95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655534-HiWW/orca E -7204.054488603708
  N      -3.622057     -3.554350      2.142430
  C      -3.158072     -4.433726      1.093194
  C      -2.646735     -5.740090      1.703975
  N      -3.507972     -6.151642      2.806710
  C      -4.737820     -6.772000      2.327325
  C      -5.845877     -6.622469      3.373314
  N      -5.814667     -5.281339      3.914478
  Mo     -4.055154     -4.417486      3.844382
  N      -2.518494     -4.901013      4.976910
  C      -1.884354     -6.158792      4.649256
  C      -2.803454     -6.999773      3.758894
  H      -1.658396     -6.757426      5.544607
  H      -0.919141     -5.993185      4.130980
  H      -3.555619     -7.463521      4.400166
  H      -2.235157     -7.794719      3.250031
  H      -6.803153     -6.850892      2.882593
  H      -5.710722     -7.377635      4.169950
  H      -5.049283     -6.225074      1.433303
  H      -4.577821     -7.829129      2.062685
  H      -2.333179     -3.991629      0.516502
  H      -3.969814     -4.650582      0.371447
  H      -1.655991     -5.547952      2.119496
  H      -2.565214     -6.530113      0.941020
  C      -3.907940     -1.792817      0.371384
  C      -3.610476     -2.154093      1.834242
  C      -2.289487     -1.447572      2.307366
  C      -1.050790     -2.072425      1.762517
  C      -0.472962     -3.145841      2.437352
  C       0.657527     -3.765345      1.942393
  C       1.247236     -3.325423      0.760686
  C       2.481670     -3.978345      0.238659
  Cl      3.954000     -3.184506      0.943253
  C       0.682649     -2.242229      0.094839
  C      -0.450859     -1.625069      0.589182
  C      -7.896559     -5.643932      5.253335
  C      -7.091681     -4.753703      4.292569
  C      -7.956390     -4.394301      3.038038
  C      -8.999846     -3.377801      3.359035
  C     -10.309135     -3.744499      3.654081
  C     -11.255723     -2.793784      3.985926
  C     -10.920213     -1.444772      4.029611
  C     -11.938930     -0.420266      4.398420
  Cl    -11.974012     -0.200223      6.198451
  C      -9.610734     -1.072802      3.741371
  C      -8.668787     -2.026206      3.409474
  C      -0.534106     -4.451802      6.457582
  C      -2.027183     -4.246880      6.156398
  C      -2.873771     -4.594922      7.436968
  C      -3.117709     -6.056576      7.591043
  C      -2.315350     -6.861926      8.393374
  C      -2.544964     -8.221698      8.484048
  C      -3.594021     -8.809628      7.784367
  C      -3.826119    -10.280343      7.854237
  Cl     -2.940848    -11.104217      6.500885
  C      -4.402568     -8.004379      6.987675
  C      -4.170125     -6.646121      6.892638
  H      -4.813714     -2.297594      0.041432
  H      -4.063025     -0.719418      0.283268
  H      -3.091982     -2.076859     -0.287715
  H      -4.409041     -1.697675      2.438964
  H      -2.344877     -0.395249      2.023511
  H      -2.266828     -1.527452      3.397044
  H      -0.938878     -3.493115      3.350967
  H       1.099330     -4.597064      2.474604
  H       2.580985     -3.871606     -0.840413
  H       2.549050     -5.025872      0.528360
  H       1.139344     -1.881370     -0.816214
  H      -0.871677     -0.781903      0.059595
  H      -8.788069     -5.116650      5.585737
  H      -8.201466     -6.570698      4.772271
  H      -7.293107     -5.889471      6.125201
  H      -6.889368     -3.808386      4.814506
  H      -7.263264     -3.997947      2.290295
  H      -8.421122     -5.299598      2.644993
  H     -10.592873     -4.786649      3.615831
  H     -12.268499     -3.098034      4.209905
  H     -11.706069      0.560596      3.987252
  H     -12.947442     -0.722808      4.120890
  H      -9.335927     -0.027983      3.771746
  H      -7.658810     -1.724663      3.168201
  H      -0.225964     -3.776099      7.252987
  H       0.063078     -4.230910      5.575265
  H      -0.324846     -5.470915      6.772426
  H      -2.170948     -3.165657      5.998849
  H      -3.838398     -4.093888      7.329558
  H      -2.358715     -4.192829      8.310578
  H      -1.501202     -6.420503      8.951254
  H      -1.908338     -8.835919      9.105652
  H      -4.874279    -10.542481      7.718836
  H      -3.435532    -10.720020      8.770470
  H      -5.222171     -8.455148      6.444436
  H      -4.788136     -6.021517      6.256311
  N      -4.597230     -2.642888      4.890258
  N      -4.915859     -1.599792      5.505017
  H      -4.807785     -0.767568      4.914763
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655534-HiWW/orca E -7204.082150965098
  N      -3.617447     -3.559762      2.136843
  C      -3.141823     -4.438003      1.069904
  C      -2.623609     -5.741389      1.669177
  N      -3.506022     -6.170285      2.777181
  C      -4.748386     -6.797667      2.275148
  C      -5.853462     -6.661303      3.318878
  N      -5.820226     -5.310440      3.875978
  Mo     -4.068543     -4.422457      3.838445
  N      -2.539318     -4.938456      4.971160
  C      -1.890893     -6.203724      4.636333
  C      -2.799875     -7.040582      3.742354
  H      -1.667039     -6.805733      5.530181
  H      -0.922879     -6.026410      4.127990
  H      -3.556228     -7.518021      4.378724
  H      -2.230154     -7.829778      3.225550
  H      -6.811505     -6.882405      2.823725
  H      -5.726854     -7.423413      4.110578
  H      -5.055263     -6.242083      1.379705
  H      -4.579457     -7.851396      1.999678
  H      -2.316225     -3.985793      0.500873
  H      -3.949613     -4.648612      0.342253
  H      -1.628282     -5.549940      2.090232
  H      -2.536707     -6.528883      0.903262
  C      -3.924583     -1.787457      0.380177
  C      -3.614914     -2.135987      1.842821
  C      -2.299431     -1.422396      2.321488
  C      -1.043363     -2.029782      1.770968
  C      -0.430787     -3.095419      2.445567
  C       0.705500     -3.706463      1.931321
  C       1.270004     -3.264071      0.731067
  C       2.501965     -3.912364      0.191073
  Cl      3.994973     -3.113092      0.861363
  C       0.678065     -2.184826      0.067413
  C      -0.462258     -1.576031      0.581363
  C      -7.904273     -5.658407      5.216858
  C      -7.107108     -4.761716      4.258137
  C      -7.960822     -4.381295      3.002125
  C      -9.002984     -3.354109      3.329321
  C     -10.325298     -3.713517      3.612083
  C     -11.269961     -2.751624      3.953322
  C     -10.918899     -1.399990      4.019460
  C     -11.930410     -0.367746      4.399980
  Cl    -11.980272     -0.160033      6.208682
  C      -9.597872     -1.034962      3.739814
  C      -8.657144     -1.998681      3.398639
  C      -0.551141     -4.478753      6.434025
  C      -2.049181     -4.270740      6.167044
  C      -2.877207     -4.611558      7.466883
  C      -3.126990     -6.077267      7.663094
  C      -2.274729     -6.879941      8.429784
  C      -2.495475     -8.249115      8.543233
  C      -3.589046     -8.847718      7.909764
  C      -3.807219    -10.322287      7.985834
  Cl     -3.016889    -11.135713      6.558283
  C      -4.459284     -8.044517      7.167526
  C      -4.232398     -6.680284      7.045607
  H      -4.834467     -2.303333      0.049351
  H      -4.090610     -0.708605      0.292419
  H      -3.103768     -2.064636     -0.290325
  H      -4.418519     -1.687025      2.448783
  H      -2.372978     -0.364658      2.037676
  H      -2.274882     -1.496662      3.418009
  H      -0.873402     -3.446875      3.377544
  H       1.172633     -4.535444      2.464838
  H       2.579272     -3.815144     -0.895677
  H       2.573865     -4.963554      0.486590
  H       1.118146     -1.819858     -0.860729
  H      -0.908404     -0.735550      0.049622
  H      -8.799390     -5.126747      5.555456
  H      -8.216585     -6.588875      4.727578
  H      -7.297505     -5.912669      6.094574
  H      -6.900663     -3.819807      4.788623
  H      -7.260227     -3.980768      2.255226
  H      -8.432715     -5.284039      2.591865
  H     -10.621557     -4.761338      3.557016
  H     -12.295738     -3.050877      4.169108
  H     -11.685388      0.619340      3.997365
  H     -12.944796     -0.656045      4.109394
  H      -9.310920      0.015766      3.786144
  H      -7.633625     -1.699904      3.165969
  H      -0.230057     -3.798249      7.229284
  H       0.038875     -4.256045      5.536910
  H      -0.332161     -5.505092      6.749130
  H      -2.194271     -3.188391      6.010500
  H      -3.845663     -4.099176      7.389950
  H      -2.326017     -4.196005      8.319129
  H      -1.419209     -6.429523      8.933371
  H      -1.811706     -8.863656      9.128950
  H      -4.865932    -10.590824      7.924838
  H      -3.350592    -10.768183      8.873911
  H      -5.321188     -8.503224      6.680666
  H      -4.904470     -6.061485      6.451656
  N      -4.601050     -2.716154      4.853407
  N      -4.911677     -1.711839      5.458165
  H      -4.803422     -0.853033      4.877386
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655534-HiWW/orca E -7204.091782283223
  N      -3.611432     -3.546500      2.124302
  C      -3.124238     -4.438755      1.035656
  C      -2.599321     -5.744867      1.629794
  N      -3.499548     -6.184175      2.759833
  C      -4.763998     -6.828877      2.245252
  C      -5.867561     -6.693985      3.294803
  N      -5.828084     -5.319222      3.864884
  Mo     -4.077807     -4.394857      3.848043
  N      -2.539633     -4.947142      4.977217
  C      -1.874131     -6.233211      4.638113
  C      -2.778431     -7.075730      3.742324
  H      -1.650647     -6.834645      5.532722
  H      -0.904856     -6.046563      4.136657
  H      -3.536481     -7.560112      4.379130
  H      -2.209564     -7.862913      3.221283
  H      -6.828276     -6.912493      2.801579
  H      -5.744540     -7.455302      4.087871
  H      -5.070064     -6.271248      1.346871
  H      -4.590133     -7.881378      1.966420
  H      -2.299174     -3.982571      0.467939
  H      -3.932543     -4.644924      0.307992
  H      -1.599205     -5.553156      2.051397
  H      -2.511534     -6.533659      0.864752
  C      -3.920926     -1.781114      0.349744
  C      -3.606390     -2.099355      1.817069
  C      -2.293077     -1.381662      2.292615
  C      -1.025021     -1.992458      1.751276
  C      -0.396884     -3.051344      2.439479
  C       0.748572     -3.664607      1.926734
  C       1.308832     -3.231286      0.713958
  C       2.544484     -3.882466      0.180552
  Cl      4.046223     -3.074762      0.833838
  C       0.705015     -2.158496      0.035894
  C      -0.445252     -1.547201      0.548844
  C      -7.917911     -5.665571      5.210749
  C      -7.134747     -4.759231      4.252558
  C      -7.982609     -4.370568      2.996240
  C      -9.030433     -3.340963      3.328988
  C     -10.361050     -3.703205      3.606537
  C     -11.311232     -2.736769      3.954582
  C     -10.956972     -1.379322      4.032771
  C     -11.969332     -0.346625      4.419709
  Cl    -12.031308     -0.142745      6.234328
  C      -9.628328     -1.011400      3.757429
  C      -8.681415     -1.978852      3.409442
  C      -0.541201     -4.498496      6.437965
  C      -2.040470     -4.276392      6.196837
  C      -2.861933     -4.618359      7.501475
  C      -3.124893     -6.088998      7.706832
  C      -2.259054     -6.901562      8.462148
  C      -2.486814     -8.278585      8.581499
  C      -3.601188     -8.874777      7.967170
  C      -3.827691    -10.349819      8.043578
  Cl     -3.073697    -11.169512      6.591645
  C      -4.487213     -8.063393      7.241084
  C      -4.252572     -6.693815      7.112981
  H      -4.836248     -2.305161      0.024566
  H      -4.088919     -0.698460      0.245122
  H      -3.097874     -2.068937     -0.324594
  H      -4.411161     -1.641297      2.416159
  H      -2.372639     -0.323283      1.994058
  H      -2.270340     -1.438631      3.395126
  H      -0.832496     -3.398625      3.382735
  H       1.226192     -4.488695      2.472705
  H       2.618548     -3.801937     -0.911583
  H       2.616115     -4.933430      0.491627
  H       1.143035     -1.799622     -0.903586
  H      -0.901709     -0.711153      0.004789
  H      -8.819403     -5.137001      5.555192
  H      -8.228997     -6.601918      4.716553
  H      -7.305885     -5.922241      6.092180
  H      -6.932761     -3.817629      4.787866
  H      -7.279730     -3.962777      2.249138
  H      -8.454755     -5.274825      2.574642
  H     -10.659817     -4.757320      3.542076
  H     -12.344527     -3.038212      4.166700
  H     -11.721359      0.645758      4.021390
  H     -12.986630     -0.631368      4.121586
  H      -9.339046      0.045685      3.812877
  H      -7.650121     -1.675830      3.180611
  H      -0.206300     -3.822742      7.238781
  H       0.046240     -4.271723      5.532123
  H      -0.321485     -5.534423      6.744329
  H      -2.180537     -3.191353      6.050296
  H      -3.830720     -4.094624      7.441498
  H      -2.290313     -4.203908      8.346699
  H      -1.385327     -6.452929      8.950698
  H      -1.790362     -8.900725      9.156790
  H      -4.892964    -10.612161      8.005317
  H      -3.355353    -10.803509      8.924041
  H      -5.368024     -8.519397      6.769880
  H      -4.940441     -6.073630      6.531614
  N      -4.593856     -2.751741      4.825326
  N      -4.892587     -1.783151      5.417170
  H      -4.789764     -0.899661      4.848060
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655534-HiWW/orca E -7204.102852888169
  N      -3.601085     -3.543297      2.160334
  C      -3.114926     -4.433482      1.081305
  C      -2.597009     -5.729255      1.678974
  N      -3.511957     -6.163668      2.789583
  C      -4.763369     -6.802225      2.256988
  C      -5.859359     -6.679386      3.298082
  N      -5.819972     -5.314529      3.866030
  Mo     -4.090860     -4.365529      3.882447
  N      -2.568597     -4.960225      4.996609
  C      -1.912625     -6.240321      4.661233
  C      -2.817412     -7.065542      3.771016
  H      -1.698120     -6.836300      5.561238
  H      -0.942007     -6.052212      4.166666
  H      -3.590414     -7.543087      4.393005
  H      -2.258631     -7.854056      3.242927
  H      -6.822199     -6.885586      2.804381
  H      -5.745103     -7.440110      4.091047
  H      -5.055376     -6.239841      1.357321
  H      -4.574956     -7.850555      1.975218
  H      -2.285685     -3.972955      0.523928
  H      -3.919228     -4.631835      0.349645
  H      -1.602682     -5.547401      2.116281
  H      -2.507947     -6.523518      0.920956
  C      -3.928786     -1.788867      0.396391
  C      -3.599153     -2.095725      1.860138
  C      -2.283110     -1.395196      2.331953
  C      -1.018772     -2.002325      1.776788
  C      -0.371609     -3.051964      2.459234
  C       0.759945     -3.670020      1.923151
  C       1.288045     -3.249059      0.691662
  C       2.508505     -3.905946      0.130865
  Cl      4.034439     -3.101350      0.735895
  C       0.666302     -2.183665      0.020063
  C      -0.469329     -1.567947      0.557170
  C      -7.900121     -5.652611      5.197917
  C      -7.124815     -4.743220      4.240998
  C      -7.955080     -4.357628      2.978037
  C      -9.012543     -3.332768      3.299063
  C     -10.345189     -3.700604      3.553605
  C     -11.301490     -2.740179      3.898152
  C     -10.950894     -1.383921      3.996629
  C     -11.968560     -0.357942      4.383921
  Cl    -12.050692     -0.162338      6.201685
  C      -9.621593     -1.009812      3.736982
  C      -8.668314     -1.971193      3.393027
  C      -0.558772     -4.485231      6.415025
  C      -2.061480     -4.271655      6.201944
  C      -2.876769     -4.619611      7.498942
  C      -3.128223     -6.091246      7.709823
  C      -2.227977     -6.905718      8.420048
  C      -2.439732     -8.285220      8.530672
  C      -3.570535     -8.884109      7.951802
  C      -3.779836    -10.362485      8.020371
  Cl     -3.089352    -11.174919      6.528049
  C      -4.496501     -8.068989      7.280238
  C      -4.276796     -6.696698      7.161173
  H      -4.848344     -2.311341      0.080683
  H      -4.096002     -0.705603      0.288041
  H      -3.113275     -2.077297     -0.287220
  H      -4.402395     -1.643073      2.464950
  H      -2.363267     -0.334563      2.039446
  H      -2.252464     -1.447310      3.434818
  H      -0.775479     -3.386756      3.421358
  H       1.254500     -4.484771      2.467743
  H       2.551775     -3.836379     -0.963771
  H       2.584050     -4.955733      0.444887
  H       1.080600     -1.831947     -0.932613
  H      -0.940306     -0.737290      0.017523
  H      -8.807593     -5.128700      5.536361
  H      -8.206471     -6.591625      4.704944
  H      -7.292580     -5.903802      6.084557
  H      -6.920917     -3.802308      4.775526
  H      -7.249107     -3.946025      2.235948
  H      -8.417516     -5.262490      2.545872
  H     -10.640055     -4.754653      3.474703
  H     -12.336576     -3.045841      4.094044
  H     -11.721222      0.637501      3.992687
  H     -12.982235     -0.641617      4.072502
  H      -9.336108      0.047442      3.804700
  H      -7.635146     -1.662819      3.180756
  H      -0.215911     -3.804899      7.209662
  H       0.016188     -4.257041      5.501273
  H      -0.325568     -5.517585      6.724138
  H      -2.212936     -3.190258      6.046833
  H      -3.846017     -4.094950      7.452203
  H      -2.299206     -4.200103      8.338416
  H      -1.340734     -6.455557      8.881876
  H      -1.717043     -8.907777      9.071865
  H      -4.843544    -10.633622      8.031713
  H      -3.265933    -10.820749      8.874895
  H      -5.397889     -8.522049      6.846864
  H      -5.004243     -6.073572      6.632240
  N      -4.585883     -2.783343      4.820707
  N      -4.885680     -1.801283      5.427752
  H      -4.791170     -0.897722      4.886432
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655534-HiWW/orca E -7204.108379639743
  N      -3.602583     -3.554393      2.196688
  C      -3.116867     -4.436217      1.125246
  C      -2.599362     -5.729487      1.722340
  N      -3.520573     -6.172111      2.810416
  C      -4.761264     -6.798268      2.267632
  C      -5.850938     -6.687997      3.310467
  N      -5.802621     -5.337942      3.881549
  Mo     -4.098213     -4.360565      3.917194
  N      -2.586500     -4.995307      5.005619
  C      -1.941128     -6.267936      4.679113
  C      -2.851274     -7.078921      3.789822
  H      -1.732523     -6.853030      5.588153
  H      -0.968264     -6.079763      4.189938
  H      -3.638718     -7.543710      4.397191
  H      -2.303988     -7.873683      3.258016
  H      -6.820638     -6.877105      2.823892
  H      -5.742350     -7.451335      4.100517
  H      -5.044491     -6.227398      1.373012
  H      -4.564093     -7.842295      1.974818
  H      -2.288307     -3.964049      0.576175
  H      -3.919238     -4.627933      0.390550
  H      -1.614319     -5.553671      2.174833
  H      -2.502541     -6.523888      0.964843
  C      -3.961759     -1.787467      0.455020
  C      -3.612860     -2.104995      1.909774
  C      -2.299119     -1.420517      2.382156
  C      -1.041762     -2.016911      1.809685
  C      -0.388607     -3.070564      2.471286
  C       0.733684     -3.682581      1.915482
  C       1.244948     -3.250348      0.682647
  C       2.455448     -3.900578      0.096595
  Cl      3.989715     -3.107145      0.689385
  C       0.615633     -2.179828      0.031893
  C      -0.510093     -1.571261      0.589157
  C      -7.887073     -5.637905      5.200506
  C      -7.101083     -4.742599      4.241953
  C      -7.912307     -4.361498      2.973692
  C      -8.969636     -3.334064      3.280345
  C     -10.303828     -3.697260      3.515541
  C     -11.258544     -2.736133      3.850598
  C     -10.904013     -1.384302      3.958837
  C     -11.920143     -0.357064      4.336761
  Cl    -12.019124     -0.162414      6.152660
  C      -9.572609     -1.015181      3.716312
  C      -8.620916     -1.977283      3.381842
  C      -0.561542     -4.464781      6.394424
  C      -2.065544     -4.271506      6.183329
  C      -2.893080     -4.605690      7.462580
  C      -3.134128     -6.073358      7.680188
  C      -2.226643     -6.880652      8.384201
  C      -2.429123     -8.258061      8.495303
  C      -3.554825     -8.864105      7.920205
  C      -3.752204    -10.341957      7.997375
  Cl     -3.067383    -11.169449      6.511543
  C      -4.488394     -8.055018      7.253717
  C      -4.278412     -6.682962      7.137182
  H      -4.881555     -2.306104      0.148221
  H      -4.132292     -0.705763      0.354896
  H      -3.158971     -2.064801     -0.242169
  H      -4.413280     -1.668720      2.527213
  H      -2.376297     -0.354647      2.112963
  H      -2.262098     -1.486026      3.481327
  H      -0.776310     -3.414702      3.433272
  H       1.233061     -4.498831      2.445150
  H       2.483424     -3.817340     -0.995600
  H       2.535890     -4.952948      0.392615
  H       1.016880     -1.817839     -0.918113
  H      -0.984854     -0.736341      0.067713
  H      -8.792506     -5.106892      5.527200
  H      -8.198929     -6.575403      4.716397
  H      -7.291915     -5.884641      6.091489
  H      -6.885012     -3.802898      4.770063
  H      -7.202374     -3.955726      2.235622
  H      -8.372581     -5.262306      2.537300
  H     -10.600206     -4.746031      3.428721
  H     -12.293645     -3.037069      4.031214
  H     -11.667240      0.636529      3.950108
  H     -12.930456     -0.634896      4.016338
  H      -9.284947      0.036843      3.790252
  H      -7.588081     -1.672797      3.185228
  H      -0.222176     -3.768317      7.174087
  H       0.008255     -4.247554      5.479757
  H      -0.314193     -5.483698      6.723044
  H      -2.229911     -3.198191      6.000406
  H      -3.860584     -4.086365      7.394084
  H      -2.337998     -4.170905      8.308557
  H      -1.346476     -6.426175      8.846085
  H      -1.704876     -8.872842      9.035573
  H      -4.811418    -10.621475      8.019072
  H      -3.230176    -10.790658      8.849423
  H      -5.387040     -8.508997      6.826279
  H      -5.014853     -6.064762      6.618399
  N      -4.569062     -2.844324      4.819507
  N      -4.867710     -1.850767      5.452168
  H      -4.781372     -0.945754      4.937876
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655534-HiWW/orca E -7204.109803339004
  N      -3.595992     -3.557045      2.247503
  C      -3.119350     -4.424061      1.165321
  C      -2.608851     -5.730901      1.742504
  N      -3.534291     -6.189778      2.813072
  C      -4.774945     -6.789811      2.257121
  C      -5.866443     -6.688826      3.301059
  N      -5.803112     -5.355247      3.897778
  Mo     -4.096955     -4.385392      3.953478
  N      -2.594549     -5.061593      5.024389
  C      -1.962476     -6.330438      4.679821
  C      -2.882027     -7.116951      3.777286
  H      -1.755022     -6.926882      5.582057
  H      -0.988917     -6.142853      4.190489
  H      -3.676620     -7.577867      4.376606
  H      -2.344991     -7.912930      3.236031
  H      -6.838487     -6.854182      2.810941
  H      -5.768957     -7.469417      4.075777
  H      -5.052450     -6.198612      1.374567
  H      -4.587740     -7.829625      1.941975
  H      -2.290401     -3.946983      0.620928
  H      -3.924533     -4.600796      0.429287
  H      -1.626075     -5.566196      2.202493
  H      -2.509413     -6.510992      0.969917
  C      -3.986146     -1.775352      0.530229
  C      -3.615551     -2.106623      1.976338
  C      -2.298056     -1.419191      2.435413
  C      -1.047101     -1.992341      1.829758
  C      -0.362375     -3.036700      2.470211
  C       0.749781     -3.633386      1.881504
  C       1.218965     -3.193680      0.636121
  C       2.417035     -3.829820      0.011581
  Cl      3.958225     -3.024880      0.565233
  C       0.559543     -2.129678      0.007281
  C      -0.555883     -1.536841      0.597308
  C      -7.919799     -5.624972      5.165938
  C      -7.097870     -4.739525      4.227012
  C      -7.875700     -4.348237      2.941494
  C      -8.942181     -3.325939      3.228412
  C     -10.281555     -3.693001      3.414993
  C     -11.246340     -2.738533      3.733814
  C     -10.896788     -1.389604      3.874374
  C     -11.925118     -0.369195      4.235624
  Cl    -12.073968     -0.199827      6.049126
  C      -9.559858     -1.016524      3.679486
  C      -8.598114     -1.972084      3.361145
  C      -0.514884     -4.544501      6.331974
  C      -2.020313     -4.326636      6.168445
  C      -2.812200     -4.624246      7.480883
  C      -3.078183     -6.080200      7.732779
  C      -2.149233     -6.910420      8.376719
  C      -2.382666     -8.280133      8.503567
  C      -3.560281     -8.854081      8.006374
  C      -3.789911    -10.325907      8.096665
  Cl     -3.238822    -11.165630      6.565082
  C      -4.515131     -8.018685      7.408049
  C      -4.274229     -6.655040      7.274917
  H      -4.910175     -2.291019      0.234916
  H      -4.157819     -0.693887      0.440336
  H      -3.195163     -2.046927     -0.181058
  H      -4.410445     -1.683523      2.609291
  H      -2.386344     -0.349544      2.188045
  H      -2.240363     -1.501914      3.531809
  H      -0.717122     -3.386696      3.441595
  H       1.273742     -4.443595      2.394248
  H       2.412917     -3.739755     -1.079888
  H       2.516443     -4.882561      0.298345
  H       0.928768     -1.760803     -0.951877
  H      -1.054783     -0.707240      0.092291
  H      -8.827798     -5.085224      5.467087
  H      -8.228415     -6.559072      4.675692
  H      -7.351508     -5.875506      6.072511
  H      -6.878078     -3.804552      4.760775
  H      -7.147710     -3.935484      2.225863
  H      -8.323306     -5.244067      2.484474
  H     -10.573720     -4.739369      3.302423
  H     -12.285465     -3.042321      3.876379
  H     -11.663855      0.629541      3.869912
  H     -12.925226     -0.644417      3.884272
  H      -9.275905      0.033363      3.778221
  H      -7.560932     -1.664459      3.202673
  H      -0.136480     -3.847203      7.091339
  H       0.026374     -4.346841      5.397256
  H      -0.274726     -5.563452      6.663120
  H      -2.172577     -3.254538      5.969980
  H      -3.769421     -4.085465      7.433630
  H      -2.224949     -4.187514      8.303113
  H      -1.228147     -6.481416      8.776592
  H      -1.641548     -8.914706      8.993745
  H      -4.850859    -10.578600      8.196320
  H      -3.217170    -10.790349      8.905942
  H      -5.453943     -8.444365      7.044967
  H      -5.027131     -6.015491      6.810197
  N      -4.558547     -2.872454      4.888426
  N      -4.850795     -1.883317      5.549449
  H      -4.780519     -0.979053      5.041278
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655534-HiWW/orca E -7204.110741266056
  N      -3.600341     -3.564812      2.293276
  C      -3.127388     -4.430186      1.209398
  C      -2.614236     -5.739676      1.782943
  N      -3.541402     -6.209265      2.843533
  C      -4.786316     -6.793606      2.287896
  C      -5.874315     -6.693427      3.340367
  N      -5.795885     -5.366329      3.948264
  Mo     -4.091443     -4.395428      4.000157
  N      -2.589330     -5.095533      5.052815
  C      -1.968363     -6.367398      4.708585
  C      -2.899482     -7.142794      3.804738
  H      -1.765028     -6.963102      5.612701
  H      -0.992795     -6.189637      4.219180
  H      -3.699603     -7.591377      4.406664
  H      -2.374339     -7.948656      3.265904
  H      -6.851057     -6.846129      2.856736
  H      -5.777985     -7.481009      4.108569
  H      -5.068669     -6.193164      1.413019
  H      -4.609378     -7.831779      1.960009
  H      -2.302108     -3.951484      0.660486
  H      -3.935278     -4.608032      0.476028
  H      -1.634641     -5.570940      2.248459
  H      -2.503750     -6.512501      1.003877
  C      -4.033862     -1.798045      0.571610
  C      -3.637810     -2.116203      2.013973
  C      -2.318251     -1.416714      2.448135
  C      -1.071605     -1.985217      1.830184
  C      -0.371153     -3.016657      2.473161
  C       0.738911     -3.610737      1.878184
  C       1.189877     -3.180815      0.623125
  C       2.388502     -3.809846     -0.008089
  Cl      3.924482     -2.984503      0.526702
  C       0.512688     -2.131004     -0.010444
  C      -0.600813     -1.541331      0.585549
  C      -7.940275     -5.582413      5.179706
  C      -7.084908     -4.721800      4.246433
  C      -7.834419     -4.331315      2.944132
  C      -8.910411     -3.312931      3.207475
  C     -10.253835     -3.683947      3.349093
  C     -11.229524     -2.734446      3.647502
  C     -10.887016     -1.386684      3.812072
  C     -11.928131     -0.371880      4.152390
  Cl    -12.122228     -0.215640      5.961784
  C      -9.545709     -1.009606      3.661504
  C      -8.572968     -1.960248      3.363703
  C      -0.476781     -4.572473      6.317927
  C      -1.980691     -4.342362      6.166927
  C      -2.766445     -4.620266      7.487147
  C      -3.047298     -6.074351      7.732363
  C      -2.117739     -6.920695      8.353647
  C      -2.361568     -8.289208      8.465357
  C      -3.545913     -8.847967      7.968083
  C      -3.787267    -10.318274      8.048416
  Cl     -3.258741    -11.148728      6.505399
  C      -4.496670     -7.999215      7.383680
  C      -4.248779     -6.634473      7.270341
  H      -4.964230     -2.315771      0.300358
  H      -4.205742     -0.717754      0.471732
  H      -3.256930     -2.079359     -0.151062
  H      -4.426347     -1.697860      2.657450
  H      -2.413703     -0.347630      2.201141
  H      -2.245868     -1.495459      3.543989
  H      -0.710921     -3.358328      3.452615
  H       1.276859     -4.409551      2.394246
  H       2.373682     -3.726268     -1.099984
  H       2.502896     -4.859582      0.283763
  H       0.868176     -1.768635     -0.977250
  H      -1.110781     -0.719955      0.078263
  H      -8.846808     -5.027070      5.455050
  H      -8.251878     -6.518590      4.695633
  H      -7.393468     -5.827418      6.100159
  H      -6.855134     -3.786661      4.775203
  H      -7.091175     -3.915531      2.245534
  H      -8.269736     -5.226535      2.474887
  H     -10.540233     -4.729683      3.217629
  H     -12.271911     -3.041306      3.755436
  H     -11.661744      0.630264      3.799993
  H     -12.918190     -0.648688      3.774834
  H      -9.266863      0.039705      3.778943
  H      -7.532084     -1.649133      3.240629
  H      -0.083969     -3.874627      7.069077
  H       0.056638     -4.384717      5.376822
  H      -0.242192     -5.591485      6.652509
  H      -2.129527     -3.273062      5.950781
  H      -3.717915     -4.072199      7.435252
  H      -2.179099     -4.186824      8.311225
  H      -1.191625     -6.504106      8.754757
  H      -1.623446     -8.935180      8.945147
  H      -4.849027    -10.563637      8.157174
  H      -3.209087    -10.794169      8.847090
  H      -5.438708     -8.414505      7.017653
  H      -4.998157     -5.983417      6.815145
  N      -4.544387     -2.882178      4.949398
  N      -4.828891     -1.899413      5.628629
  H      -4.788996     -1.000012      5.111315
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655534-HiWW/orca E -7204.111283505747
  N      -3.611627     -3.570800      2.321782
  C      -3.142606     -4.433190      1.232148
  C      -2.626166     -5.744749      1.798201
  N      -3.552196     -6.227393      2.853039
  C      -4.800582     -6.803730      2.298405
  C      -5.884462     -6.705043      3.357516
  N      -5.796460     -5.380974      3.974580
  Mo     -4.094530     -4.406368      4.028260
  N      -2.593152     -5.130152      5.065164
  C      -1.973953     -6.401281      4.712698
  C      -2.910778     -7.167893      3.806769
  H      -1.771842     -7.001715      5.613869
  H      -0.997953     -6.225256      4.224236
  H      -3.710254     -7.613481      4.412173
  H      -2.392325     -7.976860      3.266144
  H      -6.864532     -6.851940      2.880314
  H      -5.785108     -7.496818      4.120820
  H      -5.089707     -6.197735      1.429369
  H      -4.630726     -7.840292      1.961294
  H      -2.321010     -3.953374      0.678782
  H      -3.953751     -4.610466      0.502220
  H      -1.648771     -5.571389      2.267295
  H      -2.505314     -6.508600      1.011572
  C      -4.080781     -1.814199      0.598563
  C      -3.664064     -2.122607      2.037172
  C      -2.343826     -1.413618      2.453548
  C      -1.097896     -1.979159      1.830564
  C      -0.384323     -2.997271      2.480882
  C       0.729916     -3.586210      1.887859
  C       1.171362     -3.164746      0.626370
  C       2.377835     -3.782437     -0.002203
  Cl      3.902663     -2.932537      0.526074
  C       0.478710     -2.130413     -0.016603
  C      -0.638574     -1.545621      0.577659
  C      -7.962608     -5.562453      5.168440
  C      -7.081312     -4.714265      4.247591
  C      -7.803709     -4.311185      2.934350
  C      -8.883650     -3.293385      3.184658
  C     -10.231890     -3.661918      3.281469
  C     -11.212867     -2.713780      3.567866
  C     -10.870950     -1.369930      3.764355
  C     -11.918594     -0.357385      4.092632
  Cl    -12.153468     -0.223029      5.898900
  C      -9.524551     -0.995230      3.658432
  C      -8.546518     -1.944514      3.372988
  C      -0.452534     -4.604608      6.285074
  C      -1.955890     -4.365532      6.158044
  C      -2.724062     -4.622184      7.497193
  C      -3.016154     -6.072603      7.755796
  C      -2.077799     -6.928176      8.351292
  C      -2.325808     -8.296632      8.456643
  C      -3.523191     -8.845644      7.979622
  C      -3.765607    -10.316681      8.044510
  Cl     -3.284515    -11.122167      6.472816
  C      -4.484567     -7.987128      7.428011
  C      -4.232963     -6.622176      7.320762
  H      -5.018477     -2.329804      0.347153
  H      -4.248730     -0.733851      0.491036
  H      -3.316679     -2.106897     -0.133524
  H      -4.446792     -1.707671      2.689832
  H      -2.445622     -0.345340      2.204948
  H      -2.262416     -1.487890      3.549465
  H      -0.715986     -3.331390      3.465964
  H       1.279708     -4.372714      2.410992
  H       2.360368     -3.705186     -1.094707
  H       2.507801     -4.828980      0.295008
  H       0.826270     -1.774625     -0.989087
  H      -1.158510     -0.734247      0.063758
  H      -8.868357     -4.998023      5.428177
  H      -8.275116     -6.497018      4.681005
  H      -7.431602     -5.810293      6.097750
  H      -6.844311     -3.783340      4.780588
  H      -7.045167     -3.889460      2.255167
  H      -8.230689     -5.200835      2.447090
  H     -10.517553     -4.704810      3.125261
  H     -12.259141     -3.018696      3.641566
  H     -11.643273      0.648697      3.758251
  H     -12.900126     -0.628611      3.689191
  H      -9.245691      0.051300      3.801107
  H      -7.501279     -1.634719      3.284913
  H      -0.043387     -3.907552      7.028452
  H       0.066769     -4.421476      5.334486
  H      -0.218549     -5.624561      6.617528
  H      -2.102521     -3.298477      5.928934
  H      -3.671440     -4.066326      7.450409
  H      -2.125606     -4.185959      8.311787
  H      -1.139585     -6.519852      8.733127
  H      -1.579156     -8.950835      8.912292
  H      -4.824277    -10.562177      8.181039
  H      -3.164443    -10.805736      8.818085
  H      -5.436255     -8.395535      7.078484
  H      -4.988659     -5.963813      6.886713
  N      -4.541109     -2.901792      4.990387
  N      -4.819688     -1.931642      5.687899
  H      -4.830740     -1.033528      5.163436
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655534-HiWW/orca E -7204.111544955782
  N      -3.628795     -3.582988      2.332415
  C      -3.163235     -4.451149      1.243010
  C      -2.640948     -5.759437      1.811198
  N      -3.561268     -6.245222      2.870536
  C      -4.814907     -6.822705      2.326336
  C      -5.892596     -6.717041      3.393115
  N      -5.799382     -5.388349      4.005271
  Mo     -4.098140     -4.411217      4.046417
  N      -2.591682     -5.139112      5.075513
  C      -1.969760     -6.410873      4.721914
  C      -2.910859     -7.181889      3.822680
  H      -1.766226     -7.010339      5.623499
  H      -0.994838     -6.235705      4.231938
  H      -3.704559     -7.626249      4.437038
  H      -2.394974     -7.993397      3.283619
  H      -6.876241     -6.867323      2.924904
  H      -5.785801     -7.504281      4.159713
  H      -5.111471     -6.220607      1.456961
  H      -4.650794     -7.861002      1.992128
  H      -2.346108     -3.974062      0.680887
  H      -3.978929     -4.633844      0.519695
  H      -1.664001     -5.578200      2.278488
  H      -2.514462     -6.522173      1.024424
  C      -4.127921     -1.846397      0.594901
  C      -3.698049     -2.137069      2.033073
  C      -2.382472     -1.411854      2.436009
  C      -1.130695     -1.977171      1.824033
  C      -0.406707     -2.973480      2.497199
  C       0.718185     -3.559504      1.921240
  C       1.159809     -3.157176      0.653104
  C       2.380233     -3.766253      0.042650
  Cl      3.887825     -2.883089      0.567004
  C       0.454622     -2.146540     -0.014350
  C      -0.673058     -1.564220      0.563457
  C      -7.977022     -5.538497      5.183420
  C      -7.081470     -4.705959      4.262219
  C      -7.788040     -4.303189      2.941166
  C      -8.864242     -3.277781      3.177178
  C     -10.216682     -3.636270      3.254362
  C     -11.194733     -2.680524      3.527110
  C     -10.845567     -1.338958      3.728443
  C     -11.890449     -0.318820      4.042576
  Cl    -12.140769     -0.174447      5.846204
  C      -9.494814     -0.974187      3.641724
  C      -8.519807     -1.931098      3.370405
  C      -0.445729     -4.602747      6.285486
  C      -1.950079     -4.369412      6.164824
  C      -2.710906     -4.626476      7.509465
  C      -3.000761     -6.079381      7.760421
  C      -2.051504     -6.938063      8.334720
  C      -2.288967     -8.310143      8.420337
  C      -3.487619     -8.859051      7.946114
  C      -3.715570    -10.333586      7.976575
  Cl     -3.258605    -11.088852      6.372326
  C      -4.462246     -7.997718      7.422894
  C      -4.220873     -6.629199      7.333734
  H      -5.068651     -2.364169      0.358624
  H      -4.295790     -0.767158      0.475614
  H      -3.370747     -2.149498     -0.140284
  H      -4.479262     -1.722457      2.688147
  H      -2.492898     -0.348124      2.172060
  H      -2.300315     -1.469771      3.533012
  H      -0.738383     -3.291640      3.487677
  H       1.276197     -4.327413      2.463361
  H       2.368432     -3.706495     -1.051095
  H       2.525932     -4.805731      0.356989
  H       0.800678     -1.806950     -0.993279
  H      -1.202353     -0.771384      0.030205
  H      -8.880779     -4.965952      5.432531
  H      -8.291892     -6.475358      4.701592
  H      -7.452753     -5.781853      6.117776
  H      -6.838861     -3.774087      4.791256
  H      -7.019738     -3.887505      2.268991
  H      -8.214662     -5.192222      2.452117
  H     -10.507641     -4.677333      3.094927
  H     -12.244302     -2.977553      3.586483
  H     -11.606596      0.684091      3.705565
  H     -12.869653     -0.586963      3.631351
  H      -9.210088      0.070361      3.788307
  H      -7.471009     -1.628902      3.296702
  H      -0.037765     -3.907716      7.031639
  H       0.069879     -4.411646      5.333913
  H      -0.205813     -5.623552      6.611149
  H      -2.101737     -3.303309      5.933841
  H      -3.658645     -4.070581      7.467549
  H      -2.109159     -4.193014      8.322814
  H      -1.110721     -6.529835      8.710637
  H      -1.532000     -8.967156      8.854732
  H      -4.769112    -10.592957      8.126905
  H      -3.094540    -10.837562      8.724520
  H      -5.414429     -8.408228      7.077024
  H      -4.985466     -5.969121      6.918050
  N      -4.540369     -2.906509      5.009336
  N      -4.814261     -1.942994      5.715287
  H      -4.886077     -1.050068      5.184187
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655534-HiWW/orca E -7204.111687435592
  N      -3.646943     -3.579233      2.355895
  C      -3.184195     -4.445759      1.262503
  C      -2.653041     -5.752857      1.825154
  N      -3.562962     -6.247128      2.890362
  C      -4.819898     -6.828406      2.357533
  C      -5.888669     -6.723364      3.433795
  N      -5.796436     -5.391435      4.041717
  Mo     -4.097757     -4.408679      4.073975
  N      -2.582048     -5.139654      5.090522
  C      -1.954150     -6.406937      4.726814
  C      -2.897676     -7.182253      3.833706
  H      -1.742209     -7.008985      5.624665
  H      -0.983524     -6.223849      4.231791
  H      -3.681500     -7.634310      4.455402
  H      -2.380972     -7.989033      3.288469
  H      -6.875715     -6.880260      2.975066
  H      -5.770184     -7.506668      4.202527
  H      -5.125136     -6.228261      1.489784
  H      -4.657646     -7.867085      2.023958
  H      -2.371886     -3.965796      0.695661
  H      -4.004464     -4.629932      0.544959
  H      -1.674848     -5.566552      2.288211
  H      -2.524724     -6.511844      1.035142
  C      -4.174680     -1.847203      0.619482
  C      -3.729648     -2.133841      2.053456
  C      -2.413213     -1.404030      2.442532
  C      -1.165442     -1.978062      1.830449
  C      -0.440480     -2.968812      2.511269
  C       0.682067     -3.562105      1.938018
  C       1.119720     -3.173407      0.664096
  C       2.339104     -3.786974      0.056178
  Cl      3.847748     -2.899286      0.571108
  C       0.411731     -2.170715     -0.012407
  C      -0.713556     -1.581001      0.562869
  C      -7.988652     -5.522361      5.194703
  C      -7.079271     -4.700620      4.277907
  C      -7.765785     -4.303712      2.945217
  C      -8.840440     -3.271814      3.159200
  C     -10.195607     -3.623068      3.219662
  C     -11.172651     -2.660430      3.471835
  C     -10.819662     -1.319080      3.668156
  C     -11.863866     -0.291642      3.960078
  Cl    -12.129337     -0.122495      5.759539
  C      -9.465934     -0.961455      3.597751
  C      -8.492081     -1.925296      3.347395
  C      -0.430920     -4.599562      6.289075
  C      -1.937180     -4.371812      6.180408
  C      -2.688131     -4.634290      7.530146
  C      -2.978055     -6.088716      7.772299
  C      -2.021682     -6.953495      8.325745
  C      -2.253469     -8.327978      8.389921
  C      -3.455209     -8.871883      7.917522
  C      -3.674148    -10.347963      7.908336
  Cl     -3.249930    -11.046222      6.268794
  C      -4.439856     -8.004085      7.424605
  C      -4.203071     -6.633870      7.354244
  H      -5.120251     -2.361570      0.394878
  H      -4.339321     -0.767558      0.499058
  H      -3.426849     -2.155698     -0.123067
  H      -4.505538     -1.721308      2.716457
  H      -2.525075     -0.343071      2.168245
  H      -2.325390     -1.451501      3.539558
  H      -0.769494     -3.275802      3.506267
  H       1.240952     -4.324496      2.486992
  H       2.324880     -3.735198     -1.037969
  H       2.486487     -4.824049      0.377643
  H       0.753561     -1.843477     -0.997051
  H      -1.245439     -0.795239      0.021676
  H      -8.894178     -4.946059      5.428307
  H      -8.299076     -6.463004      4.717228
  H      -7.475181     -5.758607      6.136903
  H      -6.838797     -3.766244      4.803633
  H      -6.986540     -3.895630      2.281053
  H      -8.188690     -5.194844      2.456503
  H     -10.489283     -4.664007      3.064329
  H     -12.224479     -2.951747      3.518693
  H     -11.574009      0.705860      3.612160
  H     -12.840136     -0.562451      3.543638
  H      -9.178048      0.082811      3.740360
  H      -7.440824     -1.628695      3.285283
  H      -0.021725     -3.908963      7.038796
  H       0.077567     -4.397609      5.335835
  H      -0.183654     -5.622015      6.603826
  H      -2.093730     -3.305610      5.953459
  H      -3.635149     -4.076379      7.498856
  H      -2.078404     -4.207084      8.340614
  H      -1.077775     -6.548496      8.697240
  H      -1.489149     -8.990318      8.802855
  H      -4.722556    -10.618992      8.073541
  H      -3.033274    -10.871469      8.625477
  H      -5.394802     -8.412452      7.083877
  H      -4.973881     -5.969351      6.957464
  N      -4.538236     -2.910777      5.045505
  N      -4.809089     -1.957467      5.765772
  H      -4.947264     -1.068452      5.240843
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655534-HiWW/orca E -7204.111781885833
  N      -3.669395     -3.593674      2.374286
  C      -3.217587     -4.464721      1.279127
  C      -2.677411     -5.768710      1.839422
  N      -3.571231     -6.262559      2.919049
  C      -4.834540     -6.849545      2.407543
  C      -5.888963     -6.737288      3.497375
  N      -5.796266     -5.397464      4.088892
  Mo     -4.096515     -4.415220      4.101529
  N      -2.567552     -5.144157      5.104151
  C      -1.937075     -6.408696      4.732693
  C      -2.886569     -7.192279      3.853268
  H      -1.711960     -7.009223      5.628223
  H      -0.973483     -6.219562      4.226652
  H      -3.657066     -7.651780      4.486181
  H      -2.370522     -7.994515      3.300796
  H      -6.881148     -6.905225      3.053976
  H      -5.754563     -7.510049      4.273921
  H      -5.150270     -6.256405      1.538811
  H      -4.676098     -7.891125      2.081402
  H      -2.412792     -3.985859      0.700874
  H      -4.047332     -4.652153      0.573593
  H      -1.694266     -5.578821      2.290067
  H      -2.556884     -6.529507      1.050050
  C      -4.237128     -1.884829      0.627290
  C      -3.775591     -2.151851      2.059469
  C      -2.467795     -1.396669      2.432546
  C      -1.212135     -1.961995      1.828959
  C      -0.466949     -2.921382      2.532289
  C       0.664122     -3.508966      1.971072
  C       1.090641     -3.145290      0.685877
  C       2.318636     -3.751671      0.088470
  Cl      3.813594     -2.827783      0.579967
  C       0.362933     -2.172444     -0.012977
  C      -0.770791     -1.587963      0.551093
  C      -8.001008     -5.499406      5.222605
  C      -7.078289     -4.696673      4.302992
  C      -7.747851     -4.314544      2.957505
  C      -8.812169     -3.266945      3.143727
  C     -10.171349     -3.601439      3.204704
  C     -11.138431     -2.622706      3.431915
  C     -10.771160     -1.281720      3.601597
  C     -11.804881     -0.236622      3.866433
  Cl    -12.066243     -0.014898      5.660772
  C      -9.413163     -0.940897      3.530184
  C      -8.449442     -1.920801      3.305176
  C      -0.414031     -4.607400      6.298174
  C      -1.922074     -4.383047      6.198047
  C      -2.667059     -4.654306      7.548844
  C      -2.958462     -6.110375      7.776975
  C      -1.999663     -6.981885      8.315402
  C      -2.227259     -8.358015      8.355849
  C      -3.428510     -8.895828      7.875730
  C      -3.641013    -10.371821      7.826442
  Cl     -3.240274    -11.013371      6.157226
  C      -4.418008     -8.021519      7.404705
  C      -4.184646     -6.650140      7.356358
  H      -5.179982     -2.409479      0.415779
  H      -4.412679     -0.807895      0.498775
  H      -3.493425     -2.193260     -0.119272
  H      -4.551937     -1.744942      2.725396
  H      -2.596894     -0.343099      2.138597
  H      -2.376366     -1.422571      3.529779
  H      -0.787113     -3.207315      3.536217
  H       1.237370     -4.246586      2.538731
  H       2.300900     -3.723988     -1.006440
  H       2.484882     -4.778748      0.431869
  H       0.695731     -1.864837     -1.006877
  H      -1.318584     -0.826364     -0.008225
  H      -8.906215     -4.915572      5.437601
  H      -8.310224     -6.446404      4.757321
  H      -7.498061     -5.722516      6.173435
  H      -6.837698     -3.756334      4.818163
  H      -6.958268     -3.926313      2.294024
  H      -8.175400     -5.209691      2.480394
  H     -10.475963     -4.642002      3.070241
  H     -12.193639     -2.900916      3.479609
  H     -11.505984      0.748007      3.490712
  H     -12.784055     -0.509549      3.458465
  H      -9.114119      0.102754      3.651873
  H      -7.394658     -1.637645      3.240949
  H      -0.003991     -3.922137      7.052272
  H       0.089347     -4.395224      5.344234
  H      -0.161485     -5.631641      6.602344
  H      -2.081105     -3.315789      5.978159
  H      -3.612440     -4.093355      7.528185
  H      -2.050007     -4.236569      8.358509
  H      -1.055849     -6.580637      8.690775
  H      -1.459856     -9.025707      8.753791
  H      -4.685368    -10.653677      7.998821
  H      -2.986299    -10.914594      8.516066
  H      -5.373117     -8.427296      7.061915
  H      -4.957876     -5.981020      6.972416
  N      -4.529223     -2.918377      5.076932
  N      -4.792182     -1.971199      5.808761
  H      -4.983238     -1.086363      5.294345
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655534-HiWW/orca E -7204.111854731418
  N      -3.690047     -3.586576      2.393856
  C      -3.240731     -4.453564      1.294576
  C      -2.692509     -5.757437      1.847947
  N      -3.574432     -6.257052      2.935181
  C      -4.839196     -6.850346      2.434323
  C      -5.885073     -6.740365      3.532891
  N      -5.799382     -5.395958      4.115073
  Mo     -4.100285     -4.411596      4.122932
  N      -2.561744     -5.137231      5.116867
  C      -1.925417     -6.396226      4.735243
  C      -2.874496     -7.184941      3.859426
  H      -1.688429     -6.998005      5.626746
  H      -0.967438     -6.196967      4.222298
  H      -3.634940     -7.656839      4.495129
  H      -2.354476     -7.978122      3.297622
  H      -6.879482     -6.920728      3.099623
  H      -5.735597     -7.506043      4.313452
  H      -5.162543     -6.260032      1.566575
  H      -4.678932     -7.892343      2.110197
  H      -2.440045     -3.969723      0.714599
  H      -4.073917     -4.640959      0.593226
  H      -1.706000     -5.566533      2.290576
  H      -2.577321     -6.516436      1.056105
  C      -4.275160     -1.875478      0.652638
  C      -3.805330     -2.144798      2.081668
  C      -2.497122     -1.386527      2.447304
  C      -1.245268     -1.960021      1.843753
  C      -0.501420     -2.917861      2.550492
  C       0.622689     -3.516567      1.987090
  C       1.043605     -3.165582      0.696773
  C       2.263388     -3.785175      0.096660
  Cl      3.768475     -2.870998      0.575347
  C       0.317985     -2.193775     -0.005108
  C      -0.809085     -1.598597      0.560650
  C      -8.018320     -5.487989      5.223033
  C      -7.083311     -4.693366      4.309129
  C      -7.736176     -4.318980      2.952771
  C      -8.794023     -3.261848      3.118486
  C     -10.155499     -3.585946      3.179824
  C     -11.116303     -2.597488      3.390119
  C     -10.740295     -1.257024      3.542038
  C     -11.767344     -0.201103      3.788920
  Cl    -12.022972      0.057072      5.579015
  C      -9.379807     -0.926614      3.469832
  C      -8.422441     -1.916177      3.261886
  C      -0.408417     -4.595499      6.310272
  C      -1.918941     -4.382932      6.216360
  C      -2.657573     -4.670959      7.566815
  C      -2.935990     -6.130789      7.784642
  C      -1.968637     -6.998559      8.313136
  C      -2.183168     -8.377098      8.339637
  C      -3.379651     -8.920800      7.854677
  C      -3.577803    -10.397864      7.784801
  Cl     -3.188033    -11.006675      6.100250
  C      -4.378517     -8.050744      7.395529
  C      -4.158095     -6.677198      7.361215
  H      -5.218667     -2.399833      0.443975
  H      -4.452284     -0.798361      0.528502
  H      -3.535267     -2.180628     -0.098844
  H      -4.579230     -1.742358      2.753003
  H      -2.625904     -0.335421      2.144859
  H      -2.403045     -1.404004      3.544266
  H      -0.817138     -3.193328      3.558691
  H       1.194538     -4.253116      2.557150
  H       2.240405     -3.763632     -0.998228
  H       2.423043     -4.811478      0.445309
  H       0.647159     -1.895786     -1.003016
  H      -1.355561     -0.838352     -0.001543
  H      -8.925730     -4.901574      5.420592
  H      -8.321953     -6.438805      4.762255
  H      -7.528525     -5.702891      6.182533
  H      -6.847572     -3.749798      4.820892
  H      -6.937360     -3.942386      2.294027
  H      -8.164948     -5.215766      2.480029
  H     -10.466904     -4.626065      3.059198
  H     -12.173462     -2.867661      3.438245
  H     -11.463783      0.774349      3.393645
  H     -12.748914     -0.476245      3.388465
  H      -9.073997      0.116475      3.577720
  H      -7.365502     -1.641591      3.196729
  H      -0.001793     -3.913108      7.068677
  H       0.089155     -4.370810      5.356611
  H      -0.145434     -5.619818      6.604860
  H      -2.085844     -3.314829      6.006401
  H      -3.607070     -4.117046      7.554652
  H      -2.039278     -4.254848      8.376339
  H      -1.028457     -6.592034      8.691695
  H      -1.409127     -9.041618      8.729584
  H      -4.617219    -10.694035      7.962637
  H      -2.910172    -10.945481      8.457837
  H      -5.330532     -8.462194      7.051062
  H      -4.938161     -6.011671      6.985273
  N      -4.534322     -2.920304      5.108283
  N      -4.795394     -1.981977      5.853146
  H      -5.014761     -1.096579      5.352310
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655534-HiWW/orca E -7204.111927987839
  N      -3.714138     -3.581541      2.429138
  C      -3.272659     -4.442332      1.322232
  C      -2.713444     -5.746757      1.863541
  N      -3.577436     -6.253592      2.962284
  C      -4.845168     -6.853975      2.476793
  C      -5.877840     -6.746807      3.588494
  N      -5.800228     -5.396367      4.157645
  Mo     -4.100071     -4.412498      4.160009
  N      -2.549466     -5.137496      5.139505
  C      -1.907613     -6.389045      4.742390
  C      -2.857299     -7.181429      3.870438
  H      -1.653695     -6.992761      5.627706
  H      -0.957587     -6.177214      4.219280
  H      -3.604592     -7.670365      4.508449
  H      -2.333521     -7.961604      3.294036
  H      -6.875860     -6.944162      3.171387
  H      -5.706297     -7.502356      4.374031
  H      -5.180173     -6.266562      1.611649
  H      -4.683162     -7.896107      2.153752
  H      -2.479275     -3.951867      0.737764
  H      -4.112479     -4.628949      0.628723
  H      -1.720623     -5.556157      2.291755
  H      -2.609714     -6.503184      1.067691
  C      -4.329218     -1.868001      0.698857
  C      -3.842982     -2.139728      2.122037
  C      -2.534780     -1.373874      2.474252
  C      -1.288856     -1.945698      1.857339
  C      -0.537924     -2.904896      2.554291
  C       0.575931     -3.507562      1.975100
  C       0.979617     -3.158798      0.678945
  C       2.186954     -3.785411      0.061501
  Cl      3.704927     -2.884181      0.523433
  C       0.248633     -2.183712     -0.012326
  C      -0.868531     -1.585089      0.568748
  C      -8.041849     -5.468838      5.222578
  C      -7.084733     -4.688602      4.319378
  C      -7.709275     -4.325995      2.945841
  C      -8.759299     -3.257088      3.079388
  C     -10.123834     -3.568257      3.135374
  C     -11.077615     -2.567898      3.318615
  C     -10.691324     -1.228294      3.448338
  C     -11.710935     -0.159073      3.667047
  Cl    -11.964977      0.147456      5.449485
  C      -9.327487     -0.910876      3.380965
  C      -8.377177     -1.912185      3.200054
  C      -0.393193     -4.600028      6.329653
  C      -1.905509     -4.394929      6.244961
  C      -2.637008     -4.702472      7.594747
  C      -2.906308     -6.165492      7.799474
  C      -1.934919     -7.033574      8.319048
  C      -2.143974     -8.413105      8.334081
  C      -3.338441     -8.957379      7.845359
  C      -3.532061    -10.434429      7.764405
  Cl     -3.157557    -11.026038      6.069641
  C      -4.341280     -8.087417      7.394285
  C      -4.126394     -6.713122      7.371710
  H      -5.271888     -2.396071      0.496438
  H      -4.513572     -0.791365      0.581671
  H      -3.595419     -2.165126     -0.061598
  H      -4.612588     -1.745638      2.802961
  H      -2.670330     -0.324165      2.170312
  H      -2.429677     -1.388200      3.570085
  H      -0.839925     -3.178325      3.567036
  H       1.153010     -4.245856      2.537393
  H       2.150415     -3.760767     -1.032898
  H       2.343188     -4.813758      0.405593
  H       0.565898     -1.886128     -1.014115
  H      -1.419349     -0.822305      0.014486
  H      -8.951373     -4.876596      5.390543
  H      -8.338370     -6.424948      4.768557
  H      -7.575581     -5.671408      6.196349
  H      -6.855093     -3.740375      4.825550
  H      -6.895427     -3.964461      2.297487
  H      -8.137338     -5.225238      2.477114
  H     -10.443306     -4.607628      3.031456
  H     -12.137348     -2.828165      3.362643
  H     -11.400427      0.803714      3.246969
  H     -12.694213     -0.437485      3.273275
  H      -9.013806      0.131418      3.471780
  H      -7.317287     -1.648423      3.138822
  H       0.013558     -3.923047      7.092679
  H       0.096898     -4.362341      5.375556
  H      -0.121519     -5.625498      6.612104
  H      -2.078018     -3.325060      6.049016
  H      -3.589307     -4.153531      7.592804
  H      -2.016446     -4.290824      8.404927
  H      -0.996751     -6.626135      8.701415
  H      -1.367376     -9.077612      8.718665
  H      -4.568147    -10.737322      7.949872
  H      -2.854935    -10.986345      8.424166
  H      -5.292201     -8.499771      7.047956
  H      -4.909983     -6.047719      7.003029
  N      -4.532112     -2.930501      5.160177
  N      -4.787902     -2.005339      5.924114
  H      -5.032245     -1.116526      5.442250
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655534-HiWW/orca E -7204.111999320765
  N      -3.753801     -3.577595      2.466093
  C      -3.329057     -4.431605      1.347723
  C      -2.752421     -5.735670      1.871800
  N      -3.587970     -6.250754      2.989032
  C      -4.861080     -6.860910      2.528830
  C      -5.872221     -6.756773      3.661244
  N      -5.802352     -5.398628      4.213546
  Mo     -4.100959     -4.415117      4.200887
  N      -2.531512     -5.138054      5.154842
  C      -1.884380     -6.380181      4.736423
  C      -2.839048     -7.177580      3.874410
  H      -1.604904     -6.984806      5.613170
  H      -0.946980     -6.153890      4.196225
  H      -3.567621     -7.685695      4.518641
  H      -2.314390     -7.942706      3.278899
  H      -6.875933     -6.975721      3.269843
  H      -5.668885     -7.498948      4.451531
  H      -5.216096     -6.277836      1.668901
  H      -4.697695     -7.902903      2.205953
  H      -2.549584     -3.933432      0.751205
  H      -4.181381     -4.619165      0.669880
  H      -1.749863     -5.543973      2.275989
  H      -2.666827     -6.489495      1.071344
  C      -4.398137     -1.860133      0.749377
  C      -3.896132     -2.135445      2.166511
  C      -2.588881     -1.361884      2.508189
  C      -1.346110     -1.932011      1.883861
  C      -0.590632     -2.891361      2.575446
  C       0.516847     -3.496352      1.986664
  C       0.909793     -3.149640      0.686872
  C       2.108926     -3.781879      0.059283
  Cl      3.635851     -2.892577      0.513951
  C       0.176149     -2.172209      0.002013
  C      -0.934824     -1.571423      0.592265
  C      -8.068699     -5.441257      5.230929
  C      -7.085358     -4.683206      4.336785
  C      -7.676773     -4.339081      2.943196
  C      -8.717033     -3.256914      3.036139
  C     -10.085261     -3.552580      3.082326
  C     -11.030442     -2.538517      3.230752
  C     -10.631543     -1.200579      3.334730
  C     -11.642011     -0.116049      3.517598
  Cl    -11.897312      0.246812      5.289003
  C      -9.263689     -0.898844      3.276369
  C      -8.322004     -1.913612      3.130153
  C      -0.363293     -4.601728      6.324117
  C      -1.877849     -4.406369      6.260758
  C      -2.590901     -4.736181      7.615081
  C      -2.855089     -6.201878      7.804272
  C      -1.878669     -7.077115      8.300809
  C      -2.091521     -8.456162      8.305678
  C      -3.293969     -8.992946      7.828974
  C      -3.495120    -10.468731      7.744449
  Cl     -3.160441    -11.054644      6.038948
  C      -4.300037     -8.116277      7.397991
  C      -4.081644     -6.742630      7.385764
  H      -5.338581     -2.393734      0.551659
  H      -4.591856     -0.784335      0.640339
  H      -3.669298     -2.146809     -0.019684
  H      -4.661857     -1.750967      2.857114
  H      -2.730152     -0.313626      2.202314
  H      -2.476893     -1.372360      3.603304
  H      -0.883725     -3.163250      3.591217
  H       1.097739     -4.235040      2.544308
  H       2.065564     -3.753655     -1.034722
  H       2.260194     -4.812276      0.399368
  H       0.486615     -1.874569     -1.001796
  H      -1.487650     -0.806519      0.043126
  H      -8.978501     -4.840323      5.362012
  H      -8.359632     -6.404695      4.789458
  H      -7.629989     -5.625614      6.220886
  H      -6.860434     -3.727979      4.832139
  H      -6.845358     -3.996195      2.307272
  H      -8.103616     -5.242406      2.481195
  H     -10.414540     -4.590520      2.997550
  H     -12.093220     -2.786865      3.267475
  H     -11.321855      0.830817      3.069565
  H     -12.626692     -0.397410      3.129653
  H      -8.940471      0.141987      3.347386
  H      -7.258599     -1.662993      3.076482
  H       0.048866     -3.929692      7.088465
  H       0.111081     -4.349947      5.365790
  H      -0.078949     -5.627703      6.591822
  H      -2.059033     -3.335027      6.081793
  H      -3.544280     -4.189628      7.632664
  H      -1.960863     -4.333203      8.422411
  H      -0.934731     -6.675637      8.675011
  H      -1.311930     -9.126042      8.674337
  H      -4.527623    -10.769800      7.951253
  H      -2.805155    -11.026903      8.385255
  H      -5.256689     -8.522473      7.060414
  H      -4.868981     -6.071661      7.035657
  N      -4.525188     -2.943869      5.219719
  N      -4.770484     -2.034485      6.006848
  H      -5.042475     -1.142341      5.547221
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655534-HiWW/orca E -7204.112027828101
  N      -3.791787     -3.569956      2.527852
  C      -3.388214     -4.415077      1.394813
  C      -2.788268     -5.717432      1.896911
  N      -3.590017     -6.245656      3.033013
  C      -4.867653     -6.868059      2.600149
  C      -5.855283     -6.769421      3.754828
  N      -5.795335     -5.403444      4.290991
  Mo     -4.093870     -4.418296      4.264696
  N      -2.505558     -5.140241      5.189422
  C      -1.849527     -6.368829      4.744185
  C      -2.808657     -7.171243      3.891672
  H      -1.542092     -6.976232      5.609396
  H      -0.926200     -6.124348      4.187440
  H      -3.516418     -7.700226      4.542205
  H      -2.283605     -7.919613      3.275593
  H      -6.863781     -7.012024      3.391733
  H      -5.616243     -7.497450      4.547852
  H      -5.246990     -6.289606      1.747616
  H      -4.701514     -7.908922      2.275141
  H      -2.627926     -3.907146      0.782035
  H      -4.255958     -4.605640      0.737586
  H      -1.776064     -5.520822      2.273990
  H      -2.719983     -6.466433      1.090263
  C      -4.482464     -1.844866      0.836083
  C      -3.947399     -2.126403      2.239769
  C      -2.635461     -1.348792      2.555014
  C      -1.405787     -1.914249      1.901186
  C      -0.635620     -2.877512      2.570700
  C       0.457436     -3.480488      1.953584
  C       0.821262     -3.127702      0.647003
  C       2.004547     -3.759656     -0.010632
  Cl      3.544811     -2.882773      0.421838
  C       0.074129     -2.145124     -0.015702
  C      -1.022678     -1.546538      0.602765
  C      -8.089560     -5.404047      5.250861
  C      -7.074966     -4.677289      4.365200
  C      -7.625323     -4.360483      2.947759
  C      -8.656073     -3.266176      2.986817
  C     -10.028139     -3.546685      3.009896
  C     -10.965510     -2.519302      3.109178
  C     -10.554589     -1.183158      3.185530
  C     -11.556963     -0.083612      3.316914
  Cl    -11.830324      0.343532      5.071126
  C      -9.182526     -0.896921      3.149171
  C      -8.248731     -1.924685      3.052079
  C      -0.328471     -4.605526      6.346711
  C      -1.844766     -4.421182      6.299609
  C      -2.543213     -4.777801      7.655600
  C      -2.811861     -6.245891      7.819284
  C      -1.833741     -7.138029      8.280545
  C      -2.059171     -8.515113      8.265522
  C      -3.275438     -9.033454      7.804166
  C      -3.493173    -10.505937      7.706429
  Cl     -3.209789    -11.076304      5.986222
  C      -4.281244     -8.140982      7.406226
  C      -4.050698     -6.769162      7.413545
  H      -5.424745     -2.381569      0.655664
  H      -4.683996     -0.769385      0.738495
  H      -3.769679     -2.122759      0.048885
  H      -4.699405     -1.750263      2.949725
  H      -2.786074     -0.299930      2.255977
  H      -2.500013     -1.361977      3.647554
  H      -0.905145     -3.154343      3.591508
  H       1.050573     -4.222577      2.493804
  H       1.939536     -3.720771     -1.103251
  H       2.156719     -4.794140      0.316579
  H       0.362643     -1.841937     -1.024439
  H      -1.586663     -0.777690      0.070593
  H      -8.997385     -4.792140      5.337686
  H      -8.376693     -6.376902      4.828166
  H      -7.681974     -5.563549      6.258140
  H      -6.854068     -3.712443      4.844030
  H      -6.772718     -4.038861      2.328567
  H      -8.047505     -5.270725      2.494924
  H     -10.366619     -4.583148      2.945217
  H     -12.031468     -2.755878      3.128604
  H     -11.222363      0.844102      2.840157
  H     -12.539341     -0.369527      2.926451
  H      -8.850219      0.142360      3.198641
  H      -7.181676     -1.686956      3.015287
  H       0.085336     -3.940820      7.116570
  H       0.134509     -4.335672      5.387553
  H      -0.031589     -5.632450      6.596864
  H      -2.035098     -3.348360      6.140528
  H      -3.494681     -4.228961      7.693489
  H      -1.904401     -4.391836      8.464427
  H      -0.878830     -6.751637      8.642750
  H      -1.278448     -9.198030      8.607080
  H      -4.522472    -10.800328      7.937458
  H      -2.791502    -11.078225      8.321600
  H      -5.247440     -8.532633      7.078786
  H      -4.839102     -6.085093      7.092083
  N      -4.510288     -2.960735      5.305530
  N      -4.744967     -2.070996      6.118275
  H      -5.050317     -1.177374      5.682601
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655534-HiWW/orca E -7204.112091020181
  N      -3.773967     -3.564421      2.512629
  C      -3.371197     -4.410729      1.380137
  C      -2.776073     -5.714154      1.884518
  N      -3.585174     -6.239697      3.016254
  C      -4.862586     -6.857833      2.576100
  C      -5.855392     -6.759022      3.726058
  N      -5.790645     -5.395798      4.268070
  Mo     -4.087397     -4.413885      4.247382
  N      -2.506735     -5.139228      5.178139
  C      -1.852992     -6.369886      4.736176
  C      -2.813243     -7.168028      3.881218
  H      -1.551702     -6.978696      5.602675
  H      -0.926279     -6.130372      4.183049
  H      -3.528512     -7.688746      4.530378
  H      -2.290675     -7.922597      3.270685
  H      -6.863624     -6.994310      3.357584
  H      -5.624074     -7.492409      4.516568
  H      -5.238037     -6.276978      1.723410
  H      -4.697571     -7.898023      2.248618
  H      -2.609195     -3.905813      0.767121
  H      -4.238111     -4.599997      0.721327
  H      -1.765097     -5.519057      2.265984
  H      -2.705320     -6.463248      1.078137
  C      -4.443509     -1.829436      0.824239
  C      -3.912625     -2.118640      2.227984
  C      -2.594215     -1.354978      2.548223
  C      -1.366580     -1.925440      1.894708
  C      -0.603100     -2.894929      2.563007
  C       0.491385     -3.498102      1.948572
  C       0.863047     -3.139865      0.645503
  C       2.048786     -3.771189     -0.008672
  Cl      3.587881     -2.897546      0.434045
  C       0.121650     -2.152227     -0.016550
  C      -0.976295     -1.552945      0.599686
  C      -8.070103     -5.397442      5.259234
  C      -7.069029     -4.668635      4.359773
  C      -7.640743     -4.351296      2.951026
  C      -8.684957     -3.269963      3.006549
  C     -10.053373     -3.568458      3.033455
  C     -11.003707     -2.554042      3.144280
  C     -10.609770     -1.213057      3.228460
  C     -11.625862     -0.127531      3.371212
  Cl    -11.905794      0.276559      5.130030
  C      -9.241692     -0.908787      3.188720
  C      -8.294896     -1.923626      3.080052
  C      -0.330575     -4.605622      6.338304
  C      -1.845909     -4.416611      6.287043
  C      -2.547784     -4.766620      7.643496
  C      -2.824959     -6.233025      7.812090
  C      -1.850201     -7.129848      8.272125
  C      -2.085074     -8.505431      8.264911
  C      -3.307589     -9.018193      7.813517
  C      -3.535316    -10.490008      7.728132
  Cl     -3.252014    -11.080912      6.015571
  C      -4.309058     -8.121047      7.415554
  C      -4.069118     -6.750394      7.414741
  H      -5.389130     -2.359986      0.642577
  H      -4.637985     -0.752457      0.728347
  H      -3.731650     -2.110755      0.037256
  H      -4.661626     -1.735685      2.937380
  H      -2.735792     -0.302993      2.255487
  H      -2.460747     -1.375513      3.641079
  H      -0.878886     -3.176840      3.580823
  H       1.080006     -4.244743      2.487748
  H       1.988854     -3.728543     -1.101493
  H       2.197836     -4.807086      0.315647
  H       0.415459     -1.845389     -1.022742
  H      -1.535867     -0.780073      0.068474
  H      -8.976407     -4.785717      5.362946
  H      -8.364496     -6.368873      4.837877
  H      -7.646042     -5.560422      6.259118
  H      -6.842332     -3.704168      4.836661
  H      -6.799258     -4.017400      2.322912
  H      -8.058281     -5.264117      2.499031
  H     -10.378714     -4.608798      2.962242
  H     -12.066501     -2.804581      3.166440
  H     -11.302397      0.809420      2.904875
  H     -12.604465     -0.421259      2.976916
  H      -8.922636      0.134440      3.244028
  H      -7.231476     -1.671208      3.040141
  H       0.083350     -3.939116      7.106657
  H       0.137024     -4.341505      5.379494
  H      -0.038243     -5.632633      6.593662
  H      -2.033559     -3.344023      6.123804
  H      -3.496930     -4.213299      7.677661
  H      -1.909854     -4.381655      8.453469
  H      -0.890172     -6.748752      8.626537
  H      -1.306748     -9.192052      8.604864
  H      -4.567401    -10.773865      7.960168
  H      -2.839467    -11.060474      8.351722
  H      -5.279343     -8.507298      7.093741
  H      -4.854390     -6.062240      7.094049
  N      -4.502524     -2.952618      5.283390
  N      -4.739395     -2.056442      6.087621
  H      -5.025128     -1.161654      5.640094
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655534-HiWW/orca E -7204.112130535633
  N      -3.780030     -3.558240      2.523766
  C      -3.388744     -4.403965      1.386274
  C      -2.788196     -5.707602      1.883321
  N      -3.586991     -6.235544      3.021424
  C      -4.868201     -6.854785      2.592943
  C      -5.850508     -6.755009      3.752240
  N      -5.783635     -5.389691      4.288412
  Mo     -4.078411     -4.410756      4.259577
  N      -2.493285     -5.139385      5.178079
  C      -1.839441     -6.366177      4.725223
  C      -2.806575     -7.164428      3.878611
  H      -1.528657     -6.977779      5.586416
  H      -0.918542     -6.122758      4.164327
  H      -3.515844     -7.685308      4.534276
  H      -2.289247     -7.918597      3.263235
  H      -6.862015     -6.994218      3.395453
  H      -5.608304     -7.484734      4.542818
  H      -5.252254     -6.275238      1.743214
  H      -4.705631     -7.895079      2.264807
  H      -2.634529     -3.898771      0.764044
  H      -4.263213     -4.593539      0.737614
  H      -1.774218     -5.511599      2.256393
  H      -2.723007     -6.455083      1.074989
  C      -4.462653     -1.819748      0.845009
  C      -3.917479     -2.111478      2.242784
  C      -2.595282     -1.351087      2.552588
  C      -1.370810     -1.926673      1.897822
  C      -0.603938     -2.889036      2.572491
  C       0.491338     -3.494181      1.961621
  C       0.860040     -3.145514      0.654933
  C       2.047815     -3.777119      0.004617
  Cl      3.583678     -2.894138      0.439863
  C       0.113909     -2.166338     -0.014561
  C      -0.984621     -1.564611      0.598696
  C      -8.059540     -5.370142      5.284427
  C      -7.059002     -4.655690      4.373148
  C      -7.632671     -4.354438      2.962181
  C      -8.681827     -3.277241      3.005384
  C     -10.049033     -3.581715      3.029300
  C     -11.004520     -2.570507      3.125516
  C     -10.617008     -1.226849      3.197387
  C     -11.638627     -0.144477      3.323598
  Cl    -11.928931      0.277428      5.076676
  C      -9.250138     -0.916778      3.160850
  C      -8.298250     -1.928407      3.066986
  C      -0.312107     -4.610300      6.331685
  C      -1.827545     -4.420420      6.287377
  C      -2.524610     -4.773459      7.645730
  C      -2.813214     -6.238728      7.807190
  C      -1.841220     -7.147083      8.250931
  C      -2.087494     -8.520633      8.236400
  C      -3.319222     -9.020048      7.794802
  C      -3.558876    -10.489282      7.698561
  Cl     -3.298234    -11.067052      5.978318
  C      -4.317438     -8.111839      7.414840
  C      -4.065869     -6.743114      7.420326
  H      -5.410873     -2.349120      0.673626
  H      -4.657045     -0.742451      0.752435
  H      -3.759834     -2.101048      0.049882
  H      -4.658209     -1.727155      2.960112
  H      -2.735981     -0.299892      2.256476
  H      -2.456669     -1.367564      3.644908
  H      -0.877434     -3.163400      3.593085
  H       1.083112     -4.234483      2.506098
  H       1.986733     -3.742690     -1.088441
  H       2.201168     -4.810087      0.336197
  H       0.404429     -1.867744     -1.024175
  H      -1.548162     -0.798559      0.061825
  H      -8.963571     -4.754468      5.385066
  H      -8.358700     -6.345453      4.875219
  H      -7.631354     -5.523170      6.284070
  H      -6.828019     -3.686097      4.837549
  H      -6.792489     -4.023554      2.330804
  H      -8.046537     -5.273598      2.519814
  H     -10.369284     -4.624267      2.967806
  H     -12.066268     -2.825623      3.145623
  H     -11.317062      0.788750      2.848548
  H     -12.613963     -0.446953      2.927822
  H      -8.936004      0.128416      3.206519
  H      -7.235926     -1.671203      3.028583
  H       0.104573     -3.947366      7.101702
  H       0.153157     -4.342103      5.372702
  H      -0.018929     -5.638518      6.581187
  H      -2.015357     -3.347458      6.128037
  H      -3.469518     -4.213361      7.687330
  H      -1.880708     -4.398499      8.455537
  H      -0.874168     -6.776889      8.597665
  H      -1.311057     -9.216227      8.562158
  H      -4.590815    -10.766657      7.939098
  H      -2.861244    -11.069928      8.310676
  H      -5.294237     -8.487695      7.100641
  H      -4.848167     -6.046094      7.111811
  N      -4.483465     -2.951341      5.301470
  N      -4.714189     -2.057838      6.110205
  H      -5.005081     -1.162219      5.667342
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655534-HiWW/orca E -7204.112155753047
  N      -3.787935     -3.547391      2.551618
  C      -3.411133     -4.390502      1.407022
  C      -2.801601     -5.693987      1.892905
  N      -3.585435     -6.227435      3.039023
  C      -4.870391     -6.850178      2.625864
  C      -5.838373     -6.750603      3.797668
  N      -5.772253     -5.382081      4.324385
  Mo     -4.064671     -4.406445      4.287553
  N      -2.473285     -5.137498      5.190727
  C      -1.817461     -6.357153      4.721366
  C      -2.791809     -7.156443      3.884515
  H      -1.492252     -6.973307      5.574013
  H      -0.905443     -6.105176      4.149987
  H      -3.491483     -7.680448      4.547922
  H      -2.279933     -7.907711      3.261134
  H      -6.853465     -6.998256      3.457223
  H      -5.579362     -7.473837      4.588663
  H      -5.266229     -6.272989      1.779953
  H      -4.709220     -7.890568      2.297415
  H      -2.667966     -3.882900      0.773757
  H      -4.295416     -4.580640      0.771849
  H      -1.783934     -5.496036      2.254885
  H      -2.743300     -6.438617      1.081472
  C      -4.491749     -1.801120      0.890092
  C      -3.924242     -2.099181      2.277865
  C      -2.595204     -1.344485      2.570120
  C      -1.379769     -1.925078      1.902849
  C      -0.607878     -2.886718      2.572905
  C       0.481159     -3.494934      1.953976
  C       0.838436     -3.149999      0.642984
  C       2.021096     -3.782541     -0.015729
  Cl      3.560136     -2.898770      0.406351
  C       0.086152     -2.173077     -0.022922
  C      -1.006319     -1.568439      0.598583
  C      -8.047160     -5.332958      5.318064
  C      -7.044214     -4.640299      4.392625
  C      -7.615160     -4.365610      2.976003
  C      -8.669055     -3.292391      2.995199
  C     -10.035099     -3.602540      3.013364
  C     -10.995787     -2.594038      3.083765
  C     -10.614691     -1.247528      3.135020
  C     -11.641957     -0.167581      3.232762
  Cl    -11.950237      0.284387      4.975351
  C      -9.248888     -0.932081      3.104892
  C      -8.291862     -1.941001      3.036690
  C      -0.286800     -4.614734      6.337496
  C      -1.802545     -4.425460      6.302540
  C      -2.492027     -4.787664      7.661950
  C      -2.796662     -6.251503      7.807611
  C      -1.828911     -7.178548      8.221810
  C      -2.092908     -8.548575      8.191916
  C      -3.338960     -9.025957      7.765647
  C      -3.598575    -10.490455      7.649700
  Cl     -3.377004    -11.041733      5.915805
  C      -4.331823     -8.099800      7.417155
  C      -4.061998     -6.734642      7.436192
  H      -5.443328     -2.328889      0.733051
  H      -4.686552     -0.723232      0.805155
  H      -3.802963     -2.079952      0.081814
  H      -4.651816     -1.714530      3.008500
  H      -2.735620     -0.292949      2.274855
  H      -2.443257     -1.360676      3.660656
  H      -0.872593     -3.158041      3.596642
  H       1.077116     -4.234403      2.495056
  H       1.951193     -3.749590     -1.108334
  H       2.177245     -4.815110      0.315871
  H       0.366915     -1.878363     -1.036455
  H      -1.575192     -0.804516      0.064254
  H      -8.948690     -4.712118      5.409231
  H      -8.350823     -6.314428      4.926859
  H      -7.617250     -5.469839      6.319345
  H      -6.809461     -3.662289      4.837427
  H      -6.774261     -4.042678      2.341539
  H      -8.024384     -5.294161      2.549129
  H     -10.350260     -4.647534      2.968403
  H     -12.056590     -2.853501      3.099635
  H     -11.319833      0.758361      2.743986
  H     -12.612345     -0.481310      2.833561
  H      -8.939489      0.115115      3.135057
  H      -7.230437     -1.679311      3.002558
  H       0.132633     -3.958142      7.111531
  H       0.175007     -4.338028      5.379254
  H       0.008748     -5.644816      6.576587
  H      -1.991345     -3.351639      6.151211
  H      -3.430442     -4.217918      7.718072
  H      -1.838011     -4.430600      8.471635
  H      -0.851364     -6.826032      8.557496
  H      -1.319932     -9.258725      8.493694
  H      -4.629563    -10.758410      7.904824
  H      -2.897532    -11.089234      8.240115
  H      -5.319209     -8.458444      7.116043
  H      -4.839947     -6.023188      7.150504
  N      -4.458751     -2.950897      5.339025
  N      -4.683228     -2.062347      6.154525
  H      -4.981538     -1.164969      5.720073
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655534-HiWW/orca E -7204.112163650566
  N      -3.789593     -3.546094      2.552690
  C      -3.413194     -4.387941      1.407147
  C      -2.803758     -5.692031      1.891313
  N      -3.587614     -6.227288      3.036540
  C      -4.872864     -6.849321      2.623692
  C      -5.839441     -6.750540      3.796654
  N      -5.772917     -5.382658      4.323747
  Mo     -4.064687     -4.407973      4.287548
  N      -2.473014     -5.139765      5.189326
  C      -1.818184     -6.358972      4.717439
  C      -2.793874     -7.157068      3.880930
  H      -1.492291     -6.977195      5.568286
  H      -0.907218     -6.105816      4.144995
  H      -3.492976     -7.680708      4.545047
  H      -2.283378     -7.908447      3.256534
  H      -6.855005     -6.998049      3.457333
  H      -5.579615     -7.474241      4.586900
  H      -5.268656     -6.271428      1.778259
  H      -4.712180     -7.889719      2.294936
  H      -2.670330     -3.879540      0.774177
  H      -4.298068     -4.577101      0.772460
  H      -1.786471     -5.494471      2.254416
  H      -2.744725     -6.435469      1.078865
  C      -4.495167     -1.798126      0.893673
  C      -3.926813     -2.097834      2.280834
  C      -2.597896     -1.342890      2.573216
  C      -1.382362     -1.923390      1.905978
  C      -0.610648     -2.885173      2.576035
  C       0.478107     -3.493907      1.957089
  C       0.835278     -3.149148      0.646054
  C       2.017703     -3.781742     -0.012876
  Cl      3.556752     -2.897659      0.408663
  C       0.083137     -2.172228     -0.019819
  C      -1.009126     -1.567263      0.601584
  C      -8.045207     -5.330530      5.321534
  C      -7.044503     -4.640447      4.391705
  C      -7.617950     -4.370227      2.975686
  C      -8.669836     -3.295088      2.993032
  C     -10.036374     -3.602628      3.012905
  C     -10.995073     -2.592198      3.081257
  C     -10.611468     -1.246300      3.129038
  C     -11.636650     -0.164223      3.224357
  Cl    -11.946707      0.290170      4.965957
  C      -9.245116     -0.933527      3.097750
  C      -8.290060     -1.944428      3.031404
  C      -0.285003     -4.618181      6.333971
  C      -1.800903     -4.428486      6.300885
  C      -2.488744     -4.789074      7.661133
  C      -2.793954     -6.252539      7.809281
  C      -1.826345     -7.178980      8.225240
  C      -2.089943     -8.549053      8.196797
  C      -3.335595     -9.027121      7.770046
  C      -3.594399    -10.491811      7.652760
  Cl     -3.370204    -11.040418      5.918360
  C      -4.328648     -8.101415      7.420720
  C      -4.058980     -6.736263      7.438318
  H      -5.446267     -2.326464      0.736117
  H      -4.690889     -0.720264      0.810770
  H      -3.806674     -2.074870      0.084452
  H      -4.654116     -1.714575      3.012509
  H      -2.738431     -0.291451      2.277703
  H      -2.445685     -1.359159      3.663633
  H      -0.875666     -3.156183      3.599757
  H       1.073500     -4.233704      2.498216
  H       1.947485     -3.748961     -1.105448
  H       2.174329     -4.814176      0.318846
  H       0.363849     -1.877795     -1.033415
  H      -1.577929     -0.803466      0.067081
  H      -8.946285     -4.709410      5.414600
  H      -8.350143     -6.312610      4.932837
  H      -7.611989     -5.466128      6.321577
  H      -6.808510     -3.660922      4.832562
  H      -6.778164     -4.051444      2.337777
  H      -8.030129     -5.299566      2.553432
  H     -10.353480     -4.647131      2.971108
  H     -12.056324     -2.849619      3.098303
  H     -11.311844      0.760556      2.735206
  H     -12.607084     -0.476314      2.824042
  H      -8.933547      0.113047      3.125676
  H      -7.228170     -1.684668      2.996609
  H       0.135436     -3.962064      7.107844
  H       0.175920     -4.341367      5.375480
  H       0.010473     -5.648400      6.572392
  H      -1.988995     -3.354654      6.148670
  H      -3.426487     -4.218450      7.718817
  H      -1.832591     -4.432250      8.469175
  H      -0.849412     -6.825899      8.562049
  H      -1.317224     -9.258660      8.500351
  H      -4.625588    -10.760528      7.906195
  H      -2.893857    -11.090964      8.243357
  H      -5.316201     -8.460460      7.120623
  H      -4.836741     -6.025301      7.150956
  N      -4.457304     -2.953252      5.340920
  N      -4.682162     -2.064525      6.156102
  H      -4.980360     -1.166569      5.723257
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655534-HiWW/orca E -7204.112169341045
  N      -3.790649     -3.544767      2.555905
  C      -3.413766     -4.385575      1.410046
  C      -2.803155     -5.689206      1.893554
  N      -3.586594     -6.226316      3.038003
  C      -4.871300     -6.849151      2.625144
  C      -5.837111     -6.751297      3.798799
  N      -5.771886     -5.383484      4.325075
  Mo     -4.063593     -4.408777      4.290015
  N      -2.471223     -5.138653      5.191826
  C      -1.816458     -6.357394      4.719052
  C      -2.792092     -7.155440      3.882237
  H      -1.489925     -6.976533      5.569006
  H      -0.906230     -6.102892      4.146001
  H      -3.490566     -7.679396      4.546710
  H      -2.281702     -7.906627      3.257466
  H      -6.852699     -7.000574      3.460824
  H      -5.575470     -7.474517      4.588854
  H      -5.267253     -6.271436      1.779701
  H      -4.709846     -7.889609      2.296816
  H      -2.671263     -3.876004      0.777552
  H      -4.298690     -4.574910      0.775427
  H      -1.786357     -5.490836      2.257521
  H      -2.742808     -6.432042      1.080629
  C      -4.496637     -1.795518      0.898503
  C      -3.928524     -2.096650      2.285492
  C      -2.599538     -1.341376      2.577872
  C      -1.384683     -1.921894      1.909279
  C      -0.613567     -2.885647      2.577225
  C       0.473249     -3.495619      1.955995
  C       0.829037     -3.150035      0.644873
  C       2.008945     -3.784404     -0.016774
  Cl      3.550528     -2.903839      0.403048
  C       0.077988     -2.170726     -0.018589
  C      -1.012348     -1.564638      0.604924
  C      -8.042174     -5.328508      5.326113
  C      -7.043568     -4.641792      4.391437
  C      -7.620084     -4.378006      2.975601
  C      -8.669737     -3.300553      2.990714
  C     -10.036818     -3.605333      3.013293
  C     -10.993410     -2.592870      3.079628
  C     -10.607158     -1.247597      3.122912
  C     -11.630104     -0.163219      3.215976
  Cl    -11.941367      0.293613      4.956652
  C      -9.240244     -0.937625      3.089294
  C      -8.287225     -1.950593      3.024799
  C      -0.282952     -4.617468      6.335711
  C      -1.798910     -4.427710      6.303235
  C      -2.485757     -4.789099      7.663302
  C      -2.792547     -6.252426      7.809259
  C      -1.825893     -7.180560      8.223480
  C      -2.090952     -8.550251      8.192906
  C      -3.337150     -9.026311      7.765580
  C      -3.598004    -10.490544      7.646240
  Cl     -3.373399    -11.036082      5.910848
  C      -4.329301     -8.098980      7.417857
  C      -4.058049     -6.734209      7.437620
  H      -5.447043     -2.324630      0.739408
  H      -4.693440     -0.717718      0.817422
  H      -3.807585     -2.070013      0.088975
  H      -4.656004     -1.714734      3.017639
  H      -2.739972     -0.289869      2.282613
  H      -2.446580     -1.358155      3.668158
  H      -0.877860     -3.157207      3.600992
  H       1.067794     -4.237296      2.495457
  H       1.936992     -3.750364     -1.109191
  H       2.164270     -4.817439      0.313685
  H       0.358089     -1.875388     -1.032104
  H      -1.580296     -0.799021      0.072102
  H      -8.943157     -4.707305      5.419305
  H      -8.347701     -6.311891      4.941130
  H      -7.606480     -5.461088      6.325468
  H      -6.806967     -3.660062      4.827136
  H      -6.781748     -4.064623      2.333106
  H      -8.036101     -5.308409      2.559477
  H     -10.355995     -4.649338      2.975039
  H     -12.055144     -2.848177      3.098600
  H     -11.302581      0.760361      2.726391
  H     -12.600771     -0.473490      2.814799
  H      -8.926436      0.108362      3.114050
  H      -7.224924     -1.692839      2.988534
  H       0.137817     -3.961906      7.109853
  H       0.177484     -4.340123      5.377208
  H       0.012531     -5.647869      6.573528
  H      -1.986646     -3.353795      6.150657
  H      -3.422305     -4.216896      7.724186
  H      -1.827193     -4.435239      8.470747
  H      -0.848684     -6.829057      8.561218
  H      -1.319143     -9.261127      8.495810
  H      -4.629647    -10.758454      7.898631
  H      -2.898549    -11.091865      8.235927
  H      -5.317615     -8.456363      7.118253
  H      -4.835260     -6.021982      7.151816
  N      -4.457209     -2.954229      5.343757
  N      -4.684157     -2.064803      6.157353
  H      -4.980807     -1.166638      5.724336
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655534-HiWW/orca E -7204.112171270734
  N      -3.791612     -3.545004      2.557541
  C      -3.414486     -4.384905      1.411126
  C      -2.803121     -5.688444      1.893747
  N      -3.586145     -6.227053      3.037654
  C      -4.870699     -6.849908      2.624573
  C      -5.836064     -6.752878      3.798730
  N      -5.771209     -5.385205      4.325274
  Mo     -4.062773     -4.410666      4.291041
  N      -2.469790     -5.140204      5.192039
  C      -1.815634     -6.359034      4.718666
  C      -2.791369     -7.156357      3.881236
  H      -1.489114     -6.978669      5.568232
  H      -0.905453     -6.104406      4.145548
  H      -3.489759     -7.680824      4.545442
  H      -2.281041     -7.907240      3.256037
  H      -6.851727     -7.003007      3.461711
  H      -5.573125     -7.476225      4.588245
  H      -5.266932     -6.271787      1.779564
  H      -4.709093     -7.890197      2.295782
  H      -2.672101     -3.874605      0.779053
  H      -4.299285     -4.574192      0.776337
  H      -1.786429     -5.489662      2.257831
  H      -2.742243     -6.430592      1.080198
  C      -4.498506     -1.795128      0.901187
  C      -3.930592     -2.096938      2.288078
  C      -2.602169     -1.340503      2.580838
  C      -1.387301     -1.919691      1.911134
  C      -0.615741     -2.884252      2.577372
  C       0.470683     -3.493395      1.954645
  C       0.825606     -3.146193      0.643752
  C       2.004755     -3.780199     -0.019605
  Cl      3.547076     -2.900867      0.400270
  C       0.074432     -2.165677     -0.017836
  C      -1.015458     -1.560346      0.607163
  C      -8.040949     -5.328189      5.326809
  C      -7.042687     -4.643383      4.390323
  C      -7.620566     -4.382495      2.974403
  C      -8.668541     -3.303228      2.988746
  C     -10.036050     -3.606101      3.011977
  C     -10.991252     -2.592299      3.077646
  C     -10.603168     -1.247513      3.119535
  C     -11.624591     -0.161626      3.211959
  Cl    -11.936656      0.295183      4.952475
  C      -9.235841     -0.939437      3.085161
  C      -8.284162     -1.953740      3.021367
  C      -0.280311     -4.620002      6.334229
  C      -1.796163     -4.429231      6.302551
  C      -2.482276     -4.789522      7.663421
  C      -2.790846     -6.252422      7.809946
  C      -1.825361     -7.181761      8.223994
  C      -2.092600     -8.551063      8.194319
  C      -3.339739     -9.025457      7.768034
  C      -3.603144    -10.489330      7.650452
  Cl     -3.379677    -11.037259      5.915491
  C      -4.330742     -8.096828      7.420344
  C      -4.057363     -6.732471      7.439283
  H      -5.448396     -2.324884      0.740956
  H      -4.696193     -0.717416      0.821052
  H      -3.808848     -2.068210      0.091701
  H      -4.658553     -1.716288      3.020357
  H      -2.743355     -0.288891      2.286395
  H      -2.448914     -1.357983      3.671087
  H      -0.879383     -3.156973      3.600979
  H       1.065580     -4.235703      2.492881
  H       1.932095     -3.744678     -1.111926
  H       2.159916     -4.813722      0.309403
  H       0.354191     -1.868787     -1.031001
  H      -1.583329     -0.793615      0.075852
  H      -8.942007     -4.706909      5.418874
  H      -8.346377     -6.312376      4.943771
  H      -7.604970     -5.458779      6.326290
  H      -6.805783     -3.660701      4.823685
  H      -6.782828     -4.072448      2.329481
  H      -8.039275     -5.313065      2.561372
  H     -10.356619     -4.649710      2.974562
  H     -12.053324     -2.846163      3.097165
  H     -11.295215      0.761578      2.722915
  H     -12.595399     -0.470293      2.809868
  H      -8.920596      0.106155      3.108717
  H      -7.221594     -1.697335      2.984508
  H       0.141456     -3.964348      7.107741
  H       0.179469     -4.343395      5.375175
  H       0.014651     -5.650463      6.572441
  H      -1.983110     -3.355247      6.149259
  H      -3.417827     -4.215859      7.725682
  H      -1.822175     -4.436628      8.470067
  H      -0.847352     -6.831567      8.560793
  H      -1.321657     -9.262954      8.497081
  H      -4.635118    -10.755421      7.903360
  H      -2.904487    -11.091335      8.240386
  H      -5.319803     -8.452782      7.121525
  H      -4.833890     -6.019233      7.154090
  N      -4.456666     -2.956799      5.345453
  N      -4.684436     -2.067608      6.158932
  H      -4.980781     -1.169323      5.725939
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655534-HiWW/orca E -7204.112172021141
  N      -3.791719     -3.546196      2.557176
  C      -3.413730     -4.386312      1.411136
  C      -2.802292     -5.689565      1.894362
  N      -3.585680     -6.228464      3.037805
  C      -4.870239     -6.851087      2.624469
  C      -5.835757     -6.753785      3.798560
  N      -5.770709     -5.386028      4.324908
  Mo     -4.062152     -4.411774      4.290764
  N      -2.468833     -5.140723      5.191748
  C      -1.815370     -6.360278      4.719234
  C      -2.791240     -7.157436      3.881860
  H      -1.489695     -6.979651      5.569318
  H      -0.904685     -6.106648      4.146454
  H      -3.489886     -7.681517      4.546167
  H      -2.280926     -7.908863      3.257285
  H      -6.851478     -7.004120      3.461898
  H      -5.572577     -7.477118      4.588041
  H      -5.266261     -6.272870      1.779421
  H      -4.708867     -7.891428      2.295757
  H      -2.670817     -3.876181      0.779514
  H      -4.297937     -4.575860      0.775642
  H      -1.785853     -5.490257      2.258947
  H      -2.740500     -6.431674      1.080812
  C      -4.498744     -1.797450      0.899651
  C      -3.931837     -2.098401      2.287101
  C      -2.604349     -1.340408      2.580508
  C      -1.388705     -1.918690      1.911450
  C      -0.616594     -2.882510      2.578139
  C       0.470540     -3.490876      1.955889
  C       0.825632     -3.143676      0.645050
  C       2.005347     -3.777112     -0.017853
  Cl      3.547123     -2.896789      0.402211
  C       0.074002     -2.163721     -0.016952
  C      -1.016556     -1.559079      0.607602
  C      -8.039299     -5.327511      5.328528
  C      -7.042049     -4.644069      4.389939
  C      -7.622295     -4.385544      2.974462
  C      -8.668929     -3.304820      2.989164
  C     -10.036748     -3.606372      3.013225
  C     -10.990996     -2.591675      3.079219
  C     -10.601615     -1.247237      3.120527
  C     -11.621931     -0.160334      3.213434
  Cl    -11.934414      0.295061      4.954263
  C      -9.234010     -0.940464      3.085170
  C      -8.283253     -1.955658      3.021132
  C      -0.279127     -4.620669      6.333549
  C      -1.794889     -4.429294      6.301696
  C      -2.481036     -4.788716      7.663010
  C      -2.790927     -6.251382      7.809385
  C      -1.826192     -7.181549      8.223235
  C      -2.094527     -8.550676      8.193205
  C      -3.341970     -9.023984      7.766734
  C      -3.606537    -10.487541      7.648906
  Cl     -3.383184    -11.035492      5.913724
  C      -4.332300     -8.094531      7.419229
  C      -4.057900     -6.730364      7.438563
  H      -5.448193     -2.327749      0.738422
  H      -4.696960     -0.719863      0.818995
  H      -3.808045     -2.070357      0.090976
  H      -4.660741     -1.718167      3.018669
  H      -2.746383     -0.289037      2.285635
  H      -2.451742     -1.357332      3.670873
  H      -0.880326     -3.155144      3.601749
  H       1.065925     -4.232471      2.494613
  H       1.932996     -3.741866     -1.110208
  H       2.161041     -4.810470      0.311435
  H       0.354005     -1.866734     -1.030035
  H      -1.584654     -0.792682      0.076024
  H      -8.940681     -4.706556      5.419863
  H      -8.344308     -6.312640      4.947500
  H      -7.602613     -5.455917      6.327980
  H      -6.804820     -3.660643      4.821364
  H      -6.785669     -4.078403      2.326719
  H      -8.043674     -5.316236      2.564447
  H     -10.358257     -4.649717      2.976114
  H     -12.053304     -2.844556      3.099492
  H     -11.291256      0.762971      2.725448
  H     -12.592876     -0.467530      2.810514
  H      -8.917800      0.104868      3.108080
  H      -7.220508     -1.700107      2.983451
  H       0.142906     -3.964768      7.106712
  H       0.180584     -4.344661      5.374247
  H       0.015392     -5.651129      6.572343
  H      -1.981408     -3.355320      6.147633
  H      -3.415864     -4.213938      7.725914
  H      -1.820179     -4.436617      8.469395
  H      -0.847805     -6.832161      8.559812
  H      -1.324049     -9.263244      8.495615
  H      -4.638740    -10.752992      7.901537
  H      -2.908399    -11.090350      8.238643
  H      -5.321498     -8.449701      7.119927
  H      -4.834001     -6.016561      7.153669
  N      -4.456242     -2.957525      5.344333
  N      -4.684694     -2.067765      6.156860
  H      -4.981696     -1.170151      5.722807
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655534-HiWW/orca E -7204.112172844987
  N      -3.793008     -3.546310      2.558225
  C      -3.415519     -4.386232      1.411828
  C      -2.803511     -5.689462      1.894469
  N      -3.585971     -6.228901      3.038280
  C      -4.870847     -6.851447      2.625788
  C      -5.835528     -6.754155      3.800622
  N      -5.770334     -5.386201      4.326513
  Mo     -4.061594     -4.412299      4.291812
  N      -2.467480     -5.141298      5.191377
  C      -1.814378     -6.360843      4.718281
  C      -2.790822     -7.157906      3.881548
  H      -1.488289     -6.980214      5.568220
  H      -0.903861     -6.107462      4.145121
  H      -3.488959     -7.682255      4.546199
  H      -2.280775     -7.909239      3.256626
  H      -6.851481     -7.004912      3.465021
  H      -5.571304     -7.477194      4.590029
  H      -5.267594     -6.273093      1.781165
  H      -4.709821     -7.891723      2.296733
  H      -2.672926     -3.876051      0.779860
  H      -4.299953     -4.575798      0.776673
  H      -1.786858     -5.489883      2.258346
  H      -2.741946     -6.431288      1.080635
  C      -4.500933     -1.797450      0.901224
  C      -3.933553     -2.098502      2.288439
  C      -2.606212     -1.340177      2.581688
  C      -1.390473     -1.918131      1.912525
  C      -0.618005     -2.881721      2.579150
  C       0.469427     -3.489547      1.956893
  C       0.824500     -3.142033      0.646119
  C       2.004591     -3.774865     -0.016696
  Cl      3.546006     -2.894098      0.403829
  C       0.072454     -2.162349     -0.015861
  C      -1.018410     -1.558230      0.608722
  C      -8.038430     -5.325455      5.330967
  C      -7.041420     -4.643826      4.390732
  C      -7.622620     -4.387813      2.975147
  C      -8.668375     -3.306167      2.988549
  C     -10.036408     -3.606901      3.012264
  C     -10.990148     -2.591615      3.076844
  C     -10.599999     -1.247356      3.116990
  C     -11.619697     -0.159745      3.208470
  Cl    -11.933577      0.296428      4.948865
  C      -9.232196     -0.941409      3.081881
  C      -8.281945     -1.957184      3.019291
  C      -0.277029     -4.621463      6.331750
  C      -1.792786     -4.430017      6.300942
  C      -2.478011     -4.789482      7.662882
  C      -2.789018     -6.251943      7.809000
  C      -1.824634     -7.183178      8.221269
  C      -2.094365     -8.552066      8.191137
  C      -3.342844     -9.024019      7.766216
  C      -3.608935    -10.487235      7.648328
  Cl     -3.388652    -11.035131      5.912629
  C      -4.332726     -8.093485      7.420302
  C      -4.056968     -6.729589      7.439667
  H      -5.450454     -2.327674      0.740145
  H      -4.699154     -0.719850      0.820684
  H      -3.810397     -2.070329      0.092386
  H      -4.662315     -1.718495      3.020286
  H      -2.748613     -0.288830      2.286895
  H      -2.453563     -1.357016      3.672051
  H      -0.881642     -3.154633      3.602711
  H       1.065178     -4.230871      2.495604
  H       1.932443     -3.739402     -1.109061
  H       2.160550     -4.808248      0.312398
  H       0.352384     -1.865168     -1.028910
  H      -1.586814     -0.792020      0.077194
  H      -8.940085     -4.704639      5.420716
  H      -8.342986     -6.311614      4.952225
  H      -7.601774     -5.451279      6.330763
  H      -6.803954     -3.659655      4.820297
  H      -6.786351     -4.083088      2.325801
  H      -8.045487     -5.318934      2.567661
  H     -10.358435     -4.650120      2.975990
  H     -12.052609     -2.843887      3.096941
  H     -11.287911      0.763148      2.720456
  H     -12.590452     -0.466432      2.804694
  H      -8.915456      0.103790      3.103777
  H      -7.219068     -1.702168      2.981696
  H       0.145542     -3.965595      7.104651
  H       0.181975     -4.345361      5.372115
  H       0.017643     -5.651946      6.570264
  H      -1.979432     -3.356030      6.147224
  H      -3.412297     -4.213923      7.726818
  H      -1.816241     -4.438161      8.468845
  H      -0.845426     -6.834840      8.556549
  H      -1.324132     -9.265481      8.492192
  H      -4.641025    -10.751827      7.902320
  H      -2.910489    -11.090893      8.236829
  H      -5.322602     -8.447586      7.121964
  H      -4.832786     -6.014980      7.156043
  N      -4.455029     -2.958308      5.345781
  N      -4.683196     -2.068819      6.158688
  H      -4.981391     -1.171503      5.724728
