77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8049.367474963554
  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
  N      -5.168352     -1.816212      5.839712
  H      -4.461420     -1.076167      5.912216
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8049.703393903136
  N      -3.587254     -3.563483      2.180102
  C      -2.657417     -4.056652      1.186562
  C      -2.225434     -5.437865      1.679703
  N      -3.313005     -5.984063      2.520244
  C      -4.444552     -6.428706      1.654850
  C      -5.741614     -6.470955      2.467630
  N      -5.719088     -5.289324      3.301371
  Mo     -4.111303     -4.360841      3.848317
  N      -3.336327     -5.679811      4.996830
  C      -2.294086     -6.617041      4.627380
  C      -2.797042     -7.148481      3.287272
  H      -2.201420     -7.426908      5.357439
  H      -1.319791     -6.117619      4.528183
  H      -3.616082     -7.849256      3.473647
  H      -2.011577     -7.662498      2.726196
  H      -6.602288     -6.472418      1.789774
  H      -5.803342     -7.369500      3.100584
  H      -4.570473     -5.720379      0.830290
  H      -4.215651     -7.411146      1.231048
  H      -1.783153     -3.405803      1.077172
  H      -3.155895     -4.098086      0.207678
  H      -1.327162     -5.350598      2.299484
  H      -2.016422     -6.108760      0.839826
  C      -4.024671     -2.246267      2.121005
  C      -3.161037     -1.148975      1.918051
  C      -3.626428      0.147828      2.012949
  C      -4.941137      0.385407      2.384675
  F      -5.353997      1.652039      2.542512
  C      -5.842311     -0.663489      2.561865
  C      -7.216042     -0.485014      3.096702
  O      -8.084084     -1.312568      2.929798
  C      -7.473069      0.743762      3.992131
  O      -8.418047      1.473472      3.801178
  C      -6.485614      0.986438      5.100335
  O      -5.479717      0.332768      5.332760
  Cl     -6.811446      2.452133      5.954266
  C      -5.389337     -1.974658      2.332196
  C      -6.843157     -4.795934      3.921231
  C      -8.146315     -5.308517      3.981916
  C      -9.094367     -4.646658      4.748087
  C      -8.776093     -3.504412      5.468843
  F      -9.712353     -2.939477      6.249096
  C      -7.486651     -2.955823      5.436201
  C      -7.060828     -1.716499      6.141340
  O      -7.751180     -0.690274      6.159657
  C      -5.678049     -1.719172      6.691199
  O      -4.806441     -2.660398      6.433948
  C      -5.286758     -0.570142      7.547136
  O      -5.953001      0.249330      8.099373
  Cl     -3.543965     -0.548046      7.737827
  C      -6.573516     -3.618261      4.629243
  C      -3.697930     -5.532707      6.327244
  C      -2.740074     -5.361242      7.347338
  C      -3.132338     -5.129436      8.650284
  C      -4.482688     -5.054573      8.958340
  F      -4.848709     -4.788056     10.222429
  C      -5.460462     -5.279234      7.987432
  C      -6.905955     -5.197510      8.251569
  O      -7.752640     -5.431638      7.416991
  C      -7.322748     -4.661222      9.626814
  O      -7.751604     -5.300842     10.542165
  C      -7.183600     -3.134513      9.622171
  O      -6.315247     -2.547850      9.033993
  Cl     -8.453885     -2.331077     10.461135
  C      -5.049898     -5.549338      6.676450
  H      -2.119175     -1.309578      1.678794
  H      -2.972320      0.989537      1.841367
  H      -6.141067     -2.757607      2.277615
  H      -8.425039     -6.208553      3.455267
  H     -10.104153     -5.022491      4.814687
  H      -5.555385     -3.175881      4.509251
  H      -1.685266     -5.409285      7.114786
  H      -2.406083     -4.984565      9.435979
  H      -5.821901     -5.821459      5.964778
  N      -4.754230     -2.770406      5.102739
  N      -5.144324     -1.810781      5.836098
  H      -4.427910     -1.068055      5.900061
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8049.932131066190
  N      -3.590606     -3.567739      2.160376
  C      -2.659028     -4.064805      1.169106
  C      -2.224315     -5.443230      1.668355
  N      -3.310760     -5.990412      2.512611
  C      -4.443013     -6.442241      1.649381
  C      -5.739687     -6.484914      2.462251
  N      -5.723565     -5.299183      3.292116
  Mo     -4.113631     -4.362722      3.835595
  N      -3.332053     -5.678095      4.991443
  C      -2.286904     -6.613127      4.621858
  C      -2.790161     -7.151040      3.284547
  H      -2.190572     -7.420611      5.355060
  H      -1.313690     -6.111185      4.519119
  H      -3.607117     -7.853837      3.474495
  H      -2.003411     -7.664912      2.723430
  H      -6.600593     -6.491833      1.783496
  H      -5.798260     -7.382119      3.098554
  H      -4.571037     -5.737080      0.822091
  H      -4.210782     -7.426371      1.228974
  H      -1.784935     -3.412900      1.057223
  H      -3.157405     -4.111158      0.189754
  H      -1.325998     -5.351229      2.288158
  H      -2.013580     -6.117792      0.830849
  C      -4.031671     -2.251115      2.099971
  C      -3.165621     -1.154811      1.896333
  C      -3.623169      0.144109      1.995452
  C      -4.933287      0.382003      2.375888
  F      -5.341912      1.650635      2.543910
  C      -5.837590     -0.664901      2.554324
  C      -7.200509     -0.469071      3.106298
  O      -8.092002     -1.277290      2.950385
  C      -7.409319      0.759457      4.016706
  O      -8.338506      1.514375      3.847926
  C      -6.390974      0.967985      5.115517
  O      -5.399887      0.284472      5.328665
  Cl     -6.663214      2.434913      5.989137
  C      -5.395505     -1.980043      2.315925
  C      -6.851789     -4.806576      3.910279
  C      -8.154144     -5.324641      3.973002
  C      -9.108350     -4.663356      4.735758
  C      -8.798044     -3.516226      5.452669
  F      -9.740922     -2.954331      6.228447
  C      -7.510371     -2.959249      5.422741
  C      -7.109940     -1.704916      6.134938
  O      -7.815722     -0.696087      6.140114
  C      -5.732835     -1.678743      6.730946
  O      -4.803671     -2.656680      6.471998
  C      -5.372366     -0.520749      7.593664
  O      -6.065298      0.286856      8.133439
  Cl     -3.627427     -0.471704      7.811946
  C      -6.590659     -3.625683      4.613598
  C      -3.692517     -5.527750      6.323663
  C      -2.731061     -5.348092      7.340996
  C      -3.117205     -5.114073      8.646598
  C      -4.466564     -5.046040      8.961657
  F      -4.825424     -4.778452     10.228733
  C      -5.449472     -5.278573      7.996475
  C      -6.895901     -5.205436      8.270054
  O      -7.746805     -5.448134      7.438488
  C      -7.320351     -4.671791      9.646621
  O      -7.744391     -5.321550     10.560452
  C      -7.201029     -3.141155      9.653268
  O      -6.336731     -2.539833      9.070948
  Cl     -8.484117     -2.358395     10.498277
  C      -5.043735     -5.549872      6.681417
  H      -2.123536     -1.319604      1.654637
  H      -2.965390      0.984986      1.824034
  H      -6.149720     -2.761345      2.266412
  H      -8.429160     -6.229589      3.448929
  H     -10.117688     -5.044805      4.801972
  H      -5.564222     -3.179914      4.489922
  H      -1.675836     -5.392025      7.103160
  H      -2.386294     -4.963238      9.428976
  H      -5.818120     -5.828214      5.973911
  N      -4.750556     -2.766987      5.085350
  N      -5.155651     -1.776481      5.816844
  H      -4.437344     -1.023693      5.872268
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8050.091254327855
  N      -3.576918     -3.583656      2.158114
  C      -2.648243     -4.086919      1.165318
  C      -2.222873     -5.470072      1.659114
  N      -3.312361     -6.014953      2.503723
  C      -4.450726     -6.457147      1.640505
  C      -5.746587     -6.494021      2.454077
  N      -5.725422     -5.310433      3.288793
  Mo     -4.103396     -4.384863      3.833951
  N      -3.325593     -5.713030      4.987105
  C      -2.286990     -6.652896      4.609113
  C      -2.797082     -7.182538      3.271423
  H      -2.193610     -7.464197      5.339536
  H      -1.310246     -6.156892      4.505138
  H      -3.618402     -7.881080      3.460431
  H      -2.014446     -7.699423      2.705497
  H      -6.608436     -6.493397      1.775151
  H      -5.809707     -7.394135      3.087087
  H      -4.574943     -5.747751      0.815885
  H      -4.224590     -7.442010      1.215969
  H      -1.768577     -3.440916      1.055038
  H      -3.147648     -4.126888      0.185523
  H      -1.323201     -5.386291      2.278945
  H      -2.017146     -6.143770      0.818598
  C      -4.009639     -2.259163      2.101540
  C      -3.132689     -1.168985      1.903386
  C      -3.573968      0.138493      1.997854
  C      -4.884934      0.397711      2.363870
  F      -5.277310      1.675302      2.517151
  C      -5.807164     -0.634385      2.540589
  C      -7.185062     -0.406652      3.062806
  O      -8.071117     -1.219207      2.884297
  C      -7.483234      0.849184      3.933679
  O      -8.427599      1.550282      3.653846
  C      -6.597579      1.196394      5.121730
  O      -5.598049      0.613838      5.509201
  Cl     -7.069971      2.693525      5.849267
  C      -5.374698     -1.963729      2.311787
  C      -6.852786     -4.812122      3.910564
  C      -8.159262     -5.323235      3.973103
  C      -9.110969     -4.657374      4.740013
  C      -8.794134     -3.513472      5.461338
  F      -9.735409     -2.949244      6.238893
  C      -7.501879     -2.963206      5.433953
  C      -7.101826     -1.704071      6.155504
  O      -7.805552     -0.700004      6.153729
  C      -5.725334     -1.669629      6.785352
  O      -4.759027     -2.689716      6.526480
  C      -5.370571     -0.510636      7.643610
  O      -6.074193      0.296172      8.172298
  Cl     -3.621239     -0.459655      7.877801
  C      -6.587278     -3.636352      4.616823
  C      -3.682232     -5.564818      6.322061
  C      -2.713999     -5.392767      7.336114
  C      -3.090269     -5.159422      8.645724
  C      -4.437792     -5.084447      8.968150
  F      -4.786235     -4.817252     10.239412
  C      -5.428772     -5.309105      8.008086
  C      -6.874231     -5.226944      8.292566
  O      -7.734157     -5.464729      7.465385
  C      -7.296373     -4.692132      9.671675
  O      -7.722138     -5.347277     10.583836
  C      -7.176593     -3.158205      9.690430
  O      -6.309978     -2.552102      9.112410
  Cl     -8.460627     -2.380603     10.545422
  C      -5.032303     -5.580388      6.687946
  H      -2.090161     -1.345926      1.665605
  H      -2.902154      0.970503      1.827218
  H      -6.139239     -2.734881      2.255801
  H      -8.440997     -6.226462      3.445455
  H     -10.123953     -5.033895      4.805398
  H      -5.545927     -3.198216      4.490222
  H      -1.659059     -5.441936      7.091337
  H      -2.352627     -5.014326      9.425138
  H      -5.812423     -5.851950      5.983127
  N      -4.710633     -2.792194      5.088160
  N      -5.114747     -1.776885      5.821367
  H      -4.387392     -1.026390      5.870342
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8050.210784368687
  N      -3.582145     -3.587822      2.139398
  C      -2.650750     -4.094711      1.149333
  C      -2.221821     -5.474345      1.647943
  N      -3.309738     -6.022551      2.495829
  C      -4.448695     -6.472878      1.634278
  C      -5.744020     -6.512282      2.447744
  N      -5.732612     -5.325035      3.279490
  Mo     -4.107350     -4.388927      3.822419
  N      -3.321084     -5.714358      4.984217
  C      -2.278551     -6.650464      4.603546
  C      -2.788399     -7.186354      3.268388
  H      -2.180290     -7.459878      5.336684
  H      -1.303253     -6.150928      4.495787
  H      -3.607003     -7.887943      3.460444
  H      -2.003935     -7.701842      2.701541
  H      -6.606048     -6.517951      1.767459
  H      -5.802656     -7.412043      3.083233
  H      -4.575269     -5.765964      0.807417
  H      -4.217696     -7.459032      1.212368
  H      -1.771524     -3.446789      1.037291
  H      -3.149665     -4.139770      0.168687
  H      -1.322370     -5.385414      2.268335
  H      -2.013312     -6.151301      0.809465
  C      -4.018151     -2.263125      2.079454
  C      -3.137569     -1.174152      1.880857
  C      -3.567216      0.136902      1.977226
  C      -4.873695      0.399915      2.349754
  F      -5.259659      1.680292      2.512142
  C      -5.801429     -0.626950      2.528075
  C      -7.166002     -0.371296      3.066971
  O      -8.078179     -1.159834      2.903416
  C      -7.416852      0.890658      3.948332
  O      -8.348723      1.612217      3.680517
  C      -6.504450      1.223007      5.131803
  O      -5.517910      0.620034      5.508921
  Cl     -6.938299      2.730344      5.868286
  C      -5.382577     -1.962723      2.292465
  C      -6.866799     -4.829938      3.899738
  C      -8.171092     -5.349878      3.963633
  C      -9.129094     -4.685897      4.728941
  C      -8.819489     -3.537346      5.447723
  F      -9.767094     -2.977572      6.223286
  C      -7.529054     -2.979117      5.420841
  C      -7.151715     -1.707906      6.150304
  O      -7.871147     -0.721150      6.137453
  C      -5.776346     -1.640896      6.821925
  O      -4.753004     -2.686171      6.568876
  C      -5.453079     -0.475604      7.683329
  O      -6.186336      0.312290      8.199335
  Cl     -3.701070     -0.387400      7.943664
  C      -6.612738     -3.652412      4.601664
  C      -3.676787     -5.563722      6.321461
  C      -2.704152     -5.382202      7.331710
  C      -3.072807     -5.146407      8.644264
  C      -4.419341     -5.078974      8.973998
  F      -4.760087     -4.809949     10.248342
  C      -5.415853     -5.312377      8.020680
  C      -6.861326     -5.238075      8.316633
  O      -7.727025     -5.485546      7.495240
  C      -7.292172     -4.704378      9.696380
  O      -7.712262     -5.370513     10.605547
  C      -7.195713     -3.165570      9.729602
  O      -6.334366     -2.542382      9.160433
  Cl     -8.494420     -2.413373     10.593187
  C      -5.025497     -5.585673      6.696551
  H      -2.094605     -1.357660      1.641999
  H      -2.888835      0.966062      1.806611
  H      -6.151713     -2.730343      2.242537
  H      -8.448295     -6.258591      3.438039
  H     -10.141520     -5.069198      4.795039
  H      -5.558850     -3.208062      4.471260
  H      -1.648789     -5.426270      7.080143
  H      -2.329759     -4.994325      9.419828
  H      -5.808299     -5.863527      5.995968
  N      -4.702312     -2.791473      5.074015
  N      -5.123907     -1.748080      5.805543
  H      -4.398979     -0.987062      5.847647
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8050.295753768262
  N      -3.576206     -3.588185      2.126663
  C      -2.644307     -4.102630      1.139099
  C      -2.220996     -5.483302      1.637959
  N      -3.311149     -6.031685      2.486742
  C      -4.453893     -6.479517      1.624983
  C      -5.749294     -6.515733      2.437525
  N      -5.741648     -5.328059      3.270661
  Mo     -4.105332     -4.393845      3.815253
  N      -3.318823     -5.726124      4.982870
  C      -2.278661     -6.663550      4.594886
  C      -2.791464     -7.197685      3.260665
  H      -2.180568     -7.474233      5.327960
  H      -1.301512     -6.166614      4.484838
  H      -3.612100     -7.897558      3.452919
  H      -2.008581     -7.714784      2.690850
  H      -6.611115     -6.519700      1.755259
  H      -5.809523     -7.417376      3.071821
  H      -4.577230     -5.770853      0.798627
  H      -4.224126     -7.466830      1.202033
  H      -1.761260     -3.458113      1.027870
  H      -3.142223     -4.146779      0.157053
  H      -1.321695     -5.397424      2.260009
  H      -2.013438     -6.162033      0.799380
  C      -4.008707     -2.259349      2.067108
  C      -3.118703     -1.176571      1.875274
  C      -3.538897      0.139433      1.974864
  C      -4.848530      0.407439      2.340878
  F      -5.230532      1.691119      2.503882
  C      -5.784705     -0.615258      2.509744
  C      -7.156250     -0.356079      3.030914
  O      -8.071842     -1.138172      2.850779
  C      -7.432103      0.905875      3.908312
  O      -8.358739      1.622811      3.614531
  C      -6.553373      1.240629      5.126048
  O      -5.585316      0.629929      5.530827
  Cl     -7.014084      2.743802      5.861979
  C      -5.370911     -1.950385      2.275015
  C      -6.881099     -4.830476      3.891435
  C      -8.186755     -5.350183      3.954651
  C      -9.144405     -4.682402      4.722467
  C      -8.831573     -3.533911      5.443787
  F      -9.780155     -2.974827      6.220824
  C      -7.538181     -2.978409      5.417523
  C      -7.167222     -1.702000      6.158411
  O      -7.890813     -0.724223      6.138845
  C      -5.788501     -1.615666      6.866016
  O      -4.718927     -2.688227      6.621244
  C      -5.483654     -0.448809      7.730479
  O      -6.241507      0.322808      8.235379
  Cl     -3.728379     -0.336178      8.018129
  C      -6.630737     -3.655408      4.593077
  C      -3.672162     -5.575600      6.323331
  C      -2.693233     -5.393702      7.329161
  C      -3.051671     -5.156212      8.645234
  C      -4.396884     -5.087474      8.982187
  F      -4.728240     -4.816700     10.259874
  C      -5.400475     -5.320170      8.035488
  C      -6.844393     -5.242257      8.343625
  O      -7.718538     -5.491754      7.529515
  C      -7.280689     -4.707471      9.723814
  O      -7.699885     -5.383180     10.627788
  C      -7.197828     -3.164433      9.775078
  O      -6.337622     -2.529163      9.217513
  Cl     -8.506235     -2.431648     10.650193
  C      -5.018890     -5.595655      6.707488
  H      -2.074383     -1.368656      1.640860
  H      -2.852620      0.965788      1.810366
  H      -6.143324     -2.715132      2.220732
  H      -8.467276     -6.260201      3.428097
  H     -10.159292     -5.064455      4.789255
  H      -5.558590     -3.213536      4.459261
  H      -1.638009     -5.438785      7.069567
  H      -2.301946     -5.003971      9.416940
  H      -5.806434     -5.871563      6.010060
  N      -4.667346     -2.794521      5.068614
  N      -5.097077     -1.723232      5.801818
  H      -4.371838     -0.960979      5.838678
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8050.356353613664
  N      -3.580242     -3.587632      2.113922
  C      -2.646016     -4.106212      1.129444
  C      -2.222001     -5.485426      1.629525
  N      -3.311068     -6.039167      2.479618
  C      -4.455317     -6.491140      1.618876
  C      -5.749913     -6.530670      2.431352
  N      -5.753012     -5.342075      3.264356
  Mo     -4.109892     -4.399985      3.809239
  N      -3.315394     -5.734268      4.983930
  C      -2.272914     -6.667241      4.588231
  C      -2.786414     -7.203508      3.255815
  H      -2.170131     -7.478081      5.321640
  H      -1.296686     -6.167840      4.475139
  H      -3.605337     -7.905694      3.449057
  H      -2.002900     -7.718385      2.682935
  H      -6.611577     -6.538471      1.747408
  H      -5.806510     -7.434024      3.064974
  H      -4.579223     -5.781918      0.792629
  H      -4.221572     -7.478478      1.195593
  H      -1.761970     -3.461478      1.018679
  H      -3.142572     -4.152208      0.146038
  H      -1.323427     -5.397808      2.253237
  H      -2.012034     -6.165670      0.791687
  C      -4.013396     -2.256319      2.053268
  C      -3.116166     -1.177990      1.864140
  C      -3.522367      0.142502      1.966100
  C      -4.829306      0.415979      2.334956
  F      -5.204531      1.702415      2.505571
  C      -5.771980     -0.600533      2.504728
  C      -7.133980     -0.317935      3.033663
  O      -8.068099     -1.081383      2.867257
  C      -7.388152      0.960926      3.900264
  O      -8.307009      1.681531      3.596437
  C      -6.502390      1.314912      5.121168
  O      -5.544144      0.701817      5.540533
  Cl     -6.958419      2.833832      5.832814
  C      -5.372550     -1.939643      2.264778
  C      -6.901003     -4.849544      3.884094
  C      -8.203950     -5.378917      3.946945
  C      -9.165591     -4.714095      4.716132
  C      -8.857228     -3.563017      5.437600
  F      -9.810289     -3.009698      6.215337
  C      -7.564530     -3.002665      5.409097
  C      -7.207731     -1.722711      6.154006
  O      -7.944472     -0.759856      6.125194
  C      -5.824983     -1.603223      6.890499
  O      -4.703485     -2.687090      6.666828
  C      -5.547923     -0.427968      7.746959
  O      -6.335494      0.322743      8.236420
  Cl     -3.791851     -0.270611      8.055840
  C      -6.661887     -3.674966      4.583646
  C      -3.666733     -5.584899      6.327775
  C      -2.682349     -5.396682      7.328210
  C      -3.032061     -5.157484      8.647102
  C      -4.376585     -5.092908      8.990042
  F      -4.701382     -4.819583     10.269925
  C      -5.385315     -5.330677      8.049777
  C      -6.827074     -5.253611      8.368861
  O      -7.708931     -5.510231      7.563773
  C      -7.270066     -4.715501      9.747256
  O      -7.685401     -5.399091     10.647777
  C      -7.206148     -3.168339      9.810808
  O      -6.349886     -2.520494      9.262647
  Cl     -8.525484     -2.456940     10.696594
  C      -5.010873     -5.608923      6.719632
  H      -2.072163     -1.379473      1.629616
  H      -2.828047      0.964342      1.803150
  H      -6.150085     -2.700418      2.215890
  H      -8.481046     -6.292550      3.420869
  H     -10.179786     -5.102004      4.784466
  H      -5.573960     -3.230084      4.445779
  H      -1.627473     -5.437692      7.060475
  H      -2.277109     -5.000392      9.414784
  H      -5.801330     -5.886485      6.024868
  N      -4.645803     -2.802302      5.059596
  N      -5.093729     -1.708212      5.787582
  H      -4.376778     -0.940440      5.818033
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8050.400976561864
  N      -3.574125     -3.582236      2.107882
  C      -2.639953     -4.108471      1.126374
  C      -2.223250     -5.489685      1.623970
  N      -3.314625     -6.044517      2.472926
  C      -4.463029     -6.490704      1.611875
  C      -5.757729     -6.527328      2.423919
  N      -5.764716     -5.340305      3.259830
  Mo     -4.108276     -4.403140      3.807381
  N      -3.315127     -5.746215      4.987644
  C      -2.276356     -6.680139      4.581273
  C      -2.792905     -7.212018      3.249094
  H      -2.174068     -7.493540      5.312868
  H      -1.297954     -6.184264      4.466753
  H      -3.614744     -7.911607      3.440968
  H      -2.011981     -7.728138      2.672279
  H      -6.618801     -6.531756      1.737961
  H      -5.816842     -7.433758      3.054072
  H      -4.582109     -5.777636      0.787848
  H      -4.231633     -7.478151      1.185561
  H      -1.751596     -3.468155      1.017639
  H      -3.134804     -4.151904      0.141391
  H      -1.325331     -5.407569      2.250053
  H      -2.014317     -6.170320      0.785338
  C      -4.001049     -2.246354      2.046001
  C      -3.093445     -1.175578      1.865316
  C      -3.491240      0.149466      1.970101
  C      -4.802969      0.428422      2.326896
  F      -5.175295      1.717690      2.494732
  C      -5.754504     -0.583501      2.483531
  C      -7.128053     -0.302326      2.982003
  O      -8.060212     -1.062425      2.791976
  C      -7.420448      0.977401      3.836486
  O      -8.331624      1.690817      3.499491
  C      -6.582328      1.333275      5.097349
  O      -5.650683      0.708754      5.548892
  Cl     -7.074251      2.844589      5.806404
  C      -5.357396     -1.920480      2.248981
  C      -6.918568     -4.846234      3.880114
  C      -8.222578     -5.374518      3.941324
  C      -9.181176     -4.705637      4.715240
  C      -8.867339     -3.556746      5.441445
  F      -9.819359     -3.004997      6.222977
  C      -7.570317     -3.002338      5.411560
  C      -7.209188     -1.727319      6.164881
  O      -7.943697     -0.765984      6.134184
  C      -5.819586     -1.594813      6.923525
  O      -4.661883     -2.692358      6.718010
  C      -5.555260     -0.417494      7.780057
  O      -6.362979      0.316719      8.260954
  Cl     -3.798338     -0.236566      8.108893
  C      -6.680914     -3.674594      4.581402
  C      -3.662698     -5.600217      6.335107
  C      -2.672048     -5.414521      7.330443
  C      -3.012265     -5.175187      8.652530
  C      -4.355846     -5.107585      9.001154
  F      -4.673460     -4.833510     10.283493
  C      -5.370588     -5.341410      8.066242
  C      -6.809453     -5.257580      8.395144
  O      -7.699776     -5.514190      7.598200
  C      -7.257135     -4.718669      9.772715
  O      -7.672681     -5.410586     10.667088
  C      -7.204436     -3.169031      9.852987
  O      -6.348844     -2.512101      9.317003
  Cl     -8.530275     -2.475396     10.751785
  C      -5.004237     -5.620728      6.733908
  H      -2.048416     -1.385914      1.638158
  H      -2.789261      0.967761      1.815486
  H      -6.137308     -2.679151      2.194493
  H      -8.504640     -6.287404      3.413793
  H     -10.197523     -5.090785      4.785027
  H      -5.577005     -3.237803      4.439453
  H      -1.618149     -5.457004      7.054724
  H      -2.251815     -5.020063      9.416643
  H      -5.798817     -5.892414      6.040440
  N      -4.600323     -2.812021      5.055615
  N      -5.052476     -1.697347      5.784052
  H      -4.336194     -0.932419      5.809579
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8050.435940746141
  N      -3.581189     -3.575966      2.101898
  C      -2.644796     -4.105127      1.123552
  C      -2.226359     -5.484986      1.620551
  N      -3.315678     -6.046571      2.469114
  C      -4.464908     -6.496051      1.609411
  C      -5.758761     -6.537708      2.422055
  N      -5.777587     -5.351077      3.258244
  Mo     -4.114882     -4.406301      3.806173
  N      -3.313908     -5.750275      4.993629
  C      -2.272534     -6.678364      4.577907
  C      -2.788624     -7.211781      3.247113
  H      -2.164828     -7.492428      5.308699
  H      -1.295528     -6.179438      4.461356
  H      -3.608579     -7.913867      3.438991
  H      -2.007151     -7.724824      2.667229
  H      -6.619278     -6.546329      1.734520
  H      -5.813804     -7.446405      3.050131
  H      -4.584446     -5.781356      0.786576
  H      -4.229428     -7.482463      1.181620
  H      -1.756165     -3.464147      1.015788
  H      -3.137794     -4.150006      0.137238
  H      -1.329617     -5.401598      2.248633
  H      -2.014002     -6.165841      0.782357
  C      -4.007035     -2.238212      2.035983
  C      -3.092637     -1.172519      1.856834
  C      -3.478928      0.156020      1.963181
  C      -4.788157      0.440261      2.322499
  F      -5.154067      1.731410      2.497533
  C      -5.745030     -0.565973      2.481507
  C      -7.109329     -0.267807      2.987973
  O      -8.055644     -1.014404      2.815079
  C      -7.381219      1.029058      3.826907
  O      -8.287959      1.745315      3.487037
  C      -6.525379      1.399826      5.080184
  O      -5.600786      0.768129      5.531453
  Cl     -7.002655      2.924605      5.773780
  C      -5.359914     -1.905214      2.243155
  C      -6.940412     -4.864794      3.876513
  C      -8.240564     -5.403403      3.936642
  C      -9.202423     -4.738605      4.712899
  C      -8.894266     -3.588132      5.440602
  F      -9.849975     -3.043802      6.223604
  C      -7.597855     -3.029137      5.407336
  C      -7.241212     -1.759028      6.159074
  O      -7.981112     -0.804325      6.123520
  C      -5.845616     -1.598483      6.930538
  O      -4.649241     -2.690257      6.758652
  C      -5.602958     -0.409005      7.775343
  O      -6.433113      0.306883      8.243297
  Cl     -3.848465     -0.184694      8.111844
  C      -6.712995     -3.692738      4.576900
  C      -3.658049     -5.608720      6.344363
  C      -2.663072     -5.417868      7.334454
  C      -2.997186     -5.178320      8.658641
  C      -4.340576     -5.114886      9.011119
  F      -4.654994     -4.839163     10.294486
  C      -5.358560     -5.352648      8.080627
  C      -6.794800     -5.269015      8.416161
  O      -7.691189     -5.532920      7.627517
  C      -7.248730     -4.726233      9.790005
  O      -7.660487     -5.422787     10.682629
  C      -7.213440     -3.174313      9.875274
  O      -6.362349     -2.508537      9.345039
  Cl     -8.546295     -2.497810     10.783815
  C      -4.996975     -5.633513      6.747941
  H      -2.048627     -1.391286      1.630061
  H      -2.770485      0.969701      1.809786
  H      -6.143579     -2.661329      2.197099
  H      -8.518712     -6.318692      3.409787
  H     -10.216953     -5.130105      4.784383
  H      -5.600090     -3.257775      4.430205
  H      -1.610100     -5.455210      7.051881
  H      -2.233618     -5.019004      9.419595
  H      -5.792951     -5.904445      6.054993
  N      -4.575728     -2.825908      5.043655
  N      -5.042995     -1.697820      5.764429
  H      -4.335293     -0.929418      5.782279
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8050.466923432851
  N      -3.580859     -3.565180      2.102490
  C      -2.643819     -4.099030      1.126788
  C      -2.229043     -5.480419      1.620116
  N      -3.318917     -6.045583      2.466298
  C      -4.471034     -6.490611      1.606978
  C      -5.765014     -6.532718      2.420195
  N      -5.790004     -5.348366      3.259341
  Mo     -4.116698     -4.406366      3.809069
  N      -3.315095     -5.755903      5.001732
  C      -2.275383     -6.682467      4.575079
  C      -2.792457     -7.212380      3.244150
  H      -2.166303     -7.499142      5.303310
  H      -1.297520     -6.184770      4.458252
  H      -3.613932     -7.913410      3.434164
  H      -2.012602     -7.724984      2.660890
  H      -6.624743     -6.539934      1.730963
  H      -5.820618     -7.444675      3.044061
  H      -4.587434     -5.771873      0.787000
  H      -4.236591     -7.476074      1.175487
  H      -1.752865     -3.460358      1.021155
  H      -3.134819     -4.141936      0.139052
  H      -1.333308     -5.401058      2.250560
  H      -2.015663     -6.160125      0.780781
  C      -4.001367     -2.224553      2.032144
  C      -3.079458     -1.164746      1.859461
  C      -3.459813      0.166540      1.967294
  C      -4.772172      0.454512      2.315093
  F      -5.136452      1.747429      2.486839
  C      -5.735435     -0.548263      2.463285
  C      -7.107806     -0.249590      2.942414
  O      -8.054437     -0.991975      2.753324
  C      -7.398884      1.052224      3.765633
  O      -8.294414      1.770785      3.403823
  C      -6.571048      1.412258      5.044600
  O      -5.673793      0.757068      5.512643
  Cl     -7.055902      2.934219      5.742206
  C      -5.352144     -1.886062      2.231556
  C      -6.958587     -4.864536      3.877084
  C      -8.258369     -5.403750      3.935405
  C      -9.218029     -4.737446      4.716537
  C      -8.907885     -3.589622      5.449697
  F      -9.862508     -3.048793      6.236369
  C      -7.608221     -3.034731      5.414680
  C      -7.239095     -1.775823      6.167908
  O      -7.969517     -0.815059      6.133330
  C      -5.835174     -1.607062      6.946609
  O      -4.620457     -2.695651      6.807239
  C      -5.599311     -0.409676      7.787457
  O      -6.441496      0.296614      8.246514
  Cl     -3.846798     -0.165756      8.131460
  C      -6.732798     -3.694177      4.579705
  C      -3.654566     -5.620738      6.355794
  C      -2.655274     -5.431833      7.341741
  C      -2.983730     -5.193947      8.668226
  C      -4.326718     -5.129724      9.024028
  F      -4.637743     -4.854503     10.308740
  C      -5.348318     -5.364519      8.096556
  C      -6.781968     -5.276575      8.437082
  O      -7.684139     -5.542198      7.654639
  C      -7.240331     -4.732739      9.808550
  O      -7.651152     -5.433970     10.698100
  C      -7.216023     -3.179803      9.900989
  O      -6.367164     -2.507861      9.376852
  Cl     -8.552041     -2.516380     10.820003
  C      -4.991410     -5.644665      6.763082
  H      -2.034823     -1.389943      1.640082
  H      -2.746005      0.977288      1.821099
  H      -6.136779     -2.641607      2.183558
  H      -8.539501     -6.317856      3.407460
  H     -10.233230     -5.128250      4.789091
  H      -5.614110     -3.271135      4.428025
  H      -1.603402     -5.467987      7.053354
  H      -2.217210     -5.035838      9.426951
  H      -5.789332     -5.909355      6.069387
  N      -4.535749     -2.844259      5.034069
  N      -5.002818     -1.706685      5.753484
  H      -4.295003     -0.941894      5.763720
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8050.496621594405
  N      -3.586538     -3.554489      2.103555
  C      -2.647746     -4.090499      1.130338
  C      -2.231805     -5.471718      1.621078
  N      -3.320238     -6.042584      2.465254
  C      -4.473220     -6.487694      1.606792
  C      -5.767076     -6.533499      2.420767
  N      -5.801826     -5.350751      3.261588
  Mo     -4.122353     -4.405743      3.812356
  N      -3.316520     -5.756152      5.010805
  C      -2.275108     -6.678518      4.575142
  C      -2.790717     -7.208241      3.244299
  H      -2.162327     -7.496584      5.301640
  H      -1.298214     -6.178733      4.458385
  H      -3.611368     -7.910726      3.433090
  H      -2.010565     -7.718601      2.658937
  H      -6.625901     -6.542885      1.729941
  H      -5.820318     -7.447879      3.041583
  H      -4.589197     -5.766423      0.788831
  H      -4.236983     -7.471871      1.172770
  H      -1.756803     -3.451224      1.026220
  H      -3.136857     -4.133455      0.141422
  H      -1.337161     -5.392714      2.253499
  H      -2.015195     -6.150109      0.781187
  C      -4.004047     -2.211912      2.026693
  C      -3.077030     -1.156818      1.855797
  C      -3.451492      0.176821      1.964050
  C      -4.763606      0.468205      2.309478
  F      -5.124349      1.762244      2.483571
  C      -5.730766     -0.531649      2.456547
  C      -7.101702     -0.229707      2.932929
  O      -8.051974     -0.969154      2.749442
  C      -7.390283      1.080112      3.743326
  O      -8.283784      1.799926      3.379761
  C      -6.554344      1.438803      5.019955
  O      -5.664799      0.770114      5.481289
  Cl     -7.028011      2.963700      5.721363
  C      -5.352176     -1.868832      2.225668
  C      -6.977150     -4.873493      3.877275
  C      -8.274455     -5.417452      3.933796
  C      -9.234924     -4.752752      4.718096
  C      -8.927646     -3.605978      5.455338
  F      -9.882804     -3.070039      6.243838
  C      -7.627057     -3.050781      5.418793
  C      -7.245906     -1.801862      6.167633
  O      -7.967298     -0.834880      6.131496
  C      -5.834971     -1.621934      6.948115
  O      -4.610376     -2.696792      6.852210
  C      -5.605898     -0.411772      7.778295
  O      -6.457615      0.289812      8.225166
  Cl     -3.856173     -0.145886      8.122253
  C      -6.756609     -3.703520      4.580614
  C      -3.651998     -5.627513      6.367651
  C      -2.650257     -5.436897      7.350317
  C      -2.975965     -5.200360      8.678117
  C      -4.319022     -5.138527      9.035361
  F      -4.629282     -4.863033     10.320335
  C      -5.342232     -5.374343      8.109690
  C      -6.774022     -5.285137      8.452280
  O      -7.679691     -5.555569      7.674665
  C      -7.237324     -4.737765      9.819777
  O      -7.646203     -5.440424     10.709276
  C      -7.224235     -3.184000      9.911538
  O      -6.378359     -2.507861      9.389057
  Cl     -8.562651     -2.529450     10.837378
  C      -4.987322     -5.654247      6.776517
  H      -2.032731     -1.387494      1.639482
  H      -2.733648      0.984664      1.820438
  H      -6.137995     -2.623972      2.183626
  H      -8.554513     -6.331768      3.405657
  H     -10.249269     -5.146414      4.791145
  H      -5.637735     -3.290701      4.423948
  H      -1.599128     -5.468913      7.057878
  H      -2.208267     -5.040415      9.435495
  H      -5.785460     -5.915576      6.081387
  N      -4.509798     -2.866968      5.017413
  N      -4.976407     -1.726603      5.731333
  H      -4.269831     -0.964104      5.730856
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8050.525178630124
  N      -3.591094     -3.542279      2.108028
  C      -2.650760     -4.079549      1.136619
  C      -2.234411     -5.461327      1.623632
  N      -3.321874     -6.037517      2.465118
  C      -4.475940     -6.481159      1.607390
  C      -5.769623     -6.529881      2.422484
  N      -5.812727     -5.349299      3.265908
  Mo     -4.127319     -4.403486      3.817747
  N      -3.318704     -5.754483      5.020320
  C      -2.276006     -6.673351      4.576092
  C      -2.790184     -7.202399      3.244814
  H      -2.160239     -7.493043      5.300524
  H      -1.299973     -6.171806      4.460236
  H      -3.610404     -7.905924      3.432079
  H      -2.009853     -7.710945      2.657866
  H      -6.627620     -6.540359      1.730297
  H      -5.821260     -7.446667      3.039975
  H      -4.591332     -5.756950      0.791852
  H      -4.239259     -7.463971      1.170231
  H      -1.759874     -3.439758      1.034367
  H      -3.138074     -4.121511      0.146633
  H      -1.340778     -5.383536      2.257989
  H      -2.014803     -6.137651      0.782657
  C      -4.005375     -2.197763      2.024133
  C      -3.074518     -1.146456      1.855520
  C      -3.445480      0.188596      1.963187
  C      -4.758381      0.481920      2.302779
  F      -5.117581      1.776475      2.475629
  C      -5.728474     -0.516228      2.446359
  C      -7.101364     -0.213650      2.912409
  O      -8.052615     -0.951959      2.727941
  C      -7.390151      1.102090      3.710341
  O      -8.278568      1.826235      3.343307
  C      -6.551661      1.448671      4.989305
  O      -5.674912      0.760002      5.444832
  Cl     -7.011410      2.973667      5.701750
  C      -5.351802     -1.852569      2.219665
  C      -6.993806     -4.878464      3.879636
  C      -8.289162     -5.425179      3.934197
  C      -9.249493     -4.761827      4.722002
  C      -8.943818     -3.617365      5.464228
  F      -9.897852     -3.085457      6.255120
  C      -7.642326     -3.062852      5.427156
  C      -7.243490     -1.825013      6.171014
  O      -7.952344     -0.848075      6.133762
  C      -5.825341     -1.641713      6.948520
  O      -4.603429     -2.697270      6.898913
  C      -5.598196     -0.419966      7.767736
  O      -6.454579      0.282330      8.204484
  Cl     -3.850586     -0.141396      8.110618
  C      -6.776886     -3.709540      4.584436
  C      -3.650289     -5.633191      6.380009
  C      -2.646780     -5.442129      7.360061
  C      -2.970962     -5.207814      8.688843
  C      -4.314085     -5.147948      9.046887
  F      -4.624111     -4.873097     10.331884
  C      -5.338432     -5.383567      8.122150
  C      -6.768832     -5.292822      8.465551
  O      -7.676781     -5.566858      7.691167
  C      -7.235913     -4.743132      9.829891
  O      -7.643416     -5.446762     10.719452
  C      -7.231143     -3.189129      9.920283
  O      -6.387330     -2.510253      9.398594
  Cl     -8.569711     -2.540641     10.852765
  C      -4.984682     -5.662279      6.789350
  H      -2.029988     -1.380823      1.643980
  H      -2.724798      0.994531      1.822947
  H      -6.137661     -2.608256      2.181594
  H      -8.569011     -6.338823      3.405193
  H     -10.263293     -5.157235      4.795144
  H      -5.661713     -3.309233      4.423429
  H      -1.596273     -5.470288      7.064671
  H      -2.202702     -5.047011      9.445505
  H      -5.782766     -5.919323      6.092272
  N      -4.485844     -2.891932      5.001150
  N      -4.945241     -1.755377      5.709795
  H      -4.237157     -0.996958      5.698474
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8050.552101195301
  N      -3.595944     -3.530401      2.114120
  C      -2.654126     -4.067980      1.143797
  C      -2.236786     -5.450267      1.626867
  N      -3.323093     -6.031738      2.465449
  C      -4.477924     -6.474222      1.608673
  C      -5.771152     -6.526031      2.425227
  N      -5.822320     -5.347440      3.271197
  Mo     -4.132445     -4.400533      3.823655
  N      -3.321184     -5.750254      5.029147
  C      -2.276705     -6.665489      4.577739
  C      -2.788998     -7.194944      3.246030
  H      -2.157862     -7.486431      5.300363
  H      -1.301841     -6.161671      4.463271
  H      -3.608523     -7.899708      3.432040
  H      -2.008075     -7.701922      2.658490
  H      -6.628405     -6.538098      1.731923
  H      -5.820943     -7.444861      3.039773
  H      -4.593330     -5.747368      0.795438
  H      -4.241147     -7.455682      1.168460
  H      -1.763714     -3.427284      1.043206
  H      -3.139864     -4.108817      0.152916
  H      -1.344122     -5.373257      2.262948
  H      -2.013851     -6.124232      0.784774
  C      -4.007117     -2.184146      2.022652
  C      -3.073571     -1.135991      1.854284
  C      -3.442575      0.199842      1.960374
  C      -4.755880      0.494734      2.296719
  F      -5.113177      1.789511      2.468669
  C      -5.727503     -0.502290      2.440508
  C      -7.101075     -0.201162      2.903005
  O      -8.051389     -0.942137      2.723706
  C      -7.387227      1.120253      3.689066
  O      -8.275203      1.846500      3.325519
  C      -6.535345      1.457100      4.960749
  O      -5.663489      0.753095      5.401473
  Cl     -6.976537      2.981789      5.686710
  C      -5.352110     -1.838043      2.217187
  C      -7.008966     -4.884211      3.882314
  C      -8.302101     -5.434214      3.934914
  C      -9.262787     -4.773430      4.725831
  C      -8.959826     -3.631173      5.472886
  F      -9.912663     -3.103617      6.266045
  C      -7.658725     -3.075448      5.436004
  C      -7.240953     -1.847329      6.173474
  O      -7.937079     -0.859677      6.134893
  C      -5.815846     -1.664035      6.942529
  O      -4.605521     -2.690979      6.941626
  C      -5.590261     -0.429663      7.748791
  O      -6.448699      0.276036      8.177166
  Cl     -3.844638     -0.138380      8.087416
  C      -6.796306     -3.715762      4.588574
  C      -3.649153     -5.636697      6.391653
  C      -2.644711     -5.444773      7.369611
  C      -2.968886     -5.213038      8.698928
  C      -4.312179     -5.155791      9.057167
  F      -4.622723     -4.881851     10.341831
  C      -5.336950     -5.391717      8.132673
  C      -6.766628     -5.300271      8.475526
  O      -7.675270     -5.578465      7.703025
  C      -7.236868     -4.748058      9.836790
  O      -7.642586     -5.451287     10.727618
  C      -7.239289     -3.194207      9.922729
  O      -6.397781     -2.513997      9.399259
  Cl     -8.576194     -2.548914     10.860960
  C      -4.983178     -5.668870      6.800447
  H      -2.028982     -1.372861      1.646139
  H      -2.720221      1.004404      1.821532
  H      -6.137485     -2.594790      2.185868
  H      -8.580724     -6.347338      3.405069
  H     -10.275567     -5.171476      4.798854
  H      -5.690201     -3.327642      4.424415
  H      -1.594666     -5.468364      7.072381
  H      -2.200819     -5.051041      9.455400
  H      -5.780682     -5.921815      6.101057
  N      -4.467922     -2.915341      4.984966
  N      -4.917920     -1.789581      5.686150
  H      -4.208118     -1.034720      5.664247
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8050.576706570724
  N      -3.598931     -3.519111      2.121556
  C      -2.656102     -4.056995      1.151614
  C      -2.238656     -5.440354      1.630213
  N      -3.324271     -6.026203      2.465587
  C      -4.480329     -6.466322      1.610051
  C      -5.772866     -6.520207      2.428511
  N      -5.830477     -5.343555      3.277328
  Mo     -4.136224     -4.397161      3.829775
  N      -3.323490     -5.745000      5.036683
  C      -2.277877     -6.657569      4.579174
  C      -2.788671     -7.187624      3.247061
  H      -2.156619     -7.479700      5.300092
  H      -1.303885     -6.152042      4.466458
  H      -3.607983     -7.892978      3.432110
  H      -2.007306     -7.694119      2.659756
  H      -6.629626     -6.533289      1.734470
  H      -5.821417     -7.440904      3.040243
  H      -4.595635     -5.736754      0.799195
  H      -4.245026     -7.446663      1.166550
  H      -1.765850     -3.415941      1.052566
  H      -3.140548     -4.095920      0.159989
  H      -1.346831     -5.364819      2.267841
  H      -2.012747     -6.111647      0.786712
  C      -4.006422     -2.171118      2.022170
  C      -3.070820     -1.125639      1.853100
  C      -3.439565      0.210447      1.956518
  C      -4.753686      0.506663      2.289191
  F      -5.109423      1.801686      2.458239
  C      -5.726129     -0.489526      2.434044
  C      -7.101622     -0.191739      2.892502
  O      -8.048491     -0.938230      2.717575
  C      -7.387653      1.133627      3.668194
  O      -8.276295      1.861126      3.309412
  C      -6.523633      1.458855      4.932533
  O      -5.655454      0.740823      5.357264
  Cl     -6.947521      2.980811      5.674949
  C      -5.350615     -1.825060      2.215483
  C      -7.021966     -4.887786      3.885809
  C      -8.313350     -5.440321      3.936756
  C      -9.274082     -4.782486      4.730878
  C      -8.973720     -3.642762      5.482962
  F      -9.925163     -3.119487      6.278756
  C      -7.673780     -3.085069      5.446960
  C      -7.236322     -1.864881      6.178795
  O      -7.918871     -0.866027      6.139503
  C      -5.804598     -1.686350      6.935498
  O      -4.614187     -2.677643      6.981918
  C      -5.580740     -0.439154      7.729518
  O      -6.438746      0.271622      8.151620
  Cl     -3.836795     -0.136119      8.062765
  C      -6.813316     -3.719518      4.594026
  C      -3.647894     -5.639410      6.402044
  C      -2.642900     -5.447339      7.378353
  C      -2.967967     -5.218680      8.708047
  C      -4.311443     -5.163954      9.066325
  F      -4.622625     -4.891537     10.350705
  C      -5.336375     -5.399631      8.141630
  C      -6.765910     -5.307885      8.483251
  O      -7.674182     -5.589829      7.711484
  C      -7.238523     -4.753985      9.842155
  O      -7.642084     -5.456400     10.734676
  C      -7.246810     -3.200673      9.922736
  O      -6.407814     -2.520192      9.395579
  Cl     -8.580032     -2.556530     10.866905
  C      -4.981973     -5.674410      6.809796
  H      -2.026002     -1.363944      1.648460
  H      -2.716428      1.014257      1.818327
  H      -6.134967     -2.583301      2.191474
  H      -8.590898     -6.352776      3.405961
  H     -10.285809     -5.183122      4.803730
  H      -5.722011     -3.343592      4.427999
  H      -1.593190     -5.466468      7.080069
  H      -2.200422     -5.056024      9.464736
  H      -5.778776     -5.922669      6.107867
  N      -4.453470     -2.934648      4.971627
  N      -4.891880     -1.825404      5.664763
  H      -4.179909     -1.073681      5.633706
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8050.598253480324
  N      -3.599567     -3.509320      2.128870
  C      -2.656502     -4.048169      1.158690
  C      -2.240090     -5.433135      1.632631
  N      -3.325484     -6.022188      2.464784
  C      -4.483424     -6.458805      1.611084
  C      -5.774800     -6.513540      2.432080
  N      -5.837155     -5.338582      3.283759
  Mo     -4.138257     -4.394031      3.835039
  N      -3.324887     -5.739512      5.042209
  C      -2.279046     -6.650622      4.579621
  C      -2.789205     -7.181647      3.247467
  H      -2.155915     -7.473749      5.299121
  H      -1.305549     -6.144137      4.468540
  H      -3.608844     -7.886782      3.432269
  H      -2.007724     -7.689059      2.661168
  H      -6.631505     -6.527279      1.737879
  H      -5.822529     -7.435834      3.041345
  H      -4.598565     -5.726598      0.802547
  H      -4.251353     -7.438410      1.164214
  H      -1.765832     -3.407639      1.060806
  H      -3.140101     -4.084477      0.166532
  H      -1.348907     -5.359795      2.271557
  H      -2.011734     -6.101667      0.787528
  C      -4.002647     -2.159538      2.021451
  C      -3.065194     -1.116699      1.850162
  C      -3.434610      0.219475      1.949974
  C      -4.749476      0.517292      2.279975
  F      -5.103438      1.812806      2.445273
  C      -5.722286     -0.477928      2.428070
  C      -7.099640     -0.184528      2.885171
  O      -8.041248     -0.939130      2.716679
  C      -7.387825      1.143711      3.651934
  O      -8.280132      1.869549      3.299668
  C      -6.511372      1.461023      4.907147
  O      -5.642531      0.734342      5.315064
  Cl     -6.922094      2.978973      5.665196
  C      -5.346217     -1.813578      2.214665
  C      -7.032931     -4.890191      3.889735
  C      -8.322777     -5.445388      3.939747
  C      -9.283697     -4.791417      4.737090
  C      -8.986470     -3.654046      5.493903
  F      -9.937048     -3.135513      6.292569
  C      -7.688794     -3.092806      5.458972
  C      -7.234142     -1.877514      6.186258
  O      -7.904203     -0.868846      6.146504
  C      -5.796972     -1.705436      6.928573
  O      -4.631228     -2.655462      7.019707
  C      -5.578040     -0.444263      7.711499
  O      -6.434840      0.270963      8.129078
  Cl     -3.835564     -0.127299      8.038459
  C      -6.829012     -3.721569      4.600214
  C      -3.645756     -5.641637      6.410351
  C      -2.640329     -5.449855      7.385258
  C      -2.966801     -5.224532      8.715279
  C      -4.310452     -5.172373      9.073683
  F      -4.622132     -4.901959     10.357985
  C      -5.335445     -5.407515      8.148657
  C      -6.765311     -5.316198      8.488784
  O      -7.672451     -5.601837      7.717001
  C      -7.239984     -4.761620      9.846048
  O      -7.640551     -5.463387     10.740450
  C      -7.254136     -3.209090      9.921196
  O      -6.418498     -2.528552      9.388619
  Cl     -8.582110     -2.565540     10.872146
  C      -4.980109     -5.679180      6.816953
  H      -2.020204     -1.356002      1.648385
  H      -2.711261      1.022852      1.811127
  H      -6.129361     -2.573389      2.199757
  H      -8.598876     -6.357436      3.408183
  H     -10.294080     -5.195317      4.809963
  H      -5.757425     -3.356548      4.433515
  H      -1.590859     -5.464624      7.086396
  H      -2.199899     -5.061564      9.472415
  H      -5.776245     -5.922313      6.112447
  N      -4.443128     -2.947654      4.961476
  N      -4.870487     -1.858442      5.646224
  H      -4.157330     -1.108252      5.608107
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8050.616259419777
  N      -3.596499     -3.501229      2.135306
  C      -2.654555     -4.042564      1.164300
  C      -2.241373     -5.429953      1.633429
  N      -3.327362     -6.020414      2.462476
  C      -4.488340     -6.451550      1.611500
  C      -5.777807     -6.505227      2.435962
  N      -5.842425     -5.331739      3.290552
  Mo     -4.137593     -4.391216      3.838909
  N      -3.324667     -5.734587      5.045199
  C      -2.280392     -6.646204      4.578170
  C      -2.791788     -7.178153      3.246654
  H      -2.156169     -7.470199      5.296538
  H      -1.306670     -6.140256      4.468052
  H      -3.612750     -7.881638      3.432271
  H      -2.011106     -7.688513      2.661870
  H      -6.635155     -6.518876      1.742473
  H      -5.825373     -7.428862      3.043110
  H      -4.602940     -5.716616      0.805312
  H      -4.262032     -7.430906      1.161026
  H      -1.762325     -3.404216      1.067027
  H      -3.137934     -4.075221      0.171889
  H      -1.350553     -5.360239      2.273365
  H      -2.011625     -6.095748      0.786460
  C      -3.994032     -2.149479      2.020016
  C      -3.054452     -1.109666      1.845258
  C      -3.424963      0.226655      1.940469
  C      -4.740562      0.526728      2.267789
  F      -5.092650      1.823092      2.427638
  C      -5.713856     -0.467027      2.420477
  C      -7.093512     -0.178090      2.876202
  O      -8.028555     -0.942280      2.714277
  C      -7.387515      1.152008      3.635025
  O      -8.285010      1.873641      3.288001
  C      -6.503316      1.464803      4.883423
  O      -5.631988      0.733903      5.277909
  Cl     -6.908273      2.977545      5.654900
  C      -5.337003     -1.803079      2.213538
  C      -7.041916     -4.890435      3.894523
  C      -8.330341     -5.448777      3.944779
  C      -9.291592     -4.799949      4.745600
  C      -8.998000     -3.664675      5.506713
  F      -9.948326     -3.151783      6.308731
  C      -7.703672     -3.098222      5.472504
  C      -7.236217     -1.884712      6.196924
  O      -7.896270     -0.868430      6.157151
  C      -5.795390     -1.719150      6.924610
  O      -4.655629     -2.625339      7.056591
  C      -5.586640     -0.442891      7.698918
  O      -6.442720      0.274338      8.114058
  Cl     -3.845411     -0.109025      8.019415
  C      -6.843783     -3.721150      4.607750
  C      -3.641936     -5.643733      6.415989
  C      -2.635790     -5.453060      7.389498
  C      -2.963584     -5.231336      8.719957
  C      -4.307295     -5.181567      9.078983
  F      -4.618843     -4.913890     10.363626
  C      -5.332619     -5.415440      8.153863
  C      -6.763088     -5.325524      8.492925
  O      -7.668728     -5.614657      7.720727
  C      -7.239826     -4.772592      9.849780
  O      -7.635871     -5.475345     10.745424
  C      -7.261502     -3.221072      9.921737
  O      -6.431100     -2.538981      9.382709
  Cl     -8.583018     -2.580465     10.882021
  C      -4.976612     -5.682954      6.821821
  H      -2.009346     -1.349997      1.646158
  H      -2.701611      1.029667      1.799997
  H      -6.118938     -2.564305      2.209168
  H      -8.604556     -6.360781      3.412686
  H     -10.300214     -5.208081      4.818962
  H      -5.794542     -3.365085      4.441081
  H      -1.586550     -5.463945      7.090145
  H      -2.197124     -5.068774      9.477541
  H      -5.772442     -5.920120      6.114915
  N      -4.435270     -2.953109      4.954933
  N      -4.853869     -1.885140      5.632463
  H      -4.141328     -1.134106      5.590736
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8043.917840748430
  N      -3.588752     -3.495022      2.140124
  C      -2.649919     -4.041063      1.167676
  C      -2.242899     -5.431723      1.632155
  N      -3.330533     -6.021198      2.458436
  C      -4.495935     -6.444435      1.611299
  C      -5.782461     -6.494744      2.440337
  N      -5.846341     -5.322410      3.297730
  Mo     -4.133610     -4.388431      3.840801
  N      -3.322197     -5.730260      5.045191
  C      -2.282034     -6.645026      4.574246
  C      -2.797470     -7.177704      3.244470
  H      -2.157616     -7.469644      5.291930
  H      -1.307134     -6.141712      4.463723
  H      -3.621090     -7.877561      3.432419
  H      -2.019082     -7.693611      2.661477
  H      -6.641356     -6.507526      1.748688
  H      -5.830558     -7.419361      3.045894
  H      -4.609440     -5.706659      0.807486
  H      -4.278326     -7.424066      1.156972
  H      -1.754598     -3.407158      1.070144
  H      -3.133943     -4.068938      0.175412
  H      -1.352110     -5.367470      2.272752
  H      -2.013237     -6.095038      0.783130
  C      -3.979541     -2.141117      2.017524
  C      -3.037341     -1.104992      1.837981
  C      -3.408997      0.231665      1.927756
  C      -4.725211      0.534875      2.252477
  F      -5.075297      1.832389      2.405374
  C      -5.699373     -0.456750      2.411023
  C      -7.081579     -0.171696      2.864870
  O      -8.009345     -0.946232      2.709862
  C      -7.385013      1.159562      3.616054
  O      -8.288791      1.874402      3.271737
  C      -6.499150      1.471948      4.861055
  O      -5.623893      0.741361      5.246970
  Cl     -6.906871      2.978938      5.642263
  C      -5.321737     -1.793365      2.211940
  C      -7.049199     -4.888148      3.900329
  C      -8.335896     -5.451089      3.952390
  C      -9.297918     -4.809299      4.757092
  C      -9.008870     -3.675529      5.521845
  F      -9.959620     -3.169787      6.327830
  C      -7.719052     -3.101715      5.487359
  C      -7.244542     -1.887000      6.210394
  O      -7.898632     -0.866021      6.171190
  C      -5.802401     -1.726241      6.924520
  O      -4.685837     -2.589696      7.092979
  C      -5.610610     -0.434036      7.693290
  O      -6.467468      0.281314      8.108547
  Cl     -3.870387     -0.079494      8.006949
  C      -6.858591     -3.718086      4.616767
  C      -3.635930     -5.645039      6.418333
  C      -2.628568     -5.456268      7.390282
  C      -2.957232     -5.238252      8.721326
  C      -4.300834     -5.190687      9.081697
  F      -4.611393     -4.926571     10.367134
  C      -5.326942     -5.422518      8.156955
  C      -6.758119     -5.335569      8.495878
  O      -7.662089     -5.628161      7.723124
  C      -7.237308     -4.787976      9.853963
  O      -7.626226     -5.494831     10.749518
  C      -7.270436     -3.237753      9.926895
  O      -6.448772     -2.550568      9.380708
  Cl     -8.584654     -2.605845     10.900939
  C      -4.970869     -5.684695      6.824028
  H      -1.992242     -1.346693      1.641349
  H      -2.685640      1.034190      1.784733
  H      -6.102546     -2.555724      2.219897
  H      -8.607286     -6.363673      3.420164
  H     -10.304046     -5.223295      4.831672
  H      -5.831134     -3.368209      4.450056
  H      -1.579610     -5.463926      7.090282
  H      -2.190837     -5.076884      9.479188
  H      -5.766936     -5.914946      6.115079
  N      -4.428131     -2.950499      4.951112
  N      -4.842120     -1.902985      5.624008
  H      -4.132923     -1.147985      5.583700
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8050.641269364713
  N      -3.581987     -3.489941      2.145165
  C      -2.645876     -4.039506      1.170889
  C      -2.244157     -5.433141      1.630054
  N      -3.332844     -6.022259      2.453890
  C      -4.502736     -6.438151      1.611005
  C      -5.786214     -6.485694      2.445109
  N      -5.849573     -5.314530      3.305517
  Mo     -4.129374     -4.387016      3.842666
  N      -3.319166     -5.727081      5.044291
  C      -2.282420     -6.644190      4.569415
  C      -2.801408     -7.177463      3.241072
  H      -2.157528     -7.469689      5.286070
  H      -1.306594     -6.142898      4.459039
  H      -3.627190     -7.874344      3.430992
  H      -2.024918     -7.698033      2.659648
  H      -6.646786     -6.497569      1.755465
  H      -5.834504     -7.411481      3.048831
  H      -4.615697     -5.697701      0.809480
  H      -4.293514     -7.417979      1.152960
  H      -1.748100     -3.409314      1.073220
  H      -3.130524     -4.062667      0.178844
  H      -1.353208     -5.373919      2.270887
  H      -2.014610     -6.093691      0.778763
  C      -3.966135     -2.133803      2.015515
  C      -3.021694     -1.101032      1.831119
  C      -3.395113      0.235761      1.916419
  C      -4.711815      0.541621      2.239737
  F      -5.060051      1.840106      2.386971
  C      -5.686452     -0.448085      2.404242
  C      -7.070947     -0.167818      2.858001
  O      -7.990983     -0.953027      2.710084
  C      -7.384478      1.164174      3.601893
  O      -8.295620      1.871116      3.261120
  C      -6.495043      1.478467      4.841422
  O      -5.614300      0.749915      5.218089
  Cl     -6.905894      2.979834      5.631717
  C      -5.307677     -1.785035      2.211638
  C      -7.055522     -4.887422      3.906921
  C      -8.340871     -5.454373      3.961049
  C      -9.303143     -4.819145      4.769679
  C      -9.018055     -3.686984      5.538183
  F      -9.969153     -3.188123      6.348232
  C      -7.732791     -3.106040      5.503811
  C      -7.251562     -1.889117      6.227083
  O      -7.899813     -0.863748      6.188185
  C      -5.808033     -1.732420      6.926957
  O      -4.715720     -2.550462      7.128421
  C      -5.635267     -0.422185      7.688585
  O      -6.492482      0.292455      8.102217
  Cl     -3.896066     -0.045864      7.994754
  C      -6.872494     -3.716638      4.626712
  C      -3.628927     -5.648082      6.420170
  C      -2.620710     -5.462380      7.391234
  C      -2.951243     -5.248404      8.722806
  C      -4.295052     -5.201313      9.083678
  F      -4.605189     -4.940100     10.369686
  C      -5.321417     -5.429181      8.158268
  C      -6.754083     -5.341163      8.493118
  O      -7.654115     -5.633550      7.715857
  C      -7.240358     -4.797402      9.850077
  O      -7.631775     -5.507520     10.742001
  C      -7.277152     -3.248420      9.926903
  O      -6.450963     -2.558060      9.385717
  Cl     -8.587583     -2.620323     10.906699
  C      -4.964266     -5.687022      6.824957
  H      -1.976657     -1.343546      1.635988
  H      -2.672200      1.038187      1.770728
  H      -6.087170     -2.548533      2.231151
  H      -8.609983     -6.367376      3.428658
  H     -10.306930     -5.238550      4.845564
  H      -5.868401     -3.372996      4.460326
  H      -1.571804     -5.467716      7.091415
  H      -2.185300     -5.089228      9.481569
  H      -5.760286     -5.909530      6.113470
  N      -4.421394     -2.948417      4.948021
  N      -4.830106     -1.921726      5.616333
  H      -4.125459     -1.161473      5.576463
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8050.649783274696
  N      -3.566948     -3.484636      2.147810
  C      -2.637361     -4.042918      1.171460
  C      -2.246351     -5.441090      1.626901
  N      -3.338595     -6.025298      2.448394
  C      -4.514504     -6.429529      1.610393
  C      -5.793549     -6.470521      2.450064
  N      -5.852004     -5.300270      3.312986
  Mo     -4.120681     -4.382351      3.842094
  N      -3.313277     -5.722589      5.041210
  C      -2.285174     -6.647329      4.562898
  C      -2.812906     -7.180523      3.238163
  H      -2.161622     -7.472940      5.279700
  H      -1.306601     -6.152357      4.449328
  H      -3.643592     -7.870321      3.432782
  H      -2.041586     -7.710739      2.658569
  H      -6.656810     -6.480664      1.763760
  H      -5.843299     -7.396678      3.053059
  H      -4.625114     -5.685921      0.811404
  H      -4.317870     -7.410030      1.148087
  H      -1.734113     -3.420872      1.072023
  H      -3.123990     -4.059782      0.180211
  H      -1.355131     -5.390256      2.268081
  H      -2.019141     -6.099761      0.773463
  C      -3.943553     -2.126560      2.012329
  C      -2.996048     -1.098267      1.821888
  C      -3.370308      0.239062      1.900285
  C      -4.687635      0.548990      2.219824
  F      -5.034051      1.848800      2.357013
  C      -5.663850     -0.437966      2.390661
  C      -7.051685     -0.160137      2.838732
  O      -7.964255     -0.955291      2.697017
  C      -7.378140      1.171982      3.575322
  O      -8.294522      1.870985      3.232362
  C      -6.498048      1.486448      4.819458
  O      -5.614634      0.760581      5.194960
  Cl     -6.921338      2.981164      5.615852
  C      -5.284126     -1.775545      2.208951
  C      -7.061444     -4.880747      3.913835
  C      -8.343635     -5.455931      3.971568
  C      -9.308020     -4.831278      4.784677
  C      -9.029762     -3.699703      5.555907
  F      -9.981954     -3.210850      6.370604
  C      -7.750435     -3.108306      5.519305
  C      -7.269244     -1.888617      6.240868
  O      -7.917384     -0.862101      6.203740
  C      -5.828198     -1.733688      6.930371
  O      -4.749960     -2.517302      7.160752
  C      -5.679305     -0.410342      7.692086
  O      -6.539901      0.296072      8.111406
  Cl     -3.941142     -0.010388      7.990653
  C      -6.888594     -3.709696      4.637609
  C      -3.620673     -5.646144      6.418259
  C      -2.610888     -5.463624      7.387818
  C      -2.941514     -5.253582      8.720015
  C      -4.285002     -5.208062      9.082751
  F      -4.593507     -4.952011     10.369896
  C      -5.312665     -5.431860      8.158064
  C      -6.745541     -5.348117      8.494969
  O      -7.645099     -5.641430      7.717508
  C      -7.233041     -4.817618      9.856725
  O      -7.615199     -5.537900     10.744569
  C      -7.284000     -3.270730      9.945038
  O      -6.468466     -2.570881      9.403323
  Cl     -8.585443     -2.660708     10.945803
  C      -4.956426     -5.682605      6.823157
  H      -1.951083     -1.342721      1.629741
  H      -2.647150      1.040609      1.751206
  H      -6.062394     -2.539787      2.243115
  H      -8.607566     -6.370530      3.439514
  H     -10.307799     -5.259671      4.862644
  H      -5.898636     -3.368138      4.469592
  H      -1.562330     -5.467089      7.087240
  H      -2.175204     -5.097246      9.478935
  H      -5.753369     -5.896103      6.109937
  N      -4.411307     -2.937709      4.944307
  N      -4.823422     -1.928745      5.613575
  H      -4.125508     -1.161554      5.584309
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8050.658333250841
  N      -3.541516     -3.491863      2.140920
  C      -2.623961     -4.062022      1.160677
  C      -2.250575     -5.464922      1.613906
  N      -3.348063     -6.036925      2.437031
  C      -4.533929     -6.425865      1.608164
  C      -5.805738     -6.454539      2.456551
  N      -5.849734     -5.282945      3.319659
  Mo     -4.102471     -4.380945      3.832054
  N      -3.299828     -5.724487      5.025175
  C      -2.286462     -6.662956      4.546319
  C      -2.831312     -7.194615      3.228477
  H      -2.166409     -7.487729      5.264738
  H      -1.302869     -6.179744      4.424747
  H      -3.669296     -7.872917      3.432051
  H      -2.069589     -7.739175      2.649251
  H      -6.674383     -6.460688      1.777135
  H      -5.858635     -7.379566      3.061263
  H      -4.641924     -5.680831      0.809973
  H      -4.355421     -7.408869      1.143469
  H      -1.712552     -3.452714      1.056906
  H      -3.115192     -4.070695      0.171575
  H      -1.357542     -5.426161      2.253072
  H      -2.031581     -6.123646      0.758309
  C      -3.908464     -2.131250      2.005937
  C      -2.955837     -1.109611      1.807738
  C      -3.328829      0.229185      1.882890
  C      -4.645111      0.546504      2.203120
  F      -4.987537      1.848096      2.332932
  C      -5.625550     -0.435259      2.380827
  C      -7.015544     -0.155798      2.824244
  O      -7.923551     -0.957111      2.685342
  C      -7.363739      1.174214      3.555097
  O      -8.286757      1.858084      3.198337
  C      -6.511122      1.507257      4.812633
  O      -5.622322      0.798702      5.208008
  Cl     -6.975017      2.996940      5.596041
  C      -5.246966     -1.773342      2.206986
  C      -7.060897     -4.868784      3.921985
  C      -8.338888     -5.456772      3.988777
  C      -9.306058     -4.845476      4.806161
  C      -9.035241     -3.710957      5.576472
  F      -9.990147     -3.235172      6.396637
  C      -7.763213     -3.104909      5.533899
  C      -7.306835     -1.876244      6.264083
  O      -7.978352     -0.863926      6.231794
  C      -5.875656     -1.706150      6.951643
  O      -4.769549     -2.489579      7.197363
  C      -5.772280     -0.368933      7.722438
  O      -6.640994      0.320157      8.149686
  Cl     -4.031638      0.058502      8.017850
  C      -6.903468     -3.697674      4.650599
  C      -3.604778     -5.641911      6.402335
  C      -2.590911     -5.464680      7.369463
  C      -2.918385     -5.255262      8.702528
  C      -4.260932     -5.207456      9.070582
  F      -4.563783     -4.956380     10.359688
  C      -5.292115     -5.425869      8.149662
  C      -6.725403     -5.349658      8.490993
  O      -7.622456     -5.647051      7.712139
  C      -7.223239     -4.838607      9.857105
  O      -7.589915     -5.579136     10.735157
  C      -7.308712     -3.295780      9.972739
  O      -6.519284     -2.566731      9.428574
  Cl     -8.615645     -2.732366     10.991491
  C      -4.940158     -5.670747      6.811580
  H      -1.912059     -1.357859      1.614401
  H      -2.604361      1.028861      1.729227
  H      -6.026213     -2.535927      2.253511
  H      -8.595709     -6.375142      3.458878
  H     -10.300116     -5.286115      4.888991
  H      -5.903214     -3.341476      4.477376
  H      -1.542988     -5.471581      7.066820
  H      -2.149439     -5.103771      9.459917
  H      -5.740711     -5.876767      6.100226
  N      -4.395766     -2.899692      4.948188
  N      -4.827812     -1.891030      5.630527
  H      -4.151979     -1.103698      5.629845
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8050.666234786717
  N      -3.520817     -3.488729      2.144318
  C      -2.613524     -4.067773      1.160001
  C      -2.255222     -5.475216      1.609873
  N      -3.358018     -6.038621      2.431823
  C      -4.550409     -6.412148      1.608008
  C      -5.816293     -6.432751      2.463432
  N      -5.850495     -5.261750      3.329307
  Mo     -4.090124     -4.374405      3.830415
  N      -3.291153     -5.720186      5.018017
  C      -2.291121     -6.670857      4.535956
  C      -2.850728     -7.199724      3.223406
  H      -2.174243     -7.495306      5.255335
  H      -1.303256     -6.198417      4.407058
  H      -3.695777     -7.867107      3.433900
  H      -2.098787     -7.756310      2.642601
  H      -6.688908     -6.434728      1.789094
  H      -5.871511     -7.358175      3.067574
  H      -4.654881     -5.662761      0.813268
  H      -4.385707     -7.395100      1.137739
  H      -1.695477     -3.468774      1.053528
  H      -3.108570     -4.068703      0.172668
  H      -1.361647     -5.447998      2.248837
  H      -2.042139     -6.133152      0.752105
  C      -3.882895     -2.126707      2.008298
  C      -2.928176     -1.108023      1.807256
  C      -3.302680      0.230604      1.878041
  C      -4.620510      0.549468      2.190078
  F      -4.964501      1.851189      2.310435
  C      -5.602337     -0.431008      2.365807
  C      -6.998286     -0.149734      2.785615
  O      -7.904661     -0.952455      2.641583
  C      -7.356229      1.186608      3.495738
  O      -8.267751      1.873701      3.115949
  C      -6.531282      1.510476      4.772325
  O      -5.661994      0.787953      5.186305
  Cl     -7.001449      2.999934      5.552664
  C      -5.221441     -1.769318      2.205821
  C      -7.062783     -4.854803      3.932852
  C      -8.335532     -5.454734      4.004979
  C      -9.304581     -4.854917      4.828056
  C      -9.040392     -3.719582      5.600294
  F      -9.995770     -3.255513      6.426435
  C      -7.773911     -3.102242      5.554050
  C      -7.322001     -1.873132      6.284268
  O      -8.000043     -0.864265      6.254672
  C      -5.895722     -1.706762      6.965282
  O      -4.795771     -2.472541      7.231061
  C      -5.812398     -0.363192      7.734666
  O      -6.682355      0.316213      8.170871
  Cl     -4.069437      0.085118      8.019875
  C      -6.913347     -3.685037      4.665873
  C      -3.595873     -5.634911      6.395968
  C      -2.579923     -5.460437      7.361582
  C      -2.905956     -5.253732      8.695234
  C      -4.248096     -5.206753      9.065705
  F      -4.548580     -4.961080     10.356096
  C      -5.280850     -5.421337      8.145901
  C      -6.713752     -5.354611      8.491351
  O      -7.610363     -5.654197      7.712829
  C      -7.213477     -4.866749      9.864842
  O      -7.561383     -5.626578     10.734417
  C      -7.329322     -3.328130     10.001549
  O      -6.561251     -2.576209      9.457891
  Cl     -8.627320     -2.805649     11.052739
  C      -4.931071     -5.659352      6.806218
  H      -1.883729     -1.357045      1.618849
  H      -2.578213      1.030526      1.724797
  H      -5.999188     -2.532997      2.260314
  H      -8.586407     -6.374837      3.474867
  H     -10.293851     -5.305621      4.914195
  H      -5.918414     -3.326304      4.489802
  H      -1.532382     -5.466990      7.057527
  H      -2.135949     -5.105345      9.452302
  H      -5.733206     -5.858045      6.094535
  N      -4.377275     -2.882092      4.948712
  N      -4.813185     -1.893186      5.637375
  H      -4.148566     -1.096909      5.659875
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8050.674184287067
  N      -3.503518     -3.487835      2.147841
  C      -2.605062     -4.073156      1.159985
  C      -2.259136     -5.483195      1.607448
  N      -3.367048     -6.039059      2.427963
  C      -4.563606     -6.400645      1.607262
  C      -5.824601     -6.415508      2.468512
  N      -5.852440     -5.244112      3.336115
  Mo     -4.081941     -4.368272      3.827711
  N      -3.285075     -5.714981      5.010984
  C      -2.296415     -6.676498      4.527504
  C      -2.868331     -7.203415      3.219622
  H      -2.182350     -7.499593      5.248888
  H      -1.305062     -6.213505      4.391470
  H      -3.719529     -7.861033      3.435928
  H      -2.125443     -7.769934      2.636477
  H      -6.700464     -6.414814      1.798427
  H      -5.881071     -7.341086      3.072524
  H      -4.665109     -5.647674      0.815340
  H      -4.408300     -7.383065      1.132250
  H      -1.682180     -3.481746      1.051566
  H      -3.103293     -4.067952      0.174150
  H      -1.365751     -5.465479      2.246946
  H      -2.050675     -6.141173      0.748486
  C      -3.862555     -2.123954      2.010552
  C      -2.904674     -1.108869      1.808386
  C      -3.277702      0.230607      1.875195
  C      -4.596308      0.553574      2.180159
  F      -4.938294      1.856260      2.294281
  C      -5.581082     -0.424358      2.354044
  C      -6.980640     -0.139275      2.756233
  O      -7.886398     -0.942727      2.610601
  C      -7.344718      1.200598      3.453828
  O      -8.247440      1.891542      3.060016
  C      -6.538789      1.512708      4.743919
  O      -5.681305      0.778959      5.161497
  Cl     -7.007420      3.000787      5.527983
  C      -5.200703     -1.763795      2.204321
  C      -7.066558     -4.845338      3.939555
  C      -8.331975     -5.460043      4.015620
  C      -9.304102     -4.871304      4.843489
  C      -9.048560     -3.734058      5.617564
  F     -10.005649     -3.282706      6.448267
  C      -7.788078     -3.103794      5.569226
  C      -7.341378     -1.874996      6.300589
  O      -8.028438     -0.870947      6.273945
  C      -5.920159     -1.711065      6.977966
  O      -4.826446     -2.463758      7.259933
  C      -5.848724     -0.363415      7.737667
  O      -6.718146      0.310267      8.180444
  Cl     -4.101036      0.110102      8.002088
  C      -6.924948     -3.676586      4.676251
  C      -3.591664     -5.624562      6.389538
  C      -2.573457     -5.448691      7.353035
  C      -2.896741     -5.243025      8.687097
  C      -4.238567     -5.198868      9.060359
  F      -4.536345     -4.956041     10.351458
  C      -5.273016     -5.413548      8.142485
  C      -6.704734     -5.356552      8.493982
  O      -7.602658     -5.657123      7.717317
  C      -7.203033     -4.889293      9.874423
  O      -7.532867     -5.667103     10.735542
  C      -7.342355     -3.354870     10.031438
  O      -6.592646     -2.584442      9.488773
  Cl     -8.631764     -2.868039     11.111374
  C      -4.926140     -5.647127      6.801598
  H      -1.860003     -1.360724      1.624757
  H      -2.551277      1.029108      1.722842
  H      -5.978717     -2.526767      2.265544
  H      -8.575190     -6.382315      3.485557
  H     -10.288106     -5.332956      4.932533
  H      -5.935162     -3.313702      4.498296
  H      -1.526579     -5.453580      7.046380
  H      -2.125413     -5.094563      9.442961
  H      -5.729821     -5.842382      6.090689
  N      -4.362531     -2.866591      4.944169
  N      -4.799175     -1.901413      5.637606
  H      -4.148039     -1.095473      5.686112
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8050.682570479215
  N      -3.488816     -3.487412      2.152449
  C      -2.598078     -4.076998      1.161157
  C      -2.262690     -5.489252      1.606080
  N      -3.375619     -6.038391      2.424895
  C      -4.575312     -6.389658      1.606045
  C      -5.832124     -6.399681      2.472387
  N      -5.855304     -5.227690      3.341467
  Mo     -4.076357     -4.362189      3.824996
  N      -3.280485     -5.710190      5.004497
  C      -2.302228     -6.681547      4.520368
  C      -2.884866     -7.206376      3.216359
  H      -2.190796     -7.502945      5.244025
  H      -1.307866     -6.227141      4.377710
  H      -3.741613     -7.855102      3.437313
  H      -2.150513     -7.781246      2.630386
  H      -6.710794     -6.396470      1.806089
  H      -5.889633     -7.325302      3.076287
  H      -4.674143     -5.633562      0.816608
  H      -4.427194     -7.371271      1.126790
  H      -1.671663     -3.491299      1.051731
  H      -3.098891     -4.065880      0.176590
  H      -1.369840     -5.480086      2.246485
  H      -2.058085     -6.147362      0.746262
  C      -3.845740     -2.121430      2.013917
  C      -2.884223     -1.109901      1.813122
  C      -3.254228      0.230628      1.876009
  C      -4.573833      0.557832      2.171537
  F      -4.913449      1.861523      2.279285
  C      -5.562060     -0.417532      2.341120
  C      -6.964990     -0.126736      2.723291
  O      -7.872372     -0.927636      2.572373
  C      -7.331860      1.218621      3.406671
  O      -8.221049      1.917519      2.996457
  C      -6.546786      1.514528      4.712550
  O      -5.709332      0.762294      5.136872
  Cl     -7.011444      3.000511      5.502904
  C      -5.183549     -1.758403      2.201558
  C      -7.071467     -4.836526      3.944397
  C      -8.328988     -5.465703      4.023442
  C      -9.303811     -4.886778      4.855870
  C      -9.056456     -3.748149      5.632048
  F     -10.015106     -3.309257      6.466887
  C      -7.801726     -3.105752      5.582848
  C      -7.359724     -1.878951      6.317643
  O      -8.056969     -0.880440      6.295661
  C      -5.943687     -1.717874      6.994489
  O      -4.858708     -2.462522      7.286291
  C      -5.875772     -0.370227      7.740722
  O      -6.742087      0.301471      8.190831
  Cl     -4.120963      0.121885      7.985797
  C      -6.935771     -3.669212      4.684518
  C      -3.589507     -5.613289      6.383650
  C      -2.568553     -5.434255      7.344452
  C      -2.887590     -5.228499      8.678956
  C      -4.229063     -5.187873      9.055723
  F      -4.523251     -4.947052     10.347395
  C      -5.265757     -5.404261      8.140588
  C      -6.695802     -5.356992      8.499752
  O      -7.595918     -5.659956      7.726469
  C      -7.190676     -4.910252      9.887660
  O      -7.501425     -5.706157     10.739689
  C      -7.354638     -3.380565     10.065093
  O      -6.624552     -2.590973      9.524389
  Cl     -8.636618     -2.931975     11.172770
  C      -4.922795     -5.634809      6.798468
  H      -1.839293     -1.365400      1.635753
  H      -2.524863      1.027035      1.726178
  H      -5.962789     -2.519957      2.266648
  H      -8.564897     -6.389786      3.493430
  H     -10.282888     -5.358365      4.947656
  H      -5.950579     -3.301938      4.505119
  H      -1.522712     -5.437282      7.033984
  H      -2.114503     -5.078615      9.432819
  H      -5.728344     -5.828488      6.089229
  N      -4.350174     -2.853668      4.936642
  N      -4.782543     -1.914363      5.633914
  H      -4.145833     -1.098956      5.710371
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8050.690768972545
  N      -3.474179     -3.487011      2.157510
  C      -2.591004     -4.080554      1.162862
  C      -2.266332     -5.495002      1.605093
  N      -3.384426     -6.037395      2.421966
  C      -4.587096     -6.378119      1.604833
  C      -5.839680     -6.383499      2.476281
  N      -5.858144     -5.211074      3.347071
  Mo     -4.070867     -4.356053      3.822546
  N      -3.276088     -5.705636      4.997958
  C      -2.308320     -6.686668      4.513166
  C      -2.901782     -7.209124      3.213049
  H      -2.199445     -7.506416      5.239005
  H      -1.311070     -6.240873      4.363859
  H      -3.764024     -7.848840      3.438596
  H      -2.176159     -7.792232      2.624151
  H      -6.721142     -6.377606      1.813804
  H      -5.898247     -7.309279      3.079886
  H      -4.683160     -5.618759      0.818033
  H      -4.446137     -7.358758      1.121149
  H      -1.661066     -3.500577      1.052712
  H      -3.094163     -4.063306      0.179488
  H      -1.374217     -5.494544      2.246566
  H      -2.065482     -6.153131      0.744374
  C      -3.829033     -2.118909      2.017957
  C      -2.863836     -1.110987      1.818704
  C      -3.230745      0.230578      1.877766
  C      -4.551304      0.561981      2.163713
  F      -4.888526      1.866650      2.265025
  C      -5.542971     -0.410850      2.328741
  C      -6.949046     -0.114407      2.690362
  O      -7.858115     -0.912594      2.533911
  C      -7.318290      1.236679      3.358752
  O      -8.193482      1.943378      2.932124
  C      -6.554700      1.516474      4.680043
  O      -5.738482      0.745380      5.110964
  Cl     -7.016579      2.999510      5.477506
  C      -5.166464     -1.753082      2.199391
  C      -7.076312     -4.827664      3.949479
  C      -8.325667     -5.471405      4.031282
  C      -9.303196     -4.902608      4.868310
  C      -9.064246     -3.762743      5.646746
  F     -10.024404     -3.336536      6.485653
  C      -7.815458     -3.108112      5.596888
  C      -7.378472     -1.883481      6.334927
  O      -8.086120     -0.890787      6.317453
  C      -5.968020     -1.724839      7.010447
  O      -4.891885     -2.461149      7.311385
  C      -5.903343     -0.377454      7.742787
  O      -6.766272      0.292406      8.200415
  Cl     -4.141573      0.132705      7.968770
  C      -6.946478     -3.661987      4.693253
  C      -3.587682     -5.602303      6.377693
  C      -2.563906     -5.420345      7.335750
  C      -2.878575     -5.214502      8.670686
  C      -4.219678     -5.177083      9.050961
  F      -4.510176     -4.938231     10.343191
  C      -5.258684     -5.394928      8.138575
  C      -6.686894     -5.357000      8.505483
  O      -7.589318     -5.662703      7.735888
  C      -7.177681     -4.930065      9.900491
  O      -7.469279     -5.743177     10.743396
  C      -7.365355     -3.405584     10.097713
  O      -6.654817     -2.597797      9.558991
  Cl     -8.637465     -2.994471     11.233635
  C      -4.919761     -5.622517      6.795247
  H      -1.818692     -1.370163      1.647663
  H      -2.498431      1.024881      1.730583
  H      -5.946977     -2.513154      2.268270
  H      -8.554099     -6.397156      3.501120
  H     -10.277177     -5.384231      4.962672
  H      -5.965742     -3.290363      4.512472
  H      -1.519139     -5.421688      7.021403
  H      -2.103682     -5.063417      9.422529
  H      -5.727236     -5.814339      6.087684
  N      -4.337436     -2.840537      4.929423
  N      -4.766207     -1.927682      5.629969
  H      -4.145288     -1.103098      5.734683
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8050.698181479761
  N      -3.457647     -3.485606      2.162554
  C      -2.584014     -4.084583      1.163485
  C      -2.271248     -5.501499      1.603535
  N      -3.394427     -6.035881      2.419540
  C      -4.600844     -6.364226      1.604642
  C      -5.848524     -6.363880      2.481847
  N      -5.859780     -5.191751      3.355486
  Mo     -4.063087     -4.348314      3.821240
  N      -3.269113     -5.699530      4.991999
  C      -2.313916     -6.691774      4.505445
  C      -2.920562     -7.211489      3.210158
  H      -2.207761     -7.509916      5.233433
  H      -1.313513     -6.256001      4.348232
  H      -3.788760     -7.840813      3.441791
  H      -2.205287     -7.804174      2.617975
  H      -6.733259     -6.354096      1.823868
  H      -5.908677     -7.290058      3.084738
  H      -4.693613     -5.600893      0.821154
  H      -4.468798     -7.343665      1.115732
  H      -1.649767     -3.511948      1.050809
  H      -3.090839     -4.061233      0.182052
  H      -1.379469     -5.510312      2.245373
  H      -2.075421     -6.160145      0.742015
  C      -3.810755     -2.115578      2.022172
  C      -2.843022     -1.110323      1.823493
  C      -3.208712      0.231759      1.876883
  C      -4.530624      0.565717      2.152796
  F      -4.867184      1.870952      2.246471
  C      -5.524465     -0.405695      2.314325
  C      -6.933643     -0.104781      2.654948
  O      -7.843865     -0.901242      2.494893
  C      -7.305222      1.253830      3.303863
  O      -8.162698      1.969062      2.855958
  C      -6.567087      1.519953      4.641650
  O      -5.775370      0.730060      5.083628
  Cl     -7.023209      3.005040      5.438576
  C      -5.148361     -1.748790      2.196470
  C      -7.078579     -4.816378      3.959908
  C      -8.319771     -5.474567      4.046119
  C      -9.298986     -4.916453      4.888793
  C      -9.067519     -3.775503      5.669134
  F     -10.028003     -3.361875      6.513196
  C      -7.824986     -3.108496      5.616733
  C      -7.393513     -1.884719      6.355817
  O      -8.111317     -0.898022      6.341118
  C      -5.987834     -1.727481      7.027519
  O      -4.918467     -2.455324      7.337157
  C      -5.927498     -0.378705      7.747294
  O      -6.786302      0.285982      8.217971
  Cl     -4.159763      0.152652      7.946766
  C      -6.953961     -3.652090      4.707023
  C      -3.583931     -5.592470      6.372420
  C      -2.558537     -5.408025      7.328916
  C      -2.870644     -5.204239      8.664349
  C      -4.211639     -5.172196      9.047005
  F      -4.500100     -4.936839     10.339861
  C      -5.251670     -5.391747      8.136035
  C      -6.678531     -5.365760      8.508514
  O      -7.581551     -5.674634      7.740763
  C      -7.168216     -4.957102      9.908730
  O      -7.439708     -5.785681     10.743641
  C      -7.387072     -3.438874     10.120919
  O      -6.698271     -2.611474      9.584182
  Cl     -8.648561     -3.067822     11.284406
  C      -4.915089     -5.613992      6.791510
  H      -1.797330     -1.371926      1.659319
  H      -2.474638      1.024918      1.731662
  H      -5.929019     -2.508405      2.269774
  H      -8.541264     -6.401849      3.515862
  H     -10.267587     -5.408185      4.986715
  H      -5.977466     -3.276452      4.523648
  H      -1.514522     -5.405876      7.011851
  H      -2.094868     -5.051918      9.415109
  H      -5.723602     -5.804015      6.084648
  N      -4.320521     -2.824730      4.924745
  N      -4.747788     -1.935693      5.629494
  H      -4.143460     -1.102169      5.761030
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8050.704675823156
  N      -3.438473     -3.482887      2.167238
  C      -2.576540     -4.089576      1.162607
  C      -2.276752     -5.509361      1.601100
  N      -3.404778     -6.034303      2.417799
  C      -4.615725     -6.349375      1.605724
  C      -5.858179     -6.341438      2.489003
  N      -5.859621     -5.169624      3.365989
  Mo     -4.052709     -4.338343      3.821442
  N      -3.259592     -5.691453      4.987339
  C      -2.318970     -6.696851      4.498271
  C      -2.940308     -7.213622      3.208419
  H      -2.216211     -7.513394      5.228472
  H      -1.315071     -6.272649      4.332458
  H      -3.814827     -7.831327      3.447327
  H      -2.236587     -7.817175      2.613193
  H      -6.746419     -6.326787      1.835915
  H      -5.920890     -7.267862      3.091330
  H      -4.704568     -5.582025      0.825590
  H      -4.494265     -7.327746      1.111687
  H      -1.637189     -3.526175      1.045088
  H      -3.088629     -4.060381      0.184033
  H      -1.384758     -5.527810      2.242342
  H      -2.087463     -6.169101      0.738914
  C      -3.790542     -2.111175      2.024657
  C      -2.821540     -1.107619      1.825124
  C      -3.188022      0.234499      1.870440
  C      -4.511623      0.569668      2.136289
  F      -4.848851      1.875164      2.221186
  C      -5.506496     -0.401223      2.295775
  C      -6.918743     -0.097616      2.616880
  O      -7.828357     -0.895334      2.458109
  C      -7.293868      1.268004      3.246294
  O      -8.133984      1.990021      2.776789
  C      -6.583567      1.523377      4.600459
  O      -5.816687      0.717033      5.056076
  Cl     -7.039054      3.009890      5.395028
  C      -5.129019     -1.744766      2.190446
  C      -7.077988     -4.801987      3.974377
  C      -8.311369     -5.474096      4.065829
  C      -9.291746     -4.927158      4.914341
  C      -9.067245     -3.785205      5.696118
  F     -10.027312     -3.383691      6.545810
  C      -7.831258     -3.105907      5.640036
  C      -7.406373     -1.881460      6.378010
  O      -8.133195     -0.900261      6.364954
  C      -6.005505     -1.725747      7.044993
  O      -4.940709     -2.445778      7.363980
  C      -5.951354     -0.374279      7.755211
  O      -6.805573      0.282276      8.243004
  Cl     -4.179927      0.184056      7.915890
  C      -6.958497     -3.638455      4.724468
  C      -3.578870     -5.584428      6.368676
  C      -2.553574     -5.398221      7.325323
  C      -2.865657     -5.199482      8.661283
  C      -4.206943     -5.174326      9.044459
  F      -4.495659     -4.943836     10.337836
  C      -5.246305     -5.394843      8.132919
  C      -6.672585     -5.380781      8.507336
  O      -7.574327     -5.691590      7.738750
  C      -7.164601     -4.991846      9.911526
  O      -7.417062     -5.835071     10.738063
  C      -7.404973     -3.479727     10.141949
  O      -6.734609     -2.635878      9.606855
  Cl     -8.661088     -3.142093     11.322834
  C      -4.909678     -5.609732      6.787427
  H      -1.774940     -1.370354      1.668488
  H      -2.453393      1.027390      1.726011
  H      -5.908786     -2.504839      2.268859
  H      -8.526216     -6.402748      3.535371
  H     -10.254770     -5.428970      5.016217
  H      -5.985357     -3.259069      4.538148
  H      -1.509826     -5.390695      7.007315
  H      -2.090260     -5.046490      9.412357
  H      -5.718044     -5.797535      6.079843
  N      -4.299604     -2.805634      4.924700
  N      -4.729241     -1.936838      5.635451
  H      -4.141330     -1.095288      5.793034
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8050.711985138243
  N      -3.419187     -3.478187      2.171263
  C      -2.570639     -4.094508      1.159117
  C      -2.283084     -5.518049      1.594902
  N      -3.414309     -6.034007      2.415385
  C      -4.631086     -6.338572      1.607581
  C      -5.868490     -6.320183      2.497625
  N      -5.859228     -5.146745      3.377375
  Mo     -4.041967     -4.325938      3.823274
  N      -3.249073     -5.682385      4.984455
  C      -2.322715     -6.701928      4.492276
  C      -2.957302     -7.216324      3.206930
  H      -2.223607     -7.516877      5.224680
  H      -1.315398     -6.289313      4.318636
  H      -3.837203     -7.823539      3.452809
  H      -2.264203     -7.829844      2.609256
  H      -6.760287     -6.300891      1.849596
  H      -5.934561     -7.245928      3.100720
  H      -4.716421     -5.569295      0.828829
  H      -4.520569     -7.317054      1.110964
  H      -1.626149     -3.541069      1.034647
  H      -3.089823     -4.059103      0.184461
  H      -1.389488     -5.546232      2.233461
  H      -2.102354     -6.178610      0.731468
  C      -3.769762     -2.103614      2.023060
  C      -2.798801     -1.102686      1.821314
  C      -3.165090      0.239787      1.857483
  C      -4.489935      0.577557      2.113874
  F      -4.826341      1.883639      2.190132
  C      -5.486757     -0.391769      2.271769
  C      -6.901403     -0.084890      2.575497
  O      -7.811178     -0.882531      2.415787
  C      -7.279284      1.286176      3.188969
  O      -8.099840      2.016853      2.698568
  C      -6.600125      1.527729      4.560916
  O      -5.858325      0.705322      5.029091
  Cl     -7.051926      3.017036      5.352288
  C      -5.109039     -1.735986      2.178986
  C      -7.078020     -4.786745      3.989499
  C      -8.303374     -5.473001      4.085744
  C      -9.285708     -4.937577      4.939073
  C      -9.069358     -3.794466      5.722214
  F     -10.029682     -3.405213      6.576676
  C      -7.840318     -3.102530      5.663407
  C      -7.423215     -1.876880      6.400202
  O      -8.158667     -0.901001      6.387844
  C      -6.027761     -1.722185      7.063071
  O      -4.966564     -2.434356      7.392062
  C      -5.980662     -0.367663      7.764319
  O      -6.829707      0.279459      8.271033
  Cl     -4.206515      0.215294      7.889315
  C      -6.965075     -3.623435      4.742803
  C      -3.572190     -5.578947      6.368482
  C      -2.546500     -5.391209      7.324702
  C      -2.857868     -5.198987      8.661567
  C      -4.199121     -5.181845      9.046166
  F      -4.487338     -4.957282     10.340418
  C      -5.238247     -5.404345      8.134814
  C      -6.663632     -5.403628      8.512009
  O      -7.564118     -5.719991      7.744077
  C      -7.157115     -5.028091      9.918475
  O      -7.392558     -5.881504     10.739904
  C      -7.429531     -3.522635     10.155018
  O      -6.777685     -2.663091      9.621910
  Cl     -8.672073     -3.217907     11.360166
  C      -4.902355     -5.610989      6.788051
  H      -1.751529     -1.367413      1.672478
  H      -2.429303      1.031712      1.713141
  H      -5.888773     -2.495602      2.262440
  H      -8.510830     -6.403138      3.555081
  H     -10.242874     -5.449844      5.044168
  H      -5.995160     -3.239944      4.554485
  H      -1.503289     -5.376787      7.005069
  H      -2.082455     -5.045167      9.412511
  H      -5.710923     -5.797335      6.080363
  N      -4.280384     -2.783899      4.928255
  N      -4.714967     -1.934454      5.645427
  H      -4.144228     -1.085382      5.828999
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8050.717219876659
  N      -3.401235     -3.476841      2.173838
  C      -2.565277     -4.100676      1.156410
  C      -2.290070     -5.525907      1.592879
  N      -3.425713     -6.031491      2.414782
  C      -4.646581     -6.322849      1.609902
  C      -5.878391     -6.297595      2.506070
  N      -5.858380     -5.124945      3.388786
  Mo     -4.031335     -4.315958      3.822557
  N      -3.237537     -5.672408      4.979471
  C      -2.326932     -6.704927      4.484907
  C      -2.977944     -7.216896      3.206536
  H      -2.230376     -7.517538      5.220157
  H      -1.316788     -6.304085      4.300979
  H      -3.863667     -7.811856      3.461227
  H      -2.297651     -7.841548      2.605516
  H      -6.773803     -6.273135      1.863291
  H      -5.946709     -7.223586      3.108598
  H      -4.728219     -5.549348      0.834864
  H      -4.546230     -7.299835      1.107997
  H      -1.616200     -3.556293      1.025826
  H      -3.090343     -4.060982      0.185045
  H      -1.396426     -5.562201      2.230877
  H      -2.115838     -6.188861      0.729909
  C      -3.751828     -2.101443      2.024443
  C      -2.780357     -1.101608      1.821523
  C      -3.147996      0.240617      1.851095
  C      -4.474315      0.578360      2.100213
  F      -4.811734      1.884385      2.170447
  C      -5.471259     -0.391263      2.257256
  C      -6.887894     -0.083625      2.546998
  O      -7.797359     -0.882206      2.388953
  C      -7.268401      1.295094      3.138846
  O      -8.072006      2.030456      2.627747
  C      -6.616842      1.529394      4.524941
  O      -5.891009      0.697749      5.001784
  Cl     -7.054379      3.029379      5.303959
  C      -5.091794     -1.735313      2.174242
  C      -7.075099     -4.771672      4.007046
  C      -8.292954     -5.470356      4.109663
  C      -9.275001     -4.944834      4.969153
  C      -9.063726     -3.800763      5.752952
  F     -10.022084     -3.422114      6.613766
  C      -7.840956     -3.097814      5.689104
  C      -7.429552     -1.871137      6.424108
  O      -8.173109     -0.900371      6.415106
  C      -6.037357     -1.717647      7.080422
  O      -4.979299     -2.424741      7.415287
  C      -5.992556     -0.360399      7.771745
  O      -6.832502      0.276401      8.303989
  Cl     -4.215592      0.244956      7.852996
  C      -6.965336     -3.608493      4.762045
  C      -3.565786     -5.569045      6.363673
  C      -2.541257     -5.375301      7.320128
  C      -2.853738     -5.186442      8.657020
  C      -4.195330     -5.179679      9.041415
  F      -4.485013     -4.959341     10.335843
  C      -5.232589     -5.409362      8.129664
  C      -6.657139     -5.427449      8.508744
  O      -7.554142     -5.759104      7.742986
  C      -7.153729     -5.062889      9.916223
  O      -7.368927     -5.924538     10.734918
  C      -7.485195     -3.568561     10.145996
  O      -6.858545     -2.687857      9.617961
  Cl     -8.700769     -3.308630     11.389722
  C      -4.895568     -5.609662      6.782347
  H      -1.732294     -1.366854      1.678869
  H      -2.412327      1.032836      1.707246
  H      -5.870104     -2.495833      2.262860
  H      -8.495117     -6.401572      3.578988
  H     -10.226807     -5.466010      5.079194
  H      -5.998065     -3.221930      4.569667
  H      -1.498333     -5.352563      6.999911
  H      -2.079524     -5.028032      9.408303
  H      -5.702999     -5.798565      6.074103
  N      -4.255972     -2.765160      4.927268
  N      -4.692908     -1.932703      5.651312
  H      -4.138506     -1.076943      5.858270
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8050.721830494650
  N      -3.382958     -3.473780      2.178450
  C      -2.559438     -4.105060      1.155852
  C      -2.296163     -5.531724      1.593530
  N      -3.436613     -6.027057      2.416030
  C      -4.660672     -6.304829      1.612959
  C      -5.887251     -6.273944      2.514441
  N      -5.856587     -5.102812      3.400697
  Mo     -4.020644     -4.305094      3.824014
  N      -3.226022     -5.661463      4.976536
  C      -2.331486     -6.706773      4.479225
  C      -2.998553     -7.215634      3.207710
  H      -2.237639     -7.517354      5.216955
  H      -1.318734     -6.317644      4.285376
  H      -3.889969     -7.798200      3.470941
  H      -2.331183     -7.851246      2.603545
  H      -6.785946     -6.244127      1.876549
  H      -5.957807     -7.200541      3.115828
  H      -4.738259     -5.526262      0.842521
  H      -4.569962     -7.279644      1.104878
  H      -1.606038     -3.569729      1.018874
  H      -3.090405     -4.061587      0.187895
  H      -1.402979     -5.575460      2.231566
  H      -2.127607     -6.197096      0.731282
  C      -3.735174     -2.098076      2.027266
  C      -2.764365     -1.098196      1.822927
  C      -3.134984      0.243278      1.843189
  C      -4.463445      0.579618      2.082643
  F      -4.803536      1.885273      2.143671
  C      -5.459487     -0.391200      2.239209
  C      -6.878543     -0.083763      2.513462
  O      -7.786003     -0.886462      2.363939
  C      -7.262067      1.301837      3.084588
  O      -8.048255      2.041859      2.553490
  C      -6.630695      1.533642      4.480026
  O      -5.932818      0.686905      4.971850
  Cl     -7.072598      3.033490      5.256689
  C      -5.076589     -1.734891      2.168918
  C      -7.070292     -4.756721      4.026071
  C      -8.280687     -5.467559      4.134987
  C      -9.262196     -4.952551      5.000984
  C      -9.055959     -3.807621      5.785179
  F     -10.011788     -3.439358      6.652792
  C      -7.839819     -3.093563      5.715639
  C      -7.434655     -1.864884      6.447425
  O      -8.184777     -0.898288      6.440811
  C      -6.045597     -1.712921      7.097536
  O      -4.991111     -2.415065      7.439066
  C      -6.002763     -0.352510      7.779805
  O      -6.832426      0.273394      8.338528
  Cl     -4.225752      0.278132      7.810366
  C      -6.963286     -3.593662      4.782609
  C      -3.561735     -5.561417      6.360513
  C      -2.540639     -5.363352      7.319850
  C      -2.857053     -5.182708      8.656922
  C      -4.199553     -5.187646      9.038611
  F      -4.493417     -4.973828     10.333052
  C      -5.233065     -5.419693      8.123195
  C      -6.658099     -5.451293      8.498602
  O      -7.551281     -5.777181      7.725860
  C      -7.162948     -5.104864      9.906919
  O      -7.369051     -5.977751     10.716209
  C      -7.485647     -3.612729     10.160572
  O      -6.867238     -2.726079      9.630949
  Cl     -8.726480     -3.364595     11.382792
  C      -4.891935     -5.610389      6.775571
  H      -1.715114     -1.362798      1.687599
  H      -2.400354      1.036478      1.699088
  H      -5.852703     -2.497050      2.262858
  H      -8.477411     -6.399797      3.604229
  H     -10.208344     -5.482831      5.116291
  H      -5.998227     -3.204231      4.586535
  H      -1.497388     -5.331308      7.001410
  H      -2.085541     -5.022077      9.410551
  H      -5.696898     -5.798672      6.064445
  N      -4.229619     -2.747405      4.929842
  N      -4.670682     -1.930640      5.660810
  H      -4.131621     -1.069177      5.890286
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8050.726161690346
  N      -3.365877     -3.471193      2.181150
  C      -2.555152     -4.110984      1.153512
  C      -2.302829     -5.538451      1.593939
  N      -3.447701     -6.023090      2.417982
  C      -4.674435     -6.289449      1.616390
  C      -5.896486     -6.251984      2.522405
  N      -5.855282     -5.081059      3.410663
  Mo     -4.011608     -4.293249      3.825058
  N      -3.215636     -5.648596      4.974872
  C      -2.336832     -6.706910      4.475500
  C      -3.018793     -7.213982      3.210804
  H      -2.245462     -7.514680      5.216482
  H      -1.321855     -6.329138      4.271711
  H      -3.915321     -7.784502      3.482711
  H      -2.363818     -7.860264      2.604250
  H      -6.798040     -6.217212      1.888885
  H      -5.969822     -7.178411      3.123747
  H      -4.747962     -5.506900      0.849577
  H      -4.592260     -7.262638      1.103628
  H      -1.597798     -3.584538      1.008958
  H      -3.092600     -4.065059      0.189262
  H      -1.410089     -5.588032      2.232046
  H      -2.139774     -6.207391      0.733379
  C      -3.719496     -2.094803      2.025404
  C      -2.748388     -1.095845      1.819126
  C      -3.120196      0.245336      1.829259
  C      -4.450214      0.582125      2.059636
  F      -4.790865      1.887905      2.111598
  C      -5.446561     -0.388471      2.216613
  C      -6.867211     -0.079776      2.479006
  O      -7.773737     -0.885102      2.337252
  C      -7.251856      1.311170      3.034651
  O      -8.024626      2.054853      2.489204
  C      -6.646954      1.533663      4.443140
  O      -5.964380      0.678221      4.941413
  Cl     -7.081118      3.038313      5.214636
  C      -5.062055     -1.732384      2.158388
  C      -7.065078     -4.740710      4.042998
  C      -8.268656     -5.462258      4.158441
  C      -9.249774     -4.955909      5.029284
  C      -9.047847     -3.809701      5.812637
  F     -10.001086     -3.449858      6.686271
  C      -7.837604     -3.086167      5.737915
  C      -7.439151     -1.855518      6.467314
  O      -8.194393     -0.892033      6.463570
  C      -6.053351     -1.706475      7.113752
  O      -5.002135     -2.407923      7.461343
  C      -6.010121     -0.344110      7.787966
  O      -6.828091      0.271525      8.372940
  Cl     -4.234421      0.310842      7.766090
  C      -6.959562     -3.576927      4.799746
  C      -3.559034     -5.551926      6.358963
  C      -2.541463     -5.344877      7.320138
  C      -2.861407     -5.169985      8.657034
  C      -4.204402     -5.189950      9.036540
  F      -4.502395     -4.981723     10.330831
  C      -5.233872     -5.431308      8.118942
  C      -6.658214     -5.483579      8.493525
  O      -7.545848     -5.826553      7.721684
  C      -7.167854     -5.152432      9.903102
  O      -7.353184     -6.032946     10.709366
  C      -7.518257     -3.667786     10.162066
  O      -6.914184     -2.769106      9.636543
  Cl     -8.737523     -3.446963     11.411800
  C      -4.889188     -5.614195      6.771130
  H      -1.698300     -1.361120      1.691369
  H      -2.385557      1.038442      1.684399
  H      -5.837279     -2.494830      2.257481
  H      -8.460432     -6.395809      3.628357
  H     -10.190753     -5.494175      5.149827
  H      -5.995308     -3.184650      4.600863
  H      -1.498342     -5.300747      7.002639
  H      -2.092719     -5.002805      9.412160
  H      -5.691406     -5.806738      6.058147
  N      -4.202119     -2.729585      4.933157
  N      -4.648048     -1.926531      5.672044
  H      -4.123176     -1.060353      5.924272
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8050.730161339912
  N      -3.350596     -3.467474      2.182960
  C      -2.555298     -4.116437      1.148573
  C      -2.311919     -5.544608      1.591720
  N      -3.458949     -6.018912      2.420025
  C      -4.689512     -6.275255      1.622095
  C      -5.905821     -6.230774      2.534208
  N      -5.852966     -5.059665      3.423743
  Mo     -4.001495     -4.280078      3.827256
  N      -3.201241     -5.633746      4.973621
  C      -2.339157     -6.705308      4.471142
  C      -3.037064     -7.211216      3.214237
  H      -2.249225     -7.509905      5.215565
  H      -1.322522     -6.338682      4.256258
  H      -3.937685     -7.770125      3.496313
  H      -2.394863     -7.867864      2.605079
  H      -6.811104     -6.191233      1.906406
  H      -5.981115     -7.156630      3.136125
  H      -4.760462     -5.489402      0.858420
  H      -4.616278     -7.247144      1.105505
  H      -1.594787     -3.598730      0.993580
  H      -3.101784     -4.068607      0.189590
  H      -1.418178     -5.598952      2.227887
  H      -2.155887     -6.217217      0.732741
  C      -3.707009     -2.091085      2.022098
  C      -2.736509     -1.092678      1.811925
  C      -3.110385      0.247821      1.812074
  C      -4.441864      0.583729      2.035973
  F      -4.784048      1.889283      2.079975
  C      -5.437330     -0.387481      2.195634
  C      -6.858938     -0.079154      2.450921
  O      -7.765507     -0.885281      2.313752
  C      -7.243668      1.318850      2.986395
  O      -7.996145      2.068950      2.421778
  C      -6.655785      1.539858      4.402418
  O      -5.998555      0.672045      4.913589
  Cl     -7.079941      3.051869      5.164811
  C      -5.050514     -1.730990      2.149022
  C      -7.058026     -4.725263      4.065792
  C      -8.254466     -5.457446      4.189714
  C      -9.233762     -4.960328      5.067154
  C      -9.035232     -3.812779      5.849039
  F      -9.984386     -3.460992      6.730200
  C      -7.831630     -3.079375      5.766800
  C      -7.438940     -1.846446      6.493798
  O      -8.198113     -0.885414      6.494760
  C      -6.054381     -1.699800      7.134020
  O      -5.006971     -2.399820      7.485956
  C      -6.008999     -0.334896      7.800249
  O      -6.812402      0.268716      8.415737
  Cl     -4.232805      0.335355      7.738245
  C      -6.953250     -3.560472      4.822430
  C      -3.551988     -5.542563      6.358012
  C      -2.539224     -5.324028      7.321515
  C      -2.863940     -5.157069      8.658305
  C      -4.207375     -5.195707      9.034903
  F      -4.510643     -4.994626     10.329001
  C      -5.231608     -5.447484      8.114166
  C      -6.655821     -5.522284      8.484884
  O      -7.536521     -5.872361      7.708138
  C      -7.175258     -5.200003      9.892378
  O      -7.363768     -6.086162     10.691700
  C      -7.554528     -3.722191     10.147364
  O      -6.963973     -2.813304      9.623066
  Cl     -8.801016     -3.522278     11.374329
  C      -4.881914     -5.621374      6.766515
  H      -1.685697     -1.358027      1.689995
  H      -2.376688      1.041366      1.664830
  H      -5.824054     -2.494267      2.255097
  H      -8.441809     -6.392273      3.660553
  H     -10.169031     -5.506864      5.194646
  H      -5.990485     -3.165142      4.619469
  H      -1.496398     -5.264689      7.005531
  H      -2.099020     -4.981890      9.415440
  H      -5.680497     -5.819159      6.050980
  N      -4.172133     -2.712067      4.938878
  N      -4.622684     -1.922455      5.686464
  H      -4.111080     -1.051874      5.959414
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8050.733700645558
  N      -3.333529     -3.462525      2.185567
  C      -2.553031     -4.121694      1.145351
  C      -2.318614     -5.550944      1.591059
  N      -3.468229     -6.015280      2.422566
  C      -4.701535     -6.262383      1.626335
  C      -5.914242     -6.209495      2.541869
  N      -5.850893     -5.038082      3.432737
  Mo     -3.992369     -4.265465      3.830515
  N      -3.189520     -5.618437      4.974963
  C      -2.344280     -6.704144      4.470696
  C      -3.054773     -7.208587      3.219706
  H      -2.258127     -7.505495      5.218838
  H      -1.325471     -6.349141      4.247384
  H      -3.959857     -7.755986      3.509793
  H      -2.423649     -7.875296      2.609885
  H      -6.821826     -6.164010      1.917927
  H      -5.993720     -7.134600      3.144282
  H      -4.768236     -5.474077      0.864802
  H      -4.636357     -7.233538      1.107389
  H      -1.589391     -3.612927      0.980630
  H      -3.107823     -4.071739      0.191378
  H      -1.424393     -5.609782      2.226024
  H      -2.168865     -6.226828      0.733586
  C      -3.691829     -2.086176      2.017515
  C      -2.720700     -1.088994      1.805714
  C      -3.095004      0.251240      1.795420
  C      -4.427984      0.587764      2.010261
  F      -4.770111      1.893524      2.045152
  C      -5.424098     -0.382841      2.169937
  C      -6.847677     -0.074013      2.414116
  O      -7.752261     -0.883475      2.283563
  C      -7.235080      1.326535      2.940893
  O      -7.978641      2.078636      2.367535
  C      -6.677719      1.534759      4.371537
  O      -6.031917      0.660774      4.886811
  Cl     -7.097211      3.049113      5.131709
  C      -5.036129     -1.726644      2.135823
  C      -7.053242     -4.708717      4.082865
  C      -8.243556     -5.450084      4.211149
  C      -9.222679     -4.962158      5.093404
  C      -9.028332     -3.814303      5.875485
  F      -9.974913     -3.470362      6.762596
  C      -7.830691     -3.072160      5.789196
  C      -7.443531     -1.838334      6.517286
  O      -8.204327     -0.878352      6.522918
  C      -6.059125     -1.693313      7.153300
  O      -5.015823     -2.392657      7.510325
  C      -6.010324     -0.325456      7.811336
  O      -6.801879      0.272161      8.446702
  Cl     -4.242307      0.374609      7.684639
  C      -6.950509     -3.543362      4.840342
  C      -3.550028     -5.534934      6.359365
  C      -2.544595     -5.303035      7.327106
  C      -2.876682     -5.144147      8.663212
  C      -4.220838     -5.203219      9.034317
  F      -4.532479     -5.009936     10.327611
  C      -5.237575     -5.466835      8.108707
  C      -6.661864     -5.564158      8.473376
  O      -7.532674     -5.933261      7.694388
  C      -7.193320     -5.252264      9.878667
  O      -7.348454     -6.138338     10.685271
  C      -7.564351     -3.774481     10.144569
  O      -6.976132     -2.865927      9.616542
  Cl     -8.787265     -3.574800     11.395428
  C      -4.880173     -5.632437      6.761952
  H      -1.669259     -1.355463      1.691543
  H      -2.361034      1.044311      1.647096
  H      -5.809346     -2.489801      2.245835
  H      -8.426122     -6.385192      3.681083
  H     -10.152988     -5.516101      5.225054
  H      -5.988566     -3.145158      4.635815
  H      -1.501832     -5.226919      7.014560
  H      -2.117290     -4.959613      9.423665
  H      -5.673513     -5.836513      6.042446
  N      -4.146228     -2.695824      4.947264
  N      -4.602723     -1.918684      5.702827
  H      -4.102962     -1.044493      5.994375
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8050.736343058999
  N      -3.318048     -3.456972      2.183195
  C      -2.558580     -4.129388      1.134743
  C      -2.330913     -5.559740      1.582525
  N      -3.477622     -6.013761      2.423748
  C      -4.717041     -6.254539      1.635256
  C      -5.923699     -6.189083      2.557007
  N      -5.846137     -5.016333      3.446777
  Mo     -3.979210     -4.247796      3.834184
  N      -3.169710     -5.599944      4.975745
  C      -2.345207     -6.701899      4.468714
  C      -3.069685     -7.205677      3.225317
  H      -2.263143     -7.499195      5.221349
  H      -1.324177     -6.360095      4.235715
  H      -3.978180     -7.741862      3.525483
  H      -2.449618     -7.882692      2.615591
  H      -6.834974     -6.136544      1.939204
  H      -6.007534     -7.112186      3.161721
  H      -4.781845     -5.467194      0.872571
  H      -4.662249     -7.227362      1.118518
  H      -1.592582     -3.630595      0.954577
  H      -3.126588     -4.077630      0.188872
  H      -1.432503     -5.622443      2.211065
  H      -2.192371     -6.238639      0.725644
  C      -3.678749     -2.082117      2.004914
  C      -2.707999     -1.085881      1.788341
  C      -3.083810      0.253740      1.768154
  C      -4.417967      0.589742      1.978294
  F      -4.761037      1.895359      2.006068
  C      -5.413518     -0.380821      2.140966
  C      -6.838468     -0.072534      2.379936
  O      -7.740802     -0.885420      2.256263
  C      -7.228249      1.328353      2.905092
  O      -7.953904      2.090045      2.321831
  C      -6.678124      1.533574      4.339785
  O      -6.074438      0.640522      4.873690
  Cl     -7.111177      3.041923      5.104206
  C      -5.023612     -1.724664      2.118408
  C      -7.045894     -4.690337      4.108029
  C      -8.231385     -5.438412      4.241627
  C      -9.208168     -4.959840      5.131008
  C      -9.015082     -3.813312      5.914466
  F      -9.956576     -3.477128      6.810577
  C      -7.823234     -3.063570      5.822067
  C      -7.437939     -1.831018      6.555290
  O      -8.198169     -0.871133      6.572496
  C      -6.047652     -1.685259      7.181328
  O      -5.006484     -2.382691      7.538565
  C      -5.993374     -0.312704      7.832521
  O      -6.769739      0.277006      8.492703
  Cl     -4.229510      0.401296      7.661239
  C      -6.944682     -3.524824      4.866545
  C      -3.536081     -5.525555      6.361086
  C      -2.537482     -5.277121      7.330948
  C      -2.876061     -5.123977      8.666367
  C      -4.220191     -5.202825      9.033385
  F      -4.538860     -5.014069     10.325648
  C      -5.230297     -5.479692      8.104333
  C      -6.655349     -5.596583      8.461282
  O      -7.513640     -5.989784      7.680081
  C      -7.199101     -5.299111      9.865180
  O      -7.370045     -6.193387     10.659208
  C      -7.621759     -3.833615     10.121711
  O      -7.051548     -2.906605      9.604126
  Cl     -8.912036     -3.672373     11.308087
  C      -4.865727     -5.641874      6.759087
  H      -1.656182     -1.352789      1.678804
  H      -2.350747      1.046880      1.616192
  H      -5.795767     -2.488365      2.232775
  H      -8.411314     -6.372844      3.709718
  H     -10.133818     -5.520210      5.267822
  H      -5.985011     -3.123646      4.658314
  H      -1.495486     -5.183787      7.020701
  H      -2.121808     -4.927789      9.428941
  H      -5.654192     -5.853957      6.036597
  N      -4.120587     -2.679392      4.959120
  N      -4.581397     -1.911823      5.724800
  H      -4.088780     -1.033991      6.026637
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8050.738631269385
  N      -3.304537     -3.449654      2.182074
  C      -2.567082     -4.134533      1.125267
  C      -2.343919     -5.565504      1.574303
  N      -3.485772     -6.010763      2.426105
  C      -4.730928     -6.248383      1.645884
  C      -5.932270     -6.169992      2.572613
  N      -5.842428     -4.995904      3.460634
  Mo     -3.967897     -4.227884      3.839681
  N      -3.150063     -5.579057      4.978717
  C      -2.345912     -6.696239      4.469098
  C      -3.081741     -7.199958      3.232716
  H      -2.268076     -7.489259      5.226386
  H      -1.322864     -6.366732      4.227682
  H      -3.992837     -7.726741      3.541577
  H      -2.470625     -7.885760      2.623813
  H      -6.846446     -6.110303      1.959926
  H      -6.020995     -7.090927      3.179791
  H      -4.794547     -5.464032      0.880017
  H      -4.684662     -7.224040      1.133931
  H      -1.599742     -3.644641      0.928889
  H      -3.149099     -4.080899      0.188223
  H      -1.440570     -5.631266      2.195410
  H      -2.216749     -6.246635      0.717488
  C      -3.667563     -2.076547      1.993223
  C      -2.696404     -1.081236      1.775616
  C      -3.072780      0.258000      1.750535
  C      -4.408232      0.592639      1.957198
  F      -4.752304      1.897992      1.983024
  C      -5.403455     -0.378517      2.118112
  C      -6.829675     -0.071810      2.350966
  O      -7.733552     -0.879728      2.208470
  C      -7.220715      1.332398      2.865318
  O      -7.927815      2.100804      2.268652
  C      -6.706402      1.524380      4.316304
  O      -6.116646      0.626108      4.857828
  Cl     -7.103510      3.051857      5.062333
  C      -5.012585     -1.721945      2.102139
  C      -7.041450     -4.674669      4.132402
  C      -8.221687     -5.429885      4.269241
  C      -9.196783     -4.961677      5.166079
  C      -9.006160     -3.817316      5.952586
  F      -9.942999     -3.490740      6.857837
  C      -7.820870     -3.058729      5.855108
  C      -7.437209     -1.827859      6.595546
  O      -8.197591     -0.869279      6.627065
  C      -6.037896     -1.675373      7.210954
  O      -4.997935     -2.368970      7.567828
  C      -5.975739     -0.296351      7.848512
  O      -6.733534      0.284905      8.536666
  Cl     -4.209281      0.417961      7.650776
  C      -6.943647     -3.509586      4.892561
  C      -3.524018     -5.518417      6.364951
  C      -2.535061     -5.249386      7.338375
  C      -2.881908     -5.105627      8.673068
  C      -4.225395     -5.213244      9.034738
  F      -4.553386     -5.032866     10.325894
  C      -5.226044     -5.509074      8.101243
  C      -6.650913     -5.655511      8.449706
  O      -7.498185     -6.052140      7.658223
  C      -7.215408     -5.346920      9.843658
  O      -7.395606     -6.233064     10.644340
  C      -7.647335     -3.880713     10.078920
  O      -7.075261     -2.957503      9.556587
  Cl     -8.986520     -3.713023     11.208415
  C      -4.852383     -5.662179      6.757343
  H      -1.644273     -1.349014      1.670915
  H      -2.340187      1.051482      1.598423
  H      -5.783940     -2.486492      2.217139
  H      -8.398247     -6.363344      3.734768
  H     -10.117522     -5.529035      5.306997
  H      -5.987427     -3.104466      4.681154
  H      -1.494424     -5.133133      7.031411
  H      -2.134851     -4.894304      9.438621
  H      -5.633813     -5.886447      6.030931
  N      -4.102478     -2.664488      4.970274
  N      -4.565838     -1.905947      5.743514
  H      -4.080022     -1.022827      6.050173
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8050.740753803520
  N      -3.291713     -3.443398      2.179209
  C      -2.576228     -4.141527      1.115274
  C      -2.357084     -5.572437      1.566686
  N      -3.494028     -6.008584      2.428689
  C      -4.744049     -6.244719      1.656158
  C      -5.941028     -6.152547      2.586262
  N      -5.840248     -4.976531      3.471398
  Mo     -3.958566     -4.207289      3.843603
  N      -3.132817     -5.556326      4.982212
  C      -2.348907     -6.688915      4.471718
  C      -3.094350     -7.193842      3.242062
  H      -2.275796     -7.476816      5.234519
  H      -1.323792     -6.371821      4.222634
  H      -4.008095     -7.711401      3.558756
  H      -2.490973     -7.888628      2.635601
  H      -6.857166     -6.086090      1.977342
  H      -6.035438     -7.070799      3.196583
  H      -4.806242     -5.465001      0.885437
  H      -4.705235     -7.224134      1.150987
  H      -1.607866     -3.660444      0.902556
  H      -3.171832     -4.086640      0.186984
  H      -1.449046     -5.640443      2.180752
  H      -2.240566     -6.256198      0.710450
  C      -3.654431     -2.071315      1.978109
  C      -2.680567     -1.078632      1.761078
  C      -3.054241      0.261329      1.731722
  C      -4.390283      0.598445      1.934368
  F      -4.731535      1.904527      1.959202
  C      -5.387908     -0.370610      2.092357
  C      -6.815444     -0.062715      2.318281
  O      -7.719029     -0.869179      2.167315
  C      -7.209548      1.340059      2.835276
  O      -7.900330      2.118366      2.232761
  C      -6.707094      1.523365      4.292358
  O      -6.149961      0.610669      4.844075
  Cl     -7.096384      3.052994      5.038273
  C      -4.998921     -1.714916      2.081959
  C      -7.039647     -4.660493      4.151949
  C      -8.214614     -5.423047      4.290329
  C      -9.189160     -4.965639      5.193515
  C      -9.001994     -3.824108      5.984132
  F      -9.934969     -3.508260      6.897974
  C      -7.823413     -3.056356      5.883308
  C      -7.442268     -1.828532      6.633194
  O      -8.203391     -0.872261      6.682523
  C      -6.033837     -1.667560      7.238587
  O      -4.995241     -2.357325      7.594868
  C      -5.964423     -0.282404      7.861819
  O      -6.706568      0.295149      8.569417
  Cl     -4.205945      0.448730      7.611459
  C      -6.946855     -3.496109      4.913882
  C      -3.515155     -5.508811      6.369047
  C      -2.537237     -5.215064      7.345664
  C      -2.892814     -5.077635      8.679023
  C      -4.234782     -5.216007      9.035057
  F      -4.572939     -5.041851     10.324498
  C      -5.224483     -5.536110      8.097872
  C      -6.647599     -5.715226      8.439623
  O      -7.480852     -6.134481      7.644972
  C      -7.230292     -5.399262      9.825218
  O      -7.394613     -6.274840     10.640495
  C      -7.678265     -3.934735     10.040683
  O      -7.106161     -3.012553      9.518010
  Cl     -9.020499     -3.765507     11.165764
  C      -4.841418     -5.682543      6.755714
  H      -1.628716     -1.349696      1.661653
  H      -2.319873      1.053285      1.580494
  H      -5.771667     -2.478290      2.195987
  H      -8.387040     -6.355479      3.752955
  H     -10.105035     -5.540137      5.337016
  H      -5.994259     -3.085741      4.699912
  H      -1.498675     -5.074546      7.041915
  H      -2.154099     -4.847379      9.447160
  H      -5.614764     -5.922643      6.025750
  N      -4.089996     -2.650369      4.978966
  N      -4.556320     -1.901294      5.759516
  H      -4.078007     -1.012689      6.069958
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8050.742578326197
  N      -3.278421     -3.438375      2.174321
  C      -2.584887     -4.150444      1.104168
  C      -2.371010     -5.581369      1.558454
  N      -3.503473     -6.007178      2.430579
  C      -4.758793     -6.241224      1.666565
  C      -5.950683     -6.134530      2.600698
  N      -5.837994     -4.956566      3.482538
  Mo     -3.948328     -4.186737      3.846220
  N      -3.115588     -5.533819      4.984732
  C      -2.352499     -6.681902      4.473625
  C      -3.108602     -7.188158      3.251365
  H      -2.283650     -7.464519      5.241997
  H      -1.325518     -6.377701      4.216191
  H      -4.025078     -7.695814      3.576336
  H      -2.513510     -7.892719      2.647915
  H      -6.868869     -6.061427      1.995699
  H      -6.050799     -7.049903      3.214461
  H      -4.819866     -5.466858      0.890333
  H      -4.728417     -7.224685      1.168809
  H      -1.615401     -3.678988      0.875305
  H      -3.193384     -4.094003      0.184451
  H      -1.458412     -5.652383      2.165461
  H      -2.265385     -6.267774      0.702866
  C      -3.639225     -2.066906      1.960849
  C      -2.662163     -1.077058      1.745048
  C      -3.032316      0.263794      1.711517
  C      -4.368577      0.604399      1.909704
  F      -4.706167      1.911421      1.932519
  C      -5.369316     -0.361792      2.064174
  C      -6.798231     -0.051406      2.280593
  O      -7.701121     -0.857148      2.122474
  C      -7.194760      1.348014      2.805989
  O      -7.881995      2.131122      2.206041
  C      -6.720920      1.510753      4.275736
  O      -6.177464      0.589948      4.827481
  Cl     -7.098945      3.041478      5.025506
  C      -4.983189     -1.707476      2.059041
  C      -7.036988     -4.645259      4.171884
  C      -8.207006     -5.414641      4.312818
  C      -9.180060     -4.967846      5.222987
  C      -8.995371     -3.829327      6.017401
  F      -9.923797     -3.523622      6.940058
  C      -7.823208     -3.053146      5.912201
  C      -7.444100     -1.829083      6.669605
  O      -8.205990     -0.875737      6.738037
  C      -6.026920     -1.659638      7.263435
  O      -4.990172     -2.344552      7.619237
  C      -5.952457     -0.268965      7.873824
  O      -6.681254      0.305116      8.597494
  Cl     -4.203489      0.479007      7.577188
  C      -6.948457     -3.481888      4.935468
  C      -3.505380     -5.497532      6.372198
  C      -2.538249     -5.180161      7.351375
  C      -2.901894     -5.047475      8.683301
  C      -4.242033     -5.212197      9.033982
  F      -4.589750     -5.041289     10.321366
  C      -5.221490     -5.553177      8.093280
  C      -6.643469     -5.755925      8.427450
  O      -7.461461     -6.205215      7.633368
  C      -7.238941     -5.450405      9.810455
  O      -7.397062     -6.327639     10.624928
  C      -7.712897     -3.993118     10.021776
  O      -7.149247     -3.061353      9.506376
  Cl     -9.084451     -3.847136     11.113645
  C      -4.829422     -5.696655      6.753351
  H      -1.610765     -1.351829      1.650895
  H      -2.295664      1.053758      1.561311
  H      -5.757899     -2.469108      2.171982
  H      -8.376054     -6.346179      3.773059
  H     -10.091236     -5.548996      5.369353
  H      -5.999402     -3.065702      4.717594
  H      -1.501978     -5.018227      7.050607
  H      -2.171256     -4.799723      9.453654
  H      -5.595093     -5.950734      6.020073
  N      -4.076673     -2.636558      4.986192
  N      -4.546110     -1.896740      5.773642
  H      -4.074523     -1.003128      6.086273
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8050.744271959803
  N      -3.266530     -3.433532      2.169467
  C      -2.593910     -4.158656      1.093983
  C      -2.385625     -5.589452      1.550920
  N      -3.513950     -6.005255      2.432270
  C      -4.774326     -6.237673      1.677021
  C      -5.961271     -6.117200      2.615139
  N      -5.837854     -4.937507      3.493877
  Mo     -3.940084     -4.166341      3.848573
  N      -3.099993     -5.511061      4.987135
  C      -2.356418     -6.673121      4.475262
  C      -3.123196     -7.181346      3.260730
  H      -2.290485     -7.450573      5.248912
  H      -1.328130     -6.380687      4.209327
  H      -4.041943     -7.679726      3.593858
  H      -2.535825     -7.895327      2.660608
  H      -6.881116     -6.037876      2.013448
  H      -6.066939     -7.029937      3.232012
  H      -4.834953     -5.469286      0.894768
  H      -4.751878     -7.225322      1.187123
  H      -1.623450     -3.696407      0.850191
  H      -3.214146     -4.100263      0.182266
  H      -1.468896     -5.663704      2.151387
  H      -2.290032     -6.278114      0.695839
  C      -3.624041     -2.062318      1.944203
  C      -2.643079     -1.075230      1.733200
  C      -3.009391      0.266536      1.697053
  C      -4.346059      0.610312      1.889067
  F      -4.680268      1.918150      1.911814
  C      -5.350074     -0.353187      2.037288
  C      -6.779771     -0.039464      2.242929
  O      -7.684073     -0.840348      2.069391
  C      -7.176388      1.358418      2.772399
  O      -7.846723      2.152301      2.167718
  C      -6.726207      1.505671      4.251992
  O      -6.216698      0.570375      4.812008
  Cl     -7.089533      3.040302      5.001476
  C      -4.967519     -1.700125      2.035175
  C      -7.036371     -4.631792      4.191315
  C      -8.201151     -5.408613      4.335196
  C      -9.172924     -4.972765      5.252020
  C      -8.991578     -3.836877      6.049849
  F      -9.916088     -3.541599      6.980511
  C      -7.826154     -3.051720      5.940471
  C      -7.451295     -1.830945      6.705116
  O      -8.215737     -0.882489      6.793403
  C      -6.026037     -1.651056      7.288523
  O      -4.990867     -2.331539      7.645141
  C      -5.948928     -0.253952      7.885624
  O      -6.665128      0.316182      8.624221
  Cl     -4.205258      0.504344      7.558658
  C      -6.953316     -3.469387      4.956590
  C      -3.496606     -5.486284      6.375270
  C      -2.541642     -5.141708      7.356483
  C      -2.913318     -5.014745      8.686975
  C      -4.250106     -5.211432      9.032893
  F      -4.607558     -5.045138     10.318281
  C      -5.217494     -5.579035      8.089608
  C      -6.636189     -5.812806      8.418253
  O      -7.440543     -6.282880      7.622302
  C      -7.246214     -5.504518      9.794845
  O      -7.395298     -6.374756     10.618238
  C      -7.736087     -4.050290      9.991543
  O      -7.173402     -3.117366      9.478406
  Cl     -9.112413     -3.907908     11.077237
  C      -4.816715     -5.717118      6.751634
  H      -1.592109     -1.353844      1.645313
  H      -2.270137      1.054732      1.550467
  H      -5.744475     -2.460078      2.144711
  H      -8.366527     -6.339604      3.793501
  H     -10.079204     -5.560889      5.400822
  H      -6.008283     -3.045613      4.734398
  H      -1.508892     -4.954695      7.058256
  H      -2.192025     -4.746173      9.459126
  H      -5.573139     -5.990253      6.015656
  N      -4.067366     -2.623462      4.993108
  N      -4.540754     -1.891892      5.787640
  H      -4.076526     -0.993025      6.101445
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8050.745833518445
  N      -3.257429     -3.429406      2.163926
  C      -2.604927     -4.166662      1.083631
  C      -2.401457     -5.597062      1.543058
  N      -3.525330     -6.003334      2.433463
  C      -4.790631     -6.234701      1.687278
  C      -5.972393     -6.101538      2.629700
  N      -5.839276     -4.920652      3.506084
  Mo     -3.933580     -4.146631      3.850326
  N      -3.085681     -5.488535      4.989046
  C      -2.360196     -6.663086      4.476218
  C      -3.137596     -7.174016      3.269809
  H      -2.295489     -7.435468      5.254846
  H      -1.331321     -6.381050      4.201368
  H      -4.058030     -7.663808      3.611246
  H      -2.557553     -7.897054      2.673189
  H      -6.893899     -6.016643      2.031286
  H      -6.082817     -7.012048      3.249098
  H      -4.851647     -5.472612      0.898844
  H      -4.775631     -7.226438      1.205288
  H      -1.634064     -3.712847      0.825429
  H      -3.236336     -4.106456      0.179734
  H      -1.480639     -5.674382      2.136907
  H      -2.315453     -6.287769      0.688478
  C      -3.609303     -2.057686      1.927694
  C      -2.622860     -1.074704      1.722850
  C      -2.982790      0.268733      1.685163
  C      -4.319271      0.618274      1.870233
  F      -4.647521      1.927575      1.892620
  C      -5.328502     -0.340787      2.010694
  C      -6.758907     -0.021667      2.203516
  O      -7.664494     -0.817341      2.013871
  C      -7.156017      1.372042      2.743981
  O      -7.811583      2.178110      2.139406
  C      -6.729227      1.498288      4.232853
  O      -6.248216      0.548917      4.794132
  Cl     -7.069297      3.036390      4.986598
  C      -4.951688     -1.689714      2.011165
  C      -7.036680     -4.622027      4.212551
  C      -8.195134     -5.407534      4.361038
  C      -9.164479     -4.983549      5.286115
  C      -8.986660     -3.849924      6.087024
  F      -9.905709     -3.566506      7.027242
  C      -7.829024     -3.054473      5.971716
  C      -7.458852     -1.836535      6.742389
  O      -8.227293     -0.894468      6.850713
  C      -6.024747     -1.643256      7.313072
  O      -4.991104     -2.317214      7.670118
  C      -5.946067     -0.239260      7.894611
  O      -6.652291      0.330631      8.642546
  Cl     -4.216141      0.537909      7.521620
  C      -6.959315     -3.460510      4.979331
  C      -3.488067     -5.474466      6.377863
  C      -2.545997     -5.101204      7.360385
  C      -2.925082     -4.979679      8.689531
  C      -4.257501     -5.208712      9.031369
  F      -4.624236     -5.046409     10.314723
  C      -5.212345     -5.603447      8.086023
  C      -6.627519     -5.865513      8.409102
  O      -7.417625     -6.358082      7.612490
  C      -7.251473     -5.555264      9.779432
  O      -7.399252     -6.420760     10.607836
  C      -7.758912     -4.104964      9.961688
  O      -7.198745     -3.169702      9.450763
  Cl     -9.153263     -3.970666     11.024842
  C      -4.803095     -5.737506      6.750224
  H      -1.572863     -1.358977      1.641083
  H      -2.239342      1.053786      1.543094
  H      -5.732321     -2.446512      2.117242
  H      -8.356738     -6.338332      3.818064
  H     -10.064838     -5.579715      5.438733
  H      -6.020095     -3.027308      4.751092
  H      -1.517711     -4.888448      7.064089
  H      -2.213612     -4.689474      9.462934
  H      -5.549832     -6.030386      6.011962
  N      -4.061175     -2.612018      4.997492
  N      -4.537498     -1.889192      5.798023
  H      -4.080938     -0.984527      6.109690
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8050.747329098770
  N      -3.247277     -3.425791      2.157850
  C      -2.612689     -4.174978      1.074626
  C      -2.416129     -5.605171      1.536813
  N      -3.537353     -6.001128      2.433982
  C      -4.806378     -6.230291      1.695034
  C      -5.984183     -6.084576      2.639878
  N      -5.842380     -4.903351      3.514770
  Mo     -3.928974     -4.127253      3.850428
  N      -3.076176     -5.466722      4.990505
  C      -2.368228     -6.653253      4.477833
  C      -3.154852     -7.166456      3.278778
  H      -2.305547     -7.420810      5.261230
  H      -1.338530     -6.381756      4.195466
  H      -4.077713     -7.646991      3.627146
  H      -2.581683     -7.899001      2.686889
  H      -6.906237     -5.993540      2.043143
  H      -6.100693     -6.993252      3.260921
  H      -4.866389     -5.474401      0.900509
  H      -4.798771     -7.225897      1.220735
  H      -1.640763     -3.730094      0.804531
  H      -3.252811     -4.112337      0.177020
  H      -1.492435     -5.686530      2.125681
  H      -2.338613     -6.297797      0.682832
  C      -3.591376     -2.053523      1.910953
  C      -2.598697     -1.074869      1.715590
  C      -2.951909      0.270186      1.675861
  C      -4.288437      0.625462      1.850671
  F      -4.610756      1.936152      1.872982
  C      -5.303176     -0.329081      1.980970
  C      -6.733860     -0.003396      2.159159
  O      -7.641640     -0.791476      1.949430
  C      -7.129247      1.387103      2.709125
  O      -7.769850      2.204877      2.104294
  C      -6.734934      1.489306      4.209398
  O      -6.290761      0.523810      4.773953
  Cl     -7.062353      3.026762      4.970531
  C      -4.932731     -1.680036      1.983916
  C      -7.038972     -4.611446      4.228232
  C      -8.191527     -5.405325      4.380189
  C      -9.159517     -4.992731      5.311742
  C      -8.986086     -3.861063      6.115379
  F      -9.901008     -3.588646      7.063332
  C      -7.835964     -3.055679      5.995388
  C      -7.472347     -1.840540      6.772193
  O      -8.245596     -0.906043      6.900037
  C      -6.030767     -1.634080      7.333180
  O      -4.999702     -2.302639      7.693093
  C      -5.953020     -0.222954      7.900567
  O      -6.649558      0.344115      8.659142
  Cl     -4.227139      0.559875      7.508872
  C      -6.968418     -3.450554      4.996086
  C      -3.482981     -5.461212      6.379791
  C      -2.553077     -5.059801      7.362151
  C      -2.937560     -4.943170      8.690381
  C      -4.264271     -5.203926      9.030221
  F      -4.638198     -5.046166     10.312189
  C      -5.207591     -5.624801      8.084382
  C      -6.617974     -5.914483      8.405291
  O      -7.394972     -6.430940      7.610985
  C      -7.249530     -5.610998      9.774208
  O      -7.386647     -6.475473     10.605356
  C      -7.764829     -4.163414      9.957712
  O      -7.206598     -3.224869      9.451765
  Cl     -9.160761     -4.037331     11.019178
  C      -4.792087     -5.754994      6.749986
  H      -1.549618     -1.364914      1.642309
  H      -2.203889      1.052081      1.540656
  H      -5.717330     -2.433583      2.084728
  H      -8.348985     -6.336018      3.835980
  H     -10.054241     -5.596634      5.466918
  H      -6.035020     -3.006538      4.762468
  H      -1.529982     -4.822751      7.066458
  H      -2.235178     -4.632055      9.463923
  H      -5.529906     -6.067230      6.010660
  N      -4.058971     -2.601306      5.000869
  N      -4.539910     -1.885793      5.807273
  H      -4.090367     -0.975828      6.116180
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8050.748796360425
  N      -3.239414     -3.422555      2.151848
  C      -2.622711     -4.182564      1.065451
  C      -2.432292     -5.612502      1.529727
  N      -3.550030     -5.998772      2.434255
  C      -4.823361     -6.225870      1.703733
  C      -5.996304     -6.068847      2.652339
  N      -5.845890     -4.887900      3.526513
  Mo     -3.924728     -4.108856      3.850824
  N      -3.065956     -5.445821      4.991431
  C      -2.374300     -6.642772      4.478009
  C      -3.170906     -7.158533      3.286979
  H      -2.311749     -7.405910      5.265596
  H      -1.344512     -6.380425      4.187317
  H      -4.095335     -7.630670      3.642979
  H      -2.604649     -7.899953      2.699239
  H      -6.919514     -5.972115      2.058180
  H      -6.117634     -6.976191      3.274476
  H      -4.883600     -5.475937      0.903525
  H      -4.823232     -7.224997      1.236611
  H      -1.650284     -3.745992      0.783340
  H      -3.271698     -4.117379      0.174378
  H      -1.505322     -5.697978      2.112873
  H      -2.363635     -6.306702      0.676118
  C      -3.574861     -2.049336      1.895600
  C      -2.575750     -1.075241      1.710250
  C      -2.921642      0.271669      1.669829
  C      -4.257913      0.633377      1.834784
  F      -4.573692      1.945572      1.856960
  C      -5.278566     -0.316195      1.954056
  C      -6.709526      0.016277      2.116844
  O      -7.618643     -0.764363      1.886340
  C      -7.104933      1.400826      2.681951
  O      -7.727926      2.233562      2.079201
  C      -6.739344      1.476527      4.191457
  O      -6.329702      0.494935      4.754401
  Cl     -7.042629      3.014375      4.962234
  C      -4.914910     -1.669290      1.958629
  C      -7.040267     -4.603924      4.249226
  C      -8.185708     -5.407304      4.407565
  C      -9.150359     -5.006867      5.347822
  C      -8.980714     -3.876717      6.153468
  F      -9.889639     -3.615843      7.110746
  C      -7.839432     -3.060115      6.025873
  C      -7.482193     -1.847088      6.807437
  O      -8.261411     -0.921814      6.956300
  C      -6.032377     -1.624837      7.355432
  O      -5.003161     -2.286149      7.717385
  C      -5.955997     -0.205776      7.906090
  O      -6.646236      0.363531      8.668414
  Cl     -4.246546      0.594380      7.470922
  C      -6.976086     -3.443450      5.017792
  C      -3.476477     -5.448662      6.381120
  C      -2.560196     -5.018356      7.363439
  C      -2.950379     -4.907711      8.690717
  C      -4.270428     -5.201521      9.028191
  F      -4.651741     -5.049737     10.308836
  C      -5.200930     -5.648672      8.081418
  C      -6.606006     -5.966741      8.398954
  O      -7.370222     -6.500764      7.603899
  C      -7.249725     -5.659084      9.761705
  O      -7.387865     -6.518360     10.597891
  C      -7.779829     -4.214719      9.930084
  O      -7.224152     -3.274852      9.423888
  Cl     -9.188091     -4.093802     10.975440
  C      -4.778670     -5.774192      6.748731
  H      -1.527812     -1.371403      1.644946
  H      -2.168725      1.050068      1.541912
  H      -5.703747     -2.419188      2.054275
  H      -8.339361     -6.338279      3.862927
  H     -10.038345     -5.619405      5.507716
  H      -6.050395     -2.986507      4.776441
  H      -1.543163     -4.755727      7.068543
  H      -2.258175     -4.575469      9.464622
  H      -5.506919     -6.105132      6.007949
  N      -4.056581     -2.591791      5.003159
  N      -4.540901     -1.883610      5.815139
  H      -4.098571     -0.967823      6.118194
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8050.750287042638
  N      -3.231306     -3.419683      2.145795
  C      -2.630060     -4.189691      1.057574
  C      -2.446764     -5.619418      1.523949
  N      -3.562547     -5.996059      2.433669
  C      -4.838906     -6.220472      1.709442
  C      -6.008352     -6.053169      2.660148
  N      -5.850929     -4.873230      3.534588
  Mo     -3.922812     -4.091296      3.849715
  N      -3.060547     -5.425906      4.992068
  C      -2.383993     -6.632556      4.478831
  C      -3.188325     -7.150528      3.294411
  H      -2.322421     -7.391627      5.270315
  H      -1.353834     -6.379005      4.181627
  H      -4.114787     -7.614560      3.656081
  H      -2.627893     -7.900455      2.711635
  H      -6.931842     -5.950680      2.067257
  H      -6.135081     -6.959637      3.282546
  H      -4.898232     -5.475906      0.904101
  H      -4.845517     -7.222657      1.248721
  H      -1.656747     -3.761219      0.765748
  H      -3.285840     -4.121704      0.171640
  H      -1.517607     -5.709365      2.102951
  H      -2.385604     -6.315025      0.670772
  C      -3.556620     -2.045420      1.880646
  C      -2.550637     -1.076020      1.708190
  C      -2.888819      0.272813      1.667363
  C      -4.224894      0.641186      1.820117
  F      -4.533854      1.954880      1.842941
  C      -5.251762     -0.303223      1.925829
  C      -6.682748      0.036595      2.072376
  O      -7.593205     -0.734663      1.817131
  C      -7.078163      1.414954      2.652582
  O      -7.681971      2.263269      2.052031
  C      -6.744083      1.463131      4.170834
  O      -6.371296      0.465443      4.731126
  Cl     -7.025446      2.999578      4.953094
  C      -4.895279     -1.658505      1.931140
  C      -7.043401     -4.597284      4.265170
  C      -8.181506     -5.410436      4.429013
  C      -9.143792     -5.021855      5.376563
  C      -8.979065     -3.892739      6.183840
  F      -9.883057     -3.643048      7.149052
  C      -7.846754     -3.064751      6.049686
  C      -7.497375     -1.853424      6.836256
  O      -8.283506     -0.938756      7.005858
  C      -6.040120     -1.614371      7.373125
  O      -5.013515     -2.268547      7.738974
  C      -5.966484     -0.186948      7.906264
  O      -6.649985      0.383101      8.673733
  Cl     -4.266808      0.621436      7.444453
  C      -6.986747     -3.436809      5.033850
  C      -3.473841     -5.435536      6.381998
  C      -2.569986     -4.978199      7.363042
  C      -2.963652     -4.873166      8.689947
  C      -4.276088     -5.198132      9.027064
  F      -4.662513     -5.052311     10.307033
  C      -5.195440     -5.669015      8.080631
  C      -6.594891     -6.012119      8.397379
  O      -7.347265     -6.565940      7.604659
  C      -7.244612     -5.709124      9.758860
  O      -7.378168     -6.568030     10.596039
  C      -7.779342     -4.266371      9.928304
  O      -7.225589     -3.324544      9.424303
  Cl     -9.189036     -4.150833     10.971901
  C      -4.768649     -5.790164      6.748878
  H      -1.503869     -1.378426      1.652860
  H      -2.130635      1.047585      1.548992
  H      -5.688599     -2.404624      2.019043
  H      -8.330648     -6.341836      3.884020
  H     -10.024971     -5.643094      5.540391
  H      -6.069728     -2.965217      4.785355
  H      -1.559454     -4.692215      7.067612
  H      -2.280491     -4.521380      9.463219
  H      -5.488764     -6.137884      6.007727
  N      -4.058601     -2.583380      5.003188
  N      -4.547028     -1.881691      5.819847
  H      -4.111928     -0.960051      6.115773
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8050.751818509014
  N      -3.223155     -3.417273      2.139878
  C      -2.637449     -4.196712      1.049792
  C      -2.461851     -5.626427      1.517827
  N      -3.575539     -5.993320      2.432850
  C      -4.855334     -6.214187      1.715513
  C      -6.020646     -6.037228      2.669141
  N      -5.855750     -4.858769      3.544213
  Mo     -3.920506     -4.074766      3.848555
  N      -3.055038     -5.407551      4.992094
  C      -2.393083     -6.623010      4.478570
  C      -3.205624     -7.142749      3.300934
  H      -2.331884     -7.378487      5.273435
  H      -1.362819     -6.377774      4.174714
  H      -4.133760     -7.599039      3.668392
  H      -2.651185     -7.900774      2.722659
  H      -6.944810     -5.928995      2.078168
  H      -6.152130     -6.943075      3.291506
  H      -4.914124     -5.474341      0.905729
  H      -4.869265     -7.218974      1.260399
  H      -1.663264     -3.776532      0.748536
  H      -3.299797     -4.125371      0.168960
  H      -1.530451     -5.721500      2.092405
  H      -2.408718     -6.323209      0.664933
  C      -3.537876     -2.041945      1.866961
  C      -2.525351     -1.077080      1.708072
  C      -2.856261      0.273520      1.667216
  C      -4.192107      0.648094      1.807623
  F      -4.494685      1.963121      1.831569
  C      -5.224783     -0.291436      1.899243
  C      -6.655568      0.055481      2.030186
  O      -7.566888     -0.706523      1.751461
  C      -7.051077      1.426616      2.627429
  O      -7.639977      2.288808      2.031852
  C      -6.752227      1.444355      4.154168
  O      -6.414755      0.431058      4.709173
  Cl     -7.022928      2.974535      4.952767
  C      -4.875120     -1.648750      1.904459
  C      -7.045123     -4.590720      4.283919
  C      -8.175437     -5.413797      4.455096
  C      -9.134127     -5.036993      5.410837
  C      -8.973640     -3.908544      6.218983
  F      -9.871629     -3.669570      7.192747
  C      -7.850909     -3.068987      6.076459
  C      -7.509266     -1.858915      6.867041
  O      -8.302663     -0.956124      7.058668
  C      -6.044703     -1.602277      7.391255
  O      -5.020531     -2.248795      7.761225
  C      -5.974227     -0.165847      7.905458
  O      -6.652563      0.407183      8.674991
  Cl     -4.288199      0.652330      7.410565
  C      -6.995505     -3.429991      5.052216
  C      -3.470538     -5.423264      6.382076
  C      -2.579954     -4.939649      7.362111
  C      -2.977391     -4.840661      8.688538
  C      -4.281649     -5.196380      9.024804
  F      -4.673253     -5.057563     10.304164
  C      -5.189040     -5.690264      8.078289
  C      -6.582568     -6.058191      8.393343
  O      -7.322906     -6.629323      7.601669
  C      -7.241205     -5.753089      9.750508
  O      -7.374597     -6.608193     10.591460
  C      -7.784019     -4.311991      9.910907
  O      -7.232419     -3.369628      9.405269
  Cl     -9.198000     -4.198569     10.948520
  C      -4.757396     -5.806694      6.747687
  H      -1.479778     -1.385359      1.662880
  H      -2.093160      1.044905      1.558857
  H      -5.672519     -2.391463      1.983429
  H      -8.320525     -6.345828      3.910257
  H     -10.008006     -5.667062      5.579861
  H      -6.088388     -2.942107      4.795360
  H      -1.576371     -4.630454      7.066477
  H      -2.303933     -4.469994      9.461475
  H      -5.468990     -6.170508      6.005937
  N      -4.059225     -2.575634      5.002782
  N      -4.551310     -1.879619      5.824112
  H      -4.123178     -0.952121      6.111269
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8050.753398821571
  N      -3.215098     -3.414888      2.134617
  C      -2.642964     -4.202710      1.043366
  C      -2.475519     -5.632457      1.512741
  N      -3.588292     -5.990102      2.431309
  C      -4.870535     -6.206873      1.719052
  C      -6.032721     -6.021644      2.674545
  N      -5.861688     -4.845248      3.551131
  Mo     -3.920163     -4.059239      3.846615
  N      -3.053213     -5.390423      4.991968
  C      -2.404799     -6.613994      4.478553
  C      -3.223712     -7.134996      3.306372
  H      -2.344647     -7.366299      5.276439
  H      -1.374203     -6.376650      4.169498
  H      -4.153831     -7.584024      3.677941
  H      -2.674343     -7.900518      2.732895
  H      -6.957033     -5.907772      2.084703
  H      -6.168997     -6.927369      3.296094
  H      -4.928027     -5.470803      0.905677
  H      -4.891041     -7.213672      1.268390
  H      -1.667669     -3.790398      0.734498
  H      -3.310398     -4.127763      0.166601
  H      -1.542741     -5.732805      2.084189
  H      -2.429185     -6.330118      0.660036
  C      -3.518619     -2.038460      1.854500
  C      -2.499656     -1.077914      1.711553
  C      -2.823382      0.274484      1.671691
  C      -4.159032      0.655223      1.798195
  F      -4.455324      1.971524      1.823964
  C      -5.197438     -0.279465      1.872943
  C      -6.628144      0.074125      1.986642
  O      -7.539030     -0.677488      1.679973
  C      -7.026636      1.436337      2.602295
  O      -7.593096      2.316207      2.010770
  C      -6.760302      1.424773      4.135369
  O      -6.457217      0.396905      4.683367
  Cl     -7.007766      2.951199      4.948979
  C      -4.854333     -1.638718      1.876988
  C      -7.048215     -4.585265      4.299054
  C      -8.170365     -5.418630      4.476784
  C      -9.126297     -5.053492      5.439626
  C      -8.971138     -3.925340      6.248436
  F      -9.864166     -3.696867      7.229504
  C      -7.858165     -3.074058      6.098569
  C      -7.525305     -1.864882      6.893443
  O      -8.326451     -0.975042      7.106797
  C      -6.054171     -1.589629      7.405910
  O      -5.032629     -2.228157      7.781420
  C      -5.987768     -0.143879      7.899945
  O      -6.661997      0.432749      8.670112
  Cl     -4.314951      0.682329      7.374549
  C      -7.006628     -3.424035      5.066654
  C      -3.470098     -5.411367      6.381995
  C      -2.591273     -4.903644      7.359945
  C      -2.990275     -4.810538      8.686509
  C      -4.285682     -5.195020      9.023820
  F      -4.680127     -5.063217     10.303238
  C      -5.182959     -5.709472      8.078370
  C      -6.570346     -6.099743      8.394073
  O      -7.300589     -6.686650      7.604669
  C      -7.233215     -5.797681      9.750396
  O      -7.366308     -6.653025     10.591016
  C      -7.776329     -4.356686      9.912729
  O      -7.225811     -3.413925      9.407018
  Cl     -9.189018     -4.244557     10.951774
  C      -4.748694     -5.821168      6.748122
  H      -1.455306     -1.391873      1.677952
  H      -2.055351      1.042548      1.575345
  H      -5.655765     -2.378111      1.944731
  H      -8.310697     -6.351337      3.932021
  H      -9.992764     -5.692491      5.613131
  H      -6.110503     -2.918376      4.802312
  H      -1.594902     -4.573361      7.062827
  H      -2.325168     -4.422746      9.458248
  H      -5.453114     -6.199798      6.006887
  N      -4.063143     -2.568877      5.000867
  N      -4.559432     -1.878048      5.826000
  H      -4.138714     -0.944562      6.103625
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8050.755016133754
  N      -3.206660     -3.412942      2.129479
  C      -2.648647     -4.208864      1.036811
  C      -2.489705     -5.638782      1.507278
  N      -3.601291     -5.986968      2.429737
  C      -4.886362     -6.198940      1.723021
  C      -6.044890     -6.005638      2.681007
  N      -5.867099     -4.831517      3.559166
  Mo     -3.919172     -4.044520      3.844704
  N      -3.050904     -5.374626      4.991488
  C      -2.415828     -6.605781      4.477868
  C      -3.241585     -7.127596      3.311236
  H      -2.356449     -7.355232      5.278439
  H      -1.385061     -6.376144      4.163500
  H      -4.173426     -7.569507      3.687111
  H      -2.697547     -7.900323      2.742111
  H      -6.969645     -5.886033      2.092835
  H      -6.185579     -6.911315      3.301642
  H      -4.942787     -5.466137      0.906564
  H      -4.913966     -7.207415      1.276241
  H      -1.672323     -3.804667      0.720229
  H      -3.321268     -4.129865      0.164300
  H      -1.555413     -5.744850      2.075209
  H      -2.450799     -6.337214      0.654713
  C      -3.498976     -2.035482      1.842980
  C      -2.474009     -1.079188      1.715840
  C      -2.790948      0.274841      1.676850
  C      -4.126287      0.661327      1.789771
  F      -4.416694      1.978755      1.817628
  C      -5.169874     -0.268784      1.848326
  C      -6.600144      0.091154      1.946534
  O      -7.510313     -0.650362      1.614392
  C      -7.000958      1.444177      2.580931
  O      -7.552799      2.337861      1.996306
  C      -6.770761      1.401310      4.119819
  O      -6.500193      0.359529      4.658878
  Cl     -7.013059      2.918333      4.952765
  C      -4.833067     -1.629821      1.850877
  C      -7.049806     -4.579056      4.316188
  C      -8.163538     -5.422556      4.501886
  C      -9.115694     -5.068819      5.472451
  C      -8.965176     -3.940739      6.281322
  F      -9.852187     -3.722337      7.270335
  C      -7.862404     -3.077834      6.122690
  C      -7.537839     -1.869438      6.921258
  O      -8.346562     -0.993549      7.157681
  C      -6.060298     -1.575386      7.420650
  O      -5.041463     -2.205770      7.801644
  C      -5.997700     -0.120142      7.893063
  O      -6.667681      0.461153      8.663183
  Cl     -4.338352      0.711969      7.336507
  C      -7.015648     -3.417116      5.082659
  C      -3.468925     -5.400221      6.381424
  C      -2.602892     -4.868730      7.357694
  C      -3.004157     -4.781229      8.684123
  C      -4.290372     -5.193925      9.021725
  F      -4.688145     -5.069387     10.301046
  C      -5.176429     -5.728966      8.076890
  C      -6.557472     -6.141516      8.392149
  O      -7.276292     -6.744926      7.604836
  C      -7.227507     -5.837461      9.744954
  O      -7.361176     -6.689628     10.588573
  C      -7.775214     -4.397086      9.900504
  O      -7.226524     -3.454526      9.391918
  Cl     -9.188958     -4.284798     10.937704
  C      -4.738775     -5.836310      6.747400
  H      -1.430972     -1.398563      1.693486
  H      -2.018417      1.039744      1.592201
  H      -5.638115     -2.366156      1.907599
  H      -8.299538     -6.356126      3.957675
  H      -9.974386     -5.716707      5.651459
  H      -6.131583     -2.892582      4.810357
  H      -1.614071     -4.517442      7.059553
  H      -2.348253     -4.376439      9.454979
  H      -5.435252     -6.230026      6.006487
  N      -4.065470     -2.562724      4.998436
  N      -4.565216     -1.876379      5.827229
  H      -4.151681     -0.937005      6.094378
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8050.716520973870
  N      -3.198078     -3.411140      2.125063
  C      -2.653167     -4.214360      1.031256
  C      -2.503136     -5.644483      1.502485
  N      -3.614237     -5.983492      2.427771
  C      -4.901572     -6.190095      1.725541
  C      -6.056971     -5.989589      2.685466
  N      -5.873027     -4.818143      3.565671
  Mo     -3.919228     -4.030736      3.842481
  N      -3.050832     -5.360069      4.990913
  C      -2.428414     -6.598213      4.477182
  C      -3.260089     -7.120278      3.315303
  H      -2.370227     -7.345199      5.280099
  H      -1.397349     -6.376016      4.158366
  H      -4.193863     -7.555189      3.694585
  H      -2.721020     -7.899862      2.750580
  H      -6.981866     -5.864221      2.098554
  H      -6.202128     -6.895524      3.304678
  H      -4.956433     -5.459825      0.906649
  H      -4.935970     -7.199806      1.281766
  H      -1.675660     -3.818078      0.708060
  H      -3.330114     -4.130989      0.162417
  H      -1.567862     -5.756490      2.067652
  H      -2.471014     -6.343422      0.649935
  C      -3.479110     -2.032763      1.832749
  C      -2.448563     -1.080426      1.722683
  C      -2.759130      0.275162      1.685337
  C      -4.094125      0.667104      1.784069
  F      -4.379069      1.985538      1.814383
  C      -5.142447     -0.258638      1.825096
  C      -6.572342      0.106933      1.906894
  O      -7.480490     -0.624170      1.547488
  C      -6.977697      1.450068      2.559325
  O      -7.509603      2.359537      1.980530
  C      -6.781385      1.378303      4.102178
  O      -6.542075      0.324021      4.631767
  Cl     -7.008986      2.888248      4.952370
  C      -4.811465     -1.621258      1.825450
  C      -7.051944     -4.572902      4.331113
  C      -8.157128     -5.426539      4.524314
  C      -9.105990     -5.083982      5.501810
  C      -8.960748     -3.955668      6.310479
  F      -9.842372     -3.747009      7.306609
  C      -7.868292     -3.081215      6.143668
  C      -7.552706     -1.873420      6.946122
  O      -8.369050     -1.012401      7.205685
  C      -6.069547     -1.560185      7.432983
  O      -5.053354     -2.182507      7.820627
  C      -6.011423     -0.095295      7.882974
  O      -6.678909      0.491809      8.650602
  Cl     -4.365998      0.741985      7.295569
  C      -7.025796     -3.410056      5.096202
  C      -3.469342     -5.389730      6.380731
  C      -2.615341     -4.835715      7.354639
  C      -3.017524     -4.753704      8.681300
  C      -4.293901     -5.193598      9.020398
  F      -4.693497     -5.076306     10.300037
  C      -5.169625     -5.748139      8.076958
  C      -6.543898     -6.182151      8.393329
  O      -7.252483     -6.800642      7.608581
  C      -7.218576     -5.878579      9.744439
  O      -7.353664     -6.729833     10.588619
  C      -7.766107     -4.437755      9.899045
  O      -7.218035     -3.495766      9.388746
  Cl     -9.178496     -4.324264     10.937481
  C      -4.729997     -5.850995      6.747708
  H      -1.406880     -1.404871      1.712146
  H      -1.982400      1.037092      1.613386
  H      -5.619887     -2.354681      1.870331
  H      -8.288431     -6.361007      3.980638
  H      -9.956867     -5.740688      5.685854
  H      -6.154596     -2.865628      4.816978
  H      -1.634389     -4.464556      7.054681
  H      -2.370150     -4.332832      9.450724
  H      -5.419030     -6.259613      6.007895
  N      -4.069400     -2.557172      4.995459
  N      -4.573122     -1.874546      5.827444
  H      -4.166994     -0.929335      6.083785
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8050.758255309851
  N      -3.189317     -3.409283      2.121187
  C      -2.657691     -4.219702      1.026286
  C      -2.517002     -5.650089      1.498125
  N      -3.627679     -5.979815      2.426095
  C      -4.917260     -6.180602      1.728345
  C      -6.069358     -5.972796      2.690289
  N      -5.878896     -4.804307      3.572728
  Mo     -3.919367     -4.016900      3.840627
  N      -3.051089     -5.345814      4.990532
  C      -2.441795     -6.590944      4.476594
  C      -3.279450     -7.112857      3.319494
  H      -2.384921     -7.335566      5.281755
  H      -1.410451     -6.376438      4.153332
  H      -4.215256     -7.540523      3.702052
  H      -2.745574     -7.899357      2.759196
  H      -6.994359     -5.841298      2.104714
  H      -6.219220     -6.879046      3.307907
  H      -4.970459     -5.452740      0.907137
  H      -4.958744     -7.191415      1.287418
  H      -1.678965     -3.831601      0.696591
  H      -3.338822     -4.131596      0.161097
  H      -1.580872     -5.768362      2.060583
  H      -2.491774     -6.349353      0.645487
  C      -3.458774     -2.030053      1.823351
  C      -2.422964     -1.081648      1.730713
  C      -2.727320      0.275433      1.695269
  C      -4.061833      0.672708      1.779761
  F      -4.341505      1.992075      1.812790
  C      -5.114548     -0.248681      1.802934
  C      -6.543864      0.122492      1.868233
  O      -7.449297     -0.597814      1.481433
  C      -6.954479      1.455096      2.538960
  O      -7.466411      2.380255      1.966994
  C      -6.792895      1.354137      4.084638
  O      -6.585125      0.287831      4.603600
  Cl     -7.005972      2.856067      4.953019
  C      -4.789227     -1.612827      1.800810
  C      -7.053750     -4.566228      4.346506
  C      -8.150091     -5.430292      4.545089
  C      -9.096066     -5.099223      5.529055
  C      -8.956647     -3.970329      6.337366
  F      -9.833427     -3.770972      7.339879
  C      -7.874743     -3.084199      6.162589
  C      -7.568606     -1.876549      6.968299
  O      -8.391993     -1.030440      7.249851
  C      -6.080328     -1.544390      7.443131
  O      -5.067416     -2.158564      7.838411
  C      -6.026779     -0.069967      7.870013
  O      -6.692131      0.523457      8.634372
  Cl     -4.395207      0.771123      7.252166
  C      -7.036084     -3.403493      5.109678
  C      -3.469843     -5.379580      6.380182
  C      -2.627960     -4.803632      7.351443
  C      -3.030460     -4.727332      8.678480
  C      -4.296357     -5.194048      9.019412
  F      -4.697112     -5.084344     10.299568
  C      -5.161812     -5.767479      8.077557
  C      -6.528910     -6.222537      8.395573
  O      -7.227636     -6.855462      7.613632
  C      -7.207447     -5.919317      9.745308
  O      -7.344144     -6.769689     10.589985
  C      -7.753863     -4.477693      9.899334
  O      -7.206258     -3.536562      9.386803
  Cl     -9.163873     -4.362100     10.940259
  C      -4.720772     -5.865674      6.748364
  H      -1.382774     -1.411093      1.732022
  H      -1.946648      1.034427      1.636263
  H      -5.600785     -2.343392      1.833645
  H      -8.276384     -6.365035      4.000858
  H      -9.939205     -5.764601      5.717433
  H      -6.179012     -2.838310      4.823922
  H      -1.655268     -4.413028      7.049377
  H      -2.391595     -4.290927      9.446335
  H      -5.402341     -6.288835      6.009801
  N      -4.073782     -2.552640      4.992040
  N      -4.581729     -1.873253      5.826776
  H      -4.182854     -0.922423      6.072028
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8050.760374119579
  N      -3.181821     -3.410923      2.117942
  C      -2.664429     -4.225199      1.019634
  C      -2.529994     -5.655663      1.490573
  N      -3.638280     -5.977072      2.422858
  C      -4.930883     -6.170417      1.730300
  C      -6.078130     -5.959684      2.696663
  N      -5.881219     -4.795622      3.582520
  Mo     -3.917053     -4.011013      3.838360
  N      -3.048128     -5.339913      4.987861
  C      -2.447559     -6.588210      4.471570
  C      -3.293123     -7.108308      3.319140
  H      -2.389663     -7.332573      5.276914
  H      -1.416725     -6.378517      4.143397
  H      -4.229769     -7.529457      3.706685
  H      -2.765533     -7.900142      2.760267
  H      -7.004723     -5.823014      2.114693
  H      -6.229076     -6.867664      3.311092
  H      -4.983944     -5.441609      0.909871
  H      -4.979431     -7.180539      1.288296
  H      -1.685995     -3.843015      0.682422
  H      -3.351291     -4.132482      0.159399
  H      -1.591734     -5.779956      2.048144
  H      -2.513329     -6.354976      0.637758
  C      -3.442032     -2.031203      1.817208
  C      -2.401665     -1.086639      1.738529
  C      -2.699680      0.271974      1.703675
  C      -4.033033      0.675538      1.775714
  F      -4.306274      1.996074      1.809460
  C      -5.090094     -0.241368      1.786988
  C      -6.519314      0.133066      1.841819
  O      -7.422095     -0.585644      1.445997
  C      -6.935641      1.458649      2.522147
  O      -7.458622      2.381439      1.956321
  C      -6.803751      1.336632      4.068429
  O      -6.595424      0.265566      4.575933
  Cl     -7.076132      2.819583      4.953152
  C      -4.770502     -1.606850      1.783614
  C      -7.048812     -4.562460      4.369056
  C      -8.137065     -5.434191      4.587148
  C      -9.076354     -5.109092      5.578954
  C      -8.939734     -3.977475      6.381793
  F      -9.807629     -3.784070      7.393114
  C      -7.868762     -3.082001      6.192402
  C      -7.570330     -1.875535      7.001933
  O      -8.401845     -1.050048      7.317219
  C      -6.078234     -1.523664      7.460403
  O      -5.065461     -2.131297      7.861310
  C      -6.026779     -0.039642      7.860717
  O      -6.691799      0.563918      8.617493
  Cl     -4.393755      0.788722      7.234333
  C      -7.036309     -3.395512      5.129482
  C      -3.465596     -5.374143      6.376761
  C      -2.638328     -4.776545      7.347490
  C      -3.044627     -4.704534      8.673827
  C      -4.301844     -5.194607      9.013413
  F      -4.705801     -5.092834     10.293392
  C      -5.155060     -5.784958      8.070686
  C      -6.518213     -6.256085      8.382939
  O      -7.200789     -6.907101      7.601821
  C      -7.213912     -5.942371      9.722012
  O      -7.348645     -6.782396     10.577205
  C      -7.783893     -4.506343      9.849060
  O      -7.245225     -3.562494      9.330102
  Cl     -9.201699     -4.397784     10.880310
  C      -4.707501     -5.882865      6.744057
  H      -1.363057     -1.420851      1.748547
  H      -1.915021      1.027480      1.654198
  H      -5.585764     -2.333797      1.808551
  H      -8.261298     -6.372986      4.049934
  H      -9.910720     -5.782298      5.778230
  H      -6.195538     -2.810423      4.837035
  H      -1.673672     -4.366609      7.045433
  H      -2.416090     -4.253270      9.441544
  H      -5.379545     -6.320775      6.005421
  N      -4.072610     -2.547625      4.991106
  N      -4.581415     -1.869324      5.828489
  H      -4.189806     -0.912926      6.060620
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8050.762707144574
  N      -3.173044     -3.412273      2.117053
  C      -2.665050     -4.228365      1.016334
  C      -2.538632     -5.659527      1.485543
  N      -3.648201     -5.973169      2.417779
  C      -4.941470     -6.157276      1.725311
  C      -6.086870     -5.946085      2.692922
  N      -5.885955     -4.787762      3.584194
  Mo     -3.918867     -4.007663      3.834759
  N      -3.053770     -5.337690      4.984796
  C      -2.460045     -6.588212      4.466776
  C      -3.310119     -7.104586      3.315958
  H      -2.403451     -7.333307      5.271572
  H      -1.428825     -6.383074      4.136851
  H      -4.249023     -7.518901      3.705211
  H      -2.787857     -7.901184      2.758796
  H      -7.013516     -5.803765      2.112285
  H      -6.240066     -6.856838      3.302296
  H      -4.991548     -5.425199      0.907604
  H      -4.995529     -7.165446      1.279335
  H      -1.685659     -3.851292      0.676248
  H      -3.354007     -4.130197      0.158300
  H      -1.600411     -5.790612      2.041628
  H      -2.527686     -6.358282      0.632196
  C      -3.423417     -2.032013      1.815399
  C      -2.378574     -1.091236      1.754575
  C      -2.670396      0.268711      1.720818
  C      -4.002724      0.677744      1.776712
  F      -4.270473      1.999218      1.811737
  C      -5.063516     -0.235158      1.772109
  C      -6.492295      0.142468      1.813051
  O      -7.392141     -0.571880      1.402882
  C      -6.912634      1.465161      2.495424
  O      -7.433246      2.388603      1.928344
  C      -6.817884      1.326785      4.042746
  O      -6.613199      0.252177      4.543830
  Cl     -7.143781      2.794771      4.934667
  C      -4.749698     -1.601700      1.767277
  C      -7.048323     -4.559166      4.379625
  C      -8.128955     -5.438273      4.613527
  C      -9.064979     -5.119122      5.609843
  C      -8.933911     -3.985393      6.408923
  F      -9.797856     -3.798070      7.424601
  C      -7.872494     -3.081079      6.210727
  C      -7.582762     -1.877794      7.027442
  O      -8.423217     -1.076087      7.377630
  C      -6.088820     -1.505962      7.472659
  O      -5.077233     -2.107331      7.881209
  C      -6.040117     -0.012957      7.845597
  O      -6.712814      0.604260      8.584566
  Cl     -4.407225      0.804765      7.210582
  C      -7.042934     -3.386762      5.138060
  C      -3.467434     -5.370673      6.373098
  C      -2.648097     -4.756873      7.340470
  C      -3.051983     -4.688753      8.667976
  C      -4.300540     -5.197623      9.011601
  F      -4.701418     -5.102975     10.293207
  C      -5.148548     -5.799192      8.071152
  C      -6.507972     -6.281529      8.384441
  O      -7.185584     -6.936279      7.602314
  C      -7.206196     -5.970719      9.723553
  O      -7.343997     -6.813642     10.575269
  C      -7.775726     -4.534583      9.855488
  O      -7.240609     -3.589246      9.336388
  Cl     -9.186380     -4.428781     10.897007
  C      -4.701356     -5.895726      6.744532
  H      -1.341613     -1.429953      1.776312
  H      -1.881992      1.020999      1.684233
  H      -5.568453     -2.325224      1.781420
  H      -8.249582     -6.380648      4.082048
  H      -9.891632     -5.799710      5.816042
  H      -6.217294     -2.780706      4.843102
  H      -1.690819     -4.332643      7.034841
  H      -2.428471     -4.226684      9.433272
  H      -5.368625     -6.344997      6.008453
  N      -4.078555     -2.544343      4.990276
  N      -4.589899     -1.867680      5.828653
  H      -4.206629     -0.905753      6.049432
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8050.713832485863
  N      -3.164901     -3.413281      2.116284
  C      -2.666198     -4.231034      1.012821
  C      -2.547728     -5.663221      1.480280
  N      -3.658215     -5.969221      2.413341
  C      -4.952857     -6.144299      1.721783
  C      -6.095786     -5.932864      2.691703
  N      -5.889849     -4.779619      3.587551
  Mo     -3.920252     -4.004997      3.831137
  N      -3.058365     -5.335914      4.981618
  C      -2.470802     -6.588372      4.461803
  C      -3.325980     -7.101137      3.312919
  H      -2.415046     -7.334250      5.265977
  H      -1.439428     -6.387386      4.129756
  H      -4.266597     -7.508948      3.704668
  H      -2.809378     -7.902119      2.756755
  H      -7.023180     -5.785618      2.113385
  H      -6.250181     -6.846115      3.296725
  H      -5.000620     -5.408566      0.907234
  H      -5.012596     -7.150257      1.271426
  H      -1.685968     -3.858978      0.669825
  H      -3.357287     -4.127443      0.157103
  H      -1.609326     -5.801097      2.034380
  H      -2.543004     -6.361502      0.626519
  C      -3.406879     -2.032378      1.814111
  C      -2.358599     -1.094622      1.770082
  C      -2.645343      0.266449      1.737075
  C      -3.976729      0.680103      1.777029
  F      -4.239975      2.002351      1.812564
  C      -5.040405     -0.229388      1.756316
  C      -6.469063      0.150706      1.782802
  O      -7.364701     -0.560993      1.359106
  C      -6.897293      1.466640      2.473124
  O      -7.404291      2.398106      1.906694
  C      -6.833993      1.310775      4.020219
  O      -6.630679      0.232712      4.514002
  Cl     -7.191570      2.766892      4.919657
  C      -4.731147     -1.596936      1.750947
  C      -7.046092     -4.555148      4.392703
  C      -8.118118     -5.442185      4.640785
  C      -9.049204     -5.130971      5.643721
  C      -8.922835     -3.996048      6.440845
  F      -9.780755     -3.817244      7.462934
  C      -7.872199     -3.081455      6.233264
  C      -7.589817     -1.882078      7.057443
  O      -8.438456     -1.106737      7.444907
  C      -6.094418     -1.490048      7.486146
  O      -5.083881     -2.083671      7.900618
  C      -6.048266      0.011220      7.830643
  O      -6.728839      0.642121      8.550820
  Cl     -4.411765      0.815596      7.194235
  C      -7.047185     -3.377076      5.148829
  C      -3.468554     -5.366722      6.369386
  C      -2.657948     -4.736954      7.333937
  C      -3.061195     -4.670796      8.661929
  C      -4.301790     -5.196751      9.008496
  F      -4.701116     -5.107608     10.291079
  C      -5.143373     -5.810262      8.069944
  C      -6.499305     -6.303546      8.382685
  O      -7.168360     -6.967894      7.601482
  C      -7.203350     -5.992686      9.719129
  O      -7.339457     -6.834532     10.572082
  C      -7.780581     -4.558773      9.847383
  O      -7.252914     -3.610917      9.324552
  Cl     -9.188512     -4.458807     10.893654
  C      -4.695055     -5.906717      6.744051
  H      -1.323151     -1.436956      1.803697
  H      -1.853918      1.016014      1.713077
  H      -5.552727     -2.317537      1.754674
  H      -8.235147     -6.387095      4.113076
  H      -9.867309     -5.819619      5.857095
  H      -6.237174     -2.748977      4.850960
  H      -1.707813     -4.299020      7.025464
  H      -2.443588     -4.197554      9.425101
  H      -5.357140     -6.366851      6.010028
  N      -4.082793     -2.542009      4.988414
  N      -4.595319     -1.867743      5.827676
  H      -4.220993     -0.900109      6.037221
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8050.767486464558
  N      -3.152954     -3.413743      2.116477
  C      -2.662423     -4.231647      1.010081
  C      -2.553617     -5.665217      1.474043
  N      -3.666578     -5.963721      2.405751
  C      -4.961686     -6.127172      1.713443
  C      -6.102777     -5.916854      2.685107
  N      -5.891975     -4.770839      3.587915
  Mo     -3.919837     -4.003088      3.827040
  N      -3.063727     -5.337327      4.976581
  C      -2.483696     -6.591700      4.453282
  C      -3.343057     -7.097912      3.304909
  H      -2.430187     -7.339700      5.255640
  H      -1.451660     -6.395568      4.120163
  H      -4.286339     -7.498692      3.697284
  H      -2.832429     -7.902963      2.749069
  H      -7.030294     -5.762925      2.108624
  H      -6.259454     -6.833758      3.283687
  H      -5.005756     -5.386165      0.903492
  H      -5.027402     -7.129916      1.256646
  H      -1.680742     -3.864571      0.666004
  H      -3.354401     -4.121191      0.155894
  H      -1.616020     -5.811409      2.027353
  H      -2.554412     -6.361804      0.618913
  C      -3.387570     -2.032511      1.814389
  C      -2.337994     -1.095556      1.790256
  C      -2.622324      0.266094      1.758412
  C      -3.953379      0.681772      1.780219
  F      -4.214851      2.004213      1.817183
  C      -5.017798     -0.226333      1.740768
  C      -6.446933      0.153535      1.751290
  O      -7.336138     -0.556806      1.312087
  C      -6.887081      1.460288      2.451525
  O      -7.383916      2.398684      1.887392
  C      -6.856917      1.284396      3.997381
  O      -6.651440      0.203110      4.482701
  Cl     -7.253643      2.725429      4.904882
  C      -4.710325     -1.594317      1.733904
  C      -7.042111     -4.551350      4.402402
  C      -8.105548     -5.446460      4.663005
  C      -9.031819     -5.144513      5.672670
  C      -8.910573     -4.009324      6.469107
  F      -9.762741     -3.840151      7.497422
  C      -7.871091     -3.084080      6.253375
  C      -7.596685     -1.888817      7.085798
  O      -8.453073     -1.141809      7.509739
  C      -6.100212     -1.476536      7.498611
  O      -5.091441     -2.062748      7.919709
  C      -6.056406      0.032691      7.813944
  O      -6.745068      0.677298      8.514236
  Cl     -4.417034      0.824016      7.174830
  C      -7.050063     -3.368461      5.157446
  C      -3.471234     -5.367509      6.364864
  C      -2.664645     -4.728194      7.327967
  C      -3.065917     -4.662498      8.656945
  C      -4.302108     -5.196134      9.007301
  F      -4.696858     -5.112154     10.291768
  C      -5.143983     -5.812104      8.070639
  C      -6.498948     -6.308532      8.384796
  O      -7.166059     -6.974871      7.603800
  C      -7.201756     -6.001624      9.723301
  O      -7.334757     -6.846071     10.574070
  C      -7.782320     -4.569220      9.857285
  O      -7.263279     -3.618390      9.331120
  Cl     -9.179693     -4.475585     10.918709
  C      -4.697327     -5.909513      6.744293
  H      -1.303617     -1.439457      1.837647
  H      -1.829534      1.014489      1.749229
  H      -5.533184     -2.313579      1.725016
  H      -8.218654     -6.393280      4.137937
  H      -9.841206     -5.841502      5.892126
  H      -6.256382     -2.716830      4.858124
  H      -1.718293     -4.283931      7.016805
  H      -2.449656     -4.184242      9.418036
  H      -5.359769     -6.372235      6.012225
  N      -4.085734     -2.542568      4.985931
  N      -4.599680     -1.870675      5.826062
  H      -4.234431     -0.897622      6.024803
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8050.778485493570
  N      -3.147204     -3.421660      2.113387
  C      -2.653573     -4.238308      1.010210
  C      -2.550475     -5.669983      1.481999
  N      -3.670250     -5.958345      2.406864
  C      -4.959100     -6.114465      1.705933
  C      -6.101825     -5.909459      2.672892
  N      -5.889948     -4.768086      3.574128
  Mo     -3.925866     -4.016026      3.813539
  N      -3.075841     -5.346532      4.967605
  C      -2.496994     -6.598373      4.447407
  C      -3.356967     -7.097939      3.300116
  H      -2.446615     -7.347831      5.248742
  H      -1.464160     -6.404692      4.115639
  H      -4.302256     -7.495521      3.690500
  H      -2.850118     -7.903634      2.742223
  H      -7.027926     -5.753645      2.094471
  H      -6.259782     -6.827809      3.268786
  H      -4.998321     -5.368979      0.900105
  H      -5.025580     -7.114428      1.243543
  H      -1.669868     -3.872616      0.670566
  H      -3.341502     -4.129090      0.152584
  H      -1.616295     -5.817647      2.040588
  H      -2.549974     -6.370592      0.630300
  C      -3.379304     -2.043629      1.819812
  C      -2.329378     -1.106764      1.806277
  C      -2.612881      0.255102      1.776222
  C      -3.943557      0.671250      1.790223
  F      -4.205411      1.993437      1.830750
  C      -5.008301     -0.235529      1.742731
  C      -6.438296      0.147717      1.751792
  O      -7.326107     -0.560523      1.307260
  C      -6.883910      1.452719      2.455617
  O      -7.367643      2.397069      1.889946
  C      -6.858124      1.282174      4.001978
  O      -6.639808      0.207736      4.496142
  Cl     -7.225191      2.734103      4.903209
  C      -4.701356     -1.604118      1.732469
  C      -7.032563     -4.543638      4.385419
  C      -8.092711     -5.441317      4.643346
  C      -9.022532     -5.143360      5.646063
  C      -8.906757     -4.005517      6.436336
  F      -9.767634     -3.833559      7.457235
  C      -7.869134     -3.077688      6.223254
  C      -7.628369     -1.880961      7.066415
  O      -8.502261     -1.154507      7.488373
  C      -6.153187     -1.458215      7.514262
  O      -5.170087     -2.058363      7.945149
  C      -6.103245      0.058740      7.833831
  O      -6.795740      0.713349      8.522446
  Cl     -4.473668      0.835414      7.188713
  C      -7.040968     -3.362574      5.135701
  C      -3.483384     -5.367877      6.348342
  C      -2.673943     -4.726409      7.308816
  C      -3.068589     -4.657383      8.638926
  C      -4.300428     -5.192298      8.996736
  F      -4.689093     -5.106150     10.283216
  C      -5.147466     -5.809819      8.066801
  C      -6.496712     -6.306107      8.403342
  O      -7.182729     -6.967745      7.634886
  C      -7.158332     -6.007189      9.765116
  O      -7.266077     -6.855627     10.615066
  C      -7.724312     -4.572932      9.930368
  O      -7.228154     -3.624505      9.384196
  Cl     -9.082880     -4.478114     11.038695
  C      -4.711321     -5.908184      6.734848
  H      -1.295427     -1.450579      1.859915
  H      -1.819719      1.002938      1.775160
  H      -5.524082     -2.322615      1.716195
  H      -8.201266     -6.387665      4.115878
  H      -9.831429     -5.841534      5.862886
  H      -6.252153     -2.700199      4.837879
  H      -1.728175     -4.284023      6.993437
  H      -2.448992     -4.176998      9.395763
  H      -5.378068     -6.373226      6.008144
  N      -4.103815     -2.557763      4.968489
  N      -4.619955     -1.875084      5.810749
  H      -4.249558     -0.905761      6.015936
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8050.787523054467
  N      -3.144295     -3.431736      2.108472
  C      -2.650722     -4.247842      1.005865
  C      -2.548705     -5.677364      1.486533
  N      -3.671802     -5.955003      2.411228
  C      -4.958439     -6.105024      1.705523
  C      -6.098963     -5.904358      2.672927
  N      -5.879988     -4.765410      3.571948
  Mo     -3.926528     -4.032988      3.801895
  N      -3.077316     -5.360032      4.957653
  C      -2.499305     -6.610058      4.439864
  C      -3.364014     -7.103078      3.295941
  H      -2.448996     -7.361100      5.239978
  H      -1.466640     -6.418743      4.106438
  H      -4.309392     -7.498471      3.688041
  H      -2.863853     -7.908468      2.731877
  H      -7.026477     -5.747017      2.096872
  H      -6.256236     -6.824006      3.267216
  H      -4.996532     -5.354918      0.904230
  H      -5.026661     -7.102178      1.237354
  H      -1.666875     -3.882939      0.665656
  H      -3.338323     -4.142005      0.147554
  H      -1.615146     -5.824711      2.045825
  H      -2.550766     -6.383479      0.639432
  C      -3.377633     -2.055929      1.826576
  C      -2.329083     -1.116937      1.816687
  C      -2.615119      0.244499      1.791014
  C      -3.946571      0.657598      1.805416
  F      -4.212895      1.978969      1.849974
  C      -5.009498     -0.250427      1.755151
  C      -6.440172      0.133885      1.767298
  O      -7.328142     -0.571530      1.319221
  C      -6.889727      1.439015      2.470773
  O      -7.359059      2.388162      1.900617
  C      -6.870831      1.276087      4.018010
  O      -6.659064      0.205270      4.524421
  Cl     -7.232915      2.735332      4.908087
  C      -4.700284     -1.618298      1.740097
  C      -7.012881     -4.532942      4.387162
  C      -8.068467     -5.433459      4.648276
  C      -8.996106     -5.137959      5.650877
  C      -8.878714     -3.994869      6.433118
  F      -9.738506     -3.818466      7.454948
  C      -7.842648     -3.065713      6.212071
  C      -7.627164     -1.867682      7.062545
  O      -8.515845     -1.159266      7.485917
  C      -6.173932     -1.434473      7.535768
  O      -5.216302     -2.049113      7.966242
  C      -6.121231      0.089499      7.860043
  O      -6.817827      0.748642      8.542034
  Cl     -4.504578      0.847245      7.211937
  C      -7.015965     -3.353925      5.130973
  C      -3.484894     -5.369061      6.331204
  C      -2.674696     -4.725337      7.289987
  C      -3.070705     -4.646782      8.618889
  C      -4.303364     -5.177470      8.979507
  F      -4.692060     -5.081465     10.265689
  C      -5.150697     -5.801369      8.053799
  C      -6.498026     -6.300739      8.397445
  O      -7.184867     -6.968495      7.635409
  C      -7.149221     -5.999206      9.764527
  O      -7.241244     -6.842314     10.621418
  C      -7.736919     -4.572982      9.920996
  O      -7.273546     -3.625918      9.350908
  Cl     -9.084162     -4.488227     11.042657
  C      -4.715515     -5.905849      6.721430
  H      -1.294299     -1.458152      1.870196
  H      -1.823312      0.993739      1.793326
  H      -5.521373     -2.338071      1.720294
  H      -8.174625     -6.379578      4.119257
  H      -9.803009     -5.836837      5.872215
  H      -6.234165     -2.685608      4.830593
  H      -1.727833     -4.286307      6.973046
  H      -2.451044     -4.162154      9.372992
  H      -5.383333     -6.374216      5.997898
  N      -4.108110     -2.575300      4.952487
  N      -4.617881     -1.878645      5.793887
  H      -4.238590     -0.915903      5.999249
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8050.794884754330
  N      -3.138619     -3.441264      2.103498
  C      -2.642404     -4.257358      1.001890
  C      -2.541995     -5.685252      1.489767
  N      -3.670969     -5.954132      2.412119
  C      -4.954282     -6.098054      1.697190
  C      -6.095803     -5.900542      2.663067
  N      -5.872023     -4.762621      3.562714
  Mo     -3.929194     -4.049961      3.789498
  N      -3.081851     -5.374035      4.949814
  C      -2.504091     -6.624445      4.435207
  C      -3.371010     -7.111488      3.290295
  H      -2.455991     -7.376513      5.234676
  H      -1.470602     -6.436086      4.102685
  H      -4.318013     -7.503942      3.681300
  H      -2.876542     -7.916520      2.720951
  H      -7.023150     -5.741237      2.087275
  H      -6.254175     -6.821202      3.255154
  H      -4.988672     -5.342593      0.900951
  H      -5.022262     -7.091960      1.222212
  H      -1.657740     -3.893039      0.663704
  H      -3.327579     -4.154695      0.141349
  H      -1.610297     -5.831406      2.052038
  H      -2.544180     -6.396440      0.647074
  C      -3.373103     -2.065235      1.832253
  C      -2.326460     -1.123560      1.828394
  C      -2.615078      0.237583      1.807442
  C      -3.947334      0.648031      1.820608
  F      -4.216798      1.968817      1.870096
  C      -5.008505     -0.261884      1.765352
  C      -6.440001      0.120090      1.779483
  O      -7.326446     -0.586491      1.329882
  C      -6.895714      1.420551      2.487104
  O      -7.359339      2.372458      1.916909
  C      -6.885010      1.255426      4.033207
  O      -6.664491      0.187864      4.542817
  Cl     -7.242743      2.716289      4.922309
  C      -4.696545     -1.628917      1.744395
  C      -7.000490     -4.520528      4.381194
  C      -8.055761     -5.421424      4.643753
  C      -8.985583     -5.123630      5.643568
  C      -8.867956     -3.975111      6.417918
  F      -9.731859     -3.791659      7.435252
  C      -7.830278     -3.046928      6.192543
  C      -7.636594     -1.847390      7.047499
  O      -8.540058     -1.155262      7.470186
  C      -6.203233     -1.407035      7.550154
  O      -5.267217     -2.041480      7.981939
  C      -6.148146      0.120539      7.879839
  O      -6.851396      0.779564      8.556976
  Cl     -4.539039      0.857926      7.236059
  C      -6.999438     -3.340325      5.119179
  C      -3.490237     -5.369496      6.319322
  C      -2.678331     -4.723168      7.274983
  C      -3.072530     -4.636096      8.603625
  C      -4.304708     -5.164278      8.968667
  F      -4.691984     -5.059006     10.254896
  C      -5.153464     -5.792742      8.047374
  C      -6.498847     -6.293378      8.398052
  O      -7.190840     -6.957394      7.638141
  C      -7.134471     -6.002558      9.775552
  O      -7.212590     -6.851234     10.628382
  C      -7.721309     -4.577290      9.948545
  O      -7.271379     -3.626139      9.374373
  Cl     -9.041590     -4.498897     11.103123
  C      -4.721220     -5.902242      6.714513
  H      -1.290923     -1.462204      1.883346
  H      -1.824556      0.988153      1.814858
  H      -5.516158     -2.350281      1.719290
  H      -8.160670     -6.367189      4.114522
  H      -9.793412     -5.820642      5.866799
  H      -6.222474     -2.667232      4.817663
  H      -1.730725     -4.287996      6.954960
  H      -2.451555     -4.147680      9.354226
  H      -5.390651     -6.374474      5.995049
  N      -4.113962     -2.592269      4.935076
  N      -4.615512     -1.880945      5.771253
  H      -4.224465     -0.926776      5.975557
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8050.801076241915
  N      -3.134324     -3.450644      2.098005
  C      -2.636763     -4.266187      0.996235
  C      -2.536847     -5.693345      1.489669
  N      -3.670126     -5.956396      2.411605
  C      -4.952402     -6.094456      1.689827
  C      -6.094566     -5.899802      2.656660
  N      -5.864115     -4.762440      3.557051
  Mo     -3.930825     -4.069048      3.778078
  N      -3.082541     -5.389797      4.942108
  C      -2.506055     -6.641349      4.429687
  C      -3.376210     -7.122611      3.283389
  H      -2.460037     -7.394035      5.228746
  H      -1.472096     -6.456104      4.097135
  H      -4.324599     -7.511499      3.674346
  H      -2.888075     -7.926833      2.707924
  H      -7.022805     -5.738012      2.083240
  H      -6.252865     -6.821065      3.247334
  H      -4.984106     -5.332785      0.899675
  H      -5.020183     -7.084605      1.207495
  H      -1.651786     -3.901760      0.659260
  H      -3.320696     -4.166420      0.134481
  H      -1.606210     -5.837342      2.054019
  H      -2.539707     -6.409179      0.651178
  C      -3.371642     -2.073015      1.838241
  C      -2.327758     -1.128196      1.839013
  C      -2.619519      0.232438      1.823707
  C      -3.952576      0.639667      1.837823
  F      -4.225423      1.959640      1.892788
  C      -5.011489     -0.272860      1.779393
  C      -6.443420      0.105687      1.798056
  O      -7.329794     -0.601160      1.347951
  C      -6.901799      1.405705      2.503495
  O      -7.353298      2.361091      1.929010
  C      -6.894997      1.245807      4.049635
  O      -6.677326      0.180621      4.565618
  Cl     -7.253219      2.711325      4.931318
  C      -4.696188     -1.638951      1.751551
  C      -6.987181     -4.510783      4.381601
  C      -8.041723     -5.411093      4.647129
  C      -8.971692     -5.110314      5.646213
  C      -8.853760     -3.957020      6.413768
  F      -9.719642     -3.769001      7.428063
  C      -7.815786     -3.028766      6.183450
  C      -7.637687     -1.827258      7.039827
  O      -8.554440     -1.151128      7.463576
  C      -6.220403     -1.380785      7.567218
  O      -5.300531     -2.037060      7.998207
  C      -6.159990      0.145931      7.900064
  O      -6.871321      0.804797      8.570649
  Cl     -4.562425      0.868396      7.247565
  C      -6.980820     -3.327331      5.114431
  C      -3.490622     -5.370750      6.310208
  C      -2.677245     -4.718687      7.260567
  C      -3.070915     -4.619104      8.588422
  C      -4.303100     -5.144253      8.958810
  F      -4.689210     -5.027128     10.244390
  C      -5.151470     -5.782153      8.043657
  C      -6.494126     -6.287774      8.399557
  O      -7.184161     -6.957443      7.643087
  C      -7.125175     -6.000295      9.780123
  O      -7.185245     -6.846792     10.636359
  C      -7.738087     -4.584987      9.947911
  O      -7.326220     -3.632625      9.347686
  Cl     -9.051090     -4.524584     11.113173
  C      -4.720461     -5.900210      6.711495
  H      -1.291238     -1.463976      1.893447
  H      -1.830591      0.984641      1.834992
  H      -5.513956     -2.362208      1.722239
  H      -8.146840     -6.356857      4.118062
  H      -9.779753     -5.805928      5.872532
  H      -6.208939     -2.648296      4.810422
  H      -1.729509     -4.286808      6.936311
  H      -2.449625     -4.124028      9.334355
  H      -5.390598     -6.378973      5.996919
  N      -4.113457     -2.610061      4.919740
  N      -4.602443     -1.883491      5.749922
  H      -4.196760     -0.937858      5.951987
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8050.806316050939
  N      -3.127336     -3.458713      2.093868
  C      -2.627202     -4.273912      0.992858
  C      -2.529516     -5.701004      1.490374
  N      -3.668305     -5.960231      2.409425
  C      -4.948821     -6.091399      1.679316
  C      -6.093871     -5.898542      2.645107
  N      -5.858569     -4.762095      3.547454
  Mo     -3.933070     -4.088091      3.766813
  N      -3.085503     -5.405938      4.936159
  C      -2.511756     -6.659681      4.426430
  C      -3.382601     -7.134354      3.276147
  H      -2.470965     -7.412943      5.225224
  H      -1.476351     -6.478839      4.096119
  H      -4.333761     -7.518325      3.664946
  H      -2.899822     -7.938110      2.695941
  H      -7.021581     -5.733194      2.072205
  H      -6.253714     -6.820228      3.234090
  H      -4.975701     -5.322974      0.895794
  H      -5.016043     -7.077568      1.189335
  H      -1.640981     -3.910020      0.659245
  H      -3.308169     -4.176230      0.128606
  H      -1.601232     -5.842884      2.058977
  H      -2.531147     -6.420609      0.655402
  C      -3.366897     -2.079070      1.844815
  C      -2.325854     -1.131378      1.852426
  C      -2.620533      0.228827      1.842849
  C      -3.954279      0.633525      1.855753
  F      -4.229342      1.952783      1.915835
  C      -5.011201     -0.281400      1.791964
  C      -6.444194      0.092220      1.811682
  O      -7.328414     -0.618877      1.363031
  C      -6.908876      1.390290      2.515079
  O      -7.356179      2.345120      1.936208
  C      -6.915096      1.231616      4.060664
  O      -6.690257      0.170074      4.580414
  Cl     -7.283060      2.698450      4.936975
  C      -4.692312     -1.646665      1.757293
  C      -6.977754     -4.500194      4.376461
  C      -8.033257     -5.398356      4.643071
  C      -8.965756     -5.092912      5.638242
  C      -8.849549     -3.935209      6.398857
  F      -9.721171     -3.741573      7.406278
  C      -7.810267     -3.008040      6.166694
  C      -7.645985     -1.803284      7.022416
  O      -8.574912     -1.140555      7.443597
  C      -6.242847     -1.353872      7.576689
  O      -5.339179     -2.032921      8.008096
  C      -6.175410      0.167558      7.913517
  O      -6.893938      0.823067      8.581200
  Cl     -4.581963      0.877008      7.265552
  C      -6.967521     -3.312670      5.104279
  C      -3.493919     -5.372303      6.303707
  C      -2.678760     -4.714624      7.248606
  C      -3.071457     -4.603982      8.575931
  C      -4.303458     -5.126816      8.951589
  F      -4.689351     -4.997666     10.236101
  C      -5.152046     -5.772177      8.042047
  C      -6.492827     -6.280137      8.401997
  O      -7.186117     -6.945349      7.644613
  C      -7.113801     -6.008011      9.790166
  O      -7.160736     -6.862715     10.639026
  C      -7.732580     -4.597432      9.974014
  O      -7.329735     -3.637465      9.379420
  Cl     -9.008002     -4.546394     11.181795
  C      -4.722521     -5.898130      6.710516
  H      -1.288564     -1.464715      1.907816
  H      -1.833008      0.982405      1.859416
  H      -5.508402     -2.371549      1.722046
  H      -8.138504     -6.344488      4.115043
  H      -9.775465     -5.786280      5.865462
  H      -6.200550     -2.627683      4.799567
  H      -1.730750     -4.286389      6.920291
  H      -2.449727     -4.102943      9.317483
  H      -5.393449     -6.383093      6.000771
  N      -4.113416     -2.627834      4.903804
  N      -4.589082     -1.884017      5.726093
  H      -4.166378     -0.947852      5.925793
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8050.810777072919
  N      -3.122614     -3.465445      2.090273
  C      -2.621469     -4.279839      0.989219
  C      -2.525296     -5.707474      1.488856
  N      -3.667522     -5.965858      2.406160
  C      -4.948012     -6.090047      1.671063
  C      -6.094906     -5.899334      2.637448
  N      -5.854762     -4.764105      3.541738
  Mo     -3.934764     -4.107884      3.756955
  N      -3.085642     -5.422360      4.930356
  C      -2.516089     -6.678445      4.422034
  C      -3.388079     -7.146438      3.268171
  H      -2.480751     -7.432513      5.220307
  H      -1.479348     -6.502369      4.093324
  H      -4.341661     -7.525274      3.655888
  H      -2.910549     -7.949732      2.683349
  H      -7.022754     -5.730536      2.066137
  H      -6.254866     -6.821643      3.224911
  H      -4.971333     -5.314378      0.894820
  H      -5.015449     -7.072077      1.173363
  H      -1.634280     -3.916512      0.657998
  H      -3.300526     -4.183639      0.123318
  H      -1.598745     -5.846978      2.060874
  H      -2.525801     -6.429718      0.656416
  C      -3.365220     -2.084094      1.851659
  C      -2.326958     -1.133681      1.864536
  C      -2.624429      0.225955      1.860423
  C      -3.958772      0.628013      1.873412
  F      -4.236155      1.946430      1.938627
  C      -5.013627     -0.289327      1.806280
  C      -6.447199      0.079915      1.829929
  O      -7.331407     -0.634605      1.385969
  C      -6.913142      1.380515      2.525991
  O      -7.351646      2.335321      1.940095
  C      -6.921957      1.230855      4.072022
  O      -6.694533      0.173202      4.598087
  Cl     -7.294913      2.702592      4.938625
  C      -4.691478     -1.653772      1.765056
  C      -6.968218     -4.492884      4.377033
  C      -8.023954     -5.389164      4.646051
  C      -8.957300     -5.080289      5.638696
  C      -8.842743     -3.918931      6.393201
  F      -9.717656     -3.721828      7.396387
  C      -7.803949     -2.991792      6.158059
  C      -7.650113     -1.783712      7.012097
  O      -8.589192     -1.133203      7.431630
  C      -6.257702     -1.332744      7.587757
  O      -5.367397     -2.032009      8.017607
  C      -6.183366      0.180815      7.928109
  O      -6.910617      0.832746      8.591328
  Cl     -4.601843      0.889474      7.271157
  C      -6.954434     -3.301034      5.100243
  C      -3.492781     -5.374347      6.298327
  C      -2.676015     -4.708577      7.236349
  C      -3.068414     -4.584416      8.562552
  C      -4.299897     -5.104757      8.944465
  F      -4.684946     -4.962737     10.227715
  C      -5.147844     -5.761260      8.042501
  C      -6.484771     -6.274385      8.409007
  O      -7.178432     -6.943794      7.655431
  C      -7.099308     -6.008088      9.800600
  O      -7.121319     -6.859742     10.653453
  C      -7.746092     -4.609872      9.981165
  O      -7.394988     -3.653948      9.348581
  Cl     -9.017649     -4.578636     11.194702
  C      -4.719790     -5.897816      6.711637
  H      -1.288888     -1.464756      1.919451
  H      -1.838322      0.980923      1.880898
  H      -5.506108     -2.380050      1.725424
  H      -8.129589     -6.335937      4.119434
  H      -9.767394     -5.772546      5.867989
  H      -6.193613     -2.608226      4.794267
  H      -1.728367     -4.283313      6.903177
  H      -2.446810     -4.075477      9.298793
  H      -5.390957     -6.391033      6.007733
  N      -4.109677     -2.645678      4.890071
  N      -4.569551     -1.884005      5.704908
  H      -4.127969     -0.957659      5.901207
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8050.814666901491
  N      -3.115641     -3.470615      2.088875
  C      -2.612983     -4.284674      0.988293
  C      -2.520012     -5.713511      1.488673
  N      -3.666442     -5.972276      2.402191
  C      -4.946577     -6.088184      1.661979
  C      -6.096319     -5.898915      2.627375
  N      -5.852760     -4.765553      3.534045
  Mo     -3.936052     -4.126922      3.747786
  N      -3.087358     -5.438404      4.925851
  C      -2.523722     -6.697714      4.419349
  C      -3.394915     -7.158140      3.260656
  H      -2.496790     -7.452917      5.216892
  H      -1.484713     -6.528085      4.094296
  H      -4.351835     -7.530876      3.645922
  H      -2.921819     -7.961786      2.672987
  H      -7.023192     -5.726149      2.055907
  H      -6.257718     -6.822000      3.212920
  H      -4.964918     -5.305209      0.893141
  H      -5.015050     -7.066020      1.156603
  H      -1.623986     -3.923072      0.660639
  H      -3.288967     -4.188827      0.119930
  H      -1.596162     -5.851533      2.065501
  H      -2.517859     -6.437134      0.657602
  C      -3.360485     -2.087993      1.859364
  C      -2.324637     -1.135220      1.879339
  C      -2.624711      0.223883      1.880620
  C      -3.959661      0.623629      1.891585
  F      -4.239201      1.941274      1.961419
  C      -5.012560     -0.295649      1.818732
  C      -6.447078      0.069533      1.842616
  O      -7.329905     -0.649656      1.403047
  C      -6.917275      1.372113      2.531335
  O      -7.348694      2.325807      1.938120
  C      -6.938853      1.227661      4.077560
  O      -6.710700      0.172881      4.608837
  Cl     -7.329979      2.699905      4.935479
  C      -4.687233     -1.659314      1.771445
  C      -6.960766     -4.485075      4.373757
  C      -8.017068     -5.379680      4.643233
  C      -8.953344     -5.067780      5.631172
  C      -8.842220     -3.902459      6.379624
  F      -9.723008     -3.700860      7.376266
  C      -7.803504     -2.975640      6.143271
  C      -7.660042     -1.763108      6.994382
  O      -8.607862     -1.121598      7.408871
  C      -6.276725     -1.313635      7.591435
  O      -5.401249     -2.031120      8.020906
  C      -6.194199      0.192263      7.935889
  O      -6.926331      0.840308      8.599109
  Cl     -4.616262      0.897714      7.284615
  C      -6.945345     -3.289223      5.092219
  C      -3.493344     -5.376442      6.293766
  C      -2.675147     -4.703310      7.225427
  C      -3.067984     -4.566843      8.550396
  C      -4.299295     -5.084517      8.937788
  F      -4.684437     -4.929256     10.219393
  C      -5.146947     -5.750555      8.042557
  C      -6.481638     -6.266650      8.413297
  O      -7.178341     -6.932964      7.659415
  C      -7.087084     -6.015867      9.811142
  O      -7.093374     -6.874112     10.657732
  C      -7.751062     -4.627883     10.002095
  O      -7.410687     -3.663820      9.376860
  Cl     -8.970753     -4.604249     11.268378
  C      -4.719579     -5.897193      6.712673
  H      -1.285998     -1.464380      1.935449
  H      -1.839959      0.980098      1.906435
  H      -5.500626     -2.386553      1.726069
  H      -8.121646     -6.327441      4.118059
  H      -9.764210     -5.759051      5.860799
  H      -6.190642     -2.587729      4.786540
  H      -1.727464     -4.281355      6.888233
  H      -2.446694     -4.050836      9.281974
  H      -5.390786     -6.397819      6.013985
  N      -4.105859     -2.662880      4.876218
  N      -4.549444     -1.882068      5.682034
  H      -4.086939     -0.966728      5.874507
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8050.818150636824
  N      -3.109676     -3.474071      2.089606
  C      -2.606115     -4.287610      0.988926
  C      -2.516353     -5.718117      1.487882
  N      -3.666297     -5.979311      2.397150
  C      -4.946486     -6.086382      1.653233
  C      -6.098639     -5.898811      2.617849
  N      -5.852906     -4.767685      3.527464
  Mo     -3.937457     -4.145326      3.740346
  N      -3.088677     -5.454081      4.922100
  C      -2.532266     -6.717042      4.416472
  C      -3.402159     -7.169524      3.252644
  H      -2.514782     -7.473909      5.212757
  H      -1.490656     -6.554664      4.095805
  H      -4.362429     -7.536377      3.635172
  H      -2.932766     -7.973839      2.663061
  H      -7.024302     -5.722412      2.045685
  H      -6.261298     -6.823101      3.200891
  H      -4.960074     -5.296100      0.891896
  H      -5.016847     -7.059927      1.140096
  H      -1.615204     -3.928258      0.664616
  H      -3.279240     -4.190905      0.118400
  H      -1.595233     -5.855391      2.069380
  H      -2.510687     -6.441409      0.656643
  C      -3.356457     -2.090613      1.867880
  C      -2.322508     -1.135925      1.894787
  C      -2.624754      0.222705      1.900751
  C      -3.960274      0.620455      1.909185
  F      -4.241574      1.937462      1.983393
  C      -5.011493     -0.300507      1.830772
  C      -6.446938      0.060698      1.855455
  O      -7.328875     -0.664116      1.422959
  C      -6.919552      1.366362      2.535606
  O      -7.347536      2.317314      1.935573
  C      -6.950226      1.227307      4.081914
  O      -6.707757      0.178108      4.617719
  Cl     -7.347345      2.701696      4.933175
  C      -4.683493     -1.663367      1.778236
  C      -6.955390     -4.478904      4.371570
  C      -8.012552     -5.372399      4.641359
  C      -8.952565     -5.058592      5.624259
  C      -8.845425     -3.889561      6.366899
  F      -9.731793     -3.683791      7.357480
  C      -7.807169     -2.962971      6.129447
  C      -7.673826     -1.746167      6.977126
  O      -8.628652     -1.110629      7.384834
  C      -6.297465     -1.300517      7.592719
  O      -5.435269     -2.034045      8.021928
  C      -6.207938      0.199233      7.942596
  O      -6.944627      0.843467      8.605971
  Cl     -4.635561      0.905838      7.293709
  C      -6.940001     -3.279446      5.085668
  C      -3.492299     -5.379225      6.290136
  C      -2.672348     -4.698452      7.214939
  C      -3.064485     -4.549760      8.538722
  C      -4.294972     -5.064778      8.932301
  F      -4.679649     -4.895880     10.212272
  C      -5.143000     -5.740235      8.044544
  C      -6.474613     -6.257910      8.422869
  O      -7.178452     -6.919179      7.670977
  C      -7.066127     -6.020041      9.828187
  O      -7.046087     -6.879505     10.673471
  C      -7.744130     -4.640886     10.029460
  O      -7.449303     -3.682015      9.373840
  Cl     -8.942754     -4.629274     11.316157
  C      -4.717778     -5.897412      6.715207
  H      -1.283467     -1.463615      1.952259
  H      -1.841201      0.979981      1.931720
  H      -5.496014     -2.391246      1.727594
  H      -8.115122     -6.321221      4.117913
  H      -9.763778     -5.749472      5.853900
  H      -6.192148     -2.568753      4.781198
  H      -1.724871     -4.279872      6.873099
  H      -2.443019     -4.026685      9.265154
  H      -5.389342     -6.405395      6.022168
  N      -4.101743     -2.679358      4.864526
  N      -4.527831     -1.878767      5.660808
  H      -4.042525     -0.975847      5.848419
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8050.821303072157
  N      -3.104018     -3.476725      2.092128
  C      -2.600570     -4.289535      0.990470
  C      -2.514150     -5.722289      1.486424
  N      -3.666924     -5.987035      2.391558
  C      -4.947952     -6.084758      1.645822
  C      -6.101570     -5.898928      2.610480
  N      -5.853378     -4.770309      3.522706
  Mo     -3.937689     -4.163452      3.734314
  N      -3.088726     -5.469923      4.918297
  C      -2.540724     -6.736813      4.412957
  C      -3.409475     -7.180885      3.244336
  H      -2.533528     -7.495705      5.207566
  H      -1.496338     -6.582581      4.097128
  H      -4.372855     -7.542176      3.624330
  H      -2.943537     -7.986198      2.653512
  H      -7.026245     -5.719225      2.037794
  H      -6.265264     -6.824637      3.190860
  H      -4.957292     -5.287483      0.891816
  H      -5.021521     -7.053907      1.125034
  H      -1.607785     -3.932915      0.668815
  H      -3.271491     -4.190638      0.118471
  H      -1.595532     -5.859969      2.071974
  H      -2.504781     -6.443765      0.653687
  C      -3.352632     -2.092564      1.877263
  C      -2.320156     -1.136407      1.911133
  C      -2.624235      0.221782      1.921808
  C      -3.960244      0.617630      1.927550
  F      -4.243499      1.933994      2.006364
  C      -5.009891     -0.304568      1.843028
  C      -6.445841      0.054210      1.868532
  O      -7.327875     -0.673856      1.441675
  C      -6.919667      1.364639      2.538583
  O      -7.333113      2.317248      1.930992
  C      -6.956577      1.233844      4.085706
  O      -6.724868      0.184863      4.627118
  Cl     -7.376285      2.707049      4.927363
  C      -4.679773     -1.666746      1.785508
  C      -6.949682     -4.474302      4.371068
  C      -8.006776     -5.367776      4.640597
  C      -8.950389     -5.054046      5.619193
  C      -8.847816     -3.881491      6.356910
  F      -9.738397     -3.672884      7.342936
  C      -7.811143     -2.953973      6.118149
  C      -7.687177     -1.733056      6.961688
  O      -8.646917     -1.100289      7.361683
  C      -6.316003     -1.293581      7.591281
  O      -5.465913     -2.040341      8.020555
  C      -6.218837      0.202609      7.946863
  O      -6.958981      0.845295      8.609164
  Cl     -4.652108      0.911239      7.297589
  C      -6.935356     -3.271611      5.081007
  C      -3.489200     -5.382898      6.286321
  C      -2.668171     -4.693921      7.204182
  C      -3.060854     -4.531384      8.526090
  C      -4.291084     -5.042631      8.925288
  F      -4.676033     -4.858881     10.203057
  C      -5.138480     -5.729242      8.045470
  C      -6.467280     -6.248356      8.431355
  O      -7.175464     -6.910051      7.683679
  C      -7.046565     -6.018785      9.842396
  O      -7.001512     -6.876299     10.688728
  C      -7.755672     -4.655706     10.042108
  O      -7.498928     -3.699037      9.367664
  Cl     -8.907432     -4.650422     11.370837
  C      -4.714179     -5.898664      6.717411
  H      -1.280854     -1.462958      1.970271
  H      -1.841811      0.979983      1.958228
  H      -5.491602     -2.394958      1.729926
  H      -8.106052     -6.317627      4.118310
  H      -9.760839     -5.745795      5.848819
  H      -6.194377     -2.550716      4.778141
  H      -1.720879     -4.278631      6.857906
  H      -2.439820     -4.000440      9.247184
  H      -5.385530     -6.414257      6.029728
  N      -4.095346     -2.695053      4.854589
  N      -4.502524     -1.874954      5.640797
  H      -3.992640     -0.985338      5.822612
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8050.824168248482
  N      -3.098803     -3.477559      2.096964
  C      -2.595739     -4.289887      0.993855
  C      -2.512313     -5.725200      1.485475
  N      -3.667818     -5.994616      2.385976
  C      -4.949704     -6.083236      1.638791
  C      -6.104717     -5.898720      2.603523
  N      -5.854865     -4.772357      3.518720
  Mo     -3.938017     -4.179407      3.730600
  N      -3.088817     -5.484418      4.915995
  C      -2.549914     -6.755830      4.410666
  C      -3.416763     -7.191558      3.236770
  H      -2.553825     -7.516862      5.203375
  H      -1.502459     -6.610361      4.100653
  H      -4.383242     -7.547955      3.613514
  H      -2.953395     -7.998100      2.645639
  H      -7.028149     -5.716176      2.029705
  H      -6.269803     -6.825951      3.180963
  H      -4.954929     -5.279771      0.891358
  H      -5.026921     -7.048217      1.110877
  H      -1.601154     -3.936172      0.674484
  H      -3.264761     -4.187960      0.120737
  H      -1.596180     -5.863941      2.074859
  H      -2.498430     -6.443533      0.650072
  C      -3.348574     -2.092654      1.886547
  C      -2.317226     -1.135473      1.927784
  C      -2.622681      0.222446      1.941940
  C      -3.959055      0.616997      1.943330
  F      -4.243561      1.932930      2.025560
  C      -5.007456     -0.306063      1.851959
  C      -6.444145      0.049910      1.876237
  O      -7.325253     -0.683482      1.456295
  C      -6.920778      1.363163      2.538241
  O      -7.333714      2.312518      1.925409
  C      -6.973769      1.232317      4.084904
  O      -6.715893      0.190873      4.629192
  Cl     -7.391390      2.706929      4.924235
  C      -4.675539     -1.667611      1.790973
  C      -6.946178     -4.469933      4.370621
  C      -8.003388     -5.363851      4.639411
  C      -8.952366     -5.050555      5.612349
  C      -8.855634     -3.874255      6.344781
  F      -9.752142     -3.661297      7.324255
  C      -7.820114     -2.946230      6.105691
  C      -7.705675     -1.720761      6.943988
  O      -8.668822     -1.087310      7.333941
  C      -6.338399     -1.289696      7.585874
  O      -5.500021     -2.048671      8.015837
  C      -6.232633      0.204795      7.947767
  O      -6.971552      0.845556      8.614093
  Cl     -4.663337      0.908801      7.308066
  C      -6.934606     -3.264347      5.076643
  C      -3.485480     -5.386382      6.284358
  C      -2.663308     -4.689825      7.195399
  C      -3.055985     -4.514805      8.515769
  C      -4.286062     -5.022601      8.920382
  F      -4.671388     -4.823906     10.195798
  C      -5.133350     -5.719000      8.047801
  C      -6.460793     -6.237857      8.439327
  O      -7.176053     -6.892277      7.691900
  C      -7.028049     -6.021726      9.856891
  O      -6.960099     -6.880468     10.700421
  C      -7.753699     -4.669161     10.064947
  O      -7.532549     -3.716407      9.372675
  Cl     -8.865670     -4.668148     11.426781
  C      -4.709819     -5.899678      6.721372
  H      -1.277870     -1.461309      1.989791
  H      -1.841164      0.981297      1.984047
  H      -5.486899     -2.395917      1.730368
  H      -8.098075     -6.314940      4.118588
  H      -9.762266     -5.743327      5.840715
  H      -6.200789     -2.533624      4.776465
  H      -1.716168     -4.277871      6.844730
  H      -2.435104     -3.976719      9.231714
  H      -5.380909     -6.422031      6.038476
  N      -4.090057     -2.708413      4.846659
  N      -4.477262     -1.868278      5.621784
  H      -3.941139     -0.993844      5.796234
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8050.826778550622
  N      -3.093116     -3.477459      2.103985
  C      -2.590695     -4.289667      0.998642
  C      -2.511028     -5.728463      1.484296
  N      -3.669663     -6.003259      2.379603
  C      -4.952466     -6.082606      1.630944
  C      -6.108961     -5.898182      2.595687
  N      -5.857459     -4.773604      3.514145
  Mo     -3.938439     -4.194013      3.728980
  N      -3.089898     -5.499626      4.914953
  C      -2.560794     -6.776105      4.408872
  C      -3.425125     -7.203213      3.228922
  H      -2.576646     -7.539428      5.199377
  H      -1.510067     -6.639980      4.105560
  H      -4.394768     -7.555345      3.601546
  H      -2.963591     -8.011023      2.638097
  H      -7.030838     -5.712798      2.020242
  H      -6.276211     -6.826724      3.170226
  H      -4.953222     -5.273754      0.889281
  H      -5.034011     -7.043584      1.096434
  H      -1.594157     -3.939249      0.681747
  H      -3.257811     -4.183166      0.124634
  H      -1.597533     -5.869701      2.077366
  H      -2.492318     -6.442236      0.645049
  C      -3.342475     -2.091053      1.896118
  C      -2.311201     -1.134219      1.945753
  C      -2.616550      0.223809      1.963325
  C      -3.952844      0.618558      1.959478
  F      -4.237174      1.934315      2.045684
  C      -5.001011     -0.304075      1.859714
  C      -6.438056      0.050769      1.882226
  O      -7.318591     -0.685515      1.465960
  C      -6.917876      1.366327      2.537568
  O      -7.315199      2.319265      1.920200
  C      -6.984018      1.237019      4.084192
  O      -6.748432      0.191207      4.630473
  Cl     -7.445111      2.702012      4.916762
  C      -4.668754     -1.665408      1.795102
  C      -6.945364     -4.465124      4.368162
  C      -8.003434     -5.359243      4.634382
  C      -8.959444     -5.046518      5.600030
  C      -8.869496     -3.866860      6.327572
  F      -9.773482     -3.648992      7.298740
  C      -7.834208     -2.938866      6.090506
  C      -7.728802     -1.708867      6.922784
  O      -8.693572     -1.070871      7.300243
  C      -6.364695     -1.288390      7.575158
  O      -5.537912     -2.058200      8.007470
  C      -6.248420      0.205590      7.942778
  O      -6.986716      0.847725      8.608739
  Cl     -4.676041      0.903429      7.308604
  C      -6.937431     -3.256651      5.070634
  C      -3.481290     -5.392587      6.284447
  C      -2.656814     -4.689685      7.188253
  C      -3.047131     -4.503547      8.507751
  C      -4.276400     -5.008057      8.918758
  F      -4.661059     -4.795242     10.192082
  C      -5.124879     -5.712594      8.053786
  C      -6.451153     -6.228003      8.453256
  O      -7.177240     -6.872526      7.707723
  C      -7.000929     -6.025431      9.879214
  O      -6.909544     -6.885983     10.718610
  C      -7.736930     -4.680896     10.100033
  O      -7.555245     -3.734406      9.387452
  Cl     -8.809576     -4.682780     11.492524
  C      -4.704251     -5.903529      6.728223
  H      -1.272280     -1.460582      2.012001
  H      -1.835190      0.982407      2.012239
  H      -5.480328     -2.393001      1.729196
  H      -8.092793     -6.311357      4.114710
  H      -9.769370     -5.740243      5.825259
  H      -6.209434     -2.516803      4.774543
  H      -1.710138     -4.281184      6.832377
  H      -2.425193     -3.959348      9.218131
  H      -5.376062     -6.431504      6.050281
  N      -4.085516     -2.719781      4.840841
  N      -4.452190     -1.859496      5.603905
  H      -3.888560     -1.001786      5.770345
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8050.829165806334
  N      -3.091758     -3.475829      2.111762
  C      -2.591885     -4.286675      1.002603
  C      -2.512670     -5.728558      1.481602
  N      -3.671847     -6.010590      2.374262
  C      -4.956946     -6.083118      1.627199
  C      -6.112857     -5.900376      2.594574
  N      -5.859114     -4.777196      3.515451
  Mo     -3.938771     -4.207473      3.730348
  N      -3.086987     -5.514054      4.914166
  C      -2.567070     -6.794552      4.406008
  C      -3.429929     -7.213376      3.221149
  H      -2.592973     -7.560312      5.193997
  H      -1.513737     -6.666457      4.108149
  H      -4.401438     -7.563608      3.590750
  H      -2.969656     -8.021152      2.629360
  H      -7.034891     -5.713508      2.019912
  H      -6.279609     -6.830300      3.166799
  H      -4.956383     -5.269635      0.890580
  H      -5.042393     -7.040452      1.086909
  H      -1.594839     -3.937803      0.685597
  H      -3.259820     -4.175955      0.129807
  H      -1.600143     -5.871550      2.075939
  H      -2.490149     -6.437159      0.638052
  C      -3.341625     -2.088135      1.904956
  C      -2.310374     -1.131777      1.960615
  C      -2.615193      0.226429      1.979355
  C      -3.951171      0.621578      1.970430
  F      -4.235340      1.937209      2.058596
  C      -4.999217     -0.300656      1.865330
  C      -6.435958      0.054115      1.888261
  O      -7.317957     -0.684391      1.478773
  C      -6.914973      1.375447      2.531701
  O      -7.303175      2.327460      1.907174
  C      -6.987709      1.254310      4.078797
  O      -6.732707      0.216883      4.632247
  Cl     -7.436910      2.726945      4.903808
  C      -4.667196     -1.661980      1.799618
  C      -6.943415     -4.465590      4.373427
  C      -7.999885     -5.362036      4.638822
  C      -8.960975     -5.052802      5.599992
  C      -8.878453     -3.870263      6.323279
  F      -9.785710     -3.650878      7.290777
  C      -7.846410     -2.939815      6.085737
  C      -7.749494     -1.705593      6.911595
  O      -8.714907     -1.062360      7.277630
  C      -6.387166     -1.293752      7.568684
  O      -5.568616     -2.072135      8.001016
  C      -6.262281      0.199595      7.941961
  O      -7.000644      0.841867      8.607706
  Cl     -4.693913      0.898039      7.301213
  C      -6.940047     -3.254761      5.073038
  C      -3.472601     -5.400008      6.285294
  C      -2.648171     -4.688643      7.182364
  C      -3.039206     -4.489869      8.499825
  C      -4.268519     -4.990915      8.915278
  F      -4.654835     -4.763265     10.185459
  C      -5.115201     -5.706828      8.057788
  C      -6.440752     -6.220316      8.462293
  O      -7.170355     -6.864834      7.720078
  C      -6.982114     -6.020165      9.891265
  O      -6.868349     -6.873686     10.734963
  C      -7.756848     -4.695755     10.099927
  O      -7.616728     -3.758917      9.365240
  Cl     -8.781389     -4.692603     11.527574
  C      -4.694063     -5.910167      6.734630
  H      -1.271855     -1.458728      2.030208
  H      -1.833788      0.984677      2.032838
  H      -5.479083     -2.388912      1.730803
  H      -8.082693     -6.315401      4.120438
  H      -9.768227     -5.749971      5.824104
  H      -6.219158     -2.505091      4.780272
  H      -1.702310     -4.281915      6.822278
  H      -2.418310     -3.937712      9.204943
  H      -5.364987     -6.444598      6.060711
  N      -4.080089     -2.729953      4.838459
  N      -4.424616     -1.849870      5.589976
  H      -3.833095     -1.009778      5.746360
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670612-CspU/orca E -8050.831326359237
  N      -3.086703     -3.475871      2.120792
  C      -2.589964     -4.285111      1.008752
  C      -2.513429     -5.729058      1.482589
  N      -3.674352     -6.015032      2.371264
  C      -4.959892     -6.078994      1.624209
  C      -6.115574     -5.896569      2.592094
  N      -5.858499     -4.775750      3.514352
  Mo     -3.937795     -4.220098      3.731818
  N      -3.086181     -5.529430      4.913079
  C      -2.577505     -6.813601      4.404211
  C      -3.438208     -7.221465      3.214361
  H      -2.615816     -7.581545      5.189655
  H      -1.521155     -6.695552      4.112836
  H      -4.412445     -7.568896      3.579431
  H      -2.979906     -8.029152      2.621013
  H      -7.036963     -5.706636      2.017508
  H      -6.283959     -6.827347      3.162216
  H      -4.955950     -5.261417      0.892132
  H      -5.049503     -7.032808      1.078549
  H      -1.592002     -3.938681      0.692004
  H      -3.258388     -4.169919      0.136990
  H      -1.602639     -5.875198      2.078984
  H      -2.487994     -6.433235      0.635403
  C      -3.336169     -2.087733      1.915990
  C      -2.305222     -1.132039      1.980184
  C      -2.610521      0.226162      2.002535
  C      -3.946556      0.620917      1.988296
  F      -4.231354      1.936102      2.080063
  C      -4.993882     -0.301283      1.873523
  C      -6.431045      0.051683      1.892298
  O      -7.311284     -0.688805      1.481987
  C      -6.915701      1.371071      2.534972
  O      -7.292482      2.327030      1.909469
  C      -7.023387      1.237302      4.079402
  O      -6.775200      0.197225      4.631222
  Cl     -7.503519      2.700006      4.904686
  C      -4.660957     -1.662160      1.804974
  C      -6.940974     -4.459275      4.373209
  C      -7.997688     -5.356088      4.635407
  C      -8.966054     -5.047371      5.589032
  C      -8.890515     -3.861432      6.307412
  F      -9.805144     -3.636250      7.266254
  C      -7.858191     -2.931551      6.072253
  C      -7.767076     -1.692165      6.889956
  O      -8.731386     -1.039208      7.240949
  C      -6.406036     -1.292025      7.552994
  O      -5.598815     -2.081045      7.985315
  C      -6.269184      0.199393      7.932638
  O      -7.002557      0.839881      8.605717
  Cl     -4.688216      0.885497      7.315818
  C      -6.940981     -3.246043      5.069330
  C      -3.466016     -5.407637      6.284459
  C      -2.639835     -4.690181      7.174676
  C      -3.030376     -4.479691      8.490606
  C      -4.260306     -4.976035      8.910918
  F      -4.647795     -4.733228     10.177889
  C      -5.107371     -5.700058      8.060446
  C      -6.434295     -6.207385      8.468843
  O      -7.173629     -6.839734      7.725753
  C      -6.963803     -6.019036      9.903502
  O      -6.830281     -6.872732     10.744016
  C      -7.745854     -4.700965     10.121899
  O      -7.641045     -3.773415      9.370175
  Cl     -8.731515     -4.693828     11.576190
  C      -4.686734     -5.914576      6.739259
  H      -1.267115     -1.459243      2.054732
  H      -1.829639      0.984410      2.063206
  H      -5.472322     -2.389142      1.731433
  H      -8.074543     -6.310793      4.118508
  H      -9.773249     -5.745743      5.809498
  H      -6.224044     -2.489693      4.781165
  H      -1.693897     -4.287264      6.810501
  H      -2.408979     -3.921670      9.190645
  H      -5.358034     -6.453602      6.069249
  N      -4.070720     -2.738664      4.834559
  N      -4.390215     -1.837701      5.572333
  H      -3.768094     -1.018789      5.718295
