656      4.925120
  C      -2.442556     -6.703084      4.220523
  C      -3.400832     -7.185166      3.138014
  H      -2.241689     -7.544680      4.909982
  H      -1.466886     -6.450202      3.763090
  H      -4.294508     -7.616841      3.609771
  H      -2.949109     -7.951924      2.481135
  H      -7.233873     -5.803898      2.444634
  H      -6.293418     -6.707267      3.639897
  H      -5.372253     -5.515841      0.975662
  H      -5.374766     -7.242635      1.430978
  H      -2.143564     -3.995326      0.223745
  H      -3.876459     -4.245220     -0.039398
  H      -1.888810     -5.809532      1.675621
  H      -2.989276     -6.435114      0.407947
  C      -4.215848     -1.024949      1.622317
  C      -3.025807     -1.976784      1.511249
  C      -1.841372     -1.437330      2.354429
  C      -0.660729     -2.357133      2.399119
  C      -0.674289     -3.490649      3.221921
  C       0.412255     -4.362826      3.276775
  C       1.525083     -4.141026      2.455971
  S       2.844177     -5.327387      2.484212
  C       4.287027     -4.338909      2.773196
  C       5.522137     -4.875474      2.378997
  C       6.704872     -4.191950      2.662915
  C       6.669633     -2.958208      3.316921
  C       5.436878     -2.419745      3.697291
  C       4.251953     -3.106380      3.440898
  C       1.543723     -3.027409      1.601447
  C       0.469515     -2.141667      1.594838
  C      -8.023807     -4.655599      4.784595
  C      -6.924105     -3.824201      4.115225
  C      -7.496500     -2.803221      3.084616
  C      -8.023752     -3.401251      1.815903
  C      -7.170858     -3.605578      0.721821
  C      -7.620012     -4.241167     -0.435488
  C      -8.952537     -4.660920     -0.536545
  S      -9.508083     -5.378809     -2.060686
  C     -10.285173     -6.891514     -1.552726
  C     -11.283938     -7.409789     -2.391431
  C     -11.885330     -8.631954     -2.090425
  C     -11.515991     -9.338796     -0.943812
  C     -10.527215     -8.815988     -0.104749
  C      -9.904988     -7.605638     -0.407032
  C      -9.828029     -4.430510      0.536704
  C      -9.360642     -3.820252      1.696135
  C      -4.612517     -5.629788      6.835135
  C      -3.150344     -5.706700      6.376123
  C      -2.290124     -4.719350      7.194662
  C      -0.805258     -4.785735      6.957259
  C      -0.112956     -6.005230      7.068015
  C       1.267600     -6.075974      6.919650
  C       2.012009     -4.908300      6.689117
  S       3.768581     -4.926368      6.453714
  C       4.346143     -6.108428      7.642031
  C       3.776035     -6.264702      8.914268
  C       4.330317     -7.168873      9.818028
  C       5.468113     -7.908269      9.478038
  C       6.043169     -7.742490      8.216540
  C       5.480737     -6.857782      7.295199
  C       1.337462     -3.687406      6.564831
  C      -0.053238     -3.639970      6.681270
  H      -4.667397     -1.083477      2.624180
  H      -3.917268      0.020732      1.447699
  H      -5.001153     -1.285006      0.898924
  H      -2.685863     -1.954928      0.457638
  H      -2.207039     -1.252587      3.378800
  H      -1.538307     -0.459063      1.947071
  H      -1.544309     -3.665054      3.871808
  H       0.409288     -5.195590      3.979750
  H       5.552864     -5.828966      1.848214
  H       7.659270     -4.622338      2.354114
  H       7.594309     -2.418806      3.526082
  H       5.396582     -1.460969      4.217578
  H       3.296418     -2.691758      3.764135
  H       2.406532     -2.852086      0.957526
  H       0.499283     -1.266140      0.940713
  H      -8.720638     -4.001107      5.329075
  H      -7.586307     -5.363879      5.502318
  H      -8.613050     -5.231360      4.057053
  H      -6.488125     -3.188744      4.905110
  H      -6.675388     -2.113876      2.838500
  H      -8.285888     -2.215676      3.583481
  H      -6.125932     -3.298103      0.802174
  H      -6.935873     -4.423951     -1.266113
  H     -11.593223     -6.848470     -3.275058
  H     -12.660628     -9.024582     -2.750770
  H     -11.996882    -10.287580     -0.702520
  H     -10.227181     -9.360714      0.792450
  H      -9.125579     -7.210296      0.245233
  H     -10.872746     -4.734797      0.457438
  H     -10.050231     -3.650113      2.526314
  H      -5.196961     -6.450242      6.396366
  H      -5.083521     -4.693495      6.498883
  H      -4.700551     -5.683823      7.931675
  H      -2.790700     -6.719357      6.641629
  H      -2.479655     -4.936797      8.261660
  H      -2.643813     -3.688916      7.034305
  H      -0.669216     -6.923119      7.270111
  H       1.777962     -7.037028      6.997642
  H       2.897510     -5.680096      9.190141
  H       3.875795     -7.287394     10.803402
  H       5.900265     -8.610780     10.191869
  H       6.926946     -8.318396      7.936250
  H       5.914307     -6.747694      6.299257
  H       1.903565     -2.774329      6.371726
  H      -0.563208     -2.678831      6.578264
  N      -4.013499     -2.430578      5.073633
  H      -4.553418     -2.649747      5.918960
  H      -4.487409     -1.622797      4.656552
  H      -3.117335     -2.069678      5.417201
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.041060582453
  N      -3.362494     -3.379666      1.871607
  C      -3.085511     -4.288645      0.762009
  C      -2.897161     -5.717453      1.251928
  N      -3.860682     -6.037640      2.328907
  C      -5.241419     -6.232385      1.811666
  C      -6.246992     -5.896623      2.898044
  N      -5.849686     -4.642606      3.557160
  Mo     -3.913066     -4.271469      3.626835
  N      -3.032234     -5.577126      4.925027
  C      -2.447182     -6.713559      4.219639
  C      -3.406734     -7.198392      3.139696
  H      -2.239278     -7.554144      4.907986
  H      -1.474299     -6.454181      3.759359
  H      -4.297200     -7.634382      3.613272
  H      -2.953802     -7.962185      2.479860
  H      -7.242447     -5.828191      2.427766
  H      -6.305989     -6.729311      3.629870
  H      -5.370175     -5.538165      0.972354
  H      -5.371955     -7.263135      1.432359
  H      -2.152508     -4.002767      0.238355
  H      -3.889622     -4.245552     -0.006870
  H      -1.895586     -5.821268      1.690491
  H      -2.993062     -6.440034      0.417302
  C      -4.209876     -1.045130      1.690351
  C      -3.018282     -1.994532      1.560225
  C      -1.830694     -1.462688      2.405099
  C      -0.648816     -2.380854      2.417828
  C      -0.649236     -3.515700      3.237971
  C       0.432039     -4.395165      3.258436
  C       1.525889     -4.174687      2.414101
  S       2.841525     -5.367685      2.396527
  C       4.291508     -4.403145      2.732482
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  C       6.710770     -4.285602      2.661762
  C       6.680963     -3.063657      3.336678
  C       5.450180     -2.515725      3.705335
  C       4.260962     -3.181120      3.416758
  C       1.532002     -3.055788      1.568604
  C       0.463191     -2.164864      1.589281
  C      -8.051630     -4.706506      4.772205
  C      -6.949426     -3.861662      4.122597
  C      -7.528439     -2.815317      3.119341
  C      -8.068536     -3.383333      1.842282
  C      -7.232663     -3.544502      0.728905
  C      -7.694905     -4.150199     -0.438272
  C      -9.022729     -4.584017     -0.527759
  S      -9.599239     -5.264207     -2.062570
  C     -10.313920     -6.819085     -1.591418
  C     -11.312318     -7.341750     -2.426718
  C     -11.865629     -8.592309     -2.156488
  C     -11.447273     -9.325122     -1.044183
  C     -10.459565     -8.798204     -0.208398
  C      -9.885831     -7.557719     -0.480115
  C      -9.881713     -4.395653      0.565228
  C      -9.402041     -3.813092      1.733048
  C      -4.609496     -5.641593      6.841699
  C      -3.149746     -5.717515      6.376351
  C      -2.283680     -4.720613      7.176333
  C      -0.799766     -4.800706      6.934223
  C      -0.111523     -6.021307      7.044129
  C       1.267219     -6.096582      6.885869
  C       2.012450     -4.933337      6.641194
  S       3.765561     -4.961344      6.373454
  C       4.374104     -6.053958      7.630974
  C       3.857763     -6.090147      8.933720
  C       4.435737     -6.924958      9.887102
  C       5.544089     -7.713047      9.564369
  C       6.065882     -7.666784      8.270778
  C       5.479630     -6.851846      7.302676
  C       1.342288     -3.711000      6.523479
  C      -0.045517     -3.657717      6.653562
  H      -4.643751     -1.109680      2.699256
  H      -3.916898      0.001413      1.515352
  H      -5.003560     -1.305375      0.977275
  H      -2.684014     -1.958749      0.504980
  H      -2.187258     -1.302406      3.436111
  H      -1.539142     -0.475493      2.012417
  H      -1.503110     -3.684206      3.908835
  H       0.435673     -5.236736      3.950310
  H       5.552788     -5.894000      1.803997
  H       7.663914     -4.723489      2.360953
  H       7.608632     -2.540335      3.570273
  H       5.413293     -1.564134      4.238238
  H       3.305980     -2.756086      3.724016
  H       2.382377     -2.881657      0.908194
  H       0.482940     -1.287241      0.938425
  H      -8.751427     -4.062018      5.323583
  H      -7.616631     -5.424919      5.480755
  H      -8.636914     -5.270883      4.033566
  H      -6.511488     -3.248864      4.929236
  H      -6.711082     -2.118283      2.884045
  H      -8.314492     -2.241897      3.638100
  H      -6.191557     -3.224181      0.798663
  H      -7.023343     -4.299381     -1.285397
  H     -11.659915     -6.761284     -3.282924
  H     -12.641133     -8.988072     -2.814134
  H     -11.889611    -10.297817     -0.826960
  H     -10.122222     -9.362305      0.662793
  H      -9.107294     -7.158270      0.169785
  H     -10.923473     -4.710994      0.494717
  H     -10.078392     -3.675732      2.579384
  H      -5.194608     -6.456688      6.395434
  H      -5.079734     -4.701546      6.517204
  H      -4.693572     -5.706860      7.937538
  H      -2.787834     -6.728119      6.646267
  H      -2.471969     -4.907130      8.249334
  H      -2.629422     -3.692703      6.988842
  H      -0.668267     -6.936604      7.253404
  H       1.775646     -7.058260      6.966345
  H       3.002759     -5.466340      9.195563
  H       4.022597     -6.950052     10.896831
  H       5.995270     -8.360456     10.316980
  H       6.926689     -8.281693      8.003657
  H       5.871053     -6.836094      6.284284
  H       1.908978     -2.799610      6.328152
  H      -0.552426     -2.695784      6.551623
  N      -4.046840     -2.446679      5.096957
  H      -4.594506     -2.674727      5.933932
  H      -4.520570     -1.643186      4.672615
  H      -3.153183     -2.087485      5.445184
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.042223333895
  N      -3.356928     -3.378938      1.918963
  C      -3.096749     -4.279625      0.800865
  C      -2.910371     -5.710520      1.285381
  N      -3.878920     -6.031089      2.357626
  C      -5.255362     -6.231828      1.832091
  C      -6.270932     -5.895375      2.909863
  N      -5.881116     -4.641024      3.571724
  Mo     -3.947710     -4.271483      3.653861
  N      -3.041470     -5.557569      4.946048
  C      -2.458040     -6.696695      4.244107
  C      -3.422815     -7.188778      3.170546
  H      -2.243367     -7.533963      4.934633
  H      -1.488344     -6.436674      3.776400
  H      -4.309502     -7.624682      3.651905
  H      -2.970975     -7.955633      2.513125
  H      -7.261899     -5.830539      2.429582
  H      -6.333449     -6.728713      3.641403
  H      -5.382695     -5.541930      0.988603
  H      -5.383028     -7.264597      1.456318
  H      -2.170226     -3.996193      0.264274
  H      -3.911081     -4.232921      0.041932
  H      -1.909036     -5.813706      1.724760
  H      -3.003059     -6.430958      0.448262
  C      -4.210587     -1.040402      1.745230
  C      -3.017847     -1.991138      1.614041
  C      -1.828766     -1.462248      2.462149
  C      -0.645198     -2.379132      2.445107
  C      -0.629761     -3.513649      3.266563
  C       0.446310     -4.400975      3.251572
  C       1.517603     -4.183648      2.378622
  S       2.832294     -5.378674      2.318484
  C       4.288044     -4.429818      2.679156
  C       5.519609     -4.988797      2.306405
  C       6.709079     -4.335490      2.625373
  C       6.686402     -3.114301      3.303412
  C       5.458465     -2.555412      3.664600
  C       4.263752     -3.207788      3.364211
  C       1.507506     -3.062506      1.535940
  C       0.443223     -2.166339      1.585155
  C      -8.094131     -4.708201      4.771945
  C      -6.985476     -3.862475      4.131835
  C      -7.561152     -2.812918      3.127444
  C      -8.087915     -3.381283      1.844176
  C      -7.239296     -3.538053      0.739179
  C      -7.687546     -4.140913     -0.435292
  C      -9.013274     -4.577835     -0.539137
  S      -9.575565     -5.256294     -2.081660
  C     -10.271408     -6.824189     -1.622380
  C     -11.238153     -7.369530     -2.480808
  C     -11.775192     -8.629051     -2.218003
  C     -11.371345     -9.349079     -1.091335
  C     -10.415451     -8.799822     -0.233128
  C      -9.858355     -7.549118     -0.496209
  C      -9.884643     -4.395772      0.545160
  C      -9.419355     -3.814265      1.720218
  C      -4.601333     -5.603252      6.880784
  C      -3.146294     -5.686096      6.400264
  C      -2.268326     -4.679077      7.175899
  C      -0.784678     -4.779327      6.929749
  C      -0.105983     -6.004322      7.045359
  C       1.271628     -6.091692      6.877084
  C       2.024130     -4.936819      6.615569
  S       3.775578     -4.986959      6.329668
  C       4.380429     -6.069962      7.599358
  C       3.835063     -6.115965      8.890262
  C       4.407330     -6.940249      9.857265
  C       5.537193     -7.707561      9.559618
  C       6.087106     -7.651703      8.277600
  C       5.508023     -6.846943      7.296243
  C       1.364275     -3.709336      6.495857
  C      -0.022146     -3.643337      6.637971
  H      -4.636506     -1.099747      2.757166
  H      -3.918741      0.005120      1.561186
  H      -5.006289     -1.306921      1.036802
  H      -2.683370     -1.947942      0.559112
  H      -2.178670     -1.326699      3.498710
  H      -1.547824     -0.466999      2.082468
  H      -1.465855     -3.675651      3.959200
  H       0.462689     -5.248472      3.937156
  H       5.542261     -5.934074      1.760581
  H       7.660208     -4.782478      2.330813
  H       7.617636     -2.600882      3.545774
  H       5.426744     -1.604173      4.198948
  H       3.310767     -2.772078      3.662672
  H       2.342035     -2.891918      0.854341
  H       0.449088     -1.288972      0.933399
  H      -8.800562     -4.061221      5.312222
  H      -7.666198     -5.422214      5.489882
  H      -8.670059     -5.277245      4.029471
  H      -6.552103     -3.254847      4.944989
  H      -6.744423     -2.112457      2.899988
  H      -8.353844     -2.244784      3.641904
  H      -6.199840     -3.215085      0.820692
  H      -7.006363     -4.284145     -1.275957
  H     -11.573663     -6.799813     -3.349332
  H     -12.525831     -9.042645     -2.893653
  H     -11.800324    -10.329507     -0.880849
  H     -10.090129     -9.353298      0.649688
  H      -9.104984     -7.131754      0.172067
  H     -10.924534     -4.714962      0.462395
  H     -10.105280     -3.680741      2.559623
  H      -5.193277     -6.412517      6.432516
  H      -5.068279     -4.657661      6.567832
  H      -4.674583     -5.676981      7.976924
  H      -2.784665     -6.694661      6.677767
  H      -2.455583     -4.828940      8.254971
  H      -2.602249     -3.654376      6.953456
  H      -0.667701     -6.913805      7.267118
  H       1.773316     -7.056361      6.963352
  H       2.962672     -5.508367      9.132596
  H       3.971761     -6.973250     10.857581
  H       5.983704     -8.346225     10.322812
  H       6.965349     -8.250372      8.030110
  H       5.922475     -6.823330      6.287377
  H       1.937370     -2.803722      6.291917
  H      -0.521749     -2.677792      6.532022
  N      -4.087489     -2.431897      5.121322
  H      -4.641041     -2.663233      5.952770
  H      -4.561355     -1.635831      4.684841
  H      -3.195125     -2.071715      5.470067
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.043135406359
  N      -3.367305     -3.363770      1.956078
  C      -3.136064     -4.258035      0.825531
  C      -2.954414     -5.692336      1.301720
  N      -3.921464     -6.008394      2.378578
  C      -5.300348     -6.209808      1.853950
  C      -6.315439     -5.871033      2.932714
  N      -5.919710     -4.617928      3.597227
  Mo     -3.986033     -4.256036      3.675462
  N      -3.052157     -5.529223      4.954292
  C      -2.481351     -6.674842      4.249676
  C      -3.462622     -7.167173      3.189709
  H      -2.261686     -7.511599      4.939322
  H      -1.516720     -6.420957      3.768477
  H      -4.344114     -7.596909      3.686309
  H      -3.021657     -7.940164      2.532199
  H      -7.305062     -5.802618      2.450178
  H      -6.382104     -6.706025      3.662113
  H      -5.431068     -5.520543      1.009630
  H      -5.432536     -7.242521      1.479807
  H      -2.219422     -3.980405      0.269787
  H      -3.965276     -4.203559      0.082970
  H      -1.950519     -5.799485      1.734250
  H      -3.053654     -6.409177      0.462592
  C      -4.219136     -1.017881      1.773157
  C      -3.029387     -1.975399      1.648440
  C      -1.833933     -1.451569      2.494444
  C      -0.650834     -2.370271      2.447177
  C      -0.618292     -3.504416      3.269404
  C       0.451147     -4.399263      3.219101
  C       1.497437     -4.185848      2.316129
  S       2.814253     -5.377185      2.224078
  C       4.261103     -4.435615      2.637327
  C       5.501899     -5.007963      2.315993
  C       6.683678     -4.359608      2.673231
  C       6.644737     -3.131176      3.339415
  C       5.408193     -2.560496      3.650321
  C       4.219426     -3.207056      3.310973
  C       1.469822     -3.064164      1.473351
  C       0.410401     -2.162763      1.552817
  C      -8.138954     -4.673947      4.791787
  C      -7.022529     -3.835329      4.153903
  C      -7.587153     -2.791239      3.137641
  C      -8.094061     -3.372416      1.851512
  C      -7.222415     -3.548838      0.766555
  C      -7.649446     -4.160368     -0.412226
  C      -8.976605     -4.587688     -0.539539
  S      -9.515444     -5.274658     -2.088265
  C     -10.190782     -6.855430     -1.637996
  C     -11.138360     -7.415754     -2.509119
  C     -11.660470     -8.683382     -2.251979
  C     -11.259926     -9.397430     -1.119455
  C     -10.322345     -8.833993     -0.249574
  C      -9.780602     -7.574137     -0.506089
  C      -9.870017     -4.389621      0.524572
  C      -9.425734     -3.799206      1.704640
  C      -4.587027     -5.567776      6.912135
  C      -3.138550     -5.659079      6.410623
  C      -2.241477     -4.658864      7.174502
  C      -0.759947     -4.784474      6.918260
  C      -0.103013     -6.023000      7.013983
  C       1.272031     -6.133719      6.831016
  C       2.043374     -4.989497      6.576678
  S       3.791135     -5.073494      6.269399
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  C       3.877114     -6.109913      8.869913
  C       4.450081     -6.912838      9.855683
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  C       6.082198     -7.719836      8.270313
  C       5.502779     -6.936181      7.271283
  C       1.406067     -3.747897      6.476919
  C       0.021451     -3.658111      6.633926
  H      -4.642691     -1.062202      2.786090
  H      -3.921944      0.023415      1.573511
  H      -5.015623     -1.291393      1.067879
  H      -2.695567     -1.931437      0.593500
  H      -2.174567     -1.337315      3.536346
  H      -1.559463     -0.450841      2.124824
  H      -1.434577     -3.660100      3.983872
  H       0.485681     -5.249138      3.901687
  H       5.537575     -5.959989      1.782302
  H       7.642079     -4.816184      2.418868
  H       7.570322     -2.622568      3.612518
  H       5.363499     -1.605024      4.176524
  H       3.258882     -2.762300      3.572831
  H       2.286702     -2.897351      0.769595
  H       0.400867     -1.285895      0.900083
  H      -8.848361     -4.018438      5.318389
  H      -7.719560     -5.381023      5.522091
  H      -8.708308     -5.250081      4.049333
  H      -6.591435     -3.225835      4.966793
  H      -6.765634     -2.094800      2.913458
  H      -8.386011     -2.219511      3.638445
  H      -6.182165     -3.233201      0.867794
  H      -6.951628     -4.314742     -1.237181
  H     -11.469772     -6.851627     -3.383149
  H     -12.396262     -9.108558     -2.937028
  H     -11.676967    -10.384325     -0.914148
  H      -9.999440     -9.382560      0.637441
  H      -9.041878     -7.145961      0.171430
  H     -10.910237     -4.702416      0.422150
  H     -10.129055     -3.651949      2.527455
  H      -5.191428     -6.364036      6.456335
  H      -5.047063     -4.611628      6.621614
  H      -4.645591     -5.660936      8.007653
  H      -2.781801     -6.670698      6.682764
  H      -2.424162     -4.793027      8.256273
  H      -2.560774     -3.632840      6.937389
  H      -0.678940     -6.925301      7.230128
  H       1.756330     -7.108720      6.899714
  H       3.023971     -5.473573      9.107042
  H       4.033737     -6.899723     10.864845
  H       6.003078     -8.338833     10.341485
  H       6.941845     -8.347383      8.028234
  H       5.899128     -6.956581      6.254578
  H       1.995119     -2.851511      6.274922
  H      -0.460965     -2.681901      6.543063
  N      -4.111984     -2.405498      5.132395
  H      -4.662867     -2.633138      5.965889
  H      -4.586120     -1.615221      4.687558
  H      -3.215367     -2.047112      5.471424
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.043836320279
  N      -3.353231     -3.365010      1.962967
  C      -3.144698     -4.263587      0.827701
  C      -2.961839     -5.696824      1.307434
  N      -3.926994     -6.004412      2.391370
  C      -5.306674     -6.222250      1.867009
  C      -6.324536     -5.878143      2.942544
  N      -5.931328     -4.615594      3.599036
  Mo     -3.998069     -4.247054      3.673808
  N      -3.035125     -5.492754      4.953159
  C      -2.468584     -6.648945      4.257121
  C      -3.460547     -7.154904      3.212555
  H      -2.243591     -7.478338      4.953606
  H      -1.508458     -6.401225      3.764688
  H      -4.336365     -7.576816      3.725702
  H      -3.025509     -7.938005      2.563367
  H      -7.313279     -5.818160      2.457151
  H      -6.390337     -6.707639      3.677759
  H      -5.443847     -5.542667      1.015949
  H      -5.434038     -7.259232      1.503974
  H      -2.237825     -3.991793      0.254191
  H      -3.985874     -4.210497      0.098811
  H      -1.956001     -5.800064      1.736445
  H      -3.063176     -6.417397      0.472468
  C      -4.209126     -1.015916      1.734571
  C      -3.019780     -1.977981      1.636303
  C      -1.824690     -1.444469      2.478477
  C      -0.637351     -2.358867      2.419578
  C      -0.583114     -3.482303      3.255394
  C       0.486167     -4.376966      3.187515
  C       1.507902     -4.172616      2.254718
  S       2.832813     -5.353594      2.148862
  C       4.261362     -4.410305      2.618713
  C       5.513709     -4.984554      2.345317
  C       6.681723     -4.334286      2.743517
  C       6.618293     -3.102487      3.403242
  C       5.370891     -2.531125      3.666870
  C       4.194314     -3.179079      3.286304
  C       1.457251     -3.062275      1.396916
  C       0.397769     -2.161190      1.493236
  C      -8.144062     -4.686164      4.805459
  C      -7.036840     -3.839724      4.162066
  C      -7.615974     -2.793594      3.153620
  C      -8.134648     -3.369041      1.868901
  C      -7.278445     -3.519388      0.766760
  C      -7.716137     -4.122612     -0.413625
  C      -9.039975     -4.565557     -0.524083
  S      -9.597628     -5.243593     -2.070671
  C     -10.204777     -6.854446     -1.627216
  C     -11.136400     -7.446614     -2.495308
  C     -11.606392     -8.735792     -2.241660
  C     -11.169450     -9.440260     -1.115895
  C     -10.247380     -8.845454     -0.249420
  C      -9.757386     -7.563065     -0.502351
  C      -9.919334     -4.392071      0.556434
  C      -9.463891     -3.809418      1.736934
  C      -4.551264     -5.516757      6.927780
  C      -3.107095     -5.613753      6.412152
  C      -2.201583     -4.611537      7.163255
  C      -0.720377     -4.753557      6.908423
  C      -0.080727     -6.001909      6.995656
  C       1.293510     -6.130189      6.813766
  C       2.080833     -4.994476      6.570787
  S       3.829597     -5.107477      6.276191
  C       4.396378     -6.185590      7.570422
  C       3.813313     -6.220621      8.846742
  C       4.352506     -7.045938      9.834041
  C       5.484155     -7.825093      9.570666
  C       6.070555     -7.779645      8.303159
  C       5.526094     -6.973440      7.301476
  C       1.461665     -3.742288      6.478798
  C       0.076853     -3.635094      6.633716
  H      -4.640045     -1.030836      2.744996
  H      -3.906498      0.018293      1.507498
  H      -5.000708     -1.306376      1.030634
  H      -2.680439     -1.946267      0.582887
  H      -2.161681     -1.338626      3.522088
  H      -1.557796     -0.442067      2.108077
  H      -1.383568     -3.631716      3.986989
  H       0.544451     -5.219616      3.878012
  H       5.568544     -5.940425      1.819853
  H       7.649198     -4.791729      2.526975
  H       7.533463     -2.592982      3.708511
  H       5.306571     -1.574565      4.189425
  H       3.224849     -2.734405      3.515335
  H       2.255707     -2.903778      0.670358
  H       0.368611     -1.293117      0.829056
  H      -8.855817     -4.033359      5.332918
  H      -7.717003     -5.388467      5.536343
  H      -8.710587     -5.268516      4.065235
  H      -6.605688     -3.229107      4.974111
  H      -6.800001     -2.091807      2.923887
  H      -8.413094     -2.230070      3.666409
  H      -6.241416     -3.188852      0.855070
  H      -7.030665     -4.257169     -1.252523
  H     -11.495015     -6.890936     -3.364224
  H     -12.330289     -9.185944     -2.923721
  H     -11.546374    -10.443946     -0.913542
  H      -9.895969     -9.386190      0.631763
  H      -9.030437     -7.110285      0.172416
  H     -10.956885     -4.717648      0.466342
  H     -10.156411     -3.681523      2.572383
  H      -5.163654     -6.305816      6.469286
  H      -5.007266     -4.554582      6.650331
  H      -4.599186     -5.620580      8.022889
  H      -2.751418     -6.624733      6.686824
  H      -2.385362     -4.730019      8.246402
  H      -2.513118     -3.586911      6.908150
  H      -0.668995     -6.898371      7.203895
  H       1.764155     -7.112498      6.874146
  H       2.939348     -5.604845      9.062355
  H       3.888966     -7.070508     10.822401
  H       5.903836     -8.464697     10.348730
  H       6.950353     -8.387481      8.083279
  H       5.970428     -6.955500      6.304308
  H       2.065262     -2.853907      6.282784
  H      -0.391640     -2.650966      6.550699
  N      -4.126675     -2.380696      5.101259
  H      -4.673748     -2.598258      5.939636
  H      -4.605148     -1.601845      4.642225
  H      -3.228659     -2.015068      5.429171
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.044444794057
  N      -3.360034     -3.356270      1.980516
  C      -3.184039     -4.252810      0.835713
  C      -3.004318     -5.688647      1.307191
  N      -3.963300     -5.993351      2.398767
  C      -5.345742     -6.213826      1.880034
  C      -6.360007     -5.867167      2.957956
  N      -5.960348     -4.604496      3.614476
  Mo     -4.025170     -4.237550      3.682528
  N      -3.039129     -5.476488      4.948774
  C      -2.486316     -6.639185      4.248978
  C      -3.493198     -7.143836      3.218799
  H      -2.258245     -7.467290      4.945474
  H      -1.530391     -6.397147      3.746078
  H      -4.365827     -7.556497      3.744530
  H      -3.071417     -7.932555      2.567669
  H      -7.349267     -5.802843      2.473725
  H      -6.429409     -6.695579      3.693307
  H      -5.484615     -5.535929      1.027995
  H      -5.473084     -7.251568      1.519816
  H      -2.286879     -3.985969      0.245131
  H      -4.039447     -4.189364      0.125020
  H      -1.996177     -5.798807      1.729267
  H      -3.116536     -6.406148      0.471537
  C      -4.214597     -1.006731      1.736708
  C      -3.026837     -1.970513      1.646723
  C      -1.829911     -1.437324      2.484176
  C      -0.639456     -2.346691      2.409929
  C      -0.563104     -3.464612      3.250919
  C       0.504616     -4.358909      3.161923
  C       1.502249     -4.159097      2.201798
  S       2.830668     -5.333337      2.070225
  C       4.245119     -4.406854      2.611407
  C       5.502887     -4.991830      2.389266
  C       6.658667     -4.353912      2.838548
  C       6.579111     -3.124243      3.500260
  C       5.327272     -2.542047      3.711870
  C       4.161918     -3.176651      3.278070
  C       1.428946     -3.054616      1.338549
  C       0.371502     -2.153840      1.456368
  C      -8.171731     -4.666581      4.824336
  C      -7.063444     -3.824982      4.178336
  C      -7.635314     -2.779405      3.166625
  C      -8.149405     -3.355820      1.881175
  C      -7.287587     -3.512941      0.784716
  C      -7.720855     -4.117091     -0.396575
  C      -9.045835     -4.554651     -0.513492
  S      -9.598924     -5.234879     -2.059997
  C     -10.156798     -6.864052     -1.620166
  C     -11.053903     -7.490538     -2.500277
  C     -11.483478     -8.793909     -2.248698
  C     -11.041020     -9.478991     -1.113374
  C     -10.153890     -8.849847     -0.234928
  C      -9.703970     -7.552625     -0.485381
  C      -9.930024     -4.376638      0.562329
  C      -9.479025     -3.792826      1.743524
  C      -4.525078     -5.480779      6.947620
  C      -3.090313     -5.592907      6.409592
  C      -2.164738     -4.596620      7.140741
  C      -0.688420     -4.759615      6.870980
  C      -0.069978     -6.020073      6.936610
  C       1.299767     -6.169961      6.741564
  C       2.104774     -5.045376      6.506418
  S       3.849060     -5.191596      6.201540
  C       4.405196     -6.234153      7.529068
  C       3.831107     -6.214878      8.809569
  C       4.361563     -7.016391      9.820506
  C       5.475815     -7.826108      9.576458
  C       6.053466     -7.834921      8.304447
  C       5.517445     -7.052740      7.279685
  C       1.507175     -3.781089      6.437383
  C       0.125580     -3.652035      6.604007
  H      -4.645058     -1.001187      2.747955
  H      -3.910679      0.022730      1.490560
  H      -5.008719     -1.307519      1.039778
  H      -2.687158     -1.945105      0.593229
  H      -2.160385     -1.341450      3.530611
  H      -1.569012     -0.431262      2.119460
  H      -1.348659     -3.614962      3.997739
  H       0.581564     -5.199447      3.853061
  H       5.571148     -5.947298      1.864631
  H       7.630198     -4.819848      2.661860
  H       7.485295     -2.624754      3.846046
  H       5.249456     -1.586149      4.233842
  H       3.188862     -2.721727      3.465008
  H       2.208499     -2.900814      0.590747
  H       0.324015     -1.290339      0.787271
  H      -8.884138     -4.010538      5.346783
  H      -7.746098     -5.364767      5.559877
  H      -8.736840     -5.253107      4.086431
  H      -6.630289     -3.212712      4.988419
  H      -6.815483     -2.081223      2.938422
  H      -8.432540     -2.211756      3.674821
  H      -6.249696     -3.186395      0.878399
  H      -7.031598     -4.256866     -1.231415
  H     -11.417085     -6.950615     -3.377165
  H     -12.180847     -9.270974     -2.940058
  H     -11.387179    -10.494024     -0.912855
  H      -9.798431     -9.374965      0.654035
  H      -9.003659     -7.072766      0.199017
  H     -10.968109     -4.699116      0.467284
  H     -10.175518     -3.661134      2.575092
  H      -5.155996     -6.255450      6.490005
  H      -4.971799     -4.508861      6.689084
  H      -4.557554     -5.596034      8.042223
  H      -2.740500     -6.606352      6.681356
  H      -2.338224     -4.703727      8.226774
  H      -2.467451     -3.570064      6.880001
  H      -0.671818     -6.908813      7.137788
  H       1.753686     -7.161078      6.785148
  H       2.970809     -5.575259      9.010138
  H       3.904908     -6.998286     10.812190
  H       5.888494     -8.447487     10.372768
  H       6.919337     -8.467487      8.099457
  H       5.954558     -7.078002      6.279687
  H       2.125762     -2.901374      6.251293
  H      -0.326058     -2.658695      6.539466
  N      -4.148185     -2.371458      5.108129
  H      -4.690615     -2.585719      5.950658
  H      -4.629706     -1.594812      4.648354
  H      -3.248500     -2.004199      5.429888
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.044982034216
  N      -3.371335     -3.344827      1.968237
  C      -3.235389     -4.245105      0.819486
  C      -3.061085     -5.681592      1.287189
  N      -4.007141     -5.976950      2.392904
  C      -5.395658     -6.196806      1.891000
  C      -6.397992     -5.839599      2.976269
  N      -5.983892     -4.577604      3.625637
  Mo     -4.044650     -4.216274      3.671858
  N      -3.036737     -5.450987      4.925272
  C      -2.503811     -6.621435      4.221915
  C      -3.531597     -7.124272      3.213097
  H      -2.272539     -7.447135      4.919887
  H      -1.553125     -6.387923      3.705025
  H      -4.399619     -7.522303      3.757041
  H      -3.129673     -7.921723      2.560089
  H      -7.390674     -5.766984      2.500436
  H      -6.469882     -6.663260      3.715955
  H      -5.538527     -5.523235      1.036478
  H      -5.526827     -7.236423      1.538318
  H      -2.349330     -3.986798      0.208680
  H      -4.107153     -4.170829      0.130855
  H      -2.048822     -5.801957      1.696664
  H      -3.192916     -6.398307      0.454094
  C      -4.225920     -0.998354      1.709774
  C      -3.039380     -1.962156      1.621426
  C      -1.839187     -1.427559      2.449358
  C      -0.645098     -2.330644      2.360187
  C      -0.542753     -3.440500      3.207821
  C       0.522959     -4.332908      3.099235
  C       1.498861     -4.135081      2.116562
  S       2.838926     -5.294237      1.969933
  C       4.224318     -4.386020      2.609385
  C       5.489133     -4.977590      2.457029
  C       6.619913     -4.351948      2.978572
  C       6.509930     -3.128773      3.646973
  C       5.252309     -2.539947      3.789029
  C       4.111001     -3.161255      3.279913
  C       1.402672     -3.036904      1.249060
  C       0.343192     -2.141157      1.382419
  C      -8.180777     -4.624481      4.860395
  C      -7.077718     -3.790904      4.197616
  C      -7.652594     -2.747604      3.186535
  C      -8.178712     -3.325484      1.907534
  C      -7.327288     -3.487543      0.804597
  C      -7.772439     -4.093241     -0.370610
  C      -9.098327     -4.530523     -0.474094
  S      -9.667249     -5.219313     -2.010190
  C     -10.104253     -6.886763     -1.578297
  C     -11.000483     -7.551760     -2.429934
  C     -11.340170     -8.881822     -2.184345
  C     -10.806966     -9.557705     -1.083705
  C      -9.920331     -8.890945     -0.233945
  C      -9.561036     -7.565340     -0.478474
  C      -9.971788     -4.348596      0.609372
  C      -9.509603     -3.761480      1.783617
  C      -4.494373     -5.431973      6.944774
  C      -3.069207     -5.563217      6.387273
  C      -2.121887     -4.576671      7.102209
  C      -0.649377     -4.762130      6.825662
  C      -0.055201     -6.035708      6.865870
  C       1.311079     -6.208131      6.670635
  C       2.138683     -5.094914      6.462578
  S       3.881920     -5.275519      6.170398
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  C       3.823252     -6.269913      8.789318
  C       4.329586     -7.070546      9.812217
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  C       6.015645     -7.938183      8.319238
  C       5.504044     -7.156108      7.282858
  C       1.565277     -3.818776      6.418166
  C       0.186344     -3.666305      6.583184
  H      -4.648394     -0.971115      2.724756
  H      -3.925061      0.026342      1.441230
  H      -5.027801     -1.311092      1.027247
  H      -2.704096     -1.946555      0.566330
  H      -2.160616     -1.338038      3.499205
  H      -1.584733     -0.418412      2.088829
  H      -1.311730     -3.593955      3.969860
  H       0.618346     -5.170388      3.790715
  H       5.581914     -5.929762      1.930545
  H       7.596867     -4.823315      2.855687
  H       7.397236     -2.639761      4.050944
  H       5.149800     -1.588145      4.313810
  H       3.132813     -2.699783      3.411776
  H       2.165645     -2.885003      0.484181
  H       0.277162     -1.282338      0.709214
  H      -8.887474     -3.964682      5.385185
  H      -7.747801     -5.317429      5.596151
  H      -8.753628     -5.215722      4.132742
  H      -6.633121     -3.174840      4.998814
  H      -6.831198     -2.054231      2.949917
  H      -8.443279     -2.173794      3.697942
  H      -6.288421     -3.162159      0.888111
  H      -7.092012     -4.236980     -1.211649
  H     -11.433733     -7.020792     -3.279820
  H     -12.038210     -9.388573     -2.853207
  H     -11.082782    -10.594710     -0.887928
  H      -9.494246     -9.408286      0.627860
  H      -8.859948     -7.056054      0.182813
  H     -11.010699     -4.670803      0.524901
  H     -10.197896     -3.627026      2.621229
  H      -5.146197     -6.189118      6.488065
  H      -4.927155     -4.449276      6.705527
  H      -4.514150     -5.558538      8.038303
  H      -2.730053     -6.580616      6.656368
  H      -2.288599     -4.675574      8.190236
  H      -2.413285     -3.546838      6.840602
  H      -0.674144     -6.916250      7.047222
  H       1.745660     -7.208642      6.693315
  H       2.974602     -5.611452      8.976460
  H       3.865740     -7.032858     10.799756
  H       5.822129     -8.526315     10.391494
  H       6.869810     -8.590242      8.127729
  H       5.948324     -7.201216      6.287144
  H       2.202254     -2.948324      6.254791
  H      -0.245348     -2.663363      6.539727
  N      -4.146829     -2.350610      5.084473
  H      -4.679639     -2.551187      5.936883
  H      -4.630382     -1.574416      4.625128
  H      -3.242567     -1.983185      5.393486
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.045394284547
  N      -3.376213     -3.339474      1.946323
  C      -3.267307     -4.244322      0.797803
  C      -3.099673     -5.680255      1.265089
  N      -4.036845     -5.967394      2.380959
  C      -5.430335     -6.186905      1.893323
  C      -6.423073     -5.819408      2.983740
  N      -5.998581     -4.557131      3.625108
  Mo     -4.055999     -4.199492      3.653939
  N      -3.033206     -5.431671      4.899444
  C      -2.513117     -6.606691      4.194736
  C      -3.556260     -7.110257      3.203488
  H      -2.277749     -7.429608      4.894860
  H      -1.566730     -6.378278      3.667038
  H      -4.420026     -7.496638      3.762517
  H      -3.169545     -7.915374      2.550417
  H      -7.418740     -5.741011      2.515170
  H      -6.496317     -6.638327      3.728538
  H      -5.577252     -5.518466      1.035311
  H      -5.564121     -7.228915      1.548502
  H      -2.387571     -3.993188      0.174811
  H      -4.148822     -4.162019      0.122895
  H      -2.084743     -5.809440      1.665452
  H      -3.246399     -6.396748      0.434160
  C      -4.232696     -0.995908      1.671696
  C      -3.045934     -1.959162      1.587893
  C      -1.845757     -1.421021      2.410878
  C      -0.646861     -2.317341      2.313399
  C      -0.522029     -3.418557      3.169075
  C       0.546230     -4.305509      3.051725
  C       1.509217     -4.106931      2.056138
  S       2.867269     -5.245662      1.908617
  C       4.213449     -4.350317      2.644036
  C       5.486130     -4.937661      2.552815
  C       6.585326     -4.317021      3.142207
  C       6.436735     -3.103952      3.821613
  C       5.172226     -2.519356      3.903119
  C       4.061921     -3.134739      3.323006
  C       1.393389     -3.016155      1.182685
  C       0.326884     -2.129012      1.320544
  C      -8.184588     -4.592181      4.877126
  C      -7.085660     -3.764136      4.201526
  C      -7.664719     -2.723612      3.190073
  C      -8.199515     -3.304927      1.916639
  C      -7.356965     -3.466997      0.807002
  C      -7.810966     -4.075434     -0.362948
  C      -9.135768     -4.519253     -0.453488
  S      -9.717748     -5.226540     -1.976029
  C     -10.078562     -6.907508     -1.526993
  C     -10.918893     -7.632716     -2.386379
  C     -11.196585     -8.973579     -2.122933
  C     -10.656788     -9.601380     -0.997288
  C      -9.826554     -8.874748     -0.140044
  C      -9.529310     -7.537268     -0.401717
  C      -9.999725     -4.338547      0.637628
  C      -9.530035     -3.745348      1.805527
  C      -4.468398     -5.389709      6.936872
  C      -3.052295     -5.540085      6.362350
  C      -2.084291     -4.564746      7.064121
  C      -0.615546     -4.769783      6.781131
  C      -0.040679     -6.053345      6.794696
  C       1.322990     -6.242309      6.597614
  C       2.168522     -5.137618      6.415257
  S       3.910907     -5.343736      6.132930
  C       4.409689     -6.387824      7.481488
  C       3.816425     -6.337753      8.751438
  C       4.302782     -7.145356      9.778266
  C       5.392173     -7.994461      9.561611
  C       5.989599     -8.035043      8.300022
  C       5.498157     -7.245381      7.259950
  C       1.613992     -3.853059      6.396615
  C       0.237482     -3.682800      6.562051
  H      -4.647918     -0.950941      2.689233
  H      -3.936652      0.025323      1.384221
  H      -5.040724     -1.320074      1.001884
  H      -2.711729     -1.953025      0.532349
  H      -2.162046     -1.335257      3.462681
  H      -1.596982     -0.408975      2.054013
  H      -1.279379     -3.576996      3.940873
  H       0.655483     -5.139332      3.745616
  H       5.609382     -5.883512      2.021039
  H       7.568522     -4.785433      3.066445
  H       7.299728     -2.620078      4.280708
  H       5.039109     -1.574531      4.433769
  H       3.077688     -2.674383      3.404214
  H       2.146741     -2.863349      0.408453
  H       0.245610     -1.275463      0.642276
  H      -8.887734     -3.930436      5.404195
  H      -7.744934     -5.281194      5.612653
  H      -8.763190     -5.187258      4.157103
  H      -6.632700     -3.144534      4.995309
  H      -6.843615     -2.032192      2.946854
  H      -8.451324     -2.145891      3.703585
  H      -6.318552     -3.137820      0.880828
  H      -7.138571     -4.218869     -1.210479
  H     -11.357909     -7.140074     -3.256244
  H     -11.851686     -9.527427     -2.797976
  H     -10.884655    -10.647394     -0.788060
  H      -9.396667     -9.353801      0.741876
  H      -8.871720     -6.980525      0.266259
  H     -11.037634     -4.666725      0.563244
  H     -10.211164     -3.611351      2.649082
  H      -5.140014     -6.129895      6.481212
  H      -4.886478     -4.396803      6.715457
  H      -4.477589     -5.526632      8.029388
  H      -2.724657     -6.561835      6.629210
  H      -2.244067     -4.657551      8.154177
  H      -2.364289     -3.531488      6.803623
  H      -0.673093     -6.927991      6.956845
  H       1.742377     -7.249593      6.598833
  H       2.974606     -5.668542      8.931349
  H       3.830508     -7.102009     10.761634
  H       5.769898     -8.621868     10.370159
  H       6.836242     -8.698897      8.115450
  H       5.950344     -7.297301      6.268026
  H       2.265206     -2.989372      6.254634
  H      -0.178738     -2.672609      6.538495
  N      -4.140903     -2.335703      5.051310
  H      -4.666462     -2.520059      5.912423
  H      -4.624251     -1.558990      4.591644
  H      -3.233032     -1.967639      5.350596
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.045731923286
  N      -3.396944     -3.328741      1.941585
  C      -3.310253     -4.237656      0.795302
  C      -3.153977     -5.673085      1.265555
  N      -4.085941     -5.948547      2.388498
  C      -5.483582     -6.161942      1.912319
  C      -6.467740     -5.779930      3.005488
  N      -6.031577     -4.518264      3.638607
  Mo     -4.085801     -4.172640      3.653260
  N      -3.056264     -5.403333      4.894803
  C      -2.548760     -6.583801      4.191893
  C      -3.605358     -7.087660      3.215237
  H      -2.310269     -7.403662      4.894689
  H      -1.606174     -6.362356      3.654123
  H      -4.465911     -7.462389      3.787208
  H      -3.232495     -7.901265      2.564333
  H      -7.465059     -5.695329      2.541554
  H      -6.544337     -6.594329      3.755216
  H      -5.631831     -5.499315      1.049854
  H      -5.625125     -7.205867      1.576060
  H      -2.433843     -3.996822      0.163450
  H      -4.197806     -4.147157      0.129146
  H      -2.137409     -5.811952      1.658404
  H      -3.313827     -6.389856      0.437091
  C      -4.245052     -0.982928      1.654625
  C      -3.062366     -1.951870      1.574295
  C      -1.859041     -1.415462      2.392709
  C      -0.661266     -2.312224      2.284860
  C      -0.521528     -3.406613      3.147755
  C       0.545662     -4.293941      3.020528
  C       1.495345     -4.100183      2.010551
  S       2.859651     -5.231423      1.851349
  C       4.188359     -4.356385      2.642384
  C       5.460464     -4.948673      2.578848
  C       6.546318     -4.338872      3.202814
  C       6.385180     -3.132527      3.891712
  C       5.121501     -2.543677      3.946940
  C       4.024186     -3.147656      3.330463
  C       1.364560     -3.016164      1.131617
  C       0.297557     -2.130392      1.276513
  C      -8.211215     -4.533075      4.901668
  C      -7.110217     -3.715013      4.216645
  C      -7.689006     -2.675699      3.203035
  C      -8.229687     -3.262723      1.934882
  C      -7.391080     -3.431320      0.823021
  C      -7.848974     -4.048316     -0.340549
  C      -9.172542     -4.497417     -0.421414
  S      -9.760058     -5.234309     -1.927950
  C      -9.963827     -6.941887     -1.478753
  C     -10.773398     -7.730889     -2.311285
  C     -10.933372     -9.090040     -2.044135
  C     -10.303849     -9.675158     -0.942014
  C      -9.503802     -8.886000     -0.112044
  C      -9.325295     -7.527973     -0.377012
  C     -10.032978     -4.308522      0.671053
  C      -9.560564     -3.704083      1.832223
  C      -4.471445     -5.327535      6.947158
  C      -3.064513     -5.503114      6.358479
  C      -2.075908     -4.537981      7.044722
  C      -0.611832     -4.764369      6.755416
  C      -0.053614     -6.055199      6.752050
  C       1.307363     -6.258497      6.550372
  C       2.166993     -5.162579      6.379868
  S       3.906662     -5.390508      6.094847
  C       4.387462     -6.457789      7.431799
  C       3.777392     -6.429126      8.694478
  C       4.249025     -7.254832      9.713950
  C       5.340274     -8.101535      9.497632
  C       5.954350     -8.121363      8.243303
  C       5.477769     -7.313337      7.210509
  C       1.628722     -3.871561      6.378315
  C       0.255048     -3.685760      6.547973
  H      -4.650305     -0.923561      2.675097
  H      -3.949641      0.034061      1.351726
  H      -5.060397     -1.313165      0.996965
  H      -2.729481     -1.954416      0.518339
  H      -2.168403     -1.332013      3.446508
  H      -1.611999     -0.402070      2.038162
  H      -1.268101     -3.564754      3.930327
  H       0.662063     -5.126748      3.715317
  H       5.593625     -5.890200      2.041793
  H       7.529006     -4.811264      3.148207
  H       7.237742     -2.658248      4.379383
  H       4.978554     -1.603643      4.483591
  H       3.040748     -2.682042      3.387242
  H       2.107394     -2.867310      0.346553
  H       0.204767     -1.282566      0.592661
  H      -8.908537     -3.865622      5.429256
  H      -7.770982     -5.220928      5.638012
  H      -8.796634     -5.128296      4.187334
  H      -6.648404     -3.095054      5.004827
  H      -6.866360     -1.988158      2.954267
  H      -8.471573     -2.092256      3.716119
  H      -6.352651     -3.101260      0.890783
  H      -7.180152     -4.197060     -1.190000
  H     -11.281577     -7.273848     -3.162849
  H     -11.565829     -9.693239     -2.698141
  H     -10.438872    -10.736676     -0.730374
  H      -9.005055     -9.330853      0.751375
  H      -8.691080     -6.921717      0.270368
  H     -11.069910     -4.641204      0.603178
  H     -10.238385     -3.564283      2.677431
  H      -5.162895     -6.050470      6.493581
  H      -4.870890     -4.324242      6.739067
  H      -4.472299     -5.471543      8.038757
  H      -2.750804     -6.528796      6.627809
  H      -2.228756     -4.617568      8.137127
  H      -2.341971     -3.502845      6.777432
  H      -0.696465     -6.923903      6.905056
  H       1.714101     -7.270596      6.538298
  H       2.933428     -5.762537      8.874404
  H       3.763414     -7.227807     10.691401
  H       5.706518     -8.743112     10.300313
  H       6.802637     -8.783044      8.058494
  H       5.943254     -7.349661      6.224030
  H       2.290364     -3.014387      6.245487
  H      -0.148638     -2.670247      6.535559
  N      -4.145176     -2.306833      5.035210
  H      -4.667094     -2.473136      5.902558
  H      -4.622606     -1.527741      4.573033
  H      -3.232443     -1.943528      5.326702
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.046060601521
  N      -3.423217     -3.319780      1.937470
  C      -3.351037     -4.232429      0.794326
  C      -3.205146     -5.667216      1.269780
  N      -4.133587     -5.931660      2.397869
  C      -5.534356     -6.138220      1.930896
  C      -6.511353     -5.742662      3.025835
  N      -6.066335     -4.480718      3.651052
  Mo     -4.118377     -4.147194      3.654202
  N      -3.086529     -5.376130      4.895573
  C      -2.587874     -6.561161      4.195956
  C      -3.653985     -7.066962      3.229834
  H      -2.345896     -7.377908      4.901244
  H      -1.648687     -6.345955      3.649689
  H      -4.511861     -7.433173      3.811517
  H      -3.290808     -7.887901      2.582430
  H      -7.509902     -5.655017      2.565172
  H      -6.589671     -6.553420      3.779748
  H      -5.683692     -5.481429      1.063984
  H      -5.684910     -7.183678      1.602637
  H      -2.475800     -4.001591      0.157075
  H      -4.241343     -4.136357      0.132201
  H      -2.187230     -5.813469      1.656197
  H      -3.374646     -6.384953      0.443825
  C      -4.260516     -0.969635      1.642774
  C      -3.082713     -1.945671      1.564553
  C      -1.875703     -1.412734      2.379981
  C      -0.680196     -2.311633      2.263241
  C      -0.531012     -3.401483      3.131124
  C       0.535251     -4.289665      2.996913
  C       1.476286     -4.099342      1.977986
  S       2.843807     -5.226515      1.809177
  C       4.165789     -4.366614      2.628558
  C       5.433205     -4.970769      2.586238
  C       6.514446     -4.370189      3.227068
  C       6.353446     -3.161339      3.912086
  C       5.094109     -2.561861      3.948365
  C       4.000729     -3.156915      3.315455
  C       1.335311     -3.020042      1.095106
  C       0.267881     -2.135022      1.244179
  C      -8.240459     -4.478887      4.923954
  C      -7.137659     -3.668923      4.231002
  C      -7.718687     -2.630311      3.216491
  C      -8.262776     -3.223680      1.952681
  C      -7.425651     -3.395716      0.839818
  C      -7.883668     -4.021661     -0.318638
  C      -9.204197     -4.480783     -0.391653
  S      -9.791417     -5.252671     -1.881574
  C      -9.842928     -6.972615     -1.432296
  C     -10.566623     -7.833347     -2.273214
  C     -10.607451     -9.200852     -2.003781
  C      -9.941928     -9.725349     -0.891854
  C      -9.227188     -8.865749     -0.054071
  C      -9.168736     -7.497091     -0.320302
  C     -10.063841     -4.286672      0.700393
  C      -9.592856     -3.668858      1.855817
  C      -4.487962     -5.265048      6.957431
  C      -3.088605     -5.466607      6.359882
  C      -2.081894     -4.511512      7.033961
  C      -0.621713     -4.759649      6.742725
  C      -0.078969     -6.056589      6.728874
  C       1.280030     -6.273670      6.525529
  C       2.152909     -5.186656      6.364436
  S       3.889215     -5.431489      6.071532
  C       4.364481     -6.523336      7.390523
  C       3.757675     -6.510873      8.655368
  C       4.226333     -7.356071      9.660645
  C       5.311468     -8.206486      9.428163
  C       5.922717     -8.209926      8.171933
  C       5.449191     -7.382020      7.153464
  C       1.629752     -3.889708      6.372535
  C       0.258453     -3.689206      6.544075
  H      -4.655973     -0.901631      2.666365
  H      -3.964319      0.043958      1.329786
  H      -5.082334     -1.302305      0.994740
  H      -2.750572     -1.954278      0.508389
  H      -2.179112     -1.331175      3.435394
  H      -1.629075     -0.398492      2.027326
  H      -1.268505     -3.558554      3.922306
  H       0.653846     -5.122317      3.691948
  H       5.566434     -5.914530      2.053113
  H       7.493381     -4.851910      3.188707
  H       7.202321     -2.694884      4.413568
  H       4.951231     -1.620612      4.482980
  H       3.020237     -2.683221      3.357162
  H       2.071399     -2.873738      0.303227
  H       0.167148     -1.291768      0.555866
  H      -8.931716     -3.806286      5.453049
  H      -7.800295     -5.167126      5.660113
  H      -8.832498     -5.072689      4.214005
  H      -6.667888     -3.049860      5.014967
  H      -6.896405     -1.943976      2.963201
  H      -8.498916     -2.044260      3.729911
  H      -6.388446     -3.061441      0.903185
  H      -7.216608     -4.171696     -1.169273
  H     -11.101863     -7.426373     -3.133659
  H     -11.174052     -9.859548     -2.664590
  H      -9.983076    -10.794464     -0.679242
  H      -8.701830     -9.262120      0.817219
  H      -8.601305     -6.835370      0.334766
  H     -11.098471     -4.627270      0.636989
  H     -10.269409     -3.524750      2.701232
  H      -5.197366     -5.969953      6.503131
  H      -4.866554     -4.251396      6.761039
  H      -4.484574     -5.416544      8.047929
  H      -2.789963     -6.495924      6.633830
  H      -2.230852     -4.575271      8.128117
  H      -2.332422     -3.475340      6.755881
  H      -0.731482     -6.919322      6.874997
  H       1.674896     -7.290238      6.504297
  H       2.918657     -5.841727      8.848248
  H       3.743172     -7.341390     10.639596
  H       5.675609     -8.862973     10.219684
  H       6.766707     -8.873426      7.974383
  H       5.913377     -7.404712      6.165769
  H       2.300223     -3.038809      6.242445
  H      -0.133874     -2.669169      6.537265
  N      -4.152603     -2.278416      5.022702
  H      -4.674172     -2.427416      5.893753
  H      -4.621160     -1.495834      4.556919
  H      -3.235455     -1.921824      5.309751
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.046352411198
  N      -3.460862     -3.307116      1.935344
  C      -3.400663     -4.227624      0.798765
  C      -3.265853     -5.660118      1.285972
  N      -4.190822     -5.908138      2.420068
  C      -5.595034     -6.107165      1.963059
  C      -6.563669     -5.694105      3.059257
  N      -6.109411     -4.428667      3.670601
  Mo     -4.159604     -4.110160      3.661826
  N      -3.129091     -5.334608      4.908504
  C      -2.639671     -6.527216      4.216808
  C      -3.714079     -7.037738      3.261211
  H      -2.394633     -7.338721      4.927050
  H      -1.704012     -6.321696      3.661078
  H      -4.569992     -7.394452      3.851813
  H      -3.359174     -7.867768      2.620769
  H      -7.563855     -5.606998      2.601952
  H      -6.642119     -6.498639      3.820103
  H      -5.745626     -5.458912      1.089784
  H      -5.758078     -7.154510      1.646047
  H      -2.525571     -4.010615      0.156533
  H      -4.292023     -4.129025      0.138125
  H      -2.246555     -5.812061      1.666234
  H      -3.444541     -6.382273      0.465684
  C      -4.280500     -0.950975      1.625570
  C      -3.110424     -1.937763      1.552837
  C      -1.897202     -1.408452      2.362318
  C      -0.706074     -2.313167      2.242112
  C      -0.552559     -3.396140      3.118413
  C       0.512516     -4.286739      2.984258
  C       1.446951     -4.105962      1.957807
  S       2.812784     -5.234783      1.785321
  C       4.132828     -4.385924      2.618949
  C       5.394822     -5.002158      2.591532
  C       6.475322     -4.408789      3.240872
  C       6.318632     -3.195159      3.918772
  C       5.064127     -2.584489      3.941521
  C       3.971013     -3.172445      3.300852
  C       1.300128     -3.034249      1.066409
  C       0.234128     -2.147006      1.214492
  C      -8.277259     -4.403414      4.954320
  C      -7.173061     -3.605382      4.248758
  C      -7.757488     -2.574074      3.227406
  C      -8.303623     -3.183625      1.972119
  C      -7.466617     -3.364837      0.860079
  C      -7.922337     -4.008130     -0.289458
  C      -9.238293     -4.481493     -0.351716
  S      -9.820514     -5.302020     -1.818383
  C      -9.674673     -7.019851     -1.376859
  C     -10.303048     -7.952297     -2.218393
  C     -10.192239     -9.317012     -1.954547
  C      -9.466201     -9.770016     -0.848623
  C      -8.845959     -8.840068     -0.010681
  C      -8.940945     -7.471601     -0.270114
  C     -10.098238     -4.278084      0.738084
  C      -9.631580     -3.636438      1.883307
  C      -4.514952     -5.178627      6.980271
  C      -3.124624     -5.411366      6.373318
  C      -2.095923     -4.467990      7.030234
  C      -0.642333     -4.747611      6.733399
  C      -0.123241     -6.053439      6.715732
  C       1.230965     -6.294265      6.503820
  C       2.122171     -5.223229      6.337710
  S       3.850406     -5.494147      6.023017
  C       4.325905     -6.612071      7.319454
  C       3.729253     -6.617374      8.589511
  C       4.199627     -7.484212      9.575924
  C       5.276341     -8.338695      9.319272
  C       5.877538     -8.324278      8.057966
  C       5.402097     -7.474602      7.058283
  C       1.622841     -3.916724      6.350209
  C       0.256321     -3.692055      6.530695
  H      -4.667608     -0.873193      2.651606
  H      -3.979479      0.057722      1.302294
  H      -5.108261     -1.284259      0.985680
  H      -2.779411     -1.955969      0.496374
  H      -2.194446     -1.322401      3.418807
  H      -1.648280     -0.396168      2.005452
  H      -1.282113     -3.546361      3.917556
  H       0.631082     -5.114387      3.685445
  H       5.524628     -5.949826      2.064501
  H       7.449941     -4.900036      3.214396
  H       7.166746     -2.734517      4.426950
  H       4.924897     -1.640254      4.471862
  H       2.993469     -2.691047      3.332708
  H       2.031649     -2.894686      0.269043
  H       0.129009     -1.310533      0.518601
  H      -8.961597     -3.722014      5.481260
  H      -7.838051     -5.088535      5.694048
  H      -8.876228     -4.999091      4.251866
  H      -6.695206     -2.983045      5.025048
  H      -6.936637     -1.889420      2.964791
  H      -8.536084     -1.983579      3.737890
  H      -6.431738     -3.022747      0.917088
  H      -7.256195     -4.161749     -1.140196
  H     -10.882613     -7.604480     -3.076154
  H     -10.685996    -10.031155     -2.616245
  H      -9.387381    -10.838090     -0.641302
  H      -8.275085     -9.179136      0.856293
  H      -8.446777     -6.755015      0.386480
  H     -11.129272     -4.630399      0.681033
  H     -10.307930     -3.483699      2.727292
  H      -5.243751     -5.864860      6.527957
  H      -4.870115     -4.154908      6.792540
  H      -4.506603     -5.334555      8.070044
  H      -2.843332     -6.443871      6.655084
  H      -2.238554     -4.509911      8.126261
  H      -2.326218     -3.431636      6.735647
  H      -0.789680     -6.905046      6.864750
  H       1.607351     -7.317785      6.478656
  H       2.897177     -5.945281      8.801387
  H       3.724536     -7.483179     10.558951
  H       5.642007     -9.011739     10.096081
  H       6.715114     -8.990039      7.841535
  H       5.859071     -7.482072      6.066777
  H       2.306301     -3.077114      6.212594
  H      -0.118487     -2.665389      6.525337
  N      -4.166596     -2.232418      5.014018
  H      -4.689572     -2.362697      5.887524
  H      -4.624225     -1.446939      4.541931
  H      -3.244943     -1.883730      5.297377
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.046588597064
  N      -3.481729     -3.314819      1.933161
  C      -3.427511     -4.240199      0.800177
  C      -3.298838     -5.671499      1.295387
  N      -4.221711     -5.908728      2.433093
  C      -5.627570     -6.103386      1.980795
  C      -6.592723     -5.679370      3.076271
  N      -6.133562     -4.411012      3.679428
  Mo     -4.182984     -4.101722      3.665520
  N      -3.155485     -5.322182      4.918266
  C      -2.668919     -6.519145      4.231923
  C      -3.746601     -7.034179      3.281155
  H      -2.421431     -7.327319      4.944946
  H      -1.735513     -6.318900      3.670608
  H      -4.602046     -7.386287      3.875243
  H      -3.394020     -7.869370      2.646240
  H      -7.593316     -5.595186      2.619064
  H      -6.671251     -6.479800      3.841367
  H      -5.777846     -5.460991      1.103119
  H      -5.799317     -7.151555      1.670757
  H      -2.551998     -4.032226      0.155661
  H      -4.318616     -4.140982      0.139379
  H      -2.278595     -5.825854      1.672206
  H      -3.482172     -6.397147      0.479255
  C      -4.286847     -0.954843      1.614457
  C      -3.122351     -1.948930      1.546197
  C      -1.905398     -1.424104      2.353081
  C      -0.717269     -2.332765      2.231573
  C      -0.561998     -3.413023      3.111006
  C       0.502651     -4.304703      2.975527
  C       1.433088     -4.128085      1.945016
  S       2.797270     -5.257454      1.768622
  C       4.117964     -4.411616      2.603330
  C       5.374855     -5.038612      2.589849
  C       6.455576     -4.449130      3.242907
  C       6.303675     -3.228943      3.909919
  C       5.054103     -2.607418      3.918228
  C       3.960914     -3.190918      3.273642
  C       1.283994     -3.058707      1.050855
  C       0.219028     -2.170634      1.199985
  C      -8.297861     -4.374035      4.969926
  C      -7.191563     -3.582202      4.260545
  C      -7.774391     -2.546316      3.241923
  C      -8.331231     -3.151803      1.989215
  C      -7.496449     -3.348877      0.877627
  C      -7.958743     -3.996568     -0.266701
  C      -9.278329     -4.461543     -0.322549
  S      -9.864179     -5.316541     -1.768794
  C      -9.590638     -7.024292     -1.344426
  C     -10.113218     -7.988585     -2.222047
  C      -9.909146     -9.344988     -1.972036
  C      -9.191443     -9.759914     -0.845811
  C      -8.676922     -8.798995      0.027744
  C      -8.868718     -7.437335     -0.215296
  C     -10.136532     -4.239182      0.764386
  C      -9.664277     -3.589042      1.903501
  C      -4.538327     -5.148808      6.991489
  C      -3.149639     -5.389675      6.383653
  C      -2.117453     -4.444864      7.033036
  C      -0.664274     -4.732614      6.738789
  C      -0.150613     -6.040073      6.724076
  C       1.202478     -6.287287      6.510225
  C       2.097435     -5.220887      6.338532
  S       3.821685     -5.493456      6.008819
  C       4.308588     -6.627573      7.286080
  C       3.726703     -6.648984      8.562893
  C       4.208192     -7.529210      9.532117
  C       5.281155     -8.380998      9.251387
  C       5.867643     -8.350281      7.983484
  C       5.381004     -7.487225      7.000694
  C       1.604114     -3.911295      6.349954
  C       0.238793     -3.680705      6.532968
  H      -4.672948     -0.872994      2.640870
  H      -3.980063      0.050858      1.287751
  H      -5.116103     -1.286650      0.975657
  H      -2.790533     -1.972185      0.489948
  H      -2.199812     -1.335923      3.410106
  H      -1.653958     -0.413206      1.993925
  H      -1.286305     -3.559269      3.915827
  H       0.622004     -5.128641      3.680545
  H       5.500416     -5.992195      2.072484
  H       7.426060     -4.949096      3.228187
  H       7.151751     -2.771126      4.420853
  H       4.919158     -1.657864      4.440226
  H       2.986626     -2.702368      3.295874
  H       2.013428     -2.921317      0.251098
  H       0.111991     -1.336587      0.501371
  H      -8.975397     -3.687909      5.499646
  H      -7.861468     -5.062964      5.707780
  H      -8.902786     -4.964949      4.268580
  H      -6.706698     -2.963154      5.035189
  H      -6.949806     -1.867806      2.974806
  H      -8.545795     -1.950625      3.757135
  H      -6.457979     -3.017265      0.931804
  H      -7.294509     -4.161208     -1.116918
  H     -10.683149     -7.672706     -3.098532
  H     -10.321231    -10.083402     -2.662486
  H      -9.037874    -10.822148     -0.650533
  H      -8.115603     -9.107001      0.912604
  H      -8.458977     -6.697867      0.472170
  H     -11.169473     -4.586447      0.711501
  H     -10.338831     -3.422297      2.746252
  H      -5.272070     -5.827732      6.536118
  H      -4.886232     -4.121362      6.810550
  H      -4.529360     -5.310441      8.080437
  H      -2.872182     -6.421422      6.672159
  H      -2.260185     -4.471715      8.129400
  H      -2.342550     -3.411568      6.723670
  H      -0.819704     -6.888991      6.876271
  H       1.574123     -7.312813      6.486360
  H       2.898182     -5.978689      8.793794
  H       3.744811     -7.540616     10.520703
  H       5.655393     -9.064484     10.014962
  H       6.702224     -9.013547      7.748378
  H       5.826713     -7.480950      6.004003
  H       2.289875     -3.074483      6.206822
  H      -0.132222     -2.652600      6.526278
  N      -4.175047     -2.217437      5.010402
  H      -4.706725     -2.335574      5.880565
  H      -4.618628     -1.428063      4.531118
  H      -3.251509     -1.878099      5.299324
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.046779659274
  N      -3.515385     -3.321528      1.937407
  C      -3.474707     -4.253241      0.808412
  C      -3.352037     -5.682933      1.310545
  N      -4.269329     -5.907261      2.455235
  C      -5.678105     -6.098220      2.011151
  C      -6.637106     -5.662285      3.107485
  N      -6.167876     -4.391508      3.700814
  Mo     -4.215623     -4.092520      3.676507
  N      -3.187633     -5.308873      4.932191
  C      -2.710232     -6.512529      4.250451
  C      -3.795394     -7.028989      3.308931
  H      -2.462077     -7.317447      4.966855
  H      -1.779520     -6.319968      3.681828
  H      -4.649993     -7.372522      3.909132
  H      -3.449352     -7.870299      2.678590
  H      -7.639483     -5.577959      2.651618
  H      -6.716809     -6.456741      3.878456
  H      -5.828635     -5.461175      1.129732
  H      -5.856958     -7.147297      1.708730
  H      -2.601590     -4.054591      0.157814
  H      -4.368973     -4.151783      0.152645
  H      -2.330429     -5.841081      1.682339
  H      -3.544542     -6.412383      0.500116
  C      -4.304958     -0.959343      1.607041
  C      -3.147172     -1.961008      1.541350
  C      -1.924006     -1.441572      2.341171
  C      -0.741371     -2.357106      2.216528
  C      -0.582889     -3.433298      3.100040
  C       0.476940     -4.329781      2.959544
  C       1.398846     -4.162491      1.919983
  S       2.757407     -5.297390      1.738476
  C       4.085252     -4.456407      2.566591
  C       5.337477     -5.092609      2.554496
  C       6.423163     -4.508448      3.203838
  C       6.280894     -3.284624      3.865841
  C       5.036375     -2.653337      3.871509
  C       3.938531     -3.231062      3.230115
  C       1.246805     -3.097039      1.021687
  C       0.187036     -2.203916      1.176204
  C      -8.327573     -4.333080      4.998423
  C      -7.217443     -3.552580      4.283592
  C      -7.793306     -2.515037      3.263909
  C      -8.352183     -3.124891      2.015983
  C      -7.514920     -3.336644      0.909028
  C      -7.976643     -3.993378     -0.229008
  C      -9.297843     -4.454759     -0.281784
  S      -9.880241     -5.335121     -1.712845
  C      -9.457619     -7.018112     -1.313901
  C      -9.843431     -8.003495     -2.237729
  C      -9.526828     -9.341026     -2.005438
  C      -8.828912     -9.716747     -0.853163
  C      -8.450883     -8.735279      0.065642
  C      -8.758625     -7.391617     -0.157075
  C     -10.158470     -4.216321      0.799060
  C      -9.686935     -3.554339      1.931360
  C      -4.558275     -5.119171      7.011587
  C      -3.173152     -5.367130      6.397971
  C      -2.136032     -4.419835      7.035596
  C      -0.683816     -4.713555      6.740127
  C      -0.174415     -6.022720      6.731836
  C       1.177193     -6.276137      6.515445
  C       2.074860     -5.213957      6.334443
  S       3.796351     -5.489814      5.996196
  C       4.287447     -6.639998      7.256807
  C       3.718077     -6.673336      8.538729
  C       4.205066     -7.566793      9.492698
  C       5.271192     -8.420011      9.191686
  C       5.845684     -8.376990      7.918925
  C       5.353510     -7.500537      6.951060
  C       1.585705     -3.902334      6.340038
  C       0.222045     -3.666276      6.525837
  H      -4.690746     -0.868835      2.633018
  H      -3.991309      0.042170      1.273903
  H      -5.136675     -1.289859      0.970541
  H      -2.818250     -1.992114      0.484318
  H      -2.213168     -1.349318      3.399422
  H      -1.668012     -0.433340      1.977819
  H      -1.300272     -3.573260      3.912467
  H       0.599973     -5.149833      3.668303
  H       5.455051     -6.049945      2.042230
  H       7.389780     -5.015872      3.190844
  H       7.132720     -2.830878      4.374137
  H       4.909248     -1.700136      4.388797
  H       2.968451     -2.734931      3.250840
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  H     -10.394295     -7.719130     -3.136978
  H      -9.832927    -10.096244     -2.731910
  H      -8.585328    -10.764743     -0.673325
  H      -7.908117     -9.012231      0.972122
  H      -8.456776     -6.636269      0.568882
  H     -11.191903     -4.562278      0.747822
  H     -10.362701     -3.375931      2.770774
  H      -5.297174     -5.794355      6.559220
  H      -4.902336     -4.089840      6.833541
  H      -4.544648     -5.282004      8.100362
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  H      -2.359379     -3.389634      6.715113
  H      -0.845358     -6.868637      6.891573
  H       1.544864     -7.303177      6.496371
  H       2.895350     -6.001693      8.785728
  H       3.751388     -7.587494     10.485616
  H       5.649488     -9.114112      9.943587
  H       6.674944     -9.041215      7.668227
  H       5.789558     -7.483982      5.950250
  H       2.273863     -3.068930      6.190380
  H      -0.145463     -2.636933      6.515627
  N      -4.192720     -2.201786      5.011791
  H      -4.731081     -2.308670      5.879414
  H      -4.623774     -1.409779      4.525318
  H      -3.266869     -1.872032      5.304196
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.046935080120
  N      -3.535117     -3.323311      1.945850
  C      -3.491810     -4.267581      0.826137
  C      -3.368518     -5.692204      1.344011
  N      -4.284779     -5.901833      2.492374
  C      -5.693288     -6.097608      2.049569
  C      -6.654219     -5.650872      3.140239
  N      -6.184272     -4.373003      3.719431
  Mo     -4.231999     -4.074351      3.694166
  N      -3.207527     -5.275918      4.965477
  C      -2.730202     -6.487777      4.296888
  C      -3.812775     -7.014779      3.358866
  H      -2.482356     -7.285110      5.021858
  H      -1.800019     -6.301621      3.725300
  H      -4.669807     -7.353281      3.958263
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  H      -5.873293     -7.148867      1.757080
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  H      -4.384624     -4.174400      0.167963
  H      -2.346604     -5.844699      1.717663
  H      -3.561219     -6.431895      0.543408
  C      -4.310579     -0.961273      1.591433
  C      -3.158076     -1.968923      1.537496
  C      -1.932349     -1.450127      2.333063
  C      -0.753136     -2.371616      2.217506
  C      -0.596645     -3.440404      3.109029
  C       0.462015     -4.339126      2.976238
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  C       3.939833     -3.253550      3.204938
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  C      -7.535459     -3.351946      0.923590
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  C      -9.326562     -4.474271     -0.250992
  S      -9.911371     -5.375643     -1.667580
  C      -9.389547     -7.039103     -1.307974
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  C      -9.252501     -9.325615     -2.103138
  C      -8.622082     -9.713048     -0.916230
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  C      -8.763161     -7.425227     -0.115748
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  C       2.049900     -5.197877      6.338095
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  H      -4.708318     -0.863566      2.612251
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  H      -2.222387     -1.348091      3.390527
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  H      -1.311733     -3.570105      3.924483
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  H       7.144211     -2.869263      4.324304
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  H      -7.338487     -4.207366     -1.051547
  H     -10.124151     -7.706460     -3.234177
  H      -9.448700    -10.061548     -2.885289
  H      -8.321950    -10.750695     -0.764387
  H      -7.895305     -9.040439      1.006069
  H      -8.571275     -6.691025      0.666198
  H     -11.220429     -4.555378      0.779993
  H     -10.384145     -3.341942      2.784052
  H      -5.313132     -5.749448      6.596869
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  H      -2.291495     -4.366817      8.151586
  H      -2.373763     -3.341653      6.718197
  H      -0.875522     -6.821098      6.949645
  H       1.506761     -7.280127      6.542992
  H       2.900585     -6.043256      8.775421
  H       3.777029     -7.665949     10.429143
  H       5.661091     -9.186984      9.827434
  H       6.652604     -9.071366      7.539585
  H       5.745215     -7.476425      5.866163
  H       2.262878     -3.056553      6.157835
  H      -0.150985     -2.601988      6.494748
  N      -4.216580     -2.168329      5.018881
  H      -4.770780     -2.269627      5.877094
  H      -4.634521     -1.377891      4.518859
  H      -3.293228     -1.843922      5.323689
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.047056461088
  N      -3.548068     -3.335893      1.954256
  C      -3.510243     -4.283808      0.837498
  C      -3.388415     -5.706976      1.358675
  N      -4.301242     -5.910988      2.511108
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  N      -6.194382     -4.376637      3.738341
  Mo     -4.240975     -4.080737      3.706068
  N      -3.216278     -5.279108      4.979968
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  C      -3.827972     -7.021244      3.380201
  H      -2.494337     -7.289041      5.040487
  H      -1.813016     -6.309450      3.739583
  H      -4.684473     -7.355934      3.982566
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  H      -2.637210     -4.094671      0.184229
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  H      -2.365840     -5.860707      1.730051
  H      -3.586136     -6.448775      0.561271
  C      -4.314556     -0.971941      1.599445
  C      -3.166241     -1.984011      1.542958
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  C      -0.762460     -2.397838      2.214474
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  C       0.450503     -4.370043      2.964260
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  S      -9.967603     -5.366158     -1.632560
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  C      -8.270467     -8.719114     -0.003877
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  C      -4.582874     -5.073634      7.058510
  C      -3.196264     -5.319238      6.445861
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  H      -4.713483     -0.873852      2.619580
  H      -3.986089      0.024897      1.266055
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  H      -2.838933     -2.027772      0.485850
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  H      -1.313565     -3.594266      3.925904
  H       0.579429     -5.181673      3.681604
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  H       7.155258     -2.959072      4.269606
  H       4.967949     -1.760766      4.249103
  H       2.995819     -2.769373      3.145388
  H       1.922394     -3.047602      0.188294
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  H      -9.013306     -3.601099      5.569529
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  H      -6.987277     -1.835203      3.009604
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  H      -6.520029     -3.037077      0.985339
  H      -7.383760     -4.212761     -1.032330
  H     -10.062897     -7.651958     -3.275356
  H      -9.286939     -9.985026     -2.994501
  H      -8.123167    -10.684315     -0.897199
  H      -7.766167     -9.008218      0.920825
  H      -8.548638     -6.683185      0.651941
  H     -11.255605     -4.538998      0.823333
  H     -10.401135     -3.326718      2.820340
  H      -5.317829     -5.756855      6.612024
  H      -4.933253     -4.047847      6.871876
  H      -4.567390     -5.228682      8.148501
  H      -2.911596     -6.342934      6.752797
  H      -2.304678     -4.355345      8.163905
  H      -2.395725     -3.333265      6.729203
  H      -0.866943     -6.798209      6.975230
  H       1.518805     -7.238987      6.573915
  H       2.913716     -5.995794      8.801594
  H       3.797776     -7.627645     10.442051
  H       5.675708     -9.148336      9.821690
  H       6.653293     -9.023523      7.528538
  H       5.737531     -7.419653      5.868016
  H       2.239322     -3.011142      6.169181
  H      -0.179058     -2.575643      6.497375
  N      -4.220847     -2.172298      5.024195
  H      -4.785967     -2.265382      5.876076
  H      -4.624295     -1.379058      4.516918
  H      -3.297440     -1.857589      5.338523
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.047136270321
  N      -3.557124     -3.354455      1.964759
  C      -3.521355     -4.310030      0.854564
  C      -3.397496     -5.728810      1.384258
  N      -4.308910     -5.925527      2.539903
  C      -5.720079     -6.125180      2.105671
  C      -6.675545     -5.667061      3.195743
  N      -6.198987     -4.388631      3.763508
  Mo     -4.245118     -4.090049      3.722035
  N      -3.214733     -5.278753      5.000420
  C      -2.744891     -6.498865      4.340950
  C      -3.833910     -7.030696      3.414710
  H      -2.497351     -7.289426      5.073483
  H      -1.816330     -6.319289      3.764652
  H      -4.689340     -7.359932      4.021700
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  H      -3.597409     -6.475926      0.592351
  C      -4.322530     -0.992025      1.599908
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  C      -1.943152     -1.492948      2.334553
  C      -0.771306     -2.423043      2.209786
  C      -0.608771     -3.488992      3.104168
  C       0.440177     -4.396509      2.959715
  C       1.346232     -4.254029      1.902787
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  C       5.056302     -2.776706      3.748270
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  C      -2.157745     -4.338675      7.078756
  C      -0.705880     -4.623386      6.775027
  C      -0.183979     -5.927960      6.806156
  C       1.166542     -6.178605      6.580835
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  H      -5.150937     -1.316576      0.955572
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  H      -2.227756     -1.391492      3.393598
  H      -1.674891     -0.491036      1.962355
  H      -1.314714     -3.611485      3.928960
  H       0.572624     -5.206505      3.678096
  H       5.340153     -6.267614      2.078739
  H       7.308224     -5.268855      3.202729
  H       7.136647     -3.024478      4.285856
  H       4.966274     -1.796180      4.220119
  H       2.994807     -2.792303      3.104388
  H       1.900970     -3.088520      0.171234
  H       0.033513     -1.467359      0.445393
  H      -9.016518     -3.608993      5.596830
  H      -7.920472     -4.996887      5.810618
  H      -8.970735     -4.898984      4.377846
  H      -6.747305     -2.913217      5.103462
  H      -6.986632     -1.845101      3.037450
  H      -8.580034     -1.900491      3.830933
  H      -6.516296     -3.047150      1.010812
  H      -7.382086     -4.208723     -1.015340
  H     -10.038452     -7.567091     -3.347601
  H      -9.252683     -9.903812     -3.122882
  H      -8.097004    -10.651028     -1.038158
  H      -7.754404     -9.020080      0.823063
  H      -8.548697     -6.691933      0.610868
  H     -11.259839     -4.522259      0.829850
  H     -10.403652     -3.325688      2.834266
  H      -5.308358     -5.752753      6.645690
  H      -4.927787     -4.039942      6.883637
  H      -4.555628     -5.204256      8.173753
  H      -2.900231     -6.329963      6.779286
  H      -2.291604     -4.337621      8.176416
  H      -2.396259     -3.317553      6.742095
  H      -0.844987     -6.773567      7.004545
  H       1.541231     -7.203188      6.592875
  H       2.934362     -5.947598      8.790920
  H       3.832609     -7.569805     10.433680
  H       5.715595     -9.083333      9.810965
  H       6.683374     -8.961853      7.513399
  H       5.752959     -7.367936      5.850490
  H       2.230966     -2.975955      6.133772
  H      -0.188434     -2.552180      6.471968
  N      -4.226533     -2.172502      5.026064
  H      -4.801026     -2.257364      5.872319
  H      -4.619431     -1.380590      4.508882
  H      -3.303930     -1.862957      5.347531
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.047165182414
  N      -3.578292     -3.369617      1.989000
  C      -3.538983     -4.332830      0.886598
  C      -3.417515     -5.746948      1.426325
  N      -4.331548     -5.934526      2.581759
  C      -5.743017     -6.132617      2.147185
  C      -6.698044     -5.666601      3.233947
  N      -6.218093     -4.389642      3.798733
  Mo     -4.262837     -4.094110      3.752244
  N      -3.237687     -5.278473      5.038866
  C      -2.771405     -6.503874      4.387358
  C      -3.860749     -7.036507      3.462759
  H      -2.528312     -7.290649      5.125672
  H      -1.840898     -6.330008      3.812686
  H      -4.717914     -7.360389      4.070348
  H      -3.518035     -7.893318      2.851571
  H      -7.697547     -5.577929      2.774900
  H      -6.788907     -6.440975      4.024117
  H      -5.894508     -5.513439      1.253013
  H      -5.919623     -7.188069      1.867727
  H      -2.666006     -4.148529      0.231888
  H      -4.435119     -4.247290      0.231179
  H      -2.396112     -5.897993      1.801603
  H      -3.618711     -6.498879      0.639111
  C      -4.327616     -1.002692      1.616952
  C      -3.187778     -2.024775      1.564088
  C      -1.950805     -1.521665      2.352842
  C      -0.788448     -2.463167      2.223246
  C      -0.628513     -3.527836      3.120839
  C       0.412997     -4.444095      2.973167
  C       1.311342     -4.314999      1.906808
  S       2.626175     -5.498615      1.708424
  C       4.019125     -4.679039      2.445631
  C       5.238254     -5.376836      2.433043
  C       6.373104     -4.809597      3.008337
  C       6.314347     -3.541574      3.596594
  C       5.103278     -2.848168      3.600495
  C       3.957079     -3.408350      3.031967
  C       1.157246     -3.262754      0.993580
  C       0.120285     -2.345354      1.160122
  C      -8.374046     -4.301102      5.101306
  C      -7.259956     -3.537293      4.374827
  C      -7.833146     -2.506864      3.344982
  C      -8.401713     -3.118511      2.101081
  C      -7.568633     -3.361823      0.994623
  C      -8.045813     -4.015923     -0.137287
  C      -9.377074     -4.455152     -0.185156
  S      -9.988190     -5.313090     -1.617520
  C      -9.283749     -6.934718     -1.434291
  C      -9.404213     -7.803715     -2.532762
  C      -8.906740     -9.103038     -2.453959
  C      -8.275997     -9.553324     -1.289445
  C      -8.151570     -8.685435     -0.202805
  C      -8.653897     -7.383619     -0.265980
  C     -10.229105     -4.190228      0.894850
  C      -9.743677     -3.521121      2.019216
  C      -4.600887     -5.050413      7.116451
  C      -3.215450     -5.302604      6.505398
  C      -2.185723     -4.331082      7.118011
  C      -0.734776     -4.609632      6.812447
  C      -0.201541     -5.909320      6.855016
  C       1.150250     -6.150158      6.627084
  C       2.026016     -5.081481      6.381468
  S       3.745361     -5.324996      6.015877
  C       4.281653     -6.494305      7.238424
  C       3.753770     -6.556293      8.536675
  C       4.280800     -7.459821      9.459201
  C       5.347975     -8.293283      9.110049
  C       5.881930     -8.221330      7.820775
  C       5.348063     -7.335821      6.883801
  C       1.511434     -3.780740      6.334913
  C       0.148200     -3.559409      6.533528
  H      -4.728487     -0.899691      2.635129
  H      -3.992321     -0.007843      1.284086
  H      -5.157254     -1.319322      0.970167
  H      -2.867321     -2.081236      0.505794
  H      -2.232824     -1.419754      3.412336
  H      -1.673804     -0.521290      1.982463
  H      -1.330974     -3.643020      3.950243
  H       0.544962     -5.253675      3.693194
  H       5.290377     -6.368885      1.979052
  H       7.312882     -5.365297      2.997235
  H       7.203766     -3.102483      4.050327
  H       5.039720     -1.859841      4.060099
  H       3.014982     -2.859490      3.046694
  H       1.859357     -3.163374      0.164321
  H       0.010607     -1.522510      0.448669
  H      -9.035470     -3.598157      5.629276
  H      -7.944419     -4.989840      5.843301
  H      -8.995217     -4.887442      4.410637
  H      -6.764118     -2.910017      5.135613
  H      -6.999865     -1.842421      3.069544
  H      -8.596242     -1.897459      3.856533
  H      -6.523779     -3.049257      1.043343
  H      -7.387460     -4.206979     -0.986642
  H      -9.884080     -7.455324     -3.449811
  H      -9.007114     -9.767048     -3.314620
  H      -7.883281    -10.569478     -1.233345
  H      -7.662885     -9.020814      0.714424
  H      -8.553401     -6.719751      0.593235
  H     -11.267704     -4.521988      0.852874
  H     -10.416001     -3.323716      2.857152
  H      -5.334718     -5.745555      6.686273
  H      -4.953039     -4.030408      6.904342
  H      -4.585874     -5.179397      8.209755
  H      -2.926753     -6.322831      6.821317
  H      -2.319344     -4.335029      8.215887
  H      -2.426414     -3.308569      6.787436
  H      -0.855276     -6.758483      7.063228
  H       1.533459     -7.170972      6.647955
  H       2.930776     -5.899504      8.820783
  H       3.859094     -7.503599     10.465359
  H       5.758544     -8.994643      9.837875
  H       6.711778     -8.870051      7.534147
  H       5.750630     -7.294707      5.869566
  H       2.184162     -2.944054      6.137732
  H      -0.236896     -2.537763      6.479814
  N      -4.243279     -2.169836      5.046093
  H      -4.832849     -2.245097      5.882789
  H      -4.617773     -1.375743      4.519073
  H      -3.322238     -1.870774      5.381381
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.047236131531
  N      -3.593614     -3.355184      1.986574
  C      -3.557046     -4.317944      0.883536
  C      -3.434113     -5.732285      1.423316
  N      -4.345287     -5.920114      2.580891
  C      -5.757461     -6.119904      2.149811
  C      -6.710551     -5.655411      3.239028
  N      -6.230581     -4.377408      3.803910
  Mo     -4.275807     -4.079661      3.750859
  N      -3.244308     -5.262023      5.034092
  C      -2.779346     -6.487785      4.381891
  C      -3.871278     -7.021850      3.460706
  H      -2.533121     -7.273956      5.119727
  H      -1.850899     -6.314043      3.804033
  H      -4.725939     -7.346579      4.071305
  H      -3.530206     -7.878690      2.848720
  H      -7.711628     -5.568012      2.781007
  H      -6.799195     -6.431143      4.028142
  H      -5.912319     -5.501173      1.256069
  H      -5.933619     -7.175545      1.870813
  H      -2.685792     -4.134135      0.226507
  H      -4.454338     -4.232492      0.229712
  H      -2.411709     -5.883093      1.795775
  H      -3.636745     -6.484214      0.636477
  C      -4.332944     -0.983466      1.617177
  C      -3.198245     -2.011132      1.562195
  C      -1.956692     -1.514450      2.348008
  C      -0.798210     -2.459671      2.211400
  C      -0.637400     -3.524745      3.108200
  C       0.400690     -4.443838      2.955548
  C       1.293724     -4.317804      1.884690
  S       2.602049     -5.506648      1.677433
  C       3.994637     -4.708146      2.437951
  C       5.195403     -5.436447      2.470278
  C       6.328206     -4.888261      3.067699
  C       6.285801     -3.609347      3.633260
  C       5.092886     -2.886322      3.593639
  C       3.948356     -3.427205      3.003484
  C       1.138103     -3.265350      0.972010
  C       0.105151     -2.344495      1.143801
  C      -8.381353     -4.289280      5.116123
  C      -7.271216     -3.525484      4.383691
  C      -7.851621     -2.499376      3.354346
  C      -8.423456     -3.124629      2.120219
  C      -7.593288     -3.373475      1.013292
  C      -8.070924     -4.039768     -0.110086
  C      -9.399182     -4.488125     -0.147204
  S     -10.011729     -5.365640     -1.565772
  C      -9.231300     -6.953892     -1.398010
  C      -9.269058     -7.799412     -2.520137
  C      -8.708653     -9.073592     -2.454066
  C      -8.095570     -9.520571     -1.278849
  C      -8.054092     -8.675943     -0.167701
  C      -8.620684     -7.400337     -0.217580
  C     -10.248690     -4.218922      0.933457
  C      -9.763239     -3.535089      2.048629
  C      -4.605476     -5.032662      7.112805
  C      -3.220821     -5.285450      6.500498
  C      -2.189142     -4.313991      7.109661
  C      -0.739907     -4.596784      6.799180
  C      -0.210664     -5.897841      6.843476
  C       1.139514     -6.143889      6.612163
  C       2.018197     -5.079015      6.361638
  S       3.735026     -5.328810      5.989375
  C       4.273053     -6.502015      7.207318
  C       3.753553     -6.562663      8.509109
  C       4.282103     -7.470007      9.427038
  C       5.342455     -8.308679      9.069598
  C       5.868302     -8.237750      7.777012
  C       5.332948     -7.348190      6.844771
  C       1.507912     -3.776404      6.312040
  C       0.145647     -3.549816      6.514110
  H      -4.732004     -0.880823      2.636247
  H      -3.993504      0.010393      1.285917
  H      -5.164494     -1.295077      0.970518
  H      -2.880373     -2.068035      0.503116
  H      -2.234940     -1.415793      3.408700
  H      -1.677474     -0.513764      1.980180
  H      -1.335340     -3.637649      3.941222
  H       0.533070     -5.253777      3.674669
  H       5.234428     -6.437306      2.034805
  H       7.253461     -5.467390      3.091523
  H       7.173575     -3.185033      4.103898
  H       5.041665     -1.889784      4.036666
  H       3.019576     -2.856512      2.987378
  H       1.836224     -3.168231      0.139118
  H      -0.005909     -1.521808      0.432428
  H      -9.040698     -3.585861      5.645919
  H      -7.948159     -4.976551      5.857312
  H      -9.005379     -4.876915      4.429060
  H      -6.773409     -2.896711      5.142071
  H      -7.022157     -1.833769      3.070240
  H      -8.613676     -1.888974      3.866143
  H      -6.550286     -3.054435      1.054959
  H      -7.414699     -4.234133     -0.960328
  H      -9.733543     -7.452074     -3.445533
  H      -8.744682     -9.719635     -3.333246
  H      -7.653134    -10.516575     -1.232895
  H      -7.581249     -9.010073      0.758271
  H      -8.586345     -6.755099      0.661222
  H     -11.284684     -4.559494      0.899865
  H     -10.432785     -3.334357      2.887996
  H      -5.339517     -5.729217      6.685373
  H      -4.958193     -4.013163      6.898384
  H      -4.588868     -5.158579      8.206392
  H      -2.931718     -6.305307      6.817373
  H      -2.319019     -4.315939      8.207905
  H      -2.429240     -3.291297      6.778815
  H      -0.866883     -6.744135      7.055413
  H       1.519333     -7.166064      6.634728
  H       2.936186     -5.901802      8.799639
  H       3.867030     -7.512786     10.435945
  H       5.754331     -9.013005      9.793774
  H       6.692966     -8.890207      7.484099
  H       5.729530     -7.306993      5.828250
  H       2.182603     -2.942643      6.108998
  H      -0.236186     -2.527122      6.458916
  N      -4.253203     -2.154904      5.045395
  H      -4.846660     -2.227993      5.879667
  H      -4.622143     -1.359093      4.516968
  H      -3.332294     -1.859826      5.384362
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.047283268752
  N      -3.606875     -3.360766      1.997978
  C      -3.569126     -4.327669      0.897837
  C      -3.441961     -5.740464      1.443579
  N      -4.350290     -5.925295      2.603641
  C      -5.762723     -6.129862      2.175652
  C      -6.715053     -5.664222      3.265528
  N      -6.237744     -4.382088      3.823974
  Mo     -4.284351     -4.079944      3.766438
  N      -3.248504     -5.254991      5.052956
  C      -2.780776     -6.482350      4.404922
  C      -3.872570     -7.023230      3.486636
  H      -2.530863     -7.265331      5.144794
  H      -1.854035     -6.309277      3.824252
  H      -4.725194     -7.348765      4.099530
  H      -3.529868     -7.881459      2.877707
  H      -7.717351     -5.582762      2.809379
  H      -6.799354     -6.437935      4.056955
  H      -5.920737     -5.515224      1.279768
  H      -5.939045     -7.186400      1.900975
  H      -2.699169     -4.146113      0.238609
  H      -4.466568     -4.247536      0.243871
  H      -2.418159     -5.886936      1.813927
  H      -3.643551     -6.496209      0.660189
  C      -4.341513     -0.987838      1.624497
  C      -3.209359     -2.018196      1.569691
  C      -1.964052     -1.522124      2.349922
  C      -0.808051     -2.470426      2.213906
  C      -0.649071     -3.532698      3.113747
  C       0.385963     -4.455125      2.961557
  C       1.275248     -4.336978      1.887308
  S       2.574554     -5.534266      1.677920
  C       3.976275     -4.744682      2.430483
  C       5.160936     -5.497056      2.492006
  C       6.299467     -4.958530      3.087680
  C       6.278199     -3.666274      3.622625
  C       5.101020     -2.919884      3.554557
  C       3.951171     -3.450146      2.965605
  C       1.121047     -3.287155      0.971052
  C       0.092628     -2.361453      1.143603
  C      -8.392438     -4.295203      5.127839
  C      -7.280374     -3.530727      4.399736
  C      -7.857360     -2.504488      3.368495
  C      -8.418361     -3.124850      2.126002
  C      -7.578355     -3.366264      1.024490
  C      -8.044723     -4.027940     -0.106813
  C      -9.371957     -4.478107     -0.158177
  S      -9.970132     -5.353993     -1.584848
  C      -9.186663     -6.942165     -1.423673
  C      -9.212965     -7.778546     -2.552542
  C      -8.647240     -9.050932     -2.492786
  C      -8.039139     -9.503757     -1.317497
  C      -8.011072     -8.668542     -0.198746
  C      -8.583751     -7.395907     -0.242618
  C     -10.231064     -4.217058      0.917009
  C      -9.756697     -3.537346      2.040117
  C      -4.614059     -5.027340      7.129137
  C      -3.226836     -5.273674      6.519488
  C      -2.200372     -4.295554      7.126889
  C      -0.750071     -4.570950      6.811527
  C      -0.215639     -5.869733      6.854545
  C       1.134357     -6.111229      6.616852
  C       2.007605     -5.043408      6.362281
  S       3.722786     -5.285568      5.979407
  C       4.271077     -6.469016      7.182532
  C       3.763220     -6.541416      8.488320
  C       4.298843     -7.458545      9.392209
  C       5.354076     -8.295707      9.016511
  C       5.867900     -8.213212      7.720049
  C       5.325690     -7.313510      6.801629
  C       1.492932     -3.741705      6.315950
  C       0.130219     -3.520358      6.522693
  H      -4.738628     -0.883367      2.644504
  H      -3.999638      0.004395      1.291165
  H      -5.174449     -1.298799      0.979505
  H      -2.893899     -2.077810      0.509937
  H      -2.239503     -1.420087      3.411208
  H      -1.683885     -0.523410      1.977656
  H      -1.344558     -3.640069      3.949424
  H       0.517701     -5.261338      3.684284
  H       5.182861     -6.508804      2.081242
  H       7.212139     -5.555965      3.134290
  H       7.170513     -3.248962      4.091006
  H       5.066682     -1.912376      3.973822
  H       3.034235     -2.862190      2.929581
  H       1.816410     -3.195822      0.135218
  H      -0.017927     -1.541338      0.429156
  H      -9.053255     -3.591151      5.654901
  H      -7.962623     -4.982553      5.870761
  H      -9.013618     -4.882864      4.438052
  H      -6.785396     -2.902281      5.160531
  H      -7.027654     -1.835706      3.092330
  H      -8.624846     -1.898253      3.877176
  H      -6.536617     -3.044221      1.076045
  H      -7.380674     -4.214874     -0.952603
  H      -9.671890     -7.425283     -3.478460
  H      -8.673756     -9.689901     -3.377499
  H      -7.590743    -10.497325     -1.276753
  H      -7.542369     -9.007508      0.727652
  H      -8.558404     -6.757225      0.639912
  H     -11.265887     -4.559960      0.872950
  H     -10.434202     -3.341745      2.874345
  H      -5.342614     -5.731541      6.704978
  H      -4.974155     -4.011533      6.908738
  H      -4.596890     -5.147288      8.223432
  H      -2.932404     -6.290649      6.840235
  H      -2.327240     -4.297863      8.225270
  H      -2.447274     -3.274542      6.795639
  H      -0.868035     -6.718189      7.069447
  H       1.518169     -7.132276      6.638156
  H       2.950050     -5.881833      8.793031
  H       3.893200     -7.510439     10.404517
  H       5.771221     -9.008062      9.729765
  H       6.688213     -8.864611      7.412866
  H       5.712753     -7.262866      5.781970
  H       2.163424     -2.905111      6.111429
  H      -0.255516     -2.498972      6.471293
  N      -4.262564     -2.148718      5.055771
  H      -4.858355     -2.219440      5.888671
  H      -4.629547     -1.354170      4.523953
  H      -3.342200     -1.853487      5.395895
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.047312362020
  N      -3.600138     -3.362305      2.006904
  C      -3.559587     -4.329725      0.906965
  C      -3.434149     -5.742466      1.452679
  N      -4.346080     -5.927797      2.609777
  C      -5.756766     -6.134093      2.177074
  C      -6.713241     -5.670508      3.264155
  N      -6.238784     -4.388872      3.825708
  Mo     -4.285336     -4.082507      3.772722
  N      -3.251675     -5.257827      5.061677
  C      -2.781550     -6.485045      4.415202
  C      -3.870636     -7.025743      3.493889
  H      -2.534415     -7.267898      5.156134
  H      -1.852557     -6.311673      3.838250
  H      -4.725015     -7.350626      4.104657
  H      -3.527209     -7.884052      2.885445
  H      -7.713968     -5.588334      2.805004
  H      -6.800330     -6.445137      4.054293
  H      -5.911939     -5.519202      1.280911
  H      -5.929938     -7.190771      1.901339
  H      -2.687471     -4.148340      0.250547
  H      -4.454755     -4.249221      0.250132
  H      -2.411656     -5.889356      1.826543
  H      -3.633474     -6.497974      0.668438
  C      -4.323801     -0.986519      1.632042
  C      -3.196004     -2.021333      1.579908
  C      -1.950591     -1.531982      2.363425
  C      -0.798989     -2.485974      2.228033
  C      -0.644648     -3.548033      3.128938
  C       0.384680     -4.476338      2.976305
  C       1.273197     -4.365279      1.900504
  S       2.563191     -5.572752      1.691091
  C       3.976376     -4.791409      2.430918
  C       5.154188     -5.554605      2.490171
  C       6.303009     -5.021023      3.069994
  C       6.298544     -3.723601      3.592412
  C       5.128098     -2.966687      3.526646
  C       3.968544     -3.491370      2.952157
  C       1.123996     -3.315648      0.983388
  C       0.101342     -2.383334      1.156595
  C      -8.397025     -4.304213      5.123822
  C      -7.283914     -3.538736      4.398505
  C      -7.858439     -2.511275      3.367145
  C      -8.425045     -3.127602      2.124780
  C      -7.588848     -3.374135      1.021544
  C      -8.061085     -4.034112     -0.108450
  C      -9.390874     -4.476901     -0.157340
  S      -9.997926     -5.350909     -1.581454
  C      -9.198979     -6.932849     -1.436716
  C      -9.204469     -7.755193     -2.575665
  C      -8.625768     -9.022384     -2.525065
  C      -8.025458     -9.482450     -1.348938
  C      -8.018968     -8.661037     -0.219408
  C      -8.604808     -7.394675     -0.254440
  C     -10.246427     -4.209721      0.919294
  C      -9.765899     -3.532457      2.041203
  C      -4.631226     -5.040150      7.129734
  C      -3.239146     -5.279124      6.528676
  C      -2.221955     -4.298530      7.147421
  C      -0.768030     -4.554423      6.833301
  C      -0.217374     -5.847063      6.863483
  C       1.136104     -6.068805      6.625819
  C       1.996183     -4.986880      6.385264
  S       3.715206     -5.202241      6.003599
  C       4.273396     -6.406170      7.181375
  C       3.766615     -6.510743      8.485317
  C       4.309620     -7.442878      9.368969
  C       5.371129     -8.263541      8.975082
  C       5.883883     -8.148958      7.680736
  C       5.334476     -7.233828      6.782146
  C       1.464829     -3.691691      6.352571
  C       0.099312     -3.490090      6.558092
  H      -4.724143     -0.880524      2.650742
  H      -3.976628      0.004582      1.300720
  H      -5.156241     -1.293026      0.984260
  H      -2.877953     -2.082587      0.521007
  H      -2.227945     -1.430926      3.424501
  H      -1.664835     -0.533633      1.994373
  H      -1.340522     -3.652654      3.964950
  H       0.512713     -5.282496      3.699638
  H       5.162573     -6.571021      2.090552
  H       7.210206     -5.626891      3.115344
  H       7.198785     -3.310389      4.049137
  H       5.107033     -1.954535      3.935558
  H       3.057176     -2.895041      2.917023
  H       1.818311     -3.229669      0.146103
  H      -0.005241     -1.563281      0.441461
  H      -9.059173     -3.600969      5.650291
  H      -7.968059     -4.991901      5.866900
  H      -9.016818     -4.891653      4.432607
  H      -6.791097     -2.910901      5.161399
  H      -7.026500     -1.845689      3.089861
  H      -8.622827     -1.901770      3.876676
  H      -6.545075     -3.058342      1.070973
  H      -7.399357     -4.226313     -0.954881
  H      -9.657289     -7.394988     -3.501843
  H      -8.635764     -9.650964     -3.417531
  H      -7.566406    -10.471425     -1.315334
  H      -7.556501     -9.006732      0.707602
  H      -8.596902     -6.765515      0.635319
  H     -11.283203     -4.547126      0.878024
  H     -10.440691     -3.332949      2.876719
  H      -5.353728     -5.748884      6.702861
  H      -4.995682     -4.026853      6.905173
  H      -4.620010     -5.157732      8.224429
  H      -2.942002     -6.295617      6.848268
  H      -2.351340     -4.315259      8.245471
  H      -2.477951     -3.275774      6.828643
  H      -0.860028     -6.705650      7.067022
  H       1.533008     -7.085062      6.636037
  H       2.948329     -5.864387      8.804309
  H       3.904746     -7.519895     10.379997
  H       5.793979     -8.988055      9.672580
  H       6.708981     -8.787313      7.359268
  H       5.720540     -7.158206      5.763485
  H       2.124751     -2.844088      6.160291
  H      -0.299150     -2.473113      6.517391
  N      -4.270218     -2.152286      5.061743
  H      -4.872685     -2.220504      5.890140
  H      -4.630470     -1.356159      4.527537
  H      -3.351861     -1.859502      5.409483
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.047328165355
  N      -3.612950     -3.364766      2.012077
  C      -3.573242     -4.332579      0.912619
  C      -3.445932     -5.744897      1.458182
  N      -4.355394     -5.930557      2.617089
  C      -5.766652     -6.137753      2.187112
  C      -6.721173     -5.676315      3.276638
  N      -6.246233     -4.395818      3.839756
  Mo     -4.293570     -4.084951      3.779672
  N      -3.254845     -5.259776      5.065184
  C      -2.786701     -6.487105      4.418143
  C      -3.877855     -7.028275      3.499982
  H      -2.537486     -7.269495      5.158883
  H      -1.859309     -6.313585      3.838753
  H      -4.730642     -7.352893      4.113151
  H      -3.536216     -7.886722      2.890686
  H      -7.722709     -5.593522      2.819676
  H      -6.806521     -6.452301      4.065643
  H      -5.924187     -5.522261      1.291718
  H      -5.939242     -7.194431      1.910844
  H      -2.702337     -4.150597      0.254754
  H      -4.469645     -4.253101      0.257332
  H      -2.422576     -5.891284      1.829872
  H      -3.646646     -6.500471      0.674345
  C      -4.335365     -0.988791      1.642289
  C      -3.208564     -2.024330      1.585513
  C      -1.960470     -1.539745      2.367878
  C      -0.810737     -2.495717      2.225720
  C      -0.652807     -3.559766      3.124219
  C       0.372828     -4.490856      2.962972
  C       1.253398     -4.381355      1.880389
  S       2.535082     -5.595212      1.657474
  C       3.957172     -4.825278      2.392296
  C       5.123943     -5.604238      2.463179
  C       6.280264     -5.078388      3.035112
  C       6.293962     -3.773582      3.538708
  C       5.134358     -3.001211      3.461375
  C       3.967663     -3.517661      2.894002
  C       1.100302     -3.330151      0.965726
  C       0.082180     -2.394547      1.148030
  C      -8.403840     -4.313210      5.139876
  C      -7.290355     -3.546669      4.415882
  C      -7.863658     -2.514877      3.388421
  C      -8.429660     -3.126168      2.143414
  C      -7.592407     -3.368977      1.040151
  C      -8.063032     -4.026614     -0.091730
  C      -9.391955     -4.471789     -0.142110
  S      -9.997521     -5.345307     -1.567081
  C      -9.160664     -6.909588     -1.444277
  C      -9.132030     -7.711094     -2.597376
  C      -8.526800     -8.966533     -2.560376
  C      -7.933304     -9.434086     -1.383970
  C      -7.960331     -8.632904     -0.240047
  C      -8.573774     -7.379606     -0.261316
  C     -10.249039     -4.206608      0.933745
  C      -9.770230     -3.531085      2.057403
  C      -4.633830     -5.044016      7.134112
  C      -3.242223     -5.282430      6.531874
  C      -2.225138     -4.301095      7.148742
  C      -0.772200     -4.556095      6.830352
  C      -0.220153     -5.847987      6.863121
  C       1.133358     -6.068693      6.625508
  C       1.991866     -4.986515      6.380785
  S       3.711599     -5.200523      6.001987
  C       4.273182     -6.387026      7.195701
  C       3.764144     -6.476855      8.499813
  C       4.309313     -7.394858      9.396676
  C       5.375610     -8.215485      9.015878
  C       5.890874     -8.115284      7.721311
  C       5.339075     -7.214713      6.809502
  C       1.458781     -3.692269      6.343348
  C       0.093389     -3.491627      6.550311
  H      -4.733704     -0.884469      2.661743
  H      -3.987944      0.002740      1.312514
  H      -5.169562     -1.293254      0.995510
  H      -2.893273     -2.084390      0.525763
  H      -2.235171     -1.442731      3.430141
  H      -1.673690     -0.540432      2.002179
  H      -1.343722     -3.664825      3.964066
  H       0.503893     -5.298557      3.684572
  H       5.117721     -6.626669      2.079111
  H       7.178746     -5.696360      3.089903
  H       7.199808     -3.366605      3.989889
  H       5.127720     -1.982892      3.855144
  H       3.064793     -2.908675      2.848510
  H       1.787597     -3.245956      0.122518
  H      -0.027240     -1.573510      0.434482
  H      -9.064432     -3.610868      5.669528
  H      -7.974843     -5.003970      5.880110
  H      -9.025236     -4.897439      4.447506
  H      -6.796497     -2.921826      5.180573
  H      -7.031090     -1.848853      3.113995
  H      -8.627840     -1.906665      3.899801
  H      -6.548890     -3.052243      1.091171
  H      -7.400282     -4.216224     -0.937913
  H      -9.578978     -7.343766     -3.523511
  H      -8.510321     -9.579273     -3.463652
  H      -7.452980    -10.413215     -1.361059
  H      -7.503817     -8.985537      0.687238
  H      -8.593792     -6.766114      0.639681
  H     -11.285288     -4.545460      0.891224
  H     -10.445856     -3.334299      2.892844
  H      -5.355979     -5.755142      6.710683
  H      -4.999915     -4.032108      6.906276
  H      -4.621080     -5.157786      8.229211
  H      -2.944016     -6.298772      6.851334
  H      -2.351904     -4.319489      8.247104
  H      -2.482825     -3.277956      6.832605
  H      -0.861741     -6.706395      7.070689
  H       1.531564     -7.084113      6.639141
  H       2.941939     -5.830392      8.808496
  H       3.902541     -7.460635     10.407729
  H       5.800299     -8.928834      9.723678
  H       6.719784     -8.753727      7.410045
  H       5.726892     -7.150415      5.790786
  H       2.117826     -2.844111      6.149971
  H      -0.306183     -2.475094      6.507891
  N      -4.276288     -2.155680      5.067408
  H      -4.879033     -2.221569      5.895804
  H      -4.634154     -1.358534      4.533206
  H      -3.357367     -1.864831      5.415393
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.047335877392
  N      -3.614808     -3.367044      2.015529
  C      -3.575473     -4.335525      0.916817
  C      -3.450431     -5.747872      1.463429
  N      -4.360659     -5.931757      2.621813
  C      -5.771894     -6.136819      2.191038
  C      -6.726262     -5.673869      3.280075
  N      -6.250278     -4.393771      3.843160
  Mo     -4.297846     -4.084456      3.783496
  N      -3.261022     -5.260006      5.070088
  C      -2.793837     -6.488215      4.424396
  C      -3.884996     -7.029337      3.505899
  H      -2.545102     -7.270252      5.165619
  H      -1.866378     -6.316200      3.844739
  H      -4.738411     -7.352867      4.118826
  H      -3.543755     -7.888686      2.897651
  H      -7.727712     -5.590938      2.822966
  H      -6.811947     -6.449864      4.069098
  H      -5.928128     -5.521779      1.295071
  H      -5.947029     -7.193331      1.915218
  H      -2.703765     -4.155741      0.259412
  H      -4.471198     -4.255456      0.260566
  H      -2.427247     -5.895247      1.835147
  H      -3.651415     -6.503572      0.679770
  C      -4.331286     -0.989090      1.644943
  C      -3.207064     -2.027571      1.588724
  C      -1.957917     -1.545163      2.371023
  C      -0.810478     -2.503866      2.229832
  C      -0.655081     -3.567358      3.129426
  C       0.369173     -4.500522      2.969287
  C       1.250304     -4.393643      1.886899
  S       2.530347     -5.609487      1.665892
  C       3.954661     -4.837469      2.394190
  C       5.121904     -5.615917      2.462890
  C       6.280008     -5.088372      3.029957
  C       6.294893     -3.782213      3.530062
  C       5.134544     -3.010499      3.455220
  C       3.965898     -3.528879      2.893599
  C       1.099274     -3.343067      0.971014
  C       0.082720     -2.405509      1.152149
  C      -8.409869     -4.307434      5.140168
  C      -7.293945     -3.542840      4.417767
  C      -7.864221     -2.511347      3.388879
  C      -8.427714     -3.123765      2.143204
  C      -7.588497     -3.365590      1.041216
  C      -8.056729     -4.023611     -0.091703
  C      -9.384686     -4.471263     -0.143509
  S      -9.986833     -5.347228     -1.568811
  C      -9.143909     -6.908903     -1.446069
  C      -9.120888     -7.714656     -2.596245
  C      -8.509907     -8.967463     -2.559194
  C      -7.905657     -9.428213     -1.385633
  C      -7.926888     -8.622656     -0.244519
  C      -8.545790     -7.372017     -0.265836
  C     -10.243665     -4.207574      0.931253
  C      -9.767566     -3.530903      2.055426
  C      -4.643086     -5.042442      7.137130
  C      -3.250699     -5.281719      6.536951
  C      -2.234734     -4.299947      7.154934
  C      -0.781375     -4.552338      6.836200
  C      -0.227131     -5.843230      6.865383
  C       1.126638     -6.060758      6.625610
  C       1.982742     -4.976445      6.382260
  S       3.701684     -5.186213      5.997659
  C       4.269481     -6.377482      7.183651
  C       3.760139     -6.479607      8.486796
  C       4.310582     -7.400536      9.377532
  C       5.382352     -8.211714      8.991661
  C       5.897887     -8.099051      7.698161
  C       5.340961     -7.195525      6.792281
  C       1.447386     -3.682987      6.348275
  C       0.081957     -3.485449      6.557970
  H      -4.728589     -0.883260      2.664570
  H      -3.981333      0.001243      1.314234
  H      -5.166440     -1.292213      0.998834
  H      -2.891411     -2.088434      0.529117
  H      -2.232242     -1.446397      3.433163
  H      -1.669060     -0.546845      2.004107
  H      -1.345934     -3.669940      3.969785
  H       0.497974     -5.307399      3.692298
  H       5.114718     -6.639276      2.081307
  H       7.178915     -5.705910      3.083101
  H       7.202125     -3.373683      3.977098
  H       5.129071     -1.991373      3.846968
  H       3.061990     -2.920922      2.850840
  H       1.787108     -3.260706      0.128038
  H      -0.024710     -1.584871      0.437811
  H      -9.070266     -3.603499      5.668002
  H      -7.983518     -4.998425      5.881740
  H      -9.030778     -4.891252      4.446969
  H      -6.800223     -2.918475      5.182966
  H      -7.030622     -1.846142      3.115441
  H      -8.629047     -1.902368      3.898442
  H      -6.545659     -3.046780      1.093145
  H      -7.392564     -4.211248     -0.937235
  H      -9.576921     -7.353041     -3.520219
  H      -8.498081     -9.583607     -3.460241
  H      -7.421166    -10.405316     -1.362645
  H      -7.462024     -8.970114      0.680617
  H      -8.562011     -6.755249      0.632907
  H     -11.279474     -4.547539      0.886874
  H     -10.444674     -3.334659      2.889823
  H      -5.364850     -5.753775      6.713268
  H      -5.008820     -4.030623      6.908300
  H      -4.631407     -5.155637      8.232309
  H      -2.953375     -6.298032      6.857627
  H      -2.361349     -4.319002      8.253305
  H      -2.493469     -3.276996      6.839012
  H      -0.866941     -6.703317      7.071561
  H       1.526808     -7.075435      6.635852
  H       2.933723     -5.840473      8.799518
  H       3.903609     -7.475978     10.387859
  H       5.811123     -8.927323      9.694731
  H       6.731196     -8.729812      7.382929
  H       5.729259     -7.121206      5.774332
  H       2.104134     -2.832986      6.155089
  H      -0.319832     -2.469625      6.518176
  N      -4.277299     -2.154155      5.070075
  H      -4.876399     -2.219221      5.901227
  H      -4.638009     -1.357525      4.536945
  H      -3.357195     -1.861833      5.413903
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.047342878396
  N      -3.605073     -3.363516      2.016393
  C      -3.564567     -4.328443      0.914634
  C      -3.439765     -5.742907      1.456372
  N      -4.351168     -5.931218      2.612977
  C      -5.761708     -6.135074      2.179518
  C      -6.717541     -5.676788      3.269275
  N      -6.242586     -4.398807      3.837525
  Mo     -4.290968     -4.086991      3.781001
  N      -3.254715     -5.266656      5.064534
  C      -2.786497     -6.492676      4.415624
  C      -3.876248     -7.031517      3.493972
  H      -2.538027     -7.276934      5.154522
  H      -1.858633     -6.318432      3.837252
  H      -4.730345     -7.357387      4.104694
  H      -3.533715     -7.888752      2.883499
  H      -7.718803     -5.593128      2.811969
  H      -6.802870     -6.455794      4.055394
  H      -5.916684     -5.516879      1.285572
  H      -5.936917     -7.190526      1.899604
  H      -2.692218     -4.146739      0.258596
  H      -4.459678     -4.246434      0.257746
  H      -2.416851     -5.891117      1.828502
  H      -3.639416     -6.495915      0.669818
  C      -4.318537     -0.983018      1.653824
  C      -3.195762     -2.022814      1.594413
  C      -1.946609     -1.543578      2.378749
  C      -0.800399     -2.503198      2.236602
  C      -0.647638     -3.568944      3.133651
  C       0.375886     -4.502855      2.972551
  C       1.258659     -4.394147      1.891780
  S       2.539295     -5.609333      1.671250
  C       3.962736     -4.835890      2.400159
  C       5.129781     -5.614281      2.472300
  C       6.286654     -5.086240      3.041582
  C       6.300398     -3.779563      3.540229
  C       5.140111     -3.008001      3.462268
  C       3.972636     -3.527002      2.898970
  C       1.109981     -3.341282      0.978058
  C       0.094207     -2.403197      1.160236
  C      -8.404377     -4.316647      5.131326
  C      -7.287592     -3.549833      4.412825
  C      -7.856191     -2.516300      3.385701
  C      -8.420770     -3.124572      2.138195
  C      -7.583511     -3.362433      1.033938
  C      -8.053903     -4.015952     -0.101208
  C      -9.382221     -4.462274     -0.152923
  S      -9.987458     -5.329248     -1.582740
  C      -9.176745     -6.907679     -1.453025
  C      -9.181543     -7.723986     -2.595760
  C      -8.593869     -8.987841     -2.553503
  C      -7.986824     -9.449682     -1.381980
  C      -7.980533     -8.633584     -0.248110
  C      -8.575048     -7.371374     -0.274939
  C     -10.239175     -4.202984      0.924650
  C      -9.760799     -3.531709      2.050892
  C      -4.644079     -5.060867      7.128093
  C      -3.249011     -5.293957      6.531480
  C      -2.238024     -4.311321      7.156207
  C      -0.783077     -4.556531      6.838714
  C      -0.224850     -5.845804      6.861286
  C       1.129980     -6.057490      6.622371
  C       1.982830     -4.969028      6.386733
  S       3.702968     -5.172498      6.003630
  C       4.273708     -6.361238      7.190912
  C       3.761349     -6.466566      8.492584
  C       4.313935     -7.385329      9.384221
  C       5.390509     -8.191213      9.000730
  C       5.908792     -8.075415      7.708624
  C       5.350062     -7.173954      6.801778
  C       1.443561     -3.677009      6.359387
  C       0.077149     -3.485196      6.568344
  H      -4.715549     -0.878905      2.673676
  H      -3.966699      0.007432      1.325395
  H      -5.154041     -1.283351      1.007033
  H      -2.879443     -2.080043      0.534811
  H      -2.221550     -1.446495      3.440842
  H      -1.656333     -0.544957      2.013740
  H      -1.339601     -3.672319      3.973117
  H       0.502565     -5.311284      3.694101
  H       5.123391     -6.637980      2.091684
  H       7.185476     -5.703661      3.097155
  H       7.206655     -3.370373      3.988623
  H       5.134052     -1.988585      3.853232
  H       3.068549     -2.919561      2.854585
  H       1.799083     -3.257500      0.136273
  H      -0.010960     -1.580453      0.447991
  H      -9.066144     -3.613940      5.659038
  H      -7.979228     -5.008805      5.872467
  H      -9.023436     -4.899689      4.435785
  H      -6.795199     -2.927173      5.180320
  H      -7.021518     -1.851895      3.113567
  H      -8.620416     -1.907580      3.896563
  H      -6.540594     -3.043823      1.084861
  H      -7.391047     -4.200211     -0.948490
  H      -9.641192     -7.362473     -3.517981
  H      -8.603582     -9.612289     -3.448828
  H      -7.521156    -10.435779     -1.354778
  H      -7.512941     -8.981854      0.675337
  H      -8.570345     -6.745842      0.617638
  H     -11.275589     -4.541051      0.879981
  H     -10.436541     -3.338431      2.887098
  H      -5.362068     -5.773820      6.700542
  H      -5.013039     -4.049977      6.900338
  H      -4.634992     -5.176763      8.223017
  H      -2.950127     -6.310587      6.849597
  H      -2.366404     -4.336449      8.254236
  H      -2.500426     -3.287920      6.844809
  H      -0.862274     -6.709039      7.061442
  H       1.533600     -7.070872      6.627032
  H       2.931100     -5.831592      8.803518
  H       3.904707     -7.463266     10.393442
  H       5.820791     -8.905208      9.704499
  H       6.745918     -8.701969      7.395143
  H       5.740639     -7.097215      5.784923
  H       2.097723     -2.823730      6.172385
  H      -0.327994     -2.470492      6.534232
  N      -4.272204     -2.160502      5.073544
  H      -4.863600     -2.231231      5.909756
  H      -4.642319     -1.364378      4.546051
  H      -3.350965     -1.863425      5.410260
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.047351818915
  N      -3.605551     -3.364238      2.022115
  C      -3.564909     -4.327967      0.919354
  C      -3.440923     -5.743307      1.459103
  N      -4.353091     -5.932946      2.614890
  C      -5.763235     -6.135938      2.179844
  C      -6.720094     -5.679624      3.269467
  N      -6.244701     -4.403046      3.840787
  Mo     -4.293743     -4.089458      3.785245
  N      -3.257833     -5.270874      5.067683
  C      -2.789874     -6.496437      4.417809
  C      -3.879022     -7.034318      3.494944
  H      -2.541596     -7.281375      5.156027
  H      -1.861966     -6.321493      3.839684
  H      -4.733767     -7.360800      4.104423
  H      -3.535825     -7.890790      2.883782
  H      -7.721026     -5.594957      2.811198
  H      -6.806205     -6.460073      4.054128
  H      -5.917025     -5.516119      1.286863
  H      -5.938512     -7.190823      1.897806
  H      -2.692145     -4.145901      0.264001
  H      -4.459767     -4.244800      0.262274
  H      -2.418258     -5.892269      1.831644
  H      -3.640339     -6.495196      0.671455
  C      -4.311298     -0.980630      1.664835
  C      -3.192122     -2.024039      1.602698
  C      -1.941051     -1.550751      2.387769
  C      -0.798653     -2.514453      2.243601
  C      -0.648427     -3.581484      3.139352
  C       0.372107     -4.518338      2.976274
  C       1.253785     -4.411769      1.894506
  S       2.530618     -5.630814      1.673259
  C       3.958932     -4.859005      2.394851
  C       5.121664     -5.643239      2.472661
  C       6.281810     -5.117175      3.037165
  C       6.303101     -3.806645      3.525257
  C       5.147075     -3.029250      3.441633
  C       3.976433     -3.546225      2.883237
  C       1.107081     -3.358051      0.981382
  C       0.094822     -2.416708      1.165969
  C      -8.409732     -4.319475      5.129746
  C      -7.289692     -3.553292      4.415827
  C      -7.852368     -2.516320      3.389378
  C      -8.413666     -3.122015      2.139557
  C      -7.573129     -3.359523      1.037933
  C      -8.040575     -4.011028     -0.099418
  C      -9.369370     -4.455174     -0.155929
  S      -9.970851     -5.317194     -1.589828
  C      -9.165216     -6.898050     -1.458024
  C      -9.158729     -7.708700     -2.604668
  C      -8.575073     -8.974388     -2.561391
  C      -7.983022     -9.443420     -1.385131
  C      -7.987825     -8.632828     -0.247254
  C      -8.578569     -7.368896     -0.274945
  C     -10.229581     -4.196242      0.919085
  C      -9.753928     -3.527199      2.047530
  C      -4.654558     -5.075832      7.127840
  C      -3.256653     -5.301673      6.534767
  C      -2.251842     -4.316080      7.164748
  C      -0.795490     -4.551193      6.846328
  C      -0.230053     -5.837472      6.863674
  C       1.125789     -6.040553      6.623013
  C       1.972254     -4.946290      6.391136
  S       3.693055     -5.138644      6.005237
  C       4.272505     -6.330167      7.185487
  C       3.762775     -6.446239      8.487228
  C       4.322345     -7.366921      9.372525
  C       5.402982     -8.164173      8.982554
  C       5.918358     -8.037754      7.690272
  C       5.352963     -7.134223      6.789670
  C       1.425775     -3.657213      6.369242
  C       0.058432     -3.474006      6.579794
  H      -4.708082     -0.876627      2.684735
  H      -3.955592      0.009019      1.338100
  H      -5.147836     -1.276836      1.017350
  H      -2.876384     -2.079745      0.542878
  H      -2.215551     -1.454558      3.450038
  H      -1.646852     -0.552690      2.024306
  H      -1.339348     -3.683159      3.979912
  H       0.497319     -5.327269      3.697373
  H       5.109236     -6.669935      2.100367
  H       7.177186     -5.739154      3.097257
  H       7.211789     -3.398825      3.969958
  H       5.147142     -2.006829      3.824681
  H       3.075666     -2.934364      2.835065
  H       1.795023     -3.276114      0.138472
  H      -0.008285     -1.592893      0.454646
  H      -9.071680     -3.616424      5.656745
  H      -7.987960     -5.013627      5.870950
  H      -9.027837     -4.900406      4.431602
  H      -6.798089     -2.933249      5.185946
  H      -7.015037     -1.853757      3.120841
  H      -8.616776     -1.906447      3.898649
  H      -6.529936     -3.042332      1.092452
  H      -7.374961     -4.195206     -0.944524
  H      -9.606145     -7.341483     -3.530676
  H      -8.575794     -9.594431     -3.459822
  H      -7.520132    -10.430802     -1.357205
  H      -7.531986     -8.987020      0.679793
  H      -8.583051     -6.747426      0.620731
  H     -11.266331     -4.532738      0.870523
  H     -10.432046     -3.334092      2.881854
  H      -5.367966     -5.791821      6.697685
  H      -5.027902     -4.066703      6.899469
  H      -4.647982     -5.192814      8.222684
  H      -2.954593     -6.317740      6.851462
  H      -2.380601     -4.347686      8.262557
  H      -2.520518     -3.292795      6.858477
  H      -0.862683     -6.704970      7.060502
  H       1.535206     -7.051672      6.623074
  H       2.929258     -5.818142      8.803263
  H       3.915257     -7.453273     10.381925
  H       5.838586     -8.879778      9.681384
  H       6.758666     -8.657455      7.371723
  H       5.741285     -7.049004      5.772621
  H       2.075012     -2.799553      6.185361
  H      -0.352531     -2.461499      6.550084
  N      -4.275818     -2.164158      5.080107
  H      -4.858899     -2.239193      5.921764
  H      -4.655639     -1.369596      4.557127
  H      -3.353202     -1.862019      5.408428
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.047368981070
  N      -3.603993     -3.362236      2.030978
  C      -3.562427     -4.322631      0.925556
  C      -3.439527     -5.739889      1.460461
  N      -4.353046     -5.933818      2.614505
  C      -5.762292     -6.136056      2.177006
  C      -6.720985     -5.684529      3.266943
  N      -6.246103     -4.410615      3.843952
  Mo     -4.296503     -4.092298      3.790649
  N      -3.260449     -5.277391      5.070055
  C      -2.791892     -6.500887      4.417247
  C      -3.879541     -7.037281      3.491950
  H      -2.542921     -7.287402      5.153548
  H      -1.864202     -6.323074      3.839641
  H      -4.734977     -7.366107      4.099170
  H      -3.534643     -7.891658      2.878793
  H      -7.721232     -5.598010      2.807600
  H      -6.807971     -6.468027      4.048562
  H      -5.914867     -5.512815      1.286252
  H      -5.936543     -7.189955      1.890477
  H      -2.688904     -4.138722      0.271800
  H      -4.456749     -4.236997      0.268090
  H      -2.417294     -5.890416      1.833533
  H      -3.638240     -6.488872      0.669891
  C      -4.296862     -0.972621      1.686925
  C      -3.183973     -2.022257      1.618075
  C      -1.929565     -1.560693      2.405170
  C      -0.793360     -2.530848      2.255466
  C      -0.645810     -3.600933      3.147928
  C       0.370457     -4.541620      2.980029
  C       1.249100     -4.437153      1.895757
  S       2.519864     -5.661936      1.670423
  C       3.955665     -4.895752      2.384127
  C       5.108779     -5.692375      2.476533
  C       6.274394     -5.171205      3.034322
  C       6.310679     -3.853353      3.501266
  C       5.164293     -3.063496      3.402739
  C       3.988454     -3.575326      2.850832
  C       1.103457     -3.381802      0.984331
  C       0.096813     -2.435681      1.174729
  C      -8.415687     -4.327305      5.126024
  C      -7.291969     -3.560730      4.418483
  C      -7.847837     -2.518437      3.393554
  C      -8.407161     -3.118824      2.140512
  C      -7.564630     -3.354444      1.040212
  C      -8.030596     -4.002265     -0.099766
  C      -9.359881     -4.444245     -0.160214
  S      -9.958242     -5.303129     -1.596899
  C      -9.154804     -6.884957     -1.463542
  C      -9.144524     -7.693730     -2.611428
  C      -8.563438     -8.960529     -2.567212
  C      -7.977200     -9.432204     -1.389155
  C      -7.985544     -8.623301     -0.250075
  C      -8.573854     -7.358271     -0.278474
  C     -10.222212     -4.186727      0.913383
  C      -9.748028     -3.521229      2.044337
  C      -4.671572     -5.103865      7.123723
  C      -3.268658     -5.316395      6.537059
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  C       1.954693     -4.910845      6.399983
  S       3.677088     -5.084750      6.012218
  C       4.269130     -6.279938      7.182448
  C       3.761852     -6.412758      8.483448
  C       4.331438     -7.335881      9.359824
  C       5.419263     -8.119056      8.961597
  C       5.931870     -7.975973      7.669901
  C       5.356932     -7.069852      6.778101
  C       1.396223     -3.626934      6.386908
  C       0.027220     -3.458111      6.598805
  H      -4.691867     -0.870491      2.707583
  H      -3.935000      0.016162      1.364440
  H      -5.135919     -1.260410      1.038731
  H      -2.869466     -2.073791      0.557750
  H      -2.203182     -1.468030      3.467933
  H      -1.628814     -0.562818      2.046540
  H      -1.334097     -3.701595      3.990587
  H       0.494144     -5.352269      3.699375
  H       5.084392     -6.724831      2.121162
  H       7.162021     -5.802945      3.106181
  H       7.223320     -3.449232      3.941182
  H       5.176476     -2.035214      3.769454
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  H       1.788130     -3.302148      0.138569
  H      -0.004579     -1.610012      0.465315
  H      -9.078676     -3.624743      5.652324
  H      -7.997580     -5.023802      5.867111
  H      -9.031970     -4.905982      4.424479
  H      -6.801732     -2.944606      5.192538
  H      -7.006899     -1.858616      3.129407
  H      -8.611529     -1.906966      3.901948
  H      -6.520876     -3.039559      1.097754
  H      -7.362972     -4.186045     -0.943322
  H      -9.586648     -7.324426     -3.539151
  H      -8.561168     -9.579107     -3.466644
  H      -7.515931    -10.420307     -1.360562
  H      -7.534016     -8.979806      0.678141
  H      -8.580850     -6.737507      0.617751
  H     -11.259094     -4.522301      0.861854
  H     -10.427516     -3.329442      2.877815
  H      -5.377222     -5.823432      6.686834
  H      -5.051548     -4.096926      6.896583
  H      -4.670190     -5.225352      8.218110
  H      -2.961053     -6.331895      6.850003
  H      -2.404582     -4.369944      8.274607
  H      -2.553787     -3.303270      6.880783
  H      -0.863843     -6.700854      7.056183
  H       1.537728     -7.021879      6.616725
  H       2.922450     -5.795984      8.806010
  H       3.926282     -7.435424     10.368765
  H       5.862515     -8.836703      9.653454
  H       6.777816     -8.584502      7.344833
  H       5.743094     -6.971449      5.761403
  H       2.037463     -2.761944      6.209494
  H      -0.393338     -2.449346      6.576699
  N      -4.280806     -2.171395      5.090944
  H      -4.843759     -2.256570      5.945249
  H      -4.683958     -1.380840      4.579417
  H      -3.355619     -1.856509      5.399563
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.047396961051
  N      -3.600582     -3.360797      2.040811
  C      -3.558200     -4.315993      0.931000
  C      -3.437285     -5.735977      1.458960
  N      -4.352760     -5.935372      2.610756
  C      -5.761268     -6.135089      2.170251
  C      -6.721804     -5.688033      3.260548
  N      -6.246411     -4.417681      3.844424
  Mo     -4.297488     -4.098324      3.795529
  N      -3.263519     -5.289340      5.071190
  C      -2.794681     -6.509975      4.413347
  C      -3.880779     -7.042597      3.484149
  H      -2.545789     -7.299474      5.146485
  H      -1.866857     -6.328728      3.837095
  H      -4.737352     -7.374482      4.088058
  H      -3.534211     -7.894004      2.867753
  H      -7.720821     -5.597490      2.799538
  H      -6.811518     -6.475050      4.038344
  H      -5.912077     -5.507004      1.282595
  H      -5.934786     -7.187512      1.877838
  H      -2.683866     -4.129277      0.279226
  H      -4.451916     -4.226346      0.273279
  H      -2.415802     -5.889525      1.832758
  H      -3.635746     -6.480643      0.664241
  C      -4.280243     -0.964245      1.716470
  C      -3.174027     -2.020207      1.637381
  C      -1.915935     -1.572183      2.426654
  C      -0.785821     -2.548136      2.269467
  C      -0.640738     -3.623043      3.156580
  C       0.372226     -4.566336      2.982478
  C       1.248209     -4.460941      1.896141
  S       2.513700     -5.690145      1.663895
  C       3.956272     -4.929992      2.371089
  C       5.099449     -5.738721      2.479361
  C       6.269928     -5.222661      3.031728
  C       6.320968     -3.898136      3.477909
  C       5.184645     -3.096037      3.362931
  C       4.004335     -3.602421      2.815757
  C       1.103120     -3.402249      0.988585
  C       0.101292     -2.452660      1.186165
  C      -8.420106     -4.333563      5.119832
  C      -7.292312     -3.567093      4.418812
  C      -7.841514     -2.518542      3.395919
  C      -8.398124     -3.112591      2.138770
  C      -7.553002     -3.344908      1.039809
  C      -8.016965     -3.987921     -0.103607
  C      -9.346634     -4.428108     -0.169150
  S      -9.940325     -5.283617     -1.609445
  C      -9.148059     -6.870054     -1.469216
  C      -9.144052     -7.682413     -2.614906
  C      -8.572968     -8.953406     -2.567002
  C      -7.989956     -9.426205     -1.387619
  C      -7.991742     -8.613783     -0.251200
  C      -8.570055     -7.344047     -0.283051
  C     -10.211564     -4.173274      0.902948
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  C      -3.281104     -5.338252      6.537854
  C      -2.300059     -4.343341      7.189411
  C      -0.839495     -4.543770      6.869078
  C      -0.248540     -5.818783      6.872003
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  C       1.934865     -4.878149      6.407740
  S       3.658316     -5.032706      6.016449
  C       4.265232     -6.226699      7.180206
  C       3.761985     -6.371339      8.481412
  C       4.343296     -7.292534      9.352202
  C       5.438706     -8.061908      8.948105
  C       5.947148     -7.906981      7.656041
  C       5.360747     -7.002915      6.769783
  C       1.362812     -3.600316      6.399941
  C      -0.007764     -3.446776      6.613877
  H      -4.671820     -0.866716      2.738802
  H      -3.912517      0.024438      1.400502
  H      -5.122744     -1.241311      1.067864
  H      -2.861755     -2.065274      0.576146
  H      -2.188478     -1.484920      3.490085
  H      -1.608639     -0.573871      2.074830
  H      -1.326720     -3.724988      4.000990
  H       0.495055     -5.380429      3.698126
  H       5.063358     -6.776496      2.140853
  H       7.149518     -5.864002      3.116415
  H       7.237054     -3.498057      3.914328
  H       5.208447     -2.062302      3.713296
  H       3.119416     -2.970394      2.743757
  H       1.784758     -3.322678      0.140367
  H       0.000795     -1.624003      0.480109
  H      -9.083828     -3.631550      5.645956
  H      -8.005754     -5.032858      5.860438
  H      -9.035124     -4.909398      4.414879
  H      -6.802825     -2.955680      5.196929
  H      -6.997115     -1.860770      3.137556
  H      -8.604956     -1.906365      3.903692
  H      -6.508798     -3.032116      1.101413
  H      -7.347213     -4.170332     -0.945769
  H      -9.582976     -7.312667     -3.543974
  H      -8.575646     -9.574489     -3.464723
  H      -7.536532    -10.417828     -1.356028
  H      -7.542272     -8.970771      0.677806
  H      -8.570597     -6.720387      0.611164
  H     -11.248384     -4.508400      0.847745
  H     -10.420714     -3.323206      2.870108
  H      -5.386222     -5.864329      6.671417
  H      -5.076616     -4.136945      6.894962
  H      -4.693986     -5.271604      8.211423
  H      -2.965920     -6.352896      6.845745
  H      -2.431164     -4.398525      8.285972
  H      -2.590514     -3.320433      6.902575
  H      -0.864149     -6.700637      7.058453
  H       1.540578     -6.994308      6.616886
  H       2.916447     -5.765499      8.808646
  H       3.941156     -7.401474     10.361362
  H       5.891057     -8.778051      9.635604
  H       6.798960     -8.504756      7.326358
  H       5.743607     -6.895311      5.752763
  H       1.994893     -2.728053      6.224885
  H      -0.439060     -2.442450      6.596352
  N      -4.283839     -2.184465      5.105596
  H      -4.820753     -2.285099      5.974757
  H      -4.717138     -1.399497      4.610460
  H      -3.356517     -1.853383      5.389933
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.047426221172
  N      -3.596450     -3.358804      2.049855
  C      -3.553469     -4.308087      0.935099
  C      -3.434611     -5.731035      1.455200
  N      -4.351985     -5.936629      2.604705
  C      -5.759784     -6.133624      2.161353
  C      -6.722084     -5.691339      3.252186
  N      -6.245987     -4.424894      3.843296
  Mo     -4.297732     -4.104655      3.799124
  N      -3.265742     -5.302131      5.070322
  C      -2.796734     -6.519478      4.406615
  C      -3.881359     -7.047935      3.473474
  H      -2.547602     -7.312271      5.136127
  H      -1.868979     -6.334249      3.831596
  H      -4.738994     -7.383259      4.073920
  H      -3.533005     -7.895990      2.853399
  H      -7.719758     -5.596208      2.789532
  H      -6.814802     -6.482044      4.025900
  H      -5.908952     -5.500173      1.277216
  H      -5.932305     -7.184418      1.862498
  H      -2.678450     -4.118034      0.285326
  H      -4.446752     -4.213885      0.277473
  H      -2.413903     -5.888014      1.829578
  H      -3.633034     -6.470806      0.655889
  C      -4.263081     -0.955299      1.747512
  C      -3.163621     -2.017412      1.656868
  C      -1.901774     -1.583670      2.448356
  C      -0.777645     -2.565039      2.282671
  C      -0.634253     -3.645330      3.163630
  C       0.376071     -4.590348      2.982657
  C       1.249240     -4.482606      1.894263
  S       2.511002     -5.714575      1.654665
  C       3.958631     -4.959540      2.357786
  C       5.092872     -5.778394      2.481676
  C       6.266996     -5.266532      3.030187
  C       6.330607     -3.936373      3.457575
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  C       4.019962     -3.625786      2.781905
  C       1.103671     -3.420266      0.991179
  C       0.106057     -2.468106      1.196623
  C      -8.423549     -4.339774      5.112340
  C      -7.291742     -3.573453      4.417780
  C      -7.834278     -2.518080      3.397232
  C      -8.388383     -3.105281      2.135899
  C      -7.540772     -3.334216      1.038194
  C      -8.002923     -3.972258     -0.108582
  C      -9.333045     -4.410447     -0.179197
  S      -9.921642     -5.263675     -1.622530
  C      -9.143406     -6.855528     -1.472090
  C      -9.149802     -7.674468     -2.613511
  C      -8.591482     -8.950585     -2.559794
  C      -8.010143     -9.422726     -1.379061
  C      -8.001183     -8.603882     -0.247569
  C      -8.566724     -7.328288     -0.284926
  C     -10.200514     -4.158112      0.891376
  C      -9.730310     -3.502240      2.029641
  C      -4.705805     -5.182845      7.110459
  C      -3.292495     -5.361979      6.536426
  C      -2.324227     -4.362288      7.199279
  C      -0.861857     -4.545391      6.878448
  C      -0.257822     -5.814338      6.877294
  C       1.102931     -5.972601      6.632844
  C       1.915420     -4.849888      6.414157
  S       3.639792     -4.986374      6.020054
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  C       3.760948     -6.330867      8.481200
  C       4.353235     -7.248572      9.348399
  C       5.455959     -8.005205      8.940412
  C       5.960716     -7.841103      7.647929
  C       5.363588     -6.940736      6.765267
  C       1.330324     -3.578126      6.410318
  C      -0.041637     -3.439112      6.626020
  H      -4.650590     -0.863111      2.771788
  H      -3.889697      0.033432      1.438579
  H      -5.109362     -1.221025      1.098832
  H      -2.853943     -2.055114      0.594638
  H      -2.173146     -1.502610      3.512491
  H      -1.587924     -0.584730      2.104180
  H      -1.317589     -3.749642      4.009893
  H       0.498802     -5.408333      3.693988
  H       5.046814     -6.820679      2.158545
  H       7.139293     -5.916000      3.127587
  H       7.249134     -3.539669      3.891914
  H       5.237163     -2.085533      3.661495
  H       3.142705     -2.984789      2.696965
  H       1.782076     -3.339797      0.140457
  H       0.005646     -1.636198      0.494384
  H      -9.087994     -3.638468      5.638520
  H      -8.012763     -5.041912      5.852297
  H      -9.037435     -4.912722      4.404103
  H      -6.802748     -2.967076      5.199950
  H      -6.986279     -1.862509      3.144916
  H      -8.597255     -1.905148      3.904588
  H      -6.496000     -3.023986      1.103992
  H      -7.331133     -4.153682     -0.949330
  H      -9.586550     -7.305853     -3.544053
  H      -8.602371     -9.576393     -3.454192
  H      -7.566758    -10.418701     -1.342800
  H      -7.552415     -8.959729      0.682183
  H      -8.556948     -6.699560      0.605632
  H     -11.237204     -4.492964      0.832620
  H     -10.413217     -3.315486      2.861392
  H      -5.394046     -5.906496      6.653098
  H      -5.099996     -4.178976      6.893301
  H      -4.716275     -5.322221      8.202637
  H      -2.969445     -6.375793      6.838527
  H      -2.456747     -4.428994      8.295012
  H      -2.625955     -3.340034      6.921908
  H      -0.864471     -6.702968      7.060777
  H       1.542979     -6.970520      6.617963
  H       2.909441     -5.735161      8.811574
  H       3.953706     -7.364842     10.357759
  H       5.916825     -8.718588      9.625101
  H       6.818165     -8.429029      7.315155
  H       5.743494     -6.826140      5.747903
  H       1.953626     -2.699180      6.236652
  H      -0.483211     -2.439192      6.612035
  N      -4.286128     -2.198963      5.119921
  H      -4.792239     -2.316699      6.005149
  H      -4.753521     -1.421510      4.644441
  H      -3.357648     -1.848824      5.376335
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.047508923899
  N      -3.591318     -3.363251      2.065207
  C      -3.547166     -4.306844      0.945110
  C      -3.433898     -5.732841      1.458286
  N      -4.355002     -5.941228      2.604539
  C      -5.762441     -6.132071      2.156459
  C      -6.726789     -5.690327      3.246142
  N      -6.248228     -4.427452      3.843617
  Mo     -4.298301     -4.116983      3.808291
  N      -3.275343     -5.323210      5.078030
  C      -2.807063     -6.538087      4.408632
  C      -3.890119     -7.058588      3.468955
  H      -2.562045     -7.335547      5.134528
  H      -1.877105     -6.351770      3.837696
  H      -4.750448     -7.395173      4.064801
  H      -3.542040     -7.904247      2.845424
  H      -7.722279     -5.588832      2.780051
  H      -6.826144     -6.483692      4.016185
  H      -5.907368     -5.494209      1.274817
  H      -5.936686     -7.181020      1.852659
  H      -2.670080     -4.115685      0.298546
  H      -4.438314     -4.206882      0.285525
  H      -2.414805     -5.895549      1.834479
  H      -3.632981     -6.467718      0.654588
  C      -4.242730     -0.952703      1.783935
  C      -3.150670     -2.021297      1.682676
  C      -1.886065     -1.601503      2.476841
  C      -0.766900     -2.587363      2.304715
  C      -0.628386     -3.673271      3.179563
  C       0.378244     -4.621130      2.992865
  C       1.251946     -4.510816      1.905000
  S       2.505600     -5.749358      1.656935
  C       3.963829     -5.004596      2.348910
  C       5.084469     -5.839538      2.489059
  C       6.267030     -5.336509      3.027763
  C       6.352310     -3.999888      3.430365
  C       5.238540     -3.171786      3.283004
  C       4.047149     -3.664381      2.747582
  C       1.110301     -3.443171      1.007600
  C       0.116875     -2.487811      1.219007
  C      -8.429495     -4.335961      5.104555
  C      -7.292445     -3.572956      4.415013
  C      -7.827777     -2.513707      3.394369
  C      -8.378204     -3.095591      2.128873
  C      -7.526936     -3.321796      1.033201
  C      -7.986399     -3.954514     -0.117698
  C      -9.317057     -4.390237     -0.194855
  S      -9.901260     -5.239094     -1.642827
  C      -9.136013     -6.836276     -1.487280
  C      -9.152045     -7.659619     -2.625843
  C      -8.603657     -8.939767     -2.569490
  C      -8.023037     -9.412618     -1.388406
  C      -8.004625     -8.589727     -0.260218
  C      -8.560000     -7.309587     -0.300434
  C     -10.187816     -4.140195      0.873616
  C      -9.720455     -3.489644      2.016326
  C      -4.730873     -5.235382      7.109095
  C      -3.311362     -5.392897      6.543505
  C      -2.360234     -4.385645      7.219507
  C      -0.895176     -4.544784      6.899014
  C      -0.271258     -5.804034      6.898538
  C       1.090955     -5.941655      6.649980
  C       1.884633     -4.806758      6.424721
  S       3.607448     -4.915361      6.016946
  C       4.256169     -6.102362      7.164819
  C       3.773982     -6.265343      8.471677
  C       4.387291     -7.178343      9.329100
  C       5.493884     -7.920836      8.905681
  C       5.981051     -7.747578      7.607629
  C       5.362665     -6.852038      6.734717
  C       1.279572     -3.544297      6.420730
  C      -0.093296     -3.426134      6.642598
  H      -4.625820     -0.866708      2.810342
  H      -3.863130      0.036128      1.482936
  H      -5.092850     -1.205904      1.135186
  H      -2.842464     -2.052526      0.619728
  H      -2.157592     -1.527207      3.541516
  H      -1.566259     -0.601526      2.141102
  H      -1.311859     -3.780363      4.025489
  H       0.498048     -5.444436      3.698423
  H       5.021025     -6.887268      2.187227
  H       7.128551     -5.998337      3.137836
  H       7.277206     -3.610247      3.857612
  H       5.288396     -2.127974      3.598983
  H       3.180778     -3.010086      2.651053
  H       1.788212     -3.361199      0.156585
  H       0.019188     -1.651558      0.521560
  H      -9.093660     -3.633154      5.629157
  H      -8.023551     -5.040107      5.845351
  H      -9.042938     -4.906368      4.393768
  H      -6.803702     -2.969690      5.199648
  H      -6.976943     -1.859499      3.147891
  H      -8.591315     -1.900295      3.900267
  H      -6.482041     -3.012874      1.104055
  H      -7.312584     -4.133392     -0.957419
  H      -9.588991     -7.290958     -3.556278
  H      -8.622132     -9.568698     -3.461575
  H      -7.588003    -10.412184     -1.349742
  H      -7.556381     -8.945342      0.669943
  H      -8.542070     -6.678587      0.588368
  H     -11.225103     -4.472314      0.809707
  H     -10.406184     -3.304362      2.846091
  H      -5.407230     -5.962616      6.639950
  H      -5.135130     -4.234217      6.897464
  H      -4.748275     -5.384326      8.199943
  H      -2.976612     -6.404422      6.840488
  H      -2.494666     -4.465882      8.314064
  H      -2.676687     -3.365041      6.952439
  H      -0.863800     -6.701642      7.084738
  H       1.546241     -6.932758      6.635101
  H       2.919675     -5.680363      8.813905
  H       4.001361     -7.301924     10.342889
  H       5.971443     -8.630465      9.582842
  H       6.841202     -8.324657      7.263007
  H       5.728586     -6.729945      5.713019
  H       1.888048     -2.656346      6.239997
  H      -0.550343     -2.433145      6.628584
  N      -4.289245     -2.221426      5.145608
  H      -4.778664     -2.357315      6.037461
  H      -4.777315     -1.447794      4.685508
  H      -3.361840     -1.860409      5.390291
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.047065785284
  N      -3.584281     -3.399690      2.117665
  C      -3.531035     -4.339580      0.989738
  C      -3.431834     -5.765828      1.505180
  N      -4.366839     -5.960024      2.642478
  C      -5.772100     -6.137354      2.174156
  C      -6.745525     -5.681842      3.250073
  N      -6.266139     -4.421315      3.857354
  Mo     -4.304344     -4.155628      3.848903
  N      -3.315814     -5.362926      5.138967
  C      -2.850498     -6.583633      4.470425
  C      -3.927571     -7.086852      3.511408
  H      -2.627958     -7.387032      5.197159
  H      -1.907574     -6.410485      3.918088
  H      -4.798234     -7.414153      4.097321
  H      -3.586666     -7.937552      2.890703
  H      -7.732140     -5.566639      2.767422
  H      -6.871417     -6.475735      4.014242
  H      -5.902426     -5.499747      1.289809
  H      -5.950621     -7.184654      1.871780
  H      -2.647500     -4.153410      0.350710
  H      -4.412882     -4.234576      0.318824
  H      -2.418604     -5.940244      1.891015
  H      -3.631110     -6.499077      0.699637
  C      -4.214859     -0.983011      1.878103
  C      -3.132485     -2.057167      1.750192
  C      -1.864835     -1.658856      2.545357
  C      -0.742027     -2.641079      2.358774
  C      -0.599266     -3.735899      3.224632
  C       0.404229     -4.683613      3.016911
  C       1.272894     -4.560149      1.923702
  S       2.499630     -5.812365      1.620919
  C       3.994136     -5.111173      2.273327
  C       5.100537     -5.974532      2.354548
  C       6.320004     -5.502682      2.838190
  C       6.452566     -4.174087      3.254461
  C       5.349634     -3.322019      3.173354
  C       4.124397     -3.781111      2.685138
  C       1.131855     -3.476854      1.045647
  C       0.138596     -2.523580      1.273932
  C      -8.451333     -4.339038      5.097341
  C      -7.309174     -3.571981      4.420269
  C      -7.846179     -2.511028      3.404629
  C      -8.385216     -3.075476      2.124057
  C      -7.521642     -3.279226      1.030920
  C      -7.967891     -3.894670     -0.136257
  C      -9.294721     -4.339824     -0.233596
  S      -9.867931     -5.181554     -1.696017
  C      -9.083526     -6.771251     -1.565506
  C      -9.102253     -7.592711     -2.706796
  C      -8.532565     -8.864444     -2.666604
  C      -7.931883     -9.334418     -1.493396
  C      -7.911959     -8.514766     -0.363577
  C      -8.488340     -7.243437     -0.391046
  C     -10.175700     -4.109997      0.831879
  C      -9.722987     -3.476740      1.992644
  C      -4.794574     -5.306137      7.149350
  C      -3.363180     -5.426865      6.604367
  C      -2.442263     -4.399366      7.293373
  C      -0.975239     -4.534747      6.974652
  C      -0.327432     -5.779577      7.013031
  C       1.028969     -5.905122      6.730437
  C       1.790772     -4.768336      6.423359
  S       3.488528     -4.856207      5.929928
  C       4.216984     -5.970510      7.100887
  C       3.808967     -6.045758      8.441064
  C       4.474762     -6.896234      9.322111
  C       5.562333     -7.661303      8.887126
  C       5.975040     -7.576395      7.555273
  C       5.300291     -6.744681      6.659934
  C       1.162440     -3.516413      6.388372
  C      -0.203039     -3.412275      6.653139
  H      -4.574393     -0.919215      2.915388
  H      -3.833217      0.010551      1.594371
  H      -5.078754     -1.211319      1.239273
  H      -2.828823     -2.079047      0.684745
  H      -2.136597     -1.607417      3.612387
  H      -1.545301     -0.650384      2.234159
  H      -1.282201     -3.856512      4.071199
  H       0.528892     -5.523135      3.702912
  H       4.998919     -7.018650      2.051371
  H       7.172161     -6.183651      2.896599
  H       7.406567     -3.811183      3.639807
  H       5.429776     -2.283037      3.499750
  H       3.268399     -3.103668      2.641795
  H       1.804644     -3.384002      0.191332
  H       0.035289     -1.677315      0.589623
  H      -9.120168     -3.640978      5.623006
  H      -8.049074     -5.048367      5.835463
  H      -9.060372     -4.904455      4.377692
  H      -6.825554     -2.972389      5.211538
  H      -7.001908     -1.842859      3.173836
  H      -8.618852     -1.913824      3.916552
  H      -6.481535     -2.958148      1.118633
  H      -7.291054     -4.047706     -0.979038
  H      -9.563203     -7.225526     -3.625938
  H      -8.554037     -9.491492     -3.559856
  H      -7.483658    -10.328610     -1.465315
  H      -7.450447     -8.864207      0.563094
  H      -8.469921     -6.622838      0.504800
  H     -11.213357     -4.438179      0.751042
  H     -10.419496     -3.305538      2.816633
  H      -5.443241     -6.051605      6.670574
  H      -5.225242     -4.315500      6.933100
  H      -4.825579     -5.453277      8.240181
  H      -2.997529     -6.426782      6.905236
  H      -2.584080     -4.487332      8.386386
  H      -2.770572     -3.382669      7.028514
  H      -0.899458     -6.678950      7.251190
  H       1.500154     -6.888846      6.741868
  H       2.971654     -5.439115      8.789217
  H       4.147337     -6.951360     10.362372
  H       6.083143     -8.321278      9.582796
  H       6.817970     -8.174199      7.203214
  H       5.604261     -6.691202      5.612521
  H       1.744658     -2.628211      6.135306
  H      -0.678929     -2.428826      6.608161
  N      -4.329938     -2.281527      5.228935
  H      -4.845998     -2.468192      6.094838
  H      -4.819212     -1.507787      4.772474
  H      -3.417691     -1.916395      5.518329
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.047275985362
  N      -3.576964     -3.399550      2.125395
  C      -3.522579     -4.333381      0.992970
  C      -3.427318     -5.762908      1.499876
  N      -4.364831     -5.962928      2.634483
  C      -5.769763     -6.135387      2.163660
  C      -6.744411     -5.683420      3.240493
  N      -6.262776     -4.427185      3.854530
  Mo     -4.301710     -4.164032      3.851182
  N      -3.317114     -5.380730      5.135916
  C      -2.852276     -6.597667      4.460868
  C      -3.928023     -7.094875      3.497601
  H      -2.630650     -7.405153      5.183397
  H      -1.909009     -6.421029      3.910122
  H      -4.800185     -7.425220      4.079529
  H      -3.585739     -7.941855      2.872550
  H      -7.729754     -5.562988      2.756772
  H      -6.873386     -6.480578      4.000914
  H      -5.897406     -5.492403      1.282868
  H      -5.949142     -7.180819      1.854925
  H      -2.637443     -4.144559      0.357018
  H      -4.403263     -4.222896      0.321420
  H      -2.415200     -5.941669      1.886661
  H      -3.626671     -6.490782      0.689514
  C      -4.196289     -0.977339      1.904561
  C      -3.119542     -2.056187      1.768004
  C      -1.850157     -1.669512      2.566775
  C      -0.732501     -2.655849      2.374530
  C      -0.594515     -3.755777      3.234149
  C       0.406011     -4.705592      3.022468
  C       1.275243     -4.580375      1.930315
  S       2.497412     -5.836904      1.625692
  C       3.997031     -5.138875      2.271052
  C       5.093410     -6.012344      2.374627
  C       6.315847     -5.544432      2.854496
  C       6.461455     -4.209433      3.245099
  C       5.368785     -3.346751      3.140865
  C       4.140963     -3.801905      2.655770
  C       1.137348     -3.493375      1.056276
  C       0.148262     -2.537134      1.289614
  C      -8.451090     -4.338710      5.090113
  C      -7.304470     -3.574644      4.417338
  C      -7.833509     -2.508090      3.402465
  C      -8.370169     -3.067971      2.119265
  C      -7.504524     -3.271408      1.028021
  C      -7.949961     -3.882101     -0.141702
  C      -9.278161     -4.321982     -0.243720
  S      -9.848276     -5.156501     -1.710605
  C      -9.088426     -6.756734     -1.569653
  C      -9.121490     -7.583358     -2.707092
  C      -8.571862     -8.863427     -2.661187
  C      -7.976755     -9.337184     -1.486521
  C      -7.942425     -8.512531     -0.360856
  C      -8.498413     -7.232067     -0.393641
  C     -10.161158     -4.092564      0.820046
  C      -9.709121     -3.464267      1.983469
  C      -4.809629     -5.356473      7.138621
  C      -3.373943     -5.458017      6.600367
  C      -2.467624     -4.426727      7.302599
  C      -0.998816     -4.540585      6.984401
  C      -0.333936     -5.776790      7.019176
  C       1.024193     -5.882686      6.736737
  C       1.770426     -4.734440      6.433054
  S       3.469191     -4.798223      5.938097
  C       4.213861     -5.911735      7.099681
  C       3.813904     -5.999215      8.441424
  C       4.492655     -6.848838      9.313544
  C       5.584940     -7.600825      8.867984
  C       5.989375     -7.503755      7.534323
  C       5.302066     -6.673039      6.647867
  C       1.125098     -3.491348      6.402334
  C      -0.241844     -3.406694      6.667021
  H      -4.554990     -0.917976      2.942211
  H      -3.808993      0.015813      1.627348
  H      -5.061709     -1.196311      1.264256
  H      -2.816587     -2.071028      0.702360
  H      -2.122821     -1.623498      3.633712
  H      -1.524688     -0.660923      2.262287
  H      -1.277180     -3.878449      4.080378
  H       0.527441     -5.548543      3.704635
  H       4.981388     -7.061169      2.091957
  H       7.159861     -6.233667      2.930891
  H       7.417414     -3.849379      3.628204
  H       5.459605     -2.302521      3.446914
  H       3.293617     -3.115617      2.593875
  H       1.809636     -3.399861      0.201669
  H       0.047949     -1.687529      0.608987
  H      -9.118974     -3.639241      5.615060
  H      -8.053123     -5.050318      5.828404
  H      -9.060306     -4.901381      4.368589
  H      -6.820345     -2.979100      5.211124
  H      -6.985066     -1.843561      3.176286
  H      -8.605300     -1.908254      3.912494
  H      -6.463305     -2.954806      1.119169
  H      -7.271132     -4.036087     -0.982677
  H      -9.577451     -7.213960     -3.627889
  H      -8.604398     -9.494178     -3.551517
  H      -7.544270    -10.338170     -1.454000
  H      -7.484613     -8.864675      0.566548
  H      -8.467684     -6.607047      0.498804
  H     -11.199424     -4.417810      0.735728
  H     -10.406939     -3.293246      2.806349
  H      -5.448366     -6.103398      6.648859
  H      -5.248368     -4.368200      6.928175
  H      -4.845879     -5.514412      8.227793
  H      -3.000323     -6.456827      6.894642
  H      -2.610368     -4.528882      8.394213
  H      -2.809436     -3.411579      7.048991
  H      -0.893798     -6.684637      7.253850
  H       1.509081     -6.859797      6.745582
  H       2.972659     -5.403084      8.798012
  H       4.171399     -6.913688     10.355138
  H       6.115738     -8.260095      9.556701
  H       6.835927     -8.091363      7.173902
  H       5.599607     -6.610325      5.599054
  H       1.695557     -2.594548      6.152831
  H      -0.731021     -2.429626      6.625831
  N      -4.326287     -2.297528      5.241353
  H      -4.813278     -2.497744      6.120964
  H      -4.844215     -1.531623      4.803744
  H      -3.413114     -1.916221      5.505939
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.047469964706
  N      -3.565669     -3.400562      2.134071
  C      -3.509983     -4.328066      0.996992
  C      -3.420540     -5.761090      1.494956
  N      -4.361927     -5.966412      2.625625
  C      -5.765973     -6.132818      2.150325
  C      -6.742780     -5.684855      3.227036
  N      -6.259103     -4.433741      3.849363
  Mo     -4.298686     -4.173222      3.853150
  N      -3.319200     -5.400165      5.132838
  C      -2.855597     -6.613836      4.451790
  C      -3.929574     -7.103959      3.483227
  H      -2.636407     -7.425698      5.170169
  H      -1.911213     -6.434742      3.903574
  H      -4.804141     -7.436188      4.060435
  H      -3.586393     -7.947644      2.854212
  H      -7.726472     -5.559040      2.741518
  H      -6.875558     -6.485768      3.983017
  H      -5.889138     -5.484237      1.273051
  H      -5.947009     -7.176093      1.834791
  H      -2.622208     -4.137617      0.365251
  H      -4.388519     -4.211013      0.323741
  H      -2.410067     -5.944936      1.883734
  H      -3.619412     -6.483257      0.679437
  C      -4.173156     -0.973507      1.929337
  C      -3.101828     -2.056869      1.786347
  C      -1.831873     -1.681554      2.590174
  C      -0.719500     -2.672585      2.393986
  C      -0.587853     -3.777072      3.248143
  C       0.408647     -4.730236      3.033730
  C       1.279531     -4.604798      1.943418
  S       2.496869     -5.866418      1.639645
  C       4.001495     -5.169357      2.275679
  C       5.092249     -6.048205      2.390617
  C       6.317535     -5.582089      2.864900
  C       6.471700     -4.243207      3.238531
  C       5.384766     -3.374810      3.122538
  C       4.154343     -3.828273      2.642863
  C       1.147016     -3.514167      1.072911
  C       0.162701     -2.553972      1.309861
  C      -8.451994     -4.340999      5.078014
  C      -7.300189     -3.578870      4.412117
  C      -7.819574     -2.505723      3.398815
  C      -8.352121     -3.059168      2.111487
  C      -7.482941     -3.260883      1.023225
  C      -7.925588     -3.866023     -0.150313
  C      -9.254804     -4.300738     -0.259227
  S      -9.819481     -5.126836     -1.732171
  C      -9.095931     -6.742265     -1.574903
  C      -9.149847     -7.578154     -2.704719
  C      -8.627906     -8.869184     -2.648114
  C      -8.040262     -9.345218     -1.470640
  C      -7.985428     -8.511556     -0.352501
  C      -8.512986     -7.219348     -0.395744
  C     -10.141511     -4.072735      0.801704
  C      -9.691960     -3.450709      1.968974
  C      -4.825156     -5.408086      7.127220
  C      -3.385300     -5.490048      6.596357
  C      -2.494760     -4.454688      7.312488
  C      -1.023968     -4.543657      6.995749
  C      -0.340000     -5.769962      7.021722
  C       1.020064     -5.852280      6.740054
  C       1.748674     -4.689878      6.446540
  S       3.448727     -4.724001      5.951451
  C       4.210245     -5.844155      7.095801
  C       3.816688     -5.955405      8.437564
  C       4.508690     -6.809683      9.294718
  C       5.607591     -7.542657      8.834265
  C       6.005444     -7.421772      7.500509
  C       5.305394     -6.586367      6.628710
  C       1.084352     -3.456912      6.425947
  C      -0.284172     -3.395762      6.689043
  H      -4.531612     -0.916664      2.967053
  H      -3.780112      0.018661      1.656857
  H      -5.039583     -1.184851      1.287623
  H      -2.797769     -2.065440      0.721084
  H      -2.106753     -1.640459      3.656681
  H      -1.500164     -0.673081      2.292228
  H      -1.271265     -3.900494      4.093251
  H       0.525130     -5.576028      3.712924
  H       4.973418     -7.099817      2.121318
  H       7.156929     -6.275789      2.950571
  H       7.429667     -3.884240      3.617555
  H       5.482817     -2.327566      3.415624
  H       3.311722     -3.137633      2.572114
  H       1.819895     -3.420861      0.218785
  H       0.067252     -1.701103      0.632603
  H      -9.119601     -3.640751      5.602199
  H      -8.059403     -5.055941      5.815952
  H      -9.060199     -4.899998      4.352919
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  H      -6.966615     -1.844810      3.178943
  H      -8.591046     -1.903735      3.906734
  H      -6.440831     -2.948733      1.119501
  H      -7.243328     -4.020198     -0.988414
  H      -9.600222     -7.207979     -3.628019
  H      -8.676463     -9.506980     -3.532695
  H      -7.629527    -10.355011     -1.429856
  H      -7.532847     -8.865474      0.576711
  H      -8.465865     -6.586525      0.490463
  H     -11.180324     -4.394611      0.711857
  H     -10.392253     -3.280858      2.789961
  H      -5.453079     -6.158275      6.628432
  H      -5.273457     -4.423340      6.920503
  H      -4.866063     -5.574621      8.214983
  H      -3.003334     -6.487284      6.884859
  H      -2.638251     -4.572865      8.402328
  H      -2.851175     -3.441566      7.071208
  H      -0.886044     -6.688127      7.248556
  H       1.520563     -6.821601      6.742078
  H       2.970031     -5.374459      8.806011
  H       4.192327     -6.893329     10.336445
  H       6.148552     -8.205635      9.511374
  H       6.857190     -7.994335      7.128318
  H       5.597968     -6.505264      5.579670
  H       1.641435     -2.549213      6.186104
  H      -0.788243     -2.425923      6.656817
  N      -4.323130     -2.314593      5.253429
  H      -4.780750     -2.527942      6.145672
  H      -4.869048     -1.557110      4.835398
  H      -3.410505     -1.916271      5.494015
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7440.141178489533
  N      -3.555224     -3.395233      2.134731
  C      -3.493924     -4.326603      1.003181
  C      -3.406741     -5.758783      1.504327
  N      -4.353417     -5.964307      2.630495
  C      -5.754291     -6.134214      2.149844
  C      -6.736894     -5.689914      3.221951
  N      -6.257551     -4.438867      3.844986
  Mo     -4.301112     -4.161259      3.852879
  N      -3.316305     -5.383625      5.135541
  C      -2.851919     -6.599784      4.462260
  C      -3.922008     -7.096813      3.493969
  H      -2.632004     -7.407663      5.184781
  H      -1.907537     -6.420476      3.913405
  H      -4.798533     -7.427583      4.069061
  H      -3.573875     -7.941981      2.869820
  H      -7.719704     -5.568858      2.733857
  H      -6.867488     -6.490487      3.979343
  H      -5.873469     -5.486937      1.271124
  H      -5.933340     -7.178420      1.834139
  H      -2.601944     -4.137629      0.376909
  H      -4.369313     -4.211235      0.325411
  H      -2.397707     -5.938835      1.898955
  H      -3.599558     -6.483446      0.689836
  C      -4.161537     -0.969012      1.909768
  C      -3.089270     -2.053548      1.782026
  C      -1.823857     -1.674631      2.592988
  C      -0.716125     -2.670930      2.404374
  C      -0.589672     -3.770217      3.264598
  C       0.403275     -4.728809      3.058584
  C       1.274678     -4.615249      1.968378
  S       2.493679     -5.880461      1.685644
  C       3.997269     -5.165907      2.307733
  C       5.095026     -6.034587      2.427476
  C       6.316000     -5.556069      2.899924
  C       6.460442     -4.212879      3.262063
  C       5.367116     -3.353618      3.140304
  C       4.139867     -3.820482      2.666224
  C       1.145623     -3.531632      1.088287
  C       0.166490     -2.565400      1.318656
  C      -8.459266     -4.345720      5.064897
  C      -7.304335     -3.583607      4.404531
  C      -7.814711     -2.509844      3.386922
  C      -8.341865     -3.067634      2.100133
  C      -7.469182     -3.276519      1.017398
  C      -7.907934     -3.886078     -0.154752
  C      -9.237999     -4.316095     -0.266885
  S      -9.796933     -5.140226     -1.740834
  C      -9.093255     -6.763818     -1.568986
  C      -9.148365     -7.601931     -2.696076
  C      -8.642467     -8.898827     -2.629140
  C      -8.068841     -9.376982     -1.446290
  C      -8.012817     -8.540672     -0.329749
  C      -8.524131     -7.242494     -0.382099
  C     -10.128980     -4.082099      0.788807
  C      -9.682594     -3.455718      1.953617
  C      -4.825672     -5.385896      7.128608
  C      -3.385773     -5.469659      6.599529
  C      -2.498809     -4.431853      7.316747
  C      -1.026238     -4.509251      7.004476
  C      -0.334956     -5.732323      7.010929
  C       1.028536     -5.799473      6.740797
  C       1.753850     -4.626036      6.484499
  S       3.461299     -4.642019      6.009394
  C       4.206959     -5.834990      7.089914
  C       3.814752     -6.018991      8.423935
  C       4.496133     -6.932379      9.227390
  C       5.582769     -7.653194      8.721801
  C       5.979744     -7.459214      7.396408
  C       5.291299     -6.563678      6.577004
  C       1.082769     -3.397199      6.485615
  C      -0.289931     -3.350853      6.730808
  H      -4.530440     -0.899438      2.942755
  H      -3.765500      0.019297      1.628380
  H      -5.021612     -1.190077      1.262686
  H      -2.777767     -2.067185      0.719458
  H      -2.103897     -1.627847      3.657584
  H      -1.488073     -0.669250      2.289861
  H      -1.273512     -3.883149      4.110012
  H       0.514301     -5.567448      3.747210
  H       4.984542     -7.088433      2.163114
  H       7.160257     -6.242676      2.991332
  H       7.415248     -3.843116      3.638292
  H       5.459702     -2.304259      3.426972
  H       3.290987     -3.139904      2.593086
  H       1.818790     -3.447656      0.233630
  H       0.076453     -1.717288      0.634697
  H      -9.129148     -3.644321      5.584231
  H      -8.071525     -5.060006      5.805800
  H      -9.063104     -4.905770      4.337491
  H      -6.826185     -2.992544      5.204830
  H      -6.957216     -1.854457      3.168045
  H      -8.586332     -1.902071      3.887539
  H      -6.425851     -2.969843      1.115781
  H      -7.220178     -4.048897     -0.986482
  H      -9.585573     -7.230753     -3.625408
  H      -8.691378     -9.538746     -3.512164
  H      -7.669070    -10.390804     -1.398648
  H      -7.570749     -8.898238      0.602791
  H      -8.476948     -6.604204      0.500107
  H     -11.167363     -4.404088      0.696355
  H     -10.385070     -3.281611      2.771735
  H      -5.452497     -6.143032      6.638360
  H      -5.275405     -4.404645      6.910393
  H      -4.865548     -5.542204      8.217965
  H      -3.006602     -6.466398      6.892991
  H      -2.642721     -4.555292      8.405810
  H      -2.860411     -3.419901      7.078550
  H      -0.876790     -6.658366      7.213796
  H       1.536194     -6.764871      6.727043
  H       2.977468     -5.449212      8.828647
  H       4.180619     -7.072909     10.263124
  H       6.114755     -8.362909      9.357136
  H       6.822507     -8.020569      6.988570
  H       5.584238     -6.425490      5.534019
  H       1.637879     -2.480125      6.280519
  H      -0.799708     -2.383591      6.717811
  N      -4.330309     -2.291358      5.234246
  H      -4.768390     -2.494479      6.139121
  H      -4.892585     -1.543021      4.819783
  H      -3.418299     -1.877985      5.451515
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.047803104672
  N      -3.544075     -3.388928      2.136798
  C      -3.476864     -4.324035      1.010790
  C      -3.391896     -5.755351      1.514941
  N      -4.344156     -5.961280      2.636223
  C      -5.741529     -6.135096      2.149610
  C      -6.730408     -5.694955      3.216662
  N      -6.255822     -4.444039      3.840626
  Mo     -4.303598     -4.148542      3.853484
  N      -3.313697     -5.366204      5.139338
  C      -2.848216     -6.584749      4.474007
  C      -3.913953     -7.088725      3.505624
  H      -2.627821     -7.388637      5.200706
  H      -1.903656     -6.405126      3.924850
  H      -4.792609     -7.418132      4.078265
  H      -3.560549     -7.935303      2.886507
  H      -7.712146     -5.578840      2.725629
  H      -6.858938     -6.495257      3.975373
  H      -5.856525     -5.489061      1.269487
  H      -5.918160     -7.180255      1.833559
  H      -2.580559     -4.136359      0.390293
  H      -4.348908     -4.210361      0.328288
  H      -2.384422     -5.931420      1.915690
  H      -3.578287     -6.482459      0.701406
  C      -4.149005     -0.963752      1.890476
  C      -3.075861     -2.049420      1.778949
  C      -1.815273     -1.666992      2.597474
  C      -0.712519     -2.668998      2.416651
  C      -0.591707     -3.763213      3.282813
  C       0.397332     -4.727544      3.085302
  C       1.269275     -4.626038      1.995298
  S       2.489597     -5.894750      1.733256
  C       3.992236     -5.163491      2.341392
  C       5.096850     -6.022129      2.464913
  C       6.313609     -5.531716      2.935418
  C       6.448555     -4.184647      3.286929
  C       5.348963     -3.334398      3.160459
  C       4.124789     -3.814115      2.692128
  C       1.144074     -3.549398      1.105785
  C       0.170556     -2.576834      1.329549
  C      -8.467002     -4.351013      5.050633
  C      -7.308800     -3.588629      4.396424
  C      -7.809771     -2.514281      3.374356
  C      -8.330784     -3.076439      2.087887
  C      -7.453966     -3.292344      1.011286
  C      -7.887968     -3.906528     -0.159629
  C      -9.218694     -4.332109     -0.275770
  S      -9.770752     -5.154664     -1.750883
  C      -9.088290     -6.786431     -1.562928
  C      -9.144193     -7.627530     -2.686702
  C      -8.655253     -8.930262     -2.608143
  C      -8.096917     -9.409758     -1.419211
  C      -8.040109     -8.570027     -0.304825
  C      -8.534262     -7.265892     -0.367565
  C     -10.114642     -4.092174      0.774036
  C      -9.672228     -3.461298      1.936565
  C      -4.826784     -5.362384      7.130894
  C      -3.386826     -5.448372      6.603715
  C      -2.503180     -4.408302      7.321935
  C      -1.028991     -4.474811      7.014004
  C      -0.331113     -5.694676      7.000584
  C       1.035510     -5.747770      6.742286
  C       1.757925     -4.564725      6.523931
  S       3.472563     -4.564622      6.069624
  C       4.201793     -5.827200      7.081323
  C       3.810548     -6.084017      8.403437
  C       4.480628     -7.053545      9.148989
  C       5.554697     -7.759248      8.598149
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  C       5.275088     -6.539377      6.522628
  C       1.080823     -3.340065      6.546997
  C      -0.295723     -3.307094      6.773889
  H      -4.528918     -0.880996      2.918215
  H      -3.749695      0.020422      1.599986
  H      -5.002286     -1.194942      1.237821
  H      -2.756410     -2.068363      0.719327
  H      -2.100772     -1.614417      3.660003
  H      -1.474989     -0.664879      2.289255
  H      -1.276240     -3.865373      4.128160
  H       0.502574     -5.559054      3.783218
  H       4.994519     -7.077916      2.204753
  H       7.162631     -6.211304      3.031773
  H       7.400271     -3.804505      3.660245
  H       5.436309     -2.283210      3.441442
  H       3.269802     -3.143536      2.617474
  H       1.817547     -3.474947      0.250698
  H       0.086319     -1.733478      0.638983
  H      -9.139524     -3.648614      5.564781
  H      -8.084337     -5.064578      5.794632
  H      -9.065949     -4.912220      4.320606
  H      -6.836571     -2.996996      5.199560
  H      -6.947723     -1.864356      3.156959
  H      -8.581797     -1.900870      3.867272
  H      -6.409552     -2.991015      1.112470
  H      -7.194204     -4.078010     -0.984371
  H      -9.567252     -7.256029     -3.622559
  H      -8.704195     -9.572948     -3.489151
  H      -7.708808    -10.427640     -1.363690
  H      -7.609577     -8.930693      0.631577
  H      -8.487251     -6.621469      0.510119
  H     -11.152453     -4.414534      0.678387
  H     -10.377386     -3.283065      2.751373
  H      -5.452649     -6.126351      6.649426
  H      -5.277645     -4.384706      6.900936
  H      -4.865719     -5.508190      8.221780
  H      -3.010812     -6.444673      6.902273
  H      -2.647457     -4.536927      8.410209
  H      -2.869639     -3.397440      7.086792
  H      -0.869127     -6.627746      7.179086
  H       1.549745     -6.709191      6.712550
  H       2.982831     -5.527817      8.844353
  H       4.165641     -7.250985     10.175444
  H       6.077161     -8.513382      9.188377
  H       6.784813     -8.039950      6.841946
  H       5.568739     -6.344127      5.489007
  H       1.634153     -2.415015      6.377281
  H      -0.810701     -2.342566      6.780378
  N      -4.337595     -2.267791      5.215101
  H      -4.756481     -2.459577      6.131990
  H      -4.915469     -1.528509      4.804175
  H      -3.426717     -1.840019      5.408999
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.047793815748
  N      -3.545416     -3.405047      2.163053
  C      -3.479639     -4.326448      1.022757
  C      -3.401201     -5.763018      1.512071
  N      -4.355202     -5.973227      2.631745
  C      -5.754745     -6.132833      2.142043
  C      -6.741925     -5.689826      3.211438
  N      -6.259616     -4.445621      3.846887
  Mo     -4.301154     -4.184322      3.869634
  N      -3.331474     -5.419594      5.150232
  C      -2.867833     -6.631555      4.467535
  C      -3.933896     -7.115495      3.487817
  H      -2.654848     -7.446712      5.184084
  H      -1.919733     -6.450396      3.926075
  H      -4.815090     -7.448803      4.054181
  H      -3.585038     -7.956320      2.858123
  H      -7.719935     -5.556902      2.716869
  H      -6.884918     -6.495098      3.961356
  H      -5.866610     -5.477589      1.268242
  H      -5.935090     -7.173725      1.817136
  H      -2.584005     -4.134591      0.402806
  H      -4.350878     -4.202075      0.341337
  H      -2.395517     -5.952421      1.910538
  H      -3.594031     -6.479349      0.690122
  C      -4.128256     -0.969169      1.980318
  C      -3.067765     -2.062283      1.830365
  C      -1.798103     -1.708578      2.645892
  C      -0.697223     -2.710216      2.444003
  C      -0.576843     -3.819624      3.292189
  C       0.410728     -4.780895      3.074436
  C       1.281577     -4.661442      1.984512
  S       2.483765     -5.938740      1.683775
  C       4.005407     -5.245072      2.285055
  C       5.081666     -6.137835      2.423754
  C       6.317775     -5.677130      2.874515
  C       6.497865     -4.328880      3.199972
  C       5.425596     -3.446007      3.059815
  C       4.184686     -3.894441      2.603720
  C       1.157577     -3.568204      1.115675
  C       0.184770     -2.598019      1.358308
  C      -8.466634     -4.345980      5.053992
  C      -7.303841     -3.587130      4.403747
  C      -7.803477     -2.504337      3.389234
  C      -8.323541     -3.050215      2.094292
  C      -7.443887     -3.252106      1.015347
  C      -7.876928     -3.850352     -0.164783
  C      -9.207383     -4.276353     -0.289673
  S      -9.757111     -5.091438     -1.772586
  C      -9.074771     -6.722340     -1.594798
  C      -9.145617     -7.564549     -2.718932
  C      -8.657403     -8.867734     -2.649998
  C      -8.086044     -9.350030     -1.467081
  C      -8.014154     -8.510158     -0.354669
  C      -8.507568     -7.204725     -0.409351
  C     -10.104636     -4.048417      0.762088
  C      -9.664295     -3.433373      1.935779
  C      -4.863477     -5.476310      7.126973
  C      -3.416177     -5.523011      6.612124
  C      -2.557742     -4.474414      7.348117
  C      -1.084500     -4.516589      7.034465
  C      -0.363400     -5.722232      7.049054
  C       0.998768     -5.759762      6.766744
  C       1.691816     -4.572222      6.485777
  S       3.389999     -4.549554      5.980821
  C       4.186161     -5.710192      7.059845
  C       3.834117     -5.874169      8.407516
  C       4.552637     -6.760543      9.208830
  C       5.636880     -7.473232      8.686494
  C       5.993257     -7.299543      7.346726
  C       5.266875     -6.431956      6.529969
  C       0.991145     -3.360031      6.481234
  C      -0.379133     -3.343622      6.742327
  H      -4.488767     -0.914339      3.017124
  H      -3.723089      0.019919      1.715043
  H      -4.994661     -1.167507      1.334068
  H      -2.759492     -2.062163      0.766637
  H      -2.079306     -1.676662      3.710826
  H      -1.452806     -0.701173      2.360344
  H      -1.260012     -3.940073      4.137227
  H       0.518398     -5.629233      3.751379
  H       4.942802     -7.195853      2.191442
  H       7.145180     -6.382205      2.979923
  H       7.463969     -3.973376      3.560954
  H       5.544796     -2.391648      3.316820
  H       3.354034     -3.192808      2.515053
  H       1.828335     -3.480563      0.259402
  H       0.097395     -1.742476      0.683314
  H      -9.136471     -3.644152      5.572988
  H      -8.086005     -5.065159      5.794028
  H      -9.069603     -4.900350      4.321322
  H      -6.826394     -3.003505      5.209755
  H      -6.942143     -1.850040      3.182199
  H      -8.576521     -1.897840      3.889041
  H      -6.400646     -2.948069      1.123932
  H      -7.185236     -4.007291     -0.994472
  H      -9.581848     -7.190752     -3.647649
  H      -8.718774     -9.510146     -3.530458
  H      -7.701188    -10.369507     -1.417153
  H      -7.573390     -8.869223      0.578024
  H      -8.445931     -6.565543      0.471336
  H     -11.143410     -4.366341      0.659947
  H     -10.372017     -3.263724      2.750311
  H      -5.468684     -6.239219      6.619091
  H      -5.331296     -4.501675      6.915635
  H      -4.913462     -5.647780      8.213631
  H      -3.016563     -6.513926      6.897820
  H      -2.702086     -4.616959      8.434746
  H      -2.941910     -3.467619      7.124183
  H      -0.881528     -6.658872      7.265367
  H       1.529147     -6.713046      6.758646
  H       2.998972     -5.309811      8.824472
  H       4.268516     -6.885766     10.255580
  H       6.198437     -8.161409      9.320170
  H       6.833194     -7.855837      6.926225
  H       5.526739     -6.310177      5.476034
  H       1.521281     -2.432909      6.255227
  H      -0.912173     -2.389030      6.723083
  N      -4.339302     -2.332310      5.277015
  H      -4.739465     -2.567986      6.191049
  H      -4.941641     -1.599361      4.893621
  H      -3.434360     -1.893180      5.471346
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.047986145982
  N      -3.549056     -3.422623      2.179632
  C      -3.480851     -4.354192      1.048683
  C      -3.407475     -5.786430      1.550672
  N      -4.365994     -5.982835      2.669137
  C      -5.764449     -6.144758      2.177481
  C      -6.755752     -5.691460      3.239208
  N      -6.273723     -4.443076      3.866496
  Mo     -4.315249     -4.182295      3.890439
  N      -3.348992     -5.406901      5.184734
  C      -2.884931     -6.625423      4.515242
  C      -3.949150     -7.116844      3.537694
  H      -2.674819     -7.433828      5.240288
  H      -1.935127     -6.450241      3.974495
  H      -4.832659     -7.441413      4.105622
  H      -3.601230     -7.965064      2.917526
  H      -7.731533     -5.561760      2.739467
  H      -6.903150     -6.490189      3.995687
  H      -5.871947     -5.497752      1.297026
  H      -5.945874     -7.188559      1.861843
  H      -2.583112     -4.169056      0.429815
  H      -4.350208     -4.234195      0.364008
  H      -2.403418     -5.973772      1.954269
  H      -3.599116     -6.509682      0.734637
  C      -4.120709     -0.985329      1.971579
  C      -3.064491     -2.084731      1.836938
  C      -1.796676     -1.732936      2.657056
  C      -0.701335     -2.740984      2.457798
  C      -0.582724     -3.846776      3.310492
  C       0.398646     -4.814179      3.093272
  C       1.264170     -4.706273      1.998600
  S       2.457644     -5.993150      1.704074
  C       3.988674     -5.297159      2.279029
  C       5.063591     -6.191768      2.415415
  C       6.306021     -5.730174      2.847315
  C       6.494499     -4.378530      3.153986
  C       5.423720     -3.493571      3.015680
  C       4.176075     -3.943217      2.579704
  C       1.142108     -3.616949      1.124368
  C       0.176443     -2.639773      1.367194
  C      -8.484385     -4.330181      5.069770
  C      -7.317660     -3.578648      4.417829
  C      -7.811107     -2.499338      3.395901
  C      -8.330116     -3.052831      2.104104
  C      -7.447891     -3.273082      1.030940
  C      -7.881128     -3.877935     -0.145087
  C      -9.214931     -4.293311     -0.271117
  S      -9.768718     -5.109726     -1.750842
  C      -9.016584     -6.713712     -1.611328
  C      -9.027269     -7.520621     -2.762760
  C      -8.488332     -8.804959     -2.722404
  C      -7.923064     -9.301145     -1.542572
  C      -7.909702     -8.495443     -0.402667
  C      -8.455693     -7.210290     -0.427868
  C     -10.114348     -4.048634      0.774552
  C      -9.673524     -3.425129      1.943452
  C      -4.887597     -5.456780      7.157757
  C      -3.439017     -5.501363      6.646909
  C      -2.586553     -4.445525      7.379527
  C      -1.113648     -4.475976      7.062348
  C      -0.381107     -5.675082      7.072594
  C       0.981341     -5.698819      6.788463
  C       1.663161     -4.503801      6.510718
  S       3.359884     -4.460203      6.000938
  C       4.167132     -5.661717      7.026010
  C       3.843812     -5.863951      8.375684
  C       4.570499     -6.782511      9.132359
  C       5.635125     -7.489057      8.563450
  C       5.963536     -7.276506      7.222135
  C       5.228477     -6.376629      6.449248
  C       0.951333     -3.298303      6.511960
  C      -0.418979     -3.295775      6.773234
  H      -4.486617     -0.916747      3.005311
  H      -3.709932     -0.001334      1.696494
  H      -4.984429     -1.188656      1.323123
  H      -2.751144     -2.094668      0.774994
  H      -2.081612     -1.699964      3.720862
  H      -1.445428     -0.727843      2.370717
  H      -1.261330     -3.959479      4.159696
  H       0.504216     -5.658834      3.774897
  H       4.918702     -7.251791      2.195885
  H       7.132061     -6.436794      2.952159
  H       7.465774     -4.021954      3.499619
  H       5.550086     -2.436935      3.259323
  H       3.346167     -3.241092      2.493071
  H       1.808498     -3.537956      0.263888
  H       0.090833     -1.787733      0.687496
  H      -9.151967     -3.622899      5.584119
  H      -8.108227     -5.047328      5.814019
  H      -9.088240     -4.885616      4.338835
  H      -6.841483     -2.992051      5.222335
  H      -6.946632     -1.849987      3.186034
  H      -8.582946     -1.886177      3.889295
  H      -6.402376     -2.977372      1.140387
  H      -7.186936     -4.047817     -0.970089
  H      -9.454592     -7.133975     -3.690389
  H      -8.502824     -9.420222     -3.624050
  H      -7.496586    -10.304815     -1.515884
  H      -7.474058     -8.866635      0.527561
  H      -8.439542     -6.596452      0.472755
  H     -11.154798     -4.360784      0.672010
  H     -10.382824     -3.242488      2.753782
  H      -5.487982     -6.228980      6.657929
  H      -5.358995     -4.487192      6.932997
  H      -4.939210     -5.615932      8.246271
  H      -3.037046     -6.488908      6.940704
  H      -2.728228     -4.589716      8.466199
  H      -2.978142     -3.441374      7.156685
  H      -0.889830     -6.617156      7.287459
  H       1.520918     -6.646902      6.777903
  H       3.024381     -5.304676      8.828981
  H       4.308644     -6.937983     10.180827
  H       6.203249     -8.202390      9.162464
  H       6.788144     -7.827312      6.765604
  H       5.466268     -6.224611      5.393848
  H       1.473175     -2.364891      6.292452
  H      -0.960670     -2.345959      6.758768
  N      -4.351070     -2.313759      5.274544
  H      -4.765683     -2.532922      6.186336
  H      -4.940559     -1.578631      4.875696
  H      -3.443578     -1.882266      5.473891
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.048151056219
  N      -3.536370     -3.394926      2.187604
  C      -3.455754     -4.320544      1.055090
  C      -3.384068     -5.754221      1.550377
  N      -4.350607     -5.963573      2.659040
  C      -5.742908     -6.130293      2.153520
  C      -6.744316     -5.694782      3.210771
  N      -6.272574     -4.451120      3.849894
  Mo     -4.318095     -4.166486      3.887999
  N      -3.347782     -5.395563      5.178202
  C      -2.880529     -6.610770      4.509119
  C      -3.935132     -7.100735      3.523887
  H      -2.674152     -7.421792      5.232258
  H      -1.927949     -6.430731      3.974111
  H      -4.822333     -7.433917      4.081134
  H      -3.575486     -7.941920      2.901000
  H      -7.717850     -5.567812      2.706614
  H      -6.889041     -6.500456      3.960998
  H      -5.845585     -5.476117      1.277951
  H      -5.916013     -7.172498      1.826173
  H      -2.549980     -4.131154      0.449195
  H      -4.317643     -4.198446      0.361142
  H      -2.382884     -5.938069      1.962865
  H      -3.564902     -6.475441      0.730238
  C      -4.107886     -0.956586      1.983907
  C      -3.049400     -2.054451      1.854803
  C      -1.786320     -1.705183      2.686052
  C      -0.695285     -2.717964      2.490629
  C      -0.589362     -3.824575      3.342566
  C       0.385266     -4.799593      3.131612
  C       1.255937     -4.699580      2.041450
  S       2.438546     -5.998570      1.756361
  C       3.981556     -5.291334      2.285664
  C       5.075382     -6.169898      2.358896
  C       6.323595     -5.699532      2.763101
  C       6.500935     -4.353365      3.099238
  C       5.411814     -3.483501      3.023032
  C       4.157017     -3.942992      2.619850
  C       1.146254     -3.610186      1.165302
  C       0.188626     -2.624721      1.403617
  C      -8.501224     -4.355044      5.025972
  C      -7.329513     -3.594173      4.394306
  C      -7.810482     -2.508947      3.372867
  C      -8.315841     -3.057953      2.073930
  C      -7.425064     -3.269119      1.007060
  C      -7.844547     -3.877550     -0.172259
  C      -9.174279     -4.301539     -0.308191
  S      -9.707480     -5.119096     -1.793053
  C      -9.022539     -6.748883     -1.607058
  C      -9.039202     -7.575586     -2.743204
  C      -8.551765     -8.878894     -2.665502
  C      -8.032436     -9.372946     -1.464661
  C      -8.013307     -8.547208     -0.338651
  C      -8.507372     -7.242898     -0.400717
  C     -10.083826     -4.063397      0.730355
  C      -9.655895     -3.438613      1.902094
  C      -4.881062     -5.437668      7.154501
  C      -3.434276     -5.491606      6.641008
  C      -2.574975     -4.442583      7.376156
  C      -1.101276     -4.467832      7.059750
  C      -0.367002     -5.666563      7.043409
  C       0.998839     -5.679948      6.774521
  C       1.682498     -4.476276      6.541210
  S       3.390913     -4.416997      6.069007
  C       4.175383     -5.665602      7.056261
  C       3.839411     -5.914153      8.394982
  C       4.548328     -6.870441      9.121427
  C       5.607921     -7.568943      8.534003
  C       5.949619     -7.309487      7.204427
  C       5.232844     -6.371299      6.460641
  C       0.968948     -3.272603      6.567171
  C      -0.404931     -3.279564      6.810497
  H      -4.490656     -0.892413      3.011427
  H      -3.693600      0.028493      1.718470
  H      -4.961274     -1.159336      1.321703
  H      -2.727449     -2.059206      0.795889
  H      -2.077422     -1.672843      3.748235
  H      -1.430712     -0.701226      2.401596
  H      -1.275141     -3.926634      4.186711
  H       0.480771     -5.641137      3.817770
  H       4.941447     -7.224617      2.108578
  H       7.164055     -6.394221      2.819757
  H       7.477570     -3.988986      3.420489
  H       5.531435     -2.432412      3.292334
  H       3.312018     -3.255837      2.583169
  H       1.817554     -3.536845      0.308264
  H       0.115078     -1.771995      0.723315
  H      -9.177991     -3.653199      5.535504
  H      -8.132451     -5.075354      5.770759
  H      -9.093088     -4.908515      4.284139
  H      -6.868017     -3.011198      5.209845
  H      -6.942213     -1.861264      3.173665
  H      -8.586673     -1.896124      3.859815
  H      -6.381193     -2.970698      1.124492
  H      -7.139916     -4.048980     -0.987931
  H      -9.430223     -7.191524     -3.687796
  H      -8.570163     -9.510346     -3.555824
  H      -7.645356    -10.391293     -1.409340
  H      -7.612804     -8.918772      0.606817
  H      -8.488911     -6.609942      0.486418
  H     -11.120222     -4.386322      0.621270
  H     -10.371405     -3.265216      2.708973
  H      -5.485316     -6.214683      6.666480
  H      -5.350041     -4.470519      6.917621
  H      -4.930128     -5.583881      8.244991
  H      -3.040551     -6.482783      6.933382
  H      -2.713773     -4.595370      8.462033
  H      -2.965939     -3.436155      7.162564
  H      -0.875415     -6.614687      7.229426
  H       1.541349     -6.626035      6.745925
  H       3.023693     -5.362037      8.863254
  H       4.276402     -7.062337     10.161196
  H       6.161697     -8.312081      9.109608
  H       6.770693     -7.853037      6.733091
  H       5.481482     -6.184612      5.413339
  H       1.492779     -2.331800      6.387880
  H      -0.948136     -2.330649      6.818032
  N      -4.375881     -2.293912      5.270840
  H      -4.807961     -2.505691      6.176688
  H      -4.952034     -1.553633      4.860278
  H      -3.470716     -1.864124      5.484990
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.048426552366
  N      -3.538804     -3.423572      2.209901
  C      -3.455931     -4.363366      1.090024
  C      -3.394036     -5.790768      1.603243
  N      -4.366912     -5.978795      2.710180
  C      -5.758066     -6.145479      2.201431
  C      -6.763758     -5.693015      3.247868
  N      -6.289997     -4.443905      3.875127
  Mo     -4.333908     -4.167257      3.916507
  N      -3.376128     -5.384704      5.227742
  C      -2.909049     -6.608942      4.575930
  C      -3.960980     -7.106155      3.591862
  H      -2.709697     -7.411995      5.309896
  H      -1.952714     -6.439082      4.044014
  H      -4.852562     -7.425851      4.150175
  H      -3.604317     -7.958005      2.981911
  H      -7.733895     -5.568784      2.736217
  H      -6.916536     -6.489026      4.007101
  H      -5.853369     -5.502570      1.316752
  H      -5.935064     -7.191131      1.886962
  H      -2.546368     -4.185254      0.486473
  H      -4.313949     -4.246063      0.390422
  H      -2.395574     -5.974169      2.022519
  H      -3.575111     -6.521392      0.791606
  C      -4.091719     -0.983921      1.971559
  C      -3.040113     -2.090678      1.863919
  C      -1.780558     -1.744116      2.701926
  C      -0.695122     -2.764194      2.513088
  C      -0.593379     -3.867421      3.369855
  C       0.375512     -4.848741      3.161355
  C       1.244422     -4.759169      2.069221
  S       2.420299     -6.065774      1.792509
  C       3.973501     -5.348946      2.277354
  C       5.075919     -6.219260      2.311320
  C       6.332375     -5.741443      2.679837
  C       6.509729     -4.395450      3.017202
  C       5.411917     -3.533854      2.980570
  C       4.148666     -4.001170      2.614536
  C       1.139338     -3.673107      1.188243
  C       0.187764     -2.681410      1.424093
  C      -8.523502     -4.324716      5.042320
  C      -7.344507     -3.576384      4.409008
  C      -7.814279     -2.496793      3.376275
  C      -8.315950     -3.055730      2.080482
  C      -7.419626     -3.290094      1.023020
  C      -7.836974     -3.907226     -0.151888
  C      -9.170440     -4.318444     -0.292131
  S      -9.705767     -5.140287     -1.773240
  C      -8.940171     -6.738249     -1.626029
  C      -8.886170     -7.524658     -2.788888
  C      -8.339827     -8.805998     -2.739869
  C      -7.829078     -9.315522     -1.542074
  C      -7.878947     -8.528872     -0.389009
  C      -8.433957     -7.248364     -0.421851
  C     -10.084848     -4.058283      0.736351
  C      -9.658759     -3.422805      1.902999
  C      -4.921315     -5.415186      7.195528
  C      -3.471652     -5.467803      6.690724
  C      -2.621420     -4.409074      7.422367
  C      -1.148228     -4.419677      7.102623
  C      -0.400197     -5.609867      7.083341
  C       0.964993     -5.607391      6.809582
  C       1.633972     -4.395977      6.573913
  S       3.338348     -4.312464      6.091185
  C       4.136520     -5.607280      7.005475
  C       3.842632     -5.897813      8.345697
  C       4.559898     -6.890431      9.012867
  C       5.587188     -7.583349      8.364495
  C       5.887696     -7.281590      7.033967
  C       5.161385     -6.306781      6.348644
  C       0.906939     -3.200400      6.604246
  C      -0.465865     -3.223447      6.851978
  H      -4.480561     -0.901574      2.995014
  H      -3.669224     -0.005871      1.693505
  H      -4.942237     -1.192161      1.307227
  H      -2.710278     -2.109878      0.807770
  H      -2.077749     -1.709207      3.762352
  H      -1.417319     -0.743115      2.416623
  H      -1.275981     -3.961225      4.217380
  H       0.467601     -5.686921      3.852093
  H       4.942684     -7.273215      2.057116
  H       7.179512     -6.429688      2.706466
  H       7.493194     -4.024910      3.309272
  H       5.532148     -2.483477      3.252312
  H       3.296920     -3.321746      2.609223
  H       1.808973     -3.607397      0.329283
  H       0.117924     -1.831794      0.739450
  H      -9.196709     -3.614135      5.544348
  H      -8.162533     -5.042175      5.793655
  H      -9.116656     -4.879372      4.302496
  H      -6.884166     -2.988958      5.222014
  H      -6.941410     -1.855832      3.175092
  H      -8.589289     -1.874898      3.853513
  H      -6.373443     -3.001214      1.143979
  H      -7.128149     -4.094373     -0.960432
  H      -9.266615     -7.125926     -3.731741
  H      -8.303215     -9.406409     -3.650895
  H      -7.394106    -10.315387     -1.509735
  H      -7.485672     -8.913624      0.554172
  H      -8.469737     -6.645178      0.485621
  H     -11.123584     -4.372506      0.624063
  H     -10.378178     -3.232002      2.702466
  H      -5.518990     -6.202879      6.716271
  H      -5.393371     -4.454206      6.941370
  H      -4.975408     -5.545696      8.287857
  H      -3.075456     -6.454487      6.994744
  H      -2.758130     -4.562760      8.508313
  H      -3.021437     -3.406255      7.208726
  H      -0.896649     -6.563927      7.271453
  H       1.518271     -6.547091      6.779834
  H       3.052669     -5.350241      8.861117
  H       4.320692     -7.115399     10.054042
  H       6.147993     -8.354932      8.894053
  H       6.683333     -7.820208      6.515638
  H       5.377139     -6.087462      5.300369
  H       1.419499     -2.253128      6.425968
  H      -1.019887     -2.280756      6.862158
  N      -4.386077     -2.275444      5.271384
  H      -4.846712     -2.465161      6.168087
  H      -4.935275     -1.528398      4.837075
  H      -3.477882     -1.861303      5.502940
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.048698166512
  N      -3.534409     -3.456972      2.218610
  C      -3.448264     -4.411918      1.112771
  C      -3.392232     -5.831625      1.646619
  N      -4.372083     -5.997496      2.750798
  C      -5.761049     -6.164902      2.237273
  C      -6.772647     -5.695347      3.271337
  N      -6.297988     -4.440406      3.888170
  Mo     -4.341799     -4.169556      3.931347
  N      -3.394842     -5.368487      5.265985
  C      -2.926256     -6.602840      4.634546
  C      -3.975248     -7.111704      3.652687
  H      -2.731874     -7.395468      5.381021
  H      -1.966900     -6.443469      4.104755
  H      -4.870995     -7.416721      4.212569
  H      -3.620765     -7.975926      3.059072
  H      -7.739119     -5.576032      2.750442
  H      -6.933034     -6.481718      4.039068
  H      -5.848507     -5.533806      1.343317
  H      -5.941584     -7.213810      1.936052
  H      -2.536934     -4.243842      0.509140
  H      -4.304318     -4.303224      0.409322
  H      -2.396248     -6.011555      2.073110
  H      -3.571426     -6.573194      0.844675
  C      -4.077273     -1.018339      1.949796
  C      -3.029711     -2.130544      1.858440
  C      -1.772184     -1.781380      2.698858
  C      -0.689042     -2.804591      2.515982
  C      -0.583134     -3.904140      3.377628
  C       0.387254     -4.885703      3.168340
  C       1.253159     -4.797585      2.072932
  S       2.442724     -6.092948      1.799734
  C       3.995529     -5.362671      2.267266
  C       5.112646     -6.214853      2.244523
  C       6.371305     -5.727696      2.592766
  C       6.536509     -4.389381      2.964889
  C       5.424267     -3.545718      2.985323
  C       4.158656     -4.022671      2.640131
  C       1.142154     -3.715252      1.188354
  C       0.189273     -2.725864      1.423245
  C      -8.530175     -4.306398      5.058449
  C      -7.348467     -3.566120      4.420796
  C      -7.813021     -2.488690      3.383157
  C      -8.318383     -3.057380      2.094033
  C      -7.421654     -3.315346      1.042674
  C      -7.842810     -3.941226     -0.125273
  C      -9.180913     -4.337892     -0.263747
  S      -9.723147     -5.166820     -1.737557
  C      -8.884608     -6.730491     -1.619998
  C      -8.785641     -7.485277     -2.800740
  C      -8.183108     -8.741771     -2.776865
  C      -7.658763     -9.256352     -1.587115
  C      -7.752362     -8.500355     -0.416484
  C      -8.364217     -7.245490     -0.423484
  C     -10.095242     -4.055193      0.758222
  C      -9.664909     -3.409791      1.917760
  C      -4.961939     -5.382089      7.218169
  C      -3.507039     -5.434432      6.728157
  C      -2.670047     -4.360821      7.452271
  C      -1.195630     -4.369606      7.141677
  C      -0.443391     -5.556521      7.138119
  C       0.921292     -5.552197      6.863444
  C       1.585104     -4.342029      6.610309
  S       3.282668     -4.257440      6.107110
  C       4.080666     -5.592567      6.961763
  C       3.818086     -5.913377      8.301523
  C       4.532431     -6.938376      8.921163
  C       5.526603     -7.633404      8.225345
  C       5.796629     -7.300970      6.895716
  C       5.072146     -6.293414      6.257570
  C       0.854905     -3.148066      6.629327
  C      -0.517508     -3.173456      6.878018
  H      -4.464007     -0.916962      2.972295
  H      -3.651447     -0.047153      1.653758
  H      -4.929218     -1.236047      1.290144
  H      -2.695784     -2.162047      0.803914
  H      -2.072082     -1.741816      3.758090
  H      -1.405724     -0.783018      2.408597
  H      -1.258598     -3.992968      4.232631
  H       0.482722     -5.720897      3.862555
  H       4.989616     -7.262039      1.959171
  H       7.229555     -6.402149      2.574934
  H       7.521754     -4.010867      3.240092
  H       5.536058     -2.502045      3.284874
  H       3.296501     -3.358029      2.679093
  H       1.808751     -3.650908      0.326941
  H       0.115476     -1.879674      0.734812
  H      -9.199643     -3.590291      5.557533
  H      -8.171879     -5.021687      5.813060
  H      -9.126185     -4.862374      4.322014
  H      -6.885115     -2.977595      5.231319
  H      -6.936134     -1.855149      3.176102
  H      -8.583190     -1.858067      3.856517
  H      -6.372585     -3.036816      1.162595
  H      -7.134149     -4.143897     -0.930084
  H      -9.172915     -7.080550     -3.738204
  H      -8.111525     -9.317296     -3.701763
  H      -7.178534    -10.235691     -1.574703
  H      -7.348380     -8.889116      0.520497
  H      -8.431855     -6.666002      0.498184
  H     -11.137180     -4.358527      0.646084
  H     -10.384133     -3.199519      2.712430
  H      -5.550235     -6.181805      6.747205
  H      -5.436623     -4.428209      6.942416
  H      -5.025424     -5.494848      8.311951
  H      -3.109493     -6.414902      7.049680
  H      -2.816595     -4.497598      8.539054
  H      -3.071867     -3.363557      7.217905
  H      -0.935652     -6.510426      7.337790
  H       1.478023     -6.490020      6.845648
  H       3.054639     -5.364163      8.853684
  H       4.317539     -7.187176      9.962159
  H       6.085539     -8.430447      8.717818
  H       6.566264     -7.840780      6.340744
  H       5.263250     -6.050791      5.210490
  H       1.364011     -2.201374      6.438178
  H      -1.075766     -2.233192      6.875128
  N      -4.391900     -2.258047      5.254674
  H      -4.824650     -2.441615      6.166158
  H      -4.969729     -1.530109      4.825538
  H      -3.486287     -1.821822      5.453548
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.048866788168
  N      -3.547317     -3.493530      2.228681
  C      -3.459771     -4.456437      1.127303
  C      -3.412721     -5.874258      1.672991
  N      -4.395927     -6.024467      2.776318
  C      -5.785456     -6.180951      2.260704
  C      -6.795092     -5.697294      3.291244
  N      -6.314148     -4.443140      3.907488
  Mo     -4.354924     -4.192963      3.947040
  N      -3.423109     -5.387321      5.294151
  C      -2.956850     -6.627995      4.668487
  C      -4.009917     -7.137016      3.686000
  H      -2.769605     -7.419027      5.418572
  H      -1.994750     -6.478038      4.141615
  H      -4.908163     -7.430162      4.248185
  H      -3.664632     -8.009191      3.098433
  H      -7.758962     -5.572587      2.765890
  H      -6.964002     -6.480877      4.059445
  H      -5.867353     -5.553077      1.363944
  H      -5.975193     -7.228995      1.963351
  H      -2.544790     -4.296950      0.526976
  H      -4.310854     -4.349782      0.417386
  H      -2.418909     -6.057769      2.102513
  H      -3.595535     -6.620942      0.876520
  C      -4.075119     -1.052035      1.959745
  C      -3.033856     -2.169831      1.866904
  C      -1.772646     -1.825498      2.704389
  C      -0.689259     -2.848173      2.518895
  C      -0.586115     -3.951166      3.376249
  C       0.379861     -4.935508      3.158221
  C       1.246938     -4.844092      2.063799
  S       2.427270     -6.142915      1.769630
  C       3.994406     -5.453940      2.248821
  C       5.098856     -6.319261      2.158532
  C       6.371826     -5.868858      2.503674
  C       6.563856     -4.554914      2.942683
  C       5.464047     -3.699555      3.034317
  C       4.183875     -4.139054      2.691343
  C       1.145205     -3.751446      1.190926
  C       0.193029     -2.762453      1.430118
  C      -8.535994     -4.312052      5.088488
  C      -7.356948     -3.569657      4.448623
  C      -7.828226     -2.489191      3.418290
  C      -8.340627     -3.053872      2.129709
  C      -7.445894     -3.315952      1.076987
  C      -7.871479     -3.938919     -0.090935
  C      -9.211116     -4.331500     -0.227752
  S      -9.765271     -5.153130     -1.702811
  C      -8.850133     -6.677238     -1.648369
  C      -8.701910     -7.376723     -2.857472
  C      -8.036830     -8.601890     -2.878965
  C      -7.499639     -9.138280     -1.704915
  C      -7.642924     -8.436793     -0.505524
  C      -8.317748     -7.215798     -0.468276
  C     -10.122758     -4.044737      0.795601
  C      -9.688381     -3.400750      1.955464
  C      -4.997336     -5.375491      7.242845
  C      -3.541162     -5.437020      6.756537
  C      -2.706863     -4.351287      7.465066
  C      -1.233800     -4.357595      7.152671
  C      -0.469122     -5.535398      7.177872
  C       0.893082     -5.525722      6.889058
  C       1.538551     -4.316954      6.586914
  S       3.217907     -4.215096      6.035322
  C       4.072031     -5.499088      6.910441
  C       3.831172     -5.792593      8.260453
  C       4.588026     -6.772109      8.901324
  C       5.603584     -7.446433      8.215156
  C       5.851939     -7.140023      6.875246
  C       5.084041     -6.178615      6.216561
  C       0.795838     -3.129972      6.580196
  C      -0.571447     -3.161991      6.849435
  H      -4.452382     -0.947106      2.986053
  H      -3.647089     -0.083453      1.658315
  H      -4.934005     -1.266093      1.308180
  H      -2.701479     -2.204675      0.811400
  H      -2.070316     -1.788711      3.764142
  H      -1.405511     -0.826785      2.415935
  H      -1.259577     -4.041156      4.233624
  H       0.466924     -5.778869      3.841078
  H       4.955011     -7.348204      1.821647
  H       7.219337     -6.553226      2.431478
  H       7.560281     -4.204896      3.215384
  H       5.596219     -2.674915      3.386849
  H       3.332483     -3.465316      2.788055
  H       1.813986     -3.681845      0.331521
  H       0.122033     -1.911170      0.747816
  H      -9.202377     -3.598469      5.595410
  H      -8.173586     -5.031752      5.836808
  H      -9.136519     -4.863210      4.351714
  H      -6.887464     -2.985175      5.258974
  H      -6.953403     -1.853935      3.208488
  H      -8.595391     -1.860928      3.899670
  H      -6.396342     -3.038264      1.194465
  H      -7.166035     -4.138301     -0.899366
  H      -9.099859     -6.951977     -3.781251
  H      -7.926879     -9.134405     -3.825514
  H      -6.970488    -10.091887     -1.726938
  H      -7.230547     -8.843666      0.420245
  H      -8.424933     -6.680777      0.476415
  H     -11.167035     -4.340278      0.683588
  H     -10.406163     -3.185750      2.750228
  H      -5.584290     -6.185636      6.788900
  H      -5.471136     -4.427191      6.945248
  H      -5.062822     -5.463443      8.338742
  H      -3.145672     -6.414251      7.090916
  H      -2.854729     -4.461593      8.554742
  H      -3.111374     -3.361179      7.207323
  H      -0.949434     -6.488041      7.410869
  H       1.459788     -6.458684      6.895744
  H       3.052035     -5.256487      8.803617
  H       4.390874     -7.000557      9.950456
  H       6.196800     -8.207784      8.723902
  H       6.638204     -7.663924      6.328641
  H       5.258991     -5.955815      5.162752
  H       1.290447     -2.185134      6.345464
  H      -1.140767     -2.228731      6.821075
  N      -4.397070     -2.279822      5.264346
  H      -4.822585     -2.465551      6.178858
  H      -4.981115     -1.554098      4.839399
  H      -3.493411     -1.836341      5.457519
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.049009347690
  N      -3.554036     -3.504252      2.245877
  C      -3.452877     -4.482868      1.159955
  C      -3.404500     -5.892701      1.726936
  N      -4.394448     -6.028118      2.826090
  C      -5.780142     -6.193920      2.303787
  C      -6.799189     -5.702996      3.321278
  N      -6.325950     -4.441602      3.929262
  Mo     -4.367825     -4.180410      3.971290
  N      -3.439712     -5.352091      5.341167
  C      -2.966933     -6.601035      4.737486
  C      -4.012677     -7.126113      3.755116
  H      -2.784336     -7.380692      5.500520
  H      -2.001169     -6.457675      4.215637
  H      -4.914355     -7.410570      4.316109
  H      -3.663458     -8.007236      3.183554
  H      -7.758837     -5.586806      2.785980
  H      -6.972781     -6.479669      4.095602
  H      -5.857097     -5.576391      1.399291
  H      -5.966309     -7.245544      2.016778
  H      -2.533236     -4.328782      0.565496
  H      -4.297974     -4.390103      0.441153
  H      -2.412791     -6.065877      2.165356
  H      -3.579939     -6.651956      0.940863
  C      -4.074364     -1.065739      1.948025
  C      -3.036286     -2.187089      1.868490
  C      -1.773128     -1.837839      2.701006
  C      -0.695040     -2.867566      2.524026
  C      -0.593464     -3.962148      3.392328
  C       0.366949     -4.954040      3.180370
  C       1.231034     -4.876585      2.082168
  S       2.404433     -6.182268      1.793329
  C       3.976396     -5.490434      2.247990
  C       5.081159     -6.353720      2.142986
  C       6.358809     -5.898179      2.463293
  C       6.554737     -4.581040      2.891835
  C       5.453977     -3.729051      3.001818
  C       4.169064     -4.173858      2.684405
  C       1.133139     -3.789847      1.200999
  C       0.185417     -2.795451      1.433001
  C      -8.551415     -4.316984      5.106114
  C      -7.374120     -3.571623      4.466688
  C      -7.848713     -2.498575      3.430647
  C      -8.352943     -3.075102      2.144524
  C      -7.452015     -3.341317      1.098084
  C      -7.869014     -3.974171     -0.067048
  C      -9.205950     -4.375301     -0.206456
  S      -9.753399     -5.199706     -1.681908
  C      -8.767984     -6.680588     -1.668186
  C      -8.559473     -7.323310     -2.899096
  C      -7.840101     -8.516893     -2.950680
  C      -7.307919     -9.075285     -1.784989
  C      -7.511289     -8.429544     -0.562694
  C      -8.241767     -7.242613     -0.495545
  C     -10.123387     -4.086890      0.811004
  C      -9.697638     -3.430870      1.967330
  C      -5.024682     -5.312801      7.279811
  C      -3.565655     -5.379845      6.803479
  C      -2.735267     -4.283623      7.501232
  C      -1.261748     -4.296157      7.192958
  C      -0.500249     -5.474836      7.238774
  C       0.860500     -5.475328      6.943945
  C       1.508286     -4.275066      6.616302
  S       3.175609     -4.186257      6.030436
  C       4.032749     -5.503449      6.851399
  C       3.848178     -5.804103      8.208940
  C       4.605225     -6.812732      8.803156
  C       5.565874     -7.509223      8.062083
  C       5.758339     -7.196107      6.714723
  C       4.988572     -6.205528      6.102695
  C       0.770612     -3.084566      6.595669
  C      -0.596018     -3.107289      6.870032
  H      -4.448860     -0.943648      2.972878
  H      -3.644648     -0.103362      1.629698
  H      -4.935005     -1.289295      1.302084
  H      -2.704272     -2.235552      0.813472
  H      -2.069516     -1.790197      3.760736
  H      -1.402383     -0.843895      2.401037
  H      -1.263338     -4.036006      4.253957
  H       0.449622     -5.793469      3.870041
  H       4.934116     -7.384347      1.812625
  H       7.206702     -6.580636      2.379625
  H       7.554820     -4.226501      3.144538
  H       5.589941     -2.702538      3.347470
  H       3.316983     -3.502982      2.793289
  H       1.800652     -3.729917      0.340019
  H       0.117098     -1.949941      0.743245
  H      -9.222323     -3.603812      5.607547
  H      -8.188685     -5.031756      5.858909
  H      -9.146951     -4.873822      4.369636
  H      -6.910567     -2.981568      5.276549
  H      -6.977120     -1.859335      3.219407
  H      -8.621091     -1.872316      3.906347
  H      -6.404683     -3.055804      1.216619
  H      -7.158773     -4.172502     -0.871492
  H      -8.951729     -6.878365     -3.815774
  H      -7.682922     -9.005530     -3.914057
  H      -6.735530    -10.002756     -1.830276
  H      -7.103859     -8.855804      0.356463
  H      -8.397577     -6.750498      0.465943
  H     -11.165637     -4.388798      0.696888
  H     -10.420046     -3.213983      2.757397
  H      -5.604599     -6.140466      6.848648
  H      -5.502021     -4.377574      6.949320
  H      -5.095192     -5.367488      8.377469
  H      -3.172054     -6.352054      7.154909
  H      -2.888597     -4.375891      8.591762
  H      -3.136818     -3.297212      7.225565
  H      -0.982813     -6.421849      7.489906
  H       1.423272     -6.409969      6.964379
  H       3.113335     -5.250044      8.794244
  H       4.452531     -7.046552      9.858483
  H       6.159662     -8.293259      8.534402
  H       6.500780     -7.737462      6.125473
  H       5.119230     -5.977783      5.043697
  H       1.267452     -2.146576      6.339647
  H      -1.163151     -2.173360      6.825253
  N      -4.427102     -2.245620      5.253626
  H      -4.826407     -2.426175      6.180755
  H      -5.039492     -1.541154      4.832536
  H      -3.531511     -1.775420      5.418691
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.049217665856
  N      -3.573417     -3.510730      2.279906
  C      -3.468251     -4.497654      1.201776
  C      -3.414158     -5.902677      1.779745
  N      -4.405463     -6.033612      2.878533
  C      -5.788226     -6.212478      2.353253
  C      -6.814422     -5.722500      3.362268
  N      -6.349343     -4.456393      3.965068
  Mo     -4.392416     -4.176476      4.007323
  N      -3.454616     -5.328187      5.386949
  C      -2.979367     -6.583197      4.798535
  C      -4.021102     -7.120677      3.819760
  H      -2.797539     -7.353654      5.571101
  H      -2.012796     -6.443413      4.277719
  H      -4.922994     -7.401289      4.382158
  H      -3.668616     -8.006727      3.257992
  H      -7.770809     -5.612015      2.820502
  H      -6.990967     -6.495472      4.139585
  H      -5.864953     -5.600750      1.444579
  H      -5.966031     -7.267302      2.072487
  H      -2.548936     -4.344703      0.606728
  H      -4.313280     -4.413230      0.482142
  H      -2.422477     -6.067229      2.221373
  H      -3.584986     -6.669054      0.999700
  C      -4.082581     -1.071421      1.971354
  C      -3.051698     -2.198871      1.892236
  C      -1.780638     -1.854798      2.714209
  C      -0.711731     -2.893766      2.530838
  C      -0.606213     -3.984314      3.404352
  C       0.341409     -4.986509      3.184197
  C       1.189047     -4.923746      2.072264
  S       2.338986     -6.246611      1.768380
  C       3.923852     -5.573593      2.202708
  C       5.014630     -6.455417      2.104860
  C       6.301470     -6.012955      2.405611
  C       6.520579     -4.691276      2.809089
  C       5.433448     -3.821657      2.914168
  C       4.139390     -4.252982      2.615234
  C       1.088913     -3.840233      1.186990
  C       0.154094     -2.835418      1.427241
  C      -8.580493     -4.344981      5.134483
  C      -7.404738     -3.593188      4.499792
  C      -7.881902     -2.522822      3.461738
  C      -8.371300     -3.100578      2.170277
  C      -7.459611     -3.358523      1.130772
  C      -7.861616     -3.991999     -0.038938
  C      -9.193984     -4.405069     -0.190265
  S      -9.726992     -5.225205     -1.673261
  C      -8.665270     -6.651469     -1.714001
  C      -8.400519     -7.223435     -2.968291
  C      -7.622400     -8.377658     -3.059026
  C      -7.086171     -8.963280     -1.908930
  C      -7.344902     -8.386673     -0.662289
  C      -8.136026     -7.242607     -0.556809
  C     -10.121731     -4.126448      0.820570
  C      -9.711072     -3.467832      1.981198
  C      -5.027972     -5.263921      7.332133
  C      -3.571164     -5.335299      6.850171
  C      -2.737573     -4.227897      7.526508
  C      -1.267442     -4.244564      7.203871
  C      -0.506424     -5.422720      7.264615
  C       0.850606     -5.431485      6.953637
  C       1.495645     -4.239336      6.593446
  S       3.154952     -4.161973      5.985136
  C       4.019766     -5.470703      6.811879
  C       3.865169     -5.740218      8.179865
  C       4.625917     -6.744172      8.777608
  C       5.560772     -7.467127      8.028881
  C       5.723075     -7.185843      6.670636
  C       4.948917     -6.200425      6.055553
  C       0.759716     -3.047530      6.560998
  C      -0.603786     -3.062800      6.851448
  H      -4.448094     -0.936015      2.997330
  H      -3.650146     -0.114746      1.639684
  H      -4.949594     -1.296771      1.334542
  H      -2.727056     -2.255274      0.835413
  H      -2.069116     -1.803750      3.776176
  H      -1.404910     -0.864261      2.409270
  H      -1.265741     -4.045701      4.274442
  H       0.425783     -5.825286      3.875864
  H       4.849193     -7.489953      1.796067
  H       7.138353     -6.709561      2.328039
  H       7.527772     -4.347314      3.047679
  H       5.587264     -2.791484      3.240998
  H       3.298253     -3.567912      2.717683
  H       1.744292     -3.791295      0.316112
  H       0.083466     -1.993208      0.733639
  H      -9.257600     -3.635215      5.632439
  H      -8.217263     -5.057088      5.889588
  H      -9.169744     -4.905355      4.395703
  H      -6.948601     -3.000649      5.312160
  H      -7.014399     -1.875542      3.257688
  H      -8.663283     -1.904122      3.932634
  H      -6.415729     -3.064137      1.257764
  H      -7.142739     -4.181598     -0.837806
  H      -8.794754     -6.753489     -3.871469
  H      -7.421601     -8.811985     -4.040146
  H      -6.467205     -9.858355     -1.984279
  H      -6.934106     -8.835840      0.244315
  H      -8.336357     -6.803433      0.421838
  H     -11.160182     -4.438553      0.698936
  H     -10.441907     -3.259411      2.765806
  H      -5.605363     -6.106575      6.927121
  H      -5.512329     -4.341569      6.977007
  H      -5.092804     -5.288546      8.431146
  H      -3.174252     -6.302127      7.212822
  H      -2.882065     -4.303952      8.619469
  H      -3.142508     -3.245665      7.240077
  H      -0.987111     -6.363708      7.541122
  H       1.412066     -6.366014      6.987658
  H       3.150849     -5.165106      8.770351
  H       4.496876     -6.953541      9.841196
  H       6.157794     -8.247106      8.503875
  H       6.444733     -7.748321      6.075336
  H       5.056491     -5.998570      4.988791
  H       1.255719     -2.115721      6.281913
  H      -1.170159     -2.129044      6.795822
  N      -4.472361     -2.227026      5.264444
  H      -4.862353     -2.402613      6.196259
  H      -5.097982     -1.536499      4.839723
  H      -3.582343     -1.743017      5.419093
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.049383072740
  N      -3.591683     -3.518205      2.314074
  C      -3.482019     -4.514575      1.244952
  C      -3.422498     -5.913926      1.835651
  N      -4.415969     -6.039172      2.933095
  C      -5.795624     -6.230198      2.404346
  C      -6.828962     -5.739813      3.404646
  N      -6.371939     -4.468589      4.001320
  Mo     -4.416282     -4.172024      4.043814
  N      -3.470257     -5.302866      5.434038
  C      -2.992539     -6.564498      4.862641
  C      -4.030163     -7.114591      3.887340
  H      -2.812692     -7.325242      5.645262
  H      -2.024514     -6.429782      4.343443
  H      -4.932746     -7.390512      4.450913
  H      -3.674817     -8.006190      3.336340
  H      -7.782198     -5.635313      2.856350
  H      -7.008276     -6.508728      4.185317
  H      -5.871509     -5.624775      1.491286
  H      -5.966299     -7.288121      2.130313
  H      -2.562655     -4.363714      0.649656
  H      -4.326560     -4.439611      0.523874
  H      -2.431065     -6.069070      2.281130
  H      -3.587959     -6.688339      1.062463
  C      -4.086934     -1.076556      1.998643
  C      -3.065064     -2.211519      1.916465
  C      -1.784594     -1.873574      2.726098
  C      -0.725227     -2.921309      2.534638
  C      -0.615902     -4.008714      3.411961
  C       0.319380     -5.020417      3.182759
  C       1.151119     -4.970086      2.058124
  S       2.283098     -6.305156      1.740540
  C       3.877711     -5.648514      2.161852
  C       4.957620     -6.544177      2.067236
  C       6.251282     -6.113305      2.354999
  C       6.488051     -4.790056      2.743649
  C       5.411641     -3.907200      2.847053
  C       4.110826     -4.326567      2.560076
  C       1.047887     -3.889257      1.169730
  C       0.125445     -2.875132      1.418735
  C      -8.607848     -4.368695      5.164122
  C      -7.434462     -3.611279      4.531670
  C      -7.915951     -2.547176      3.489056
  C      -8.389082     -3.130611      2.193865
  C      -7.466400     -3.378953      1.161500
  C      -7.851920     -4.015912     -0.011700
  C      -9.178330     -4.444544     -0.173919
  S      -9.696912     -5.260781     -1.664244
  C      -8.564747     -6.629108     -1.759062
  C      -8.256561     -7.129982     -3.033088
  C      -7.422292     -8.240899     -3.163340
  C      -6.872731     -8.850477     -2.032513
  C      -7.174858     -8.343929     -0.764907
  C      -8.022968     -7.246299     -0.621070
  C     -10.116610     -4.177308      0.830296
  C      -9.722654     -3.513619      1.994013
  C      -5.031953     -5.207612      7.385227
  C      -3.577381     -5.285778      6.897774
  C      -2.739936     -4.166566      7.549704
  C      -1.273114     -4.189413      7.213437
  C      -0.513844     -5.367622      7.288284
  C       0.839074     -5.386366      6.960425
  C       1.482014     -4.203473      6.568347
  S       3.132620     -4.140047      5.936558
  C       4.001563     -5.444802      6.765542
  C       3.878371     -5.684593      8.142378
  C       4.640077     -6.687293      8.741153
  C       5.544960     -7.438889      7.983792
  C       5.675813     -7.187826      6.616344
  C       4.900004     -6.203763      6.000929
  C       0.749104     -3.009695      6.524791
  C      -0.610845     -3.015847      6.831793
  H      -4.437612     -0.926712      3.027626
  H      -3.652152     -0.126627      1.650986
  H      -4.963564     -1.302685      1.375443
  H      -2.749641     -2.274829      0.857304
  H      -2.063293     -1.819129      3.790787
  H      -1.404463     -0.886371      2.415797
  H      -1.264179     -4.057828      4.291171
  H       0.406568     -5.857844      3.876393
  H       4.778113     -7.580231      1.771738
  H       7.079565     -6.820391      2.280001
  H       7.500487     -4.455336      2.972920
  H       5.579113     -2.875752      3.163023
  H       3.278138     -3.631191      2.659914
  H       1.691785     -3.849449      0.289887
  H       0.052279     -2.035384      0.722396
  H      -9.291301     -3.661462      5.656999
  H      -8.243448     -5.075996      5.923210
  H      -9.190684     -4.934889      4.424704
  H      -6.985434     -3.014106      5.344756
  H      -7.054185     -1.890608      3.290147
  H      -8.707423     -1.936480      3.953565
  H      -6.426941     -3.072630      1.296124
  H      -7.124334     -4.195503     -0.804958
  H      -8.661138     -6.638160     -3.919806
  H      -7.187915     -8.620677     -4.159510
  H      -6.209560     -9.710172     -2.138078
  H      -6.753463     -8.813445      0.126375
  H      -8.258372     -6.860751      0.372150
  H     -11.150497     -4.501666      0.701474
  H     -10.462190     -3.314299      2.772846
  H      -5.607309     -6.064582      7.008119
  H      -5.523018     -4.298965      7.004941
  H      -5.091080     -5.200512      8.484797
  H      -3.177896     -6.246421      7.273893
  H      -2.875803     -4.222937      8.644903
  H      -3.147218     -3.189353      7.249052
  H      -0.993098     -6.301627      7.590013
  H       1.398434     -6.321435      7.006715
  H       3.187830     -5.086803      8.738659
  H       4.535769     -6.873329      9.811771
  H       6.143117     -8.217603      8.459466
  H       6.373510     -7.772836      6.014215
  H       4.983314     -6.026099      4.927891
  H       1.244667     -2.084816      6.222979
  H      -1.175670     -2.081838      6.766133
  N      -4.514637     -2.207285      5.273557
  H      -4.887922     -2.378031      6.213052
  H      -5.158719     -1.533393      4.849433
  H      -3.631463     -1.705772      5.410706
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.049523922445
  N      -3.609974     -3.521349      2.344699
  C      -3.496083     -4.524900      1.282420
  C      -3.431647     -5.919859      1.882651
  N      -4.427759     -6.042584      2.977835
  C      -5.804670     -6.242930      2.445311
  C      -6.843829     -5.753830      3.440102
  N      -6.394053     -4.478766      4.033024
  Mo     -4.439601     -4.168499      4.074933
  N      -3.486152     -5.283238      5.471799
  C      -3.007391     -6.550714      4.915136
  C      -4.041486     -7.109411      3.941702
  H      -2.831409     -7.303906      5.705921
  H      -2.037205     -6.421585      4.398578
  H      -4.945106     -7.381815      4.505325
  H      -3.683859     -8.005051      3.398855
  H      -7.794885     -5.653474      2.887441
  H      -7.024474     -6.520725      4.222335
  H      -5.879870     -5.640995      1.529846
  H      -5.969502     -7.302893      2.174873
  H      -2.576434     -4.375280      0.687445
  H      -4.339954     -4.457491      0.560022
  H      -2.440701     -6.066664      2.331975
  H      -3.591328     -6.700448      1.114440
  C      -4.089256     -1.074963      2.034232
  C      -3.078240     -2.218436      1.941296
  C      -1.786342     -1.889021      2.736363
  C      -0.736454     -2.944405      2.533918
  C      -0.624181     -4.031329      3.411866
  C       0.298901     -5.051550      3.171416
  C       1.115542     -5.009870      2.035214
  S       2.232642     -6.353869      1.702503
  C       3.834096     -5.712783      2.120477
  C       4.904291     -6.621278      2.036985
  C       6.202335     -6.201175      2.320880
  C       6.453079     -4.876551      2.696036
  C       5.386276     -3.981161      2.789232
  C       4.081273     -4.389357      2.504836
  C       1.009330     -3.929523      1.146564
  C       0.099202     -2.907028      1.406413
  C      -8.632393     -4.392219      5.192748
  C      -7.463216     -3.627925      4.560737
  C      -7.951977     -2.570255      3.514816
  C      -8.406822     -3.158434      2.214798
  C      -7.472671     -3.390464      1.188879
  C      -7.838738     -4.031337      0.011510
  C      -9.156733     -4.481170     -0.162081
  S      -9.656716     -5.296077     -1.659629
  C      -8.468321     -6.612513     -1.794263
  C      -8.120287     -7.049529     -3.080849
  C      -7.237766     -8.119203     -3.239792
  C      -6.679963     -8.748292     -2.124184
  C      -7.022812     -8.305486     -0.842731
  C      -7.919370     -7.251727     -0.671746
  C     -10.106459     -4.231289      0.836093
  C      -9.732118     -3.563300      2.003891
  C      -5.031958     -5.154874      7.430894
  C      -3.580409     -5.241503      6.935876
  C      -2.737146     -4.111986      7.562529
  C      -1.273511     -4.141463      7.212888
  C      -0.517585     -5.321037      7.296140
  C       0.831279     -5.350085      6.952699
  C       1.473764     -4.175563      6.536292
  S       3.117440     -4.126499      5.886178
  C       3.986188     -5.426579      6.723224
  C       3.888868     -5.634234      8.107455
  C       4.648130     -6.635052      8.712456
  C       5.525166     -7.417221      7.953246
  C       5.630131     -7.198798      6.578088
  C       4.856170     -6.216537      5.957256
  C       0.745229     -2.978922      6.486530
  C      -0.611249     -2.975492      6.808525
  H      -4.418188     -0.911947      3.068502
  H      -3.653088     -0.131896      1.669977
  H      -4.979201     -1.298989      1.429573
  H      -2.775109     -2.284666      0.878751
  H      -2.053021     -1.832098      3.804367
  H      -1.402791     -0.904584      2.421367
  H      -1.261561     -4.070638      4.299747
  H       0.389407     -5.888833      3.865153
  H       4.713564     -7.658742      1.753833
  H       7.022995     -6.917939      2.254199
  H       7.468818     -4.550467      2.923062
  H       5.564412     -2.948377      3.094911
  H       3.256040     -3.684152      2.595642
  H       1.642324     -3.896179      0.258581
  H       0.023622     -2.067760      0.709751
  H      -9.322035     -3.688422      5.681939
  H      -8.264846     -5.094617      5.954913
  H      -9.209434     -4.964599      4.453501
  H      -7.019956     -3.026416      5.373994
  H      -7.098380     -1.901393      3.321661
  H      -8.755185     -1.970709      3.973760
  H      -6.439110     -3.068511      1.331806
  H      -7.101698     -4.197467     -0.775910
  H      -8.532258     -6.540258     -3.954128
  H      -6.972585     -8.450098     -4.245606
  H      -5.979075     -9.574519     -2.251346
  H      -6.595056     -8.791891      0.036398
  H      -8.188403     -6.915576      0.330489
  H     -11.134075     -4.572351      0.699824
  H     -10.480830     -3.378330      2.777523
  H      -5.606683     -6.024201      7.082031
  H      -5.530099     -4.259741      7.028172
  H      -5.083735     -5.117296      8.530238
  H      -3.178660     -6.196173      7.324579
  H      -2.863364     -4.149078      8.659646
  H      -3.146300     -3.139764      7.247989
  H      -0.996671     -6.248666      7.617219
  H       1.387328     -6.286709      7.006099
  H       3.220381     -5.012325      8.704272
  H       4.564122     -6.795802      9.788947
  H       6.121746     -8.194248      8.433668
  H       6.305459     -7.807840      5.974255
  H       4.919401     -6.064805      4.879060
  H       1.241580     -2.060240      6.167933
  H      -1.173237     -2.040200      6.737774
  N      -4.554602     -2.191977      5.282181
  H      -4.898306     -2.361664      6.233125
  H      -5.225829     -1.537989      4.868542
  H      -3.680707     -1.667873      5.392314
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.049679134082
  N      -3.628518     -3.517984      2.367502
  C      -3.515595     -4.526197      1.308676
  C      -3.451176     -5.919084      1.913438
  N      -4.449626     -6.041093      3.006292
  C      -5.826350     -6.243700      2.472632
  C      -6.865638     -5.755279      3.470855
  N      -6.419295     -4.477013      4.060025
  Mo     -4.464683     -4.164450      4.094446
  N      -3.508619     -5.274619      5.492024
  C      -3.033160     -6.548004      4.947933
  C      -4.066046     -7.105444      3.973663
  H      -2.867933     -7.297826      5.744317
  H      -2.058202     -6.428831      4.437285
  H      -4.971656     -7.373859      4.536165
  H      -3.709695     -8.003619      3.434228
  H      -7.818478     -5.656391      2.921227
  H      -7.042321     -6.522003      4.253928
  H      -5.902562     -5.641681      1.557528
  H      -5.990537     -7.304053      2.202250
  H      -2.595436     -4.379873      0.713775
  H      -4.359246     -4.460607      0.586116
  H      -2.460928     -6.062391      2.365382
  H      -3.607780     -6.702751      1.147439
  C      -4.086988     -1.063059      2.077515
  C      -3.090203     -2.217059      1.964053
  C      -1.784600     -1.896713      2.741908
  C      -0.741199     -2.955598      2.528469
  C      -0.628229     -4.045085      3.404093
  C       0.284501     -5.071355      3.151041
  C       1.089952     -5.032582      2.006558
  S       2.197985     -6.380566      1.658991
  C       3.802366     -5.748528      2.080428
  C       4.870532     -6.659337      1.994650
  C       6.168845     -6.244401      2.285485
  C       6.421830     -4.923061      2.670085
  C       5.357322     -4.025166      2.764500
  C       4.052265     -4.428094      2.472996
  C       0.982281     -3.950307      1.120904
  C       0.082763     -2.921533      1.392303
  C      -8.654795     -4.396708      5.224695
  C      -7.492535     -3.628981      4.583864
  C      -7.993490     -2.583504      3.531188
  C      -8.428970     -3.179351      2.226866
  C      -7.484557     -3.389779      1.205686
  C      -7.828311     -4.041095      0.026480
  C      -9.134197     -4.521690     -0.154722
  S      -9.612052     -5.351015     -1.652316
  C      -8.376738     -6.622129     -1.806560
  C      -7.996319     -7.017791     -3.096543
  C      -7.068147     -8.047280     -3.265892
  C      -6.498534     -8.675353     -2.156257
  C      -6.876259     -8.275533     -0.870053
  C      -7.817870     -7.264170     -0.690587
  C     -10.095180     -4.292225      0.838284
  C      -9.743197     -3.615140      2.007579
  C      -5.025717     -5.100446      7.464420
  C      -3.579591     -5.204100      6.956689
  C      -2.722228     -4.069668      7.555408
  C      -1.261353     -4.107352      7.191893
  C      -0.514681     -5.293568      7.263167
  C       0.831362     -5.332454      6.909011
  C       1.480283     -4.161205      6.493998
  S       3.125777     -4.122976      5.846797
  C       3.976447     -5.431056      6.691343
  C       3.883321     -5.620088      8.078638
  C       4.626601     -6.627634      8.691823
  C       5.484040     -7.436046      7.937660
  C       5.585192     -7.236679      6.559492
  C       4.826888     -6.246825      5.931075
  C       0.760657     -2.958368      6.454822
  C      -0.593296     -2.945276      6.786644
  H      -4.381206     -0.884402      3.120091
  H      -3.651632     -0.128455      1.690994
  H      -4.996849     -1.282965      1.502163
  H      -2.803443     -2.281496      0.896825
  H      -2.036487     -1.836235      3.813806
  H      -1.401345     -0.913909      2.421128
  H      -1.258196     -4.079064      4.298871
  H       0.378899     -5.909579      3.842422
  H       4.677897     -7.694632      1.705026
  H       6.988074     -6.962581      2.215824
  H       7.437759     -4.601322      2.902447
  H       5.536693     -2.994893      3.077926
  H       3.228268     -3.721838      2.566246
  H       1.607335     -3.919663      0.227154
  H       0.005728     -2.080301      0.698180
  H      -9.348444     -3.693819      5.709576
  H      -8.280834     -5.090457      5.991739
  H      -9.228925     -4.978984      4.490807
  H      -7.050771     -3.019210      5.392063
  H      -7.152421     -1.898434      3.340135
  H      -8.810354     -1.997779      3.984091
  H      -6.458715     -3.047044      1.355164
  H      -7.081664     -4.193113     -0.754776
  H      -8.420543     -6.508665     -3.963976
  H      -6.777814     -8.346892     -4.274548
  H      -5.762060     -9.468856     -2.290867
  H      -6.439940     -8.762876      0.004420
  H      -8.118387     -6.963561      0.313235
  H     -11.114044     -4.657210      0.697610
  H     -10.500580     -3.448601      2.777038
  H      -5.605630     -5.978155      7.146464
  H      -5.529838     -4.217084      7.043314
  H      -5.065363     -5.032520      8.562996
  H      -3.178903     -6.154179      7.357426
  H      -2.834777     -4.090309      8.654386
  H      -3.130721     -3.100793      7.229634
  H      -0.998364     -6.218398      7.585089
  H       1.380042     -6.274119      6.954412
  H       3.230154     -4.977762      8.670820
  H       4.545684     -6.773487      9.770711
  H       6.068474     -8.218300      8.424553
  H       6.245123     -7.865684      5.959052
  H       4.887592     -6.109713      4.850895
  H       1.262871     -2.041729      6.140125
  H      -1.147800     -2.004848      6.727218
  N      -4.590797     -2.179244      5.284330
  H      -4.902536     -2.349346      6.246351
  H      -5.286688     -1.541485      4.885093
  H      -3.726629     -1.634121      5.368273
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.049750788671
  N      -3.646565     -3.526481      2.387071
  C      -3.533456     -4.539759      1.332811
  C      -3.470642     -5.930352      1.942718
  N      -4.471318     -6.047800      3.033407
  C      -5.846743     -6.250500      2.496874
  C      -6.888458     -5.760535      3.491301
  N      -6.443260     -4.481147      4.079417
  Mo     -4.488663     -4.166735      4.113444
  N      -3.531965     -5.270567      5.513892
  C      -3.060135     -6.549591      4.980565
  C      -4.091804     -7.108468      4.006042
  H      -2.901927     -7.294807      5.782719
  H      -2.082345     -6.439042      4.472780
  H      -4.999378     -7.373004      4.567351
  H      -3.735511     -8.009618      3.471423
  H      -7.840333     -5.662942      2.939056
  H      -7.066530     -6.525984      4.275208
  H      -5.920895     -5.648808      1.581506
  H      -6.010678     -7.311127      2.227345
  H      -2.613105     -4.396551      0.737577
  H      -4.377283     -4.476186      0.610282
  H      -2.481260     -6.072155      2.396932
  H      -3.626039     -6.716639      1.178976
  C      -4.083749     -1.065546      2.103014
  C      -3.100056     -2.230252      1.980028
  C      -1.784500     -1.921668      2.746831
  C      -0.750533     -2.988120      2.523737
  C      -0.636751     -4.079384      3.396979
  C       0.267398     -5.110579      3.134884
  C       1.062235     -5.076331      1.983274
  S       2.162238     -6.429457      1.628581
  C       3.770909     -5.804503      2.046888
  C       4.835318     -6.719597      1.961527
  C       6.135427     -6.309612      2.251803
  C       6.393858     -4.989107      2.635223
  C       5.333260     -4.086298      2.727612
  C       4.026757     -4.484146      2.436102
  C       0.952699     -3.993608      1.098651
  C       0.062691     -2.958926      1.379502
  C      -8.678061     -4.401885      5.245479
  C      -7.517666     -3.633299      4.601952
  C      -8.021923     -2.591757      3.546427
  C      -8.446204     -3.194260      2.241749
  C      -7.494153     -3.400925      1.227151
  C      -7.825109     -4.060198      0.049083
  C      -9.125375     -4.553718     -0.136839
  S      -9.588103     -5.398517     -1.629954
  C      -8.291114     -6.603201     -1.806819
  C      -7.883042     -6.948283     -3.102803
  C      -6.905278     -7.927759     -3.289385
  C      -6.313088     -8.553853     -2.190519
  C      -6.718916     -8.204775     -0.898032
  C      -7.710202     -7.245311     -0.701921
  C     -10.094409     -4.328104      0.849167
  C      -9.755510     -3.641518      2.016631
  C      -5.028007     -5.074232      7.500036
  C      -3.587126     -5.182221      6.977982
  C      -2.723764     -4.039576      7.551472
  C      -1.266119     -4.083318      7.173942
  C      -0.520076     -5.269942      7.247948
  C       0.823746     -5.312421      6.884548
  C       1.470507     -4.144793      6.455632
  S       3.114406     -4.112219      5.802407
  C       3.968011     -5.409788      6.660885
  C       3.878592     -5.579713      8.050804
  C       4.623829     -6.578373      8.675875
  C       5.480083     -7.396421      7.930740
  C       5.578084     -7.215623      6.549758
  C       4.817629     -6.234727      5.909894
  C       0.750600     -2.942583      6.410341
  C      -0.600458     -2.925572      6.752982
  H      -4.353246     -0.871605      3.149534
  H      -3.646592     -0.139860      1.697685
  H      -5.007308     -1.282024      1.548438
  H      -2.823899     -2.296293      0.910099
  H      -2.026951     -1.858114      3.820667
  H      -1.396021     -0.941964      2.422637
  H      -1.257420     -4.109849      4.297210
  H       0.364649     -5.948982      3.825170
  H       4.638355     -7.754246      1.672490
  H       6.951867     -7.030992      2.182031
  H       7.411099     -4.671476      2.867547
  H       5.516817     -3.056493      3.040068
  H       3.205579     -3.774078      2.528409
  H       1.569036     -3.967279      0.198667
  H      -0.015865     -2.116960      0.686457
  H      -9.372978     -3.699327      5.729077
  H      -8.302140     -5.092948      6.014042
  H      -9.251201     -4.987379      4.513318
  H      -7.075909     -3.021500      5.408555
  H      -7.186236     -1.899701      3.356580
  H      -8.845064     -2.011407      3.994735
  H      -6.471670     -3.050548      1.381848
  H      -7.072008     -4.210001     -0.726374
  H      -8.324722     -6.438544     -3.961060
  H      -6.593644     -8.188236     -4.302552
  H      -5.537460     -9.306712     -2.338117
  H      -6.265157     -8.691243     -0.032015
  H      -8.033285     -6.985747      0.306901
  H     -11.108644     -4.704644      0.705406
  H     -10.518687     -3.478837      2.781205
  H      -5.608865     -5.958161      7.201423
  H      -5.540558     -4.199265      7.071459
  H      -5.056276     -4.990638      8.597995
  H      -3.180887     -6.126507      7.386615
  H      -2.825643     -4.045040      8.651630
  H      -3.134368     -3.075387      7.214737
  H      -1.001482     -6.191901      7.581052
  H       1.372143     -6.254194      6.933714
  H       3.226077     -4.929839      8.635502
  H       4.545451     -6.709599      9.756834
  H       6.066203     -8.171505      8.426994
  H       6.237169     -7.852067      5.956253
  H       4.875819     -6.111595      4.827744
  H       1.251373     -2.028634      6.085307
  H      -1.154546     -1.985085      6.690905
  N      -4.618607     -2.173771      5.286359
  H      -4.884233     -2.343915      6.262033
  H      -5.348045     -1.558224      4.912735
  H      -3.766328     -1.605660      5.329752
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.049787096309
  N      -3.614967     -3.555510      2.438261
  C      -3.496803     -4.573814      1.388695
  C      -3.457182     -5.964456      2.003315
  N      -4.473349     -6.071814      3.080807
  C      -5.842957     -6.265219      2.527051
  C      -6.892528     -5.761141      3.504802
  N      -6.444737     -4.481914      4.089997
  Mo     -4.488500     -4.183697      4.153486
  N      -3.561705     -5.291323      5.570709
  C      -3.094331     -6.577250      5.048905
  C      -4.115755     -7.132357      4.061429
  H      -2.954043     -7.320554      5.856114
  H      -2.108392     -6.478088      4.554328
  H      -5.032987     -7.391259      4.609494
  H      -3.755498     -8.036291      3.534151
  H      -7.836656     -5.659870      2.940702
  H      -7.085548     -6.520170      4.291443
  H      -5.900784     -5.667032      1.608378
  H      -6.012288     -7.325724      2.260575
  H      -2.566583     -4.441638      0.806532
  H      -4.329530     -4.503863      0.653890
  H      -2.475653     -6.115481      2.471361
  H      -3.609076     -6.750579      1.238788
  C      -4.021791     -1.090380      2.141677
  C      -3.048404     -2.266072      2.036324
  C      -1.740565     -1.966167      2.820722
  C      -0.706207     -3.034808      2.610185
  C      -0.606715     -4.125959      3.484469
  C       0.298385     -5.158801      3.234993
  C       1.110357     -5.125998      2.096009
  S       2.201307     -6.489631      1.754474
  C       3.819810     -5.853808      2.118358
  C       4.890615     -6.751210      1.959442
  C       6.197095     -6.332138      2.204662
  C       6.456102     -5.019762      2.614105
  C       5.389584     -4.134284      2.779029
  C       4.076384     -4.541827      2.535306
  C       1.014101     -4.044527      1.208267
  C       0.122394     -3.007829      1.476788
  C      -8.701434     -4.369791      5.208245
  C      -7.519667     -3.618447      4.583362
  C      -7.989933     -2.574772      3.513732
  C      -8.398693     -3.172992      2.201451
  C      -7.433927     -3.386166      1.200150
  C      -7.755197     -4.034787      0.013015
  C      -9.058008     -4.512309     -0.194971
  S      -9.508342     -5.346948     -1.698246
  C      -8.248033     -6.593939     -1.842962
  C      -7.846674     -6.977947     -3.130339
  C      -6.902400     -7.993545     -3.293796
  C      -6.336237     -8.618094     -2.180421
  C      -6.734444     -8.229677     -0.896986
  C      -7.693235     -7.233280     -0.723543
  C     -10.039035     -4.280110      0.777668
  C      -9.709809     -3.603224      1.953734
  C      -5.077299     -5.122161      7.544860
  C      -3.630532     -5.199180      7.033998
  C      -2.799448     -4.033202      7.607594
  C      -1.343123     -4.030587      7.221400
  C      -0.555057     -5.189979      7.295953
  C       0.786455     -5.187111      6.920864
  C       1.386858     -4.000987      6.474999
  S       3.020027     -3.917696      5.798116
  C       3.884927     -5.285256      6.526797
  C       3.854652     -5.547553      7.904706
  C       4.605037     -6.600391      8.425798
  C       5.407854     -7.382190      7.587936
  C       5.446791     -7.110153      6.218956
  C       4.680188     -6.073651      5.682536
  C       0.624262     -2.825966      6.427123
  C      -0.722455     -2.853324      6.785952
  H      -4.302416     -0.888920      3.183679
  H      -3.569339     -0.171279      1.738346
  H      -4.940483     -1.299065      1.576341
  H      -2.758418     -2.336928      0.970334
  H      -1.997139     -1.902156      3.890927
  H      -1.343637     -0.987655      2.503123
  H      -1.238594     -4.155692      4.375865
  H       0.382257     -5.998147      3.925159
  H       4.694197     -7.779089      1.646844
  H       7.018485     -7.040000      2.077980
  H       7.478696     -4.695202      2.810686
  H       5.573978     -3.111930      3.114519
  H       3.251412     -3.846600      2.688347
  H       1.641745     -4.020625      0.316061
  H       0.054593     -2.166162      0.782284
  H      -9.396462     -3.657000      5.676460
  H      -8.347765     -5.062253      5.986060
  H      -9.268151     -4.951485      4.468079
  H      -7.086087     -3.007804      5.395072
  H      -7.142169     -1.893451      3.338251
  H      -8.813758     -1.982801      3.945117
  H      -6.409838     -3.048723      1.372073
  H      -6.992399     -4.190297     -0.751643
  H      -8.267753     -6.470864     -4.000381
  H      -6.596303     -8.284275     -4.300389
  H      -5.586997     -9.400389     -2.310005
  H      -6.301046     -8.714109     -0.019590
  H      -8.008988     -6.942363      0.278841
  H     -11.055145     -4.644527      0.617013
  H     -10.482959     -3.433839      2.706728
  H      -5.637218     -6.017253      7.239428
  H      -5.603849     -4.257087      7.113290
  H      -5.116867     -5.041100      8.642630
  H      -3.205174     -6.131742      7.450074
  H      -2.895156     -4.047019      8.708303
  H      -3.241189     -3.080515      7.277960
  H      -1.000740     -6.126473      7.637839
  H       1.369029     -6.108130      6.973136
  H       3.243116     -4.927416      8.561483
  H       4.572778     -6.803414      9.497958
  H       5.998588     -8.200264      8.003060
  H       6.064220     -7.717158      5.554182
  H       4.691975     -5.877829      4.609354
  H       1.086851     -1.899058      6.082347
  H      -1.310093     -1.933581      6.721023
  N      -4.624967     -2.184568      5.317249
  H      -4.911632     -2.349885      6.287730
  H      -5.341310     -1.564065      4.926954
  H      -3.768159     -1.624943      5.375767
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.049958855809
  N      -3.622680     -3.574281      2.453044
  C      -3.511757     -4.602633      1.411075
  C      -3.491576     -5.992074      2.033522
  N      -4.512289     -6.085690      3.107518
  C      -5.882887     -6.264550      2.552614
  C      -6.923548     -5.741655      3.530379
  N      -6.463197     -4.461063      4.103047
  Mo     -4.505048     -4.186396      4.168445
  N      -3.596169     -5.301884      5.590839
  C      -3.150619     -6.601368      5.081733
  C      -4.174117     -7.147432      4.091820
  H      -3.027451     -7.341174      5.894918
  H      -2.159932     -6.525534      4.590900
  H      -5.097320     -7.396938      4.634363
  H      -3.817939     -8.055721      3.568942
  H      -7.870392     -5.637381      2.971394
  H      -7.116517     -6.492782      4.324486
  H      -5.936308     -5.669679      1.631905
  H      -6.064926     -7.324251      2.291917
  H      -2.578534     -4.484554      0.830743
  H      -4.342228     -4.527923      0.673895
  H      -2.513610     -6.153787      2.505457
  H      -3.649276     -6.778992      1.270744
  C      -4.007565     -1.104888      2.140776
  C      -3.044687     -2.291795      2.044624
  C      -1.735900     -1.989361      2.828547
  C      -0.693960     -3.051372      2.626845
  C      -0.590747     -4.135866      3.507978
  C       0.335257     -5.153232      3.277847
  C       1.162296     -5.114174      2.151029
  S       2.297267     -6.452587      1.857929
  C       3.898348     -5.715220      2.095306
  C       5.000879     -6.584750      2.032909
  C       6.292121     -6.091116      2.211800
  C       6.505335     -4.729219      2.446736
  C       5.407912     -3.868333      2.508192
  C       4.109279     -4.352110      2.339665
  C       1.052803     -4.047711      1.247498
  C       0.142106     -3.023106      1.498565
  C      -8.727021     -4.299874      5.196170
  C      -7.530698     -3.574197      4.567820
  C      -7.976589     -2.541996      3.476157
  C      -8.375873     -3.154468      2.167022
  C      -7.403691     -3.382203      1.176506
  C      -7.719611     -4.034634     -0.010451
  C      -9.023677     -4.503179     -0.226748
  S      -9.462912     -5.355399     -1.723630
  C      -8.211483     -6.614571     -1.829929
  C      -7.830499     -7.051064     -3.107587
  C      -6.896258     -8.078951     -3.245281
  C      -6.318011     -8.664712     -2.116735
  C      -6.695413     -8.224161     -0.844484
  C      -7.644995     -7.214282     -0.695234
  C     -10.011966     -4.258269      0.735619
  C      -9.688623     -3.575580      1.909854
  C      -5.087337     -5.095967      7.579918
  C      -3.647209     -5.194473      7.053713
  C      -2.796145     -4.033323      7.605280
  C      -1.340863     -4.057221      7.210774
  C      -0.566328     -5.225180      7.301031
  C       0.777495     -5.241043      6.933229
  C       1.392705     -4.068280      6.471355
  S       3.040866     -4.016030      5.821887
  C       3.856894     -5.419408      6.541708
  C       3.829247     -5.676657      7.920288
  C       4.538355     -6.759211      8.437290
  C       5.298939     -7.576510      7.593977
  C       5.337520     -7.308988      6.223990
  C       4.611276     -6.241716      5.691840
  C       0.639166     -2.889883      6.391370
  C      -0.707638     -2.895694      6.751964
  H      -4.277482     -0.886309      3.182120
  H      -3.547392     -0.196204      1.723330
  H      -4.932267     -1.310086      1.584079
  H      -2.755747     -2.370854      0.978784
  H      -1.993901     -1.916763      3.897127
  H      -1.342311     -1.011190      2.505437
  H      -1.227645     -4.171088      4.393656
  H       0.431308     -5.979399      3.980370
  H       4.841456     -7.649759      1.850699
  H       7.138674     -6.778837      2.164865
  H       7.516700     -4.345938      2.588174
  H       5.556088     -2.806078      2.711303
  H       3.259980     -3.673958      2.423550
  H       1.691034     -4.020977      0.362793
  H       0.068750     -2.187642      0.797262
  H      -9.415560     -3.571629      5.650024
  H      -8.386288     -4.985520      5.985734
  H      -9.296716     -4.885740      4.461467
  H      -7.094046     -2.955872      5.371540
  H      -7.120887     -1.870523      3.300217
  H      -8.799147     -1.935442      3.888869
  H      -6.378047     -3.054204      1.357300
  H      -6.951000     -4.204038     -0.766187
  H      -8.260432     -6.575800     -3.991140
  H      -6.606992     -8.410167     -4.244331
  H      -5.576590     -9.457321     -2.226784
  H      -6.253315     -8.676592      0.045453
  H      -7.942913     -6.885065      0.301027
  H     -11.028573     -4.618090      0.568501
  H     -10.467614     -3.393637      2.653835
  H      -5.664209     -5.980713      7.275804
  H      -5.604844     -4.220963      7.157208
  H      -5.116193     -5.018666      8.678474
  H      -3.225326     -6.125497      7.476522
  H      -2.880545     -4.041590      8.707040
  H      -3.227874     -3.077347      7.273232
  H      -1.022543     -6.152152      7.653942
  H       1.350879     -6.167024      7.003084
  H       3.249419     -5.030890      8.581080
  H       4.506862     -6.958129      9.510220
  H       5.858247     -8.417963      8.005881
  H       5.924098     -7.942102      5.555753
  H       4.624113     -6.046481      4.618054
  H       1.108922     -1.974808      6.024115
  H      -1.284735     -1.970519      6.670291
  N      -4.632600     -2.179600      5.321557
  H      -4.923435     -2.340691      6.291438
  H      -5.343698     -1.556374      4.926460
  H      -3.771324     -1.626856      5.379801
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.050251689519
  N      -3.640316     -3.560441      2.395763
  C      -3.552886     -4.572531      1.336709
  C      -3.517883     -5.969995      1.937689
  N      -4.515792     -6.079681      3.030892
  C      -5.897071     -6.247626      2.500074
  C      -6.917788     -5.740206      3.505046
  N      -6.444508     -4.470664      4.090704
  Mo     -4.484707     -4.195927      4.121787
  N      -3.548612     -5.334571      5.507927
  C      -3.116184     -6.626781      4.969985
  C      -4.158295     -7.156505      3.991176
  H      -2.981187     -7.379178      5.769564
  H      -2.133811     -6.546233      4.463238
  H      -5.070875     -7.414970      4.546795
  H      -3.811856     -8.056037      3.447239
  H      -7.874887     -5.625991      2.966238
  H      -7.096482     -6.504067      4.290304
  H      -5.967059     -5.637288      1.590179
  H      -6.085528     -7.302738      2.225676
  H      -2.632823     -4.445331      0.737647
  H      -4.399672     -4.487893      0.619631
  H      -2.529824     -6.138762      2.386044
  H      -3.691770     -6.744861      1.166173
  C      -4.030819     -1.088812      2.121328
  C      -3.071855     -2.275222      1.989521
  C      -1.746824     -1.988161      2.746015
  C      -0.718115     -3.054550      2.506588
  C      -0.597234     -4.147930      3.374504
  C       0.325191     -5.163168      3.118139
  C       1.126783     -5.113274      1.972391
  S       2.258956     -6.445161      1.645052
  C       3.855000     -5.755401      2.017621
  C       4.947636     -6.635543      1.933438
  C       6.231178     -6.188877      2.243183
  C       6.448229     -4.862006      2.627073
  C       5.361026     -3.989909      2.708046
  C       4.068789     -4.428382      2.412936
  C       0.996048     -4.038810      1.080416
  C       0.092386     -3.016462      1.360754
  C      -8.689182     -4.324093      5.228217
  C      -7.503215     -3.590992      4.588786
  C      -7.966774     -2.546098      3.518600
  C      -8.391732     -3.143589      2.210731
  C      -7.438215     -3.367015      1.201360
  C      -7.778997     -4.002915      0.012395
  C      -9.089432     -4.461486     -0.186426
  S      -9.561516     -5.286142     -1.688976
  C      -8.341987     -6.573106     -1.826692
  C      -7.988818     -7.000435     -3.115461
  C      -7.082700     -8.049128     -3.280375
  C      -6.505109     -8.666178     -2.168197
  C      -6.854252     -8.234472     -0.884975
  C      -7.775565     -7.202872     -0.708372
  C     -10.058844     -4.222855      0.796429
  C      -9.710885     -3.555920      1.972729
  C      -5.019984     -5.189792      7.511764
  C      -3.583202     -5.264078      6.973398
  C      -2.735164     -4.118360      7.562249
  C      -1.280233     -4.118727      7.166975
  C      -0.508493     -5.290629      7.189398
  C       0.841824     -5.283684      6.847523
  C       1.471203     -4.082002      6.493453
  S       3.150191     -3.977015      5.934115
  C       3.983608     -5.321770      6.742915
  C       3.909927     -5.518568      8.130138
  C       4.635477     -6.549967      8.723849
  C       5.459433     -7.373580      7.949295
  C       5.547045     -7.162956      6.571916
  C       4.805473     -6.148285      5.963318
  C       0.718085     -2.900492      6.472083
  C      -0.638153     -2.930300      6.796087
  H      -4.277403     -0.882384      3.170830
  H      -3.579103     -0.175750      1.704111
  H      -4.968022     -1.287001      1.583382
  H      -2.807030     -2.342599      0.916657
  H      -1.979869     -1.928778      3.821317
  H      -1.355983     -1.007806      2.426093
  H      -1.214671     -4.191397      4.273016
  H       0.442298     -5.991351      3.819340
  H       4.784964     -7.674864      1.639768
  H       7.068887     -6.886144      2.181939
  H       7.453725     -4.515494      2.869082
  H       5.510690     -2.956532      3.026482
  H       3.225582     -3.747195      2.519473
  H       1.613373     -4.003945      0.181427
  H       0.004901     -2.174061      0.669374
  H      -9.367412     -3.602393      5.707303
  H      -8.334155     -5.023160      5.999451
  H      -9.274338     -4.896928      4.495509
  H      -7.052489     -2.983474      5.393108
  H      -7.111925     -1.875927      3.334573
  H      -8.780052     -1.942002      3.952893
  H      -6.407962     -3.045986      1.367290
  H      -7.025349     -4.165248     -0.759817
  H      -8.417626     -6.501319     -3.986427
  H      -6.814831     -8.372545     -4.287894
  H      -5.785719     -9.475680     -2.299551
  H      -6.412245     -8.710833     -0.007534
  H      -8.050325     -6.879840      0.296386
  H     -11.080561     -4.573969      0.642616
  H     -10.475793     -3.377648      2.732041
  H      -5.595311     -6.066412      7.181903
  H      -5.542035     -4.302686      7.120276
  H      -5.042630     -5.148507      8.612315
  H      -3.153698     -6.204874      7.366132
  H      -2.815128     -4.175249      8.662947
  H      -3.172675     -3.150410      7.277209
  H      -0.972135     -6.239183      7.468096
  H       1.409347     -6.214123      6.855411
  H       3.281965     -4.865715      8.737852
  H       4.567312     -6.702333      9.802660
  H       6.031821     -8.174021      8.420749
  H       6.186123     -7.799480      5.957120
  H       4.861188     -5.997660      4.884954
  H       1.197104     -1.961335      6.186361
  H      -1.211743     -1.999709      6.770414
  N      -4.592661     -2.204059      5.302863
  H      -4.872902     -2.378277      6.273297
  H      -5.306631     -1.573999      4.924622
  H      -3.728851     -1.655061      5.358499
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.050945741694
  N      -3.616637     -3.576442      2.452611
  C      -3.514085     -4.589096      1.395533
  C      -3.495489     -5.986204      1.996798
  N      -4.513675     -6.092227      3.071663
  C      -5.886269     -6.252304      2.515621
  C      -6.922683     -5.742956      3.503981
  N      -6.453870     -4.477420      4.101805
  Mo     -4.492857     -4.209251      4.164162
  N      -3.581173     -5.350597      5.563148
  C      -3.149494     -6.647292      5.035280
  C      -4.177638     -7.170872      4.038432
  H      -3.035031     -7.399093      5.838533
  H      -2.157540     -6.575253      4.546310
  H      -5.101024     -7.424806      4.577895
  H      -3.826542     -8.072018      3.500397
  H      -7.869448     -5.622431      2.948957
  H      -7.119357     -6.508040      4.283844
  H      -5.936168     -5.639197      1.606160
  H      -6.074864     -7.305885      2.234593
  H      -2.582197     -4.466264      0.814233
  H      -4.346249     -4.501278      0.662287
  H      -2.516275     -6.159154      2.462842
  H      -3.658493     -6.760117      1.221889
  C      -3.986280     -1.102172      2.178076
  C      -3.033874     -2.294318      2.056450
  C      -1.717149     -2.019268      2.830801
  C      -0.692980     -3.091677      2.597008
  C      -0.587531     -4.190337      3.460833
  C       0.326201     -5.214339      3.204902
  C       1.134468     -5.167365      2.063092
  S       2.247416     -6.513039      1.726142
  C       3.859260     -5.827902      2.029152
  C       4.946251     -6.707163      1.881695
  C       6.245214     -6.259122      2.115551
  C       6.482230     -4.933167      2.491836
  C       5.400422     -4.062746      2.637094
  C       4.093906     -4.500988      2.411895
  C       1.023200     -4.084120      1.179029
  C       0.128074     -3.054258      1.458779
  C      -8.715237     -4.326926      5.208083
  C      -7.518037     -3.596149      4.587402
  C      -7.964123     -2.548549      3.513366
  C      -8.369218     -3.141012      2.196940
  C      -7.400286     -3.360739      1.201687
  C      -7.722180     -3.993243      0.005715
  C      -9.029277     -4.451261     -0.215365
  S      -9.478995     -5.267180     -1.729433
  C      -8.261045     -6.556634     -1.857713
  C      -7.914546     -7.002137     -3.141709
  C      -7.005401     -8.050147     -3.296084
  C      -6.418985     -8.647974     -2.178154
  C      -6.761335     -8.197609     -0.899302
  C      -7.685042     -7.166817     -0.733351
  C     -10.013642     -4.216627      0.753610
  C      -9.684067     -3.553929      1.937512
  C      -5.061607     -5.194873      7.558702
  C      -3.621822     -5.263644      7.027505
  C      -2.789357     -4.098886      7.600219
  C      -1.340290     -4.073825      7.187858
  C      -0.545168     -5.229574      7.212529
  C       0.798539     -5.200490      6.847319
  C       1.396477     -3.992172      6.464363
  S       3.063293     -3.862850      5.877076
  C       3.906223     -5.230750      6.635539
  C       3.847943     -5.465400      8.017688
  C       4.576285     -6.515529      8.574277
  C       5.386524     -7.321420      7.767063
  C       5.456235     -7.075366      6.394710
  C       4.711357     -6.041380      5.823277
  C       0.621493     -2.824286      6.446395
  C      -0.728170     -2.877171      6.793175
  H      -4.242343     -0.892874      3.224919
  H      -3.524923     -0.192267      1.764314
  H      -4.919113     -1.295527      1.631162
  H      -2.755202     -2.361503      0.987117
  H      -1.962986     -1.965411      3.904149
  H      -1.316235     -1.039544      2.521560
  H      -1.215043     -4.233070      4.353858
  H       0.425193     -6.051027      3.898745
  H       4.768368     -7.745386      1.593046
  H       7.078818     -6.955073      2.003652
  H       7.499545     -4.585773      2.676296
  H       5.567078     -3.028801      2.945212
  H       3.258179     -3.818421      2.557614
  H       1.646225     -4.050511      0.284008
  H       0.053478     -2.207637      0.771028
  H      -9.396252     -3.604474      5.681963
  H      -8.373002     -5.031187      5.980424
  H      -9.293737     -4.893531      4.465400
  H      -7.078455     -2.991572      5.400366
  H      -7.105533     -1.879455      3.344654
  H      -8.783639     -1.944748      3.936476
  H      -6.372974     -3.039727      1.384439
  H      -6.956432     -4.152136     -0.755312
  H      -8.350709     -6.517523     -4.017251
  H      -6.742555     -8.388225     -4.300087
  H      -5.697417     -9.456813     -2.301476
  H      -6.311436     -8.658567     -0.017509
  H      -7.954664     -6.827945      0.267131
  H     -11.032947     -4.567107      0.582972
  H     -10.460636     -3.379240      2.685749
  H      -5.628841     -6.079573      7.236582
  H      -5.587437     -4.315998      7.153459
  H      -5.089967     -5.140286      8.658524
  H      -3.183332     -6.194367      7.433936
  H      -2.857655     -4.146175      8.702159
  H      -3.247288     -3.141232      7.311260
  H      -0.985482     -6.183580      7.510154
  H       1.385401     -6.119125      6.859098
  H       3.230334     -4.826293      8.650260
  H       4.521376     -6.696736      9.649373
  H       5.961001     -8.136933      8.209267
  H       6.082589     -7.699189      5.754327
  H       4.751649     -5.864171      4.748832
  H       1.077065     -1.878909      6.144608
  H      -1.320837     -1.958712      6.765105
  N      -4.611218     -2.216656      5.342573
  H      -4.916700     -2.389591      6.305631
  H      -5.309391     -1.579437      4.947163
  H      -3.743841     -1.676027      5.420520
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.050746449948
  N      -3.565858     -3.592906      2.481608
  C      -3.448784     -4.600193      1.421090
  C      -3.450989     -6.000976      2.013224
  N      -4.489488     -6.106504      3.068139
  C      -5.852763     -6.250881      2.486243
  C      -6.903542     -5.741734      3.458933
  N      -6.436411     -4.484902      4.076129
  Mo     -4.474567     -4.230170      4.175135
  N      -3.594000     -5.387102      5.580757
  C      -3.166802     -6.685649      5.053936
  C      -4.179542     -7.194057      4.033258
  H      -3.077090     -7.442547      5.855695
  H      -2.164273     -6.622479      4.585042
  H      -5.115135     -7.446811      4.551968
  H      -3.822900     -8.093216      3.495502
  H      -7.840199     -5.611311      2.888757
  H      -7.118419     -6.511476      4.229414
  H      -5.881265     -5.630200      1.581111
  H      -6.043752     -7.300635      2.193057
  H      -2.505178     -4.479852      0.858389
  H      -4.266250     -4.502647      0.672527
  H      -2.481822     -6.184845      2.495639
  H      -3.605314     -6.768011      1.229522
  C      -3.919865     -1.115437      2.213171
  C      -2.970110     -2.310961      2.101861
  C      -1.665717     -2.048655      2.901865
  C      -0.638656     -3.120267      2.670911
  C      -0.547844     -4.230192      3.520881
  C       0.368284     -5.251371      3.266594
  C       1.198104     -5.190505      2.142725
  S       2.319150     -6.532959      1.821204
  C       3.925925     -5.831813      2.113627
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  C       6.316881     -6.237310      2.179780
  C       6.543146     -4.907055      2.548289
  C       5.453599     -4.047011      2.697723
  C       4.149944     -4.499796      2.484941
  C       1.104257     -4.095665      1.271009
  C       0.203455     -3.069129      1.547691
  C      -8.713456     -4.330356      5.150949
  C      -7.502200     -3.601467      4.555392
  C      -7.923774     -2.536680      3.488121
  C      -8.329619     -3.108430      2.163080
  C      -7.357230     -3.340730      1.173982
  C      -7.683800     -3.952350     -0.031244
  C      -8.999866     -4.375489     -0.268477
  S      -9.454423     -5.161824     -1.795849
  C      -8.337163     -6.542719     -1.875432
  C      -7.955222     -6.994894     -3.147500
  C      -7.126273     -8.110565     -3.272669
  C      -6.654389     -8.772812     -2.136637
  C      -7.032472     -8.317139     -0.870131
  C      -7.877348     -7.216251     -0.733797
  C      -9.986814     -4.128003      0.694277
  C      -9.651841     -3.486309      1.888106
  C      -5.094957     -5.260086      7.566021
  C      -3.650134     -5.308497      7.045166
  C      -2.838755     -4.133686      7.626684
  C      -1.392550     -4.075439      7.208280
  C      -0.570765     -5.213098      7.216892
  C       0.770050     -5.149161      6.842876
  C       1.336383     -3.924260      6.463281
  S       2.991563     -3.752639      5.851634
  C       3.866073     -5.133376      6.549477
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  C       4.661893     -6.418034      8.439662
  C       5.383815     -7.250009      7.576561
  C       5.346275     -7.017557      6.200592
  C       4.581965     -5.969757      5.681783
  C       0.534012     -2.774862      6.461827
  C      -0.810369     -2.861891      6.820338
  H      -4.190579     -0.908517      3.256746
  H      -3.448999     -0.206077      1.809235
  H      -4.845233     -1.303848      1.651650
  H      -2.673429     -2.372784      1.037042
  H      -1.930772     -2.008558      3.970910
  H      -1.256808     -1.066134      2.612615
  H      -1.187751     -4.286415      4.402973
  H       0.452356     -6.097065      3.948828
  H       4.851479     -7.741082      1.675774
  H       7.156915     -6.924502      2.061743
  H       7.558387     -4.547715      2.720981
  H       5.612080     -3.009168      2.996904
  H       3.308633     -3.823094      2.628035
  H       1.744113     -4.050422      0.388344
  H       0.141933     -2.213580      0.869743
  H      -9.392907     -3.609160      5.628910
  H      -8.386201     -5.050034      5.915619
  H      -9.289177     -4.879985      4.393384
  H      -7.070158     -3.009905      5.381587
  H      -7.052608     -1.880701      3.332969
  H      -8.736626     -1.923549      3.910473
  H      -6.324097     -3.047034      1.369440
  H      -6.915703     -4.120884     -0.787907
  H      -8.299526     -6.462384     -4.036178
  H      -6.834513     -8.452141     -4.267485
  H      -5.994293     -9.635550     -2.236657
  H      -6.672804     -8.827546      0.025762
  H      -8.176455     -6.874867      0.257743
  H     -11.012498     -4.452111      0.510713
  H     -10.430729     -3.300135      2.631103
  H      -5.651973     -6.144497      7.226051
  H      -5.622541     -4.379010      7.167612
  H      -5.134080     -5.221283      8.666329
  H      -3.200711     -6.233925      7.451845
  H      -2.902470     -4.194280      8.728264
  H      -3.316004     -3.181955      7.350809
  H      -0.987274     -6.179967      7.506761
  H       1.378290     -6.054584      6.841369
  H       3.365486     -4.696799      8.608031
  H       4.690976     -6.589335      9.517361
  H       5.972938     -8.075880      7.978454
  H       5.901721     -7.662516      5.517320
  H       4.534845     -5.802944      4.605247
  H       0.963121     -1.816164      6.163359
  H      -1.424330     -1.957037      6.802760
  N      -4.598603     -2.246037      5.364975
  H      -4.934981     -2.424110      6.316609
  H      -5.276965     -1.597190      4.955205
  H      -3.725818     -1.718931      5.471968
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.051166251576
  N      -3.573173     -3.589436      2.473702
  C      -3.460943     -4.596900      1.412670
  C      -3.456645     -5.997622      2.005405
  N      -4.488773     -6.105278      3.066250
  C      -5.854918     -6.254079      2.492293
  C      -6.900603     -5.746079      3.471182
  N      -6.432770     -4.486950      4.082698
  Mo     -4.470923     -4.228080      4.172256
  N      -3.581440     -5.383705      5.573292
  C      -3.155044     -6.681958      5.045217
  C      -4.171659     -7.191960      4.029759
  H      -3.061308     -7.438729      5.846648
  H      -2.154444     -6.617731      4.572325
  H      -5.104177     -7.446300      4.553226
  H      -3.816177     -8.090570      3.490343
  H      -7.841045     -5.618118      2.907000
  H      -7.109007     -6.515093      4.244131
  H      -5.890605     -5.635039      1.586286
  H      -6.045063     -7.304739      2.201760
  H      -2.520817     -4.475070      0.844434
  H      -4.282883     -4.501009      0.668752
  H      -2.484353     -6.179137      2.482381
  H      -3.613743     -6.765474      1.223120
  C      -3.932668     -1.112149      2.210809
  C      -2.982604     -2.306377      2.089700
  C      -1.671081     -2.041468      2.876545
  C      -0.645534     -3.111934      2.636972
  C      -0.543710     -4.219097      3.489515
  C       0.373751     -5.238358      3.229599
  C       1.189292     -5.179553      2.094136
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  C       3.918848     -5.821994      2.045184
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  C       6.538969     -4.909449      2.488775
  C       5.454289     -4.039886      2.617138
  C       4.149135     -4.486638      2.400587
  C       1.080876     -4.088792      1.219144
  C       0.182733     -3.062713      1.503850
  C      -8.706091     -4.335739      5.164690
  C      -7.498373     -3.605116      4.564202
  C      -7.925385     -2.542765      3.496705
  C      -8.335836     -3.115882      2.173360
  C      -7.367332     -3.347154      1.180059
  C      -7.698376     -3.958976     -0.024122
  C      -9.015254     -4.382074     -0.256689
  S      -9.475860     -5.165472     -1.784052
  C      -8.349655     -6.538264     -1.878253
  C      -7.998871     -7.003966     -3.154317
  C      -7.163069     -8.113658     -3.287716
  C      -6.653373     -8.755799     -2.156544
  C      -7.000189     -8.286281     -0.886078
  C      -7.851644     -7.191715     -0.741156
  C      -9.998228     -4.136303      0.710743
  C      -9.658754     -3.495406      1.903765
  C      -5.076837     -5.256824      7.560886
  C      -3.632918     -5.305934      7.037802
  C      -2.818223     -4.134818      7.621472
  C      -1.372263     -4.079835      7.202237
  C      -0.558953     -5.223318      7.199454
  C       0.783570     -5.164356      6.832678
  C       1.361130     -3.938719      6.474567
  S       3.026628     -3.772956      5.891129
  C       3.880082     -5.150595      6.621463
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  C       4.553683     -6.464844      8.538774
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  C       5.431729     -6.989170      6.349063
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  C       0.566894     -2.783608      6.481456
  C      -0.780513     -2.865721      6.830447
  H      -4.193704     -0.906311      3.257137
  H      -3.466740     -0.201852      1.803257
  H      -4.863048     -1.301169      1.657997
  H      -2.696049     -2.367638      1.022081
  H      -1.925018     -2.000612      3.948292
  H      -1.266761     -1.058596      2.582068
  H      -1.176535     -4.273896      4.377549
  H       0.469909     -6.080001      3.916341
  H       4.834660     -7.743800      1.642861
  H       7.142555     -6.937865      2.036263
  H       7.555216     -4.554872      2.665344
  H       5.617477     -2.999383      2.904302
  H       3.311386     -3.802871      2.530010
  H       1.709620     -4.045220      0.328449
  H       0.111598     -2.209382      0.824063
  H      -9.385285     -3.615256      5.644094
  H      -8.374861     -5.053866      5.929098
  H      -9.283295     -4.887316      4.409617
  H      -7.064778     -3.011327      5.387995
  H      -7.055536     -1.885971      3.337393
  H      -8.737246     -1.929999      3.921528
  H      -6.333596     -3.052675      1.371284
  H      -6.933268     -4.127184     -0.783891
  H      -8.373474     -6.487074     -4.039901
  H      -6.896114     -8.466377     -4.285609
  H      -5.988288     -9.613877     -2.263402
  H      -6.610933     -8.781191      0.006128
  H      -8.126628     -6.839268      0.253294
  H     -11.024576     -4.460467      0.531028
  H     -10.434768     -3.310218      2.650033
  H      -5.634744     -6.141037      7.221903
  H      -5.604772     -4.375649      7.163331
  H      -5.114158     -5.217807      8.661222
  H      -3.184048     -6.232709      7.442091
  H      -2.879785     -4.200449      8.722913
  H      -3.293690     -3.180530      7.351464
  H      -0.983516     -6.190482      7.476260
  H       1.385110     -6.074073      6.821260
  H       3.203503     -4.780175      8.642151
  H       4.500035     -6.663522      9.610821
  H       5.940516     -8.078023      8.145988
  H       6.057738     -7.601950      5.697905
  H       4.722138     -5.751533      4.723713
  H       1.005370     -1.823867      6.200487
  H      -1.387488     -1.956031      6.823472
  N      -4.595345     -2.243131      5.361306
  H      -4.943326     -2.419262      6.309185
  H      -5.264800     -1.589716      4.943976
  H      -3.720656     -1.721272      5.478337
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.051039332206
  N      -3.601692     -3.582925      2.483394
  C      -3.495552     -4.590345      1.421791
  C      -3.490907     -5.990707      2.014842
  N      -4.519857     -6.097214      3.079006
  C      -5.888307     -6.244990      2.509612
  C      -6.929204     -5.736302      3.493907
  N      -6.456841     -4.477485      4.102851
  Mo     -4.493762     -4.220595      4.186001
  N      -3.599441     -5.378865      5.582527
  C      -3.181447     -6.679624      5.053952
  C      -4.202271     -7.185027      4.041253
  H      -3.091087     -7.436952      5.855217
  H      -2.181090     -6.620440      4.580136
  H      -5.134027     -7.436321      4.567349
  H      -3.851866     -8.084679      3.500450
  H      -7.871329     -5.605307      2.933285
  H      -7.137037     -6.505179      4.267127
  H      -5.926559     -5.626366      1.603095
  H      -6.080725     -7.295531      2.219449
  H      -2.556828     -4.470632      0.850766
  H      -4.319159     -4.492813      0.680035
  H      -2.517306     -6.173209      2.488919
  H      -3.651485     -6.758840      1.233711
  C      -3.961642     -1.106216      2.226783
  C      -3.013341     -2.299810      2.095050
  C      -1.694092     -2.036562      2.868371
  C      -0.671694     -3.106832      2.615997
  C      -0.561675     -4.214257      3.467339
  C       0.352416     -5.233985      3.197810
  C       1.158078     -5.174082      2.055178
  S       2.276340     -6.512521      1.710376
  C       3.884346     -5.823925      2.020950
  C       4.971868     -6.706885      1.900588
  C       6.268647     -6.256404      2.140639
  C       6.503111     -4.924903      2.499670
  C       5.420966     -4.051330      2.619204
  C       4.116300     -4.491428      2.385741
  C       1.040300     -4.083385      1.180961
  C       0.144891     -3.057479      1.474439
  C      -8.733304     -4.311401      5.177538
  C      -7.520216     -3.589447      4.577757
  C      -7.937389     -2.535629      3.499795
  C      -8.331520     -3.122483      2.178095
  C      -7.349269     -3.364014      1.201015
  C      -7.662592     -3.992143      0.000824
  C      -8.975736     -4.419128     -0.244971
  S      -9.413137     -5.218399     -1.770621
  C      -8.233223     -6.545330     -1.865650
  C      -7.945801     -7.074387     -3.132370
  C      -7.064675     -8.149930     -3.256240
  C      -6.447688     -8.692904     -2.126632
  C      -6.730817     -8.158888     -0.865567
  C      -7.625872     -7.099119     -0.728605
  C      -9.971950     -4.164509      0.706719
  C      -9.649586     -3.509703      1.896784
  C      -5.085187     -5.236831      7.573145
  C      -3.642811     -5.298677      7.047788
  C      -2.815119     -4.136808      7.632826
  C      -1.372675     -4.087470      7.201545
  C      -0.574109     -5.240540      7.167070
  C       0.763780     -5.192234      6.783243
  C       1.353694     -3.967543      6.443796
  S       3.012302     -3.813657      5.838144
  C       3.870086     -5.183526      6.579341
  C       3.875878     -5.383176      7.968355
  C       4.606495     -6.436923      8.514697
  C       5.355217     -7.282312      7.688240
  C       5.360982     -7.072215      6.308458
  C       4.613210     -6.033267      5.748898
  C       0.575871     -2.801322      6.487822
  C      -0.769106     -2.873330      6.849167
  H      -4.212810     -0.901600      3.275867
  H      -3.500185     -0.195108      1.815813
  H      -4.897216     -1.295414      1.682962
  H      -2.737560     -2.360889      1.024626
  H      -1.936937     -2.000245      3.943253
  H      -1.292874     -1.052707      2.573005
  H      -1.187109     -4.267661      4.362055
  H       0.455921     -6.075652      3.884357
  H       4.796134     -7.749273      1.626105
  H       7.102542     -6.954862      2.048391
  H       7.518729     -4.575672      2.689829
  H       5.585213     -3.012560      2.912132
  H       3.280618     -3.804620      2.506627
  H       1.661367     -4.038408      0.285056
  H       0.067921     -2.203497      0.796094
  H      -9.410948     -3.584959      5.650068
  H      -8.408390     -5.026453      5.947471
  H      -9.310301     -4.864434      4.423356
  H      -7.088923     -2.990577      5.399343
  H      -7.065565     -1.880634      3.344340
  H      -8.753821     -1.919443      3.910963
  H      -6.318697     -3.065225      1.402543
  H      -6.886672     -4.169321     -0.745840
  H      -8.406487     -6.634071     -4.018706
  H      -6.848193     -8.553963     -4.246868
  H      -5.748450     -9.524158     -2.227463
  H      -6.256768     -8.576447      0.025247
  H      -7.850832     -6.694301      0.258395
  H     -10.995379     -4.492220      0.516955
  H     -10.435481     -3.318673      2.631193
  H      -5.650499     -6.118113      7.238910
  H      -5.605982     -4.352916      7.172133
  H      -5.120269     -5.192419      8.673244
  H      -3.200872     -6.229784      7.449973
  H      -2.866066     -4.210987      8.734321
  H      -3.287499     -3.177083      7.376918
  H      -1.008951     -6.207486      7.428295
  H       1.351355     -6.109785      6.742064
  H       3.304956     -4.713992      8.613568
  H       4.602035     -6.590757      9.595415
  H       5.932074     -8.100842      8.121797
  H       5.938280     -7.727011      5.653203
  H       4.602409     -5.883269      4.669613
  H       1.023743     -1.841233      6.224274
  H      -1.363493     -1.955598      6.869611
  N      -4.615713     -2.235471      5.375814
  H      -4.993678     -2.407365      6.313031
  H      -5.261031     -1.569368      4.940629
  H      -3.736036     -1.728669      5.519496
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.051312470358
  N      -3.563726     -3.589323      2.486206
  C      -3.447940     -4.592787      1.421994
  C      -3.449473     -5.995699      2.008943
  N      -4.487104     -6.105428      3.064027
  C      -5.851038     -6.248191      2.483308
  C      -6.899108     -5.742165      3.461037
  N      -6.430090     -4.487250      4.080111
  Mo     -4.467487     -4.233064      4.180179
  N      -3.586105     -5.399254      5.577729
  C      -3.166801     -6.699181      5.047915
  C      -4.179131     -7.198247      4.023378
  H      -3.086323     -7.459842      5.847102
  H      -2.161700     -6.641196      4.583584
  H      -5.115791     -7.452265      4.539420
  H      -3.823816     -8.095232      3.481223
  H      -7.837276     -5.608309      2.894505
  H      -7.112809     -6.514344      4.229347
  H      -5.881411     -5.625813      1.579198
  H      -6.042407     -7.297075      2.187092
  H      -2.504396     -4.470855      0.859339
  H      -4.265254     -4.491933      0.673600
  H      -2.479983     -6.181877      2.489974
  H      -3.604572     -6.759901      1.222753
  C      -3.926782     -1.112070      2.233896
  C      -2.975303     -2.303831      2.105478
  C      -1.661825     -2.041233      2.888947
  C      -0.633831     -3.106153      2.635321
  C      -0.521495     -4.218096      3.480181
  C       0.400592     -5.230368      3.209484
  C       1.211191     -5.159410      2.071161
  S       2.340799     -6.488605      1.726866
  C       3.944088     -5.790366      2.042598
  C       5.037138     -6.666325      1.921029
  C       6.331064     -6.208595      2.163001
  C       6.556990     -4.876623      2.525810
  C       5.469482     -4.009559      2.645285
  C       4.167794     -4.456713      2.408693
  C       1.090573     -4.064745      1.202478
  C       0.187942     -3.045793      1.497895
  C      -8.712207     -4.329106      5.144046
  C      -7.495488     -3.602670      4.556978
  C      -7.905989     -2.535588      3.488857
  C      -8.310694     -3.103481      2.161809
  C      -7.335329     -3.345981      1.177704
  C      -7.662421     -3.953139     -0.029818
  C      -8.982703     -4.357677     -0.276191
  S      -9.436812     -5.127973     -1.811871
  C      -8.357574     -6.539693     -1.879167
  C      -8.038769     -7.052340     -3.145731
  C      -7.238802     -8.190305     -3.257455
  C      -6.733371     -8.815508     -2.114786
  C      -7.048159     -8.299347     -0.854184
  C      -7.863603     -7.175146     -0.730240
  C      -9.971583     -4.101150      0.682356
  C      -9.635373     -3.467274      1.880037
  C      -5.082123     -5.275026      7.563766
  C      -3.637555     -5.324374      7.042692
  C      -2.821981     -4.155952      7.630004
  C      -1.379718     -4.094737      7.199942
  C      -0.570522     -5.240640      7.166728
  C       0.768775     -5.178754      6.789959
  C       1.348327     -3.948398      6.452966
  S       3.009380     -3.781933      5.856318
  C       3.866409     -5.153762      6.595818
  C       3.835273     -5.377645      7.980679
  C       4.563733     -6.431607      8.529391
  C       5.346685     -7.252581      7.709914
  C       5.389001     -7.018026      6.334693
  C       4.643756     -5.978684      5.772331
  C       0.558992     -2.790151      6.492376
  C      -0.786399     -2.875002      6.849406
  H      -4.183001     -0.909248      3.281942
  H      -3.464982     -0.199683      1.826366
  H      -4.859356     -1.302377      1.685251
  H      -2.692559     -2.361107      1.036651
  H      -1.911752     -2.012509      3.962150
  H      -1.261866     -1.054335      2.602209
  H      -1.150448     -4.282493      4.370842
  H       0.505365     -6.075098      3.891595
  H       4.868052     -7.708809      1.642671
  H       7.169299     -6.901688      2.069506
  H       7.570244     -4.521741      2.718146
  H       5.627256     -2.970353      2.940109
  H       3.328047     -3.774174      2.528359
  H       1.714447     -4.011583      0.308929
  H       0.108904     -2.188625      0.823840
  H      -9.389738     -3.607091      5.623482
  H      -8.391036     -5.054222      5.906090
  H      -9.288191     -4.871804      4.381604
  H      -7.067353     -3.012568      5.386286
  H      -7.028381     -1.887242      3.338151
  H      -8.715811     -1.916268      3.908124
  H      -6.300036     -3.063711      1.379004
  H      -6.892534     -4.130271     -0.782747
  H      -8.410212     -6.550210     -4.041118
  H      -6.996694     -8.579632     -4.248064
  H      -6.096523     -9.696570     -2.205366
  H      -6.662177     -8.780520      0.046965
  H      -8.114699     -6.786029      0.256687
  H     -11.000322     -4.410883      0.491451
  H     -10.415975     -3.273661      2.619373
  H      -5.641006     -6.156802      7.220254
  H      -5.605440     -4.390513      7.167315
  H      -5.122058     -5.239519      8.664082
  H      -3.188423     -6.251742      7.445523
  H      -2.873617     -4.233087      8.731299
  H      -3.302620     -3.199768      7.376104
  H      -0.997136     -6.211853      7.425311
  H       1.365911     -6.090409      6.751491
  H       3.236659     -4.727730      8.620522
  H       4.530513     -6.604736      9.606672
  H       5.921698     -8.071328      8.145516
  H       5.993194     -7.653704      5.684911
  H       4.660632     -5.808762      4.696069
  H       0.998441     -1.825274      6.231730
  H      -1.389181     -1.962618      6.868091
  N      -4.594591     -2.256032      5.381293
  H      -4.989211     -2.433043      6.310609
  H      -5.229343     -1.583694      4.940827
  H      -3.713834     -1.756310      5.542133
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.051309738816
  N      -3.554597     -3.611015      2.504757
  C      -3.434914     -4.621173      1.447162
  C      -3.443299     -6.020781      2.041488
  N      -4.487357     -6.123464      3.090438
  C      -5.848562     -6.266083      2.503173
  C      -6.900372     -5.753056      3.473751
  N      -6.432631     -4.495266      4.088432
  Mo     -4.469661     -4.244896      4.196529
  N      -3.598065     -5.406733      5.602826
  C      -3.181542     -6.712590      5.086229
  C      -4.187871     -7.212337      4.056465
  H      -3.114966     -7.468513      5.891220
  H      -2.171109     -6.664904      4.631694
  H      -5.128697     -7.462555      4.566830
  H      -3.830542     -8.112390      3.520710
  H      -7.836532     -5.621131      2.903304
  H      -7.117389     -6.521146      4.245083
  H      -5.873634     -5.648326      1.595956
  H      -6.040617     -7.316004      2.211065
  H      -2.487801     -4.504870      0.889328
  H      -4.247664     -4.522165      0.693578
  H      -2.477145     -6.206532      2.529426
  H      -3.594848     -6.788798      1.258248
  C      -3.905831     -1.131102      2.251297
  C      -2.962226     -2.328736      2.118082
  C      -1.642235     -2.069225      2.891835
  C      -0.616785     -3.135094      2.632149
  C      -0.499615     -4.246538      3.476952
  C       0.420592     -5.258917      3.201093
  C       1.224609     -5.188770      2.058095
  S       2.354065     -6.517201      1.709378
  C       3.957339     -5.816138      2.020686
  C       5.050033     -6.695306      1.920653
  C       6.342886     -6.235776      2.165532
  C       6.567956     -4.898820      2.509724
  C       5.480915     -4.028364      2.607166
  C       4.180428     -4.477241      2.367422
  C       1.099080     -4.094773      1.189500
  C       0.198168     -3.075605      1.489633
  C      -8.718028     -4.335610      5.144081
  C      -7.499128     -3.609450      4.561069
  C      -7.906504     -2.539598      3.493782
  C      -8.307193     -3.102170      2.163125
  C      -7.330094     -3.331566      1.177675
  C      -7.653060     -3.932288     -0.034205
  C      -8.970628     -4.343689     -0.283519
  S      -9.418910     -5.110862     -1.822392
  C      -8.331966     -6.516528     -1.894325
  C      -8.031074     -7.038574     -3.161511
  C      -7.224646     -8.171541     -3.276684
  C      -6.695424     -8.782936     -2.137306
  C      -6.993101     -8.258087     -0.876216
  C      -7.814136     -7.138320     -0.748454
  C      -9.961602     -4.098911      0.675986
  C      -9.629855     -3.470416      1.877683
  C      -5.092983     -5.279199      7.587667
  C      -3.647867     -5.318964      7.067206
  C      -2.843627     -4.137996      7.645046
  C      -1.402021     -4.061816      7.213709
  C      -0.581484     -5.199777      7.175024
  C       0.758444     -5.121716      6.803332
  C       1.326795     -3.883385      6.476240
  S       2.989412     -3.700519      5.887558
  C       3.836147     -5.103610      6.580387
  C       3.795587     -5.375407      7.956427
  C       4.513690     -6.452827      8.471899
  C       5.295668     -7.250120      7.628309
  C       5.347444     -6.968000      6.262440
  C       4.612585     -5.904157      5.732964
  C       0.525411     -2.733985      6.518735
  C      -0.819979     -2.834400      6.871754
  H      -4.141422     -0.915178      3.301744
  H      -3.446197     -0.225547      1.826570
  H      -4.848636     -1.322137      1.720849
  H      -2.688023     -2.389388      1.047186
  H      -1.884925     -2.038804      3.966643
  H      -1.242710     -1.083106      2.601659
  H      -1.122712     -4.310589      4.371301
  H       0.530271     -6.102447      3.883628
  H       4.881365     -7.741810      1.657522
  H       7.180851     -6.931241      2.088538
  H       7.580213     -4.542592      2.704842
  H       5.637740     -2.985254      2.888371
  H       3.340531     -3.792056      2.472256
  H       1.717648     -4.042462      0.292164
  H       0.115093     -2.218838      0.815580
  H      -9.395228     -3.613906      5.624519
  H      -8.399076     -5.063317      5.904610
  H      -9.293563     -4.875312      4.379115
  H      -7.073100     -3.020618      5.392322
  H      -7.029394     -1.889510      3.347679
  H      -8.718085     -1.922210      3.912489
  H      -6.296600     -3.045108      1.381804
  H      -6.881594     -4.101044     -0.787442
  H      -8.422220     -6.548043     -4.054958
  H      -6.996775     -8.568222     -4.267764
  H      -6.053757     -9.660182     -2.230917
  H      -6.588560     -8.728262      0.022598
  H      -8.051418     -6.742382      0.239254
  H     -10.988290     -4.413945      0.482670
  H     -10.412023     -3.286048      2.617746
  H      -5.642754     -6.169557      7.251655
  H      -5.625364     -4.403709      7.183191
  H      -5.134093     -5.234606      8.687680
  H      -3.189749     -6.238272      7.478304
  H      -2.892329     -4.210422      8.746862
  H      -3.335414     -3.188466      7.387813
  H      -0.998798     -6.176686      7.426676
  H       1.365305     -6.026961      6.761413
  H       3.197100     -4.744186      8.614842
  H       4.473223     -6.663383      9.542254
  H       5.862739     -8.087494      8.038193
  H       5.951045     -7.584488      5.593889
  H       4.636433     -5.696154      4.663446
  H       0.955520     -1.763110      6.264923
  H      -1.431198     -1.927753      6.896151
  N      -4.602349     -2.261481      5.384470
  H      -4.996807     -2.436441      6.314287
  H      -5.239421     -1.593396      4.940598
  H      -3.723543     -1.757912      5.544051
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.051402161950
  N      -3.545862     -3.596086      2.511857
  C      -3.420223     -4.599482      1.448736
  C      -3.433181     -6.002785      2.033821
  N      -4.483120     -6.110999      3.076159
  C      -5.841374     -6.247654      2.481051
  C      -6.897026     -5.740438      3.450109
  N      -6.430624     -4.487859      4.076036
  Mo     -4.467777     -4.240015      4.196382
  N      -3.603268     -5.414259      5.596793
  C      -3.188858     -6.718377      5.074030
  C      -4.190975     -7.207714      4.035429
  H      -3.130251     -7.479897      5.874340
  H      -2.175556     -6.671571      4.625755
  H      -5.134874     -7.459971      4.539013
  H      -3.832766     -8.104483      3.494759
  H      -7.830292     -5.603328      2.876218
  H      -7.118671     -6.513849      4.214771
  H      -5.861466     -5.623961      1.577653
  H      -6.033177     -7.295274      2.180719
  H      -2.469812     -4.480160      0.897127
  H      -4.228385     -4.494749      0.690939
  H      -2.470017     -6.192951      2.526122
  H      -3.580977     -6.765479      1.244723
  C      -3.899163     -1.114515      2.276464
  C      -2.955253     -2.310631      2.132762
  C      -1.634236     -2.056513      2.905832
  C      -0.608296     -3.119142      2.634746
  C      -0.485729     -4.235970      3.471440
  C       0.437684     -5.243082      3.187468
  C       1.238608     -5.163042      2.043007
  S       2.372776     -6.484679      1.684166
  C       3.971698     -5.784720      2.019166
  C       5.066622     -6.661077      1.919528
  C       6.356572     -6.201972      2.179904
  C       6.576455     -4.868247      2.539666
  C       5.487168     -4.000614      2.636895
  C       4.189557     -4.448992      2.381150
  C       1.107867     -4.063424      1.182272
  C       0.204105     -3.049338      1.491006
  C      -8.720577     -4.329065      5.122850
  C      -7.498292     -3.602732      4.547249
  C      -7.899618     -2.531063      3.479775
  C      -8.300008     -3.093978      2.149319
  C      -7.321424     -3.331716      1.167270
  C      -7.644906     -3.932677     -0.044229
  C      -8.964157     -4.337436     -0.295819
  S      -9.410909     -5.105347     -1.834612
  C      -8.357031     -6.536952     -1.883903
  C      -8.070689     -7.084357     -3.144028
  C      -7.291102     -8.237090     -3.244015
  C      -6.774561     -8.844872     -2.096757
  C      -7.057398     -8.294880     -0.843197
  C      -7.851048     -7.153735     -0.730112
  C      -9.956123     -4.085193      0.660528
  C      -9.623963     -3.455680      1.861671
  C      -5.093753     -5.289956      7.586089
  C      -3.650253     -5.333278      7.061598
  C      -2.838344     -4.158556      7.640777
  C      -1.398877     -4.087448      7.201119
  C      -0.585528     -5.230208      7.147088
  C       0.752867     -5.156623      6.769524
  C       1.327345     -3.918752      6.450908
  S       2.988069     -3.742802      5.853951
  C       3.840823     -5.129105      6.573689
  C       3.811856     -5.365792      7.956595
  C       4.533295     -6.430681      8.492960
  C       5.307240     -7.249875      7.662968
  C       5.347788     -7.002269      6.290089
  C       4.609404     -5.951274      5.740197
  C       0.533376     -2.765097      6.508131
  C      -0.810916     -2.860580      6.867536
  H      -4.129599     -0.904122      3.329139
  H      -3.442323     -0.206423      1.854276
  H      -4.844246     -1.303876      1.749630
  H      -2.683595     -2.363854      1.060809
  H      -1.875457     -2.036342      3.981180
  H      -1.235880     -1.067573      2.623808
  H      -1.107015     -4.309238      4.365742
  H       0.551264     -6.090848      3.864275
  H       4.901791     -7.705374      1.645396
  H       7.196252     -6.895417      2.103537
  H       7.586339     -4.512535      2.747568
  H       5.639872     -2.960137      2.929841
  H       3.347711     -3.765917      2.485289
  H       1.724012     -4.003215      0.283785
  H       0.117035     -2.188201      0.823084
  H      -9.398292     -3.608065      5.603628
  H      -8.405547     -5.060088      5.881775
  H      -9.294325     -4.864784      4.353799
  H      -7.075948     -3.015507      5.381475
  H      -7.019293     -1.884967      3.335553
  H      -8.709605     -1.910328      3.896597
  H      -6.286911     -3.050913      1.373787
  H      -6.872842     -4.107237     -0.795506
  H      -8.451904     -6.598115     -4.044155
  H      -7.074373     -8.653013     -4.229696
  H      -6.153980     -9.738279     -2.178802
  H      -6.662138     -8.761151      0.061759
  H      -8.074769     -6.737085      0.252221
  H     -10.984023     -4.394655      0.464767
  H     -10.406906     -3.265045      2.599286
  H      -5.648106     -6.176213      7.246785
  H      -5.622419     -4.409788      7.186998
  H      -5.132278     -5.250791      8.686371
  H      -3.194496     -6.255859      7.468051
  H      -2.880589     -4.236569      8.742556
  H      -3.327987     -3.205567      7.392515
  H      -1.007749     -6.206886      7.391157
  H       1.353997     -6.064952      6.715883
  H       3.219669     -4.717290      8.603793
  H       4.502032     -6.614146      9.568588
  H       5.876978     -8.077327      8.088986
  H       5.945219     -7.635908      5.632099
  H       4.624363     -5.769846      4.665674
  H       0.967989     -1.794232      6.261872
  H      -1.415951     -1.950163      6.904019
  N      -4.603233     -2.267287      5.400875
  H      -5.017811     -2.448304      6.320703
  H      -5.225811     -1.589533      4.951352
  H      -3.723221     -1.773457      5.582304
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.051424455103
  N      -3.556320     -3.588477      2.524551
  C      -3.424685     -4.593822      1.464208
  C      -3.434847     -5.995250      2.052687
  N      -4.487524     -6.103252      3.092062
  C      -5.843620     -6.243788      2.493196
  C      -6.903033     -5.737697      3.458249
  N      -6.440696     -4.483897      4.084459
  Mo     -4.478238     -4.230795      4.210001
  N      -3.611613     -5.401811      5.611814
  C      -3.196761     -6.707539      5.093642
  C      -4.196333     -7.198318      4.053566
  H      -3.142178     -7.467327      5.895889
  H      -2.181930     -6.662662      4.648744
  H      -5.140940     -7.450321      4.555866
  H      -3.836975     -8.095738      3.514795
  H      -7.834695     -5.602660      2.881308
  H      -7.126031     -6.510831      4.222773
  H      -5.862318     -5.622196      1.588117
  H      -6.032318     -7.292370      2.194169
  H      -2.473217     -4.473093      0.914668
  H      -4.231101     -4.492772      0.703949
  H      -2.472662     -6.181196      2.548640
  H      -3.577983     -6.760642      1.265378
  C      -3.922886     -1.108931      2.293440
  C      -2.975623     -2.300674      2.138458
  C      -1.647973     -2.042231      2.897533
  C      -0.622075     -3.102165      2.615789
  C      -0.487825     -4.218608      3.451215
  C       0.436196     -5.222782      3.158868
  C       1.225876     -5.140167      2.006660
  S       2.363302     -6.455789      1.635922
  C       3.957434     -5.761727      2.003420
  C       5.053471     -6.637214      1.907642
  C       6.340294     -6.180951      2.187691
  C       6.555738     -4.851255      2.564882
  C       5.465273     -3.984865      2.659335
  C       4.170826     -4.430131      2.382680
  C       1.083755     -4.040544      1.147697
  C       0.179456     -3.029492      1.464663
  C      -8.736442     -4.329138      5.119588
  C      -7.512087     -3.600839      4.550797
  C      -7.908461     -2.531036      3.479754
  C      -8.292873     -3.096877      2.146070
  C      -7.302387     -3.331753      1.175281
  C      -7.610025     -3.934980     -0.039030
  C      -8.924928     -4.345095     -0.304901
  S      -9.350716     -5.113121     -1.849322
  C      -8.303412     -6.549927     -1.882194
  C      -8.015380     -7.107417     -3.137622
  C      -7.239691     -8.263476     -3.227078
  C      -6.729191     -8.865573     -2.074039
  C      -7.013429     -8.305420     -0.825407
  C      -7.802672     -7.160130     -0.722634
  C      -9.928253     -4.096719      0.640475
  C      -9.611993     -3.464864      1.844716
  C      -5.088400     -5.258489      7.609531
  C      -3.648568     -5.312467      7.076493
  C      -2.825321     -4.139557      7.642833
  C      -1.387853     -4.082663      7.194698
  C      -0.585067     -5.233105      7.140615
  C       0.751773     -5.173027      6.756014
  C       1.335993     -3.941512      6.430164
  S       2.994568     -3.784938      5.822178
  C       3.836719     -5.176154      6.545512
  C       3.807242     -5.407141      7.929502
  C       4.519128     -6.476878      8.469000
  C       5.283973     -7.306723      7.641056
  C       5.324921     -7.064914      6.267230
  C       4.595893     -6.008986      5.714216
  C       0.553652     -2.780146      6.489475
  C      -0.789975     -2.862217      6.855525
  H      -4.135724     -0.894870      3.349083
  H      -3.478046     -0.200410      1.859638
  H      -4.875974     -1.305849      1.783959
  H      -2.716195     -2.353190      1.063429
  H      -1.879258     -2.024139      3.975238
  H      -1.255088     -1.051985      2.612451
  H      -1.101076     -4.294251      4.350794
  H       0.558875     -6.070174      3.834785
  H       4.891714     -7.678756      1.621489
  H       7.180822     -6.873657      2.114039
  H       7.562996     -4.497942      2.788952
  H       5.614449     -2.947594      2.965211
  H       3.327882     -3.747979      2.483090
  H       1.691928     -3.977908      0.243982
  H       0.083684     -2.168317      0.798009
  H      -9.417750     -3.609161      5.596824
  H      -8.424505     -5.059719      5.880190
  H      -9.305288     -4.865365      4.347302
  H      -7.096338     -3.011632      5.386896
  H      -7.029190     -1.881830      3.343790
  H      -8.724808     -1.913275      3.888573
  H      -6.271362     -3.046518      1.393184
  H      -6.829273     -4.106244     -0.782073
  H      -8.392402     -6.626551     -4.042462
  H      -7.021482     -8.686958     -4.209212
  H      -6.111924     -9.761963     -2.148023
  H      -6.622498     -8.766718      0.084007
  H      -8.026323     -6.734839      0.255994
  H     -10.952735     -4.409884      0.433103
  H     -10.403823     -3.276331      2.573285
  H      -5.648032     -6.146064      7.282550
  H      -5.615859     -4.380223      7.204735
  H      -5.120002     -5.208356      8.709549
  H      -3.195464     -6.235257      7.485641
  H      -2.861477     -4.208645      8.745497
  H      -3.310054     -3.184921      7.391281
  H      -1.015095     -6.204994      7.390075
  H       1.344494     -6.086841      6.702641
  H       3.222302     -4.750178      8.574745
  H       4.487810     -6.656024      9.545354
  H       5.846214     -8.138041      8.069514
  H       5.915110     -7.706801      5.610684
  H       4.611013     -5.832011      4.639070
  H       0.996347     -1.813887      6.239718
  H      -1.385933     -1.945862      6.893244
  N      -4.619792     -2.257994      5.412732
  H      -5.048724     -2.438174      6.326135
  H      -5.233059     -1.577700      4.954463
  H      -3.740662     -1.767540      5.607376
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.051456535528
  N      -3.549101     -3.584324      2.545224
  C      -3.411891     -4.584894      1.481042
  C      -3.428476     -5.988584      2.063271
  N      -4.488625     -6.099685      3.094646
  C      -5.841009     -6.235332      2.486379
  C      -6.905669     -5.730852      3.446853
  N      -6.445407     -4.480175      4.080647
  Mo     -4.483130     -4.232768      4.221591
  N      -3.626843     -5.413590      5.621551
  C      -3.210652     -6.717606      5.100233
  C      -4.205243     -7.200501      4.051777
  H      -3.164119     -7.481599      5.898957
  H      -2.192626     -6.673135      4.662632
  H      -5.152989     -7.453219      4.547748
  H      -3.844991     -8.095756      3.510042
  H      -7.833385     -5.592038      2.864637
  H      -7.134709     -6.506672      4.206837
  H      -5.852779     -5.610917      1.583041
  H      -6.029904     -7.282493      2.182492
  H      -2.456582     -4.463512      0.938339
  H      -4.212991     -4.478136      0.715871
  H      -2.470277     -6.177588      2.565816
  H      -3.566492     -6.750771      1.271970
  C      -3.912696     -1.101797      2.337771
  C      -2.969671     -2.294295      2.164266
  C      -1.635596     -2.043443      2.914926
  C      -0.613506     -3.104312      2.622968
  C      -0.478408     -4.224872      3.452959
  C       0.442163     -5.229704      3.152778
  C       1.226610     -5.144273      1.997210
  S       2.357009     -6.462025      1.611592
  C       3.954341     -5.776597      1.982168
  C       5.044921     -6.660067      1.899086
  C       6.333663     -6.209378      2.179342
  C       6.556411     -4.877462      2.544014
  C       5.471276     -4.003201      2.626202
  C       4.175027     -4.442835      2.349197
  C       1.083812     -4.040408      1.143823
  C       0.183667     -3.028098      1.469101
  C      -8.746916     -4.323479      5.103004
  C      -7.518313     -3.596470      4.541616
  C      -7.907404     -2.525672      3.468516
  C      -8.287225     -3.091112      2.133265
  C      -7.292715     -3.329735      1.167464
  C      -7.596525     -3.932092     -0.048354
  C      -8.911575     -4.337520     -0.320715
  S      -9.331092     -5.104977     -1.867152
  C      -8.296509     -6.550965     -1.891244
  C      -8.026350     -7.124746     -3.143526
  C      -7.260356     -8.287389     -3.228539
  C      -6.742111     -8.881007     -2.074450
  C      -7.008248     -8.304509     -0.829451
  C      -7.787384     -7.151797     -0.730689
  C      -9.918551     -4.086004      0.619941
  C      -9.606062     -3.455236      1.825753
  C      -5.098801     -5.275642      7.622845
  C      -3.660314     -5.327210      7.086570
  C      -2.836436     -4.154611      7.652420
  C      -1.399994     -4.093519      7.200993
  C      -0.594077     -5.241675      7.138028
  C       0.741460     -5.175549      6.749860
  C       1.321630     -3.940091      6.430138
  S       2.977239     -3.774969      5.815893
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  C       5.310905     -7.263827      7.641540
  C       5.333132     -7.035087      6.265065
  C       4.590296     -5.989495      5.710926
  C       0.536426     -2.781506      6.499263
  C      -0.806096     -2.869608      6.868185
  H      -4.106174     -0.889047      3.397406
  H      -3.474064     -0.193181      1.898034
  H      -4.874798     -1.296752      1.844867
  H      -2.720459     -2.338987      1.086428
  H      -1.860625     -2.029967      3.994098
  H      -1.241797     -1.052814      2.632352
  H      -1.089517     -4.304553      4.353713
  H       0.564677     -6.080919      3.823816
  H       4.877214     -7.703548      1.623669
  H       7.169899     -6.908267      2.116023
  H       7.565093     -4.528575      2.768634
  H       5.626104     -2.963976      2.922476
  H       3.336202     -3.754403      2.439776
  H       1.688350     -3.975755      0.237832
  H       0.087179     -2.163617      0.806896
  H      -9.430124     -3.602859      5.576565
  H      -8.440340     -5.054676      5.865154
  H      -9.311786     -4.858556      4.327042
  H      -7.106767     -3.007760      5.380132
  H      -7.026137     -1.878398      3.336535
  H      -8.724134     -1.905951      3.873614
  H      -6.261655     -3.048913      1.390946
  H      -6.812977     -4.105963     -0.787840
  H      -8.410074     -6.651686     -4.049697
  H      -7.056023     -8.723169     -4.208286
  H      -6.132781     -9.783048     -2.145167
  H      -6.610973     -8.758504      0.080900
  H      -7.995648     -6.713724      0.245593
  H     -10.943088     -4.395314      0.407169
  H     -10.400873     -3.263249      2.550130
  H      -5.656593     -6.165758      7.299567
  H      -5.630247     -4.400031      7.217593
  H      -5.127700     -5.223155      8.722770
  H      -3.206337     -6.250747      7.493168
  H      -2.869449     -4.223974      8.755265
  H      -3.323688     -3.200719      7.402877
  H      -1.020756     -6.216275      7.382562
  H       1.336803     -6.087221      6.689859
  H       3.245127     -4.710983      8.576447
  H       4.534934     -6.599468      9.549331
  H       5.883814     -8.087326      8.070944
  H       5.919585     -7.679275      5.607398
  H       4.591598     -5.822680      4.633954
  H       0.975658     -1.812574      6.253821
  H      -1.404421     -1.955127      6.912652
  N      -4.627770     -2.267578      5.436097
  H      -5.064321     -2.453416      6.344808
  H      -5.236055     -1.583048      4.977439
  H      -3.749627     -1.779686      5.641222
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.051464063443
  N      -3.536570     -3.591084      2.545125
  C      -3.393906     -4.592965      1.482618
  C      -3.413511     -5.995773      2.066610
  N      -4.478665     -6.106072      3.093062
  C      -5.828597     -6.242679      2.479708
  C      -6.896540     -5.735671      3.436014
  N      -6.439144     -4.483199      4.068863
  Mo     -4.477503     -4.237761      4.217480
  N      -3.627259     -5.418145      5.621746
  C      -3.208615     -6.722664      5.103673
  C      -4.199426     -7.206231      4.051857
  H      -3.165744     -7.485986      5.903242
  H      -2.188678     -6.679000      4.670213
  H      -5.148992     -7.458381      4.544684
  H      -3.837342     -8.101911      3.512050
  H      -7.823001     -5.599329      2.851059
  H      -7.126399     -6.510100      4.197140
  H      -5.837060     -5.621123      1.574500
  H      -6.016759     -7.290606      2.178101
  H      -2.436122     -4.472271      0.944130
  H      -4.191323     -4.486601      0.713547
  H      -2.457854     -6.183432      2.574425
  H      -3.547023     -6.759347      1.275876
  C      -3.904304     -1.107954      2.342251
  C      -2.961408     -2.299703      2.162024
  C      -1.624072     -2.045897      2.907002
  C      -0.600221     -3.105471      2.616790
  C      -0.463426     -4.224548      3.449126
  C       0.459978     -5.227651      3.151579
  C       1.245951     -5.141437      1.997032
  S       2.383028     -6.454476      1.613974
  C       3.976431     -5.762945      1.991966
  C       5.072542     -6.638735      1.901293
  C       6.358325     -6.182737      2.186797
  C       6.572471     -4.853109      2.564465
  C       5.481797     -3.986429      2.654445
  C       4.188534     -4.431464      2.372320
  C       1.100898     -4.039711      1.141359
  C       0.197816     -3.029154      1.463678
  C      -8.741360     -4.328234      5.090039
  C      -7.513151     -3.600266      4.528972
  C      -7.903919     -2.527159      3.458076
  C      -8.295387     -3.089694      2.125049
  C      -7.309879     -3.326859      1.149802
  C      -7.625527     -3.925705     -0.064765
  C      -8.943395     -4.329092     -0.325937
  S      -9.375266     -5.097400     -1.868359
  C      -8.345204     -6.546199     -1.895103
  C      -8.112073     -7.140745     -3.145459
  C      -7.351069     -8.306168     -3.233795
  C      -6.800914     -8.882693     -2.085614
  C      -7.030322     -8.285658     -0.843201
  C      -7.803914     -7.129342     -0.740319
  C      -9.941733     -4.078084      0.623930
  C      -9.617704     -3.450174      1.828062
  C      -5.096370     -5.274268      7.624338
  C      -3.658547     -5.327548      7.086619
  C      -2.833931     -4.153517      7.648068
  C      -1.396928     -4.094938      7.198156
  C      -0.590924     -5.243316      7.140807
  C       0.745416     -5.178392      6.755457
  C       1.326258     -3.943965      6.432627
  S       2.984050     -3.781114      5.823841
  C       3.839803     -5.158458      6.556866
  C       3.819936     -5.378675      7.942766
  C       4.544701     -6.437552      8.486494
  C       5.312922     -7.266666      7.660998
  C       5.344517     -7.034888      6.285168
  C       4.602602     -5.990428      5.727837
  C       0.540555     -2.785475      6.494332
  C      -0.802675     -2.872341      6.861128
  H      -4.083806     -0.890730      3.403452
  H      -3.472582     -0.200737      1.893025
  H      -4.872511     -1.306444      1.862963
  H      -2.718733     -2.343169      1.082589
  H      -1.846013     -2.029048      3.986677
  H      -1.232669     -1.055484      2.620301
  H      -1.075437     -4.304835      4.349476
  H       0.584343     -6.077022      3.824439
  H       4.911502     -7.680530      1.615733
  H       7.198992     -6.875706      2.117290
  H       7.578809     -4.500145      2.793221
  H       5.629940     -2.949353      2.961454
  H       3.345172     -3.749391      2.470230
  H       1.706684     -3.975196      0.236175
  H       0.099766     -2.165938      0.800085
  H      -9.424709     -3.608525      5.564790
  H      -8.434166     -5.060315      5.851058
  H      -9.306189     -4.862544      4.313471
  H      -7.101491     -3.012215      5.367874
  H      -7.021355     -1.882550      3.321466
  H      -8.715944     -1.904884      3.868635
  H      -6.276474     -3.048415      1.364983
  H      -6.849013     -4.099394     -0.811677
  H      -8.520948     -6.681806     -4.047896
  H      -7.175778     -8.757848     -4.211983
  H      -6.195674     -9.787223     -2.159356
  H      -6.608060     -8.725660      0.062764
  H      -7.982415     -6.675738      0.234947
  H     -10.968369     -4.386104      0.419597
  H     -10.405693     -3.258488      2.559942
  H      -5.653994     -6.166111      7.305521
  H      -5.629243     -4.400634      7.216550
  H      -5.123824     -5.217517      8.724103
  H      -3.204610     -6.250144      7.495387
  H      -2.867638     -4.217707      8.751235
  H      -3.320332     -3.200689      7.393517
  H      -1.017842     -6.217060      7.388329
  H       1.341264     -6.090084      6.700635
  H       3.232735     -4.721987      8.586179
  H       4.520884     -6.608732      9.564345
  H       5.885043     -8.089407      8.092878
  H       5.937847     -7.675852      5.630515
  H       4.611191     -5.821240      4.651325
  H       0.980077     -1.817592      6.245111
  H      -1.401339     -1.957830      6.900304
  N      -4.627351     -2.273511      5.433114
  H      -5.067067     -2.460484      6.340070
  H      -5.234767     -1.589544      4.972417
  H      -3.750703     -1.784462      5.641693
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.051485402710
  N      -3.543304     -3.576697      2.563095
  C      -3.398832     -4.577587      1.499678
  C      -3.416694     -5.980374      2.083102
  N      -4.483560     -6.092501      3.107624
  C      -5.831491     -6.231498      2.490296
  C      -6.903495     -5.725604      3.441918
  N      -6.449658     -4.472515      4.075619
  Mo     -4.488592     -4.224910      4.232167
  N      -3.637914     -5.402753      5.638122
  C      -3.215173     -6.706036      5.120449
  C      -4.203905     -7.191708      4.067502
  H      -3.171599     -7.469143      5.920203
  H      -2.194751     -6.660178      4.688312
  H      -5.153620     -7.444314      4.559823
  H      -3.840430     -8.087260      3.528481
  H      -7.827600     -5.590360      2.853035
  H      -7.135871     -6.499800      4.202488
  H      -5.837473     -5.610162      1.584844
  H      -6.017330     -7.279917      2.188697
  H      -2.441006     -4.455437      0.961692
  H      -4.195979     -4.471191      0.730398
  H      -2.461580     -6.165544      2.592686
  H      -3.547196     -6.744453      1.292376
  C      -3.907844     -1.091497      2.371424
  C      -2.969446     -2.284906      2.179214
  C      -1.626045     -2.034605      2.914349
  C      -0.607455     -3.097914      2.620257
  C      -0.473018     -4.217586      3.452002
  C       0.444649     -5.225181      3.151535
  C       1.227874     -5.141558      1.994790
  S       2.360229     -6.457339      1.606402
  C       3.957854     -5.767564      1.970170
  C       5.052316     -6.644504      1.870994
  C       6.341045     -6.189216      2.144164
  C       6.559764     -4.859361      2.518412
  C       5.470650     -3.991728      2.617717
  C       4.174508     -4.436001      2.347777
  C       1.084751     -4.039145      1.139574
  C       0.187122     -3.024651      1.464698
  C      -8.758167     -4.315572      5.082425
  C      -7.526895     -3.589029      4.526248
  C      -7.912207     -2.521927      3.447506
  C      -8.289417     -3.091561      2.113171
  C      -7.293973     -3.332386      1.148819
  C      -7.595925     -3.941472     -0.064330
  C      -8.909640     -4.352344     -0.334736
  S      -9.325272     -5.135213     -1.874455
  C      -8.283276     -6.575499     -1.887563
  C      -8.024403     -7.164846     -3.135295
  C      -7.252102     -8.323609     -3.213904
  C      -6.715823     -8.898024     -2.058146
  C      -6.971275     -8.306339     -0.818222
  C      -7.756792     -7.157310     -0.725432
  C      -9.917808     -4.097335      0.603711
  C      -9.607509     -3.458970      1.805959
  C      -5.103152     -5.256984      7.642439
  C      -3.666068     -5.311515      7.102934
  C      -2.839441     -4.138844      7.664133
  C      -1.402578     -4.083320      7.214151
  C      -0.599687     -5.233417      7.155622
  C       0.736182     -5.172025      6.767992
  C       1.319865     -3.939041      6.445571
  S       2.977390     -3.778075      5.836914
  C       3.823136     -5.176401      6.540025
  C       3.792862     -5.434267      7.919127
  C       4.511730     -6.509094      8.439044
  C       5.284200     -7.317233      7.596990
  C       5.325585     -7.048619      6.228094
  C       4.589518     -5.988038      5.694005
  C       0.537376     -2.778183      6.509273
  C      -0.805715     -2.861925      6.876831
  H      -4.068763     -0.869843      3.434590
  H      -3.482305     -0.186648      1.911720
  H      -4.884361     -1.290123      1.909418
  H      -2.736183     -2.325362      1.097569
  H      -1.841246     -2.014835      3.995432
  H      -1.233120     -1.045968      2.623556
  H      -1.083067     -4.294098      4.353841
  H       0.567536     -6.075354      3.824095
  H       4.887799     -7.686477      1.588111
  H       7.180481     -6.882957      2.067786
  H       7.568472     -4.506941      2.737347
  H       5.622459     -2.954563      2.922653
  H       3.332570     -3.753363      2.452714
  H       1.688721     -3.977017      0.233014
  H       0.090669     -2.160755      0.801758
  H      -9.445933     -3.594282      5.548285
  H      -8.455637     -5.043231      5.849517
  H      -9.316464     -4.854734      4.304447
  H      -7.120687     -2.996988      5.365096
  H      -7.030841     -1.874585      3.315619
  H      -8.730235     -1.901095      3.848245
  H      -6.263365     -3.049771      1.371851
  H      -6.811558     -4.118142     -0.802275
  H      -8.422133     -6.706923     -4.043177
  H      -7.056817     -8.771309     -4.190128
  H      -6.101467     -9.797007     -2.123973
  H      -6.560274     -8.744943      0.093590
  H      -7.956392     -6.708689      0.247825
  H     -10.941213     -4.411709      0.392789
  H     -10.402958     -3.266024      2.529424
  H      -5.659992     -6.151745      7.330366
  H      -5.638839     -4.387108      7.230300
  H      -5.128666     -5.193569      8.741910
  H      -3.213284     -6.235319      7.510221
  H      -2.873893     -4.201352      8.767315
  H      -3.323226     -3.185406      7.407230
  H      -1.028674     -6.206172      7.403749
  H       1.329306     -6.085287      6.711656
  H       3.202532     -4.793975      8.576112
  H       4.479838     -6.709343      9.511673
  H       5.851665     -8.152527      8.010508
  H       5.921989     -7.673197      5.560513
  H       4.605736     -5.790764      4.622506
  H       0.979589     -1.811447      6.260383
  H      -1.402380     -1.946179      6.916667
  N      -4.646460     -2.260181      5.446381
  H      -5.076555     -2.449427      6.357437
  H      -5.263764     -1.582315      4.989659
  H      -3.772844     -1.762626      5.647334
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.051488653777
  N      -3.554431     -3.589369      2.565439
  C      -3.413516     -4.590041      1.501121
  C      -3.431301     -5.992705      2.084439
  N      -4.495721     -6.103459      3.111885
  C      -5.845460     -6.241287      2.498025
  C      -6.914381     -5.732633      3.451859
  N      -6.457331     -4.479908      4.084246
  Mo     -4.495774     -4.236028      4.236532
  N      -3.642711     -5.414529      5.640982
  C      -3.221098     -6.717103      5.120367
  C      -4.214054     -7.202702      4.071136
  H      -3.173223     -7.480718      5.919396
  H      -2.202667     -6.670215      4.683751
  H      -5.162262     -7.453996      4.567032
  H      -3.853387     -8.098790      3.531151
  H      -7.839917     -5.596738      2.865340
  H      -7.145720     -6.506017      4.213600
  H      -5.852715     -5.621469      1.591507
  H      -6.033590     -7.289840      2.198529
  H      -2.457093     -4.468646      0.960450
  H      -4.212554     -4.482453      0.733937
  H      -2.475043     -6.178449      2.591620
  H      -3.564632     -6.756873      1.294316
  C      -3.922850     -1.104759      2.375413
  C      -2.984150     -2.297238      2.178518
  C      -1.637872     -2.045802      2.908503
  C      -0.620813     -3.111216      2.616378
  C      -0.488986     -4.229951      3.450137
  C       0.426870     -5.239739      3.151879
  C       1.210829     -5.159552      1.995616
  S       2.340862     -6.478205      1.610826
  C       3.940254     -5.787876      1.965123
  C       5.032625     -6.668118      1.873269
  C       6.322520     -6.213117      2.141182
  C       6.544499     -4.880240      2.502684
  C       5.457389     -4.009273      2.594582
  C       4.160068     -4.453232      2.329917
  C       1.071008     -4.057970      1.138698
  C       0.174925     -3.041276      1.461338
  C      -8.768617     -4.318423      5.083098
  C      -7.532213     -3.594006      4.535684
  C      -7.907619     -2.519206      3.461361
  C      -8.272702     -3.078640      2.119690
  C      -7.268281     -3.310706      1.162647
  C      -7.558568     -3.910099     -0.058011
  C      -8.869582     -4.319110     -0.344017
  S      -9.270018     -5.088229     -1.894582
  C      -8.247448     -6.542276     -1.896917
  C      -7.973783     -7.127427     -3.143602
  C      -7.216372     -8.296318     -3.215585
  C      -6.709609     -8.885573     -2.053882
  C      -6.979651     -8.298086     -0.815130
  C      -7.750539     -7.138560     -0.729176
  C      -9.886651     -4.072117      0.586973
  C      -9.587812     -3.443823      1.797364
  C      -5.102455     -5.271159      7.649842
  C      -3.666944     -5.324662      7.105913
  C      -2.840141     -4.151164      7.665030
  C      -1.405130     -4.092483      7.209549
  C      -0.598505     -5.239847      7.150994
  C       0.735723     -5.175062      6.757816
  C       1.313742     -3.941120      6.429304
  S       2.967596     -3.774395      5.812633
  C       3.831247     -5.152050      6.533695
  C       3.808366     -5.391482      7.916180
  C       4.542519     -6.449852      8.448448
  C       5.322974     -7.259401      7.615225
  C       5.357018     -7.008930      6.242638
  C       4.605839     -5.965312      5.696392
  C       0.527251     -2.782692      6.492507
  C      -0.813902     -2.870002      6.865867
  H      -4.076024     -0.881322      3.439371
  H      -3.502027     -0.200294      1.910710
  H      -4.902870     -1.305517      1.921318
  H      -2.755999     -2.337425      1.095761
  H      -1.850173     -2.021926      3.990128
  H      -1.244942     -1.058568      2.613071
  H      -1.099651     -4.304060      4.351893
  H       0.547300     -6.089135      3.825618
  H       4.865698     -7.712217      1.599737
  H       7.160364     -6.909382      2.070594
  H       7.554228     -4.527861      2.716945
  H       5.611846     -2.969509      2.889165
  H       3.319761     -3.767666      2.428431
  H       1.675884     -3.998577      0.232567
  H       0.080468     -2.178340      0.796856
  H      -9.455491     -3.596893      5.549869
  H      -8.472087     -5.051326      5.847538
  H      -9.325758     -4.851360      4.300041
  H      -7.126873     -3.007857      5.379009
  H      -7.024322     -1.872065      3.342023
  H      -8.728504     -1.900397      3.859417
  H      -6.240084     -3.027926      1.396945
  H      -6.767414     -4.079514     -0.790396
  H      -8.348185     -6.658266     -4.055674
  H      -7.009396     -8.740538     -4.190987
  H      -6.106742     -9.792672     -2.114305
  H      -6.591828     -8.748059      0.101290
  H      -7.961882     -6.693751      0.243442
  H     -10.907993     -4.384528      0.363579
  H     -10.390013     -3.256644      2.514850
  H      -5.659585     -6.166540      7.340119
  H      -5.639957     -4.401899      7.238932
  H      -5.124556     -5.207038      8.749350
  H      -3.212418     -6.248530      7.510954
  H      -2.870723     -4.213982      8.768263
  H      -3.326512     -3.198503      7.409627
  H      -1.023048     -6.213360      7.403782
  H       1.331635     -6.086580      6.701426
  H       3.211820     -4.750112      8.566457
  H       4.516130     -6.635805      9.523792
  H       5.902313     -8.081629      8.038338
  H       5.959470     -7.635009      5.581945
  H       4.616281     -5.782788      4.622112
  H       0.964952     -1.815197      6.238666
  H      -1.413905     -1.956392      6.904575
  N      -4.646770     -2.272229      5.454225
  H      -5.081324     -2.459361      6.363618
  H      -5.258171     -1.590442      4.995559
  H      -3.770866     -1.780058      5.658440
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.051505310397
  N      -3.543594     -3.584974      2.568176
  C      -3.398347     -4.583703      1.502523
  C      -3.416619     -5.987364      2.083257
  N      -4.483765     -6.100476      3.107656
  C      -5.831725     -6.238502      2.489940
  C      -6.903750     -5.732138      3.441463
  N      -6.449270     -4.480147      4.077100
  Mo     -4.488096     -4.235262      4.235940
  N      -3.636802     -5.415100      5.640483
  C      -3.213945     -6.716786      5.118580
  C      -4.204030     -7.200973      4.066090
  H      -3.167891     -7.481721      5.916469
  H      -2.194498     -6.669029      4.684528
  H      -5.153426     -7.453260      4.559198
  H      -3.841736     -8.096175      3.525745
  H      -7.827572     -5.595809      2.852416
  H      -7.137027     -6.506815      4.201301
  H      -5.836917     -5.617635      1.584093
  H      -6.018036     -7.286794      2.188560
  H      -2.440362     -4.460458      0.965018
  H      -4.194960     -4.475320      0.732967
  H      -2.461580     -6.173227      2.592737
  H      -3.547269     -6.750320      1.291556
  C      -3.914787     -1.099954      2.385057
  C      -2.975296     -2.290987      2.183640
  C      -1.628747     -2.039298      2.912651
  C      -0.610568     -3.102889      2.618121
  C      -0.478001     -4.222960      3.449644
  C       0.439487     -5.230904      3.150451
  C       1.224505     -5.147511      1.995202
  S       2.357611     -6.463374      1.610555
  C       3.954180     -5.773210      1.976687
  C       5.047241     -6.653234      1.890897
  C       6.335295     -6.198368      2.167654
  C       6.554731     -4.865838      2.532184
  C       5.466953     -3.995098      2.617813
  C       4.171420     -4.438883      2.344124
  C       1.084063     -4.044434      1.140235
  C       0.186174     -3.029639      1.463898
  C      -8.762928     -4.318987      5.072335
  C      -7.525810     -3.594866      4.526187
  C      -7.899948     -2.521736      3.449956
  C      -8.272357     -3.083998      2.111405
  C      -7.272709     -3.327507      1.152110
  C      -7.572081     -3.926739     -0.066540
  C      -8.887766     -4.323413     -0.348494
  S      -9.299940     -5.086788     -1.898857
  C      -8.292854     -6.551555     -1.905039
  C      -8.038009     -7.145019     -3.151802
  C      -7.293569     -8.322040     -3.226144
  C      -6.781327     -8.911573     -2.066956
  C      -7.032372     -8.315692     -0.828237
  C      -7.790011     -7.147621     -0.739775
  C      -9.899534     -4.066725      0.585563
  C      -9.591369     -3.439534      1.794177
  C      -5.098897     -5.273213      7.647600
  C      -3.662679     -5.326730      7.105464
  C      -2.836215     -4.153665      7.666076
  C      -1.401083     -4.095083      7.210756
  C      -0.594858     -5.242782      7.152611
  C       0.739490     -5.178714      6.759733
  C       1.318011     -3.945256      6.430760
  S       2.971169     -3.780218      5.811993
  C       3.834384     -5.157107      6.535219
  C       3.810202     -5.394864      7.917995
  C       4.543410     -6.452908      8.452211
  C       5.324209     -7.263876      7.620661
  C       5.359547     -7.015146      6.247800
  C       4.609395     -5.971773      5.699645
  C       0.532236     -2.786210      6.494457
  C      -0.809035     -2.872802      6.867592
  H      -4.064485     -0.877657      3.449859
  H      -3.496523     -0.194555      1.919901
  H      -4.896028     -1.301099      1.933962
  H      -2.748477     -2.328165      1.100502
  H      -1.840452     -2.017806      3.994545
  H      -1.237195     -1.051054      2.618784
  H      -1.089364     -4.299009      4.350707
  H       0.560484     -6.081190      3.822858
  H       4.882269     -7.697030      1.615029
  H       7.173657     -6.894467      2.101746
  H       7.562991     -4.513537      2.753362
  H       5.619386     -2.955544      2.914199
  H       3.330516     -3.753342      2.437022
  H       1.689865     -3.982353      0.234911
  H       0.091291     -2.165483      0.801059
  H      -9.450302     -3.597197      5.537956
  H      -8.467407     -5.051583      5.837447
  H      -9.319191     -4.852128      4.288832
  H      -7.122324     -3.007537      5.369577
  H      -7.014065     -1.879084      3.326214
  H      -8.716939     -1.898055      3.848470
  H      -6.241426     -3.052875      1.382404
  H      -6.784903     -4.104058     -0.801373
  H      -8.416852     -6.675996     -4.062128
  H      -7.101237     -8.772753     -4.201566
  H      -6.188716     -9.825269     -2.129390
  H      -6.639967     -8.765678      0.086234
  H      -7.986593     -6.696023      0.232790
  H     -10.924488     -4.369238      0.365185
  H     -10.389875     -3.243129      2.513306
  H      -5.655612     -6.168752      7.337643
  H      -5.635387     -4.404042      7.235224
  H      -5.122564     -5.208384      8.747024
  H      -3.208556     -6.250891      7.510232
  H      -2.867059     -4.217694      8.769221
  H      -3.322656     -3.200596      7.411877
  H      -1.019951     -6.216031      7.405406
  H       1.334968     -6.090613      6.703374
  H       3.213271     -4.752541      8.566962
  H       4.515950     -6.637532      9.527756
  H       5.902788     -8.085870      8.045283
  H       5.962048     -7.642463      5.588337
  H       4.620589     -5.790771      4.625092
  H       0.970474     -1.818880      6.241139
  H      -1.408426     -1.958786      6.906680
  N      -4.643515     -2.274715      5.458387
  H      -5.089066     -2.462401      6.362369
  H      -5.246685     -1.589085      4.994674
  H      -3.767618     -1.787144      5.673499
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.051509631868
  N      -3.544308     -3.584710      2.577305
  C      -3.395258     -4.584913      1.513297
  C      -3.415037     -5.987983      2.095329
  N      -4.485219     -6.100154      3.116498
  C      -5.831277     -6.238945      2.494816
  C      -6.906145     -5.731620      3.442460
  N      -6.453892     -4.478794      4.078199
  Mo     -4.493090     -4.233803      4.242791
  N      -3.643612     -5.411432      5.650126
  C      -3.221046     -6.714515      5.131612
  C      -4.208650     -7.199308      4.077202
  H      -3.178512     -7.478155      5.930963
  H      -2.200141     -6.669344      4.700451
  H      -5.159522     -7.450392      4.568122
  H      -3.845242     -8.095471      3.539166
  H      -7.828336     -5.596248      2.850647
  H      -7.141226     -6.505546      4.202466
  H      -5.834012     -5.619027      1.588393
  H      -6.016545     -7.287626      2.194115
  H      -2.435768     -4.461900      0.978459
  H      -4.189633     -4.477331      0.741352
  H      -2.461488     -6.173103      2.607842
  H      -3.543078     -6.751773      1.304026
  C      -3.912325     -1.098058      2.398835
  C      -2.976393     -2.290968      2.190921
  C      -1.625638     -2.039713      2.912542
  C      -0.608681     -3.103645      2.615765
  C      -0.474753     -4.223086      3.447677
  C       0.442969     -5.230628      3.148214
  C       1.226603     -5.147618      1.992036
  S       2.361245     -6.462630      1.608795
  C       3.957634     -5.768648      1.969794
  C       5.053437     -6.643967      1.872095
  C       6.341475     -6.185954      2.143882
  C       6.558284     -4.854749      2.514516
  C       5.467905     -3.988403      2.611234
  C       4.172367     -4.435515      2.343167
  C       1.083381     -4.046113      1.135523
  C       0.185779     -3.031275      1.459896
  C      -8.771033     -4.316783      5.065052
  C      -7.532136     -3.593018      4.522453
  C      -7.903248     -2.520919      3.443938
  C      -8.272374     -3.084394      2.104878
  C      -7.270826     -3.327370      1.147490
  C      -7.567403     -3.927645     -0.071376
  C      -8.882016     -4.326240     -0.355300
  S      -9.290303     -5.093947     -1.904639
  C      -8.279954     -6.556514     -1.906021
  C      -8.020220     -7.151293     -3.151193
  C      -7.272606     -8.326514     -3.221752
  C      -6.762042     -8.913032     -2.060292
  C      -7.018041     -8.316014     -0.823175
  C      -7.778907     -7.149694     -0.738556
  C      -9.895816     -4.069777      0.576656
  C      -9.590509     -3.441204      1.785284
  C      -5.101419     -5.263760      7.659554
  C      -3.666215     -5.319259      7.114854
  C      -2.837364     -4.145897      7.671345
  C      -1.402767     -4.090470      7.213341
  C      -0.599508     -5.240150      7.153071
  C       0.734569     -5.179009      6.758628
  C       1.315905     -3.946710      6.430384
  S       2.969030     -3.786064      5.809982
  C       3.827827     -5.167768      6.529504
  C       3.806334     -5.406860      7.912085
  C       4.536074     -6.468790      8.443243
  C       5.310989     -7.282462      7.608841
  C       5.343931     -7.032327      6.236150
  C       4.597129     -5.984958      5.691144
  C       0.532847     -2.785945      6.495379
  C      -0.808135     -2.869437      6.870157
  H      -4.046568     -0.869000      3.464291
  H      -3.499082     -0.195934      1.923035
  H      -4.899794     -1.300144      1.962070
  H      -2.756097     -2.327427      1.106395
  H      -1.832270     -2.015411      3.995335
  H      -1.235092     -1.052184      2.614869
  H      -1.084568     -4.297926      4.349507
  H       0.565965     -6.079888      3.821567
  H       4.890673     -7.686729      1.591090
  H       7.181970     -6.878571      2.068979
  H       7.566534     -4.500117      2.731982
  H       5.618289     -2.950063      2.912841
  H       3.329540     -3.753607      2.445537
  H       1.687279     -3.985015      0.228855
  H       0.089307     -2.167785      0.796425
  H      -9.459697     -3.594818      5.528499
  H      -8.477876     -5.049307      5.831122
  H      -9.324968     -4.849944      4.279898
  H      -7.131353     -3.005037      5.366675
  H      -7.017317     -1.878004      3.321739
  H      -8.721432     -1.896976      3.839548
  H      -6.240165     -3.052049      1.379518
  H      -6.778550     -4.105432     -0.804278
  H      -8.397839     -6.684659     -4.063248
  H      -7.076564     -8.778259     -4.195959
  H      -6.167045     -9.825376     -2.119751
  H      -6.627213     -8.763669      0.093099
  H      -7.979299     -6.697329      0.232861
  H     -10.919944     -4.374119      0.354935
  H     -10.390461     -3.245442      2.502992
  H      -5.658543     -6.160689      7.354315
  H      -5.639021     -4.396530      7.244535
  H      -5.123233     -5.194526      8.758769
  H      -3.211807     -6.242722      7.520850
  H      -2.866029     -4.208526      8.774615
  H      -3.322907     -3.192662      7.416426
  H      -1.026684     -6.212633      7.405206
  H       1.327574     -6.092388      6.700453
  H       3.213934     -4.762676      8.563350
  H       4.510508     -6.654357      9.518677
  H       5.886941     -8.107512      8.031103
  H       5.941894     -7.661571      5.574390
  H       4.606522     -5.802641      4.616778
  H       0.973132     -1.819513      6.242064
  H      -1.405079     -1.953906      6.911195
  N      -4.654041     -2.272013      5.462207
  H      -5.094849     -2.460224      6.368371
  H      -5.262575     -1.590459      4.999475
  H      -3.779758     -1.779738      5.672809
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.051514991056
  N      -3.541167     -3.582142      2.574257
  C      -3.391938     -4.578625      1.506574
  C      -3.413169     -5.983722      2.083583
  N      -4.483469     -6.098645      3.104535
  C      -5.829958     -6.235034      2.483093
  C      -6.903958     -5.729234      3.433072
  N      -6.450833     -4.478341      4.072095
  Mo     -4.489945     -4.236156      4.236929
  N      -3.640894     -5.418577      5.641053
  C      -3.218587     -6.719473      5.116926
  C      -4.207205     -7.200760      4.061876
  H      -3.174364     -7.486146      5.913298
  H      -2.198323     -6.672223      4.684499
  H      -5.158007     -7.452555      4.552580
  H      -3.844573     -8.095652      3.521197
  H      -7.826469     -5.591853      2.842213
  H      -7.138850     -6.505075      4.191201
  H      -5.832813     -5.613227      1.577970
  H      -6.016111     -7.282910      2.180195
  H      -2.432080     -4.454220      0.972723
  H      -4.185680     -4.467598      0.734477
  H      -2.459761     -6.171400      2.595427
  H      -3.541883     -6.744623      1.289660
  C      -3.910405     -1.094618      2.405578
  C      -2.974874     -2.286834      2.191426
  C      -1.622995     -2.036528      2.911933
  C      -0.605920     -3.100653      2.616331
  C      -0.474962     -4.221046      3.447954
  C       0.443692     -5.228411      3.150620
  C       1.230952     -5.144568      1.996905
  S       2.365716     -6.460246      1.616820
  C       3.962313     -5.765737      1.975443
  C       5.057833     -6.641356      1.877157
  C       6.346076     -6.183856      2.148850
  C       6.563409     -4.852804      2.519734
  C       5.473300     -3.986143      2.616887
  C       4.177527     -4.432792      2.349182
  C       1.090647     -4.042325      1.140793
  C       0.192295     -3.027546      1.463119
  C      -8.769428     -4.314227      5.055481
  C      -7.528165     -3.591567      4.516943
  C      -7.895522     -2.516501      3.440313
  C      -8.266179     -3.077130      2.100532
  C      -7.265621     -3.321717      1.142570
  C      -7.564204     -3.920651     -0.076484
  C      -8.879802     -4.316106     -0.360003
  S      -9.289329     -5.084338     -1.908825
  C      -8.295634     -6.558337     -1.899423
  C      -8.040296     -7.163791     -3.140387
  C      -7.305698     -8.347650     -3.202202
  C      -6.803926     -8.932676     -2.036135
  C      -7.055486     -8.325154     -0.803265
  C      -7.803332     -7.149787     -0.727360
  C      -9.892705     -4.057405      0.572278
  C      -9.585359     -3.430335      1.781161
  C      -5.101179     -5.281339      7.649431
  C      -3.665284     -5.332792      7.106112
  C      -2.838951     -4.160520      7.668962
  C      -1.404040     -4.100319      7.212651
  C      -0.597692     -5.247733      7.151793
  C       0.736694     -5.182564      6.759052
  C       1.315187     -3.948339      6.433329
  S       2.968547     -3.782202      5.815317
  C       3.831444     -5.160375      6.536343
  C       3.801453     -5.405517      7.917680
  C       4.534924     -6.464407      8.449835
  C       5.321832     -7.269019      7.617934
  C       5.363037     -7.012882      6.246532
  C       4.612751     -5.968682      5.700371
  C       0.528996     -2.789676      6.498937
  C      -0.812213     -2.877189      6.871849
  H      -4.039759     -0.867396      3.472115
  H      -3.499246     -0.191619      1.929625
  H      -4.899806     -1.295473      1.972616
  H      -2.756585     -2.319334      1.106335
  H      -1.828809     -2.011443      3.994849
  H      -1.232650     -1.049147      2.613522
  H      -1.087741     -4.296065      4.348127
  H       0.564432     -6.078242      3.823729
  H       4.894754     -7.683953      1.595716
  H       7.186313     -6.876749      2.073596
  H       7.571824     -4.498527      2.736999
  H       5.624125     -2.947901      2.918620
  H       3.334938     -3.750670      2.452189
  H       1.697220     -3.980697      0.235952
  H       0.098206     -2.163491      0.800031
  H      -9.457125     -3.592202      5.520254
  H      -8.479046     -5.049920      5.819528
  H      -9.323437     -4.843508      4.267762
  H      -7.127571     -3.006427      5.363248
  H      -7.007532     -1.876181      3.319641
  H      -8.712037     -1.890740      3.836515
  H      -6.234174     -3.049000      1.374174
  H      -6.776036     -4.100557     -0.809616
  H      -8.411020     -6.698659     -4.056039
  H      -7.112947     -8.807632     -4.173207
  H      -6.219196     -9.852049     -2.088824
  H      -6.671599     -8.771522      0.116567
  H      -8.000203     -6.689120      0.240873
  H     -10.917586     -4.359408      0.350854
  H     -10.384388     -3.233512      2.499605
  H      -5.656896     -6.177718      7.340068
  H      -5.639027     -4.412990      7.237097
  H      -5.124350     -5.216372      8.748870
  H      -3.209945     -6.257359      7.508475
  H      -2.868526     -4.228780      8.771852
  H      -3.326087     -3.207017      7.418248
  H      -1.022552     -6.221686      7.402244
  H       1.332142     -6.094302      6.700443
  H       3.199677     -4.768504      8.567405
  H       4.502665     -6.654519      9.524297
  H       5.900591     -8.091677      8.041013
  H       5.970350     -7.635107      5.586656
  H       4.628696     -5.781867      4.626870
  H       0.967122     -1.821779      6.247493
  H      -1.411680     -1.963322      6.913478
  N      -4.648829     -2.279526      5.465539
  H      -5.094613     -2.468674      6.369062
  H      -5.251942     -1.593636      5.002204
  H      -3.773116     -1.792238      5.681493
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.051517931402
  N      -3.546967     -3.587156      2.578636
  C      -3.397607     -4.584332      1.511428
  C      -3.417910     -5.989027      2.089183
  N      -4.487084     -6.102938      3.111414
  C      -5.833979     -6.240405      2.490965
  C      -6.907940     -5.733614      3.440230
  N      -6.454576     -4.482446      4.078660
  Mo     -4.493402     -4.240130      4.242693
  N      -3.640482     -5.419683      5.647065
  C      -3.218815     -6.720705      5.122882
  C      -4.209345     -7.203467      4.070299
  H      -3.172267     -7.486652      5.919842
  H      -2.199554     -6.673307      4.688132
  H      -5.159430     -7.454087      4.562971
  H      -3.847802     -8.099418      3.530624
  H      -7.830081     -5.596269      2.848842
  H      -7.143608     -6.508766      4.198820
  H      -5.837183     -5.619724      1.585066
  H      -6.019937     -7.288695      2.189464
  H      -2.438117     -4.459712      0.977011
  H      -4.191727     -4.473990      0.739657
  H      -2.463873     -6.176423      2.599939
  H      -3.547681     -6.750392      1.295891
  C      -3.915941     -1.099113      2.413102
  C      -2.982398     -2.291863      2.193271
  C      -1.627117     -2.041411      2.907034
  C      -0.612699     -3.107799      2.611447
  C      -0.483682     -4.226949      3.444849
  C       0.432641     -5.236762      3.148871
  C       1.219581     -5.156584      1.994597
  S       2.352149     -6.475027      1.618219
  C       3.949812     -5.781393      1.972635
  C       5.043299     -6.660439      1.882144
  C       6.332355     -6.204019      2.151682
  C       6.552565     -4.870714      2.512792
  C       5.464447     -4.000776      2.602429
  C       4.167846     -4.446272      2.336719
  C       1.081479     -4.055289      1.136884
  C       0.185157     -3.038254      1.457776
  C      -8.775134     -4.316751      5.057922
  C      -7.531959     -3.595033      4.522525
  C      -7.896020     -2.518886      3.446032
  C      -8.263884     -3.078005      2.104767
  C      -7.261495     -3.322312      1.148648
  C      -7.558133     -3.918839     -0.072116
  C      -8.873589     -4.311885     -0.359497
  S      -9.281011     -5.074314     -1.911866
  C      -8.282087     -6.544970     -1.909481
  C      -8.015945     -7.139248     -3.153429
  C      -7.276424     -8.319891     -3.219711
  C      -6.780586     -8.912451     -2.054986
  C      -7.042954     -8.316040     -0.818872
  C      -7.795778     -7.144210     -0.738786
  C      -9.888184     -4.053866      0.571158
  C      -9.582700     -3.429471      1.781908
  C      -5.097503     -5.281705      7.657793
  C      -3.662538     -5.332843      7.111969
  C      -2.835802     -4.159623      7.672559
  C      -1.402321     -4.098529      7.212049
  C      -0.595027     -5.245261      7.151658
  C       0.738015     -5.179903      6.754363
  C       1.314242     -3.946005      6.423645
  S       2.965271     -3.779517      5.799793
  C       3.834697     -5.148693      6.529958
  C       3.805495     -5.385256      7.912821
  C       4.544058     -6.437070      8.451969
  C       5.335265     -7.243084      7.625547
  C       5.375581     -6.995525      6.252537
  C       4.620283     -5.958608      5.699481
  C       0.527266     -2.787766      6.489444
  C      -0.812689     -2.875615      6.866640
  H      -4.035125     -0.868577      3.480138
  H      -3.508663     -0.197597      1.931013
  H      -4.909309     -1.300143      1.989384
  H      -2.769562     -2.323936      1.107057
  H      -1.828429     -2.012322      3.990792
  H      -1.236771     -1.055510      2.603773
  H      -1.096141     -4.297904      4.345492
  H       0.552089     -6.085629      3.823513
  H       4.878036     -7.704701      1.608234
  H       7.170974     -6.899489      2.082403
  H       7.561635     -4.517200      2.728243
  H       5.617511     -2.960564      2.896173
  H       3.326842     -3.761320      2.433299
  H       1.688106     -3.996089      0.231921
  H       0.092824     -2.175006      0.793380
  H      -9.462487     -3.594377      5.522659
  H      -8.487168     -5.054062      5.821307
  H      -9.328646     -4.843837      4.268415
  H      -7.132469     -3.011191      5.370271
  H      -7.007213     -1.879258      3.328084
  H      -8.712997     -1.892669      3.840606
  H      -6.230248     -3.050702      1.382500
  H      -6.768604     -4.097958     -0.804013
  H      -8.382065     -6.667843     -4.067728
  H      -7.075145     -8.771269     -4.193015
  H      -6.191990     -9.829159     -2.111080
  H      -6.663915     -8.768742      0.099867
  H      -8.001653     -6.692105      0.231568
  H     -10.913085     -4.353560      0.346714
  H     -10.383137     -3.232666      2.498785
  H      -5.652715     -6.179700      7.352263
  H      -5.636857     -4.415290      7.243448
  H      -5.118883     -5.213262      8.757061
  H      -3.205763     -6.256841      7.513975
  H      -2.862455     -4.228001      8.775487
  H      -3.324441     -3.206509      7.423141
  H      -1.018127     -6.218952      7.406124
  H       1.334065     -6.091274      6.696294
  H       3.200457     -4.747133      8.558423
  H       4.512325     -6.620333      9.527637
  H       5.917944     -8.060151      8.054035
  H       5.986027     -7.619039      5.596789
  H       4.635609     -5.778834      4.624772
  H       0.963962     -1.820027      6.234987
  H      -1.412905     -1.962242      6.908213
  N      -4.650683     -2.282584      5.470249
  H      -5.098220     -2.468558      6.373557
  H      -5.250953     -1.595893      5.004517
  H      -3.773738     -1.797605      5.686318
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.051520214822
  N      -3.547230     -3.589162      2.579897
  C      -3.397915     -4.586105      1.512403
  C      -3.419717     -5.991155      2.089409
  N      -4.488905     -6.104522      3.111634
  C      -5.835904     -6.240720      2.491265
  C      -6.909474     -5.733491      3.440673
  N      -6.455100     -4.482975      4.079635
  Mo     -4.493727     -4.242161      4.243855
  N      -3.641053     -5.422637      5.647634
  C      -3.221273     -6.724125      5.123041
  C      -4.212258     -7.205511      4.070264
  H      -3.175739     -7.490375      5.919767
  H      -2.201938     -6.677943      4.688293
  H      -5.162653     -7.455527      4.562650
  H      -3.851339     -8.101663      3.530455
  H      -7.831407     -5.595135      2.849153
  H      -7.145912     -6.508748      4.198904
  H      -5.838786     -5.619697      1.585579
  H      -6.022571     -7.288745      2.189347
  H      -2.438049     -4.461930      0.978559
  H      -4.191580     -4.474770      0.740261
  H      -2.465863     -6.180199      2.599890
  H      -3.550454     -6.751758      1.295534
  C      -3.915026     -1.100826      2.416052
  C      -2.982325     -2.293974      2.194640
  C      -1.626096     -2.043963      2.907036
  C      -0.611664     -3.110132      2.610678
  C      -0.481987     -4.229322      3.443961
  C       0.434741     -5.238632      3.147706
  C       1.221751     -5.157876      1.993474
  S       2.355056     -6.475874      1.617759
  C       3.952525     -5.781070      1.970992
  C       5.046732     -6.658958      1.877730
  C       6.335811     -6.201614      2.145601
  C       6.555371     -4.868458      2.507645
  C       5.466580     -3.999629      2.599907
  C       4.169943     -4.446105      2.336015
  C       1.082675     -4.056802      1.135714
  C       0.185863     -3.040254      1.456823
  C      -8.776360     -4.314477      5.056698
  C      -7.531683     -3.594240      4.522700
  C      -7.892914     -2.517252      3.446114
  C      -8.260117     -3.075730      2.104404
  C      -7.256922     -3.322098      1.149664
  C      -7.553198     -3.917851     -0.071544
  C      -8.869136     -4.307941     -0.360760
  S      -9.275958     -5.069040     -1.913928
  C      -8.280303     -6.541989     -1.909899
  C      -8.013535     -7.137089     -3.153286
  C      -7.277334     -8.319884     -3.218085
  C      -6.785371     -8.913769     -2.052418
  C      -7.048361     -8.316561     -0.816801
  C      -7.797942     -7.142568     -0.738192
  C      -9.884456     -4.047853      0.568490
  C      -9.579265     -3.424260      1.779729
  C      -5.098714     -5.287116      7.658277
  C      -3.663683     -5.336760      7.112538
  C      -2.837897     -4.163143      7.673765
  C      -1.404765     -4.100662      7.212478
  C      -0.596164     -5.246621      7.152703
  C       0.736546     -5.179991      6.754745
  C       1.311061     -3.945711      6.422145
  S       2.961187     -3.779086      5.795705
  C       3.832647     -5.145434      6.528983
  C       3.806417     -5.376500      7.912845
  C       4.546031     -6.426240      8.454536
  C       5.335348     -7.235621      7.629567
  C       5.372736     -6.993447      6.255517
  C       4.616392     -5.958595      5.700020
  C       0.522813     -2.788443      6.487193
  C      -0.816772     -2.877429      6.865656
  H      -4.032017     -0.870010      3.483265
  H      -3.507971     -0.199570      1.933276
  H      -4.909188     -1.301064      1.993801
  H      -2.770676     -2.325509      1.108162
  H      -1.826175     -2.014689      3.990993
  H      -1.236085     -1.058063      2.603332
  H      -1.094106     -4.300364      4.344763
  H       0.554826     -6.087390      3.822261
  H       4.882018     -7.703073      1.602935
  H       7.174967     -6.896220      2.074180
  H       7.564453     -4.514223      2.721857
  H       5.619131     -2.959579      2.894482
  H       3.328477     -3.762002      2.434841
  H       1.689061     -3.997144      0.230612
  H       0.093077     -2.177041      0.792443
  H      -9.462777     -3.591370      5.521690
  H      -8.490054     -5.052902      5.819628
  H      -9.330300     -4.839923      4.266401
  H      -7.132148     -3.011280      5.371005
  H      -7.002932     -1.879055      3.329292
  H      -8.709258     -1.889642      3.839776
  H      -6.225363     -3.052891      1.385005
  H      -6.763114     -4.098579     -0.802435
  H      -8.376596     -6.664730     -4.068303
  H      -7.075463     -8.771882     -4.190981
  H      -6.199280     -9.832149     -2.107371
  H      -6.672358     -8.770370      0.102628
  H      -8.004292     -6.689654      0.231745
  H     -10.909703     -4.345210      0.342534
  H     -10.380286     -3.225529      2.495408
  H      -5.653363     -6.185027      7.351477
  H      -5.638232     -4.420396      7.244753
  H      -5.120414     -5.220056      8.757617
  H      -3.205913     -6.260412      7.514243
  H      -2.863795     -4.232930      8.776643
  H      -3.327707     -3.210185      7.426080
  H      -1.018029     -6.220554      7.408217
  H       1.333764     -6.090681      6.697443
  H       3.202768     -4.735828      8.557207
  H       4.516584     -6.605242      9.530987
  H       5.918812     -8.051111      8.059987
  H       5.981658     -7.619588      5.600863
  H       4.629385     -5.782915      4.624569
  H       0.958119     -1.820489      6.231132
  H      -1.417943     -1.964656      6.906855
  N      -4.649294     -2.285347      5.472484
  H      -5.098547     -2.470318      6.375147
  H      -5.247396     -1.597422      5.005840
  H      -3.771373     -1.802582      5.689492
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.051520879787
  N      -3.547603     -3.589103      2.578525
  C      -3.397931     -4.586005      1.511051
  C      -3.420575     -5.991174      2.087664
  N      -4.489711     -6.104222      3.109885
  C      -5.836803     -6.239794      2.489681
  C      -6.910150     -5.732738      3.439598
  N      -6.455392     -4.482633      4.079092
  Mo     -4.493887     -4.242243      4.242623
  N      -3.640650     -5.423212      5.645707
  C      -3.222141     -6.725048      5.121042
  C      -4.213567     -7.205481      4.068281
  H      -3.177432     -7.491465      5.917638
  H      -2.202716     -6.679699      4.686372
  H      -5.164092     -7.455124      4.560601
  H      -3.853162     -8.101789      3.528344
  H      -7.832100     -5.593828      2.848184
  H      -7.146727     -6.508322      4.197428
  H      -5.839714     -5.618371      1.584259
  H      -6.023749     -7.287631      2.187239
  H      -2.437709     -4.462046      0.977806
  H      -4.191155     -4.474264      0.738505
  H      -2.466797     -6.181373      2.597875
  H      -3.552004     -6.751238      1.293358
  C      -3.914277     -1.100452      2.415478
  C      -2.982479     -2.294097      2.193071
  C      -1.625328     -2.044337      2.904003
  C      -0.611337     -3.111030      2.607981
  C      -0.481295     -4.229445      3.442442
  C       0.435470     -5.238889      3.146915
  C       1.222038     -5.159325      1.992214
  S       2.355255     -6.477787      1.617637
  C       3.952679     -5.783212      1.971753
  C       5.046813     -6.661325      1.879618
  C       6.335840     -6.204023      2.147844
  C       6.555417     -4.870702      2.509224
  C       5.466724     -4.001645      2.600350
  C       4.170181     -4.448045      2.335896
  C       1.082452     -4.059235      1.133378
  C       0.185743     -3.042341      1.453803
  C      -8.775594     -4.314961      5.058587
  C      -7.531680     -3.594197      4.523464
  C      -7.894472     -2.516997      3.447614
  C      -8.263108     -3.075355      2.106222
  C      -7.260921     -3.321267      1.150324
  C      -7.558254     -3.917767     -0.070261
  C      -8.874258     -4.309058     -0.357605
  S      -9.282388     -5.071949     -1.909545
  C      -8.281960     -6.541775     -1.907380
  C      -8.012733     -7.134354     -3.151360
  C      -7.272767     -8.314776     -3.217329
  C      -6.779446     -8.908545     -2.052232
  C      -7.044939     -8.313813     -0.815904
  C      -7.798301     -7.142387     -0.736158
  C      -9.888669     -4.049119      0.572660
  C      -9.582440     -3.424695      1.783201
  C      -5.098466     -5.288140      7.656372
  C      -3.663468     -5.337787      7.110644
  C      -2.837060     -4.165036      7.673059
  C      -1.404159     -4.102010      7.211244
  C      -0.596105     -5.248324      7.148443
  C       0.736274     -5.181338      6.749699
  C       1.311269     -3.946397      6.419812
  S       2.961290     -3.780021      5.792712
  C       3.833336     -5.144426      6.529177
  C       3.805203     -5.373084      7.913424
  C       4.545036     -6.421117      8.458070
  C       5.336486     -7.231109      7.635722
  C       5.375812     -6.991214      6.261345
  C       4.619290     -5.958073      5.702865
  C       0.523677     -2.789056      6.488032
  C      -0.815855     -2.878353      6.866898
  H      -4.029348     -0.869067      3.482771
  H      -3.507253     -0.199576      1.931917
  H      -4.909076     -1.300000      1.994465
  H      -2.771909     -2.325598      1.106369
  H      -1.824142     -2.013761      3.988160
  H      -1.235321     -1.058847      2.598940
  H      -1.093214     -4.299564      4.343472
  H       0.556134     -6.086877      3.822332
  H       4.882040     -7.705625      1.605559
  H       7.174925     -6.898802      2.077241
  H       7.564438     -4.516508      2.723802
  H       5.619254     -2.961421      2.894324
  H       3.328811     -3.763708      2.433807
  H       1.688372     -4.000426      0.227902
  H       0.092738     -2.179869      0.788492
  H      -9.461408     -3.592176      5.524982
  H      -8.488256     -5.053847      5.820677
  H      -9.330550     -4.839841      4.268622
  H      -7.131272     -3.011504      5.371554
  H      -7.004926     -1.878377      3.329827
  H      -8.710535     -1.889674      3.842326
  H      -6.229209     -3.051581      1.384440
  H      -6.768947     -4.098304     -0.802028
  H      -8.376857     -6.661967     -4.065933
  H      -7.068932     -8.764855     -4.190708
  H      -6.190330     -9.824935     -2.108099
  H      -6.667846     -8.767676      0.103055
  H      -8.006658     -6.691283      0.234196
  H     -10.913958     -4.347463      0.348172
  H     -10.382723     -3.226278      2.499791
  H      -5.653488     -6.185401      7.348318
  H      -5.637531     -4.420569      7.243966
  H      -5.120192     -5.222627      8.755803
  H      -3.205813     -6.261681      7.511974
  H      -2.862186     -4.236874      8.775844
  H      -3.327005     -3.211570      7.427742
  H      -1.018381     -6.222644      7.401789
  H       1.333038     -6.092139      6.689747
  H       3.199906     -4.731858      8.555676
  H       4.514120     -6.598286      9.534787
  H       5.920070     -8.045294      8.068444
  H       5.986400     -7.617802      5.608668
  H       4.633850     -5.784093      4.627137
  H       0.959372     -1.820683      6.234259
  H      -1.416430     -1.965330      6.910863
  N      -4.648489     -2.285850      5.471411
  H      -5.095967     -2.470174      6.375081
  H      -5.247591     -1.598351      5.005408
  H      -3.770094     -1.802963      5.686127
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655485-68qp/orca E -7540.051521591090
  N      -3.548065     -3.589869      2.578849
  C      -3.398637     -4.586802      1.511354
  C      -3.421672     -5.991990      2.087899
  N      -4.490516     -6.104681      3.110477
  C      -5.837756     -6.240019      2.490579
  C      -6.910904     -5.732652      3.440526
  N      -6.455704     -4.482656      4.079895
  Mo     -4.494100     -4.242759      4.243262
  N      -3.640318     -5.423737      5.646012
  C      -3.222309     -6.725711      5.121236
  C      -4.214267     -7.205948      4.068849
  H      -3.177557     -7.492134      5.917814
  H      -2.203035     -6.680522      4.686214
  H      -5.164646     -7.455373      4.561558
  H      -3.854300     -8.102372      3.528805
  H      -7.832789     -5.593496      2.849058
  H      -7.147750     -6.508121      4.198381
  H      -5.840634     -5.618681      1.585104
  H      -6.024974     -7.287839      2.188194
  H      -2.438382     -4.463111      0.978120
  H      -4.191829     -4.474750      0.738817
  H      -2.467810     -6.182800      2.597719
  H      -3.553741     -6.751866      1.293512
  C      -3.914734     -1.101189      2.416503
  C      -2.983310     -2.294861      2.192850
  C      -1.625400     -2.045167      2.902321
  C      -0.612034     -3.112430      2.606366
  C      -0.481966     -4.230310      3.441573
  C       0.434200     -5.240326      3.146265
  C       1.220326     -5.161775      1.991163
  S       2.353183     -6.480613      1.616633
  C       3.950744     -5.786428      1.971042
  C       5.044628     -6.664993      1.880293
  C       6.333718     -6.207778      2.148374
  C       6.553587     -4.874118      2.508338
  C       5.465118     -4.004659      2.598305
  C       4.168518     -4.450977      2.333974
  C       1.080731     -4.062231      1.131678
  C       0.184460     -3.044810      1.451765
  C      -8.775518     -4.314261      5.060098
  C      -7.531643     -3.593893      4.524352
  C      -7.894650     -2.516836      3.448413
  C      -8.263841     -3.075342      2.107224
  C      -7.261989     -3.321588      1.151041
  C      -7.559764     -3.918391     -0.069279
  C      -8.875885     -4.309799     -0.356010
  S      -9.284737     -5.073158     -1.907511
  C      -8.280575     -6.540418     -1.907701
  C      -8.010133     -7.130489     -3.152581
  C      -7.267270     -8.309017     -3.220403
  C      -6.772202     -8.903173     -2.056262
  C      -7.038867     -8.310830     -0.819009
  C      -7.795169     -7.141469     -0.737415
  C      -9.889962     -4.049510      0.574516
  C      -9.583296     -3.424652      1.784725
  C      -5.098068     -5.289054      7.656798
  C      -3.663134     -5.338429      7.110947
  C      -2.836905     -4.165580      7.673462
  C      -1.404186     -4.102068      7.211335
  C      -0.595468     -5.248022      7.149434
  C       0.736693     -5.180611      6.750240
  C       1.310835     -3.945597      6.418891
  S       2.960432     -3.779349      5.790683
  C       3.833494     -5.142144      6.528871
  C       3.804984     -5.369475      7.913335
  C       4.545600     -6.416262      8.459293
  C       5.338167     -7.226306      7.638061
  C       5.377767     -6.987751      6.263465
  C       4.620471     -5.955898      5.703629
  C       0.522661     -2.788675      6.486266
  C      -0.816749     -2.878421      6.865668
  H      -4.028341     -0.869820      3.483947
  H      -3.508240     -0.200303      1.932505
  H      -4.910074     -1.300608      1.996725
  H      -2.774003     -2.326251      1.105892
  H      -1.823162     -2.013671      3.986654
  H      -1.235265     -1.060053      2.596202
  H      -1.093526     -4.299613      4.342917
  H       0.554858     -6.087979      3.822113
  H       4.879597     -7.709557      1.607400
  H       7.172614     -6.902884      2.078787
  H       7.562656     -4.519977      2.722778
  H       5.617854     -2.964189      2.891299
  H       3.327303     -3.766319      2.430964
  H       1.686358     -4.004146      0.225956
  H       0.091465     -2.182781      0.785880
  H      -9.461016     -3.591175      5.526495
  H      -8.488089     -5.052947      5.822342
  H      -9.330830     -4.839247      4.270449
  H      -7.130771     -3.011069      5.372140
  H      -7.005082     -1.878294      3.330200
  H      -8.710475     -1.889325      3.843324
  H      -6.230181     -3.051940      1.384742
  H      -6.770739     -4.099075     -0.801307
  H      -8.375536     -6.657649     -4.066403
  H      -7.062514     -8.757194     -4.194464
  H      -6.180803     -9.818004     -2.113542
  H      -6.660333     -8.765055      0.099178
  H      -8.004477     -6.692227      0.233593
  H     -10.915321     -4.348025      0.350558
  H     -10.383332     -3.226011      2.501535
  H      -5.652978     -6.186341      7.348617
  H      -5.637329     -4.421466      7.244697
  H      -5.119631     -5.223839      8.756252
  H      -3.205286     -6.262273      7.512203
  H      -2.861778     -4.237599      8.776244
  H      -3.327220     -3.212162      7.428592
  H      -1.017133     -6.222300      7.403968
  H       1.334079     -6.091060      6.691076
  H       3.198797     -4.728186      8.554677
  H       4.514437     -6.592432      9.536168
  H       5.922341     -8.039517      8.071813
  H       5.989151     -7.614434      5.611627
  H       4.635204     -5.783083      4.627720
  H       0.957745     -1.820321      6.231386
  H      -1.417821     -1.965693      6.908955
  N      -4.647690     -2.286547      5.472189
  H      -5.094956     -2.470020      6.376133
  H      -5.246480     -1.598888      5.006013
  H      -3.768831     -1.804220      5.686212
