79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668073-HjZ7/orca E -8051.399857136414
  N      -2.664116     -3.918202      2.773829
  C      -2.195767     -4.670065      1.626386
  C      -2.286690     -6.135896      2.019272
  N      -3.541839     -6.319010      2.783798
  C      -4.637733     -6.677950      1.858328
  C      -5.943118     -6.503252      2.626397
  N      -5.703469     -5.362598      3.473489
  Mo     -4.106702     -4.449932      3.955179
  N      -3.095442     -5.499150      5.174675
  C      -2.586208     -6.848160      4.944662
  C      -3.354288     -7.412535      3.763808
  H      -2.723088     -7.487104      5.821644
  H      -1.504408     -6.778486      4.756261
  H      -4.326763     -7.761219      4.121740
  H      -2.824000     -8.251007      3.301415
  H      -6.783700     -6.353141      1.942101
  H      -6.188823     -7.376636      3.248837
  H      -4.624163     -5.980190      1.015528
  H      -4.514550     -7.701590      1.491274
  H      -1.170442     -4.401703      1.355300
  H      -2.842621     -4.439706      0.765436
  H      -1.434400     -6.388595      2.655609
  H      -2.272959     -6.786183      1.140058
  C      -2.182447     -2.613826      2.886378
  C      -0.831464     -2.370417      3.094928
  C      -0.342260     -1.065028      3.145481
  C       1.044059     -0.764496      3.553148
  O       1.672232      0.205660      3.179440
  C       1.602517     -1.711596      4.592273
  O       0.961184     -2.527748      5.206707
  Cl      3.289272     -1.445390      4.915143
  C      -1.192787      0.011950      2.843194
  C      -2.529757     -0.199411      2.624189
  C      -3.063139     -1.501707      2.700240
  C      -4.451280     -1.772669      2.628441
  O      -4.986458     -2.853055      2.924909
  F      -5.287812     -0.754938      2.347233
  C      -6.745660     -4.601530      3.977228
  C      -6.855185     -4.547119      5.370075
  C      -7.848961     -3.791062      5.997034
  C      -7.962593     -3.699340      7.464848
  O      -9.007126     -3.431333      8.037662
  C      -6.691772     -3.883998      8.243923
  O      -5.564423     -3.863537      7.790479
  Cl     -6.960680     -4.059004      9.944483
  C      -8.799888     -3.131514      5.202635
  C      -8.706553     -3.173781      3.829452
  C      -7.671079     -3.867156      3.184788
  C      -7.581106     -3.696253      1.738621
  O      -8.356470     -3.192526      0.996036
  F      -6.391053     -4.156571      1.213570
  C      -2.610438     -4.989100      6.394944
  C      -1.629115     -4.007868      6.364778
  C      -1.133377     -3.455159      7.545651
  C      -0.262466     -2.256682      7.522351
  O       0.653298     -2.041192      8.288210
  C      -0.729689     -1.220339      6.533385
  O      -1.726069     -1.282154      5.848952
  Cl      0.258070      0.215494      6.526929
  C      -1.536062     -3.976179      8.777835
  C      -2.504077     -4.956912      8.825296
  C      -3.084451     -5.443429      7.648946
  C      -4.254483     -6.308415      7.687039
  O      -4.925220     -6.684635      6.773765
  F      -4.616343     -6.669336      8.943614
  H      -0.158895     -3.206384      3.214351
  H      -0.777004      1.007053      2.825128
  H      -3.194802      0.627260      2.428611
  H      -6.223710     -5.214810      5.945514
  H      -9.593202     -2.586924      5.690122
  H      -9.421206     -2.647183      3.214926
  H      -1.219326     -3.688929      5.416039
  H      -1.107663     -3.577221      9.683606
  H      -2.845922     -5.334145      9.776565
  N      -5.157770     -3.627933      5.615442
  N      -5.841580     -3.093153      6.695583
  H      -6.490624     -3.778953      7.056271
  H      -5.182836     -2.839301      7.418973
  H      -6.349811     -2.271321      6.398984
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668073-HjZ7/orca E -8051.506816367957
  N      -2.654997     -3.915567      2.753939
  C      -2.196026     -4.668766      1.600761
  C      -2.285110     -6.133113      1.993497
  N      -3.536875     -6.318290      2.767064
  C      -4.639684     -6.676046      1.845609
  C      -5.941185     -6.504814      2.619317
  N      -5.704084     -5.364158      3.470418
  Mo     -4.097614     -4.449814      3.948880
  N      -3.075832     -5.503367      5.169185
  C      -2.563811     -6.852216      4.926889
  C      -3.339964     -7.413519      3.747049
  H      -2.696949     -7.496844      5.801797
  H      -1.481572     -6.781384      4.733827
  H      -4.310532     -7.764059      4.110190
  H      -2.811181     -8.250936      3.277761
  H      -6.784610     -6.353916      1.937567
  H      -6.183293     -7.380875      3.241017
  H      -4.630465     -5.975783      1.003843
  H      -4.516379     -7.699936      1.475073
  H      -1.170581     -4.401962      1.323141
  H      -2.847976     -4.436897      0.742595
  H      -1.428571     -6.386738      2.625026
  H      -2.277678     -6.784413      1.113095
  C      -2.168546     -2.616238      2.864594
  C      -0.810796     -2.397855      3.051885
  C      -0.296646     -1.104565      3.106270
  C       1.108646     -0.848803      3.487244
  O       1.753513      0.113826      3.116325
  C       1.672929     -1.841356      4.490526
  O       1.025102     -2.662294      5.097016
  Cl      3.377725     -1.631313      4.772372
  C      -1.136694     -0.008285      2.833793
  C      -2.485478     -0.198153      2.633622
  C      -3.038505     -1.494599      2.701156
  C      -4.436068     -1.754850      2.641901
  O      -4.980610     -2.835524      2.930640
  F      -5.262826     -0.726933      2.375491
  C      -6.753252     -4.606553      3.978517
  C      -6.858495     -4.554196      5.375924
  C      -7.857962     -3.796815      6.012806
  C      -7.958954     -3.697610      7.494971
  O      -9.003365     -3.425317      8.076324
  C      -6.670448     -3.878720      8.283062
  O      -5.508844     -3.872044      7.829791
  Cl     -6.932379     -4.034245      9.985143
  C      -8.814420     -3.139061      5.219843
  C      -8.724571     -3.183409      3.845314
  C      -7.685685     -3.875824      3.192488
  C      -7.614428     -3.698589      1.742159
  O      -8.408670     -3.192804      1.013886
  F      -6.431568     -4.154154      1.190161
  C      -2.603319     -4.975461      6.393151
  C      -1.658270     -3.950264      6.385992
  C      -1.207186     -3.388296      7.586295
  C      -0.396550     -2.144028      7.613878
  O       0.488624     -1.910118      8.410246
  C      -0.892823     -1.084151      6.647858
  O      -1.869018     -1.163406      5.939487
  Cl      0.026091      0.400695      6.728000
  C      -1.603207     -3.942139      8.807026
  C      -2.529117     -4.964695      8.830418
  C      -3.074820     -5.461347      7.641137
  C      -4.210409     -6.378610      7.669963
  O      -4.864861     -6.785544      6.752592
  F      -4.557249     -6.757198      8.928870
  H      -0.150937     -3.249404      3.150770
  H      -0.704689      0.983082      2.818871
  H      -3.142116      0.642931      2.456777
  H      -6.224788     -5.223683      5.949187
  H      -9.608992     -2.593237      5.710136
  H      -9.444693     -2.657761      3.231837
  H      -1.248457     -3.597036      5.446194
  H      -1.205868     -3.533189      9.726017
  H      -2.868102     -5.367430      9.775185
  N      -5.126596     -3.623241      5.605971
  N      -5.794138     -3.079342      6.677907
  H      -6.463192     -3.780027      7.056922
  H      -5.110712     -2.812190      7.428118
  H      -6.309090     -2.242771      6.369805
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668073-HjZ7/orca E -8051.595080343312
  N      -2.651099     -3.912755      2.748769
  C      -2.190664     -4.672410      1.596456
  C      -2.283600     -6.136452      1.990531
  N      -3.540885     -6.324100      2.763124
  C      -4.644261     -6.682727      1.838968
  C      -5.946995     -6.512759      2.608681
  N      -5.719036     -5.369542      3.462055
  Mo     -4.104633     -4.451749      3.945421
  N      -3.077603     -5.513083      5.177372
  C      -2.570264     -6.864190      4.926371
  C      -3.345467     -7.421045      3.745580
  H      -2.705040     -7.511455      5.800328
  H      -1.486925     -6.797115      4.731296
  H      -4.318098     -7.770827      4.105763
  H      -2.816028     -8.259141      3.275067
  H      -6.788505     -6.362830      1.923237
  H      -6.189779     -7.389750      3.230399
  H      -4.633338     -5.982264      0.996401
  H      -4.518205     -7.707847      1.468623
  H      -1.163055     -4.406696      1.320335
  H      -2.840639     -4.442672      0.734858
  H      -1.428856     -6.390582      2.625538
  H      -2.274862     -6.789883      1.109874
  C      -2.169348     -2.606857      2.865637
  C      -0.811604     -2.379773      3.065305
  C      -0.304825     -1.080724      3.126537
  C       1.096641     -0.813469      3.524197
  O       1.736851      0.154201      3.156462
  C       1.664870     -1.796866      4.546344
  O       1.016119     -2.616671      5.153536
  Cl      3.367283     -1.567085      4.845170
  C      -1.147841      0.012662      2.846736
  C      -2.496185     -0.185950      2.636140
  C      -3.041823     -1.486035      2.699342
  C      -4.442278     -1.748341      2.633189
  O      -4.987851     -2.827351      2.919631
  F      -5.263377     -0.719952      2.361489
  C      -6.777904     -4.614512      3.964470
  C      -6.886933     -4.559518      5.364153
  C      -7.893919     -3.798756      6.001432
  C      -7.988569     -3.687261      7.494706
  O      -9.033745     -3.407581      8.078306
  C      -6.688825     -3.862593      8.300417
  O      -5.492925     -3.874771      7.861776
  Cl     -6.953504     -3.991107     10.002562
  C      -8.851621     -3.145263      5.203089
  C      -8.757385     -3.196458      3.828160
  C      -7.711070     -3.890393      3.176741
  C      -7.646953     -3.712231      1.722985
  O      -8.453328     -3.206829      1.000938
  F      -6.466266     -4.164704      1.157260
  C      -2.599043     -4.990860      6.403459
  C      -1.643253     -3.973649      6.385055
  C      -1.172756     -3.412373      7.579127
  C      -0.341638     -2.179530      7.590910
  O       0.555578     -1.959146      8.377714
  C      -0.821742     -1.107330      6.617221
  O      -1.801650     -1.174053      5.918988
  Cl      0.139815      0.356400      6.676351
  C      -1.563310     -3.956191      8.807673
  C      -2.501105     -4.971976      8.843631
  C      -3.064159     -5.471213      7.660449
  C      -4.208339     -6.384079      7.718561
  O      -4.886977     -6.801120      6.818702
  F      -4.529489     -6.744996      8.992799
  H      -0.147846     -3.230094      3.169759
  H      -0.721033      1.009299      2.837424
  H      -3.158067      0.653741      2.456238
  H      -6.254203     -5.228335      5.941546
  H      -9.649769     -2.596215      5.689896
  H      -9.478619     -2.673602      3.209391
  H      -1.236124     -3.627577      5.438879
  H      -1.151084     -3.547329      9.723494
  H      -2.834624     -5.368693      9.795587
  N      -5.120131     -3.615473      5.584668
  N      -5.777521     -3.061223      6.639953
  H      -6.466111     -3.773466      7.035229
  H      -5.078114     -2.779213      7.422100
  H      -6.295288     -2.213195      6.312816
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668073-HjZ7/orca E -8051.670465195361
  N      -2.643132     -3.908721      2.737707
  C      -2.187600     -4.673654      1.584391
  C      -2.282104     -6.136514      1.980113
  N      -3.540279     -6.325795      2.756599
  C      -4.647490     -6.684261      1.833944
  C      -5.948960     -6.515512      2.604309
  N      -5.728203     -5.370485      3.460068
  Mo     -4.103368     -4.450783      3.943157
  N      -3.067831     -5.519366      5.183532
  C      -2.562541     -6.870587      4.921292
  C      -3.341025     -7.423377      3.740925
  H      -2.697068     -7.521660      5.793685
  H      -1.478624     -6.805924      4.722894
  H      -4.314062     -7.772917      4.101779
  H      -2.812492     -8.261529      3.266979
  H      -6.790673     -6.365962      1.918140
  H      -6.190405     -7.393684      3.226153
  H      -4.637503     -5.983131      0.991101
  H      -4.520191     -7.710094      1.462730
  H      -1.158980     -4.409871      1.305547
  H      -2.838885     -4.444902      0.722525
  H      -1.426640     -6.391304      2.614837
  H      -2.276152     -6.792139      1.099641
  C      -2.162289     -2.602762      2.856746
  C      -0.801633     -2.380851      3.051270
  C      -0.290149     -1.084119      3.118591
  C       1.117294     -0.832476      3.510501
  O       1.763296      0.132532      3.150214
  C       1.687773     -1.839254      4.519957
  O       1.032234     -2.660996      5.115816
  Cl      3.396814     -1.632226      4.808690
  C      -1.129795      0.016042      2.852813
  C      -2.481968     -0.178453      2.646837
  C      -3.030877     -1.477712      2.701695
  C      -4.437300     -1.734109      2.637522
  O      -4.988381     -2.809563      2.917828
  F      -5.248230     -0.699287      2.369740
  C      -6.794813     -4.619124      3.960436
  C      -6.900983     -4.562412      5.360585
  C      -7.908377     -3.799266      6.000815
  C      -7.987678     -3.674803      7.500633
  O      -9.027282     -3.387489      8.090095
  C      -6.677836     -3.842434      8.318848
  O      -5.459441     -3.875323      7.900180
  Cl     -6.940706     -3.942201     10.021601
  C      -8.871281     -3.149351      5.203595
  C      -8.780319     -3.206644      3.828535
  C      -7.730907     -3.901478      3.174940
  C      -7.677099     -3.723686      1.718906
  O      -8.494063     -3.219886      1.004766
  F      -6.500010     -4.174612      1.140403
  C      -2.593158     -4.995646      6.411859
  C      -1.653089     -3.961201      6.399819
  C      -1.195859     -3.396915      7.598752
  C      -0.388804     -2.147113      7.620966
  O       0.501331     -1.917518      8.412542
  C      -0.885652     -1.065188      6.652823
  O      -1.860633     -1.143163      5.953519
  Cl      0.056966      0.415536      6.732694
  C      -1.577881     -3.953105      8.825315
  C      -2.498679     -4.987157      8.854249
  C      -3.051948     -5.490408      7.666728
  C      -4.181095     -6.426949      7.725365
  O      -4.854951     -6.858084      6.827106
  F      -4.488712     -6.795289      9.003299
  H      -0.140642     -3.236314      3.147469
  H      -0.699594      1.013343      2.849400
  H      -3.143182      0.666173      2.476466
  H      -6.266768     -5.230420      5.939163
  H      -9.669223     -2.596951      5.691331
  H      -9.504640     -2.686156      3.208413
  H      -1.248849     -3.599408      5.455832
  H      -1.174604     -3.540009      9.745623
  H      -2.827305     -5.394829      9.805092
  N      -5.094333     -3.606629      5.562958
  N      -5.740146     -3.042349      6.603241
  H      -6.440980     -3.761235      7.014770
  H      -5.033336     -2.747795      7.413120
  H      -6.256772     -2.188662      6.256853
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668073-HjZ7/orca E -8051.735596795523
  N      -2.638208     -3.903508      2.730942
  C      -2.185054     -4.673701      1.578096
  C      -2.281421     -6.135963      1.974523
  N      -3.541502     -6.328056      2.752256
  C      -4.650668     -6.686676      1.830066
  C      -5.951519     -6.519580      2.599899
  N      -5.739684     -5.372656      3.457949
  Mo     -4.106035     -4.450607      3.942138
  N      -3.063811     -5.525740      5.190455
  C      -2.561089     -6.877050      4.918503
  C      -3.340618     -7.426144      3.738187
  H      -2.695768     -7.531138      5.789418
  H      -1.476711     -6.815247      4.717261
  H      -4.314662     -7.775332      4.097923
  H      -2.812397     -8.264317      3.261919
  H      -6.792805     -6.370940      1.912359
  H      -6.191706     -7.398888      3.221663
  H      -4.640844     -5.985088      0.986925
  H      -4.521367     -7.712983      1.458236
  H      -1.155292     -4.411233      1.298368
  H      -2.836151     -4.446160      0.715042
  H      -1.426504     -6.391366      2.610484
  H      -2.276194     -6.793290      1.094175
  C      -2.160344     -2.596935      2.852175
  C      -0.797931     -2.375103      3.048596
  C      -0.286774     -1.078446      3.121954
  C       1.122643     -0.831076      3.517333
  O       1.769802      0.132799      3.161431
  C       1.696317     -1.844739      4.529464
  O       1.037895     -2.664620      5.122359
  Cl      3.407566     -1.640024      4.816792
  C      -1.124830      0.024511      2.860981
  C      -2.478336     -0.170289      2.653960
  C      -3.026814     -1.469647      2.702688
  C      -4.437826     -1.722198      2.637552
  O      -4.993244     -2.793962      2.913283
  F      -5.239636     -0.682605      2.368672
  C      -6.815834     -4.626710      3.954378
  C      -6.919851     -4.568647      5.353687
  C      -7.926596     -3.804965      5.996002
  C      -7.991050     -3.667077      7.500268
  O      -9.025217     -3.373238      8.094547
  C      -6.672860     -3.824237      8.331367
  O      -5.438532     -3.875851      7.937669
  Cl     -6.937615     -3.896671     10.035002
  C      -8.895475     -3.159528      5.200317
  C      -8.807934     -3.222380      3.825342
  C      -7.755177     -3.916224      3.170044
  C      -7.709859     -3.738854      1.712225
  O      -8.535355     -3.238122      1.004712
  F      -6.534874     -4.186700      1.124229
  C      -2.589828     -5.001819      6.419364
  C      -1.653157     -3.963023      6.407235
  C      -1.196196     -3.398373      7.607035
  C      -0.390776     -2.146661      7.631659
  O       0.499454     -1.919937      8.423790
  C      -0.884946     -1.053611      6.663064
  O      -1.858231     -1.128616      5.963552
  Cl      0.069974      0.423980      6.748623
  C      -1.574572     -3.956390      8.834533
  C      -2.492146     -4.994891      8.862986
  C      -3.044954     -5.499921      7.675069
  C      -4.171048     -6.443863      7.740715
  O      -4.847979     -6.882015      6.847953
  F      -4.467393     -6.810279      9.023828
  H      -0.137876     -3.232840      3.142662
  H      -0.694652      1.023405      2.863140
  H      -3.140317      0.676506      2.488147
  H      -6.283421     -5.234873      5.933383
  H      -9.693296     -2.604875      5.689030
  H      -9.535494     -2.704938      3.204212
  H      -1.249757     -3.597399      5.462880
  H      -1.171413     -3.542135      9.756195
  H      -2.818644     -5.404879      9.814931
  N      -5.070686     -3.600222      5.535369
  N      -5.709818     -3.025288      6.563023
  H      -6.418362     -3.748317      6.988760
  H      -5.004268     -2.719240      7.398195
  H      -6.223198     -2.169842      6.196225
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668073-HjZ7/orca E -8051.792404947720
  N      -2.633183     -3.897987      2.725730
  C      -2.182821     -4.673224      1.573579
  C      -2.280581     -6.134842      1.970370
  N      -3.541828     -6.329539      2.749270
  C      -4.653048     -6.687884      1.828183
  C      -5.952975     -6.521947      2.598003
  N      -5.749627     -5.373224      3.458083
  Mo     -4.107482     -4.449689      3.942666
  N      -3.059419     -5.531197      5.197452
  C      -2.558617     -6.881756      4.916410
  C      -3.339158     -7.427639      3.736532
  H      -2.693478     -7.538553      5.785945
  H      -1.473928     -6.822736      4.712647
  H      -4.314097     -7.776363      4.095258
  H      -2.811536     -8.265864      3.258187
  H      -6.794021     -6.374099      1.909550
  H      -6.191876     -7.402186      3.219730
  H      -4.643442     -5.985933      0.984784
  H      -4.522232     -7.714467      1.455681
  H      -1.152182     -4.412108      1.292801
  H      -2.833811     -4.446621      0.709727
  H      -1.426230     -6.390959      2.607353
  H      -2.276149     -6.793666      1.090301
  C      -2.157448     -2.591508      2.847979
  C      -0.793122     -2.370284      3.044294
  C      -0.281994     -1.074294      3.123252
  C       1.129783     -0.833017      3.519483
  O       1.779351      0.129491      3.168665
  C       1.704776     -1.857434      4.529588
  O       1.042156     -2.676562      5.117016
  Cl      3.418910     -1.660299      4.813416
  C      -1.118084      0.031926      2.869359
  C      -2.472575     -0.162283      2.662901
  C      -3.021278     -1.461434      2.705120
  C      -4.436350     -1.708781      2.639568
  O      -4.997062     -2.776293      2.910331
  F      -5.228524     -0.663629      2.369420
  C      -6.835470     -4.633389      3.950417
  C      -6.936167     -4.574064      5.347939
  C      -7.939489     -3.810178      5.992420
  C      -7.987987     -3.657620      7.498750
  O      -9.016429     -3.357196      8.097511
  C      -6.662800     -3.802615      8.340360
  O      -5.419395     -3.871512      7.973339
  Cl     -6.931689     -3.848569     10.045422
  C      -8.915168     -3.169154      5.199869
  C      -8.833037     -3.237525      3.824953
  C      -7.778432     -3.929899      3.167388
  C      -7.740941     -3.753733      1.708182
  O      -8.573274     -3.256636      1.006200
  F      -6.567565     -4.199179      1.113470
  C      -2.587269     -5.008310      6.427072
  C      -1.657169     -3.963094      6.416485
  C      -1.202991     -3.398239      7.617458
  C      -0.404288     -2.142168      7.644628
  O       0.485476     -1.913843      8.436574
  C      -0.902970     -1.042265      6.676652
  O      -1.875602     -1.119707      5.978279
  Cl      0.055321      0.437274      6.766016
  C      -1.576370     -3.960672      8.844938
  C      -2.487522     -5.005949      8.871238
  C      -3.037869     -5.512289      7.682115
  C      -4.158082     -6.466196      7.750311
  O      -4.834218     -6.910489      6.860342
  F      -4.445151     -6.835430      9.036217
  H      -0.134164     -3.230216      3.135261
  H      -0.687549      1.031699      2.877080
  H      -3.134747      0.686772      2.502912
  H      -6.296695     -5.237942      5.928171
  H      -9.711604     -2.612174      5.690490
  H      -9.564134     -2.723094      3.203928
  H      -1.255774     -3.591125      5.472633
  H      -1.175288     -3.545191      9.768195
  H      -2.811219     -5.420108      9.823213
  N      -5.040756     -3.594778      5.502933
  N      -5.676636     -3.006895      6.521107
  H      -6.388698     -3.730302      6.959821
  H      -4.979447     -2.690924      7.376314
  H      -6.184315     -2.153747      6.134137
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668073-HjZ7/orca E -8051.842144405028
  N      -2.629386     -3.892140      2.722633
  C      -2.181257     -4.672026      1.571489
  C      -2.280086     -6.133228      1.967941
  N      -3.542268     -6.330989      2.747224
  C      -4.655175     -6.688784      1.827328
  C      -5.954093     -6.523983      2.597285
  N      -5.759215     -5.373542      3.459348
  Mo     -4.109354     -4.448941      3.944238
  N      -3.056594     -5.536305      5.204172
  C      -2.557341     -6.885741      4.914900
  C      -3.338310     -7.428936      3.735480
  H      -2.692365     -7.544907      5.783083
  H      -1.472468     -6.829346      4.709000
  H      -4.314195     -7.777202      4.092825
  H      -2.811276     -8.267206      3.255453
  H      -6.794959     -6.377019      1.908156
  H      -6.191612     -7.405092      3.218882
  H      -4.645696     -5.986481      0.983767
  H      -4.522977     -7.715423      1.454021
  H      -1.149863     -4.412075      1.290138
  H      -2.831739     -4.446084      0.706802
  H      -1.426630     -6.390154      2.606194
  H      -2.275798     -6.793105      1.088061
  C      -2.155316     -2.585768      2.845056
  C      -0.789606     -2.364749      3.042223
  C      -0.278696     -1.069241      3.126519
  C       1.134512     -0.831882      3.524818
  O       1.786017      0.129970      3.177818
  C       1.710234     -1.863210      4.535356
  O       1.044543     -2.681075      5.120004
  Cl      3.426445     -1.669825      4.816855
  C      -1.112973      0.039551      2.877948
  C      -2.467824     -0.154335      2.671261
  C      -3.016636     -1.453331      2.707607
  C      -4.434966     -1.695348      2.641170
  O      -5.001601     -2.758685      2.907302
  F      -5.217862     -0.644648      2.368155
  C      -6.855408     -4.640870      3.947324
  C      -6.952574     -4.580639      5.342846
  C      -7.950950     -3.817289      5.989740
  C      -7.983014     -3.649695      7.496490
  O      -9.006742     -3.343572      8.099313
  C      -6.651663     -3.781193      8.345370
  O      -5.403862     -3.864691      8.004213
  Cl     -6.927381     -3.802675     10.052499
  C      -8.933812     -3.180936      5.201380
  C      -8.858136     -3.254458      3.826130
  C      -7.802612     -3.944236      3.165587
  C      -7.772553     -3.769059      1.705224
  O      -8.610861     -3.275909      1.008162
  F      -6.600216     -4.211468      1.105523
  C      -2.586058     -5.014704      6.434209
  C      -1.660428     -3.965432      6.424407
  C      -1.207097     -3.400974      7.625917
  C      -0.410986     -2.143388      7.654174
  O       0.479580     -1.915091      8.444916
  C      -0.911335     -1.037764      6.685728
  O      -1.884328     -1.115488      5.989038
  Cl      0.054813      0.440222      6.774786
  C      -1.576878     -3.966099      8.853577
  C      -2.484134     -5.015407      8.878507
  C      -3.033198     -5.522409      7.688728
  C      -4.149872     -6.482615      7.758872
  O      -4.825810     -6.930549      6.871074
  F      -4.430070     -6.853801      9.046782
  H      -0.131832     -3.226397      3.131415
  H      -0.682452      1.039969      2.890962
  H      -3.130029      0.696460      2.516172
  H      -6.309266     -5.241565      5.923190
  H      -9.728276     -2.621994      5.694481
  H      -9.593133     -2.743078      3.206116
  H      -1.260546     -3.589467      5.480830
  H      -1.176759     -3.550099      9.777837
  H      -2.806075     -5.432016      9.830569
  N      -5.007533     -3.591696      5.465694
  N      -5.643321     -2.989377      6.476885
  H      -6.355569     -3.710197      6.926670
  H      -4.960037     -2.664974      7.346211
  H      -6.143950     -2.141652      6.071308
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668073-HjZ7/orca E -8051.885580588922
  N      -2.626131     -3.886099      2.721295
  C      -2.179916     -4.670257      1.571270
  C      -2.279467     -6.131249      1.966737
  N      -3.542242     -6.332385      2.745885
  C      -4.656813     -6.689177      1.827444
  C      -5.954585     -6.525280      2.597925
  N      -5.767843     -5.373187      3.461945
  Mo     -4.110818     -4.448209      3.946709
  N      -3.054457     -5.541131      5.210394
  C      -2.556223     -6.888989      4.913659
  C      -3.337265     -7.430052      3.734769
  H      -2.691347     -7.550269      5.780568
  H      -1.471266     -6.834890      4.706072
  H      -4.314057     -7.777889      4.090593
  H      -2.810882     -8.268402      3.253380
  H      -6.795453     -6.379209      1.908482
  H      -6.190646     -7.407184      3.219334
  H      -4.647444     -5.986504      0.983817
  H      -4.523631     -7.715691      1.453121
  H      -1.147878     -4.411396      1.289638
  H      -2.829611     -4.444618      0.705782
  H      -1.427100     -6.389114      2.606344
  H      -2.274837     -6.791731      1.086908
  C      -2.152857     -2.579835      2.842947
  C      -0.786155     -2.359111      3.041017
  C      -0.275204     -1.064132      3.130338
  C       1.138812     -0.830102      3.530692
  O       1.792425      0.131401      3.187115
  C       1.714017     -1.867279      4.541406
  O       1.045414     -2.684019      5.123776
  Cl      3.432059     -1.677677      4.821006
  C      -1.107699      0.047005      2.886608
  C      -2.462549     -0.146345      2.679566
  C      -3.011740     -1.445214      2.710286
  C      -4.432544     -1.681508      2.642690
  O      -5.005956     -2.740653      2.904354
  F      -5.206432     -0.625142      2.365716
  C      -6.874720     -4.648510      3.945697
  C      -6.968589     -4.587416      5.339552
  C      -7.961078     -3.824798      5.989052
  C      -7.976637     -3.641769      7.494597
  O      -8.997037     -3.330604      8.100732
  C      -6.640399     -3.758810      8.347206
  O      -5.391720     -3.854401      8.030127
  Cl     -6.925816     -3.757314     10.056926
  C      -8.950957     -3.193500      5.205419
  C      -8.882278     -3.272116      3.829396
  C      -7.826757     -3.958454      3.165350
  C      -7.803695     -3.784164      1.704014
  O      -8.647271     -3.295113      1.011201
  F      -6.631904     -4.223145      1.100968
  C      -2.585622     -5.021386      6.440988
  C      -1.664433     -3.968444      6.431907
  C      -1.211462     -3.404660      7.633669
  C      -0.417409     -2.146121      7.661953
  O       0.474664     -1.917225      8.450527
  C      -0.920536     -1.037028      6.692780
  O      -1.894937     -1.115695      5.998873
  Cl      0.052802      0.439217      6.777965
  C      -1.577640     -3.972501      8.861384
  C      -2.481233     -5.025367      8.885097
  C      -3.029299     -5.532718      7.694813
  C      -4.142560     -6.498391      7.765645
  O      -4.817813     -6.948678      6.878956
  F      -4.417208     -6.872599      9.054524
  H      -0.129661     -3.222261      3.129114
  H      -0.677195      1.047738      2.904737
  H      -3.124501      0.705966      2.529080
  H      -6.320860     -5.244763      5.919901
  H      -9.743056     -2.632743      5.701129
  H      -9.621369     -2.763800      3.211031
  H      -1.266510     -3.588873      5.488586
  H      -1.178328     -3.556264      9.786356
  H      -2.801462     -5.444168      9.837076
  N      -4.971448     -3.589706      5.425829
  N      -5.609755     -2.971905      6.431077
  H      -6.319459     -3.687108      6.889778
  H      -4.944894     -2.640510      7.308174
  H      -6.102386     -2.131924      6.008604
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668073-HjZ7/orca E -8051.923065700054
  N      -2.623138     -3.879849      2.721246
  C      -2.178454     -4.667864      1.572339
  C      -2.278376     -6.128910      1.966052
  N      -3.541422     -6.333893      2.744583
  C      -4.657830     -6.689109      1.827938
  C      -5.954246     -6.525927      2.599569
  N      -5.775277     -5.372244      3.465621
  Mo     -4.111543     -4.447638      3.949523
  N      -3.052666     -5.545890      5.215532
  C      -2.554868     -6.891825      4.912058
  C      -3.335669     -7.431281      3.733684
  H      -2.689935     -7.555046      5.777726
  H      -1.469901     -6.839554      4.703249
  H      -4.313307     -7.778767      4.087907
  H      -2.809997     -8.269751      3.251189
  H      -6.795434     -6.380791      1.910321
  H      -6.188616     -7.408618      3.220727
  H      -4.648663     -5.985993      0.984372
  H      -4.524206     -7.715331      1.452277
  H      -1.145848     -4.410017      1.290736
  H      -2.827056     -4.442080      0.706044
  H      -1.427257     -6.387868      2.607070
  H      -2.272841     -6.789455      1.086010
  C      -2.149698     -2.573698      2.841158
  C      -0.782404     -2.353626      3.040433
  C      -0.270866     -1.059292      3.134536
  C       1.143371     -0.828035      3.537221
  O       1.799158      0.133265      3.196401
  C       1.716970     -1.869274      4.548561
  O       1.045812     -2.684607      5.129888
  Cl      3.436578     -1.683015      4.826851
  C      -1.101581      0.054032      2.894824
  C      -2.456204     -0.138400      2.687095
  C      -3.006255     -1.437127      2.712480
  C      -4.428818     -1.667387      2.643348
  O      -5.009905     -2.722307      2.900778
  F      -5.194009     -0.605331      2.361273
  C      -6.893234     -4.656602      3.945667
  C      -6.984710     -4.594795      5.338631
  C      -7.971421     -3.833197      5.991109
  C      -7.971304     -3.634817      7.494003
  O      -8.990143     -3.319718      8.102300
  C      -6.632172     -3.736478      8.347478
  O      -5.385121     -3.841308      8.052874
  Cl     -6.930815     -3.714090     10.060135
  C      -8.967888     -3.207545      5.212089
  C      -8.905987     -3.291083      3.834989
  C      -7.850901     -3.972900      3.166993
  C      -7.834472     -3.799064      1.704881
  O      -8.682989     -3.314263      1.015835
  F      -6.662655     -4.233653      1.099630
  C      -2.585563     -5.028144      6.446912
  C      -1.668382     -3.972102      6.438315
  C      -1.215106     -3.409118      7.640098
  C      -0.421839     -2.150464      7.667494
  O       0.472436     -1.921102      8.453222
  C      -0.927687     -1.039549      6.697287
  O      -1.904450     -1.118792      6.007051
  Cl      0.053379      0.433958      6.775412
  C      -1.578012     -3.979327      8.867810
  C      -2.478638     -5.034970      8.890658
  C      -3.026113     -5.542521      7.700123
  C      -4.136611     -6.512291      7.770971
  O      -4.811241     -6.963571      6.884625
  F      -4.407077     -6.889716      9.060087
  H      -0.127449     -3.218203      3.128275
  H      -0.670950      1.054780      2.917879
  H      -3.117546      0.715327      2.540741
  H      -6.331963     -5.247901      5.918978
  H      -9.757799     -2.645400      5.710104
  H      -9.649344     -2.785963      3.218677
  H      -1.272607     -3.589763      5.495109
  H      -1.179235     -3.563060      9.793218
  H      -2.797485     -5.455340      9.842542
  N      -4.934401     -3.587102      5.386605
  N      -5.578028     -2.953907      6.385917
  H      -6.282868     -3.661247      6.851038
  H      -4.935533     -2.617103      7.264717
  H      -6.062429     -2.122952      5.948275
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668073-HjZ7/orca E -8051.954866873405
  N      -2.619707     -3.873407      2.721830
  C      -2.176328     -4.664940      1.573953
  C      -2.276332     -6.126278      1.965173
  N      -3.539280     -6.335512      2.742784
  C      -4.658055     -6.688346      1.828493
  C      -5.952761     -6.525542      2.602187
  N      -5.781007     -5.370335      3.470360
  Mo     -4.110712     -4.447152      3.952104
  N      -3.050468     -5.550654      5.219028
  C      -2.552511     -6.894389      4.909582
  C      -3.332940     -7.432687      3.731730
  H      -2.687329     -7.559424      5.774071
  H      -1.467577     -6.843448      4.700017
  H      -4.311349     -7.779807      4.084433
  H      -2.808165     -8.271406      3.248341
  H      -6.794760     -6.381358      1.913829
  H      -6.185103     -7.409024      3.223081
  H      -4.649255     -5.984698      0.985114
  H      -4.524862     -7.714159      1.451102
  H      -1.143207     -4.408136      1.292573
  H      -2.823579     -4.438507      0.706858
  H      -1.426546     -6.386538      2.607564
  H      -2.269417     -6.786329      1.084606
  C      -2.144944     -2.567413      2.838900
  C      -0.777355     -2.348673      3.039490
  C      -0.264411     -1.055208      3.138093
  C       1.149646     -0.826686      3.543115
  O       1.807833      0.134312      3.204456
  C       1.720473     -1.870716      4.555085
  O       1.046874     -2.684272      5.136306
  Cl      3.441578     -1.688405      4.832346
  C      -1.093231      0.060292      2.901821
  C      -2.447572     -0.130594      2.693218
  C      -2.999183     -1.429052      2.713490
  C      -4.422943     -1.652918      2.642461
  O      -5.012606     -2.703389      2.895911
  F      -5.179572     -0.585124      2.354212
  C      -6.910399     -4.665054      3.947598
  C      -7.001020     -4.602945      5.340659
  C      -7.983122     -3.843079      5.996635
  C      -7.969792     -3.630081      7.495746
  O      -8.989336     -3.312948      8.104256
  C      -6.630725     -3.715229      8.348791
  O      -5.387047     -3.825658      8.075408
  Cl     -6.946996     -3.675138     10.064417
  C      -8.985599     -3.223736      5.221438
  C      -8.929437     -3.311647      3.843242
  C      -7.874602     -3.987607      3.171039
  C      -7.864299     -3.813576      1.708427
  O      -8.717623     -3.333306      1.022657
  F      -6.691716     -4.242354      1.101833
  C      -2.585304     -5.034821      6.451508
  C      -1.671998     -3.975892      6.443314
  C      -1.218215     -3.413627      7.645012
  C      -0.424879     -2.155354      7.670859
  O       0.471983     -1.925614      8.453375
  C      -0.933356     -1.044108      6.699399
  O      -1.913285     -1.123597      6.013643
  Cl      0.055618      0.425866      6.767752
  C      -1.578239     -3.985961      8.872604
  C      -2.476303     -5.043945      8.894800
  C      -3.023214     -5.551780      7.704159
  C      -4.131392     -6.524654      7.774341
  O      -4.805221     -6.975862      6.887546
  F      -4.399023     -6.905460      9.063041
  H      -0.124308     -3.214771      3.127836
  H      -0.662131      1.060737      2.929621
  H      -3.107856      0.724617      2.550642
  H      -6.342579     -5.251123      5.920931
  H      -9.774159     -2.661101      5.721084
  H      -9.677180     -2.810000      3.229139
  H      -1.278490     -3.591433      5.500104
  H      -1.180053     -3.569666      9.798297
  H      -2.794207     -5.465329      9.846571
  N      -4.898067     -3.580906      5.352259
  N      -5.550592     -2.933778      6.344821
  H      -6.248463     -3.632094      6.813175
  H      -4.934257     -2.593410      7.220002
  H      -6.027204     -2.112208      5.893679
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668073-HjZ7/orca E -8051.981549304637
  N      -2.615368     -3.866886      2.722337
  C      -2.173254     -4.661681      1.575394
  C      -2.273211     -6.123450      1.963556
  N      -3.535679     -6.337137      2.740139
  C      -4.657628     -6.686574      1.828934
  C      -5.950100     -6.523706      2.605764
  N      -5.784674     -5.367072      3.476078
  Mo     -4.107679     -4.446709      3.953880
  N      -3.047422     -5.555360      5.220480
  C      -2.548824     -6.896769      4.906000
  C      -3.328966     -7.434202      3.728681
  H      -2.683227     -7.563499      5.769392
  H      -1.463927     -6.846726      4.696141
  H      -4.308088     -7.780760      4.080098
  H      -2.805450     -8.273421      3.244577
  H      -6.793522     -6.380480      1.919122
  H      -6.180046     -7.407960      3.226455
  H      -4.649348     -5.982310      0.985859
  H      -4.526056     -7.711918      1.449407
  H      -1.139654     -4.406064      1.294275
  H      -2.818962     -4.434101      0.707526
  H      -1.424774     -6.385271      2.607190
  H      -2.264603     -6.782506      1.082163
  C      -2.138052     -2.561154      2.835339
  C      -0.770346     -2.344662      3.037293
  C      -0.255041     -1.052341      3.140007
  C       1.158622     -0.826733      3.547285
  O       1.819429      0.133643      3.210032
  C       1.725712     -1.872262      4.560044
  O       1.049734     -2.683373      5.142264
  Cl      3.448335     -1.694767      4.836286
  C      -1.081729      0.065388      2.906593
  C      -2.435859     -0.123176      2.696977
  C      -2.989825     -1.421099      2.712428
  C      -4.414415     -1.638274      2.639119
  O      -5.013322     -2.683880      2.888983
  F      -5.162438     -0.564749      2.343612
  C      -6.925516     -4.673686      3.951695
  C      -7.016981     -4.612192      5.345712
  C      -7.996325     -3.855506      6.005916
  C      -7.973873     -3.629918      7.500699
  O      -8.996790     -3.313651      8.106832
  C      -6.638411     -3.697815      8.353559
  O      -5.399223     -3.809384      8.099813
  Cl     -6.976713     -3.645141     10.071878
  C      -9.004285     -3.242893      5.233454
  C      -8.952343     -3.333909      3.854373
  C      -7.897105     -4.002448      3.177784
  C      -7.892383     -3.827244      1.715013
  O      -8.750534     -3.351834      1.032152
  F      -6.718247     -4.248359      1.107455
  C      -2.584710     -5.040880      6.454324
  C      -1.675012     -3.979303      6.446609
  C      -1.221065     -3.417395      7.648240
  C      -0.426535     -2.160083      7.672241
  O       0.472840     -1.930429      8.451796
  C      -0.936384     -1.049550      6.699058
  O      -1.919919     -1.128404      6.018145
  Cl      0.061330      0.415661      6.755715
  C      -1.579298     -3.991219      8.875591
  C      -2.475385     -5.051001      8.897192
  C      -3.021201     -5.559523      7.706439
  C      -4.127760     -6.534358      7.775285
  O      -4.800412     -6.984711      6.887281
  F      -4.394365     -6.918060      9.063097
  H      -0.119676     -3.212479      3.126935
  H      -0.649677      1.065218      2.938891
  H      -3.094584      0.733691      2.557785
  H      -6.351990     -5.254833      5.925476
  H      -9.792854     -2.681279      5.734061
  H      -9.704587     -2.836028      3.242553
  H      -1.283362     -3.593636      5.503327
  H      -1.182170     -3.574656      9.801558
  H      -2.793372     -5.472521      9.848838
  N      -4.863726     -3.568432      5.326113
  N      -5.529218     -2.910575      6.310941
  H      -6.218263     -3.600145      6.778693
  H      -4.941786     -2.568885      7.178617
  H      -5.999225     -2.097765      5.848528
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668073-HjZ7/orca E -8052.003882978427
  N      -2.610258     -3.860514      2.722378
  C      -2.169502     -4.658349      1.576296
  C      -2.269471     -6.120518      1.961155
  N      -3.531135     -6.338543      2.736782
  C      -4.657108     -6.683539      1.829415
  C      -5.946712     -6.520216      2.610375
  N      -5.786272     -5.362294      3.482651
  Mo     -4.102358     -4.446302      3.954634
  N      -3.043705     -5.559798      5.220014
  C      -2.544142     -6.898924      4.901622
  C      -3.324300     -7.435616      3.724844
  H      -2.678025     -7.567239      5.764019
  H      -1.459257     -6.849421      4.691902
  H      -4.304092     -7.781242      4.075340
  H      -2.802534     -8.275663      3.240175
  H      -6.792163     -6.377976      1.926233
  H      -6.173977     -7.405163      3.231013
  H      -4.649420     -5.978590      0.986744
  H      -4.528486     -7.708403      1.447404
  H      -1.135461     -4.404121      1.295330
  H      -2.813563     -4.429217      0.707702
  H      -1.422337     -6.384156      2.605839
  H      -2.259054     -6.778217      1.078724
  C      -2.129307     -2.555132      2.830109
  C      -0.761537     -2.341836      3.033481
  C      -0.243026     -1.050903      3.139827
  C       1.170188     -0.828433      3.549203
  O       1.833725      0.130938      3.212573
  C       1.732908     -1.874352      4.562880
  O       1.054594     -2.682327      5.147062
  Cl      3.457121     -1.702639      4.837871
  C      -1.067298      0.069107      2.908709
  C      -2.421340     -0.116391      2.697895
  C      -2.978345     -1.413433      2.708826
  C      -4.403569     -1.623834      2.632681
  O      -5.011919     -2.664074      2.879490
  F      -5.142850     -0.544695      2.328868
  C      -6.937856     -4.682156      3.957925
  C      -7.031212     -4.622574      5.353237
  C      -8.009490     -3.870773      6.018422
  C      -7.982493     -3.635801      7.508863
  O      -9.011165     -3.323509      8.110119
  C      -6.653924     -3.687116      8.362285
  O      -5.419839     -3.795650      8.125576
  Cl     -7.017190     -3.628436     10.082994
  C      -9.022608     -3.264805      5.247814
  C      -8.973610     -3.357191      3.868162
  C      -7.917280     -4.017020      3.187076
  C      -7.917586     -3.839639      1.724462
  O      -8.780569     -3.369324      1.044240
  F      -6.741323     -4.251464      1.115894
  C      -2.584274     -5.045781      6.455412
  C      -1.677881     -3.981769      6.448447
  C      -1.224726     -3.419611      7.650136
  C      -0.427852     -2.163819      7.672394
  O       0.473433     -1.934910      8.449905
  C      -0.936858     -1.054639      6.696782
  O      -1.924015     -1.131659      6.020557
  Cl      0.070717      0.404426      6.740881
  C      -1.582873     -3.994017      8.877115
  C      -2.477581     -5.055071      8.897963
  C      -3.021177     -5.564975      7.706899
  C      -4.126824     -6.540792      7.773674
  O      -4.797591     -6.990015      6.883737
  F      -4.394487     -6.926496      9.060287
  H      -0.113671     -3.211566      3.125232
  H      -0.633801      1.068059      2.945222
  H      -3.078050      0.742321      2.561611
  H      -6.358680     -5.259196      5.931698
  H      -9.812516     -2.705920      5.749080
  H      -9.730446     -2.863205      3.258767
  H      -1.287255     -3.595906      5.505100
  H      -1.187707     -3.576730      9.803487
  H      -2.797134     -5.475680      9.849428
  N      -4.831249     -3.548923      5.308131
  N      -5.513101     -2.884557      6.284625
  H      -6.192309     -3.566876      6.748454
  H      -4.954534     -2.543872      7.143176
  H      -5.978176     -2.078890      5.814038
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668073-HjZ7/orca E -8052.022579303425
  N      -2.605127     -3.854476      2.721909
  C      -2.165758     -4.655121      1.576655
  C      -2.265879     -6.117516      1.958326
  N      -3.526540     -6.339551      2.733150
  C      -4.657159     -6.679296      1.830210
  C      -5.943252     -6.515403      2.616066
  N      -5.786179     -5.356292      3.489868
  Mo     -4.095303     -4.445981      3.954471
  N      -3.040006     -5.563717      5.218171
  C      -2.539237     -6.900717      4.897020
  C      -3.319800     -7.436718      3.720801
  H      -2.672479     -7.570536      5.758515
  H      -1.454329     -6.851367      4.687786
  H      -4.300203     -7.781024      4.070804
  H      -2.800246     -8.277897      3.235685
  H      -6.791250     -6.374332      1.935042
  H      -6.167626     -7.400892      3.236906
  H      -4.650080     -5.973613      0.988023
  H      -4.532637     -7.703689      1.445456
  H      -1.131323     -4.402425      1.295681
  H      -2.808107     -4.424204      0.707346
  H      -1.419962     -6.383096      2.603881
  H      -2.253616     -6.773691      1.074773
  C      -2.119827     -2.549436      2.823398
  C      -0.751992     -2.340157      3.028482
  C      -0.229699     -1.050777      3.138093
  C       1.183110     -0.831537      3.549502
  O       1.849273      0.126578      3.212823
  C       1.741308     -1.876930      4.564170
  O       1.060820     -2.681266      5.151070
  Cl      3.467174     -1.711629      4.837531
  C      -1.051300      0.071515      2.908744
  C      -2.405347     -0.110337      2.696273
  C      -2.965831     -1.406152      2.702751
  C      -4.391640     -1.610027      2.622781
  O      -5.009116     -2.644485      2.867094
  F      -5.122004     -0.525506      2.309635
  C      -6.947134     -4.690306      3.966053
  C      -7.042328     -4.633977      5.362446
  C      -8.020547     -3.888327      6.033157
  C      -7.992722     -3.647343      7.519474
  O      -9.028575     -3.341289      8.114205
  C      -6.673132     -3.684381      8.373444
  O      -5.444358     -3.787030      8.149655
  Cl     -7.061554     -3.626136     10.096415
  C      -9.038752     -3.288543      5.263997
  C      -8.992191     -3.380671      3.884051
  C      -7.934352     -4.031098      3.198391
  C      -7.939283     -3.850767      1.736166
  O      -8.807090     -3.385625      1.058484
  F      -6.760682     -4.252218      1.126138
  C      -2.584828     -5.049265      6.455289
  C      -1.681468     -3.983001      6.449483
  C      -1.230353     -3.419976      7.651411
  C      -0.430058     -2.166223      7.672356
  O       0.472207     -1.938872      8.449192
  C      -0.935451     -1.058641      6.693538
  O      -1.925974     -1.132410      6.021489
  Cl      0.083316      0.392838      6.725136
  C      -1.590334     -3.994065      8.877869
  C      -2.484154     -5.055969      8.897618
  C      -3.024122     -5.568010      7.705908
  C      -4.129388     -6.544161      7.769850
  O      -4.797437     -6.992345      6.877365
  F      -4.400057     -6.930944      9.055066
  H      -0.107242     -3.211920      3.123151
  H      -0.615975      1.069407      2.949317
  H      -3.059688      0.750365      2.562332
  H      -6.361175     -5.264057      5.938668
  H      -9.830831     -2.733777      5.766087
  H      -9.753709     -2.890525      3.277339
  H      -1.290956     -3.597822      5.506122
  H      -1.198223     -3.575569      9.804877
  H      -2.806859     -5.474715      9.848783
  N      -4.799280     -3.523641      5.294845
  N      -5.499177     -2.856618      6.262887
  H      -6.168924     -3.533810      6.721152
  H      -4.965679     -2.518698      7.113482
  H      -5.961064     -2.055719      5.787792
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668073-HjZ7/orca E -8052.038331688301
  N      -2.600713     -3.848921      2.720997
  C      -2.162572     -4.652179      1.576576
  C      -2.262956     -6.114581      1.955506
  N      -3.522571     -6.340178      2.729672
  C      -4.658095     -6.674239      1.831449
  C      -5.940201     -6.509883      2.622676
  N      -5.784901     -5.349559      3.497373
  Mo     -4.087261     -4.445788      3.953579
  N      -3.036980     -5.566907      5.215601
  C      -2.534750     -6.901996      4.892662
  C      -3.316047     -7.437447      3.717074
  H      -2.667128     -7.573249      5.753345
  H      -1.449813     -6.852291      4.684090
  H      -4.296962     -7.780167      4.067024
  H      -2.798992     -8.279967      3.231624
  H      -6.791108     -6.370349      1.945133
  H      -6.161548     -7.395693      3.244070
  H      -4.651604     -5.967791      0.989804
  H      -4.538441     -7.698175      1.443796
  H      -1.127778     -4.401051      1.295488
  H      -2.803133     -4.419461      0.706484
  H      -1.418159     -6.382018      2.601833
  H      -2.248792     -6.769305      1.070900
  C      -2.110789     -2.544092      2.815663
  C      -0.742892     -2.339439      3.023055
  C      -0.216537     -1.051710      3.135818
  C       1.195980     -0.835738      3.549275
  O       1.864528      0.121062      3.212184
  C       1.749893     -1.880231      4.564671
  O       1.067442     -2.680791      5.154578
  Cl      3.477475     -1.721805      4.835885
  C      -1.035259      0.072838      2.907889
  C      -2.389336     -0.104986      2.692967
  C      -2.953483     -1.399298      2.694634
  C      -4.379956     -1.597131      2.609314
  O      -5.005904     -2.625595      2.851546
  F      -5.101145     -0.507516      2.285832
  C      -6.953554     -4.697936      3.975692
  C      -7.049809     -4.645926      5.372738
  C      -8.028418     -3.906875      6.049057
  C      -8.002330     -3.662594      7.531591
  O      -9.045732     -3.363670      8.119169
  C      -6.692327     -3.688823      8.385154
  O      -5.468700     -3.784326      8.168881
  Cl     -7.103190     -3.635905     10.110393
  C      -9.051616     -3.312644      5.281209
  C      -9.007547     -3.403351      3.901134
  C      -7.948064     -4.044377      3.210985
  C      -7.957320     -3.860683      1.749285
  O      -8.829901     -3.400620      1.074166
  F      -6.776531     -4.251405      1.137162
  C      -2.586819     -5.051539      6.454654
  C      -1.686561     -3.982952      6.450407
  C      -1.238585     -3.418606      7.652718
  C      -0.434419     -2.167077      7.672864
  O       0.467913     -1.941823      8.450333
  C      -0.934138     -1.061191      6.690369
  O      -1.927825     -1.130639      6.022102
  Cl      0.096578      0.381792      6.709919
  C      -1.601661     -3.991983      8.878507
  C      -2.494579     -5.054740      8.896767
  C      -3.029740     -5.569510      7.704095
  C      -4.134556     -6.546076      7.764661
  O      -4.799220     -6.993581      6.869279
  F      -4.409213     -6.933585      9.048355
  H      -0.101440     -3.213276      3.121343
  H      -0.597872      1.069565      2.952622
  H      -3.041057      0.757807      2.560789
  H      -6.359099     -5.268892      5.945923
  H      -9.846153     -2.762792      5.784516
  H      -9.773729     -2.916838      3.297329
  H      -1.295804     -3.598762      5.507058
  H      -1.213533     -3.571909      9.806378
  H      -2.821447     -5.471178      9.847479
  N      -4.766788     -3.494349      5.282349
  N      -5.484573     -2.827298      6.242172
  H      -6.146728     -3.501714      6.695066
  H      -4.969454     -2.493094      7.088258
  H      -5.944717     -2.028549      5.766374
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668073-HjZ7/orca E -8052.051819372611
  N      -2.597379     -3.844068      2.719637
  C      -2.160166     -4.649779      1.576043
  C      -2.260843     -6.112012      1.952887
  N      -3.519495     -6.340640      2.726522
  C      -4.659856     -6.668912      1.832978
  C      -5.937772     -6.504241      2.629764
  N      -5.782872     -5.342580      3.504679
  Mo     -4.078805     -4.445801      3.952069
  N      -3.034910     -5.569310      5.212817
  C      -2.530961     -6.902768      4.888716
  C      -3.313201     -7.437955      3.713870
  H      -2.662131     -7.575375      5.748677
  H      -1.446029     -6.852097      4.680757
  H      -4.294483     -7.778998      4.064195
  H      -2.798707     -8.281913      3.228204
  H      -6.791763     -6.366655      1.955808
  H      -6.156068     -7.390116      3.252090
  H      -4.653905     -5.961660      0.991935
  H      -4.545438     -7.692401      1.442345
  H      -1.125035     -4.400146      1.294826
  H      -2.798871     -4.415416      0.705057
  H      -1.417045     -6.381017      2.599940
  H      -2.244722     -6.765555      1.067417
  C      -2.102933     -2.539235      2.807385
  C      -0.735017     -2.339601      3.017886
  C      -0.204530     -1.053570      3.133871
  C       1.207863     -0.840958      3.549388
  O       1.878549      0.114595      3.211807
  C       1.757939     -1.884748      4.564975
  O       1.073665     -2.681668      5.157774
  Cl      3.487298     -1.733608      4.833462
  C      -1.020194      0.073215      2.907175
  C      -2.374266     -0.100365      2.688790
  C      -2.942076     -1.392984      2.684986
  C      -4.369389     -1.585305      2.592434
  O      -5.003062     -2.607775      2.832745
  F      -5.081012     -0.490872      2.257724
  C      -6.957550     -4.704680      3.986343
  C      -7.054035     -4.657709      5.383731
  C      -8.033305     -3.924881      6.065216
  C      -8.010747     -3.679347      7.544600
  O      -9.061265     -3.387204      8.125210
  C      -6.709726     -3.698790      8.396460
  O      -5.490704     -3.787146      8.181611
  Cl     -7.137971     -3.653953     10.123956
  C      -9.061038     -3.335404      5.298526
  C      -9.019557     -3.423982      3.918378
  C      -7.958458     -4.056260      3.224090
  C      -7.971768     -3.869134      1.762962
  O      -8.849008     -3.413812      1.090507
  F      -6.789295     -4.249649      1.148051
  C      -2.590095     -5.053060      6.454083
  C      -1.693518     -3.981654      6.451656
  C      -1.249421     -3.415678      7.654413
  C      -0.441963     -2.165963      7.674177
  O       0.459730     -1.942722      8.453188
  C      -0.935476     -1.061860      6.688062
  O      -1.932331     -1.126669      6.023547
  Cl      0.106759      0.372689      6.696141
  C      -1.615695     -3.988638      8.879425
  C      -2.506964     -5.052861      8.895921
  C      -3.036650     -5.570778      7.702109
  C      -4.140145     -6.548750      7.759258
  O      -4.801113     -6.996247      6.861045
  F      -4.418357     -6.937318      9.041445
  H      -0.096960     -3.215508      3.120298
  H      -0.580629      1.068736      2.956337
  H      -3.023199      0.764589      2.557794
  H      -6.353354     -5.273234      5.953372
  H      -9.857967     -2.790665      5.803384
  H      -9.790144     -2.940728      3.317509
  H      -1.302970     -3.598024      5.508274
  H      -1.232129     -3.566731      9.808302
  H      -2.838038     -5.467230      9.846065
  N      -4.733890     -3.462537      5.268556
  N      -5.467902     -2.796875      6.220624
  H      -6.125387     -3.470828      6.669412
  H      -4.963577     -2.466989      7.065962
  H      -5.927316     -1.997777      5.747736
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668073-HjZ7/orca E -8052.063570209764
  N      -2.595191     -3.840093      2.717842
  C      -2.158556     -4.648092      1.575025
  C      -2.259461     -6.110030      1.950541
  N      -3.517304     -6.341106      2.723777
  C      -4.662193     -6.663700      1.834559
  C      -5.936004     -6.498818      2.636807
  N      -5.780410     -5.335680      3.511324
  Mo     -4.070300     -4.446058      3.950086
  N      -3.033803     -5.570916      5.210310
  C      -2.527935     -6.903089      4.885306
  C      -3.311203     -7.438380      3.711292
  H      -2.657482     -7.576949      5.744633
  H      -1.443078     -6.850791      4.677700
  H      -4.292698     -7.777801      4.062355
  H      -2.799131     -8.283774      3.225541
  H      -6.793057     -6.363489      1.966313
  H      -6.151351     -7.384515      3.260383
  H      -4.656695     -5.955546      0.994222
  H      -4.553037     -7.686729      1.440904
  H      -1.123105     -4.399775      1.293746
  H      -2.795392     -4.412366      0.703041
  H      -1.416491     -6.380163      2.598287
  H      -2.241379     -6.762804      1.064484
  C      -2.096602     -2.534994      2.799004
  C      -0.728752     -2.340581      3.013454
  C      -0.194158     -1.056261      3.132646
  C       1.218346     -0.847157      3.550043
  O       1.890966      0.107226      3.211949
  C       1.765178     -1.890766      4.565213
  O       1.079160     -2.684246      5.160675
  Cl      3.496388     -1.747311      4.830218
  C      -1.006613      0.072752      2.907030
  C      -2.360629     -0.096513      2.684181
  C      -2.932003     -1.387314      2.674252
  C      -4.360366     -1.574552      2.572495
  O      -5.001104     -2.591185      2.810789
  F      -5.061916     -0.475542      2.225848
  C      -6.959559     -4.710125      3.997497
  C      -7.055764     -4.668742      5.395104
  C      -8.036067     -3.941301      6.080912
  C      -8.018554     -3.696497      7.558115
  O      -9.075251     -3.410121      8.132502
  C      -6.725179     -3.713456      8.407171
  O      -5.509979     -3.795321      8.187576
  Cl     -7.164202     -3.677769     10.136733
  C      -9.067436     -3.355510      5.315134
  C      -9.028335     -3.441432      3.934915
  C      -7.965691     -4.066058      3.237087
  C      -7.982786     -3.875634      1.776490
  O      -8.864513     -3.424427      1.106887
  F      -6.799456     -4.247274      1.158073
  C      -2.594245     -5.054135      6.454052
  C      -1.702177     -3.979170      6.453546
  C      -1.262361     -3.411322      7.656736
  C      -0.452843     -2.162619      7.676370
  O       0.447691     -1.940802      8.457462
  C      -0.940679     -1.060387      6.686938
  O      -1.940805     -1.120788      6.026366
  Cl      0.111952      0.366419      6.684057
  C      -1.631106     -3.984544      8.880931
  C      -2.519546     -5.051205      8.895551
  C      -3.043545     -5.572582      7.700570
  C      -4.144393     -6.553465      7.754724
  O      -4.801681     -7.001820      6.854082
  F      -4.424765     -6.943737      9.035582
  H      -0.094139     -3.218543      3.120299
  H      -0.564827      1.067071      2.960817
  H      -3.006658      0.770647      2.553719
  H      -6.345405     -5.277013      5.960980
  H      -9.866575     -2.815731      5.821734
  H      -9.802809     -2.960879      3.336784
  H      -1.312774     -3.595239      5.510034
  H      -1.252350     -3.560625      9.810871
  H      -2.854162     -5.464170      9.845092
  N      -4.701396     -3.429496      5.253023
  N      -5.449001     -2.765901      6.198088
  H      -6.105064     -3.441407      6.644044
  H      -4.948619     -2.441234      7.045010
  H      -5.908341     -1.964105      5.731440
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668073-HjZ7/orca E -8052.073909192477
  N      -2.594108     -3.836904      2.715673
  C      -2.157673     -4.647055      1.573611
  C      -2.258646     -6.108597      1.948678
  N      -3.515880     -6.341476      2.721615
  C      -4.664767     -6.658697      1.836094
  C      -5.934813     -6.493666      2.643403
  N      -5.777788     -5.328947      3.516972
  Mo     -4.062054     -4.446339      3.947846
  N      -3.033618     -5.571519      5.208629
  C      -2.525749     -6.902786      4.882739
  C      -3.309988     -7.438570      3.709587
  H      -2.653274     -7.577741      5.741541
  H      -1.441070     -6.848238      4.675078
  H      -4.291586     -7.776485      4.061609
  H      -2.800032     -8.285348      3.223964
  H      -6.794740     -6.360804      1.976051
  H      -6.147379     -7.378979      3.268476
  H      -4.659584     -5.949497      0.996600
  H      -4.560592     -7.681232      1.439439
  H      -1.121913     -4.399803      1.292425
  H      -2.792677     -4.410384      0.700539
  H      -1.416315     -6.379268      2.597111
  H      -2.238645     -6.761143      1.062406
  C      -2.091926     -2.531292      2.790877
  C      -0.724255     -2.342166      3.010064
  C      -0.185563     -1.059558      3.132189
  C       1.227346     -0.854136      3.550955
  O       1.901746      0.099080      3.212163
  C       1.771697     -1.898124      4.565158
  O       1.084068     -2.688276      5.163251
  Cl      3.504862     -1.762685      4.825577
  C      -0.994689      0.071666      2.907407
  C      -2.348592     -0.093300      2.679251
  C      -2.923439     -1.382197      2.662762
  C      -4.353019     -1.564601      2.549944
  O      -5.000380     -2.575640      2.785897
  F      -5.043917     -0.461230      2.190826
  C      -6.960054     -4.714025      4.008679
  C      -7.055837     -4.678834      5.406532
  C      -8.037901     -3.956194      6.095576
  C      -8.026819     -3.714295      7.571655
  O      -9.088478     -3.432741      8.140999
  C      -6.739438     -3.732944      8.417102
  O      -5.527421     -3.808908      8.187043
  Cl     -7.181870     -3.706814     10.148259
  C      -9.071802     -3.372914      5.330466
  C      -9.034473     -3.455480      3.950156
  C      -7.970206     -4.073467      3.249531
  C      -7.990831     -3.879967      1.789359
  O      -8.876867     -3.432138      1.122850
  F      -6.807606     -4.244429      1.166798
  C      -2.598917     -5.054702      6.454989
  C      -1.711906     -3.975673      6.456367
  C      -1.276381     -3.405856      7.659930
  C      -0.465779     -2.157564      7.679492
  O       0.433229     -1.936555      8.462988
  C      -0.948371     -1.057252      6.686811
  O      -1.951824     -1.113422      6.030332
  Cl      0.114014      0.362221      6.673171
  C      -1.646744     -3.979937      8.883339
  C      -2.531394     -5.049811      8.896091
  C      -3.049841     -5.574794      7.700009
  C      -4.146902     -6.559872      7.751753
  O      -4.800738     -7.009833      6.849200
  F      -4.427885     -6.952438      9.031544
  H      -0.093136     -3.222185      3.121502
  H      -0.550667      1.064802      2.965770
  H      -2.991602      0.776086      2.548576
  H      -6.336605     -5.280420      5.968635
  H      -9.873070     -2.837990      5.838912
  H      -9.812205     -2.977047      3.354427
  H      -1.324551     -3.590629      5.512638
  H      -1.272714     -3.553977      9.814320
  H      -2.868713     -5.462063      9.845047
  N      -4.670344     -3.396203      5.235963
  N      -5.428481     -2.734899      6.175223
  H      -6.085997     -3.413471      6.618870
  H      -4.926597     -2.416895      7.024237
  H      -5.888072     -1.928087      5.717829
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668073-HjZ7/orca E -8052.083014930395
  N      -2.593925     -3.834611      2.712923
  C      -2.157428     -4.646887      1.571680
  C      -2.258325     -6.107919      1.947335
  N      -3.515136     -6.341826      2.720142
  C      -4.667467     -6.654018      1.837619
  C      -5.934241     -6.488694      2.649398
  N      -5.775245     -5.322296      3.521466
  Mo     -4.054157     -4.446558      3.945456
  N      -3.034136     -5.571202      5.208121
  C      -2.524322     -6.901881      4.881156
  C      -3.309513     -7.438514      3.708928
  H      -2.649410     -7.577728      5.739573
  H      -1.439959     -6.844573      4.672852
  H      -4.291143     -7.774990      4.062066
  H      -2.801341     -8.286637      3.223720
  H      -6.796732     -6.358365      1.984766
  H      -6.144282     -7.373403      3.276192
  H      -4.662391     -5.943611      0.999123
  H      -4.567885     -7.676019      1.438052
  H      -1.121374     -4.400485      1.290746
  H      -2.790705     -4.409785      0.697475
  H      -1.416429     -6.378459      2.596457
  H      -2.236567     -6.760908      1.061329
  C      -2.088751     -2.528240      2.783047
  C      -0.721425     -2.344216      3.007810
  C      -0.178765     -1.063247      3.132531
  C       1.234738     -0.861486      3.552128
  O       1.910726      0.090623      3.212517
  C       1.777371     -1.906325      4.564909
  O       1.088343     -2.693304      5.165628
  Cl      3.512527     -1.778876      4.819779
  C      -0.984547      0.070086      2.908231
  C      -2.338196     -0.090776      2.673982
  C      -2.916333     -1.377755      2.650616
  C      -4.347125     -1.555377      2.525071
  O      -5.000921     -2.561039      2.758210
  F      -5.026774     -0.447829      2.153128
  C      -6.959336     -4.716008      4.019625
  C      -7.054742     -4.687512      5.417810
  C      -8.039264     -3.969112      6.108919
  C      -8.035836     -3.732595      7.584774
  O      -9.101034     -3.454844      8.150504
  C      -6.752912     -3.757144      8.425997
  O      -5.544096     -3.827714      8.180535
  Cl     -7.191300     -3.740724     10.158093
  C      -9.074513     -3.386972      5.344326
  C      -9.038221     -3.465529      3.963918
  C      -7.972350     -4.078017      3.261287
  C      -7.996245     -3.881943      1.801377
  O      -8.886253     -3.436566      1.138139
  F      -6.814211     -4.241530      1.174282
  C      -2.603760     -5.054922      6.457089
  C      -1.722361     -3.971358      6.460245
  C      -1.290994     -3.399510      7.664086
  C      -0.480389     -2.151003      7.683426
  O       0.416771     -1.929833      8.469459
  C      -0.958548     -1.052923      6.687391
  O      -1.965448     -1.105327      6.035307
  Cl      0.112765      0.359770      6.662838
  C      -1.661940     -3.975055      8.886776
  C      -2.541808     -5.048916      8.897744
  C      -3.054969     -5.577591      7.700690
  C      -4.147058     -6.568167      7.750614
  O      -4.797626     -7.020515      6.846692
  F      -4.427012     -6.963687      9.029605
  H      -0.093790     -3.226230      3.123955
  H      -0.538411      1.062096      2.971044
  H      -2.978138      0.780778      2.542331
  H      -6.327824     -5.283347      5.976252
  H      -9.877798     -2.856727      5.854655
  H      -9.818494     -2.988590      3.370188
  H      -1.337991     -3.584339      5.516239
  H      -1.292425     -3.547059      9.818713
  H      -2.880822     -5.461209      9.846157
  N      -4.641177     -3.363652      5.217531
  N      -5.406631     -2.704442      6.152666
  H      -6.067834     -3.386729      6.593777
  H      -4.899168     -2.394961      7.002932
  H      -5.866316     -1.890767      5.707221
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668073-HjZ7/orca E -8052.091021831091
  N      -2.594365     -3.833422      2.709099
  C      -2.157731     -4.647911      1.568839
  C      -2.258470     -6.108302      1.946241
  N      -3.514957     -6.342390      2.719242
  C      -4.670307     -6.649885      1.839196
  C      -5.934286     -6.483904      2.654890
  N      -5.772874     -5.315686      3.524825
  Mo     -4.046491     -4.446805      3.942815
  N      -3.035004     -5.570289      5.208758
  C      -2.523389     -6.900587      4.880380
  C      -3.309646     -7.438360      3.709220
  H      -2.645598     -7.577140      5.738536
  H      -1.439509     -6.840146      4.670717
  H      -4.291268     -7.773370      4.063637
  H      -2.802994     -8.287840      3.224742
  H      -6.799026     -6.356112      1.992585
  H      -6.142038     -7.367756      3.283682
  H      -4.665162     -5.938127      1.001837
  H      -4.574956     -7.671322      1.436867
  H      -1.121398     -4.402237      1.288251
  H      -2.789475     -4.410938      0.693526
  H      -1.416783     -6.378013      2.596028
  H      -2.235260     -6.762484      1.061060
  C      -2.086787     -2.526082      2.775207
  C      -0.720051     -2.346685      3.006628
  C      -0.173760     -1.067178      3.133705
  C       1.240300     -0.868591      3.553943
  O       1.917545      0.082590      3.213429
  C       1.781844     -1.914139      4.565419
  O       1.091729     -2.697978      5.169011
  Cl      3.518876     -1.793856      4.814431
  C      -0.976323      0.068015      2.909243
  C      -2.329457     -0.089157      2.668030
  C      -2.910552     -1.374304      2.637560
  C      -4.342361     -1.547085      2.497871
  O      -5.002615     -2.547519      2.727673
  F      -5.010236     -0.435564      2.112792
  C      -6.957504     -4.715914      4.030321
  C      -7.052502     -4.694416      5.428941
  C      -8.039850     -3.979622      6.121162
  C      -8.044925     -3.751031      7.597413
  O      -9.112202     -3.476015      8.161078
  C      -6.765150     -3.785460      8.433762
  O      -5.560318     -3.850931      8.168749
  Cl     -7.192508     -3.779030     10.166253
  C      -9.075417     -3.397179      5.357131
  C      -9.039624     -3.471227      3.976631
  C      -7.972436     -4.079458      3.272595
  C      -7.999536     -3.881501      1.812756
  O      -8.893056     -3.437394      1.153004
  F      -6.819865     -4.238825      1.180823
  C      -2.608593     -5.055013      6.460191
  C      -1.733416     -3.966476      6.465163
  C      -1.306284     -3.392543      7.669271
  C      -0.496787     -2.143218      7.688256
  O       0.398070     -1.920639      8.477024
  C      -0.971297     -1.048075      6.688389
  O      -1.981690     -1.097390      6.040861
  Cl      0.108206      0.358287      6.652287
  C      -1.676980     -3.970121      8.891247
  C      -2.551102     -5.048690      8.900382
  C      -3.058995     -5.581094      7.702409
  C      -4.145068     -6.578258      7.750729
  O      -4.792354     -7.033545      6.845761
  F      -4.422908     -6.977306      9.029070
  H      -0.095796     -3.230532      3.127694
  H      -0.528388      1.059013      2.976415
  H      -2.966384      0.784388      2.534626
  H      -6.319217     -5.285680      5.983852
  H      -9.880461     -2.871313      5.869411
  H      -9.821747     -2.995120      3.384580
  H      -1.352753     -3.576694      5.520938
  H      -1.311935     -3.540101      9.824094
  H      -2.891003     -5.461734      9.848222
  N      -4.613723     -3.332573      5.197702
  N      -5.383215     -2.674887      6.130891
  H      -6.049588     -3.360684      6.568900
  H      -4.867130     -2.375819      6.980867
  H      -5.842487     -1.853176      5.699610
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668073-HjZ7/orca E -8052.098052246060
  N      -2.595158     -3.833523      2.703703
  C      -2.158551     -4.650359      1.564617
  C      -2.259125     -6.109970      1.944916
  N      -3.515225     -6.343391      2.718667
  C      -4.673425     -6.646452      1.840915
  C      -5.934916     -6.479274      2.660164
  N      -5.770624     -5.309033      3.527243
  Mo     -4.038806     -4.447211      3.939754
  N      -3.035812     -5.569211      5.210218
  C      -2.522544     -6.899184      4.879951
  C      -3.310175     -7.438304      3.710146
  H      -2.641346     -7.576347      5.737915
  H      -1.439345     -6.835331      4.668101
  H      -4.291740     -7.771733      4.066100
  H      -2.804913     -8.289193      3.226664
  H      -6.801676     -6.353972      1.999926
  H      -6.140549     -7.361967      3.291301
  H      -4.668159     -5.933229      1.004800
  H      -4.582092     -7.667311      1.436002
  H      -1.121966     -4.405408      1.284330
  H      -2.789065     -4.414033      0.688315
  H      -1.417376     -6.378197      2.595259
  H      -2.234945     -6.766091      1.061127
  C      -2.085650     -2.525075      2.767082
  C      -0.719833     -2.349681      3.006490
  C      -0.170411     -1.071416      3.135990
  C       1.243938     -0.875272      3.557186
  O       1.922080      0.075315      3.216024
  C       1.784668     -1.921255      4.567575
  O       1.093701     -2.702199      5.173917
  Cl      3.523369     -1.807116      4.811165
  C      -0.969939      0.065324      2.910622
  C      -2.322197     -0.088672      2.661395
  C      -2.905814     -1.372136      2.623467
  C      -4.338295     -1.539915      2.468413
  O      -5.005215     -2.535156      2.694296
  F      -4.993890     -0.424578      2.069960
  C      -6.954514     -4.713765      4.040883
  C      -7.048933     -4.699240      5.440001
  C      -8.039192     -3.987406      6.132694
  C      -8.053228     -3.768608      7.609587
  O      -9.121303     -3.495215      8.172553
  C      -6.775562     -3.815924      8.440348
  O      -5.575988     -3.876343      8.152552
  Cl     -7.186031     -3.819747     10.172973
  C      -9.074300     -3.403388      5.369389
  C      -9.038717     -3.472662      3.988824
  C      -7.970707     -4.077869      3.283796
  C      -8.001128     -3.878979      1.823827
  O      -8.897616     -3.434916      1.167724
  F      -6.825042     -4.236988      1.186861
  C      -2.613228     -5.055373      6.463922
  C      -1.745317     -3.961164      6.470890
  C      -1.322700     -3.385096      7.675316
  C      -0.515984     -2.134004      7.693827
  O       0.376056     -1.908315      8.485462
  C      -0.988379     -1.042824      6.689823
  O      -2.002521     -1.090109      6.047301
  Cl      0.097762      0.358218      6.641421
  C      -1.692046     -3.965592      8.896502
  C      -2.559165     -5.049801      8.903655
  C      -3.061678     -5.585885      7.704748
  C      -4.140600     -6.590738      7.751397
  O      -4.784468     -7.049315      6.845533
  F      -4.415395     -6.994132      9.029092
  H      -0.098782     -3.235140      3.132755
  H      -0.520642      1.055445      2.982282
  H      -2.956230      0.786625      2.525564
  H      -6.310495     -5.287054      5.991539
  H      -9.880722     -2.881456      5.883687
  H      -9.822091     -2.996780      3.398218
  H      -1.369218     -3.567685      5.526556
  H      -1.331566     -3.533570      9.830246
  H      -2.899052     -5.464483      9.850831
  N      -4.587408     -3.303293      5.176521
  N      -5.357526     -2.645917      6.110015
  H      -6.029990     -3.334222      6.544477
  H      -4.830590     -2.358688      6.957927
  H      -5.815495     -1.815596      5.694138
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668073-HjZ7/orca E -8052.104220431915
  N      -2.596277     -3.834866      2.696571
  C      -2.159989     -4.654132      1.558806
  C      -2.260350     -6.112838      1.942997
  N      -3.515837     -6.344903      2.718203
  C      -4.676905     -6.643784      1.842834
  C      -5.936011     -6.474873      2.665479
  N      -5.768433     -5.302337      3.528922
  Mo     -4.031019     -4.447890      3.936250
  N      -3.036349     -5.568271      5.212212
  C      -2.521471     -6.897841      4.879496
  C      -3.310892     -7.438459      3.711397
  H      -2.636214     -7.575653      5.737256
  H      -1.439165     -6.830297      4.664595
  H      -4.292326     -7.770184      4.069208
  H      -2.806974     -8.290814      3.229091
  H      -6.804655     -6.352072      2.007180
  H      -6.139577     -7.356085      3.299371
  H      -4.671633     -5.929007      1.008050
  H      -4.589461     -7.664058      1.435510
  H      -1.123202     -4.409925      1.278670
  H      -2.789668     -4.418906      0.681711
  H      -1.418223     -6.378976      2.593700
  H      -2.235758     -6.771549      1.061105
  C      -2.085211     -2.525273      2.758580
  C      -0.720693     -2.353287      3.007413
  C      -0.168632     -1.076059      3.139471
  C       1.245668     -0.881478      3.562197
  O       1.924324      0.068838      3.220497
  C       1.785621     -1.927102      4.572195
  O       1.093965     -2.705079      5.181511
  Cl      3.525734     -1.817765      4.811363
  C      -0.965307      0.061907      2.912270
  C      -2.316322     -0.089410      2.653991
  C      -2.902034     -1.371356      2.608299
  C      -4.334803     -1.533979      2.436925
  O      -5.008703     -2.524001      2.658284
  F      -4.977646     -0.414962      2.024856
  C      -6.950469     -4.709924      4.051280
  C      -7.044121     -4.702158      5.450888
  C      -8.037382     -3.992973      6.143700
  C      -8.060745     -3.785160      7.621217
  O      -9.128748     -3.512561      8.184430
  C      -6.784460     -3.846991      8.445784
  O      -5.591403     -3.901899      8.133033
  Cl     -7.173853     -3.861533     10.178571
  C      -9.071548     -3.406468      5.381338
  C      -9.035956     -3.470687      4.000745
  C      -7.967570     -4.073748      3.294984
  C      -8.001545     -3.874707      1.834721
  O      -8.900430     -3.429335      1.182481
  F      -6.830074     -4.235798      1.192529
  C      -2.617586     -5.056050      6.467946
  C      -1.757978     -3.955488      6.477173
  C      -1.340022     -3.377393      7.682030
  C      -0.537504     -2.123723      7.700120
  O       0.351324     -1.893626      8.494726
  C      -1.008963     -1.037295      6.691890
  O      -2.027205     -1.083013      6.054856
  Cl      0.083089      0.358733      6.630053
  C      -1.706900     -3.961785      8.902283
  C      -2.565941     -5.052373      8.907264
  C      -3.063071     -5.591903      7.707391
  C      -4.134046     -6.605099      7.752228
  O      -4.774624     -7.066869      6.845565
  F      -4.405146     -7.013501      9.029242
  H      -0.102689     -3.240138      3.139217
  H      -0.515075      1.051283      2.988546
  H      -2.947590      0.787396      2.515085
  H      -6.301519     -5.287361      5.999254
  H      -9.879042     -2.888131      5.897719
  H      -9.820124     -2.994535      3.411422
  H      -1.387184     -3.557537      5.532843
  H      -1.350952     -3.527957      9.836944
  H      -2.904959     -5.469564      9.853674
  N      -4.561910     -3.276025      5.154356
  N      -5.329271     -2.617304      6.090199
  H      -6.008339     -3.306667      6.520882
  H      -4.790005     -2.342704      6.934477
  H      -5.784786     -1.778259      5.689825
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668073-HjZ7/orca E -8052.109616149061
  N      -2.597580     -3.837308      2.687663
  C      -2.162117     -4.659059      1.551249
  C      -2.262185     -6.116753      1.940140
  N      -3.516674     -6.346840      2.717698
  C      -4.680844     -6.641689      1.845051
  C      -5.937442     -6.470396      2.671131
  N      -5.766055     -5.295246      3.530137
  Mo     -4.022836     -4.448747      3.932390
  N      -3.036329     -5.567609      5.214485
  C      -2.519819     -6.896595      4.878738
  C      -3.311580     -7.438802      3.712762
  H      -2.629768     -7.575194      5.736238
  H      -1.438625     -6.825117      4.659917
  H      -4.292793     -7.768642      4.072856
  H      -2.809107     -8.292728      3.231729
  H      -6.807956     -6.350045      2.014779
  H      -6.139007     -7.349747      3.308258
  H      -4.675760     -5.925312      1.011635
  H      -4.597370     -7.661396      1.435473
  H      -1.125211     -4.415653      1.270923
  H      -2.791484     -4.425300      0.673661
  H      -1.419283     -6.380310      2.590872
  H      -2.237877     -6.778599      1.060563
  C      -2.085078     -2.526607      2.749635
  C      -0.722243     -2.357613      3.009180
  C      -0.167931     -1.081287      3.144012
  C       1.245963     -0.887721      3.568992
  O       1.924986      0.062588      3.227124
  C       1.784737     -1.932717      4.578846
  O       1.092246     -2.708046      5.190540
  Cl      3.526110     -1.827861      4.814617
  C      -0.961809      0.057693      2.914178
  C      -2.311241     -0.091271      2.645911
  C      -2.898720     -1.371821      2.592148
  C      -4.331394     -1.529067      2.403845
  O      -5.012641     -2.513731      2.620114
  F      -4.960967     -0.406433      1.978057
  C      -6.945294     -4.704400      4.061504
  C      -7.037983     -4.703070      5.461493
  C      -8.034305     -3.996622      6.154352
  C      -8.067217     -3.800745      7.632392
  O      -9.134644     -3.528597      8.196461
  C      -6.791764     -3.877474      8.450231
  O      -5.606241     -3.925787      8.111336
  Cl     -7.157494     -3.903623     10.183440
  C      -9.067266     -3.406970      5.393211
  C      -9.031493     -3.465756      4.012605
  C      -7.963130     -4.067276      3.306237
  C      -8.000895     -3.868914      1.845546
  O      -8.901637     -3.421167      1.197225
  F      -6.835171     -4.236010      1.197987
  C      -2.621602     -5.057203      6.472119
  C      -1.771739     -3.949328      6.483954
  C      -1.358772     -3.369250      7.689346
  C      -0.562570     -2.111767      7.706992
  O       0.322485     -1.875464      8.504697
  C      -1.035087     -1.031223      6.694639
  O      -2.057971     -1.076487      6.063939
  Cl      0.060870      0.361046      6.618301
  C      -1.721757     -3.958719      8.908497
  C      -2.571346     -5.056655      8.911090
  C      -3.063028     -5.599433      7.710182
  C      -4.125147     -6.621705      7.753030
  O      -4.762439     -7.086660      6.845606
  F      -4.391726     -7.036006      9.029260
  H      -0.107196     -3.245702      3.146842
  H      -0.510946      1.046400      2.995251
  H      -2.939809      0.786869      2.503442
  H      -6.292081     -5.286332      6.006862
  H      -9.875610     -2.892054      5.911764
  H      -9.816116     -2.988920      3.424492
  H      -1.407129     -3.545996      5.539731
  H      -1.370421     -3.523212      9.844116
  H      -2.908488     -5.477342      9.856633
  N      -4.536563     -3.250653      5.131697
  N      -5.297799     -2.588730      6.071681
  H      -5.983626     -3.277510      6.498644
  H      -4.745318     -2.326942      6.911083
  H      -5.749608     -1.741189      5.685918
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668073-HjZ7/orca E -8052.114306584572
  N      -2.599060     -3.840828      2.676818
  C      -2.165038     -4.665106      1.541689
  C      -2.264628     -6.121704      1.935922
  N      -3.517606     -6.349341      2.716855
  C      -4.685275     -6.640324      1.847514
  C      -5.939027     -6.465977      2.677335
  N      -5.763258     -5.287721      3.530995
  Mo     -4.014030     -4.449919      3.928127
  N      -3.035572     -5.567454      5.216675
  C      -2.517279     -6.895640      4.877363
  C      -3.311988     -7.439522      3.713915
  H      -2.621638     -7.575236      5.734499
  H      -1.437413     -6.819944      4.653833
  H      -4.292859     -7.767270      4.076797
  H      -2.811155     -8.295137      3.234184
  H      -6.811526     -6.348174      2.023132
  H      -6.138531     -7.342987      3.318344
  H      -4.680716     -5.922404      1.015420
  H      -4.605965     -7.659521      1.435891
  H      -1.128146     -4.422521      1.260674
  H      -2.794721     -4.433140      0.663984
  H      -1.420482     -6.382256      2.586229
  H      -2.241349     -6.787118      1.059003
  C      -2.085066     -2.529122      2.739832
  C      -0.724320     -2.362868      3.011424
  C      -0.168017     -1.087326      3.149119
  C       1.245112     -0.894135      3.577346
  O       1.924425      0.056179      3.235106
  C       1.781982     -1.937148      4.588604
  O       1.088258     -2.708889      5.203406
  Cl      3.524268     -1.835523      4.823128
  C      -0.959021      0.052469      2.915451
  C      -2.306586     -0.094360      2.636386
  C      -2.895603     -1.373582      2.574529
  C      -4.327894     -1.525328      2.369143
  O      -5.016783     -2.504486      2.580013
  F      -4.943797     -0.399214      1.929531
  C      -6.939026     -4.697447      4.071488
  C      -7.030454     -4.702288      5.471734
  C      -8.029702     -3.998975      6.165081
  C      -8.071768     -3.816086      7.643764
  O      -9.138293     -3.544668      8.209361
  C      -6.796330     -3.907113      8.454180
  O      -5.619082     -3.947181      8.088471
  Cl     -7.136629     -3.946318     10.188215
  C      -9.061468     -3.405662      5.405672
  C      -9.025546     -3.458416      4.024999
  C      -7.957616     -4.058660      3.317722
  C      -7.999676     -3.861117      1.856554
  O      -8.901589     -3.409047      1.212635
  F      -6.840469     -4.235569      1.203197
  C      -2.625466     -5.058784      6.476215
  C      -1.786673     -3.942787      6.491294
  C      -1.379519     -3.360734      7.697496
  C      -0.591784     -2.098239      7.714869
  O       0.288704     -1.853859      8.516012
  C      -1.066872     -1.025114      6.697918
  O      -2.094699     -1.071384      6.073968
  Cl      0.031823      0.363854      6.604515
  C      -1.737739     -3.956251      8.915266
  C      -2.576672     -5.062298      8.914962
  C      -3.062428     -5.608118      7.712772
  C      -4.115239     -6.639686      7.753121
  O      -4.749300     -7.107367      6.844749
  F      -4.377453     -7.060216      9.028417
  H      -0.112272     -3.252080      3.155434
  H      -0.507725      1.040569      3.001302
  H      -2.932451      0.784987      2.489776
  H      -6.281968     -5.284287      6.014084
  H      -9.870457     -2.894148      5.926654
  H      -9.810439     -2.980384      3.438271
  H      -1.428535     -3.533440      5.547415
  H      -1.391459     -3.519147      9.852015
  H      -2.911459     -5.487269      9.859433
  N      -4.510773     -3.227243      5.108781
  N      -5.262256     -2.560315      6.054654
  H      -5.954678     -3.247020      6.478505
  H      -4.695733     -2.310949      6.888131
  H      -5.709276     -1.704722      5.682055
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668073-HjZ7/orca E -8052.118395565307
  N      -2.600487     -3.845416      2.663638
  C      -2.168730     -4.672402      1.529466
  C      -2.267670     -6.128001      1.929462
  N      -3.518529     -6.352838      2.715119
  C      -4.690532     -6.639973      1.850005
  C      -5.940965     -6.461370      2.684145
  N      -5.759922     -5.279323      3.531569
  Mo     -4.004223     -4.451320      3.923312
  N      -3.033726     -5.568111      5.218332
  C      -2.513336     -6.895350      4.874835
  C      -3.311671     -7.441139      3.714351
  H      -2.611129     -7.576171      5.731513
  H      -1.435051     -6.815040      4.645774
  H      -4.291982     -7.766646      4.080702
  H      -2.812734     -8.298554      3.235886
  H      -6.815718     -6.346019      2.032443
  H      -6.138518     -7.335390      3.329824
  H      -4.686824     -5.920710      1.019060
  H      -4.615997     -7.658787      1.436626
  H      -1.132045     -4.430683      1.247036
  H      -2.799501     -4.442438      0.652156
  H      -1.421694     -6.385294      2.578672
  H      -2.246337     -6.797260      1.055430
  C      -2.084556     -2.532667      2.728780
  C      -0.726351     -2.369014      3.013899
  C      -0.168461     -1.094148      3.155338
  C       1.243274     -0.901103      3.588642
  O       1.923092      0.049492      3.247247
  C       1.776840     -1.942449      4.601481
  O       1.081092     -2.711800      5.216950
  Cl      3.519888     -1.845087      4.836519
  C      -0.956383      0.046400      2.917192
  C      -2.301676     -0.098358      2.626140
  C      -2.891930     -1.376275      2.555438
  C      -4.323589     -1.522143      2.332921
  O      -5.020445     -2.495482      2.538174
  F      -4.925293     -0.392469      1.879893
  C      -6.931788     -4.688687      4.081225
  C      -7.021542     -4.698929      5.481592
  C      -8.023028     -3.998508      6.175990
  C      -8.073106     -3.829184      7.655615
  O      -9.138336     -3.558662      8.223374
  C      -6.796717     -3.933476      8.457943
  O      -5.628445     -3.964111      8.065385
  Cl     -7.110398     -3.986824     10.193113
  C      -9.053543     -3.400979      5.418794
  C      -9.017859     -3.447857      4.037975
  C      -7.951151     -4.047785      3.329456
  C      -7.998211     -3.852484      1.867651
  O      -8.901009     -3.395790      1.228064
  F      -6.847937     -4.240382      1.207989
  C      -2.628989     -5.061595      6.480232
  C      -1.803775     -3.935883      6.499111
  C      -1.403656     -3.351413      7.706226
  C      -0.628282     -2.081614      7.723205
  O       0.246690     -1.826275      8.527903
  C      -1.109602     -1.017453      6.702227
  O      -2.143662     -1.066528      6.087126
  Cl     -0.012585      0.371235      6.591200
  C      -1.755061     -3.954561      8.922385
  C      -2.580982     -5.070349      8.918795
  C      -3.060312     -5.619291      7.715152
  C      -4.102566     -6.661162      7.752719
  O      -4.733014     -7.131867      6.843289
  F      -4.359279     -7.089206      9.026848
  H      -0.117352     -3.259270      3.164705
  H      -0.504882      1.033901      3.008487
  H      -2.924818      0.782148      2.475234
  H      -6.271266     -5.280496      6.021036
  H      -9.862715     -2.892325      5.942349
  H      -9.802868     -2.968203      3.452801
  H      -1.453132     -3.519419      5.555740
  H      -1.414488     -3.515690      9.860380
  H      -2.912184     -5.500795      9.862049
  N      -4.483667     -3.205705      5.085659
  N      -5.221269     -2.531672      6.038862
  H      -5.920119     -3.214479      6.460954
  H      -4.639782     -2.294000      6.865157
  H      -5.662245     -1.668589      5.677405
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668073-HjZ7/orca E -8052.124755160735
  N      -2.603203     -3.846215      2.650083
  C      -2.171799     -4.677897      1.516004
  C      -2.267532     -6.134218      1.921346
  N      -3.516506     -6.359024      2.712792
  C      -4.694021     -6.644740      1.852119
  C      -5.942172     -6.459803      2.690981
  N      -5.757813     -5.270736      3.532301
  Mo     -3.996137     -4.449495      3.921224
  N      -3.031877     -5.567709      5.223471
  C      -2.507708     -6.896106      4.875291
  C      -3.306857     -7.445855      3.715519
  H      -2.599137     -7.578402      5.731249
  H      -1.430805     -6.809917      4.642279
  H      -4.286551     -7.770629      4.084214
  H      -2.807736     -8.304366      3.239235
  H      -6.818914     -6.348481      2.041306
  H      -6.137684     -7.329783      3.342722
  H      -4.691823     -5.925351      1.021249
  H      -4.623881     -7.663732      1.438513
  H      -1.135764     -4.435363      1.231975
  H      -2.804121     -4.451261      0.639084
  H      -1.419041     -6.386888      2.569108
  H      -2.247179     -6.806916      1.049946
  C      -2.084780     -2.530674      2.713292
  C      -0.728911     -2.369600      3.010211
  C      -0.168952     -1.095554      3.153590
  C       1.242142     -0.902582      3.589962
  O       1.921923      0.048073      3.247527
  C       1.774151     -1.941483      4.604141
  O       1.077456     -2.707300      5.222943
  Cl      3.517906     -1.845847      4.839020
  C      -0.954078      0.045614      2.911293
  C      -2.297568     -0.096978      2.610190
  C      -2.889591     -1.373374      2.531567
  C      -4.321586     -1.512003      2.294193
  O      -5.027902     -2.478651      2.494740
  F      -4.908023     -0.378277      1.828363
  C      -6.929007     -4.681197      4.089545
  C      -7.018149     -4.696439      5.490091
  C      -8.023416     -4.000936      6.185208
  C      -8.082376     -3.846086      7.666390
  O      -9.147545     -3.579700      8.235427
  C      -6.804825     -3.959456      8.462466
  O      -5.645000     -3.976421      8.045374
  Cl     -7.094384     -4.028504     10.198179
  C      -9.053208     -3.401006      5.429652
  C      -9.016523     -3.441651      4.048603
  C      -7.949624     -4.039253      3.339188
  C      -8.001072     -3.844301      1.876859
  O      -8.903619     -3.380137      1.242155
  F      -6.856872     -4.237767      1.211488
  C      -2.630224     -5.065209      6.490198
  C      -1.813751     -3.933194      6.515317
  C      -1.421644     -3.347748      7.724426
  C      -0.653721     -2.073657      7.743162
  O       0.212316     -1.809783      8.555813
  C      -1.127839     -1.019083      6.711258
  O      -2.161661     -1.068446      6.093525
  Cl     -0.022139      0.360815      6.583876
  C      -1.771778     -3.957082      8.937977
  C      -2.588019     -5.079849      8.928825
  C      -3.060028     -5.630087      7.722598
  C      -4.096197     -6.677609      7.755092
  O      -4.723800     -7.147835      6.843292
  F      -4.352538     -7.111503      9.027558
  H      -0.123041     -3.260870      3.167947
  H      -0.502118      1.032518      3.006664
  H      -2.917863      0.784800      2.455274
  H      -6.266389     -5.277101      6.027635
  H      -9.863885     -2.896644      5.955124
  H      -9.801858     -2.961208      3.464561
  H      -1.466423     -3.510940      5.573496
  H      -1.437685     -3.517879      9.878144
  H      -2.919280     -5.514797      9.870011
  N      -4.461879     -3.183201      5.066673
  N      -5.185982     -2.501511      6.027579
  H      -5.890090     -3.180694      6.448277
  H      -4.590196     -2.273124      6.846745
  H      -5.621344     -1.632260      5.674657
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668073-HjZ7/orca E -8052.127306650481
  N      -2.604036     -3.856656      2.631311
  C      -2.176082     -4.691166      1.499109
  C      -2.271895     -6.144970      1.914048
  N      -3.519368     -6.363925      2.709924
  C      -4.700636     -6.644742      1.853131
  C      -5.944428     -6.458769      2.697879
  N      -5.753492     -5.265477      3.530569
  Mo     -3.984916     -4.456078      3.911197
  N      -3.027467     -5.569217      5.221398
  C      -2.500258     -6.895347      4.868925
  C      -3.309644     -7.447655      3.716141
  H      -2.580884     -7.578144      5.725358
  H      -1.426216     -6.803978      4.625127
  H      -4.288503     -7.766222      4.092405
  H      -2.816776     -8.310463      3.241041
  H      -6.824627     -6.351297      2.052390
  H      -6.135130     -7.325627      3.355251
  H      -4.700531     -5.922283      1.024906
  H      -4.634313     -7.662441      1.435731
  H      -1.140271     -4.450289      1.212799
  H      -2.810336     -4.468120      0.622745
  H      -1.421969     -6.393032      2.561716
  H      -2.253607     -6.823942      1.047456
  C      -2.085082     -2.541240      2.701133
  C      -0.733019     -2.381489      3.014613
  C      -0.172642     -1.107597      3.159497
  C       1.236363     -0.913124      3.602790
  O       1.918808      0.033914      3.254620
  C       1.758816     -1.938394      4.634046
  O       1.054338     -2.681823      5.271230
  Cl      3.500638     -1.838047      4.884510
  C      -0.954638      0.033231      2.906794
  C      -2.295596     -0.108748      2.593115
  C      -2.888116     -1.384379      2.509668
  C      -4.319577     -1.520082      2.256225
  O      -5.031657     -2.483508      2.449805
  F      -4.894252     -0.385219      1.776248
  C      -6.917315     -4.671627      4.098694
  C      -7.001665     -4.693424      5.499237
  C      -8.007067     -4.000208      6.198141
  C      -8.069346     -3.859377      7.679501
  O      -9.131146     -3.593229      8.254296
  C      -6.788567     -3.989782      8.462720
  O      -5.638355     -3.998696      8.019303
  Cl     -7.048434     -4.080621     10.199411
  C      -9.036328     -3.393437      5.448232
  C      -9.001890     -3.425070      4.067313
  C      -7.938523     -4.022636      3.353795
  C      -7.996197     -3.822804      1.891784
  O      -8.891927     -3.332655      1.266864
  F      -6.853212     -4.206396      1.219779
  C      -2.638404     -5.064360      6.490536
  C      -1.841605     -3.918539      6.521340
  C      -1.458614     -3.331860      7.732681
  C      -0.704729     -2.049647      7.754362
  O       0.159315     -1.778476      8.567637
  C      -1.186809     -1.000085      6.722846
  O      -2.231181     -1.044811      6.120524
  Cl     -0.057221      0.353921      6.542505
  C      -1.799625     -3.951984      8.943478
  C      -2.599490     -5.086349      8.929079
  C      -3.062184     -5.639544      7.720400
  C      -4.085907     -6.698872      7.748077
  O      -4.711683     -7.168722      6.834669
  F      -4.339853     -7.138988      9.019105
  H      -0.129801     -3.273121      3.180769
  H      -0.502981      1.020053      3.004722
  H      -2.913425      0.773439      2.430857
  H      -6.248106     -5.275647      6.031939
  H      -9.845078     -2.890919      5.978557
  H      -9.786676     -2.939128      3.487082
  H      -1.501281     -3.487574      5.581028
  H      -1.472284     -3.511992      9.885686
  H      -2.926216     -5.529033      9.868292
  N      -4.432487     -3.168965      5.039663
  N      -5.134504     -2.481664      6.014526
  H      -5.845465     -3.155779      6.434806
  H      -4.521420     -2.269457      6.825239
  H      -5.562063     -1.603145      5.675049
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668073-HjZ7/orca E -8052.129130159444
  N      -2.602526     -3.865639      2.609840
  C      -2.180223     -4.703678      1.479323
  C      -2.276380     -6.154773      1.904963
  N      -3.521511     -6.366535      2.707400
  C      -4.707470     -6.642704      1.855707
  C      -5.946138     -6.454744      2.706930
  N      -5.746884     -5.257568      3.530524
  Mo     -3.970771     -4.460376      3.899469
  N      -3.018927     -5.568602      5.217399
  C      -2.489397     -6.892344      4.860651
  C      -3.310781     -7.447125      3.716920
  H      -2.557950     -7.575255      5.717799
  H      -1.418822     -6.796276      4.604273
  H      -4.288221     -7.758709      4.102435
  H      -2.825461     -8.314652      3.242629
  H      -6.830310     -6.350063      2.066272
  H      -6.132317     -7.318285      3.369920
  H      -4.709822     -5.917637      1.029786
  H      -4.645627     -7.659281      1.434931
  H      -1.145088     -4.465048      1.188754
  H      -2.817876     -4.484642      0.604526
  H      -1.424233     -6.398329      2.551346
  H      -2.261954     -6.840585      1.043703
  C      -2.083699     -2.549277      2.686380
  C      -0.736122     -2.386863      3.017306
  C      -0.179519     -1.110990      3.164663
  C       1.224764     -0.910423      3.620192
  O       1.907388      0.037029      3.273145
  C       1.739921     -1.928324      4.660946
  O       1.032626     -2.678633      5.286574
  Cl      3.483837     -1.844137      4.905964
  C      -0.960468      0.027406      2.899985
  C      -2.297517     -0.117525      2.571726
  C      -2.886876     -1.394015      2.484500
  C      -4.317058     -1.529718      2.217337
  O      -5.032265     -2.490780      2.406456
  F      -4.883128     -0.395229      1.724622
  C      -6.902166     -4.657588      4.108864
  C      -6.981046     -4.680485      5.509111
  C      -7.984113     -3.984575      6.210039
  C      -8.048005     -3.851318      7.690787
  O      -9.105520     -3.580229      8.270285
  C      -6.764654     -3.995678      8.461734
  O      -5.624279     -4.000844      7.995276
  Cl     -6.996885     -4.100926     10.199322
  C      -9.011811     -3.371275      5.464168
  C      -8.981880     -3.401475      4.083477
  C      -7.924675     -4.005543      3.367633
  C      -7.993739     -3.817748      1.904152
  O      -8.895536     -3.334560      1.282494
  F      -6.882764     -4.264822      1.219010
  C      -2.647175     -5.068494      6.492488
  C      -1.869207     -3.910629      6.534029
  C      -1.494721     -3.328010      7.749254
  C      -0.755554     -2.037809      7.776167
  O       0.098985     -1.755937      8.596586
  C      -1.245777     -0.994504      6.744850
  O      -2.305812     -1.031129      6.168177
  Cl     -0.128036      0.368408      6.563640
  C      -1.827743     -3.962631      8.954956
  C      -2.612068     -5.107847      8.930610
  C      -3.065538     -5.658920      7.717049
  C      -4.078173     -6.728577      7.735227
  O      -4.698948     -7.196917      6.817591
  F      -4.324698     -7.185665      9.001852
  H      -0.133501     -3.276958      3.193848
  H      -0.511947      1.015279      3.001184
  H      -2.915090      0.763298      2.401641
  H      -6.226769     -5.264155      6.038482
  H      -9.816927     -2.866491      5.997849
  H      -9.766702     -2.912916      3.505612
  H      -1.534962     -3.468055      5.597063
  H      -1.507194     -3.525712      9.900867
  H      -2.934965     -5.561349      9.865945
  N      -4.398945     -3.153487      5.011205
  N      -5.077035     -2.456388      5.997010
  H      -5.794745     -3.122052      6.420140
  H      -4.448190     -2.257954      6.797694
  H      -5.495438     -1.570562      5.666712
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668073-HjZ7/orca E -8052.124047966135
  N      -2.594453     -3.837173      2.594901
  C      -2.159578     -4.698610      1.450264
  C      -2.251870     -6.168985      1.879054
  N      -3.510301     -6.394663      2.686772
  C      -4.709388     -6.674953      1.826004
  C      -5.962318     -6.474339      2.682939
  N      -5.768925     -5.253644      3.522219
  Mo     -3.983254     -4.436579      3.907226
  N      -3.019402     -5.573887      5.246740
  C      -2.479654     -6.922047      4.875502
  C      -3.295698     -7.485149      3.711440
  H      -2.552013     -7.607207      5.730573
  H      -1.408215     -6.821773      4.624928
  H      -4.274310     -7.800569      4.091632
  H      -2.803890     -8.350370      3.240269
  H      -6.845636     -6.368919      2.038923
  H      -6.150483     -7.335496      3.348029
  H      -4.711379     -5.950657      0.999314
  H      -4.647887     -7.691855      1.406557
  H      -1.124477     -4.456941      1.163003
  H      -2.795982     -4.484080      0.573734
  H      -1.399918     -6.408271      2.527575
  H      -2.231353     -6.852906      1.016597
  C      -2.067051     -2.500840      2.663324
  C      -0.719718     -2.345955      2.993467
  C      -0.158190     -1.075539      3.148908
  C       1.247043     -0.893781      3.604999
  O       1.940811      0.049817      3.271453
  C       1.746231     -1.934888      4.630885
  O       1.026694     -2.691850      5.234626
  Cl      3.492473     -1.890151      4.872268
  C      -0.934505      0.067491      2.895631
  C      -2.272934     -0.068449      2.567866
  C      -2.874661     -1.338645      2.467417
  C      -4.318085     -1.446791      2.197658
  O      -5.060330     -2.396237      2.372478
  F      -4.857206     -0.295157      1.714132
  C      -6.941063     -4.652353      4.103543
  C      -7.019159     -4.672806      5.505868
  C      -8.028730     -3.980766      6.202626
  C      -8.099964     -3.849061      7.684214
  O      -9.162170     -3.586173      8.257590
  C      -6.820805     -3.986916      8.463627
  O      -5.679207     -3.981807      8.004315
  Cl     -7.063673     -4.098731     10.198894
  C      -9.057151     -3.373759      5.452227
  C      -9.024920     -3.408182      4.071129
  C      -7.964046     -4.010364      3.359796
  C      -8.025343     -3.839640      1.894080
  O      -8.931234     -3.382525      1.258900
  F      -6.921425     -4.322668      1.223515
  C      -2.631014     -5.094129      6.550200
  C      -1.847486     -3.939098      6.578723
  C      -1.459147     -3.347350      7.779300
  C      -0.721528     -2.054112      7.777686
  O       0.138388     -1.762344      8.589187
  C      -1.215330     -1.019357      6.733068
  O      -2.277702     -1.047097      6.158553
  Cl     -0.098192      0.344786      6.553951
  C      -1.779920     -3.975293      8.993071
  C      -2.565951     -5.122709      8.984682
  C      -3.037581     -5.681351      7.779657
  C      -4.053950     -6.747784      7.816056
  O      -4.686578     -7.220913      6.909163
  F      -4.283518     -7.199802      9.087840
  H      -0.121139     -3.239612      3.166258
  H      -0.481804      1.052494      3.004956
  H      -2.884228      0.818302      2.406506
  H      -6.263569     -5.251790      6.038758
  H      -9.866594     -2.872269      5.982418
  H      -9.811641     -2.926642      3.490190
  H      -1.524452     -3.500345      5.635500
  H      -1.448983     -3.532768      9.932713
  H      -2.877914     -5.569669      9.926769
  N      -4.425448     -3.128148      5.025455
  N      -5.116213     -2.427628      6.015517
  H      -5.832600     -3.095696      6.432142
  H      -4.493588     -2.228078      6.818649
  H      -5.534368     -1.543353      5.682774
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668073-HjZ7/orca E -8052.127201664478
  N      -2.595687     -3.844694      2.569670
  C      -2.169632     -4.711035      1.430168
  C      -2.255918     -6.175593      1.872559
  N      -3.505535     -6.395648      2.692366
  C      -4.710076     -6.682609      1.844836
  C      -5.954424     -6.479364      2.709502
  N      -5.757024     -5.248586      3.526805
  Mo     -3.966712     -4.437846      3.895548
  N      -3.004666     -5.565199      5.242194
  C      -2.459956     -6.907883      4.872391
  C      -3.282203     -7.478152      3.720015
  H      -2.520327     -7.591008      5.729736
  H      -1.391972     -6.800222      4.611833
  H      -4.257606     -7.791156      4.109680
  H      -2.792874     -8.345913      3.251004
  H      -6.843856     -6.386919      2.072712
  H      -6.131317     -7.331796      3.388450
  H      -4.720314     -5.962391      1.014802
  H      -4.650259     -7.701533      1.430294
  H      -1.137184     -4.469416      1.133819
  H      -2.813760     -4.504611      0.557694
  H      -1.398228     -6.406443      2.516247
  H      -2.241497     -6.867854      1.016739
  C      -2.072461     -2.507434      2.630056
  C      -0.728998     -2.344666      2.970791
  C      -0.174278     -1.069955      3.121674
  C       1.226287     -0.877110      3.587972
  O       1.917490      0.068044      3.253117
  C       1.727979     -1.916826      4.613085
  O       1.009695     -2.672876      5.219201
  Cl      3.470849     -1.848997      4.874699
  C      -0.953160      0.067497      2.852796
  C      -2.287916     -0.076988      2.513797
  C      -2.882289     -1.350812      2.419271
  C      -4.323596     -1.466264      2.146721
  O      -5.063328     -2.413387      2.330384
  F      -4.862751     -0.319380      1.651175
  C      -6.922331     -4.643914      4.114868
  C      -6.993844     -4.661781      5.517441
  C      -7.999998     -3.968284      6.217661
  C      -8.066735     -3.837235      7.700545
  O      -9.124987     -3.570709      8.278925
  C      -6.780646     -3.965613      8.469845
  O      -5.647631     -3.953139      7.989664
  Cl     -6.995071     -4.072345     10.207586
  C      -9.030715     -3.360820      5.471260
  C      -9.004187     -3.395346      4.089732
  C      -7.947836     -4.000548      3.374406
  C      -8.017911     -3.830111      1.908564
  O      -8.911511     -3.336999      1.282890
  F      -6.912217     -4.297196      1.230560
  C      -2.643527     -5.097431      6.554073
  C      -1.871271     -3.936054      6.614221
  C      -1.503576     -3.363201      7.831251
  C      -0.775536     -2.065786      7.860443
  O       0.050362     -1.767113      8.704610
  C      -1.243746     -1.035909      6.803737
  O      -2.287446     -1.076535      6.195933
  Cl     -0.125685      0.328772      6.641700
  C      -1.837113     -4.014365      9.029140
  C      -2.612097     -5.167903      8.988696
  C      -3.060330     -5.709945      7.767270
  C      -4.068374     -6.784217      7.769494
  O      -4.683938     -7.244930      6.844657
  F      -4.307353     -7.266711      9.028361
  H      -0.128566     -3.234362      3.157074
  H      -0.506048      1.055389      2.958969
  H      -2.902322      0.805607      2.341896
  H      -6.235758     -5.239505      6.047156
  H      -9.836872     -2.857678      6.004865
  H      -9.791959     -2.911966      3.511786
  H      -1.538770     -3.478734      5.683273
  H      -1.523464     -3.585999      9.981154
  H      -2.934126     -5.634090      9.917983
  N      -4.393403     -3.111739      4.995026
  N      -5.064986     -2.397283      5.986064
  H      -5.780532     -3.058529      6.415111
  H      -4.427634     -2.193756      6.776720
  H      -5.483555     -1.514516      5.650958
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668073-HjZ7/orca E -8052.130490507366
  N      -2.604034     -3.850658      2.551316
  C      -2.187241     -4.714974      1.414910
  C      -2.265543     -6.173539      1.864982
  N      -3.503637     -6.391719      2.696311
  C      -4.711915     -6.683877      1.861370
  C      -5.947972     -6.480568      2.731215
  N      -5.749413     -5.243227      3.527594
  Mo     -3.955531     -4.441991      3.886306
  N      -2.998634     -5.561103      5.235707
  C      -2.444144     -6.893186      4.863394
  C      -3.270153     -7.468809      3.721765
  H      -2.487171     -7.577775      5.720242
  H      -1.380737     -6.771719      4.591772
  H      -4.241668     -7.782344      4.119815
  H      -2.781210     -8.336349      3.251880
  H      -6.842444     -6.400515      2.100492
  H      -6.114057     -7.325242      3.422161
  H      -4.729593     -5.965728      1.029815
  H      -4.653182     -7.703821      1.449365
  H      -1.157556     -4.471681      1.110722
  H      -2.839281     -4.513372      0.547549
  H      -1.401407     -6.397256      2.502225
  H      -2.257255     -6.871112      1.013504
  C      -2.082740     -2.517334      2.609705
  C      -0.745383     -2.355498      2.971182
  C      -0.194300     -1.080719      3.136146
  C       1.200112     -0.886380      3.622519
  O       1.889296      0.066211      3.303831
  C       1.694596     -1.927150      4.649305
  O       0.972324     -2.678919      5.256005
  Cl      3.429640     -1.830029      4.952194
  C      -0.970625      0.055922      2.856241
  C      -2.299467     -0.089743      2.491871
  C      -2.889833     -1.364484      2.387508
  C      -4.328448     -1.484422      2.106386
  O      -5.067993     -2.428456      2.293478
  F      -4.864445     -0.338956      1.602375
  C      -6.909986     -4.640425      4.121440
  C      -6.980642     -4.660291      5.523865
  C      -7.985446     -3.967440      6.226825
  C      -8.052396     -3.840835      7.712286
  O      -9.110649     -3.581433      8.293340
  C      -6.760615     -3.955282      8.475594
  O      -5.634856     -3.930738      7.975786
  Cl     -6.950299     -4.058553     10.214849
  C      -9.014636     -3.355570      5.482838
  C      -8.988883     -3.385609      4.100621
  C      -7.935845     -3.993730      3.383050
  C      -8.011931     -3.822663      1.916779
  O      -8.898513     -3.308339      1.298462
  F      -6.926037     -4.319205      1.229180
  C      -2.649078     -5.091189      6.544364
  C      -1.889555     -3.922046      6.618920
  C      -1.527667     -3.360465      7.845162
  C      -0.807118     -2.059807      7.892024
  O       0.011004     -1.761098      8.744579
  C      -1.259525     -1.035277      6.827258
  O      -2.303586     -1.072283      6.217394
  Cl     -0.090886      0.273900      6.590696
  C      -1.854654     -4.029904      9.034555
  C      -2.619619     -5.187912      8.978884
  C      -3.061621     -5.719184      7.750768
  C      -4.063067     -6.798293      7.738810
  O      -4.689606     -7.236203      6.810134
  F      -4.310879     -7.288223      8.993189
  H      -0.148191     -3.245444      3.165915
  H      -0.526815      1.044402      2.971465
  H      -2.912611      0.792173      2.312178
  H      -6.222363     -5.239030      6.050884
  H      -9.818601     -2.851128      6.018624
  H      -9.775134     -2.897567      3.524476
  H      -1.559555     -3.453008      5.693404
  H      -1.544740     -3.611230      9.992085
  H      -2.939071     -5.668031      9.902012
  N      -4.368130     -3.101463      4.969219
  N      -5.018964     -2.371183      5.958773
  H      -5.734958     -3.025110      6.399079
  H      -4.366035     -2.162088      6.737209
  H      -5.437949     -1.490228      5.619243
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668073-HjZ7/orca E -8052.133217314849
  N      -2.612345     -3.862505      2.535134
  C      -2.206511     -4.724434      1.401203
  C      -2.278339     -6.177136      1.857496
  N      -3.504816     -6.392514      2.700418
  C      -4.716882     -6.689806      1.878515
  C      -5.944610     -6.483354      2.752693
  N      -5.744747     -5.238958      3.526135
  Mo     -3.946807     -4.449890      3.877192
  N      -2.996619     -5.562166      5.228491
  C      -2.433377     -6.883617      4.854596
  C      -3.261892     -7.464567      3.723302
  H      -2.458983     -7.568940      5.711292
  H      -1.374543     -6.749136      4.572104
  H      -4.229831     -7.779140      4.128687
  H      -2.772792     -8.331629      3.252608
  H      -6.843688     -6.415830      2.127656
  H      -6.101246     -7.319065      3.456540
  H      -4.741066     -5.975546      1.043827
  H      -4.660364     -7.711713      1.471147
  H      -1.179584     -4.480397      1.088454
  H      -2.866771     -4.526564      0.539395
  H      -1.407778     -6.395344      2.487748
  H      -2.277291     -6.879377      1.009875
  C      -2.090750     -2.533644      2.593500
  C      -0.759372     -2.372614      2.976291
  C      -0.212311     -1.097058      3.155096
  C       1.173834     -0.898373      3.665707
  O       1.860313      0.061370      3.362452
  C       1.659741     -1.934387      4.701396
  O       0.936506     -2.695402      5.294666
  Cl      3.391055     -1.828665      5.023798
  C      -0.984747      0.038526      2.860878
  C      -2.306397     -0.108082      2.469740
  C      -2.893323     -1.383512      2.357633
  C      -4.328816     -1.506408      2.067223
  O      -5.069017     -2.446277      2.258717
  F      -4.860073     -0.362858      1.552286
  C      -6.900111     -4.637172      4.124268
  C      -6.970578     -4.661642      5.526331
  C      -7.973372     -3.970475      6.232617
  C      -8.039309     -3.850573      7.720237
  O      -9.098377     -3.605790      8.304958
  C      -6.741996     -3.950701      8.478120
  O      -5.623134     -3.914261      7.962525
  Cl     -6.911803     -4.051531     10.218183
  C      -8.999941     -3.351151      5.492392
  C      -8.972822     -3.371331      4.109557
  C      -7.923100     -3.981421      3.389124
  C      -7.998209     -3.797157      1.923640
  O      -8.862108     -3.234892      1.315395
  F      -6.912386     -4.285656      1.231497
  C      -2.654262     -5.089079      6.531133
  C      -1.905518     -3.913855      6.608899
  C      -1.540903     -3.356476      7.837672
  C      -0.825474     -2.053237      7.889278
  O      -0.010569     -1.751780      8.744812
  C      -1.290322     -1.025525      6.836697
  O      -2.364048     -1.037217      6.277213
  Cl     -0.141249      0.300465      6.607598
  C      -1.854149     -4.037195      9.024496
  C      -2.613508     -5.197735      8.965469
  C      -3.059466     -5.723752      7.736510
  C      -4.058588     -6.804020      7.722959
  O      -4.687033     -7.238714      6.793867
  F      -4.286843     -7.314931      8.972838
  H      -0.165879     -3.262769      3.179996
  H      -0.544185      1.027575      2.984331
  H      -2.917103      0.773245      2.279237
  H      -6.212725     -5.242949      6.050223
  H      -9.801302     -2.845453      6.031026
  H      -9.755044     -2.873821      3.536005
  H      -1.581254     -3.441127      5.683819
  H      -1.540373     -3.623500      9.982914
  H      -2.925536     -5.685397      9.887240
  N      -4.346419     -3.095962      4.945064
  N      -4.977279     -2.351989      5.933487
  H      -5.692568     -2.999102      6.384186
  H      -4.310242     -2.137129      6.700286
  H      -5.397427     -1.473362      5.589387
