78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670610-WszZ/orca E -7996.507509457368
  N      -3.594161     -3.548018      2.184704
  C      -2.662025     -4.037044      1.192712
  C      -2.225917     -5.416228      1.688635
  N      -3.312822     -5.963942      2.527458
  C      -4.440036     -6.412753      1.660472
  C      -5.738378     -6.458520      2.471561
  N      -5.718934     -5.276486      3.303440
  Mo     -4.118449     -4.342829      3.851789
  N      -3.342927     -5.655610      5.001446
  C      -2.297167     -6.590247      4.637344
  C      -2.795141     -7.125182      3.296600
  H      -2.203913     -7.398355      5.368517
  H      -1.324639     -6.087850      4.540148
  H      -3.612198     -7.828083      3.482088
  H      -2.007084     -7.637368      2.738772
  H      -6.597818     -6.463364      1.793075
  H      -5.798454     -7.355853      3.105493
  H      -4.566855     -5.706097      0.834866
  H      -4.207685     -7.394392      1.238493
  H      -1.790657     -3.383203      1.083774
  H      -3.158860     -4.081154      0.213602
  H      -1.329119     -5.325182      2.309416
  H      -2.013533     -6.087030      0.850295
  C      -4.036891     -2.235779      2.125898
  C      -3.180080     -1.135310      1.922808
  C      -3.659737      0.154722      2.025339
  C      -4.976190      0.373640      2.406800
  F      -5.403197      1.632676      2.577898
  C      -5.863246     -0.688432      2.579942
  C      -7.229888     -0.546206      3.130148
  O      -8.095012     -1.375228      2.969417
  C      -7.439375      0.653812      4.057075
  O      -8.372134      1.413854      3.946957
  C      -6.372017      0.792328      5.098019
  O      -5.387425      0.073740      5.198621
  Cl     -6.555853      2.215527      6.057960
  C      -5.399515     -1.984170      2.340625
  C      -6.843474     -4.786211      3.920868
  C      -8.144555     -5.302275      3.980133
  C      -9.092820     -4.643213      4.744772
  C      -8.775990     -3.499940      5.464375
  F      -9.711207     -2.936047      6.245032
  C      -7.488612     -2.949821      5.428658
  C      -7.053243     -1.718404      6.125337
  O      -7.739820     -0.687287      6.152091
  C      -5.663150     -1.733355      6.634603
  O      -4.836879     -2.631775      6.386493
  C      -5.257461     -0.588262      7.486296
  O      -5.911330      0.234816      8.047798
  Cl     -3.516686     -0.571574      7.660303
  C      -6.576114     -3.606739      4.627909
  C      -3.708417     -5.507241      6.329621
  C      -2.755795     -5.332469      7.352518
  C      -3.155560     -5.099188      8.651805
  C      -4.507463     -5.025275      8.952298
  F      -4.882106     -4.756363     10.212315
  C      -5.478530     -5.253127      7.976737
  C      -6.923791     -5.171253      8.231759
  O      -7.764802     -5.406328      7.394736
  C      -7.340028     -4.630268      9.603395
  O      -7.770802     -5.261992     10.520675
  C      -7.194082     -3.106140      9.586917
  O      -6.324479     -2.527383      8.995150
  Cl     -8.460654     -2.292020     10.417106
  C      -5.061147     -5.525560      6.670547
  H      -2.138295     -1.286271      1.681588
  H      -3.017023      1.004268      1.856849
  H      -6.141752     -2.775946      2.286915
  H      -8.419868     -6.202280      3.454632
  H     -10.100665     -5.020772      4.811971
  H      -5.566861     -3.160153      4.510997
  H      -1.700757     -5.378852      7.125628
  H      -2.434725     -4.951674      9.440350
  H      -5.828895     -5.800037      5.955779
  N      -4.779683     -2.751554      5.103792
  H      -5.102397     -1.942284      4.575304
  H      -4.047973     -2.408164      5.724313
  H      -5.555734     -3.020882      5.706758
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670610-WszZ/orca E -7996.634627917948
  N      -3.591943     -3.559378      2.171403
  C      -2.657339     -4.050940      1.180471
  C      -2.221961     -5.430217      1.674773
  N      -3.309711     -5.981746      2.514073
  C      -4.438731     -6.431205      1.646019
  C      -5.736985     -6.479098      2.457101
  N      -5.725328     -5.297066      3.292163
  Mo     -4.118321     -4.360386      3.842493
  N      -3.337900     -5.677635      4.995753
  C      -2.290335     -6.610357      4.624825
  C      -2.789494     -7.144727      3.283727
  H      -2.194578     -7.420014      5.355669
  H      -1.317670     -6.106740      4.526034
  H      -3.605911     -7.849378      3.469103
  H      -2.000499     -7.655625      2.722955
  H      -6.596741     -6.484488      1.777041
  H      -5.795000     -7.378959      3.089519
  H      -4.565816     -5.722982      0.821193
  H      -4.204520     -7.413359      1.222051
  H      -1.784342     -3.396879      1.073075
  H      -3.153445     -4.094349      0.199856
  H      -1.325153     -5.339464      2.297056
  H      -2.008183     -6.101110      0.835112
  C      -4.033457     -2.243608      2.111202
  C      -3.169820     -1.144385      1.909013
  C      -3.632874      0.152615      2.004162
  C      -4.945836      0.386406      2.379140
  F      -5.359348      1.652305      2.542721
  C      -5.845389     -0.664531      2.557666
  C      -7.210504     -0.479042      3.106419
  O      -8.094074     -1.294933      2.952634
  C      -7.418402      0.753618      4.008180
  O      -8.349058      1.507085      3.842047
  C      -6.385888      0.963124      5.089392
  O      -5.388728      0.276847      5.283568
  Cl     -6.640223      2.439930      5.954363
  C      -5.397931     -1.976521      2.323553
  C      -6.855664     -4.810900      3.909815
  C      -8.155911     -5.331189      3.967771
  C      -9.109842     -4.673902      4.735882
  C      -8.799962     -3.530558      5.462889
  F      -9.741033     -2.977125      6.245535
  C      -7.514009     -2.972994      5.433512
  C      -7.091352     -1.729703      6.155935
  O      -7.803561     -0.713717      6.172349
  C      -5.704498     -1.699021      6.699268
  O      -4.833224     -2.625771      6.454562
  C      -5.321945     -0.551316      7.538837
  O      -5.993394      0.266741      8.089065
  Cl     -3.571003     -0.518171      7.731240
  C      -6.598507     -3.634189      4.618460
  C      -3.702249     -5.531018      6.327679
  C      -2.743037     -5.352313      7.347328
  C      -3.131146     -5.118930      8.651388
  C      -4.480873     -5.048408      8.962200
  F      -4.842202     -4.778966     10.226986
  C      -5.461651     -5.279130      7.994725
  C      -6.907026     -5.197127      8.267209
  O      -7.758728     -5.436396      7.436474
  C      -7.323498     -4.653467      9.642458
  O      -7.750806     -5.295395     10.559565
  C      -7.188860     -3.122568      9.641102
  O      -6.319875     -2.530572      9.055116
  Cl     -8.462948     -2.324743     10.485964
  C      -5.054639     -5.553022      6.680374
  H      -2.126700     -1.305845      1.669696
  H      -2.977979      0.995834      1.833031
  H      -6.149570     -2.760343      2.271816
  H      -8.429365     -6.233615      3.439097
  H     -10.118695     -5.057103      4.800888
  H      -5.580737     -3.181569      4.499569
  H      -1.687301     -5.395963      7.111567
  H      -2.401969     -4.968654      9.435543
  H      -5.827886     -5.829174      5.970666
  N      -4.766054     -2.755784      5.110242
  H      -5.091459     -1.934808      4.578521
  H      -4.007970     -2.394516      5.756001
  H      -5.572392     -3.036311      5.741482
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670610-WszZ/orca E -7996.730346250392
  N      -3.585098     -3.563009      2.148639
  C      -2.647038     -4.062373      1.162198
  C      -2.215424     -5.441241      1.660417
  N      -3.306603     -5.992401      2.500124
  C      -4.437017     -6.442444      1.630027
  C      -5.736967     -6.487121      2.438260
  N      -5.733315     -5.302850      3.273523
  Mo     -4.117795     -4.365178      3.826929
  N      -3.336323     -5.685640      4.990110
  C      -2.288202     -6.619232      4.615635
  C      -2.787442     -7.155889      3.275052
  H      -2.192535     -7.428466      5.348669
  H      -1.314290     -6.116638      4.515078
  H      -3.604929     -7.860147      3.460867
  H      -1.997619     -7.668514      2.713932
  H      -6.595460     -6.492948      1.754586
  H      -5.796247     -7.387797      3.071303
  H      -4.560794     -5.734399      0.803916
  H      -4.202179     -7.426726      1.207161
  H      -1.771112     -3.409985      1.055774
  H      -3.140748     -4.107519      0.179349
  H      -1.319600     -5.350680      2.285615
  H      -1.999979     -6.115239      0.821929
  C      -4.026756     -2.244789      2.087767
  C      -3.157540     -1.147575      1.889714
  C      -3.616332      0.153236      1.990235
  C      -4.930800      0.387374      2.367192
  F      -5.341099      1.654895      2.538766
  C      -5.835636     -0.662909      2.539228
  C      -7.202318     -0.482791      3.092505
  O      -8.089411     -1.296985      2.927903
  C      -7.412139      0.730905      4.022597
  O      -8.345392      1.484881      3.873528
  C      -6.372668      0.911072      5.112767
  O      -5.381235      0.213865      5.278223
  Cl     -6.620678      2.359999      6.032404
  C      -5.391599     -1.975315      2.298080
  C      -6.869587     -4.815005      3.888521
  C      -8.170810     -5.334924      3.944146
  C      -9.127465     -4.671984      4.713121
  C      -8.819835     -3.527120      5.444884
  F      -9.765604     -2.978939      6.226460
  C      -7.532993     -2.966872      5.422079
  C      -7.118029     -1.709549      6.168574
  O      -7.849660     -0.707653      6.169684
  C      -5.738305     -1.638313      6.753448
  O      -4.830436     -2.593068      6.519659
  C      -5.373202     -0.491658      7.585503
  O      -6.060848      0.325733      8.120792
  Cl     -3.611064     -0.451864      7.809488
  C      -6.619518     -3.638908      4.595570
  C      -3.701381     -5.535936      6.324611
  C      -2.736586     -5.351711      7.341516
  C      -3.114226     -5.113408      8.648951
  C      -4.462615     -5.042750      8.967343
  F      -4.812411     -4.767963     10.235148
  C      -5.451653     -5.277256      8.007420
  C      -6.896820     -5.190581      8.294950
  O      -7.758276     -5.434478      7.470113
  C      -7.317652     -4.640099      9.670766
  O      -7.745430     -5.291361     10.585773
  C      -7.193589     -3.102929      9.686259
  O      -6.322797     -2.498816      9.110927
  Cl     -8.478201     -2.321504     10.542016
  C      -5.053624     -5.557788      6.686957
  H      -2.112142     -1.313546      1.652440
  H      -2.956649      0.997182      1.824135
  H      -6.144267     -2.758961      2.245067
  H      -8.445955     -6.240155      3.414944
  H     -10.139088     -5.055871      4.776387
  H      -5.595196     -3.184742      4.475724
  H      -1.680042     -5.395301      7.098125
  H      -2.377716     -4.959244      9.429190
  H      -5.831687     -5.836054      5.981666
  N      -4.749381     -2.739792      5.107231
  H      -5.073384     -1.909665      4.572408
  H      -3.968252     -2.360461      5.779015
  H      -5.584261     -3.025025      5.766318
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670610-WszZ/orca E -7996.805830257289
  N      -3.578757     -3.571526      2.138304
  C      -2.639216     -4.075607      1.153423
  C      -2.212173     -5.456264      1.647739
  N      -3.305416     -6.010007      2.486690
  C      -4.439280     -6.455848      1.615207
  C      -5.739026     -6.500036      2.423209
  N      -5.741480     -5.317501      3.263678
  Mo     -4.115647     -4.382264      3.820730
  N      -3.331794     -5.711252      4.986509
  C      -2.284601     -6.644543      4.601952
  C      -2.786544     -7.177299      3.260754
  H      -2.188075     -7.456499      5.333317
  H      -1.309479     -6.143162      4.500028
  H      -3.605214     -7.881326      3.445306
  H      -1.997494     -7.689542      2.695598
  H      -6.597604     -6.502821      1.737851
  H      -5.798690     -7.404239      3.052810
  H      -4.560753     -5.744165      0.791336
  H      -4.205470     -7.440295      1.188666
  H      -1.760114     -3.425272      1.049698
  H      -3.131967     -4.117604      0.169006
  H      -1.316491     -5.369695      2.274926
  H      -1.996896     -6.129555      0.807169
  C      -4.017165     -2.248112      2.078168
  C      -3.138485     -1.155655      1.885687
  C      -3.583157      0.152087      1.981319
  C      -4.898819      0.399889      2.345801
  F      -5.298391      1.673343      2.507732
  C      -5.817206     -0.639733      2.516020
  C      -7.191782     -0.428564      3.050714
  O      -8.086543     -1.234756      2.876345
  C      -7.435007      0.812791      3.949740
  O      -8.366572      1.550083      3.727318
  C      -6.458733      1.065118      5.094985
  O      -5.468454      0.400810      5.363914
  Cl     -6.794711      2.557168      5.919545
  C      -5.383133     -1.961949      2.282294
  C      -6.882240     -4.830651      3.880319
  C      -8.184668     -5.349911      3.934057
  C      -9.139504     -4.683778      4.709173
  C      -8.828672     -3.541858      5.449353
  F      -9.774789     -3.000264      6.235357
  C      -7.539811     -2.982289      5.430578
  C      -7.125094     -1.720224      6.201278
  O      -7.868998     -0.728785      6.192096
  C      -5.754648     -1.615747      6.819034
  O      -4.820692     -2.584761      6.602618
  C      -5.400970     -0.471049      7.636518
  O      -6.101286      0.346059      8.157065
  Cl     -3.628380     -0.424117      7.887244
  C      -6.635420     -3.659391      4.589691
  C      -3.695503     -5.563486      6.324705
  C      -2.723578     -5.378540      7.337260
  C      -3.089487     -5.139673      8.648694
  C      -4.436739     -5.068171      8.975301
  F      -4.774953     -4.791873     10.246599
  C      -5.434115     -5.301632      8.022929
  C      -6.877681     -5.208485      8.325632
  O      -7.749106     -5.452775      7.507790
  C      -7.301205     -4.654561      9.702680
  O      -7.729562     -5.316407     10.612480
  C      -7.185468     -3.112513      9.739176
  O      -6.313230     -2.497218      9.176643
  Cl     -8.478538     -2.348434     10.608654
  C      -5.046419     -5.584788      6.696909
  H      -2.091716     -1.332594      1.653431
  H      -2.911783      0.989929      1.817117
  H      -6.143232     -2.738904      2.225711
  H      -8.464124     -6.254758      3.401420
  H     -10.154014     -5.066313      4.772511
  H      -5.606057     -3.204640      4.468656
  H      -1.667053     -5.422173      7.084675
  H      -2.345422     -4.985252      9.424700
  H      -5.829858     -5.861159      5.995259
  N      -4.726803     -2.744050      5.120513
  H      -5.048983     -1.905125      4.589862
  H      -3.928625     -2.351212      5.815173
  H      -5.582192     -3.033536      5.804978
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670610-WszZ/orca E -7996.867747384825
  N      -3.580126     -3.575026      2.116756
  C      -2.636613     -4.083733      1.136553
  C      -2.208692     -5.461954      1.634546
  N      -3.302241     -6.018980      2.474219
  C      -4.436406     -6.469597      1.602749
  C      -5.736306     -6.514988      2.409813
  N      -5.751138     -5.330315      3.249276
  Mo     -4.120221     -4.387790      3.806912
  N      -3.329467     -5.715118      4.982155
  C      -2.278653     -6.644975      4.593126
  C      -2.779386     -7.183251      3.253784
  H      -2.178317     -7.455361      5.326941
  H      -1.304648     -6.140874      4.488475
  H      -3.596251     -7.889667      3.439791
  H      -1.988442     -7.694398      2.688143
  H      -6.594176     -6.521916      1.722059
  H      -5.793112     -7.419775      3.040231
  H      -4.557663     -5.758779      0.777620
  H      -4.199130     -7.455047      1.177574
  H      -1.757187     -3.432265      1.033279
  H      -3.127186     -4.129214      0.150378
  H      -1.314334     -5.372412      2.264215
  H      -1.989725     -6.137777      0.795741
  C      -4.021618     -2.250235      2.053708
  C      -3.139355     -1.159091      1.862496
  C      -3.575596      0.151449      1.962027
  C      -4.888230      0.399726      2.334036
  F      -5.283604      1.673913      2.508455
  C      -5.809667     -0.637470      2.504277
  C      -7.172751     -0.415188      3.060263
  O      -8.082737     -1.207828      2.897891
  C      -7.380564      0.819135      3.981656
  O      -8.309908      1.565866      3.786197
  C      -6.370888      1.051299      5.113917
  O      -5.382483      0.375896      5.347771
  Cl     -6.678593      2.535262      5.970866
  C      -5.386118     -1.962291      2.260469
  C      -6.900031     -4.847381      3.863169
  C      -8.200911     -5.372511      3.916051
  C      -9.157101     -4.704660      4.692270
  C      -8.849224     -3.561011      5.434604
  F      -9.799182     -3.026844      6.221036
  C      -7.561352     -2.995088      5.418122
  C      -7.160802     -1.723355      6.208178
  O      -7.927831     -0.752424      6.183410
  C      -5.801870     -1.574811      6.862117
  O      -4.839132     -2.546547      6.672862
  C      -5.477713     -0.420585      7.664482
  O      -6.202093      0.391144      8.161576
  Cl     -3.698236     -0.342257      7.949867
  C      -6.662973     -3.676075      4.568889
  C      -3.693889     -5.564653      6.323279
  C      -2.717152     -5.369286      7.331101
  C      -3.074639     -5.125554      8.644488
  C      -4.421663     -5.058622      8.977028
  F      -4.752305     -4.776912     10.249619
  C      -5.424241     -5.300360      8.031957
  C      -6.866613     -5.207121      8.346483
  O      -7.744525     -5.460033      7.536065
  C      -7.298513     -4.647533      9.721431
  O      -7.724939     -5.318757     10.626634
  C      -7.200400     -3.101044      9.773643
  O      -6.329892     -2.472425      9.224383
  Cl     -8.507339     -2.359513     10.651925
  C      -5.043330     -5.590065      6.703388
  H      -2.091891     -1.341408      1.629903
  H      -2.899357      0.988002      1.799844
  H      -6.148668     -2.738133      2.209776
  H      -8.479434     -6.280765      3.384755
  H     -10.172268     -5.090289      4.756975
  H      -5.631997     -3.216561      4.445862
  H      -1.660569     -5.408892      7.070890
  H      -2.325359     -4.963577      9.416303
  H      -5.829520     -5.871566      6.005498
  N      -4.723533     -2.731011      5.117185
  H      -5.046446     -1.890791      4.585004
  H      -3.918744     -2.315022      5.834119
  H      -5.593751     -3.021849      5.824795
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670610-WszZ/orca E -7996.919637591854
  N      -3.570884     -3.578741      2.106511
  C      -2.627258     -4.094255      1.128710
  C      -2.206766     -5.474760      1.623531
  N      -3.303370     -6.031059      2.461840
  C      -4.441910     -6.474391      1.589881
  C      -5.741686     -6.514898      2.396919
  N      -5.759332     -5.331887      3.240352
  Mo     -4.116711     -4.396916      3.800461
  N      -3.327636     -5.731415      4.978569
  C      -2.280361     -6.663545      4.580512
  C      -2.784163     -7.198563      3.241584
  H      -2.181234     -7.475746      5.313407
  H      -1.304261     -6.163054      4.474512
  H      -3.604004     -7.902273      3.426659
  H      -1.995481     -7.711802      2.673123
  H      -6.599420     -6.516834      1.707754
  H      -5.801727     -7.422444      3.024129
  H      -4.558307     -5.759881      0.766876
  H      -4.208932     -7.460429      1.161610
  H      -1.743930     -3.446617      1.027675
  H      -3.116634     -4.136444      0.141153
  H      -1.312805     -5.391125      2.255331
  H      -1.989151     -6.150639      0.783513
  C      -4.007611     -2.248691      2.043118
  C      -3.115201     -1.164677      1.860854
  C      -3.543637      0.150396      1.960626
  C      -4.861524      0.406020      2.317936
  F      -5.252476      1.683477      2.485450
  C      -5.793571     -0.625130      2.475922
  C      -7.171688     -0.399614      3.001156
  O      -8.078334     -1.189506      2.809312
  C      -7.426486      0.836114      3.912783
  O      -8.350685      1.574498      3.671135
  C      -6.473927      1.077900      5.097080
  O      -5.505920      0.399723      5.382903
  Cl     -6.833054      2.561743      5.939308
  C      -5.371431     -1.949943      2.238998
  C      -6.912512     -4.846363      3.855595
  C      -8.216493     -5.365301      3.907243
  C      -9.164527     -4.688927      4.689815
  C      -8.846033     -3.550065      5.439336
  F      -9.792491     -3.017657      6.230888
  C      -7.553166     -2.990824      5.425061
  C      -7.147705     -1.718159      6.239180
  O      -7.918831     -0.753438      6.206878
  C      -5.798073     -1.551028      6.925831
  O      -4.827646     -2.524689      6.759222
  C      -5.484487     -0.394064      7.722107
  O      -6.221553      0.417655      8.201966
  Cl     -3.700322     -0.310241      8.045451
  C      -6.672825     -3.679456      4.562694
  C      -3.689951     -5.581469      6.323361
  C      -2.706523     -5.386466      7.325794
  C      -3.054049     -5.141003      8.641916
  C      -4.400376     -5.071103      8.981192
  F      -4.721999     -4.787511     10.255968
  C      -5.409567     -5.310280      8.042720
  C      -6.849857     -5.209690      8.368277
  O      -7.734685     -5.462481      7.564196
  C      -7.287803     -4.649801      9.743302
  O      -7.715977     -5.332523     10.639583
  C      -7.200006     -3.100989      9.819045
  O      -6.328736     -2.460848      9.287250
  Cl     -8.517045     -2.381165     10.709120
  C      -5.037365     -5.603074      6.711488
  H      -2.066206     -1.355547      1.636531
  H      -2.859320      0.983365      1.806141
  H      -6.136971     -2.722893      2.180293
  H      -8.504285     -6.271289      3.374252
  H     -10.183745     -5.066992      4.756785
  H      -5.639215     -3.225764      4.437610
  H      -1.650800     -5.428022      7.057354
  H      -2.298766     -4.979836      9.409682
  H      -5.828157     -5.881247      6.016356
  N      -4.694384     -2.727630      5.127656
  H      -5.011268     -1.882573      4.600629
  H      -3.884114     -2.301985      5.863477
  H      -5.571615     -3.012132      5.854890
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670610-WszZ/orca E -7996.964537416378
  N      -3.573979     -3.583534      2.090961
  C      -2.628324     -4.101835      1.116139
  C      -2.206619     -5.480381      1.611968
  N      -3.302017     -6.040305      2.450866
  C      -4.441753     -6.486882      1.580851
  C      -5.740103     -6.529106      2.389076
  N      -5.768100     -5.345282      3.231974
  Mo     -4.121277     -4.404291      3.790647
  N      -3.324637     -5.735927      4.974229
  C      -2.274643     -6.664182      4.570656
  C      -2.778211     -7.204247      3.234370
  H      -2.170973     -7.474887      5.305242
  H      -1.300094     -6.160859      4.461777
  H      -3.596148     -7.910061      3.421225
  H      -1.988678     -7.716171      2.664874
  H      -6.598031     -6.534554      1.699248
  H      -5.796708     -7.437532      3.016103
  H      -4.558659     -5.772306      0.757706
  H      -4.206749     -7.473099      1.152724
  H      -1.745147     -3.453140      1.015317
  H      -3.116557     -4.145967      0.127605
  H      -1.313543     -5.394836      2.245290
  H      -1.986227     -6.157611      0.773144
  C      -4.012237     -2.251408      2.024501
  C      -3.114992     -1.170982      1.842583
  C      -3.533311      0.146957      1.944134
  C      -4.847773      0.406315      2.308471
  F      -5.232387      1.684957      2.486027
  C      -5.783632     -0.620094      2.470796
  C      -7.149469     -0.378277      3.017786
  O      -8.070326     -1.155689      2.844291
  C      -7.375903      0.863328      3.934239
  O      -8.299957      1.604304      3.703187
  C      -6.398865      1.115500      5.105408
  O      -5.426751      0.440933      5.381407
  Cl     -6.747629      2.609471      5.938371
  C      -5.373358     -1.947630      2.225513
  C      -6.929259     -4.865724      3.845661
  C      -8.231523     -5.390681      3.897745
  C      -9.177793     -4.713616      4.683151
  C      -8.859375     -3.574681      5.434529
  F      -9.807193     -3.049077      6.228745
  C      -7.566983     -3.010713      5.419222
  C      -7.173115     -1.734325      6.248873
  O      -7.961376     -0.787089      6.205960
  C      -5.833395     -1.534158      6.962496
  O      -4.850354     -2.490251      6.830127
  C      -5.554115     -0.357859      7.741206
  O      -6.318804      0.444456      8.192455
  Cl     -3.771028     -0.226217      8.099562
  C      -6.696837     -3.699057      4.549797
  C      -3.686235     -5.584511      6.322235
  C      -2.698252     -5.379783      7.318581
  C      -3.039701     -5.130446      8.635841
  C      -4.386229     -5.065338      8.979848
  F      -4.703342     -4.777557     10.254969
  C      -5.398820     -5.311990      8.047415
  C      -6.837750     -5.212746      8.380318
  O      -7.726162     -5.474583      7.582564
  C      -7.286425     -4.650767      9.752234
  O      -7.712114     -5.343428     10.642115
  C      -7.219474     -3.099812      9.843166
  O      -6.352112     -2.444947      9.326076
  Cl     -8.551294     -2.406906     10.740150
  C      -5.031432     -5.609947      6.716206
  H      -2.066753     -1.368812      1.617146
  H      -2.843668      0.976464      1.789657
  H      -6.142447     -2.718348      2.175362
  H      -8.519324     -6.298629      3.366501
  H     -10.196982     -5.093470      4.753688
  H      -5.664810     -3.243234      4.421223
  H      -1.643304     -5.416828      7.043235
  H      -2.281035     -4.962294      9.399756
  H      -5.823821     -5.892168      6.023647
  N      -4.690910     -2.722322      5.125843
  H      -5.008129     -1.880084      4.598346
  H      -3.889275     -2.277143      5.875117
  H      -5.566236     -3.000976      5.867856
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670610-WszZ/orca E -7997.004238881348
  N      -3.569610     -3.585789      2.081905
  C      -2.624409     -4.108634      1.108843
  C      -2.207493     -5.488337      1.602370
  N      -3.303999     -6.048405      2.440623
  C      -4.447888     -6.490094      1.572505
  C      -5.744967     -6.528876      2.382585
  N      -5.776034     -5.346100      3.227445
  Mo     -4.120134     -4.410005      3.784848
  N      -3.322521     -5.743551      4.970691
  C      -2.274990     -6.672501      4.559792
  C      -2.781335     -7.212586      3.225349
  H      -2.170535     -7.483499      5.294437
  H      -1.299578     -6.171049      4.448856
  H      -3.600944     -7.916546      3.412836
  H      -1.993853     -7.726220      2.653881
  H      -6.603430     -6.531846      1.692705
  H      -5.802855     -7.439161      3.007352
  H      -4.561754     -5.772889      0.751020
  H      -4.216675     -7.476623      1.142129
  H      -1.738936     -3.462358      1.008954
  H      -3.111936     -4.150873      0.119504
  H      -1.314790     -5.406666      2.237112
  H      -1.987670     -6.165873      0.763228
  C      -4.004806     -2.250138      2.013338
  C      -3.099530     -1.175605      1.838390
  C      -3.510638      0.144876      1.941322
  C      -4.827719      0.408711      2.295483
  F      -5.209415      1.689121      2.470388
  C      -5.770861     -0.612768      2.447369
  C      -7.143869     -0.364264      2.972344
  O      -8.068488     -1.132425      2.779774
  C      -7.385924      0.878957      3.883575
  O      -8.298019      1.625835      3.628069
  C      -6.439063      1.119269      5.086415
  O      -5.491515      0.425164      5.389772
  Cl     -6.799759      2.611911      5.919949
  C      -5.364352     -1.940696      2.206429
  C      -6.942083     -4.867156      3.841787
  C      -8.246083     -5.388595      3.894518
  C      -9.184380     -4.705412      4.685578
  C      -8.857362     -3.570504      5.441537
  F      -9.802026     -3.047090      6.240889
  C      -7.561531     -3.011057      5.425217
  C      -7.167308     -1.737035      6.273206
  O      -7.960911     -0.797141      6.225532
  C      -5.833285     -1.524621      7.013023
  O      -4.852014     -2.463658      6.907363
  C      -5.579270     -0.333531      7.785834
  O      -6.364878      0.460598      8.214611
  Cl     -3.801214     -0.173152      8.184313
  C      -6.708302     -3.702728      4.545988
  C      -3.681292     -5.592145      6.322367
  C      -2.687561     -5.384515      7.312433
  C      -3.022105     -5.133228      8.631493
  C      -4.368145     -5.068484      8.981293
  F      -4.679551     -4.779392     10.257619
  C      -5.385417     -5.315804      8.054499
  C      -6.822614     -5.215123      8.394727
  O      -7.714931     -5.481126      7.602222
  C      -7.280350     -4.657465      9.766257
  O      -7.704394     -5.363451     10.646578
  C      -7.232167     -3.106151      9.879472
  O      -6.368511     -2.434976      9.380182
  Cl     -8.576569     -2.443607     10.786881
  C      -5.024121     -5.616126      6.722610
  H      -2.050677     -1.380374      1.619811
  H      -2.815073      0.971233      1.793692
  H      -6.135508     -2.709658      2.152611
  H      -8.541068     -6.294904      3.363594
  H     -10.205926     -5.079653      4.760136
  H      -5.677750     -3.253240      4.413484
  H      -1.633950     -5.420968      7.030039
  H      -2.259451     -4.963480      9.391660
  H      -5.819381     -5.897171      6.032228
  N      -4.668882     -2.719070      5.131554
  H      -4.981824     -1.876189      4.606890
  H      -3.877408     -2.265935      5.888834
  H      -5.535385     -2.986294      5.883181
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670610-WszZ/orca E -7997.039542326545
  N      -3.568348     -3.589254      2.071824
  C      -2.623668     -4.115935      1.100360
  C      -2.209113     -5.495456      1.593444
  N      -3.305413     -6.055952      2.431844
  C      -4.452451     -6.495990      1.566670
  C      -5.747739     -6.532701      2.378780
  N      -5.783273     -5.349812      3.223459
  Mo     -4.120851     -4.414843      3.777889
  N      -3.320172     -5.746326      4.967131
  C      -2.273604     -6.674668      4.551193
  C      -2.781853     -7.217815      3.219601
  H      -2.166936     -7.484547      5.287081
  H      -1.298270     -6.173549      4.437748
  H      -3.601983     -7.920823      3.408954
  H      -1.995708     -7.732891      2.647276
  H      -6.606774     -6.536084      1.689129
  H      -5.805278     -7.443829      3.002681
  H      -4.564653     -5.777631      0.745837
  H      -4.223576     -7.482936      1.135559
  H      -1.736937     -3.471062      1.000309
  H      -3.110704     -4.157958      0.110509
  H      -1.316835     -5.415279      2.229198
  H      -1.988881     -6.174161      0.755138
  C      -4.001288     -2.251053      2.000068
  C      -3.089721     -1.181945      1.826860
  C      -3.494472      0.140789      1.931664
  C      -4.811313      0.408685      2.287497
  F      -5.187886      1.690367      2.467303
  C      -5.758913     -0.608678      2.439952
  C      -7.128873     -0.355453      2.970500
  O      -8.057493     -1.119437      2.781697
  C      -7.371238      0.890489      3.879885
  O      -8.284314      1.634908      3.622324
  C      -6.423193      1.138429      5.083450
  O      -5.477752      0.444351      5.388498
  Cl     -6.789418      2.633198      5.912246
  C      -5.358199     -1.936606      2.195357
  C      -6.955158     -4.874290      3.836699
  C      -8.259166     -5.396080      3.890580
  C      -9.192216     -4.709382      4.685524
  C      -8.860854     -3.576347      5.443873
  F      -9.804326     -3.056348      6.246901
  C      -7.563645     -3.017574      5.425228
  C      -7.173238     -1.745679      6.285908
  O      -7.973713     -0.814387      6.235574
  C      -5.842628     -1.521718      7.046679
  O      -4.865056     -2.434175      6.970728
  C      -5.619938     -0.310099      7.808972
  O      -6.428569      0.473184      8.212601
  Cl     -3.850389     -0.109456      8.238669
  C      -6.723091     -3.709620      4.539498
  C      -3.676262     -5.594061      6.321781
  C      -2.678043     -5.380522      7.305760
  C      -3.008305     -5.126333      8.625798
  C      -4.354167     -5.064034      8.979946
  F      -4.662409     -4.772830     10.256586
  C      -5.374517     -5.315181      8.057798
  C      -6.810569     -5.216454      8.402224
  O      -7.704634     -5.490212      7.613905
  C      -7.279231     -4.663170      9.771885
  O      -7.699735     -5.381404     10.644168
  C      -7.254017     -3.112353      9.902305
  O      -6.396593     -2.423912      9.418408
  Cl     -8.611798     -2.481617     10.817288
  C      -5.016926     -5.618534      6.726528
  H      -2.041643     -1.392895      1.609489
  H      -2.794820      0.964203      1.785848
  H      -6.131186     -2.704456      2.147112
  H      -8.557805     -6.302341      3.361522
  H     -10.214541     -5.081376      4.764305
  H      -5.696787     -3.265466      4.402381
  H      -1.625680     -5.414495      7.017716
  H      -2.243247     -4.952590      9.382835
  H      -5.813608     -5.900477      6.037713
  N      -4.654308     -2.715529      5.130307
  H      -4.965230     -1.874264      4.605745
  H      -3.881224     -2.254862      5.887318
  H      -5.504593     -2.970321      5.884310
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670610-WszZ/orca E -7997.070987097057
  N      -3.565923     -3.590846      2.064626
  C      -2.622661     -4.121379      1.094077
  C      -2.211934     -5.501558      1.586146
  N      -3.308422     -6.061554      2.424644
  C      -4.459565     -6.498103      1.562985
  C      -5.752789     -6.531653      2.377787
  N      -5.790141     -5.348891      3.222528
  Mo     -4.120105     -4.417901      3.772675
  N      -3.317701     -5.747689      4.964522
  C      -2.273551     -6.676619      4.543646
  C      -2.785095     -7.221767      3.214881
  H      -2.165300     -7.485742      5.280372
  H      -1.297712     -6.177032      4.427673
  H      -3.606615     -7.922692      3.406284
  H      -2.001236     -7.739273      2.641492
  H      -6.612736     -6.534405      1.688920
  H      -5.810908     -7.443639      3.000588
  H      -4.569663     -5.778172      0.743157
  H      -4.234699     -7.485519      1.130645
  H      -1.734114     -3.478841      0.993694
  H      -3.109475     -4.162258      0.103898
  H      -1.319853     -5.424191      2.222666
  H      -1.992234     -6.181244      0.748394
  C      -3.995537     -2.250479      1.989600
  C      -3.077590     -1.186488      1.819672
  C      -3.477164      0.137765      1.926277
  C      -4.794714      0.409245      2.278648
  F      -5.167610      1.692026      2.459394
  C      -5.747166     -0.604040      2.426995
  C      -7.118445     -0.345735      2.949312
  O      -8.050853     -1.103438      2.753887
  C      -7.363773      0.902954      3.853766
  O      -8.269451      1.652761      3.586519
  C      -6.426011      1.141993      5.068689
  O      -5.496597      0.431831      5.383479
  Cl     -6.789651      2.636588      5.899701
  C      -5.350639     -1.932527      2.183177
  C      -6.966361     -4.876109      3.835121
  C      -8.270783     -5.396600      3.890889
  C      -9.198136     -4.706528      4.689993
  C      -8.861928     -3.576020      5.450682
  F      -9.803585     -3.058672      6.257693
  C      -7.563236     -3.018959      5.429280
  C      -7.175672     -1.751679      6.300769
  O      -7.980702     -0.826473      6.250412
  C      -5.845482     -1.523579      7.080437
  O      -4.874462     -2.408353      7.030199
  C      -5.654597     -0.291999      7.836131
  O      -6.484299      0.478885      8.218030
  Cl     -3.896266     -0.055834      8.294949
  C      -6.734359     -3.711021      4.537290
  C      -3.670120     -5.595111      6.321980
  C      -2.667521     -5.377375      7.300197
  C      -2.994159     -5.121285      8.621287
  C      -4.339556     -5.061134      8.979803
  F      -4.644996     -4.769413     10.257017
  C      -5.362961     -5.314619      8.061712
  C      -6.797874     -5.219210      8.409834
  O      -7.693359     -5.499935      7.625083
  C      -7.275692     -4.674289      9.779184
  O      -7.690782     -5.405967     10.643207
  C      -7.273770     -3.125248      9.927468
  O      -6.424111     -2.418931      9.457549
  Cl     -8.642405     -2.527529     10.851902
  C      -5.008796     -5.619271      6.730775
  H      -2.029870     -1.402778      1.605902
  H      -2.773833      0.958713      1.784277
  H      -6.124890     -2.699604      2.137267
  H      -8.573781     -6.302290      3.363627
  H     -10.221235     -5.075787      4.773024
  H      -5.713769     -3.274588      4.395086
  H      -1.616477     -5.409338      7.007104
  H      -2.227011     -4.944853      9.375594
  H      -5.806857     -5.900900      6.043139
  N      -4.636099     -2.711898      5.130759
  H      -4.944553     -1.871435      4.606774
  H      -3.884515     -2.249871      5.880375
  H      -5.464463     -2.953511      5.880118
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670610-WszZ/orca E -7997.098600561902
  N      -3.563422     -3.592294      2.057767
  C      -2.622249     -4.127131      1.087772
  C      -2.215470     -5.507933      1.579665
  N      -3.312013     -6.066646      2.418737
  C      -4.467311     -6.500011      1.561183
  C      -5.758186     -6.530064      2.378911
  N      -5.796325     -5.346829      3.222842
  Mo     -4.118753     -4.420061      3.767286
  N      -3.314864     -5.747075      4.962479
  C      -2.273536     -6.677100      4.537666
  C      -2.789000     -7.224715      3.212071
  H      -2.163643     -7.485175      5.275473
  H      -1.297063     -6.179412      4.418837
  H      -3.612096     -7.923066      3.406228
  H      -2.007762     -7.745370      2.637958
  H      -6.619164     -6.532860      1.691094
  H      -5.816863     -7.442406      3.001246
  H      -4.575497     -5.779016      0.741986
  H      -4.246792     -7.488112      1.128135
  H      -1.731712     -3.487389      0.986354
  H      -3.109112     -4.167144      0.097472
  H      -1.323424     -5.433183      2.216625
  H      -1.996599     -6.189085      0.742871
  C      -3.989123     -2.250246      1.979184
  C      -3.065679     -1.191024      1.810346
  C      -3.461333      0.134514      1.918998
  C      -4.778828      0.409369      2.271753
  F      -5.147455      1.693222      2.455217
  C      -5.735036     -0.600442      2.419923
  C      -7.105705     -0.339738      2.941424
  O      -8.040063     -1.094994      2.745595
  C      -7.353349      0.912161      3.840262
  O      -8.256745      1.663127      3.568762
  C      -6.418655      1.149580      5.057793
  O      -5.497947      0.430239      5.376070
  Cl     -6.779682      2.644273      5.889102
  C      -5.342284     -1.929205      2.174801
  C      -6.976231     -4.877113      3.834329
  C      -8.280560     -5.397209      3.892664
  C      -9.203761     -4.705167      4.695057
  C      -8.864715     -3.576333      5.456933
  F      -9.805231     -3.061691      6.267280
  C      -7.565355     -3.019453      5.432258
  C      -7.182197     -1.757355      6.310717
  O      -7.990977     -0.837562      6.262883
  C      -5.850181     -1.527444      7.107090
  O      -4.884876     -2.384026      7.080699
  C      -5.691773     -0.275297      7.856543
  O      -6.541203      0.482251      8.218327
  Cl     -3.945965     -0.003581      8.337772
  C      -6.744944     -3.710458      4.535529
  C      -3.663109     -5.593975      6.322142
  C      -2.656990     -5.372123      7.295376
  C      -2.981613     -5.114147      8.617200
  C      -4.326621     -5.056415      8.979152
  F      -4.630498     -4.764587     10.256794
  C      -5.352285     -5.312517      8.064138
  C      -6.786486     -5.222359      8.414175
  O      -7.682156     -5.510991      7.632012
  C      -7.273227     -4.687457      9.783338
  O      -7.681025     -5.432070     10.640141
  C      -7.296322     -3.140996      9.946406
  O      -6.456412     -2.416817      9.487480
  Cl     -8.674359     -2.576016     10.879597
  C      -5.000166     -5.617874      6.733787
  H      -2.018731     -1.411882      1.598090
  H      -2.755422      0.953462      1.778899
  H      -6.117291     -2.695999      2.134430
  H      -8.586480     -6.302989      3.367763
  H     -10.226929     -5.073293      4.782137
  H      -5.731452     -3.282386      4.387782
  H      -1.607077     -5.401836      6.998454
  H      -2.213258     -4.934946      9.369509
  H      -5.798927     -5.899165      6.046665
  N      -4.618009     -2.707523      5.128554
  H      -4.924599     -1.868167      4.604319
  H      -3.890600     -2.248108      5.864046
  H      -5.420201     -2.936057      5.866975
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670610-WszZ/orca E -7997.122261159962
  N      -3.560169     -3.592427      2.051822
  C      -2.621940     -4.132363      1.082026
  C      -2.220210     -5.514272      1.574015
  N      -3.317008     -6.070835      2.414004
  C      -4.477043     -6.500274      1.561224
  C      -5.765158     -6.526132      2.382535
  N      -5.802258     -5.342113      3.225320
  Mo     -4.116230     -4.421054      3.762302
  N      -3.311505     -5.745161      4.961369
  C      -2.274108     -6.677327      4.532697
  C      -2.794881     -7.226967      3.210467
  H      -2.162726     -7.484529      5.271381
  H      -1.296575     -6.182496      4.410516
  H      -3.620129     -7.921826      3.408019
  H      -2.017072     -7.751758      2.635506
  H      -6.627506     -6.528970      1.696252
  H      -5.824620     -7.438585      3.004699
  H      -4.583361     -5.778297      0.742610
  H      -4.261868     -7.489227      1.127449
  H      -1.728793     -3.496408      0.979074
  H      -3.109105     -4.171217      0.091761
  H      -1.327975     -5.442779      2.211129
  H      -2.002857     -6.197101      0.738209
  C      -3.980907     -2.248991      1.969277
  C      -3.052233     -1.194282      1.801346
  C      -3.444406      0.132333      1.912070
  C      -4.761778      0.410723      2.263919
  F      -5.126337      1.695811      2.448770
  C      -5.721856     -0.595530      2.410863
  C      -7.093281     -0.331957      2.926974
  O      -8.029342     -1.084471      2.727994
  C      -7.343395      0.923616      3.818491
  O      -8.241359      1.678688      3.540453
  C      -6.415737      1.153440      5.041868
  O      -5.509369      0.419019      5.366815
  Cl     -6.770008      2.647363      5.875890
  C      -5.332483     -1.925099      2.166217
  C      -6.984691     -4.875295      3.836054
  C      -8.288640     -5.395480      3.898065
  C      -9.208885     -4.703098      4.703484
  C      -8.868392     -3.575611      5.465697
  F      -9.807874     -3.063683      6.279403
  C      -7.568967     -3.017813      5.437096
  C      -7.191608     -1.762059      6.319369
  O      -8.003352     -0.846988      6.276625
  C      -5.855959     -1.532077      7.131489
  O      -4.893405     -2.362521      7.126083
  C      -5.729941     -0.260639      7.877588
  O      -6.597487      0.482274      8.222882
  Cl     -3.997456      0.043590      8.376504
  C      -6.754219     -3.706614      4.536406
  C      -3.654653     -5.591700      6.322860
  C      -2.645601     -5.366803      7.291930
  C      -2.969184     -5.107542      8.614424
  C      -4.313739     -5.052285      8.979321
  F      -4.616683     -4.761489     10.257608
  C      -5.341242     -5.310301      8.066607
  C      -6.774909     -5.227377      8.417927
  O      -7.670229     -5.523858      7.637819
  C      -7.269119     -4.705837      9.788252
  O      -7.666877     -5.463879     10.638350
  C      -7.318809     -3.162770      9.965031
  O      -6.490963     -2.420270      9.514138
  Cl     -8.703672     -2.631143     10.908648
  C      -4.990431     -5.614963      6.736604
  H      -2.005975     -1.419294      1.591081
  H      -2.736167      0.949492      1.774197
  H      -6.108107     -2.691661      2.131178
  H      -8.596510     -6.301766      3.375740
  H     -10.231529     -5.071534      4.794537
  H      -5.748274     -3.287605      4.382379
  H      -1.596645     -5.394362      6.992103
  H      -2.200127     -4.926261      9.365360
  H      -5.789570     -5.895165      6.049400
  N      -4.597443     -2.701988      5.125911
  H      -4.902221     -1.863643      4.601209
  H      -3.894145     -2.249244      5.842938
  H      -5.371666     -2.918195      5.849695
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670610-WszZ/orca E -7997.141880749668
  N      -3.555988     -3.591727      2.045630
  C      -2.621681     -4.138193      1.075859
  C      -2.226109     -5.521534      1.568689
  N      -3.323356     -6.074888      2.410078
  C      -4.488522     -6.500037      1.562743
  C      -5.773409     -6.520975      2.388274
  N      -5.807956     -5.335570      3.229206
  Mo     -4.112568     -4.421228      3.756800
  N      -3.307557     -5.741903      4.961005
  C      -2.275199     -6.677390      4.528559
  C      -2.802658     -7.229024      3.210094
  H      -2.162379     -7.483737      5.268081
  H      -1.296209     -6.186411      4.402267
  H      -3.630604     -7.919405      3.411958
  H      -2.029113     -7.759146      2.634322
  H      -6.637440     -6.524298      1.703969
  H      -5.833669     -7.433103      3.010869
  H      -4.593112     -5.777384      0.744467
  H      -4.279508     -7.490081      1.128473
  H      -1.725188     -3.507229      0.970667
  H      -3.109410     -4.175891      0.085779
  H      -1.333478     -5.453710      2.205667
  H      -2.010899     -6.206497      0.734105
  C      -3.970626     -2.247028      1.958657
  C      -3.037201     -1.196701      1.790406
  C      -3.426191      0.131015      1.903437
  C      -4.742954      0.413254      2.255726
  F      -5.103023      1.699783      2.442485
  C      -5.706645     -0.589519      2.402882
  C      -7.078658     -0.323865      2.914908
  O      -8.015371     -1.075515      2.714969
  C      -7.332164      0.936243      3.797372
  O      -8.226083      1.693832      3.513408
  C      -6.411284      1.160886      5.025222
  O      -5.518351      0.413169      5.356929
  Cl     -6.759063      2.654045      5.860783
  C      -5.320533     -1.919924      2.158556
  C      -6.992001     -4.871614      3.839432
  C      -8.294921     -5.393443      3.906395
  C      -9.213950     -4.702825      4.714336
  C      -8.873999     -3.575757      5.475586
  F      -9.812711     -3.066788      6.292569
  C      -7.575381     -3.015143      5.442155
  C      -7.205719     -1.766225      6.324381
  O      -8.019935     -0.855574      6.289373
  C      -5.865717     -1.536078      7.151884
  O      -4.902156     -2.342183      7.166261
  C      -5.771330     -0.246964      7.896967
  O      -6.655486      0.480730      8.228590
  Cl     -4.052204      0.088020      8.407744
  C      -6.763118     -3.700207      4.538703
  C      -3.644744     -5.587982      6.323893
  C      -2.633614     -5.360724      7.289803
  C      -2.957267     -5.100495      8.612772
  C      -4.301410     -5.047921      8.979847
  F      -4.604209     -4.758973     10.258888
  C      -5.330102     -5.307585      8.068585
  C      -6.763431     -5.234252      8.420514
  O      -7.657768     -5.538907      7.642007
  C      -7.263867     -4.729199      9.793221
  O      -7.647943     -5.500995     10.637501
  C      -7.343137     -3.190218      9.981922
  O      -6.530752     -2.428587      9.535111
  Cl     -8.732300     -2.693181     10.937957
  C      -4.979644     -5.610364      6.738822
  H      -1.991782     -1.425594      1.581299
  H      -2.715952      0.946514      1.767035
  H      -6.096633     -2.686343      2.130683
  H      -8.603032     -6.301105      3.387119
  H     -10.235204     -5.073762      4.809398
  H      -5.764612     -3.290376      4.377425
  H      -1.585354     -5.386061      6.988129
  H      -2.188114     -4.917467      9.363012
  H      -5.778699     -5.888901      6.050842
  N      -4.574721     -2.694687      5.120796
  H      -4.877845     -1.857891      4.594630
  H      -3.893020     -2.250191      5.818509
  H      -5.323014     -2.899929      5.829939
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670610-WszZ/orca E -7997.157891461705
  N      -3.550561     -3.589757      2.038949
  C      -2.621351     -4.144607      1.069120
  C      -2.233506     -5.529820      1.563472
  N      -3.331557     -6.078775      2.406720
  C      -4.502389     -6.498964      1.565552
  C      -5.783446     -6.514075      2.396209
  N      -5.813699     -5.326694      3.234637
  Mo     -4.107695     -4.420389      3.750598
  N      -3.302990     -5.737137      4.961363
  C      -2.277167     -6.677488      4.524837
  C      -2.813035     -7.230987      3.210665
  H      -2.163008     -7.483066      5.265108
  H      -1.296243     -6.191644      4.393420
  H      -3.644381     -7.915640      3.417932
  H      -2.044863     -7.767918      2.634038
  H      -6.649614     -6.518221      1.714494
  H      -5.844470     -7.425435      3.019869
  H      -4.605414     -5.775838      0.747452
  H      -4.300575     -7.490315      1.130854
  H      -1.720551     -3.520178      0.960982
  H      -3.109917     -4.181021      0.079374
  H      -1.340269     -5.466330      2.200049
  H      -2.021190     -6.217332      0.730269
  C      -3.957787     -2.243756      1.946929
  C      -3.019902     -1.197721      1.777798
  C      -3.405526      0.131130      1.893398
  C      -4.721411      0.417596      2.245842
  F      -5.076840      1.705726      2.434278
  C      -5.688842     -0.581563      2.392803
  C      -7.062139     -0.313388      2.898164
  O      -7.999188     -1.064507      2.696920
  C      -7.319433      0.951937      3.770014
  O      -8.207783      1.713133      3.478768
  C      -6.408542      1.168589      5.005071
  O      -5.532865      0.404781      5.345952
  Cl     -6.748510      2.660409      5.843200
  C      -5.306031     -1.913046      2.149885
  C      -6.998327     -4.865429      3.845054
  C      -8.299349     -5.390932      3.918630
  C      -9.218717     -4.704432      4.728966
  C      -8.881090     -3.576767      5.487897
  F      -9.818934     -3.071152      6.308452
  C      -7.584254     -3.011275      5.448366
  C      -7.223798     -1.769481      6.326920
  O      -8.040225     -0.862927      6.302093
  C      -5.879521     -1.538879      7.169634
  O      -4.911617     -2.322272      7.202742
  C      -5.815592     -0.234947      7.917256
  O      -6.715002      0.476760      8.238897
  Cl     -4.109561      0.128891      8.435239
  C      -6.771725     -3.690812      4.543072
  C      -3.633249     -5.582629      6.325426
  C      -2.620856     -5.353778      7.289150
  C      -2.945394     -5.093015      8.612460
  C      -4.289150     -5.043495      8.981129
  F      -4.592331     -4.757325     10.261085
  C      -5.318477     -5.304483      8.070606
  C      -6.751560     -5.243558      8.422973
  O      -7.644445     -5.556436      7.645711
  C      -7.256760     -4.759124      9.799768
  O      -7.622347     -5.545677     10.638808
  C      -7.369970     -3.225096      9.999578
  O      -6.577603     -2.442665      9.552761
  Cl     -8.760467     -2.765720     10.971606
  C      -4.967643     -5.603888      6.740859
  H      -1.975305     -1.430405      1.569905
  H      -2.693229      0.944936      1.758563
  H      -6.082623     -2.679260      2.130055
  H      -8.605895     -6.300909      3.402887
  H     -10.237610     -5.080273      4.828407
  H      -5.779749     -3.289882      4.373219
  H      -1.573035     -5.376792      6.986518
  H      -2.176588     -4.908608      9.362551
  H      -5.766269     -5.880039      6.051466
  N      -4.548961     -2.684996      5.112887
  H      -4.850438     -1.850420      4.584112
  H      -3.883017     -2.247996      5.794783
  H      -5.277584     -2.881411      5.811857
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670610-WszZ/orca E -7997.171418083673
  N      -3.544123     -3.586779      2.031521
  C      -2.620901     -4.151831      1.061797
  C      -2.242017     -5.539103      1.558434
  N      -3.341253     -6.082681      2.403803
  C      -4.517832     -6.497657      1.569081
  C      -5.794682     -6.506331      2.405427
  N      -5.819593     -5.316388      3.240718
  Mo     -4.102209     -4.418841      3.743430
  N      -3.298316     -5.730998      4.962377
  C      -2.280192     -6.677534      4.521585
  C      -2.825583     -7.232952      3.212152
  H      -2.164834     -7.482362      5.262617
  H      -1.296989     -6.197855      4.384204
  H      -3.660850     -7.910868      3.425716
  H      -2.063602     -7.777936      2.634834
  H      -6.663277     -6.511795      1.726691
  H      -5.856292     -7.416479      3.030831
  H      -4.619484     -5.774297      0.750950
  H      -4.323738     -7.490465      1.134095
  H      -1.714995     -3.535253      0.950177
  H      -3.110432     -4.187041      0.072446
  H      -1.348095     -5.480297      2.194511
  H      -2.033015     -6.229532      0.726796
  C      -3.942789     -2.239292      1.933736
  C      -3.000650     -1.197612      1.763047
  C      -3.382389      0.132575      1.881387
  C      -4.697049      0.423914      2.234410
  F      -5.047247      1.713815      2.424929
  C      -5.668447     -0.571414      2.381449
  C      -7.043139     -0.300488      2.879875
  O      -7.980132     -1.051927      2.678587
  C      -7.304895      0.970495      3.740249
  O      -8.187830      1.734815      3.441561
  C      -6.405655      1.179182      4.983852
  O      -5.547992      0.399722      5.334537
  Cl     -6.738452      2.669509      5.824374
  C      -5.289233     -1.904072      2.140226
  C      -7.004165     -4.857791      3.851845
  C      -8.302125     -5.389612      3.933319
  C      -9.223583     -4.709534      4.745790
  C      -8.890375     -3.579932      5.501119
  F      -9.827463     -3.078273      6.325327
  C      -7.596435     -3.007159      5.454576
  C      -7.246345     -1.771934      6.326560
  O      -8.064763     -0.869099      6.313743
  C      -5.898570     -1.540196      7.183827
  O      -4.923959     -2.302433      7.234532
  C      -5.862530     -0.225019      7.937308
  O      -6.775527      0.470576      8.252895
  Cl     -4.168442      0.165717      8.457824
  C      -6.781022     -3.679513      4.548430
  C      -3.620957     -5.575920      6.327512
  C      -2.608061     -5.345992      7.289918
  C      -2.933907     -5.085118      8.613503
  C      -4.277264     -5.039159      8.983382
  F      -4.581057     -4.756253     10.264354
  C      -5.306795     -5.301395      8.073110
  C      -6.739608     -5.255060      8.426146
  O      -7.630931     -5.575480      7.649867
  C      -7.247710     -4.794075      9.808419
  O      -7.590479     -5.595509     10.643088
  C      -7.397679     -3.265757     10.018084
  O      -6.629176     -2.462153      9.566995
  Cl     -8.785730     -2.845233     11.009849
  C      -4.955124     -5.596160      6.743115
  H      -1.956907     -1.434247      1.556102
  H      -2.667732      0.944443      1.747940
  H      -6.066485     -2.669841      2.129572
  H      -8.604908     -6.302951      3.421491
  H     -10.239093     -5.092840      4.849851
  H      -5.793947     -3.286432      4.368973
  H      -1.560439     -5.366467      6.986964
  H      -2.165675     -4.899459      9.363770
  H      -5.753095     -5.869429      6.051880
  N      -4.521366     -2.672983      5.101308
  H      -4.821278     -1.841369      4.568719
  H      -3.863479     -2.240860      5.773373
  H      -5.238568     -2.862959      5.796540
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670610-WszZ/orca E -7997.183449654364
  N      -3.537134     -3.582757      2.023714
  C      -2.620138     -4.159236      1.054538
  C      -2.250950     -5.548556      1.553970
  N      -3.351802     -6.086323      2.401332
  C      -4.533731     -6.496183      1.572683
  C      -5.806404     -6.498334      2.414749
  N      -5.825792     -5.305496      3.246652
  Mo     -4.096861     -4.416878      3.735622
  N      -3.294269     -5.724083      4.964158
  C      -2.284404     -6.677571      4.518935
  C      -2.839538     -7.234796      3.214311
  H      -2.168088     -7.481785      5.260663
  H      -1.298743     -6.204635      4.375258
  H      -3.678963     -7.905489      3.434455
  H      -2.084051     -7.788423      2.636529
  H      -6.677464     -6.505450      1.739025
  H      -5.868401     -7.407026      3.042323
  H      -4.634180     -5.772725      0.754394
  H      -4.347223     -7.490461      1.137468
  H      -1.708650     -3.551297      0.939368
  H      -3.110484     -4.193407      0.065488
  H      -1.356448     -5.494509      2.189703
  H      -2.045253     -6.242004      0.723937
  C      -3.926440     -2.233602      1.919335
  C      -2.980158     -1.196281      1.746900
  C      -3.357198      0.135499      1.867740
  C      -4.670424      0.432414      2.220866
  F      -5.014946      1.724240      2.413331
  C      -5.646222     -0.558748      2.367430
  C      -7.022444     -0.283901      2.857749
  O      -7.959779     -1.035219      2.656280
  C      -7.288485      0.992517      3.707260
  O      -8.164796      1.760885      3.400606
  C      -6.403657      1.191127      4.962339
  O      -5.565872      0.395360      5.323688
  Cl     -6.729915      2.679540      5.806123
  C      -5.271097     -1.892885      2.128553
  C      -7.010078     -4.849667      3.858716
  C      -8.303761     -5.390451      3.948583
  C      -9.229080     -4.718656      4.762731
  C      -8.902433     -3.585834      5.513599
  F      -9.839157     -3.088801      6.341234
  C      -7.612438     -3.003585      5.460049
  C      -7.273610     -1.773953      6.324417
  O      -8.093676     -0.874301      6.324126
  C      -5.923723     -1.540088      7.195238
  O      -4.940736     -2.283412      7.261692
  C      -5.911652     -0.217800      7.957601
  O      -6.836219      0.462088      8.271428
  Cl     -4.227559      0.196523      8.477606
  C      -6.791906     -3.667585      4.553942
  C      -3.608888     -5.568965      6.330467
  C      -2.595892     -5.338639      7.292150
  C      -2.922645     -5.078310      8.616175
  C      -4.265436     -5.036181      8.987408
  F      -4.569349     -4.756704     10.269577
  C      -5.295213     -5.299257      8.077299
  C      -6.727566     -5.267903      8.431901
  O      -7.617974     -5.593681      7.656508
  C      -7.236087     -4.831342      9.820756
  O      -7.554003     -5.646713     10.651790
  C      -7.421596     -3.309056     10.039394
  O      -6.678081     -2.486185      9.580856
  Cl     -8.802843     -2.924776     11.053962
  C      -4.942928     -5.588446      6.746608
  H      -1.937182     -1.437165      1.541127
  H      -2.639588      0.945037      1.735799
  H      -6.049393     -2.657762      2.126966
  H      -8.600588     -6.307994      3.440660
  H     -10.240369     -5.111626      4.871218
  H      -5.807670     -3.280643      4.364550
  H      -1.548314     -5.356523      6.988997
  H      -2.154735     -4.891690      9.366570
  H      -5.740383     -5.858380      6.053499
  N      -4.493430     -2.659125      5.086910
  H      -4.791787     -1.830662      4.549777
  H      -3.836075     -2.229461      5.754430
  H      -5.206511     -2.844763      5.783538
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670610-WszZ/orca E -7997.194354131118
  N      -3.530163     -3.577875      2.015648
  C      -2.619245     -4.166548      1.047547
  C      -2.259873     -5.557732      1.550172
  N      -3.362667     -6.089714      2.399250
  C      -4.549206     -6.494949      1.575853
  C      -5.817999     -6.490945      2.423276
  N      -5.832357     -5.295061      3.251773
  Mo     -4.092274     -4.414939      3.727319
  N      -3.291263     -5.716859      4.966756
  C      -2.289716     -6.677605      4.516989
  C      -2.854148     -7.236542      3.216991
  H      -2.172676     -7.481320      5.259369
  H      -1.301593     -6.211564      4.366993
  H      -3.697707     -7.899962      3.443603
  H      -2.105066     -7.798890      2.639021
  H      -6.691395     -6.499988      1.750382
  H      -5.880057     -7.398054      3.053291
  H      -4.648680     -5.771455      0.757355
  H      -4.369577     -7.490584      1.140431
  H      -1.702031     -3.567552      0.928952
  H      -3.110191     -4.199989      0.058667
  H      -1.364972     -5.508183      2.185812
  H      -2.057169     -6.254140      0.721725
  C      -3.909595     -2.226870      1.903912
  C      -2.959159     -1.193969      1.729639
  C      -3.330427      0.139748      1.852592
  C      -4.642027      0.443043      2.205525
  F      -4.980322      1.736902      2.400034
  C      -5.622696     -0.543565      2.351280
  C      -7.000206     -0.263473      2.833360
  O      -7.938523     -1.014053      2.632146
  C      -7.270285      1.018159      3.672901
  O      -8.139276      1.790903      3.357937
  C      -6.402080      1.206083      4.941812
  O      -5.584541      0.394965      5.314127
  Cl     -6.723477      2.692777      5.788574
  C      -5.252384     -1.879447      2.115024
  C      -7.016355     -4.842139      3.864926
  C      -8.304545     -5.394417      3.963166
  C      -9.235142     -4.732274      4.778617
  C      -8.916925     -3.595085      5.524479
  F      -9.853791     -3.103411      6.355234
  C      -7.631889     -3.001404      5.464327
  C      -7.304780     -1.775774      6.321569
  O      -8.126322     -0.878952      6.333565
  C      -5.954558     -1.538698      7.204011
  O      -4.962800     -2.265780      7.283196
  C      -5.961493     -0.213752      7.977636
  O      -6.895502      0.451161      8.293962
  Cl     -4.284621      0.221228      8.493975
  C      -6.804640     -3.656294      4.558871
  C      -3.597673     -5.562503      6.334452
  C      -2.584703     -5.332307      7.295722
  C      -2.911416     -5.073168      8.620484
  C      -4.253437     -5.035030      8.993553
  F      -4.556553     -4.758833     10.277101
  C      -5.283779     -5.298537      8.083833
  C      -6.715472     -5.281459      8.441092
  O      -7.605807     -5.609972      7.666474
  C      -7.222577     -4.868901      9.837111
  O      -7.515154     -5.696785     10.665048
  C      -7.441369     -3.352641     10.064021
  O      -6.722985     -2.512891      9.595748
  Cl     -8.812515     -3.001107     11.103021
  C      -4.931506     -5.581658      6.752001
  H      -1.916914     -1.439556      1.525138
  H      -2.609093      0.946379      1.722169
  H      -6.032254     -2.642819      2.122079
  H      -8.593458     -6.316756      3.458949
  H     -10.241512     -5.136627      4.891268
  H      -5.821484     -3.273372      4.359700
  H      -1.537112     -5.347576      6.992106
  H      -2.143285     -4.885816      9.370640
  H      -5.728821     -5.847974      6.057301
  N      -4.466324     -2.643723      5.070217
  H      -4.763097     -1.818156      4.528350
  H      -3.803810     -2.215696      5.735547
  H      -5.180458     -2.826586      5.770637
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670610-WszZ/orca E -7997.204210951738
  N      -3.523512     -3.572130      2.007698
  C      -2.618514     -4.173422      1.041076
  C      -2.268825     -5.566308      1.547146
  N      -3.373795     -6.092749      2.397613
  C      -4.564176     -6.493813      1.578525
  C      -5.829438     -6.484215      2.430818
  N      -5.839294     -5.285373      3.256083
  Mo     -4.088755     -4.413213      3.718860
  N      -3.289353     -5.709469      4.970222
  C      -2.296115     -6.677596      4.515796
  C      -2.869276     -7.238095      3.220155
  H      -2.178572     -7.480884      5.258792
  H      -1.305610     -6.218439      4.359560
  H      -3.716878     -7.894305      3.452946
  H      -2.126443     -7.809035      2.642242
  H      -6.705023     -6.495232      1.760587
  H      -5.891215     -7.389714      3.063350
  H      -4.662870     -5.770153      0.759950
  H      -4.390601     -7.490559      1.142753
  H      -1.695609     -3.583472      0.919197
  H      -3.109922     -4.206391      0.052300
  H      -1.373716     -5.520952      2.182931
  H      -2.068768     -6.265487      0.720212
  C      -3.892708     -2.219193      1.888032
  C      -2.937978     -1.190786      1.712141
  C      -3.302396      0.145135      1.836777
  C      -4.612352      0.455430      2.188720
  F      -4.944153      1.751313      2.385203
  C      -5.598304     -0.526297      2.332795
  C      -6.976900     -0.239474      2.805623
  O      -7.917053     -0.988275      2.604721
  C      -7.250277      1.047171      3.636025
  O      -8.110461      1.825304      3.311990
  C      -6.401616      1.222664      4.921491
  O      -5.605758      0.396249      5.305338
  Cl     -6.719677      2.707803      5.771226
  C      -5.233518     -1.864161      2.099726
  C      -7.022875     -4.835329      3.870758
  C      -8.304580     -5.401022      3.977221
  C      -9.240993     -4.749291      4.793974
  C      -8.932277     -3.607005      5.534493
  F      -9.869654     -3.121254      6.368187
  C      -7.653076     -3.000615      5.467990
  C      -7.337771     -1.777096      6.319315
  O      -8.161167     -0.883316      6.342447
  C      -5.989242     -1.536468      7.210728
  O      -4.989977     -2.250109      7.298422
  C      -6.011042     -0.213092      7.997533
  O      -6.952912      0.436854      8.320334
  Cl     -4.339008      0.240743      8.508120
  C      -6.818398     -3.645953      4.563406
  C      -3.587480     -5.556674      6.339506
  C      -2.574374     -5.326969      7.300331
  C      -2.899942     -5.069606      8.626143
  C      -4.241044     -5.035634      9.001640
  F      -4.542512     -4.762451     10.286664
  C      -5.272320     -5.299252      8.092656
  C      -6.703108     -5.295422      8.453447
  O      -7.594132     -5.624026      7.679394
  C      -7.207799     -4.906202      9.856732
  O      -7.475098     -5.745361     10.681747
  C      -7.458000     -3.396042     10.091663
  O      -6.765006     -2.541238      9.612261
  Cl     -8.816446     -3.074855     11.156370
  C      -4.920858     -5.575997      6.759400
  H      -1.896449     -1.441517      1.509255
  H      -2.576568      0.948217      1.708142
  H      -6.015486     -2.625422      2.114531
  H      -8.584325     -6.328334      3.476468
  H     -10.241945     -5.165909      4.910797
  H      -5.835562     -3.265075      4.354873
  H      -1.526843     -5.339588      6.995749
  H      -2.131007     -4.881657      9.375530
  H      -5.718493     -5.838473      6.063522
  N      -4.440376     -2.626929      5.052202
  H      -4.735487     -1.803685      4.506104
  H      -3.769651     -2.201824      5.714739
  H      -5.158242     -2.807908      5.755916
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670610-WszZ/orca E -7997.213176404797
  N      -3.517373     -3.565610      2.000381
  C      -2.618303     -4.179619      1.035400
  C      -2.278075     -5.574101      1.544956
  N      -3.385329     -6.095324      2.396479
  C      -4.578907     -6.492465      1.580861
  C      -5.840926     -6.477938      2.437539
  N      -5.846545     -5.276446      3.259894
  Mo     -4.086435     -4.411836      3.710638
  N      -3.288444     -5.701988      4.974459
  C      -2.303562     -6.677497      4.515277
  C      -2.884989     -7.239315      3.223735
  H      -2.185663     -7.480419      5.258806
  H      -1.310800     -6.225136      4.352916
  H      -3.736541     -7.888388      3.462341
  H      -2.148277     -7.818626      2.646063
  H      -6.718588     -6.490753      1.769890
  H      -5.902150     -7.381904      3.072462
  H      -4.676940     -5.768310      0.762525
  H      -4.410672     -7.489986      1.144427
  H      -1.689836     -3.598748      0.910316
  H      -3.110166     -4.212227      0.046744
  H      -1.382915     -5.532726      2.181047
  H      -2.080411     -6.275776      0.719409
  C      -3.875926     -2.210763      1.872492
  C      -2.916466     -1.187180      1.695476
  C      -3.273025      0.151155      1.821400
  C      -4.581466      0.469086      2.171228
  F      -4.906486      1.766980      2.369489
  C      -5.573189     -0.507371      2.312468
  C      -6.952817     -0.212556      2.774355
  O      -7.895542     -0.958509      2.573364
  C      -7.228777      1.079055      3.595857
  O      -8.078111      1.863999      3.261619
  C      -6.402974      1.239951      4.900183
  O      -5.630883      0.397808      5.296209
  Cl     -6.718352      2.724006      5.752443
  C      -5.214597     -1.847378      2.083312
  C      -7.029414     -4.829160      3.876762
  C      -8.303954     -5.409387      3.991271
  C      -9.246008     -4.768355      4.809574
  C      -8.947171     -3.620653      5.544538
  F      -9.885355     -3.141126      6.380995
  C      -7.674480     -3.001003      5.471671
  C      -7.371121     -1.777817      6.317953
  O      -8.197426     -0.887927      6.350437
  C      -6.026402     -1.534212      7.215799
  O      -5.021808     -2.236998      7.307649
  C      -6.060772     -0.215426      8.016959
  O      -7.009640      0.418837      8.349134
  Cl     -4.392232      0.256958      8.520220
  C      -6.832236     -3.636543      4.568046
  C      -3.578211     -5.551437      6.345417
  C      -2.564529     -5.322443      7.305410
  C      -2.887930     -5.067371      8.632549
  C      -4.227992     -5.037748      9.011092
  F      -4.527180     -4.767382     10.297634
  C      -5.260570     -5.301253      8.103248
  C      -6.690119     -5.309672      8.468184
  O      -7.582550     -5.636149      7.694610
  C      -7.191614     -4.943281      9.878498
  O      -7.433706     -5.792692     10.700614
  C      -7.471962     -3.439567     10.121235
  O      -6.805313     -2.570926      9.629454
  Cl     -8.815374     -3.147348     11.212755
  C      -4.910784     -5.571393      6.768413
  H      -1.875716     -1.443580      1.494692
  H      -2.541968      0.949988      1.695005
  H      -5.999189     -2.605903      2.104844
  H      -8.573978     -6.341492      3.493743
  H     -10.241244     -5.197357      4.930793
  H      -5.850009     -3.256182      4.350752
  H      -1.517258     -5.332354      6.999227
  H      -2.117687     -4.878897      9.380601
  H      -5.709197     -5.829808      6.071815
  N      -4.415674     -2.609219      5.033915
  H      -4.709128     -1.787719      4.484744
  H      -3.735596     -2.189426      5.691798
  H      -5.138002     -2.788629      5.738814
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670610-WszZ/orca E -7997.221454326365
  N      -3.511701     -3.558538      1.994059
  C      -2.618708     -4.185116      1.030661
  C      -2.287721     -5.581126      1.543542
  N      -3.397299     -6.097420      2.395803
  C      -4.593583     -6.490675      1.582969
  C      -5.852591     -6.471852      2.443606
  N      -5.853929     -5.268128      3.263467
  Mo     -4.085192     -4.410876      3.702891
  N      -3.288361     -5.694517      4.979210
  C      -2.311932     -6.677374      4.515228
  C      -2.901298     -7.240189      3.227571
  H      -2.193803     -7.480021      5.259166
  H      -1.317031     -6.231717      4.346899
  H      -3.756732     -7.882180      3.471600
  H      -2.170605     -7.827626      2.650274
  H      -6.732254     -6.486116      1.778512
  H      -5.913141     -7.374447      3.080653
  H      -4.690993     -5.765601      0.765267
  H      -4.430163     -7.488629      1.145471
  H      -1.684840     -3.613338      0.902386
  H      -3.111118     -4.217335      0.042189
  H      -1.392616     -5.543646      2.180026
  H      -2.092324     -6.284990      0.719206
  C      -3.859183     -2.201867      1.857935
  C      -2.894430     -1.183557      1.680435
  C      -3.242423      0.157312      1.807264
  C      -4.549539      0.483465      2.153764
  F      -4.867455      1.783378      2.353464
  C      -5.547517     -0.487313      2.291022
  C      -6.928289     -0.183611      2.740075
  O      -7.874024     -0.925897      2.538216
  C      -7.206319      1.113004      3.552448
  O      -8.042583      1.906228      3.206755
  C      -6.406759      1.257436      4.877245
  O      -5.660730      0.399119      5.286236
  Cl     -6.719727      2.740976      5.731287
  C      -5.195586     -1.829560      2.066497
  C      -7.035716     -4.823451      3.883253
  C      -8.302694     -5.418667      4.005584
  C      -9.250007     -4.788423      4.825655
  C      -8.961181     -3.635244      5.554966
  F      -9.900539     -3.162110      6.393867
  C      -7.695478     -3.002220      5.475761
  C      -7.404658     -1.777995      6.317469
  O      -8.235078     -0.892905      6.357013
  C      -6.065570     -1.532519      7.219457
  O      -5.057635     -2.226820      7.311521
  C      -6.111273     -0.220177      8.035716
  O      -7.066549      0.397371      8.379567
  Cl     -4.445603      0.270600      8.530136
  C      -6.845567     -3.627857      4.573191
  C      -3.569682     -5.546734      6.351834
  C      -2.554838     -5.318660      7.310441
  C      -2.875213     -5.066320      8.639143
  C      -4.214089     -5.041077      9.021351
  F      -4.510477     -4.773422     10.309439
  C      -5.248380     -5.304193      8.115068
  C      -6.676362     -5.323782      8.484560
  O      -7.570896     -5.646301      7.711494
  C      -7.173851     -4.979907      9.901536
  O      -7.391051     -5.838712     10.720633
  C      -7.483220     -3.483118     10.151830
  O      -6.843974     -2.601630      9.646759
  Cl     -8.809373     -3.218683     11.270960
  C      -4.901121     -5.567602      6.778517
  H      -1.854547     -1.446094      1.482293
  H      -2.505565      0.951298      1.683603
  H      -5.983267     -2.584797      2.093775
  H      -8.562824     -6.355212      3.511005
  H     -10.239382     -5.229531      4.951443
  H      -5.864572     -3.246858      4.347799
  H      -1.508070     -5.325874      7.002013
  H      -2.103231     -4.877450      9.385357
  H      -5.700760     -5.821685      6.081664
  N      -4.391946     -2.591123      5.015956
  H      -4.683676     -1.770742      4.464996
  H      -3.701950     -2.179068      5.667548
  H      -5.118595     -2.768872      5.719861
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670610-WszZ/orca E -7997.229165815682
  N      -3.505937     -3.551369      1.988743
  C      -2.619254     -4.190287      1.026739
  C      -2.297329     -5.587766      1.542764
  N      -3.409372     -6.099225      2.395418
  C      -4.607943     -6.488390      1.584665
  C      -5.864260     -6.465590      2.448744
  N      -5.861025     -5.260015      3.266529
  Mo     -4.084555     -4.410346      3.695506
  N      -3.288930     -5.687108      4.984135
  C      -2.321124     -6.677455      4.515549
  C      -2.918106     -7.240942      3.231569
  H      -2.203084     -7.479897      5.259833
  H      -1.324102     -6.238569      4.341528
  H      -3.777477     -7.875780      3.480580
  H      -2.193344     -7.836399      2.654875
  H      -6.745776     -6.480752      1.786064
  H      -5.924379     -7.366979      3.087620
  H      -4.704516     -5.761975      0.767959
  H      -4.449032     -7.486505      1.145739
  H      -1.680158     -3.627603      0.895216
  H      -3.112361     -4.222061      0.038539
  H      -1.402375     -5.554198      2.179723
  H      -2.104157     -6.293582      0.719487
  C      -3.842172     -2.192985      1.844708
  C      -2.872108     -1.179982      1.667057
  C      -3.211990      0.163295      1.794604
  C      -4.518006      0.497490      2.137503
  F      -4.828948      1.799249      2.338709
  C      -5.522069     -0.467775      2.270477
  C      -6.904151     -0.156132      2.706664
  O      -7.852271     -0.895531      2.504070
  C      -7.184964      1.145051      3.509869
  O      -8.007939      1.946365      3.152646
  C      -6.412762      1.273613      4.854455
  O      -5.691967      0.400677      5.275650
  Cl     -6.724184      2.757125      5.709321
  C      -5.176296     -1.811942      2.050505
  C      -7.041410     -4.817560      3.889705
  C      -8.300759     -5.427521      4.019422
  C      -9.253068     -4.807792      4.841014
  C      -8.974299     -3.649115      5.564540
  F      -9.915383     -3.182150      6.405095
  C      -7.715740     -3.003078      5.479447
  C      -7.438374     -1.776695      6.316647
  O      -8.273177     -0.896300      6.359953
  C      -6.106470     -1.531092      7.221027
  O      -5.096823     -2.219288      7.310054
  C      -6.162095     -0.226475      8.053279
  O      -7.123070      0.373601      8.410652
  Cl     -4.498906      0.281678      8.537384
  C      -6.857864     -3.619117      4.578336
  C      -3.561884     -5.542363      6.358386
  C      -2.545326     -5.315528      7.315118
  C      -2.862077     -5.066256      8.645545
  C      -4.199626     -5.045099      9.031889
  F      -4.492811     -4.779994     10.321511
  C      -5.236023     -5.307357      8.127511
  C      -6.662228     -5.336571      8.501740
  O      -7.559534     -5.653285      7.729188
  C      -7.155012     -5.014850      9.924957
  O      -7.348213     -5.882323     10.740739
  C      -7.491763     -3.525378     10.182720
  O      -6.880455     -2.632154      9.663947
  Cl     -8.798693     -3.287066     11.329696
  C      -4.891974     -5.564096      6.789123
  H      -1.833095     -1.448419      1.471659
  H      -2.469464      0.952444      1.673824
  H      -5.966993     -2.563905      2.083061
  H      -8.551079     -6.368119      3.527508
  H     -10.236665     -5.260365      4.971220
  H      -5.878524     -3.236799      4.345614
  H      -1.499262     -5.320272      7.003967
  H      -2.088033     -4.877255      9.389590
  H      -5.693246     -5.813473      6.092408
  N      -4.368329     -2.572973      4.998066
  H      -4.657835     -1.753004      4.446207
  H      -3.667873     -2.170833      5.642468
  H      -5.099079     -2.748443      5.699351
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670610-WszZ/orca E -7997.236422943206
  N      -3.499831     -3.544366      1.984502
  C      -2.619709     -4.195335      1.023544
  C      -2.306616     -5.594293      1.542453
  N      -3.421326     -6.100922      2.395215
  C      -4.621902     -6.485708      1.585856
  C      -5.875901     -6.458928      2.452859
  N      -5.867663     -5.251761      3.269016
  Mo     -4.084302     -4.410091      3.688544
  N      -3.289965     -5.679661      4.989026
  C      -2.330943     -6.677821      4.516219
  C      -2.935257     -7.241775      3.235722
  H      -2.213422     -7.480055      5.260894
  H      -1.331769     -6.245865      4.336829
  H      -3.798667     -7.869320      3.489311
  H      -2.216350     -7.845247      2.659927
  H      -6.759086     -6.474314      1.792391
  H      -5.936085     -7.359233      3.093310
  H      -4.717305     -5.757607      0.770433
  H      -4.467359     -7.483789      1.145220
  H      -1.675606     -3.641668      0.888647
  H      -3.113759     -4.226566      0.035749
  H      -1.411881     -5.564701      2.179939
  H      -2.115694     -6.301858      0.720088
  C      -3.824853     -2.184300      1.832992
  C      -2.849693     -1.176472      1.655254
  C      -3.182372      0.168961      1.783190
  C      -4.487445      0.510766      2.122393
  F      -4.791702      1.814173      2.324848
  C      -5.497239     -0.449262      2.251147
  C      -6.880799     -0.130839      2.674930
  O      -7.830552     -0.868365      2.471835
  C      -7.164743      1.174256      3.469395
  O      -7.974345      1.983607      3.100958
  C      -6.420026      1.287225      4.832302
  O      -5.723760      0.400574      5.264506
  Cl     -6.730150      2.770616      5.688204
  C      -5.156857     -1.795093      2.035677
  C      -7.046447     -4.811105      3.895846
  C      -8.298286     -5.435259      4.032312
  C      -9.255615     -4.825740      4.854788
  C      -8.987039     -3.661550      5.572371
  F      -9.930527     -3.200262      6.413465
  C      -7.735626     -3.003030      5.482192
  C      -7.472901     -1.773711      6.314623
  O      -8.311943     -0.897455      6.358307
  C      -6.149589     -1.529946      7.220289
  O      -5.139217     -2.214223      7.303660
  C      -6.213941     -0.234287      8.069665
  O      -7.180188      0.347298      8.441990
  Cl     -4.553322      0.290059      8.542868
  C      -6.869196     -3.609864      4.583283
  C      -3.554726     -5.537981      6.364950
  C      -2.535881     -5.312674      7.319285
  C      -2.848457     -5.066728      8.651564
  C      -4.184514     -5.049285      9.042548
  F      -4.474019     -4.786625     10.333710
  C      -5.223444     -5.310204      8.140471
  C      -6.647722     -5.347653      8.519616
  O      -7.548358     -5.656625      7.747464
  C      -7.135111     -5.047959      9.948782
  O      -7.305471     -5.923665     10.760706
  C      -7.497068     -3.566041     10.214459
  O      -6.913648     -2.662210      9.682147
  Cl     -8.782694     -3.351953     11.389586
  C      -4.883286     -5.560413      6.800111
  H      -1.811501     -1.450299      1.462548
  H      -2.434622      0.953570      1.665166
  H      -5.950316     -2.544005      2.073133
  H      -8.538872     -6.379557      3.542733
  H     -10.233627     -5.289086      4.988943
  H      -5.891614     -3.225752      4.344110
  H      -1.490707     -5.315235      7.004955
  H      -2.072040     -4.877886      9.393151
  H      -5.686622     -5.804789      6.103986
  N      -4.344492     -2.555026      4.980383
  H      -4.631050     -1.734816      4.428244
  H      -3.633079     -2.164595      5.617405
  H      -5.079241     -2.727305      5.678187
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670610-WszZ/orca E -7997.244161420585
  N      -3.493170     -3.536870      1.981137
  C      -2.619421     -4.200157      1.019975
  C      -2.314573     -5.601665      1.540574
  N      -3.432357     -6.104050      2.393954
  C      -4.635599     -6.484754      1.585197
  C      -5.888104     -6.452998      2.455202
  N      -5.874253     -5.243496      3.270941
  Mo     -4.084330     -4.409579      3.682634
  N      -3.291003     -5.672827      4.994353
  C      -2.340353     -6.680115      4.517428
  C      -2.951399     -7.244579      3.239365
  H      -2.224045     -7.482175      5.262532
  H      -1.338912     -6.255287      4.333356
  H      -3.818896     -7.864825      3.497004
  H      -2.238056     -7.855986      2.664948
  H      -6.772826     -6.467805      1.796803
  H      -5.949142     -7.352188      3.097157
  H      -4.729537     -5.754924      0.771070
  H      -4.485576     -7.482792      1.142897
  H      -1.670562     -3.655385      0.881538
  H      -3.114932     -4.230254      0.032842
  H      -1.419880     -5.576281      2.178311
  H      -2.126164     -6.310430      0.718621
  C      -3.806763     -2.174173      1.821695
  C      -2.825982     -1.172040      1.644233
  C      -3.151296      0.175549      1.771936
  C      -4.455390      0.525640      2.106660
  F      -4.752265      1.830808      2.309608
  C      -5.471471     -0.428520      2.230621
  C      -6.856687     -0.102889      2.641370
  O      -7.808104     -0.838006      2.436103
  C      -7.143220      1.205250      3.428402
  O      -7.937390      2.024207      3.048406
  C      -6.429074      1.299911      4.809977
  O      -5.759622      0.398411      5.252853
  Cl     -6.737178      2.782520      5.668310
  C      -5.136832     -1.776187      2.019949
  C      -7.052284     -4.804435      3.901620
  C      -8.296577     -5.442671      4.043772
  C      -9.259725     -4.843726      4.866152
  C      -9.002486     -3.673964      5.577934
  F      -9.949596     -3.218456      6.418154
  C      -7.758507     -3.002756      5.484151
  C      -7.512282     -1.770094      6.311622
  O      -8.355933     -0.898013      6.353218
  C      -6.198722     -1.529130      7.218051
  O      -5.187681     -2.210390      7.294175
  C      -6.271793     -0.243401      8.084945
  O      -7.243557      0.318307      8.472369
  Cl     -4.614712      0.297722      8.547237
  C      -6.882220     -3.600141      4.588668
  C      -3.547514     -5.534908      6.372923
  C      -2.525530     -5.311756      7.324118
  C      -2.832843     -5.069779      8.658534
  C      -4.167049     -5.055538      9.055139
  F      -4.451852     -4.795430     10.348007
  C      -5.209300     -5.314300      8.156121
  C      -6.631366     -5.357836      8.541093
  O      -7.536425     -5.657092      7.769962
  C      -7.111483     -5.079399      9.976240
  O      -7.260359     -5.962734     10.783995
  C      -7.494900     -3.604733     10.250344
  O      -6.938594     -2.691977      9.704332
  Cl     -8.756693     -3.411585     11.454160
  C      -4.874265     -5.558012      6.813490
  H      -1.788660     -1.451541      1.454755
  H      -2.398116      0.955351      1.656821
  H      -5.933536     -2.521522      2.061394
  H      -8.526865     -6.390398      3.556008
  H     -10.232129     -5.317803      5.003233
  H      -5.906414     -3.213124      4.344457
  H      -1.481535     -5.312331      7.005816
  H      -2.053459     -4.881657      9.397148
  H      -5.680449     -5.796846      6.118732
  N      -4.322887     -2.536031      4.964638
  H      -4.606192     -1.715147      4.412642
  H      -3.600585     -2.158242      5.594496
  H      -5.061519     -2.704452      5.658698
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670610-WszZ/orca E -7997.250544349429
  N      -3.487966     -3.532335      1.978763
  C      -2.618736     -4.204984      1.020380
  C      -2.322375     -5.606652      1.545604
  N      -3.445275     -6.104662      2.394432
  C      -4.648629     -6.477169      1.584017
  C      -5.899145     -6.445716      2.455975
  N      -5.880829     -5.237040      3.271926
  Mo     -4.085785     -4.412425      3.674984
  N      -3.292984     -5.665570      4.997960
  C      -2.351818     -6.679974      4.517378
  C      -2.972419     -7.244838      3.244086
  H      -2.235471     -7.481321      5.263303
  H      -1.348706     -6.262036      4.326446
  H      -3.844995     -7.855666      3.507071
  H      -2.266531     -7.865872      2.670693
  H      -6.785222     -6.459641      1.799392
  H      -5.959563     -7.345255      3.097531
  H      -4.740680     -5.742009      0.774424
  H      -4.502225     -7.473129      1.135811
  H      -1.665727     -3.667681      0.880538
  H      -3.113486     -4.235618      0.032840
  H      -1.430324     -5.583765      2.187120
  H      -2.132519     -6.317344      0.725594
  C      -3.792159     -2.168968      1.815483
  C      -2.807266     -1.170837      1.639550
  C      -3.127128      0.178211      1.768141
  C      -4.430683      0.534178      2.098558
  F      -4.722305      1.840450      2.302777
  C      -5.451227     -0.415886      2.218105
  C      -6.837920     -0.085041      2.617087
  O      -7.789820     -0.820614      2.414548
  C      -7.127275      1.228745      3.391754
  O      -7.909997      2.053166      3.000511
  C      -6.435388      1.313980      4.785832
  O      -5.784289      0.403206      5.235755
  Cl     -6.740502      2.798129      5.643008
  C      -5.120438     -1.764816      2.011587
  C      -7.055335     -4.799373      3.907767
  C      -8.292855     -5.449536      4.055978
  C      -9.259789     -4.859339      4.879070
  C      -9.011090     -3.684235      5.584199
  F      -9.960279     -3.232316      6.424049
  C      -7.773704     -3.002330      5.484880
  C      -7.541824     -1.766188      6.305633
  O      -8.388667     -0.896896      6.344523
  C      -6.237460     -1.530120      7.210993
  O      -5.227207     -2.210608      7.278373
  C      -6.315427     -0.255055      8.095975
  O      -7.290699      0.287172      8.501346
  Cl     -4.660362      0.300544      8.544694
  C      -6.889364     -3.592285      4.592550
  C      -3.542641     -5.527656      6.377057
  C      -2.518361     -5.304091      7.325385
  C      -2.821646     -5.064097      8.661243
  C      -4.154343     -5.053738      9.062355
  F      -4.435639     -4.794784     10.356350
  C      -5.199038     -5.312187      8.165915
  C      -6.619078     -5.363058      8.555898
  O      -7.527872     -5.652746      7.785192
  C      -7.092665     -5.110118      9.997273
  O      -7.216961     -6.002910     10.798661
  C      -7.502702     -3.645206     10.283506
  O      -6.977974     -2.720767      9.725964
  Cl     -8.735641     -3.479717     11.520562
  C      -4.867925     -5.550945      6.821578
  H      -1.770532     -1.454301      1.452384
  H      -2.369804      0.954467      1.656273
  H      -5.919074     -2.507924      2.057216
  H      -8.514919     -6.400072      3.569941
  H     -10.227286     -5.342183      5.020113
  H      -5.914227     -3.204239      4.341657
  H      -1.475296     -5.302688      7.003918
  H      -2.040045     -4.874993      9.397254
  H      -5.676145     -5.785924      6.127857
  N      -4.295272     -2.523588      4.945624
  H      -4.573490     -1.701512      4.393747
  H      -3.561823     -2.160009      5.569022
  H      -5.038684     -2.686565      5.636389
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670610-WszZ/orca E -7997.256061540361
  N      -3.482860     -3.527770      1.978563
  C      -2.619850     -4.208995      1.019646
  C      -2.329740     -5.611196      1.547905
  N      -3.456699     -6.105426      2.394886
  C      -4.660451     -6.472957      1.582948
  C      -5.909634     -6.440010      2.456237
  N      -5.886609     -5.231209      3.272416
  Mo     -4.087689     -4.415250      3.668899
  N      -3.293990     -5.658206      5.001383
  C      -2.361330     -6.680420      4.518121
  C      -2.989396     -7.245730      3.248249
  H      -2.245670     -7.481186      5.264867
  H      -1.356386     -6.269280      4.321916
  H      -3.865983     -7.848711      3.515827
  H      -2.289835     -7.874844      2.675720
  H      -6.796657     -6.452958      1.800861
  H      -5.970656     -7.339532      3.097787
  H      -4.750985     -5.734039      0.776587
  H      -4.517001     -7.467529      1.130496
  H      -1.663475     -3.678567      0.875881
  H      -3.116551     -4.239920      0.033030
  H      -1.439166     -5.590161      2.191502
  H      -2.139456     -6.323626      0.729395
  C      -3.780231     -2.164458      1.813162
  C      -2.792667     -1.168874      1.638088
  C      -3.109056      0.181230      1.764710
  C      -4.412517      0.541467      2.089801
  F      -4.700852      1.848783      2.292620
  C      -5.436020     -0.405774      2.206712
  C      -6.823217     -0.070051      2.597313
  O      -7.775529     -0.807392      2.402064
  C      -7.111829      1.247322      3.364762
  O      -7.880962      2.080271      2.965079
  C      -6.436387      1.320793      4.767969
  O      -5.802080      0.399999      5.220677
  Cl     -6.733670      2.805641      5.627189
  C      -5.107620     -1.756108      2.005743
  C      -7.056731     -4.794891      3.913750
  C      -8.288368     -5.455298      4.066209
  C      -9.259259     -4.872345      4.888600
  C      -9.018208     -3.692240      5.587080
  F      -9.970027     -3.242007      6.424858
  C      -7.786096     -3.001785      5.484099
  C      -7.568489     -1.761977      6.296856
  O      -8.413289     -0.889951      6.323577
  C      -6.275522     -1.533536      7.205083
  O      -5.267475     -2.215154      7.265112
  C      -6.358490     -0.270323      8.109005
  O      -7.337032      0.250521      8.533609
  Cl     -4.706133      0.301762      8.543138
  C      -6.893456     -3.585096      4.595718
  C      -3.538529     -5.518566      6.380230
  C      -2.512000     -5.294564      7.325746
  C      -2.811671     -5.056550      8.662894
  C      -4.143066     -5.049575      9.067912
  F      -4.421238     -4.791156     10.362792
  C      -5.189972     -5.308020      8.173851
  C      -6.608216     -5.363659      8.568067
  O      -7.521392     -5.637711      7.796548
  C      -7.075507     -5.134042     10.014679
  O      -7.174805     -6.034693     10.810674
  C      -7.508975     -3.678416     10.312207
  O      -7.027548     -2.745394      9.730289
  Cl     -8.710274     -3.536153     11.582666
  C      -4.862486     -5.542369      6.828047
  H      -1.756171     -1.455016      1.453369
  H      -2.348860      0.954971      1.654762
  H      -5.907376     -2.497825      2.055302
  H      -8.502934     -6.408106      3.581299
  H     -10.222740     -5.362353      5.032358
  H      -5.917577     -3.196561      4.339077
  H      -1.469821     -5.291236      7.001289
  H      -2.028153     -4.866309      9.396582
  H      -5.672477     -5.773852      6.135223
  N      -4.265097     -2.514932      4.932613
  H      -4.534951     -1.690076      4.381447
  H      -3.522700     -2.168199      5.552902
  H      -5.015134     -2.671557      5.618800
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670610-WszZ/orca E -7997.260979903026
  N      -3.477529     -3.523709      1.979072
  C      -2.621448     -4.213110      1.018241
  C      -2.335944     -5.615959      1.548921
  N      -3.466365     -6.107146      2.394842
  C      -4.669852     -6.471770      1.580704
  C      -5.918838     -6.436485      2.453867
  N      -5.891824     -5.226921      3.269970
  Mo     -4.090393     -4.418478      3.663010
  N      -3.295902     -5.651746      5.004276
  C      -2.370736     -6.681826      4.519723
  C      -3.003775     -7.247563      3.251908
  H      -2.256885     -7.482002      5.267420
  H      -1.363856     -6.277051      4.320179
  H      -3.883864     -7.843977      3.522602
  H      -2.309054     -7.883360      2.680827
  H      -6.806027     -6.448425      1.798706
  H      -5.981570     -7.335544      3.095859
  H      -4.758474     -5.730296      0.776440
  H      -4.528288     -7.465414      1.125612
  H      -1.662388     -3.688891      0.869369
  H      -3.121507     -4.244336      0.033316
  H      -1.446533     -5.596144      2.194118
  H      -2.145393     -6.329860      0.731741
  C      -3.768587     -2.160285      1.811999
  C      -2.777944     -1.167854      1.636959
  C      -3.090479      0.183437      1.760985
  C      -4.393561      0.548441      2.081913
  F      -4.677919      1.856965      2.282889
  C      -5.420196     -0.395656      2.197792
  C      -6.807079     -0.055656      2.584055
  O      -7.761061     -0.792119      2.392644
  C      -7.094349      1.267323      3.340694
  O      -7.852341      2.106030      2.932096
  C      -6.438262      1.330595      4.753683
  O      -5.816128      0.402958      5.208519
  Cl     -6.731338      2.815835      5.614060
  C      -5.094877     -1.747266      2.001642
  C      -7.058397     -4.791954      3.915639
  C      -8.284762     -5.461761      4.069612
  C      -9.260844     -4.885476      4.889437
  C      -9.027989     -3.700589      5.581770
  F      -9.983773     -3.250913      6.415345
  C      -7.800586     -3.002490      5.477608
  C      -7.597556     -1.758603      6.281528
  O      -8.439127     -0.882741      6.294298
  C      -6.318291     -1.539934      7.196148
  O      -5.312811     -2.223505      7.249940
  C      -6.408148     -0.290354      8.119943
  O      -7.390717      0.207154      8.562604
  Cl     -4.760318      0.297938      8.545067
  C      -6.898303     -3.579459      4.595072
  C      -3.536044     -5.509577      6.382945
  C      -2.506689     -5.286279      7.325329
  C      -2.802063     -5.048828      8.663603
  C      -4.132067     -5.041968      9.072641
  F      -4.406388     -4.781703     10.368061
  C      -5.181841     -5.298968      8.181354
  C      -6.598608     -5.353009      8.579595
  O      -7.516318     -5.613707      7.808605
  C      -7.057658     -5.151098     10.032262
  O      -7.142688     -6.063812     10.816021
  C      -7.519801     -3.707415     10.343382
  O      -7.053510     -2.761484      9.769871
  Cl     -8.646554     -3.590859     11.682551
  C      -4.858678     -5.531621      6.834351
  H      -1.741962     -1.457198      1.454145
  H      -2.327390      0.954434      1.651933
  H      -5.896148     -2.487093      2.055100
  H      -8.491368     -6.416527      3.585236
  H     -10.220872     -5.381912      5.033950
  H      -5.921166     -3.190299      4.334986
  H      -1.465515     -5.282892      6.997649
  H      -2.016215     -4.858250      9.394681
  H      -5.671037     -5.758860      6.142934
  N      -4.237611     -2.509206      4.922934
  H      -4.497204     -1.680832      4.372848
  H      -3.487742     -2.180553      5.542697
  H      -4.995634     -2.659442      5.603004
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670610-WszZ/orca E -7997.265700578885
  N      -3.473585     -3.520149      1.979801
  C      -2.625912     -4.217766      1.015818
  C      -2.343878     -5.621017      1.548764
  N      -3.476710     -6.109253      2.395060
  C      -4.680481     -6.471908      1.579810
  C      -5.928799     -6.433755      2.453537
  N      -5.897379     -5.222999      3.269004
  Mo     -4.093504     -4.421683      3.657898
  N      -3.296591     -5.644963      5.007145
  C      -2.378952     -6.682787      4.521043
  C      -3.017494     -7.249427      3.255741
  H      -2.266382     -7.482080      5.269911
  H      -1.370427     -6.284086      4.317574
  H      -3.900546     -7.839709      3.530179
  H      -2.327667     -7.891467      2.685717
  H      -6.816524     -6.444797      1.799100
  H      -5.993013     -7.331999      3.096474
  H      -4.767783     -5.728523      0.777111
  H      -4.540819     -7.464920      1.122816
  H      -1.664649     -3.699527      0.860142
  H      -3.131055     -4.249550      0.033503
  H      -1.454944     -5.601966      2.194618
  H      -2.153863     -6.336533      0.732889
  C      -3.758640     -2.156485      1.811195
  C      -2.764711     -1.167675      1.634713
  C      -3.072773      0.184980      1.755536
  C      -4.375048      0.555389      2.073402
  F      -4.654742      1.865360      2.271735
  C      -5.405055     -0.385076      2.189964
  C      -6.791074     -0.040122      2.573671
  O      -7.746900     -0.776152      2.388894
  C      -7.075730      1.288177      3.320526
  O      -7.821947      2.133219      2.903577
  C      -6.434725      1.343032      4.740891
  O      -5.825083      0.408513      5.197727
  Cl     -6.725051      2.827862      5.603396
  C      -5.083509     -1.738188      1.999028
  C      -7.060096     -4.789138      3.919735
  C      -8.281397     -5.467710      4.075493
  C      -9.262202     -4.897309      4.892771
  C      -9.036819     -3.707524      5.578421
  F      -9.996251     -3.257398      6.407600
  C      -7.813859     -3.002464      5.472612
  C      -7.624746     -1.753937      6.266660
  O      -8.462354     -0.873765      6.264594
  C      -6.359634     -1.545263      7.187957
  O      -5.356664     -2.230771      7.235264
  C      -6.456641     -0.309918      8.131187
  O      -7.443251      0.163092      8.591275
  Cl     -4.814170      0.296441      8.547328
  C      -6.902541     -3.573808      4.596120
  C      -3.531702     -5.499657      6.385834
  C      -2.498690     -5.276824      7.324124
  C      -2.788697     -5.040359      8.663807
  C      -4.117007     -5.034446      9.077954
  F      -4.386481     -4.773451     10.374324
  C      -5.170313     -5.290162      8.190282
  C      -6.585079     -5.343491      8.594049
  O      -7.508341     -5.587847      7.824143
  C      -7.035071     -5.171069     10.052610
  O      -7.093976     -6.094182     10.826437
  C      -7.518782     -3.738631     10.382317
  O      -7.116316     -2.784762      9.774105
  Cl     -8.626899     -3.649415     11.738893
  C      -4.852617     -5.520589      6.841739
  H      -1.729544     -1.460770      1.452956
  H      -2.306659      0.952916      1.646049
  H      -5.886617     -2.475689      2.057181
  H      -8.480516     -6.424455      3.592006
  H     -10.219003     -5.399570      5.038414
  H      -5.924129     -3.184277      4.332474
  H      -1.458825     -5.273113      6.992271
  H      -1.999995     -4.849476      9.391724
  H      -5.667767     -5.744300      6.152474
  N      -4.208495     -2.504266      4.915258
  H      -4.457200     -1.672180      4.366418
  H      -3.451406     -2.194314      5.534629
  H      -4.974258     -2.647030      5.589932
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670610-WszZ/orca E -7997.269859126338
  N      -3.469100     -3.516079      1.982437
  C      -2.629694     -4.220957      1.014799
  C      -2.350289     -5.624604      1.549396
  N      -3.485748     -6.110864      2.395359
  C      -4.689040     -6.472269      1.578026
  C      -5.937568     -6.431616      2.451186
  N      -5.902715     -5.219663      3.266141
  Mo     -4.097412     -4.424887      3.653555
  N      -3.298046     -5.638521      5.009964
  C      -2.387023     -6.683557      4.523078
  C      -3.029610     -7.250865      3.259472
  H      -2.276380     -7.482111      5.273036
  H      -1.376861     -6.290360      4.316995
  H      -3.915383     -7.835785      3.536617
  H      -2.343722     -7.898186      2.690733
  H      -6.825240     -6.441667      1.796693
  H      -6.003762     -7.329038      3.094994
  H      -4.774626     -5.727188      0.776658
  H      -4.550310     -7.464648      1.119523
  H      -1.666736     -3.708004      0.852184
  H      -3.140398     -4.253154      0.035389
  H      -1.462235     -5.605968      2.196459
  H      -2.160043     -6.341234      0.734603
  C      -3.749312     -2.152362      1.812456
  C      -2.752738     -1.166267      1.635407
  C      -3.057295      0.187519      1.751781
  C      -4.359298      0.562639      2.064353
  F      -4.635481      1.874007      2.258300
  C      -5.392196     -0.374653      2.180474
  C      -6.778104     -0.024357      2.558573
  O      -7.733826     -0.763801      2.386406
  C      -7.059917      1.305339      3.303193
  O      -7.790244      2.160896      2.879734
  C      -6.428812      1.349326      4.728335
  O      -5.832696      0.406251      5.184996
  Cl     -6.712960      2.832754      5.595857
  C      -5.073376     -1.729536      1.996489
  C      -7.062207     -4.787194      3.921387
  C      -8.278961     -5.473834      4.077125
  C      -9.265448     -4.908940      4.890520
  C      -9.048035     -3.714409      5.569719
  F     -10.012098     -3.263065      6.392921
  C      -7.829003     -3.003194      5.464206
  C      -7.653756     -1.749642      6.248135
  O      -8.484896     -0.863123      6.227288
  C      -6.404064     -1.551410      7.178788
  O      -5.403580     -2.239245      7.220779
  C      -6.510213     -0.330833      8.141016
  O      -7.501861      0.118227      8.614041
  Cl     -4.875088      0.295811      8.550517
  C      -6.907503     -3.569130      4.595124
  C      -3.529292     -5.490339      6.388628
  C      -2.493050     -5.268660      7.323513
  C      -2.778250     -5.034368      8.664688
  C      -4.105006     -5.029743      9.083462
  F      -4.370140     -4.769471     10.380965
  C      -5.161450     -5.283321      8.198814
  C      -6.574533     -5.335638      8.607377
  O      -7.504010     -5.552014      7.836400
  C      -7.017136     -5.187896     10.070358
  O      -7.057168     -6.120105     10.834322
  C      -7.513640     -3.764008     10.416687
  O      -7.144619     -2.804346      9.796527
  Cl     -8.562233     -3.689575     11.820400
  C      -4.848693     -5.510327      6.848619
  H      -1.717945     -1.462444      1.456369
  H      -2.288578      0.952859      1.642395
  H      -5.878192     -2.464951      2.057837
  H      -8.470232     -6.432419      3.594282
  H     -10.219455     -5.416523      5.035850
  H      -5.927573     -3.179220      4.329737
  H      -1.454375     -5.264480      6.987962
  H      -1.987008     -4.843979      9.389970
  H      -5.666413     -5.730301      6.161201
  N      -4.180101     -2.501472      4.911121
  H      -4.416240     -1.665059      4.363838
  H      -3.416779     -2.211781      5.531111
  H      -4.953934     -2.635882      5.579681
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670610-WszZ/orca E -7997.273549539598
  N      -3.464583     -3.513538      1.984613
  C      -2.635361     -4.225880      1.011794
  C      -2.357712     -5.629849      1.547961
  N      -3.495066     -6.113965      2.394895
  C      -4.698501     -6.474411      1.576301
  C      -5.946907     -6.430366      2.449456
  N      -5.907676     -5.216802      3.263443
  Mo     -4.100891     -4.428856      3.649116
  N      -3.297887     -5.633043      5.011595
  C      -2.394086     -6.685839      4.523960
  C      -3.041404     -7.253792      3.262312
  H      -2.285563     -7.483466      5.275210
  H      -1.382271     -6.298518      4.314896
  H      -3.929724     -7.833308      3.542643
  H      -2.359736     -7.906318      2.694534
  H      -6.834856     -6.439118      1.795364
  H      -6.015181     -7.326613      3.094584
  H      -4.782649     -5.728150      0.775833
  H      -4.561040     -7.466463      1.116894
  H      -1.671132     -3.718267      0.840258
  H      -3.153627     -4.258593      0.036401
  H      -1.469929     -5.611366      2.195387
  H      -2.168110     -6.347687      0.734151
  C      -3.740199     -2.149653      1.814069
  C      -2.740789     -1.166883      1.634842
  C      -3.041632      0.188023      1.747496
  C      -4.342912      0.567628      2.057861
  F      -4.615100      1.880185      2.248990
  C      -5.378327     -0.366734      2.175990
  C      -6.762925     -0.013271      2.554657
  O      -7.721355     -0.749980      2.384715
  C      -7.042337      1.324601      3.283550
  O      -7.765608      2.181249      2.850319
  C      -6.436967      1.360458      4.720034
  O      -5.838919      0.418366      5.175513
  Cl     -6.717959      2.846549      5.584680
  C      -5.062872     -1.722767      1.997081
  C      -7.063445     -4.784938      3.924135
  C      -8.276192     -5.478462      4.079962
  C      -9.267774     -4.918080      4.889505
  C      -9.057152     -3.718936      5.562020
  F     -10.025331     -3.265172      6.379150
  C      -7.841551     -3.002687      5.456566
  C      -7.678456     -1.743508      6.230176
  O      -8.502446     -0.850553      6.190803
  C      -6.443634     -1.556166      7.170257
  O      -5.445592     -2.247147      7.205750
  C      -6.558919     -0.351783      8.151682
  O      -7.555271      0.070030      8.639920
  Cl     -4.931355      0.289375      8.562934
  C      -6.910372     -3.564095      4.594982
  C      -3.524534     -5.480788      6.390370
  C      -2.484109     -5.261072      7.320931
  C      -2.763407     -5.026922      8.663433
  C      -4.088473     -5.019942      9.087307
  F      -4.348125     -4.757688     10.385580
  C      -5.148988     -5.269765      8.206349
  C      -6.560667     -5.313894      8.619456
  O      -7.495158     -5.514034      7.849976
  C      -6.994415     -5.200289     10.087482
  O      -7.024598     -6.148109     10.832379
  C      -7.516837     -3.791062     10.454698
  O      -7.190763     -2.820434      9.827314
  Cl     -8.536083     -3.749677     11.880962
  C      -4.842172     -5.496976      6.854979
  H      -1.706762     -1.466444      1.456804
  H      -2.270574      0.950828      1.636981
  H      -5.869298     -2.456037      2.063116
  H      -8.460417     -6.438749      3.597954
  H     -10.219422     -5.430046      5.034673
  H      -5.928857     -3.174074      4.328160
  H      -1.446851     -5.258379      6.981036
  H      -1.968969     -4.837579      9.385472
  H      -5.663280     -5.712060      6.170048
  N      -4.148858     -2.500350      4.908561
  H      -4.371438     -1.659295      4.363362
  H      -3.378292     -2.232370      5.528879
  H      -4.930333     -2.625143      5.571828
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670610-WszZ/orca E -7997.276846366325
  N      -3.460779     -3.510420      1.988583
  C      -2.641317     -4.229237      1.010469
  C      -2.364111     -5.633159      1.548041
  N      -3.503313     -6.116279      2.395226
  C      -4.706058     -6.476818      1.574633
  C      -5.955093     -6.430256      2.446775
  N      -5.912999     -5.215011      3.259707
  Mo     -4.105805     -4.432630      3.645672
  N      -3.298779     -5.627170      5.013885
  C      -2.400797     -6.686627      4.526112
  C      -3.051450     -7.255574      3.265930
  H      -2.294364     -7.483326      5.278632
  H      -1.387589     -6.304115      4.314987
  H      -3.941847     -7.830671      3.548778
  H      -2.372956     -7.912345      2.699352
  H      -6.842796     -6.438235      1.792392
  H      -6.025334     -7.325305      3.093237
  H      -4.788758     -5.729625      0.774845
  H      -4.568667     -7.468516      1.114655
  H      -1.676476     -3.725979      0.829888
  H      -3.167369     -4.262810      0.039310
  H      -1.477011     -5.613955      2.196362
  H      -2.174057     -6.351889      0.735206
  C      -3.732581     -2.146309      1.817299
  C      -2.730474     -1.166683      1.635776
  C      -3.027669      0.189418      1.743002
  C      -4.328367      0.573958      2.049545
  F      -4.596697      1.887981      2.235482
  C      -5.366371     -0.357183      2.170116
  C      -6.749992      0.000914      2.547215
  O      -7.708524     -0.739176      2.392539
  C      -7.026715      1.343646      3.267201
  O      -7.733013      2.208938      2.823231
  C      -6.419112      1.381793      4.702463
  O      -5.842627      0.430476      5.165878
  Cl     -6.720589      2.859339      5.575495
  C      -5.054052     -1.714898      1.998429
  C      -7.065859     -4.784444      3.925291
  C      -8.274692     -5.484848      4.079837
  C      -9.272275     -4.929103      4.884571
  C      -9.069280     -3.725420      5.550702
  F     -10.042456     -3.269243      6.360691
  C      -7.857123     -3.004119      5.446569
  C      -7.706351     -1.738924      6.209829
  O      -8.522496     -0.839494      6.150797
  C      -6.486881     -1.561050      7.160598
  O      -5.490781     -2.254392      7.190488
  C      -6.613324     -0.372717      8.159771
  O      -7.615983      0.026182      8.654625
  Cl     -4.996100      0.293304      8.565625
  C      -6.915306     -3.560829      4.593534
  C      -3.522279     -5.471881      6.392658
  C      -2.478748     -5.254043      7.320134
  C      -2.753487     -5.022431      8.664103
  C      -4.077128     -5.015998      9.092229
  F      -4.332702     -4.755485     10.391740
  C      -5.140627     -5.262301      8.213911
  C      -6.550947     -5.301957      8.631135
  O      -7.490680     -5.476110      7.861611
  C      -6.977978     -5.217713     10.102723
  O      -6.990396     -6.176634     10.833716
  C      -7.504238     -3.816622     10.494221
  O      -7.208701     -2.839751      9.861586
  Cl     -8.470928     -3.792268     11.956803
  C      -4.838517     -5.486635      6.861062
  H      -1.697137     -1.469698      1.459432
  H      -2.254252      0.949574      1.630817
  H      -5.862365     -2.445710      2.068620
  H      -8.451227     -6.446810      3.598490
  H     -10.221659     -5.445523      5.028539
  H      -5.932251     -3.170162      4.326675
  H      -1.442639     -5.251275      6.976793
  H      -1.956651     -4.834435      9.383839
  H      -5.662219     -5.697675      6.177980
  N      -4.119890     -2.500348      4.908417
  H      -4.328244     -1.654650      4.365353
  H      -3.342763     -2.254645      5.529100
  H      -4.908885     -2.614890      5.566367
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670610-WszZ/orca E -7997.279766835146
  N      -3.455967     -3.507370      1.993396
  C      -2.646428     -4.232153      1.009703
  C      -2.369715     -5.636087      1.548231
  N      -3.510942     -6.118363      2.395380
  C      -4.713011     -6.478861      1.572695
  C      -5.962894     -6.429577      2.443585
  N      -5.918007     -5.212630      3.255420
  Mo     -4.110462     -4.436141      3.642650
  N      -3.299369     -5.621579      5.015801
  C      -2.407185     -6.687633      4.528072
  C      -3.060973     -7.257283      3.269169
  H      -2.303254     -7.483478      5.281829
  H      -1.392520     -6.309978      4.315273
  H      -3.953479     -7.828005      3.554268
  H      -2.385555     -7.918081      2.703706
  H      -6.850211     -6.436531      1.788711
  H      -6.035406     -7.323408      3.091356
  H      -4.794008     -5.730862      0.773458
  H      -4.575713     -7.470291      1.112331
  H      -1.681196     -3.733086      0.819954
  H      -3.180593     -4.266312      0.043029
  H      -1.483488     -5.616315      2.197710
  H      -2.179077     -6.355497      0.736219
  C      -3.724747     -2.143105      1.821446
  C      -2.720560     -1.165749      1.638756
  C      -3.015154      0.191253      1.740899
  C      -4.315773      0.579756      2.042433
  F      -4.581349      1.895091      2.222418
  C      -5.355968     -0.348762      2.163523
  C      -6.740127      0.012907      2.535130
  O      -7.697147     -0.731736      2.392442
  C      -7.016853      1.356566      3.252730
  O      -7.712567      2.227524      2.803258
  C      -6.430807      1.381467      4.696841
  O      -5.841080      0.433879      5.150576
  Cl     -6.715702      2.863753      5.568224
  C      -5.045541     -1.707987      1.999203
  C      -7.068100     -4.782914      3.925807
  C      -8.273836     -5.488786      4.078678
  C      -9.277232     -4.936517      4.878044
  C      -9.081010     -3.728525      5.537721
  F     -10.059100     -3.268840      6.340002
  C      -7.871546     -3.003560      5.435352
  C      -7.731658     -1.732109      6.187952
  O      -8.537680     -0.825009      6.107375
  C      -6.527405     -1.563603      7.150803
  O      -5.533575     -2.259282      7.176018
  C      -6.665591     -0.390643      8.166082
  O      -7.674170     -0.018156      8.669757
  Cl     -5.058503      0.291054      8.578482
  C      -6.919354     -3.556590      4.591440
  C      -3.520152     -5.463279      6.394623
  C      -2.473492     -5.248453      7.319259
  C      -2.743697     -5.020137      8.664801
  C      -4.065937     -5.013876      9.097078
  F      -4.317456     -4.756417     10.398070
  C      -5.132459     -5.255241      8.221150
  C      -6.541457     -5.290015      8.642551
  O      -7.486839     -5.428317      7.872568
  C      -6.962473     -5.231322     10.116862
  O      -6.965623     -6.201270     10.833157
  C      -7.484562     -3.835775     10.532171
  O      -7.211402     -2.853976      9.897483
  Cl     -8.406632     -3.824647     12.023383
  C      -4.835086     -5.475855      6.866676
  H      -1.687494     -1.471427      1.465351
  H      -2.239835      0.949366      1.628064
  H      -5.855497     -2.436744      2.071849
  H      -8.443419     -6.452354      3.598237
  H     -10.224926     -5.456406      5.020443
  H      -5.934655     -3.165810      4.325421
  H      -1.438496     -5.246198      6.972611
  H      -1.944438     -4.834647      9.382500
  H      -5.661457     -5.682234      6.185378
  N      -4.089069     -2.501454      4.910323
  H      -4.281924     -1.650986      4.369539
  H      -3.306064     -2.279129      5.530948
  H      -4.884828     -2.604161      5.563493
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670610-WszZ/orca E -7997.282316528704
  N      -3.451655     -3.505591      1.998207
  C      -2.652947     -4.236038      1.008096
  C      -2.376004     -5.639931      1.547416
  N      -3.518975     -6.121549      2.394812
  C      -4.720387     -6.481944      1.570075
  C      -5.970931     -6.430269      2.439834
  N      -5.923115     -5.211700      3.250624
  Mo     -4.115549     -4.440815      3.639501
  N      -3.299450     -5.617602      5.016492
  C      -2.413582     -6.690482      4.528688
  C      -3.070954     -7.260465      3.271179
  H      -2.312274     -7.485509      5.283641
  H      -1.397443     -6.317955      4.313987
  H      -3.965594     -7.826686      3.558606
  H      -2.398842     -7.925219      2.706518
  H      -6.857979     -6.436097      1.784638
  H      -6.045466     -7.322935      3.088844
  H      -4.799949     -5.733075      0.771493
  H      -4.583071     -7.473037      1.109210
  H      -1.687727     -3.740979      0.808253
  H      -3.196195     -4.270769      0.046540
  H      -1.490500     -5.619324      2.197829
  H      -2.184911     -6.359912      0.736100
  C      -3.717420     -2.141304      1.826470
  C      -2.710925     -1.166936      1.640650
  C      -3.002562      0.191026      1.737622
  C      -4.302555      0.583456      2.037106
  F      -4.564879      1.899922      2.212595
  C      -5.344416     -0.342628      2.162418
  C      -6.727023      0.021433      2.536339
  O      -7.685250     -0.723640      2.403183
  C      -7.002432      1.374217      3.235472
  O      -7.687955      2.246186      2.772410
  C      -6.427245      1.403938      4.683626
  O      -5.843505      0.456175      5.144021
  Cl     -6.737915      2.880247      5.557205
  C      -5.036834     -1.702944      2.004130
  C      -7.070369     -4.782916      3.925980
  C      -8.273074     -5.494135      4.076634
  C      -9.282501     -4.945537      4.870377
  C      -9.093104     -3.733450      5.523782
  F     -10.076198     -3.270278      6.318184
  C      -7.886347     -3.004979      5.423609
  C      -7.757191     -1.727498      6.166276
  O      -8.553021     -0.813381      6.064813
  C      -6.568136     -1.568296      7.141494
  O      -5.575840     -2.266122      7.160817
  C      -6.719471     -0.413169      8.174060
  O      -7.734512     -0.068464      8.685125
  Cl     -5.124413      0.288514      8.591770
  C      -6.923315     -3.554130      4.589251
  C      -3.516018     -5.455232      6.395452
  C      -2.464481     -5.245884      7.315757
  C      -2.727785     -5.018887      8.662930
  C      -4.048143     -5.007244      9.100629
  F      -4.293320     -4.749753     10.402887
  C      -5.119504     -5.239690      8.228247
  C      -6.527002     -5.260063      8.654689
  O      -7.477493     -5.368990      7.886176
  C      -6.939646     -5.238308     10.132010
  O      -6.951464     -6.228209     10.820316
  C      -7.468112     -3.854690     10.577659
  O      -7.213589     -2.860595      9.954464
  Cl     -8.374806     -3.877086     12.078205
  C      -4.829137     -5.460510      6.872378
  H      -1.678613     -1.475722      1.468091
  H      -2.225559      0.947037      1.622345
  H      -5.848305     -2.429536      2.081533
  H      -8.435558     -6.459134      3.596815
  H     -10.228571     -5.468853      5.010773
  H      -5.936743     -3.162679      4.324832
  H      -1.431035     -5.247711      6.964547
  H      -1.924697     -4.837897      9.377494
  H      -5.659730     -5.659329      6.193938
  N      -4.057600     -2.504993      4.914405
  H      -4.234038     -1.649388      4.376681
  H      -3.267993     -2.307536      5.535048
  H      -4.860109     -2.595450      5.563031
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670610-WszZ/orca E -7997.284551208467
  N      -3.445698     -3.503466      2.005608
  C      -2.655752     -4.238111      1.010007
  C      -2.379217     -5.642150      1.549417
  N      -3.525478     -6.124004      2.394301
  C      -4.724601     -6.483936      1.565050
  C      -5.977537     -6.430762      2.431273
  N      -5.928744     -5.211142      3.241879
  Mo     -4.122231     -4.445638      3.636953
  N      -3.302984     -5.615081      5.017570
  C      -2.422314     -6.694033      4.530670
  C      -3.080831     -7.263470      3.273018
  H      -2.324969     -7.488710      5.286484
  H      -1.404417     -6.326224      4.316268
  H      -3.977968     -7.825630      3.560669
  H      -2.410813     -7.931447      2.709789
  H      -6.863023     -6.435105      1.774005
  H      -6.055178     -7.322742      3.080709
  H      -4.801346     -5.733827      0.767356
  H      -4.586139     -7.474419      1.103435
  H      -1.690559     -3.746381      0.802222
  H      -3.206421     -4.272768      0.052704
  H      -1.495863     -5.620945      2.202697
  H      -2.185808     -6.361997      0.738623
  C      -3.708892     -2.139066      1.834482
  C      -2.700144     -1.167099      1.648192
  C      -2.989617      0.191635      1.740245
  C      -4.289815      0.587433      2.034869
  F      -4.549802      1.904940      2.204948
  C      -5.333413     -0.336504      2.161203
  C      -6.716323      0.029412      2.531965
  O      -7.673331     -0.719160      2.408956
  C      -6.994049      1.387316      3.219088
  O      -7.667843      2.261734      2.743548
  C      -6.436200      1.416664      4.673618
  O      -5.846139      0.473439      5.134685
  Cl     -6.759391      2.891615      5.545832
  C      -5.027558     -1.697844      2.009345
  C      -7.074721     -4.783501      3.920146
  C      -8.275372     -5.498960      4.065602
  C      -9.292110     -4.953557      4.851775
  C      -9.110019     -3.737999      5.500100
  F     -10.099394     -3.271158      6.284848
  C      -7.905277     -3.006966      5.404997
  C      -7.786620     -1.723826      6.139377
  O      -8.571072     -0.802488      6.016699
  C      -6.613704     -1.573660      7.130275
  O      -5.622989     -2.273289      7.145985
  C      -6.780928     -0.436201      8.178620
  O      -7.804323     -0.116555      8.690044
  Cl     -5.200832      0.290422      8.601760
  C      -6.930164     -3.552638      4.581959
  C      -3.516809     -5.449191      6.396562
  C      -2.460658     -5.248728      7.313636
  C      -2.717378     -5.024971      8.662661
  C      -4.036016     -5.006315      9.104973
  F      -4.275558     -4.752886     10.409199
  C      -5.111963     -5.225440      8.235068
  C      -6.517607     -5.229561      8.667018
  O      -7.473239     -5.298847      7.900412
  C      -6.922654     -5.243487     10.146446
  O      -6.925053     -6.248445     10.812680
  C      -7.420694     -3.863169     10.635088
  O      -7.172786     -2.859976     10.024142
  Cl     -8.272881     -3.904185     12.167070
  C      -4.828461     -5.444790      6.877507
  H      -1.668089     -1.478493      1.478724
  H      -2.211025      0.945943      1.624594
  H      -5.840656     -2.422416      2.088453
  H      -8.430501     -6.465050      3.585745
  H     -10.237253     -5.479631      4.987793
  H      -5.941432     -3.160470      4.322227
  H      -1.428567     -5.256671      6.958613
  H      -1.910562     -4.851966      9.375001
  H      -5.663291     -5.633812      6.201432
  N      -4.029381     -2.510912      4.921986
  H      -4.187433     -1.649880      4.387792
  H      -3.234681     -2.339495      5.543226
  H      -4.838399     -2.588216      5.565411
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670610-WszZ/orca E -7997.286460818197
  N      -3.441235     -3.502266      2.012177
  C      -2.660582     -4.240384      1.010504
  C      -2.383625     -5.644256      1.549770
  N      -3.532226     -6.126532      2.393191
  C      -4.729851     -6.486556      1.560898
  C      -5.984323     -6.432174      2.424908
  N      -5.934243     -5.211359      3.234977
  Mo     -4.128738     -4.450449      3.634491
  N      -3.303899     -5.612535      5.017263
  C      -2.428354     -6.696880      4.530559
  C      -3.089395     -7.266218      3.273772
  H      -2.333713     -7.490972      5.287306
  H      -1.409185     -6.333248      4.315137
  H      -3.988360     -7.824721      3.562875
  H      -2.421859     -7.937082      2.711130
  H      -6.868922     -6.435415      1.766486
  H      -6.064043     -7.323386      3.074991
  H      -4.804940     -5.735566      0.763888
  H      -4.590369     -7.476551      1.098732
  H      -1.695946     -3.751440      0.793988
  H      -3.219509     -4.275158      0.058024
  H      -1.501932     -5.622099      2.205232
  H      -2.188378     -6.364002      0.739415
  C      -3.702971     -2.137787      1.841639
  C      -2.692735     -1.167682      1.653298
  C      -2.980635      0.191715      1.739781
  C      -4.280903      0.590441      2.030394
  F      -4.539049      1.908975      2.194076
  C      -5.325661     -0.331695      2.159357
  C      -6.708765      0.036175      2.527459
  O      -7.663075     -0.718602      2.421352
  C      -6.988249      1.397122      3.207235
  O      -7.649497      2.275543      2.721534
  C      -6.439321      1.427163      4.664799
  O      -5.843441      0.487753      5.125803
  Cl     -6.778820      2.897821      5.539062
  C      -5.020999     -1.694192      2.014790
  C      -7.078432     -4.784638      3.917192
  C      -8.277276     -5.503574      4.058910
  C      -9.300193     -4.960749      4.838480
  C      -9.124185     -3.741815      5.481417
  F     -10.118718     -3.270989      6.257620
  C      -7.921372     -3.008743      5.389816
  C      -7.811479     -1.720135      6.116702
  O      -8.584785     -0.792249      5.974984
  C      -6.652587     -1.577740      7.122156
  O      -5.662893     -2.278500      7.133359
  C      -6.835092     -0.458176      8.185353
  O      -7.864250     -0.173227      8.706473
  Cl     -5.268043      0.280100      8.626944
  C      -6.935416     -3.551623      4.577118
  C      -3.512944     -5.442312      6.396464
  C      -2.450686     -5.252470      7.308813
  C      -2.698776     -5.031317      8.659923
  C      -4.015115     -5.003566      9.108489
  F      -4.246979     -4.753664     10.414906
  C      -5.096944     -5.208182      8.242518
  C      -6.500267     -5.194918      8.681415
  O      -7.460511     -5.217782      7.917758
  C      -6.897320     -5.237634     10.162282
  O      -6.921664     -6.260281     10.800492
  C      -7.394798     -3.866845     10.677081
  O      -7.152329     -2.853168     10.081502
  Cl     -8.246691     -3.936634     12.208516
  C      -4.822385     -5.426284      6.883019
  H      -1.660955     -1.481249      1.486111
  H      -2.200977      0.944667      1.622460
  H      -5.835471     -2.416931      2.096255
  H      -8.425983     -6.470851      3.579576
  H     -10.244472     -5.489176      4.971172
  H      -5.944840     -3.158504      4.321588
  H      -1.420506     -5.268121      6.948582
  H      -1.887153     -4.867361      9.368950
  H      -5.662540     -5.604703      6.210591
  N      -3.998877     -2.517755      4.930537
  H      -4.138478     -1.651462      4.400218
  H      -3.198231     -2.372845      5.550571
  H      -4.812596     -2.581005      5.570730
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670610-WszZ/orca E -7997.288121796147
  N      -3.435605     -3.501871      2.020735
  C      -2.663882     -4.242621      1.012926
  C      -2.387324     -5.646617      1.551356
  N      -3.538987     -6.129277      2.392367
  C      -4.734692     -6.488876      1.556134
  C      -5.991474     -6.433020      2.416887
  N      -5.940332     -5.211281      3.226855
  Mo     -4.136148     -4.455764      3.633026
  N      -3.306287     -5.611944      5.017067
  C      -2.435225     -6.700981      4.530689
  C      -3.098343     -7.269664      3.274335
  H      -2.343609     -7.494780      5.288095
  H      -1.414774     -6.341209      4.314897
  H      -3.999160     -7.824729      3.564334
  H      -2.433042     -7.943011      2.712107
  H      -6.874618     -6.434484      1.756547
  H      -6.074187     -7.323657      3.067224
  H      -4.807346     -5.736928      0.759820
  H      -4.594096     -7.478370      1.093407
  H      -1.699706     -3.756432      0.788580
  H      -3.230555     -4.276677      0.065017
  H      -1.507777     -5.624128      2.209649
  H      -2.189976     -6.365913      0.741196
  C      -3.695648     -2.136993      1.851923
  C      -2.683438     -1.169303      1.661729
  C      -2.969656      0.190771      1.742831
  C      -4.270057      0.592383      2.029913
  F      -4.526189      1.911810      2.187890
  C      -5.315908     -0.328029      2.162239
  C      -6.698598      0.040561      2.530818
  O      -7.652761     -0.715596      2.431505
  C      -6.981581      1.409862      3.190589
  O      -7.634684      2.285328      2.688667
  C      -6.453898      1.447030      4.655554
  O      -5.847414      0.517624      5.122464
  Cl     -6.825794      2.912990      5.525617
  C      -5.012771     -1.691280      2.023977
  C      -7.083083     -4.784707      3.912275
  C      -8.281111     -5.505670      4.048808
  C      -9.310250     -4.964523      4.821012
  C      -9.139545     -3.742706      5.459251
  F     -10.139459     -3.267277      6.226105
  C      -7.937846     -3.008941      5.372599
  C      -7.835599     -1.715490      6.094162
  O      -8.596683     -0.780761      5.934030
  C      -6.690795     -1.581097      7.114932
  O      -5.702120     -2.283199      7.121666
  C      -6.889851     -0.480766      8.192900
  O      -7.929196     -0.215205      8.705065
  Cl     -5.344017      0.301085      8.624940
  C      -6.940923     -3.549910      4.570974
  C      -3.511205     -5.438015      6.396337
  C      -2.443467     -5.260671      7.304927
  C      -2.683877     -5.042481      8.657978
  C      -3.998224     -5.005070      9.111732
  F      -4.223584     -4.760311     10.420413
  C      -5.085104     -5.194751      8.248905
  C      -6.486055     -5.165094      8.694123
  O      -7.449092     -5.160253      7.933835
  C      -6.876845     -5.237351     10.175365
  O      -6.895462     -6.272298     10.793699
  C      -7.358923     -3.873610     10.722571
  O      -7.125188     -2.850993     10.138926
  Cl     -8.176709     -3.966310     12.271700
  C      -4.818631     -5.410575      6.887600
  H      -1.652089     -1.485356      1.496472
  H      -2.188938      0.942366      1.623826
  H      -5.828722     -2.412067      2.107648
  H      -8.424075     -6.473760      3.569519
  H     -10.254411     -5.494245      4.949171
  H      -5.948014     -3.155992      4.321419
  H      -1.415034     -5.284455      6.940240
  H      -1.868014     -4.888523      9.364389
  H      -5.663627     -5.577959      6.218309
  N      -3.967328     -2.526810      4.942621
  H      -4.086387     -1.654943      4.416990
  H      -3.160698     -2.410561      5.561126
  H      -4.785232     -2.574584      5.579806
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670610-WszZ/orca E -7997.289512482913
  N      -3.430934     -3.501967      2.028601
  C      -2.667620     -4.244848      1.015097
  C      -2.391071     -5.648500      1.553152
  N      -3.545330     -6.131370      2.392355
  C      -4.739289     -6.491852      1.553046
  C      -5.998263     -6.434401      2.410843
  N      -5.946516     -5.211075      3.219658
  Mo     -4.144062     -4.459814      3.631727
  N      -3.307752     -5.609515      5.016616
  C      -2.440007     -6.702228      4.531070
  C      -3.105503     -7.271581      3.276003
  H      -2.350344     -7.495172      5.289585
  H      -1.418770     -6.345364      4.314231
  H      -4.007478     -7.823812      3.567862
  H      -2.442243     -7.947105      2.714069
  H      -6.880076     -6.435012      1.748768
  H      -6.083370     -7.323994      3.062129
  H      -4.810146     -5.739879      0.756619
  H      -4.597261     -7.481266      1.090766
  H      -1.704251     -3.760855      0.782976
  H      -3.241877     -4.278693      0.071755
  H      -1.513561     -5.625167      2.214078
  H      -2.191671     -6.367724      0.743523
  C      -3.690494     -2.136735      1.860629
  C      -2.677053     -1.170903      1.667242
  C      -2.962285      0.189737      1.741336
  C      -4.262864      0.593906      2.024628
  F      -4.517705      1.914284      2.174821
  C      -5.309287     -0.325072      2.161499
  C      -6.691704      0.044728      2.529470
  O      -7.644168     -0.715429      2.443517
  C      -6.977423      1.419558      3.175289
  O      -7.618738      2.295621      2.659282
  C      -6.459906      1.464290      4.643357
  O      -5.842946      0.543827      5.113798
  Cl     -6.859746      2.924698      5.511516
  C      -5.006983     -1.689280      2.031325
  C      -7.087836     -4.784007      3.908126
  C      -8.285398     -5.506191      4.040462
  C      -9.320122     -4.965848      4.805428
  C      -9.153970     -3.740954      5.438312
  F     -10.158776     -3.260231      6.195904
  C      -7.953263     -3.006969      5.355369
  C      -7.857659     -1.708379      6.071245
  O      -8.608210     -0.768426      5.894813
  C      -6.725881     -1.580220      7.107139
  O      -5.737494     -2.282770      7.109686
  C      -6.942079     -0.498235      8.197660
  O      -7.984566     -0.278570      8.726022
  Cl     -5.408491      0.281786      8.664717
  C      -6.946023     -3.547073      4.564851
  C      -3.508778     -5.431658      6.395809
  C      -2.436453     -5.266122      7.301371
  C      -2.670382     -5.050364      8.656045
  C      -3.982988     -5.004220      9.114181
  F      -4.202903     -4.764313     10.424827
  C      -5.074031     -5.181203      8.254101
  C      -6.472991     -5.139867      8.704903
  O      -7.437969     -5.116691      7.947618
  C      -6.858777     -5.233606     10.186192
  O      -6.864888     -6.276320     10.791648
  C      -7.334760     -3.877101     10.756205
  O      -7.113484     -2.847560     10.180183
  Cl     -8.121277     -3.989102     12.320570
  C      -4.814403     -5.394434      6.891237
  H      -1.646013     -1.489014      1.504019
  H      -2.180983      0.940260      1.619445
  H      -5.824216     -2.408261      2.117580
  H      -8.423217     -6.475421      3.562115
  H     -10.264258     -5.496475      4.929748
  H      -5.950977     -3.152081      4.321286
  H      -1.409577     -5.297200      6.932953
  H      -1.850987     -4.905413      9.360273
  H      -5.663528     -5.552526      6.224832
  N      -3.934774     -2.534808      4.954638
  H      -4.032723     -1.658034      4.433396
  H      -3.121831     -2.447517      5.570026
  H      -4.755323     -2.565805      5.590158
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670610-WszZ/orca E -7997.290701349375
  N      -3.427399     -3.502628      2.037083
  C      -2.672442     -4.246328      1.017389
  C      -2.395731     -5.649769      1.553979
  N      -3.551841     -6.133043      2.392093
  C      -4.744864     -6.494302      1.550872
  C      -6.005294     -6.435868      2.406931
  N      -5.952616     -5.211280      3.214915
  Mo     -4.151819     -4.463975      3.631588
  N      -3.307060     -5.608349      5.015100
  C      -2.442280     -6.703573      4.529118
  C      -3.111518     -7.273397      3.276142
  H      -2.353216     -7.495888      5.288359
  H      -1.420767     -6.348847      4.310145
  H      -4.014035     -7.823288      3.570816
  H      -2.450776     -7.950502      2.713211
  H      -6.886362     -6.435556      1.743895
  H      -6.091937     -7.324722      3.058868
  H      -4.814818     -5.742231      0.754476
  H      -4.601680     -7.483561      1.088767
  H      -1.710153     -3.763970      0.777788
  H      -3.254392     -4.279371      0.078723
  H      -1.519773     -5.626089      2.216888
  H      -2.195061     -6.368599      0.744400
  C      -3.687198     -2.136852      1.870504
  C      -2.672824     -1.172675      1.673209
  C      -2.957096      0.188511      1.740113
  C      -4.257762      0.595370      2.019627
  F      -4.511375      1.916802      2.160485
  C      -5.304844     -0.321980      2.161209
  C      -6.687671      0.049777      2.526012
  O      -7.637157     -0.715949      2.455710
  C      -6.977239      1.427664      3.163129
  O      -7.607093      2.304930      2.635095
  C      -6.471731      1.477696      4.634895
  O      -5.838175      0.569404      5.106623
  Cl     -6.896117      2.933632      5.500190
  C      -5.003117     -1.687379      2.040025
  C      -7.091942     -4.783390      3.907413
  C      -8.289585     -5.505696      4.036498
  C      -9.328566     -4.965580      4.795563
  C      -9.165321     -3.738165      5.423736
  F     -10.173899     -3.252071      6.173405
  C      -7.965134     -3.004841      5.343502
  C      -7.874228     -1.701824      6.055553
  O      -8.614086     -0.756540      5.864945
  C      -6.753203     -1.578491      7.104505
  O      -5.764671     -2.280733      7.102106
  C      -6.985456     -0.514398      8.206317
  O      -8.037141     -0.315179      8.725637
  Cl     -5.475603      0.310787      8.663565
  C      -6.949071     -3.544747      4.562581
  C      -3.503015     -5.427538      6.394483
  C      -2.425691     -5.275130      7.296590
  C      -2.652328     -5.063190      8.653192
  C      -3.962780     -5.008627      9.116731
  F      -4.175997     -4.773792     10.429475
  C      -5.058558     -5.172251      8.260081
  C      -6.455633     -5.122299      8.717177
  O      -7.422468     -5.072867      7.963545
  C      -6.836308     -5.232574     10.198667
  O      -6.853960     -6.285203     10.786489
  C      -7.321292     -3.885478     10.782669
  O      -7.105185     -2.848322     10.219024
  Cl     -8.118777     -4.021362     12.340042
  C      -4.806441     -5.380972      6.895217
  H      -1.642145     -1.492779      1.511577
  H      -2.175302      0.937957      1.614654
  H      -5.821814     -2.404390      2.128319
  H      -8.423632     -6.475802      3.558932
  H     -10.272947     -5.496471      4.916796
  H      -5.952177     -3.148424      4.324578
  H      -1.400638     -5.313487      6.923836
  H      -1.828983     -4.928167      9.354813
  H      -5.660021     -5.529729      6.232270
  N      -3.898553     -2.544219      4.968757
  H      -3.975075     -1.662750      4.452253
  H      -3.078616     -2.486678      5.578619
  H      -4.719478     -2.557312      5.604843
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670610-WszZ/orca E -7997.291689722170
  N      -3.422876     -3.504266      2.046875
  C      -2.673660     -4.247162      1.022228
  C      -2.398366     -5.650798      1.556749
  N      -3.557528     -6.134244      2.392039
  C      -4.748641     -6.495808      1.547428
  C      -6.011498     -6.437270      2.400411
  N      -5.959078     -5.211958      3.208262
  Mo     -4.160912     -4.468109      3.631932
  N      -3.308512     -5.609080      5.012956
  C      -2.445552     -6.705692      4.527023
  C      -3.117665     -7.275497      3.275683
  H      -2.357220     -7.497670      5.286709
  H      -1.423802     -6.352496      4.306756
  H      -4.020851     -7.823259      3.572350
  H      -2.459096     -7.953714      2.711599
  H      -6.891032     -6.435842      1.735368
  H      -6.100126     -7.325860      3.052286
  H      -4.816874     -5.743424      0.751185
  H      -4.603748     -7.484771      1.085346
  H      -1.711965     -3.765965      0.778263
  H      -3.260801     -4.278372      0.086686
  H      -1.524821     -5.627773      2.222764
  H      -2.195906     -6.368956      0.747112
  C      -3.683122     -2.137995      1.882561
  C      -2.667619     -1.175640      1.682095
  C      -2.951307      0.185932      1.742541
  C      -4.252338      0.594706      2.018610
  F      -4.505223      1.916842      2.151496
  C      -5.299713     -0.321593      2.164346
  C      -6.682679      0.050408      2.527744
  O      -7.631727     -0.716578      2.461729
  C      -6.978178      1.435486      3.144592
  O      -7.602907      2.306549      2.600237
  C      -6.490293      1.499076      4.621568
  O      -5.839288      0.607636      5.101357
  Cl     -6.963340      2.944005      5.481408
  C      -4.998462     -1.687583      2.050707
  C      -7.097277     -4.782662      3.903017
  C      -8.295946     -5.503771      4.026997
  C      -9.339368     -4.963441      4.779412
  C      -9.178498     -3.734352      5.404384
  F     -10.191195     -3.243060      6.145643
  C      -7.978056     -3.002726      5.328612
  C      -7.891813     -1.696380      6.038823
  O      -8.622081     -0.746819      5.835237
  C      -6.781113     -1.576392      7.101445
  O      -5.791404     -2.276919      7.095330
  C      -7.031656     -0.530031      8.212929
  O      -8.088933     -0.365414      8.734269
  Cl     -5.542100      0.318411      8.683798
  C      -6.953043     -3.543073      4.557781
  C      -3.500198     -5.425711      6.392387
  C      -2.418777     -5.289655      7.292357
  C      -2.639291     -5.081376      8.650615
  C      -3.947843     -5.014208      9.118041
  F      -4.155130     -4.783313     10.432474
  C      -5.047663     -5.160757      8.263507
  C      -6.443314     -5.098653      8.725001
  O      -7.410663     -5.026462      7.974032
  C      -6.821761     -5.225916     10.205757
  O      -6.839796     -6.286375     10.779431
  C      -7.287304     -3.882866     10.814034
  O      -7.062529     -2.839213     10.266533
  Cl     -8.073254     -4.035403     12.376245
  C      -4.801734     -5.366368      6.897168
  H      -1.637241     -1.497617      1.522288
  H      -2.169290      0.934673      1.614233
  H      -5.818475     -2.402885      2.140316
  H      -8.426750     -6.474267      3.549362
  H     -10.284566     -5.493869      4.896072
  H      -5.954132     -3.144577      4.327081
  H      -1.395263     -5.338174      6.916593
  H      -1.812577     -4.959108      9.350622
  H      -5.659271     -5.503572      6.236750
  N      -3.862189     -2.554594      4.985288
  H      -3.915659     -1.668789      4.473559
  H      -3.035258     -2.527924      5.588333
  H      -4.681818     -2.548567      5.622571
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670610-WszZ/orca E -7997.292532670665
  N      -3.419686     -3.506826      2.056822
  C      -2.673068     -4.246891      1.028769
  C      -2.400651     -5.651037      1.560368
  N      -3.563101     -6.134214      2.392230
  C      -4.752348     -6.496024      1.544328
  C      -6.017557     -6.438634      2.394592
  N      -5.965958     -5.213282      3.203025
  Mo     -4.171120     -4.471300      3.633215
  N      -3.309892     -5.610667      5.009637
  C      -2.447490     -6.706835      4.523296
  C      -3.123146     -7.276738      3.274278
  H      -2.358318     -7.498490      5.283250
  H      -1.426122     -6.353878      4.300937
  H      -4.026455     -7.822919      3.573534
  H      -2.466962     -7.955432      2.708025
  H      -6.895635     -6.436108      1.727636
  H      -6.107495     -7.327534      3.045716
  H      -4.819245     -5.743319      0.748277
  H      -4.605551     -7.484636      1.082150
  H      -1.711500     -3.766020      0.783973
  H      -3.262597     -4.275293      0.094555
  H      -1.529640     -5.629868      2.229634
  H      -2.196896     -6.368404      0.750441
  C      -3.681685     -2.140039      1.894659
  C      -2.665762     -1.178274      1.692684
  C      -2.949791      0.183411      1.747219
  C      -4.251849      0.593084      2.017425
  F      -4.505458      1.915704      2.141310
  C      -5.299400     -0.322717      2.163443
  C      -6.684746      0.050355      2.516270
  O      -7.630768     -0.721184      2.456968
  C      -6.987471      1.436156      3.127495
  O      -7.597678      2.309426      2.570160
  C      -6.509529      1.507672      4.607203
  O      -5.840251      0.631572      5.090075
  Cl     -7.008949      2.947892      5.461517
  C      -4.997380     -1.689485      2.058306
  C      -7.103189     -4.781356      3.899265
  C      -8.304124     -5.499130      4.018175
  C      -9.350584     -4.957192      4.764797
  C      -9.189740     -3.727548      5.388326
  F     -10.205332     -3.231151      6.122725
  C      -7.987875     -2.999356      5.317190
  C      -7.904583     -1.690998      6.028574
  O      -8.628721     -0.738885      5.816886
  C      -6.801481     -1.571832      7.103168
  O      -5.809221     -2.269060      7.093827
  C      -7.069182     -0.541751      8.222102
  O      -8.131673     -0.407990      8.743032
  Cl     -5.602505      0.338407      8.697194
  C      -6.955928     -3.541745      4.554510
  C      -3.496328     -5.424683      6.389334
  C      -2.410509     -5.307170      7.286839
  C      -2.623985     -5.101112      8.646607
  C      -3.930009     -5.018145      9.118611
  F      -4.130110     -4.791539     10.434915
  C      -5.034363     -5.146376      8.267032
  C      -6.428174     -5.072151      8.734070
  O      -7.397159     -4.995889      7.985768
  C      -6.802789     -5.215747     10.214339
  O      -6.819577     -6.283852     10.773956
  C      -7.269228     -3.881996     10.841569
  O      -7.043308     -2.829970     10.311402
  Cl     -8.061411     -4.059707     12.398577
  C      -4.795502     -5.350365      6.899207
  H      -1.635114     -1.501148      1.536569
  H      -2.167854      0.932071      1.617774
  H      -5.818775     -2.403441      2.145601
  H      -8.433743     -6.469453      3.539805
  H     -10.297392     -5.485747      4.876812
  H      -5.955359     -3.139765      4.331174
  H      -1.388859     -5.368442      6.907843
  H      -1.793477     -4.993496      9.344561
  H      -5.657465     -5.475676      6.242061
  N      -3.823943     -2.564030      5.003241
  H      -3.853801     -1.674636      4.495819
  H      -2.988769     -2.568187      5.596315
  H      -4.638670     -2.537898      5.644335
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670610-WszZ/orca E -7997.293246038873
  N      -3.416424     -3.510984      2.067345
  C      -2.668548     -4.245810      1.037801
  C      -2.401222     -5.651125      1.565379
  N      -3.567735     -6.133363      2.392337
  C      -4.754589     -6.494271      1.540181
  C      -6.022549     -6.439642      2.387113
  N      -5.972594     -5.215700      3.197775
  Mo     -4.181833     -4.474392      3.635503
  N      -3.312289     -5.615780      5.005085
  C      -2.448681     -6.708857      4.517451
  C      -3.127991     -7.278176      3.270954
  H      -2.357094     -7.500734      5.276937
  H      -1.428308     -6.354452      4.292830
  H      -4.031088     -7.823383      3.572618
  H      -2.474285     -7.956468      2.701376
  H      -6.898700     -6.435330      1.717627
  H      -6.113905     -7.329959      3.035966
  H      -4.819653     -5.740553      0.744924
  H      -4.605681     -7.482168      1.077125
  H      -1.706153     -3.764601      0.797223
  H      -3.256370     -4.269702      0.102261
  H      -1.533009     -5.633726      2.238221
  H      -2.196766     -6.367468      0.754806
  C      -3.680047     -2.143225      1.909437
  C      -2.663235     -1.182341      1.707695
  C      -2.947943      0.179393      1.758222
  C      -4.251363      0.589201      2.023439
  F      -4.505876      1.911927      2.141432
  C      -5.298695     -0.326787      2.170004
  C      -6.686152      0.045079      2.515320
  O      -7.632058     -0.726384      2.448756
  C      -6.999241      1.437955      3.102946
  O      -7.615197      2.296907      2.529639
  C      -6.542805      1.530129      4.588177
  O      -5.853883      0.677431      5.084813
  Cl     -7.109467      2.952011      5.432699
  C      -4.995893     -1.693523      2.069976
  C      -7.109711     -4.779717      3.893182
  C      -8.314668     -5.491421      4.005349
  C      -9.362970     -4.946268      4.746634
  C      -9.199811     -3.717539      5.371282
  F     -10.217663     -3.216089      6.099475
  C      -7.994758     -2.995085      5.306374
  C      -7.912886     -1.686232      6.020813
  O      -8.633807     -0.733239      5.803952
  C      -6.816327     -1.565298      7.106994
  O      -5.820641     -2.257295      7.097724
  C      -7.101942     -0.547207      8.229167
  O      -8.168395     -0.443174      8.750236
  Cl     -5.657457      0.361757      8.709992
  C      -6.957930     -3.541577      4.550762
  C      -3.493282     -5.429357      6.385115
  C      -2.403750     -5.333524      7.281017
  C      -2.610730     -5.133288      8.642652
  C      -3.914097     -5.036105      9.119246
  F      -4.107280     -4.817750     10.437938
  C      -5.022471     -5.144104      8.270097
  C      -6.414712     -5.065386      8.742952
  O      -7.384831     -4.956352      8.000281
  C      -6.784446     -5.203229     10.225072
  O      -6.810427     -6.272360     10.782528
  C      -7.234755     -3.867329     10.858051
  O      -6.990292     -2.815389     10.336804
  Cl     -8.036066     -4.044292     12.411157
  C      -4.789987     -5.340853      6.900093
  H      -1.632406     -1.505988      1.554483
  H      -2.166354      0.928397      1.628481
  H      -5.818443     -2.406554      2.153733
  H      -8.445431     -6.460523      3.524702
  H     -10.312603     -5.470964      4.852731
  H      -5.956113     -3.134888      4.335527
  H      -1.383962     -5.408035      6.899337
  H      -1.776858     -5.043151      9.339108
  H      -5.655985     -5.454300      6.245956
  N      -3.785115     -2.572869      5.023393
  H      -3.790681     -1.681217      4.519264
  H      -2.942105     -2.606538      5.604145
  H      -4.591485     -2.525710      5.670137
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670610-WszZ/orca E -7997.293953424556
  N      -3.415524     -3.516784      2.077754
  C      -2.660543     -4.243338      1.049722
  C      -2.400267     -5.650889      1.571716
  N      -3.571326     -6.132330      2.391843
  C      -4.754802     -6.491502      1.534114
  C      -6.025774     -6.443069      2.377311
  N      -5.978962     -5.222802      3.192766
  Mo     -4.193661     -4.478634      3.638332
  N      -3.316291     -5.625309      4.999167
  C      -2.450051     -6.712976      4.509527
  C      -3.132533     -7.280681      3.265103
  H      -2.354501     -7.505680      5.267747
  H      -1.431189     -6.355577      4.282674
  H      -4.035232     -7.825604      3.568399
  H      -2.481186     -7.957654      2.691255
  H      -6.899647     -6.436566      1.704846
  H      -6.117747     -7.336509      3.021671
  H      -4.818144     -5.735615      0.740758
  H      -4.602801     -7.477927      1.068797
  H      -1.696240     -3.760536      0.820364
  H      -3.240800     -4.260878      0.109174
  H      -1.534927     -5.639297      2.248141
  H      -2.195596     -6.365617      0.759841
  C      -3.682025     -2.147909      1.925129
  C      -2.665646     -1.185256      1.728994
  C      -2.953125      0.176003      1.778769
  C      -4.258957      0.583466      2.036619
  F      -4.516936      1.905679      2.150934
  C      -5.305243     -0.334406      2.177671
  C      -6.697199      0.035772      2.506672
  O      -7.639883     -0.739259      2.433658
  C      -7.021606      1.427536      3.090441
  O      -7.631294      2.284009      2.506560
  C      -6.571350      1.533104      4.576529
  O      -5.867607      0.696743      5.079855
  Cl     -7.161478      2.952723      5.410229
  C      -4.999358     -1.700781      2.079581
  C      -7.117304     -4.781616      3.884244
  C      -8.327757     -5.484845      3.987624
  C      -9.376711     -4.935178      4.724328
  C      -9.209352     -3.709063      5.353347
  F     -10.228996     -3.203666      6.076359
  C      -7.999404     -2.994276      5.297025
  C      -7.918302     -1.687286      6.016928
  O      -8.637920     -0.734140      5.796925
  C      -6.828035     -1.562478      7.113509
  O      -5.826876     -2.246305      7.107866
  C      -7.131354     -0.552796      8.235650
  O      -8.200925     -0.473497      8.755927
  Cl     -5.708231      0.385124      8.719345
  C      -6.960324     -3.547029      4.546704
  C      -3.490388     -5.437384      6.379590
  C      -2.397005     -5.366028      7.273401
  C      -2.596482     -5.164951      8.636010
  C      -3.896200     -5.042392      9.116808
  F      -4.080470     -4.821225     10.436224
  C      -5.008911     -5.126785      8.270367
  C      -6.399174     -5.027146      8.746110
  O      -7.369969     -4.923057      8.003745
  C      -6.769312     -5.172926     10.227200
  O      -6.803295     -6.247116     10.775010
  C      -7.201557     -3.839692     10.877150
  O      -6.932497     -2.783709     10.376947
  Cl     -8.024180     -4.028626     12.418308
  C      -4.783591     -5.326128      6.899649
  H      -1.633646     -1.507341      1.580676
  H      -2.172633      0.926810      1.652727
  H      -5.822487     -2.414184      2.153900
  H      -8.461946     -6.451338      3.502475
  H     -10.330326     -5.454127      4.822864
  H      -5.958023     -3.132655      4.339874
  H      -1.379693     -5.460121      6.889365
  H      -1.758991     -5.093590      9.330334
  H      -5.654010     -5.424716      6.248802
  N      -3.749896     -2.581061      5.045707
  H      -3.731566     -1.688486      4.543610
  H      -2.898953     -2.641246      5.612588
  H      -4.544813     -2.514291      5.699447
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670610-WszZ/orca E -7997.294700693397
  N      -3.416152     -3.522834      2.086909
  C      -2.652483     -4.240207      1.061888
  C      -2.399718     -5.650659      1.577487
  N      -3.574128     -6.131464      2.390715
  C      -4.753888     -6.488604      1.527776
  C      -6.027406     -6.448040      2.367464
  N      -5.984113     -5.233137      3.188900
  Mo     -4.204792     -4.483157      3.641386
  N      -3.320301     -5.637350      4.993196
  C      -2.450980     -6.717788      4.500278
  C      -3.136599     -7.283155      3.257901
  H      -2.350000     -7.511771      5.256551
  H      -1.434051     -6.356388      4.270814
  H      -4.038672     -7.828209      3.562659
  H      -2.487767     -7.958503      2.679310
  H      -6.899046     -6.439018      1.692120
  H      -6.119530     -7.345546      3.006051
  H      -4.815898     -5.730149      0.736757
  H      -4.598420     -7.473288      1.059731
  H      -1.685654     -3.755681      0.847188
  H      -3.222094     -4.250217      0.114615
  H      -1.536035     -5.646069      2.255826
  H      -2.196465     -6.363553      0.763699
  C      -3.685297     -2.152285      1.940541
  C      -2.669675     -1.186918      1.753917
  C      -2.960919      0.173583      1.806640
  C      -4.269507      0.577127      2.057911
  F      -4.531940      1.898353      2.172703
  C      -5.314298     -0.343657      2.190526
  C      -6.710872      0.023390      2.503878
  O      -7.650776     -0.753728      2.417198
  C      -7.046897      1.414410      3.082545
  O      -7.656760      2.264699      2.489599
  C      -6.598637      1.537223      4.567740
  O      -5.886545      0.713902      5.080109
  Cl     -7.202452      2.960704      5.386265
  C      -5.004523     -1.708875      2.089043
  C      -7.124799     -4.785326      3.873501
  C      -8.342111     -5.477694      3.966228
  C      -9.390572     -4.921402      4.698652
  C      -9.217411     -3.698973      5.334203
  F     -10.238553     -3.189933      6.052249
  C      -8.001061     -2.993501      5.288206
  C      -7.919446     -1.689655      6.013744
  O      -8.640006     -0.737381      5.792179
  C      -6.835903     -1.558475      7.119442
  O      -5.827714     -2.231748      7.122911
  C      -7.156959     -0.550049      8.236078
  O      -8.228488     -0.489852      8.755883
  Cl     -5.753003      0.415938      8.718659
  C      -6.962944     -3.555627      4.542420
  C      -3.486343     -5.449370      6.374455
  C      -2.389596     -5.401690      7.266181
  C      -2.581561     -5.199822      8.629688
  C      -3.877132     -5.054144      9.115183
  F      -4.052653     -4.834171     10.435899
  C      -4.993858     -5.118086      8.272113
  C      -6.381720     -5.005502      8.752405
  O      -7.355430     -4.908049      8.012903
  C      -6.747717     -5.139367     10.235510
  O      -6.783892     -6.210830     10.788949
  C      -7.173993     -3.803257     10.882023
  O      -6.889276     -2.749385     10.386508
  Cl     -8.015148     -3.986425     12.414391
  C      -4.775743     -5.317837      6.900210
  H      -1.636191     -1.506240      1.610218
  H      -2.181934      0.927005      1.686869
  H      -5.827563     -2.423647      2.150760
  H      -8.481975     -6.440438      3.475046
  H     -10.349316     -5.432484      4.788409
  H      -5.962033     -3.131672      4.343695
  H      -1.375026     -5.514643      6.879935
  H      -1.740766     -5.146913      9.321698
  H      -5.650406     -5.404611      6.253174
  N      -3.719451     -2.585504      5.066738
  H      -3.678933     -1.694114      4.564028
  H      -2.860892     -2.666962      5.618778
  H      -4.500150     -2.500216      5.729371
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670610-WszZ/orca E -7997.291683647967
  N      -3.404207     -3.502473      2.075301
  C      -2.635717     -4.242146      1.031383
  C      -2.377399     -5.673924      1.536763
  N      -3.560659     -6.167639      2.361618
  C      -4.758715     -6.528636      1.491045
  C      -6.044411     -6.474443      2.344556
  N      -5.992291     -5.237652      3.184512
  Mo     -4.198351     -4.480797      3.647160
  N      -3.305938     -5.651726      5.013089
  C      -2.427798     -6.758235      4.509083
  C      -3.118914     -7.325160      3.247379
  H      -2.333342     -7.553773      5.264162
  H      -1.408418     -6.401869      4.282285
  H      -4.023874     -7.866033      3.551478
  H      -2.469751     -8.003602      2.673249
  H      -6.917819     -6.459991      1.672000
  H      -6.140750     -7.369880      2.985115
  H      -4.820679     -5.769743      0.700344
  H      -4.607760     -7.513314      1.022685
  H      -1.668289     -3.760320      0.813399
  H      -3.211192     -4.248538      0.088233
  H      -1.510112     -5.670053      2.210851
  H      -2.176217     -6.380894      0.717505
  C      -3.671088     -2.116542      1.918844
  C      -2.652904     -1.153732      1.734878
  C      -2.938945      0.207417      1.789143
  C      -4.245071      0.616136      2.041464
  F      -4.499493      1.938421      2.161286
  C      -5.294758     -0.299897      2.169624
  C      -6.691007      0.068269      2.487851
  O      -7.631288     -0.706990      2.389800
  C      -7.026712      1.454776      3.081143
  O      -7.631732      2.311714      2.493230
  C      -6.601270      1.557593      4.576295
  O      -5.903788      0.724285      5.095834
  Cl     -7.219085      2.969751      5.402191
  C      -4.991771     -1.665724      2.062782
  C      -7.141386     -4.784142      3.877550
  C      -8.357110     -5.481080      3.967510
  C      -9.414350     -4.929744      4.693042
  C      -9.256040     -3.704665      5.325773
  F     -10.285547     -3.198619      6.034487
  C      -8.046247     -2.988838      5.288827
  C      -7.971957     -1.683276      6.007115
  O      -8.687085     -0.727203      5.784110
  C      -6.894934     -1.559921      7.114513
  O      -5.884089     -2.231487      7.123342
  C      -7.227878     -0.553887      8.231035
  O      -8.303537     -0.499964      8.740995
  Cl     -5.832130      0.415055      8.723316
  C      -6.998816     -3.541870      4.557696
  C      -3.469901     -5.471250      6.410507
  C      -2.371221     -5.426291      7.299546
  C      -2.560943     -5.228175      8.664161
  C      -3.856171     -5.080432      9.150613
  F      -4.031395     -4.858934     10.471265
  C      -4.973661     -5.141336      8.308500
  C      -6.359101     -5.017419      8.790995
  O      -7.333559     -4.904515      8.054060
  C      -6.718004     -5.134986     10.277005
  O      -6.763659     -6.198480     10.842550
  C      -7.123219     -3.778973     10.900315
  O      -6.828031     -2.737043     10.380339
  Cl     -7.955975     -3.918794     12.440627
  C      -4.759312     -5.341273      6.937301
  H      -1.619874     -1.475827      1.594112
  H      -2.156382      0.957436      1.672604
  H      -5.817632     -2.377549      2.123745
  H      -8.490211     -6.444511      3.476747
  H     -10.370294     -5.446598      4.777315
  H      -6.004626     -3.115283      4.364765
  H      -1.357636     -5.537265      6.910763
  H      -1.719451     -5.176562      9.355199
  H      -5.635304     -5.423279      6.291462
  N      -3.751284     -2.563915      5.083130
  H      -3.717420     -1.666983      4.583980
  H      -2.895775     -2.640115      5.642829
  H      -4.548295     -2.485555      5.746021
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670610-WszZ/orca E -7997.295295053327
  N      -3.404029     -3.503471      2.092194
  C      -2.651610     -4.235103      1.047868
  C      -2.396153     -5.662325      1.546445
  N      -3.567855     -6.155687      2.368878
  C      -4.756442     -6.516491      1.503642
  C      -6.037775     -6.469136      2.347365
  N      -5.991931     -5.244537      3.181706
  Mo     -4.207329     -4.482680      3.652208
  N      -3.312525     -5.659174      5.007906
  C      -2.445335     -6.755711      4.500595
  C      -3.131981     -7.311246      3.243194
  H      -2.352937     -7.554970      5.251743
  H      -1.425869     -6.399594      4.276001
  H      -4.037822     -7.852628      3.542946
  H      -2.483117     -7.986965      2.665696
  H      -6.908176     -6.453341      1.671452
  H      -6.134481     -7.365654      2.985467
  H      -4.817104     -5.759035      0.711704
  H      -4.601945     -7.502126      1.038698
  H      -1.683558     -3.755518      0.829070
  H      -3.230957     -4.233708      0.107323
  H      -1.525194     -5.665015      2.215206
  H      -2.203445     -6.366481      0.723077
  C      -3.663133     -2.120876      1.936972
  C      -2.640943     -1.162253      1.759846
  C      -2.926539      0.199716      1.816543
  C      -4.234404      0.609360      2.065269
  F      -4.489149      1.931631      2.185851
  C      -5.285820     -0.306173      2.187351
  C      -6.685249      0.060314      2.495502
  O      -7.624416     -0.714332      2.383490
  C      -7.029714      1.443610      3.089235
  O      -7.622227      2.304156      2.493748
  C      -6.618978      1.545820      4.587693
  O      -5.933195      0.708459      5.114198
  Cl     -7.225579      2.969923      5.402420
  C      -4.982239     -1.670743      2.076656
  C      -7.148037     -4.795390      3.859168
  C      -8.364102     -5.492660      3.925265
  C      -9.430323     -4.945920      4.641268
  C      -9.279654     -3.725302      5.286165
  F     -10.318481     -3.225993      5.985575
  C      -8.067836     -3.009660      5.268101
  C      -8.000816     -1.711737      5.998901
  O      -8.711783     -0.753723      5.770248
  C      -6.931936     -1.583833      7.117395
  O      -5.913879     -2.241059      7.136237
  C      -7.281928     -0.583444      8.233913
  O      -8.357664     -0.551248      8.747056
  Cl     -5.903871      0.409711      8.728757
  C      -7.015281     -3.562584      4.544282
  C      -3.460414     -5.483313      6.403274
  C      -2.355602     -5.467052      7.284826
  C      -2.534385     -5.266852      8.651049
  C      -3.823490     -5.086869      9.144932
  F      -3.985085     -4.861429     10.466584
  C      -4.946909     -5.119650      8.308085
  C      -6.328997     -4.961122      8.791199
  O      -7.300915     -4.834033      8.053401
  C      -6.694639     -5.068634     10.275928
  O      -6.780316     -6.130989     10.839916
  C      -7.050842     -3.701304     10.903168
  O      -6.707624     -2.669664     10.392553
  Cl     -7.903839     -3.815703     12.434861
  C      -4.742596     -5.324692      6.936696
  H      -1.608203     -1.486450      1.621631
  H      -2.143276      0.949699      1.703873
  H      -5.808743     -2.382588      2.128541
  H      -8.491147     -6.451199      3.422797
  H     -10.387698     -5.462857      4.708390
  H      -6.025007     -3.125412      4.365110
  H      -1.346908     -5.601769      6.890631
  H      -1.688356     -5.237452      9.337943
  H      -5.623233     -5.387291      6.294744
  N      -3.747859     -2.572638      5.104674
  H      -3.697894     -1.676732      4.607855
  H      -2.887724     -2.663042      5.654980
  H      -4.534513     -2.485046      5.772199
