78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.312209289319
  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      -5.774364     -3.145719      6.589410
  H      -6.725605     -3.440640      6.810165
  H      -5.343876     -2.443538      7.191234
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.410054053619
  N      -2.648557     -3.914445      2.751625
  C      -2.188998     -4.669202      1.599874
  C      -2.281360     -6.133479      1.992372
  N      -3.534910     -6.317569      2.763618
  C      -4.636774     -6.674979      1.841697
  C      -5.938201     -6.503096      2.615869
  N      -5.702651     -5.361954      3.466502
  Mo     -4.094539     -4.448236      3.943422
  N      -3.075953     -5.503242      5.166313
  C      -2.566070     -6.852710      4.925158
  C      -3.340988     -7.412829      3.744083
  H      -2.701621     -7.497074      5.800112
  H      -1.483156     -6.783933      4.733438
  H      -4.312841     -7.761721      4.105521
  H      -2.812549     -8.251305      3.275696
  H      -6.781873     -6.352733      1.934081
  H      -6.179392     -7.379663      3.237645
  H      -4.626778     -5.975405      0.999346
  H      -4.513815     -7.699454      1.471866
  H      -1.162535     -4.403862      1.324157
  H      -2.839126     -4.437223      0.739923
  H      -1.426330     -6.387938      2.625752
  H      -2.273112     -6.785233      1.111984
  C      -2.161079     -2.614734      2.863124
  C      -0.803785     -2.395948      3.054051
  C      -0.288663     -1.102281      3.108653
  C       1.115002     -0.845291      3.492748
  O       1.761483      0.120958      3.120340
  C       1.674758     -1.834978      4.496606
  O       1.026324     -2.658400      5.104243
  Cl      3.381723     -1.622636      4.784491
  C      -1.128492     -0.005630      2.832162
  C      -2.476051     -0.194995      2.628957
  C      -3.030819     -1.491547      2.696404
  C      -4.426236     -1.750074      2.634572
  O      -4.973065     -2.831021      2.923388
  F      -5.253305     -0.720210      2.365819
  C      -6.755482     -4.608934      3.973236
  C      -6.863344     -4.557638      5.372841
  C      -7.871307     -3.816476      6.020185
  C      -7.979372     -3.725981      7.516989
  O      -9.036650     -3.469842      8.089355
  C      -6.693486     -3.873975      8.322703
  O      -5.520685     -3.834763      7.855182
  Cl     -6.955603     -4.036087     10.024567
  C      -8.834411     -3.166693      5.227008
  C      -8.741404     -3.203716      3.851778
  C      -7.695868     -3.883452      3.191356
  C      -7.632197     -3.700654      1.742014
  O      -8.435122     -3.199442      1.017688
  F      -6.448353     -4.143483      1.181475
  C      -2.603385     -4.976815      6.391052
  C      -1.653742     -3.955740      6.382811
  C      -1.199272     -3.393411      7.582482
  C      -0.381538     -2.154124      7.609566
  O       0.506495     -1.925686      8.410280
  C      -0.869323     -1.095037      6.642613
  O      -1.845630     -1.166751      5.930307
  Cl      0.060323      0.385125      6.722426
  C      -1.598994     -3.944466      8.803880
  C      -2.529449     -4.962429      8.828712
  C      -3.077762     -5.459340      7.639970
  C      -4.216665     -6.371365      7.671544
  O      -4.874630     -6.780074      6.756125
  F      -4.563932     -6.746595      8.933155
  H      -0.144120     -3.247516      3.155686
  H      -0.695920      0.985615      2.817240
  H      -3.131838      0.646459      2.449683
  H      -6.227860     -5.222847      5.947661
  H      -9.636349     -2.632512      5.718252
  H      -9.468072     -2.683291      3.241404
  H      -1.242639     -3.606603      5.442282
  H      -1.199700     -3.536253      9.722536
  H      -2.870333     -5.362041      9.774267
  N      -5.125435     -3.613566      5.595351
  N      -5.713912     -3.089954      6.565477
  H      -6.669942     -3.360828      6.785220
  H      -5.268500     -2.369472      7.148404
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.476608133648
  N      -2.639066     -3.909935      2.745998
  C      -2.175598     -4.674140      1.597702
  C      -2.276507     -6.137994      1.991203
  N      -3.539412     -6.323918      2.756926
  C      -4.640131     -6.682227      1.830436
  C      -5.943697     -6.511074      2.599424
  N      -5.721134     -5.366160      3.452047
  Mo     -4.102182     -4.448802      3.933570
  N      -3.082907     -5.513845      5.173615
  C      -2.581285     -6.866811      4.925080
  C      -3.352166     -7.420911      3.741312
  H      -2.722190     -7.513227      5.799330
  H      -1.496280     -6.805097      4.733225
  H      -4.328338     -7.766675      4.096273
  H      -2.823038     -8.261652      3.273514
  H      -6.784887     -6.362697      1.912621
  H      -6.184936     -7.389215      3.221196
  H      -4.626397     -5.983439      0.986317
  H      -4.514090     -7.708850      1.462017
  H      -1.145269     -4.411534      1.327330
  H      -2.820148     -4.444998      0.730746
  H      -1.426240     -6.393857      2.631987
  H      -2.264479     -6.792820      1.110692
  C      -2.156886     -2.600798      2.866745
  C      -0.801982     -2.368505      3.081208
  C      -0.296461     -1.066274      3.143799
  C       1.097104     -0.789377      3.556503
  O       1.739273      0.188006      3.185417
  C       1.653082     -1.757258      4.589819
  O       1.004020     -2.580489      5.202582
  Cl      3.357327     -1.511410      4.912528
  C      -1.140477      0.025157      2.847788
  C      -2.484212     -0.176279      2.624936
  C      -3.030831     -1.478174      2.688515
  C      -4.425250     -1.738652      2.613133
  O      -4.975486     -2.818785      2.900422
  F      -5.247852     -0.707409      2.332562
  C      -6.788271     -4.620903      3.950047
  C      -6.901511     -4.567539      5.354228
  C      -7.920024     -3.838097      6.011593
  C      -8.023194     -3.742448      7.529693
  O      -9.092865     -3.492345      8.094856
  C      -6.734587     -3.857216      8.366480
  O      -5.519769     -3.807253      7.904661
  Cl     -7.002642     -3.998040     10.066638
  C      -8.891979     -3.198855      5.213355
  C      -8.794653     -3.238018      3.837331
  C      -7.736379     -3.908929      3.170245
  C      -7.688050     -3.722454      1.718375
  O      -8.511682     -3.226859      1.004048
  F      -6.506786     -4.152892      1.135867
  C      -2.601675     -4.996632      6.401431
  C      -1.629511     -3.995661      6.374702
  C      -1.141893     -3.434495      7.562930
  C      -0.283805     -2.221357      7.562386
  O       0.625804     -2.017789      8.351659
  C      -0.738828     -1.152135      6.582000
  O      -1.722226     -1.197649      5.881956
  Cl      0.264314      0.289853      6.622186
  C      -1.539598     -3.965070      8.796403
  C      -2.494772     -4.963907      8.841937
  C      -3.071674     -5.463568      7.663385
  C      -4.228559     -6.357240      7.735817
  O      -4.922296     -6.776508      6.845886
  F      -4.546402     -6.703830      9.019090
  H      -0.136981     -3.217150      3.196711
  H      -0.715065      1.023042      2.839014
  H      -3.145782      0.662460      2.435591
  H      -6.265748     -5.227789      5.935599
  H      -9.703065     -2.670526      5.702942
  H      -9.529265     -2.725297      3.224914
  H      -1.220107     -3.664598      5.424323
  H      -1.115933     -3.558503      9.708829
  H      -2.831435     -5.348751      9.798255
  N      -5.123818     -3.593066      5.560315
  N      -5.689930     -3.029269      6.516169
  H      -6.656033     -3.274442      6.731572
  H      -5.234067     -2.292874      7.078436
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.525824565307
  N      -2.621207     -3.904750      2.723599
  C      -2.168317     -4.675951      1.573381
  C      -2.272391     -6.137247      1.969024
  N      -3.534759     -6.323100      2.741176
  C      -4.642664     -6.680452      1.819219
  C      -5.942746     -6.510559      2.593291
  N      -5.728256     -5.363239      3.448727
  Mo     -4.091712     -4.444588      3.923011
  N      -3.064120     -5.518203      5.174160
  C      -2.565230     -6.871095      4.912364
  C      -3.341964     -7.419896      3.729049
  H      -2.707046     -7.522474      5.784583
  H      -1.479093     -6.813388      4.717022
  H      -4.318724     -7.763682      4.086216
  H      -2.815630     -8.261761      3.256547
  H      -6.786348     -6.363128      1.907976
  H      -6.179181     -7.391202      3.215210
  H      -4.631271     -5.981257      0.974362
  H      -4.516865     -7.708454      1.449796
  H      -1.136488     -4.417947      1.298556
  H      -2.815019     -4.447373      0.706143
  H      -1.420745     -6.394685      2.608677
  H      -2.266043     -6.795680      1.089148
  C      -2.134947     -2.598196      2.846326
  C      -0.775830     -2.384609      3.046612
  C      -0.250099     -1.091368      3.116421
  C       1.155774     -0.854292      3.509045
  O       1.814786      0.120005      3.147210
  C       1.708018     -1.869236      4.501787
  O       1.049588     -2.702722      5.095336
  Cl      3.431724     -1.679776      4.799159
  C      -1.085037      0.016904      2.847093
  C      -2.435896     -0.167377      2.636848
  C      -2.999385     -1.464928      2.687449
  C      -4.399191     -1.710939      2.617957
  O      -4.962697     -2.787996      2.895696
  F      -5.209259     -0.666077      2.347640
  C      -6.804412     -4.626530      3.948203
  C      -6.907056     -4.573994      5.355630
  C      -7.920639     -3.856047      6.029270
  C      -7.999709     -3.755881      7.556873
  O      -9.070593     -3.509236      8.124387
  C      -6.709319     -3.842975      8.403811
  O      -5.475207     -3.787401      7.955895
  Cl     -6.975104     -3.961424     10.102385
  C      -8.909551     -3.222955      5.239712
  C      -8.825472     -3.263324      3.863328
  C      -7.764632     -3.926916      3.180150
  C      -7.741803     -3.738599      1.727027
  O      -8.586560     -3.248460      1.029115
  F      -6.568768     -4.161651      1.118624
  C      -2.595605     -4.992253      6.406652
  C      -1.657148     -3.954171      6.399459
  C      -1.208556     -3.383556      7.601645
  C      -0.405872     -2.132046      7.637089
  O       0.479180     -1.910056      8.451182
  C      -0.891787     -1.048634      6.675731
  O      -1.859441     -1.113304      5.959543
  Cl      0.052516      0.439174      6.783425
  C      -1.599203     -3.942095      8.826292
  C      -2.517121     -4.977759      8.851133
  C      -3.063477     -5.486529      7.660364
  C      -4.188854     -6.424721      7.720056
  O      -4.862128     -6.871493      6.825828
  F      -4.497671     -6.789193      9.005477
  H      -0.121006     -3.245957      3.145316
  H      -0.646692      1.011878      2.845148
  H      -3.090322      0.683735      2.464700
  H      -6.265997     -5.231053      5.936302
  H      -9.721375     -2.698514      5.737923
  H      -9.572480     -2.756056      3.257499
  H      -1.248702     -3.592014      5.456815
  H      -1.203269     -3.525737      9.749795
  H      -2.851713     -5.383882      9.801621
  N      -5.085859     -3.569357      5.530111
  N      -5.626237     -2.973699      6.471104
  H      -6.605402     -3.193441      6.689753
  H      -5.158428     -2.227877      7.010183
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.565128793257
  N      -2.610631     -3.896848      2.715059
  C      -2.159886     -4.675213      1.567293
  C      -2.269962     -6.135760      1.962375
  N      -3.536499     -6.324854      2.732069
  C      -4.646409     -6.681686      1.810469
  C      -5.945821     -6.514682      2.584900
  N      -5.745494     -5.364652      3.443782
  Mo     -4.094244     -4.443288      3.915325
  N      -3.063024     -5.525302      5.179108
  C      -2.570259     -6.878997      4.907607
  C      -3.346098     -7.421925      3.722949
  H      -2.714851     -7.533666      5.777930
  H      -1.483162     -6.827390      4.710217
  H      -4.325797     -7.762819      4.076129
  H      -2.820938     -8.264979      3.248790
  H      -6.789318     -6.369859      1.898153
  H      -6.178076     -7.397964      3.205884
  H      -4.634164     -5.982415      0.964969
  H      -4.518420     -7.710520      1.440744
  H      -1.125424     -4.420812      1.294798
  H      -2.802825     -4.447870      0.695748
  H      -1.421765     -6.395304      2.606664
  H      -2.262478     -6.796407      1.082777
  C      -2.127158     -2.588783      2.842633
  C      -0.768941     -2.374952      3.056035
  C      -0.240615     -1.081487      3.131795
  C       1.161884     -0.843568      3.537974
  O       1.821240      0.131688      3.176350
  C       1.712532     -1.847409      4.546525
  O       1.056920     -2.675619      5.148337
  Cl      3.439364     -1.643529      4.855782
  C      -1.073068      0.028095      2.854029
  C      -2.423328     -0.156463      2.635188
  C      -2.989438     -1.453573      2.681343
  C      -4.391092     -1.694492      2.606971
  O      -4.962769     -2.767782      2.881034
  F      -5.192788     -0.643282      2.331168
  C      -6.835581     -4.640616      3.940023
  C      -6.931509     -4.588846      5.349366
  C      -7.943478     -3.884940      6.033943
  C      -8.008168     -3.776209      7.564966
  O      -9.082785     -3.535538      8.129482
  C      -6.720818     -3.828049      8.422072
  O      -5.479625     -3.762214      7.998728
  Cl     -6.998254     -3.918909     10.119979
  C      -8.948478     -3.262158      5.250508
  C      -8.873922     -3.304067      3.874770
  C      -7.808287     -3.956206      3.180115
  C      -7.805492     -3.767570      1.726689
  O      -8.666642     -3.287065      1.041586
  F      -6.636902     -4.180099      1.100783
  C      -2.593836     -4.996502      6.410092
  C      -1.649167     -3.963528      6.399225
  C      -1.193772     -3.393653      7.600416
  C      -0.373288     -2.153586      7.636893
  O       0.512945     -1.949109      8.453441
  C      -0.831905     -1.055246      6.669551
  O      -1.794965     -1.100691      5.949274
  Cl      0.158474      0.410899      6.776002
  C      -1.588707     -3.945022      8.827710
  C      -2.514238     -4.974681      8.855256
  C      -3.063588     -5.485227      7.665531
  C      -4.193443     -6.420343      7.735307
  O      -4.872952     -6.874051      6.850364
  F      -4.494649     -6.774902      9.028828
  H      -0.116993     -3.239043      3.161055
  H      -0.634438      1.024607      2.856854
  H      -3.076815      0.696882      2.460902
  H      -6.284299     -5.240405      5.930740
  H      -9.763118     -2.744324      5.754422
  H      -9.632196     -2.805234      3.273471
  H      -1.237111     -3.607002      5.454809
  H      -1.188444     -3.528817      9.751286
  H      -2.851887     -5.375746      9.808113
  N      -5.063359     -3.545673      5.491071
  N      -5.589133     -2.919911      6.411691
  H      -6.581291     -3.114079      6.626086
  H      -5.114829     -2.163484      6.930069
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.597659862899
  N      -2.596836     -3.890514      2.706322
  C      -2.150611     -4.676394      1.561078
  C      -2.266547     -6.135862      1.956259
  N      -3.535782     -6.326202      2.724499
  C      -4.649347     -6.681234      1.805534
  C      -5.947411     -6.514698      2.581544
  N      -5.759347     -5.361784      3.442874
  Mo     -4.092151     -4.440754      3.908241
  N      -3.059307     -5.531347      5.184165
  C      -2.572066     -6.884517      4.903786
  C      -3.347270     -7.422123      3.718707
  H      -2.720139     -7.542162      5.772144
  H      -1.484210     -6.839495      4.705195
  H      -4.329722     -7.759231      4.068535
  H      -2.824465     -8.267002      3.243601
  H      -6.791048     -6.372346      1.894072
  H      -6.175933     -7.399722      3.202149
  H      -4.636211     -5.982499      0.959098
  H      -4.521347     -7.710924      1.435848
  H      -1.113864     -4.426854      1.289655
  H      -2.790228     -4.450268      0.685910
  H      -1.421643     -6.397820      2.604503
  H      -2.259027     -6.798998      1.077620
  C      -2.113911     -2.581603      2.838015
  C      -0.756497     -2.366118      3.060428
  C      -0.227706     -1.072239      3.142302
  C       1.171667     -0.836667      3.557011
  O       1.833482      0.139410      3.204682
  C       1.717309     -1.847532      4.564097
  O       1.060474     -2.679151      5.155646
  Cl      3.448545     -1.646710      4.882758
  C      -1.058048      0.038663      2.863689
  C      -2.406998     -0.146775      2.638529
  C      -2.973851     -1.443840      2.676942
  C      -4.377196     -1.677914      2.597074
  O      -4.957484     -2.745203      2.866623
  F      -5.168767     -0.618359      2.317502
  C      -6.860792     -4.649236      3.936812
  C      -6.945622     -4.596451      5.346710
  C      -7.951123     -3.901235      6.041107
  C      -8.001158     -3.781220      7.568557
  O      -9.077360     -3.542120      8.131176
  C      -6.718665     -3.807041      8.430250
  O      -5.486509     -3.737514      8.034827
  Cl     -7.016445     -3.869292     10.130282
  C      -8.972062     -3.287370      5.266046
  C      -8.911467     -3.333936      3.891001
  C      -7.846015     -3.978309      3.185070
  C      -7.862386     -3.792929      1.731577
  O      -8.736160     -3.321199      1.056885
  F      -6.698182     -4.199935      1.092992
  C      -2.592699     -5.006660      6.416272
  C      -1.652946     -3.969594      6.405214
  C      -1.197532     -3.399329      7.605243
  C      -0.378283     -2.159184      7.639756
  O       0.508359     -1.955559      8.453726
  C      -0.837816     -1.055590      6.671647
  O      -1.801587     -1.100908      5.956488
  Cl      0.165680      0.408631      6.774242
  C      -1.587904     -3.951876      8.833930
  C      -2.509695     -4.985750      8.861850
  C      -3.058446     -5.498815      7.672009
  C      -4.182766     -6.442847      7.747876
  O      -4.862064     -6.907069      6.870092
  F      -4.472511     -6.796996      9.046767
  H      -0.105889     -3.231898      3.169151
  H      -0.620124      1.036317      2.873040
  H      -3.060218      0.708114      2.465608
  H      -6.290715     -5.242160      5.926879
  H      -9.785821     -2.773194      5.776828
  H      -9.680143     -2.842641      3.295301
  H      -1.242988     -3.608593      5.460476
  H      -1.187836     -3.533787      9.757679
  H      -2.845106     -5.388141      9.815547
  N      -5.028262     -3.518900      5.444903
  N      -5.547248     -2.866167      6.346873
  H      -6.550266     -3.035927      6.556799
  H      -5.067476     -2.101629      6.846248
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.626836186083
  N      -2.584424     -3.883890      2.698626
  C      -2.143277     -4.675454      1.555052
  C      -2.264111     -6.134411      1.948824
  N      -3.534602     -6.326853      2.715852
  C      -4.652107     -6.679337      1.800696
  C      -5.947966     -6.514236      2.580231
  N      -5.770646     -5.359399      3.444407
  Mo     -4.089317     -4.438971      3.902211
  N      -3.055759     -5.537555      5.187097
  C      -2.572518     -6.889922      4.898581
  C      -3.347435     -7.422064      3.712277
  H      -2.723559     -7.551135      5.764229
  H      -1.484020     -6.850775      4.699271
  H      -4.332265     -7.755787      4.059080
  H      -2.827306     -8.268414      3.235719
  H      -6.792468     -6.374444      1.893175
  H      -6.171858     -7.401318      3.199996
  H      -4.639227     -5.980526      0.953990
  H      -4.524956     -7.709371      1.429941
  H      -1.104577     -4.430839      1.284163
  H      -2.779918     -4.449551      0.677020
  H      -1.422090     -6.399217      2.600072
  H      -2.256482     -6.798724      1.070448
  C      -2.101378     -2.576564      2.832702
  C      -0.744744     -2.361362      3.063669
  C      -0.213670     -1.068648      3.149593
  C       1.183981     -0.836876      3.571099
  O       1.849558      0.136678      3.226338
  C       1.725656     -1.852628      4.581066
  O       1.067937     -2.682634      5.168310
  Cl      3.460104     -1.653990      4.904691
  C      -1.040571      0.043939      2.869291
  C      -2.389234     -0.140922      2.638626
  C      -2.957977     -1.436823      2.670785
  C      -4.364760     -1.664087      2.586032
  O      -4.953307     -2.724411      2.852004
  F      -5.145558     -0.594926      2.303354
  C      -6.881658     -4.658407      3.938501
  C      -6.952268     -4.605183      5.348053
  C      -7.950270     -3.916873      6.053436
  C      -7.983906     -3.788265      7.574569
  O      -9.059319     -3.550362      8.139452
  C      -6.701697     -3.796273      8.435971
  O      -5.490352     -3.724981      8.063726
  Cl     -7.023594     -3.836437     10.142232
  C      -8.987320     -3.311475      5.289147
  C      -8.943181     -3.362531      3.914350
  C      -7.880630     -3.999253      3.195825
  C      -7.916532     -3.816625      1.742807
  O      -8.801758     -3.352602      1.078099
  F      -6.756402     -4.217644      1.092397
  C      -2.594312     -5.013059      6.419067
  C      -1.659949     -3.970637      6.411197
  C      -1.210746     -3.398974      7.612589
  C      -0.394126     -2.158034      7.649683
  O       0.489385     -1.952286      8.464097
  C      -0.852560     -1.050667      6.677880
  O      -1.814497     -1.097240      5.963409
  Cl      0.160469      0.412252      6.779667
  C      -1.601728     -3.952130      8.841082
  C      -2.519109     -4.989915      8.865760
  C      -3.061130     -5.506178      7.673822
  C      -4.181098     -6.457235      7.748805
  O      -4.855475     -6.928668      6.872617
  F      -4.469483     -6.810340      9.050275
  H      -0.097346     -3.229400      3.176313
  H      -0.602283      1.041779      2.883580
  H      -3.041005      0.715644      2.466207
  H      -6.287296     -5.244817      5.924020
  H      -9.798484     -2.800965      5.808265
  H      -9.722391     -2.878162      3.325914
  H      -1.248069     -3.605942      5.468008
  H      -1.206924     -3.531364      9.766285
  H      -2.857112     -5.392458      9.818685
  N      -4.985375     -3.497340      5.392634
  N      -5.501230     -2.819539      6.281634
  H      -6.509166     -2.967570      6.489411
  H      -5.014965     -2.049120      6.762383
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.653414406143
  N      -2.574031     -3.876705      2.696009
  C      -2.136427     -4.673114      1.554219
  C      -2.262081     -6.132108      1.945091
  N      -3.534022     -6.326967      2.709687
  C      -4.654492     -6.676957      1.797949
  C      -5.948234     -6.513513      2.581266
  N      -5.779884     -5.357065      3.447943
  Mo     -4.087962     -4.436097      3.899945
  N      -3.055627     -5.544582      5.189895
  C      -2.575031     -6.895768      4.894729
  C      -3.348921     -7.422234      3.706828
  H      -2.728905     -7.560457      5.757589
  H      -1.485923     -6.861872      4.695517
  H      -4.335975     -7.753098      4.050213
  H      -2.831135     -8.269679      3.228832
  H      -6.793458     -6.376186      1.894506
  H      -6.167975     -7.402368      3.200142
  H      -4.642091     -5.977932      0.951234
  H      -4.528717     -7.707188      1.425765
  H      -1.095738     -4.432894      1.284610
  H      -2.769631     -4.446645      0.673439
  H      -1.423197     -6.400049      2.599409
  H      -2.253205     -6.796460      1.066242
  C      -2.090885     -2.571974      2.830232
  C      -0.734403     -2.355456      3.070382
  C      -0.203787     -1.063750      3.159153
  C       1.192628     -0.834248      3.589221
  O       1.861596      0.135060      3.249743
  C       1.727800     -1.852832      4.604927
  O       1.065670     -2.679297      5.188049
  Cl      3.464063     -1.657039      4.935970
  C      -1.027775      0.048709      2.874738
  C      -2.376053     -0.137239      2.637108
  C      -2.944899     -1.431803      2.664552
  C      -4.357242     -1.653164      2.572366
  O      -4.953408     -2.703651      2.835052
  F      -5.124952     -0.574328      2.283143
  C      -6.898028     -4.665407      3.942148
  C      -6.954753     -4.609795      5.350624
  C      -7.946682     -3.926336      6.064304
  C      -7.964944     -3.790708      7.578487
  O      -9.035389     -3.552989      8.146556
  C      -6.677839     -3.784759      8.441312
  O      -5.494245     -3.712589      8.085226
  Cl     -7.027628     -3.804752     10.155762
  C      -8.998002     -3.329577      5.310307
  C      -8.968713     -3.386171      3.935615
  C      -7.909987     -4.016712      3.206623
  C      -7.963511     -3.838012      1.754168
  O      -8.858581     -3.381198      1.097959
  F      -6.807087     -4.233844      1.094073
  C      -2.598334     -5.021607      6.421345
  C      -1.669995     -3.973951      6.415821
  C      -1.223991     -3.401599      7.617422
  C      -0.410395     -2.159326      7.653058
  O       0.474371     -1.948973      8.465516
  C      -0.874650     -1.054716      6.677691
  O      -1.839450     -1.105261      5.966688
  Cl      0.144812      0.409348      6.768320
  C      -1.612282     -3.956963      8.846068
  C      -2.524526     -4.999194      8.868820
  C      -3.062718     -5.517710      7.675668
  C      -4.176666     -6.476014      7.749721
  O      -4.847820     -6.952334      6.874267
  F      -4.462794     -6.831331      9.052797
  H      -0.089162     -3.224521      3.189032
  H      -0.590298      1.046959      2.892924
  H      -3.026879      0.719867      2.462858
  H      -6.279845     -5.242421      5.922792
  H      -9.806492     -2.822018      5.836435
  H      -9.757142     -2.908549      3.353561
  H      -1.259224     -3.605069      5.473678
  H      -1.220414     -3.534518      9.771866
  H      -2.862153     -5.403355      9.821275
  N      -4.938784     -3.479287      5.334501
  N      -5.454648     -2.772017      6.214602
  H      -6.459902     -2.899675      6.421074
  H      -4.960668     -1.996688      6.673715
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.675628937151
  N      -2.564832     -3.870047      2.695828
  C      -2.130854     -4.670356      1.555515
  C      -2.260583     -6.130250      1.942018
  N      -3.533377     -6.328096      2.704172
  C      -4.657788     -6.673537      1.796408
  C      -5.949037     -6.511185      2.584400
  N      -5.787245     -5.354433      3.454271
  Mo     -4.085837     -4.434383      3.900142
  N      -3.056564     -5.552663      5.192828
  C      -2.577336     -6.901993      4.891155
  C      -3.350237     -7.423684      3.701188
  H      -2.733633     -7.570281      5.750862
  H      -1.487819     -6.872230      4.692810
  H      -4.339079     -7.752095      4.041644
  H      -2.835021     -8.272219      3.221920
  H      -6.795416     -6.375497      1.898755
  H      -6.165209     -7.401832      3.201832
  H      -4.646049     -5.973346      0.950445
  H      -4.535186     -7.703382      1.421295
  H      -1.088628     -4.434107      1.286781
  H      -2.760859     -4.442035      0.672845
  H      -1.424654     -6.401938      2.598694
  H      -2.250018     -6.793223      1.061931
  C      -2.080099     -2.567584      2.826846
  C      -0.724026     -2.350037      3.074515
  C      -0.194307     -1.058748      3.165676
  C       1.201230     -0.829817      3.604278
  O       1.873456      0.137270      3.266801
  C       1.727345     -1.848321      4.626384
  O       1.059301     -2.671242      5.208293
  Cl      3.464494     -1.653931      4.966891
  C      -1.015649      0.053101      2.877058
  C      -2.363346     -0.134091      2.633350
  C      -2.931424     -1.427678      2.657174
  C      -4.349334     -1.643615      2.557235
  O      -4.955277     -2.683464      2.815943
  F      -5.101667     -0.556123      2.256794
  C      -6.911409     -4.672075      3.950644
  C      -6.955842     -4.613734      5.357754
  C      -7.943556     -3.932367      6.076855
  C      -7.952437     -3.791077      7.582920
  O      -9.017937     -3.554923      8.155587
  C      -6.657099     -3.780860      8.443941
  O      -5.494283     -3.710031      8.095776
  Cl     -7.032297     -3.792580     10.169137
  C      -9.005558     -3.343321      5.332306
  C      -8.989119     -3.405661      3.957596
  C      -7.934874     -4.031832      3.221499
  C      -8.002228     -3.856884      1.769059
  O      -8.904559     -3.405620      1.119445
  F      -6.848288     -4.247732      1.102739
  C      -2.604301     -5.031038      6.424707
  C      -1.682644     -3.977778      6.421331
  C      -1.240116     -3.403791      7.622642
  C      -0.429114     -2.159944      7.655319
  O       0.457031     -1.944850      8.465898
  C      -0.898335     -1.060209      6.676056
  O      -1.866637     -1.112720      5.968759
  Cl      0.127753      0.403116      6.752565
  C      -1.625959     -3.960955      8.851440
  C      -2.532821     -5.007827      8.872852
  C      -3.066700     -5.529432      7.678841
  C      -4.174732     -6.493895      7.750976
  O      -4.842581     -6.973765      6.874751
  F      -4.461338     -6.851185      9.054522
  H      -0.080985     -3.219703      3.199843
  H      -0.579370      1.051690      2.898785
  H      -3.013422      0.723136      2.457390
  H      -6.270099     -5.238994      5.925316
  H      -9.811235     -2.837564      5.864001
  H      -9.784565     -2.933493      3.380592
  H      -1.273528     -3.605617      5.480014
  H      -1.237578     -3.536168      9.777484
  H      -2.870565     -5.412692      9.824868
  N      -4.886254     -3.464573      5.274325
  N      -5.403451     -2.729303      6.147346
  H      -6.404906     -2.839283      6.354799
  H      -4.899242     -1.952097      6.584715
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.693476902518
  N      -2.555508     -3.864524      2.696534
  C      -2.126038     -4.668576      1.557134
  C      -2.259716     -6.130014      1.938287
  N      -3.532442     -6.330718      2.698571
  C      -4.662414     -6.668970      1.796062
  C      -5.950252     -6.506139      2.590073
  N      -5.792148     -5.350001      3.463656
  Mo     -4.081308     -4.433591      3.901712
  N      -3.057126     -5.560924      5.195505
  C      -2.578732     -6.907964      4.887135
  C      -3.351197     -7.426355      3.695228
  H      -2.736887     -7.579835      5.743694
  H      -1.489010     -6.881321      4.689933
  H      -4.341370     -7.752299      4.033952
  H      -2.839111     -8.276535      3.215304
  H      -6.798423     -6.371259      1.906651
  H      -6.163507     -7.398482      3.205866
  H      -4.651463     -5.966843      0.951486
  H      -4.545661     -7.698071      1.416618
  H      -1.082559     -4.436774      1.288342
  H      -2.753170     -4.437090      0.673315
  H      -1.426375     -6.406225      2.596422
  H      -2.247492     -6.790445      1.056231
  C      -2.067363     -2.563858      2.821215
  C      -0.712225     -2.346585      3.075981
  C      -0.182893     -1.055567      3.169415
  C       1.211175     -0.827122      3.617106
  O       1.887008      0.138424      3.280211
  C       1.726478     -1.843773      4.645430
  O       1.052011     -2.663255      5.226453
  Cl      3.463604     -1.652208      4.996235
  C      -1.001169      0.056280      2.876165
  C      -2.347921     -0.131123      2.626080
  C      -2.915605     -1.424130      2.646447
  C      -4.337751     -1.634429      2.537683
  O      -4.956223     -2.663916      2.792816
  F      -5.073386     -0.539134      2.222263
  C      -6.921668     -4.676984      3.964304
  C      -6.957250     -4.615678      5.370594
  C      -7.944532     -3.936137      6.091963
  C      -7.953028     -3.793403      7.589450
  O      -9.015125     -3.560169      8.166301
  C      -6.650037     -3.788715      8.445694
  O      -5.496688     -3.719138      8.098687
  Cl     -7.043177     -3.803003     10.182996
  C      -9.013329     -3.354138      5.354564
  C      -9.005955     -3.420999      3.979609
  C      -7.955455     -4.043376      3.240281
  C      -8.033057     -3.871046      1.787260
  O      -8.941042     -3.424266      1.142888
  F      -6.880324     -4.255396      1.116787
  C      -2.609882     -5.040516      6.428630
  C      -1.697198     -3.979786      6.426543
  C      -1.258538     -3.402712      7.627085
  C      -0.452203     -2.155627      7.655580
  O       0.434972     -1.934337      8.464085
  C      -0.927700     -1.062931      6.672498
  O      -1.900166     -1.117614      5.969930
  Cl      0.102690      0.399827      6.731980
  C      -1.640190     -3.962490      8.856087
  C      -2.539420     -5.015975      8.877036
  C      -3.068684     -5.542016      7.682804
  C      -4.168935     -6.514274      7.753096
  O      -4.832826     -6.998021      6.875565
  F      -4.455702     -6.874436      9.056249
  H      -0.071990     -3.216971      3.209308
  H      -0.565640      1.054893      2.901651
  H      -2.996650      0.726448      2.448175
  H      -6.259533     -5.232710      5.932963
  H      -9.817608     -2.850637      5.889887
  H      -9.806256     -2.953341      3.405726
  H      -1.291893     -3.604019      5.485331
  H      -1.255923     -3.534334      9.782055
  H      -2.876217     -5.421732      9.828851
  N      -4.830339     -3.444593      5.219971
  N      -5.351410     -2.686950      6.086699
  H      -6.349138     -2.784217      6.294972
  H      -4.836529     -1.909856      6.505030
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.707906759781
  N      -2.544943     -3.860907      2.696659
  C      -2.121316     -4.668792      1.557563
  C      -2.259597     -6.131845      1.933124
  N      -3.531333     -6.334438      2.692501
  C      -4.668651     -6.662662      1.796736
  C      -5.951884     -6.497196      2.598171
  N      -5.793726     -5.342328      3.475492
  Mo     -4.072934     -4.433233      3.903136
  N      -3.056866     -5.568246      5.196999
  C      -2.579316     -6.913176      4.882376
  C      -3.352155     -7.429615      3.689110
  H      -2.738929     -7.588371      5.735974
  H      -1.489495     -6.888856      4.686474
  H      -4.343305     -7.752576      4.027614
  H      -2.844006     -8.282398      3.209504
  H      -6.802598     -6.362141      1.918155
  H      -6.163100     -7.390939      3.212479
  H      -4.658374     -5.958055      0.954023
  H      -4.560902     -7.690849      1.411868
  H      -1.076749     -4.442419      1.287553
  H      -2.746015     -4.432878      0.673309
  H      -1.428320     -6.413341      2.591686
  H      -2.246270     -6.788963      1.048583
  C      -2.051497     -2.561764      2.812039
  C      -0.697547     -2.346478      3.073842
  C      -0.167714     -1.055938      3.169704
  C       1.224284     -0.828462      3.627438
  O       1.904273      0.134853      3.290173
  C       1.727417     -1.841591      4.662706
  O       1.045772     -2.656509      5.243054
  Cl      3.463389     -1.654221      5.025196
  C      -0.982196      0.056533      2.871278
  C      -2.327847     -0.129621      2.613929
  C      -2.896131     -1.422062      2.630725
  C      -4.321226     -1.626315      2.511345
  O      -4.953979     -2.645448      2.763456
  F      -5.039609     -0.524375      2.177229
  C      -6.927599     -4.678592      3.982398
  C      -6.958507     -4.614733      5.388691
  C      -7.949946     -3.940009      6.109926
  C      -7.965674     -3.803281      7.600066
  O      -9.025851     -3.577152      8.181178
  C      -6.657313     -3.812108      8.447873
  O      -5.507400     -3.740347      8.096938
  Cl     -7.055634     -3.844060     10.197095
  C      -9.022514     -3.364543      5.377210
  C      -9.019524     -3.432826      4.001629
  C      -7.970832     -4.050425      3.262222
  C      -8.055669     -3.879385      1.808194
  O      -8.968650     -3.437247      1.168043
  F      -6.903184     -4.255277      1.134583
  C      -2.614709     -5.048843      6.432032
  C      -1.713486     -3.978684      6.430554
  C      -1.279826     -3.396864      7.629981
  C      -0.480940     -2.144575      7.653450
  O       0.406316     -1.914979      8.460118
  C      -0.964374     -1.061021      6.666381
  O      -1.941765     -1.119264      5.969605
  Cl      0.066921      0.402352      6.706584
  C      -1.655766     -3.960041      8.859157
  C      -2.544764     -5.022272      8.880223
  C      -3.068654     -5.554297      7.686301
  C      -4.159349     -6.536212      7.755332
  O      -4.818528     -7.024598      6.876424
  F      -4.445280     -6.899554      9.057573
  H      -0.060944     -3.217881      3.216500
  H      -0.546600      1.054800      2.900957
  H      -2.974343      0.728794      2.433554
  H      -6.247780     -5.222506      5.945403
  H      -9.827847     -2.865528      5.914600
  H      -9.823087     -2.969165      3.429170
  H      -1.313834     -3.598948      5.488829
  H      -1.276712     -3.527318      9.784944
  H      -2.879791     -5.429166      9.832059
  N      -4.774716     -3.411375      5.178914
  N      -5.302584     -2.639305      6.041067
  H      -6.297506     -2.729334      6.248288
  H      -4.778108     -1.863329      6.445121
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.720080618423
  N      -2.534107     -3.859925      2.695636
  C      -2.117413     -4.671052      1.555956
  C      -2.260806     -6.135242      1.926256
  N      -3.530776     -6.338779      2.685956
  C      -4.676692     -6.655103      1.798046
  C      -5.954242     -6.485947      2.607901
  N      -5.792495     -5.332777      3.488557
  Mo     -4.061289     -4.434257      3.903324
  N      -3.056174     -5.574721      5.196822
  C      -2.579501     -6.918014      4.876738
  C      -3.353510     -7.433208      3.682917
  H      -2.740102     -7.596336      5.727568
  H      -1.489632     -6.895039      4.682048
  H      -4.345323     -7.752788      4.022552
  H      -2.849854     -8.289229      3.204267
  H      -6.808102     -6.349995      1.932211
  H      -6.164007     -7.380895      3.220944
  H      -4.667100     -5.947561      0.957608
  H      -4.580009     -7.682187      1.407040
  H      -1.071980     -4.450621      1.283698
  H      -2.740340     -4.429802      0.671977
  H      -1.430875     -6.422371      2.584179
  H      -2.247264     -6.788710      1.038993
  C      -2.034537     -2.561796      2.800454
  C      -0.681895     -2.349726      3.069937
  C      -0.151070     -1.059770      3.168975
  C       1.238297     -0.833215      3.637909
  O       1.922410      0.127499      3.300144
  C       1.729012     -1.841665      4.680873
  O       1.039986     -2.651748      5.259911
  Cl      3.462860     -1.658557      5.056442
  C      -0.961393      0.053584      2.865082
  C      -2.305775     -0.130355      2.598939
  C      -2.875332     -1.422139      2.611297
  C      -4.302319     -1.620344      2.478758
  O      -4.949567     -2.629177      2.727683
  F      -5.003455     -0.512740      2.123515
  C      -6.929135     -4.677907      4.003070
  C      -6.958067     -4.611697      5.409898
  C      -7.956121     -3.943595      6.129530
  C      -7.982123     -3.817824      7.614807
  O      -9.040909     -3.600974      8.200828
  C      -6.670328     -3.844809      8.450055
  O      -5.522910     -3.768276      8.090189
  Cl     -7.059040     -3.905587     10.209975
  C      -9.030713     -3.373937      5.399604
  C      -9.029072     -3.441633      4.023228
  C      -7.980604     -4.054341      3.285609
  C      -8.070920     -3.883994      1.830262
  O      -8.988830     -3.446738      1.193939
  F      -6.918813     -4.250930      1.153295
  C      -2.619353     -5.055922      6.434244
  C      -1.731735     -3.974736      6.433284
  C      -1.304543     -3.386990      7.631637
  C      -0.515685     -2.127844      7.650338
  O       0.370392     -1.888513      8.456049
  C      -1.007788     -1.054147      6.659480
  O      -1.990540     -1.116907      5.969116
  Cl      0.021785      0.410853      6.680226
  C      -1.673864     -3.954451      8.860798
  C      -2.550307     -5.027180      8.881905
  C      -3.067776     -5.566346      7.688398
  C      -4.147458     -6.559648      7.756716
  O      -4.801121     -7.053693      6.876470
  F      -4.431162     -6.926524      9.057871
  H      -0.049380     -3.222337      3.222692
  H      -0.525248      1.051372      2.899763
  H      -2.949423      0.729306      2.415505
  H      -6.234049     -5.209531      5.960840
  H      -9.838562     -2.880509      5.938129
  H      -9.834838     -2.981401      3.451119
  H      -1.339008     -3.590697      5.490700
  H      -1.301241     -3.516425      9.786631
  H      -2.883049     -5.435755      9.833808
  N      -4.720662     -3.368021      5.149577
  N      -5.254418     -2.586821      6.007187
  H      -6.248484     -2.672714      6.212904
  H      -4.720269     -1.812191      6.399586
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.730485869597
  N      -2.524975     -3.860812      2.694423
  C      -2.115552     -4.673966      1.553127
  C      -2.263655     -6.138572      1.918959
  N      -3.531311     -6.342642      2.680064
  C      -4.685941     -6.646535      1.800094
  C      -5.957308     -6.474140      2.618291
  N      -5.789770     -5.322891      3.501739
  Mo     -4.048096     -4.436957      3.902595
  N      -3.056062     -5.579798      5.196258
  C      -2.579940     -6.921915      4.871508
  C      -3.355463     -7.436215      3.677817
  H      -2.740809     -7.603314      5.719703
  H      -1.490064     -6.898808      4.677772
  H      -4.347685     -7.752488      4.019328
  H      -2.856167     -8.295563      3.200510
  H      -6.814443     -6.337178      1.947154
  H      -6.165886     -7.370262      3.230177
  H      -4.676981     -5.935587      0.962375
  H      -4.600620     -7.672225      1.402488
  H      -1.069587     -4.459058      1.277935
  H      -2.737479     -4.427111      0.670012
  H      -1.434270     -6.430983      2.575390
  H      -2.250624     -6.788526      1.029063
  C      -2.019732     -2.562813      2.788369
  C      -0.668432     -2.354728      3.066099
  C      -0.136193     -1.065382      3.168407
  C       1.250398     -0.839196      3.648335
  O       1.937990      0.118819      3.309422
  C       1.730199     -1.842000      4.699291
  O       1.034672     -2.647596      5.276826
  Cl      3.461543     -1.661848      5.087618
  C      -0.942410      0.048804      2.858966
  C      -2.285422     -0.132450      2.582828
  C      -2.856665     -1.423435      2.589971
  C      -4.284730     -1.616098      2.441427
  O      -4.945609     -2.615039      2.686140
  F      -4.968727     -0.503618      2.063006
  C      -6.927641     -4.676648      4.024215
  C      -6.955803     -4.608614      5.431427
  C      -7.960949     -3.948006      6.148875
  C      -7.996230     -3.836128      7.632342
  O      -9.053575     -3.629066      8.224144
  C      -6.681927     -3.882343      8.451023
  O      -5.538444     -3.799107      8.076977
  Cl     -7.046965     -3.978770     10.219298
  C      -9.036999     -3.383319      5.420802
  C      -9.035292     -3.449155      4.043623
  C      -7.985740     -4.057176      3.308325
  C      -8.080757     -3.886844      1.851582
  O      -9.003987     -3.454591      1.219408
  F      -6.929748     -4.244604      1.170143
  C      -2.624802     -5.061333      6.436469
  C      -1.750994     -3.969146      6.436776
  C      -1.331537     -3.375412      7.634572
  C      -0.552408     -2.109794      7.650053
  O       0.330380     -1.861386      8.457255
  C      -1.048691     -1.045333      6.653903
  O      -2.035402     -1.111647      5.967966
  Cl     -0.018716      0.419312      6.656704
  C      -1.695554     -3.947226      8.863293
  C      -2.558891     -5.030578      8.883507
  C      -3.068655     -5.577160      7.689945
  C      -4.137595     -6.581748      7.757538
  O      -4.785414     -7.081529      6.875854
  F      -4.418974     -6.951775      9.057619
  H      -0.040181     -3.228632      3.229203
  H      -0.505460      1.046097      2.898916
  H      -2.925813      0.728686      2.395550
  H      -6.218713     -5.196043      5.976781
  H      -9.847867     -2.895773      5.960268
  H      -9.842691     -2.991718      3.471514
  H      -1.364865     -3.581183      5.493387
  H      -1.330436     -3.504046      9.789730
  H      -2.890211     -5.440948      9.835213
  N      -4.667641     -3.322175      5.125454
  N      -5.202927     -2.533027      5.976971
  H      -6.197728     -2.615121      6.182399
  H      -4.658096     -1.759588      6.357861
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.739237901484
  N      -2.517687     -3.864518      2.692867
  C      -2.116096     -4.678500      1.548742
  C      -2.268724     -6.143020      1.911133
  N      -3.533720     -6.346761      2.674984
  C      -4.696857     -6.637793      1.802538
  C      -5.961980     -6.462148      2.628451
  N      -5.786751     -5.312882      3.514085
  Mo     -4.033720     -4.441976      3.900941
  N      -3.056229     -5.584710      5.195921
  C      -2.580427     -6.925981      4.866383
  C      -3.358545     -7.439487      3.673788
  H      -2.740176     -7.610465      5.712162
  H      -1.490769     -6.901312      4.672347
  H      -4.350896     -7.752533      4.017914
  H      -2.863512     -8.302026      3.197760
  H      -6.822139     -6.323808      1.961632
  H      -6.170143     -7.359214      3.239346
  H      -4.687943     -5.922946      0.968028
  H      -4.622742     -7.661774      1.397931
  H      -1.069925     -4.468680      1.269993
  H      -2.737886     -4.425802      0.667192
  H      -1.439102     -6.440396      2.565204
  H      -2.257413     -6.790012      1.018972
  C      -2.007651     -2.565537      2.777018
  C      -0.657990     -2.361736      3.064660
  C      -0.124195     -1.072918      3.171268
  C       1.258952     -0.846379      3.662987
  O       1.949738      0.109118      3.323375
  C       1.728334     -1.843104      4.722558
  O       1.026683     -2.644836      5.297638
  Cl      3.456602     -1.663865      5.125139
  C      -0.926148      0.042094      2.856222
  C      -2.267280     -0.136271      2.568148
  C      -2.840363     -1.426293      2.568390
  C      -4.268666     -1.613573      2.400540
  O      -4.941970     -2.603132      2.639456
  F      -4.934952     -0.496608      1.997422
  C      -6.924039     -4.673645      4.044679
  C      -6.951477     -4.603941      5.451794
  C      -7.962101     -3.949387      6.166844
  C      -8.003440     -3.851676      7.650545
  O      -9.058972     -3.652127      8.248317
  C      -6.687318     -3.917709      8.450288
  O      -5.549931     -3.828501      8.057828
  Cl     -7.019788     -4.051950     10.223243
  C      -9.039036     -3.387920      5.440441
  C      -9.037251     -3.451952      4.062621
  C      -7.986565     -4.057128      3.329349
  C      -8.086159     -3.886977      1.871386
  O      -9.014720     -3.459093      1.243761
  F      -6.937630     -4.237802      1.184510
  C      -2.630187     -5.067592      6.439189
  C      -1.772841     -3.962838      6.440524
  C      -1.361681     -3.362676      7.637427
  C      -0.596586     -2.088520      7.648911
  O       0.282410     -1.827902      8.457114
  C      -1.101276     -1.034772      6.647842
  O      -2.093704     -1.107935      5.969343
  Cl     -0.075350      0.432318      6.630482
  C      -1.717351     -3.940444      8.865920
  C      -2.564504     -5.036542      8.885452
  C      -3.066784     -5.590983      7.691932
  C      -4.122781     -6.609074      7.760203
  O      -4.765202     -7.115608      6.878143
  F      -4.398140     -6.983652      9.059692
  H      -0.034177     -3.236918      3.238250
  H      -0.488449      1.038899      2.902466
  H      -2.904085      0.726491      2.376440
  H      -6.202548     -5.181059      5.992300
  H      -9.852070     -2.904810      5.980977
  H      -9.845610     -2.996086      3.490569
  H      -1.395946     -3.569471      5.495900
  H      -1.360050     -3.491760      9.792859
  H      -2.892236     -5.450145      9.837090
  N      -4.613191     -3.279854      5.100883
  N      -5.142816     -2.479991      5.945237
  H      -6.138712     -2.555772      6.153205
  H      -4.585165     -1.708431      6.313286
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.746526019400
  N      -2.512814     -3.870212      2.690084
  C      -2.119209     -4.684006      1.542247
  C      -2.275039     -6.148400      1.902631
  N      -3.536948     -6.351692      2.670631
  C      -4.707803     -6.630680      1.805009
  C      -5.967167     -6.452127      2.637800
  N      -5.784017     -5.304336      3.524751
  Mo     -4.018992     -4.449469      3.898129
  N      -3.056082     -5.589049      5.196765
  C      -2.579790     -6.929680      4.861958
  C      -3.361238     -7.443143      3.671016
  H      -2.736582     -7.617277      5.705493
  H      -1.490669     -6.901671      4.666101
  H      -4.353433     -7.753475      4.018163
  H      -2.869759     -8.308492      3.196361
  H      -6.829982     -6.312924      1.974769
  H      -6.175045     -7.349785      3.248199
  H      -4.698622     -5.911658      0.974011
  H      -4.643631     -7.652665      1.393344
  H      -1.073262     -4.478182      1.259419
  H      -2.741899     -4.425958      0.662965
  H      -1.444221     -6.449585      2.553571
  H      -2.266278     -6.793360      1.008886
  C      -1.999859     -2.569146      2.765444
  C      -0.652143     -2.368705      3.064106
  C      -0.117241     -1.080081      3.174764
  C       1.262564     -0.851348      3.676516
  O       1.955196      0.102104      3.334859
  C       1.724218     -1.840355      4.745309
  O       1.018286     -2.638795      5.319113
  Cl      3.449410     -1.658078      5.160597
  C      -0.915838      0.035208      2.854764
  C      -2.254672     -0.141198      2.554235
  C      -2.828703     -1.430430      2.545961
  C      -4.256533     -1.613356      2.356015
  O      -4.940389     -2.594760      2.587494
  F      -4.904956     -0.492882      1.926954
  C      -6.919645     -4.670374      4.063734
  C      -6.945839     -4.599136      5.470516
  C      -7.960217     -3.949040      6.183519
  C      -8.004709     -3.865353      7.668241
  O      -9.058241     -3.671215      8.271741
  C      -6.686860     -3.951079      8.448701
  O      -5.557277     -3.855918      8.034479
  Cl     -6.983721     -4.124133     10.222293
  C      -9.037933     -3.389764      5.459080
  C      -9.036720     -3.452563      4.080786
  C      -7.985300     -4.056184      3.348515
  C      -8.090353     -3.886447      1.889712
  O      -9.024410     -3.462230      1.267392
  F      -6.945316     -4.231395      1.196371
  C      -2.635735     -5.073391      6.443281
  C      -1.794784     -3.956251      6.447494
  C      -1.393299     -3.350661      7.644567
  C      -0.640237     -2.069358      7.655340
  O       0.233119     -1.799334      8.467382
  C      -1.146091     -1.022968      6.648653
  O      -2.143142     -1.097097      5.975242
  Cl     -0.115659      0.440132      6.613761
  C      -1.742415     -3.935111      8.871968
  C      -2.573407     -5.043439      8.888868
  C      -3.066582     -5.604816      7.694310
  C      -4.110918     -6.634819      7.761379
  O      -4.748221     -7.145951      6.878044
  F      -4.382214     -7.014289      9.059962
  H      -0.032231     -3.244723      3.247822
  H      -0.478161      1.031790      2.907523
  H      -2.888353      0.722764      2.357868
  H      -6.186174     -5.165744      6.007073
  H      -9.852229     -2.909947      6.000970
  H      -9.845893     -2.997615      3.509188
  H      -1.426038     -3.557390      5.502379
  H      -1.393897     -3.482050      9.800187
  H      -2.898906     -5.460770      9.839699
  N      -4.558617     -3.243522      5.073429
  N      -5.075496     -2.429126      5.910870
  H      -6.071459     -2.496031      6.125223
  H      -4.503023     -1.660530      6.264376
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.752466855099
  N      -2.511366     -3.875642      2.686490
  C      -2.125059     -4.688693      1.534743
  C      -2.281684     -6.153194      1.894931
  N      -3.540086     -6.356639      2.668108
  C      -4.717393     -6.625487      1.808313
  C      -5.972061     -6.444575      2.646632
  N      -5.782388     -5.297247      3.533630
  Mo     -4.005453     -4.457832      3.894824
  N      -3.056069     -5.591329      5.199948
  C      -2.577780     -6.931015      4.859408
  C      -3.362535     -7.445938      3.670715
  H      -2.729264     -7.621700      5.701102
  H      -1.489644     -6.897529      4.659992
  H      -4.354241     -7.754496      4.020932
  H      -2.873210     -8.313559      3.197999
  H      -6.837038     -6.305815      1.986409
  H      -6.179298     -7.342339      3.257310
  H      -4.707825     -5.902266      0.980906
  H      -4.661135     -7.645269      1.389884
  H      -1.079765     -4.485278      1.247706
  H      -2.749557     -4.426656      0.658157
  H      -1.448688     -6.456104      2.542356
  H      -2.275501     -6.797313      1.000524
  C      -1.997865     -2.571542      2.753961
  C      -0.652599     -2.372842      3.064772
  C      -0.117687     -1.084051      3.179308
  C       1.259375     -0.851440      3.688394
  O       1.951722      0.101169      3.343922
  C       1.718366     -1.833817      4.763400
  O       1.012099     -2.632893      5.335185
  Cl      3.441156     -1.644868      5.186781
  C      -0.914324      0.030821      2.855383
  C      -2.250272     -0.145129      2.541371
  C      -2.823641     -1.434117      2.522857
  C      -4.250244     -1.614400      2.307986
  O      -4.942666     -2.589231      2.530374
  F      -4.880796     -0.491855      1.851931
  C      -6.916412     -4.667631      4.080578
  C      -6.941636     -4.594312      5.486912
  C      -7.959393     -3.947479      6.197280
  C      -8.005727     -3.874654      7.682669
  O      -9.057408     -3.684482      8.290803
  C      -6.685640     -3.974734      8.445966
  O      -5.565234     -3.872130      8.008705
  Cl     -6.949065     -4.183855     10.216872
  C      -9.038025     -3.391456      5.474059
  C      -9.037270     -3.454680      4.095456
  C      -7.984755     -4.056999      3.364417
  C      -8.095330     -3.890234      1.904852
  O      -9.034898     -3.471543      1.286822
  F      -6.954186     -4.232264      1.205976
  C      -2.641063     -5.078469      6.449768
  C      -1.814166     -3.950811      6.459153
  C      -1.421029     -3.343431      7.657783
  C      -0.673671     -2.058841      7.672234
  O       0.191338     -1.784920      8.492754
  C      -1.167824     -1.015960      6.657894
  O      -2.166358     -1.083205      5.984101
  Cl     -0.122755      0.435501      6.612098
  C      -1.766354     -3.935608      8.882864
  C      -2.583303     -5.054124      8.894753
  C      -3.067208     -5.619443      7.697874
  C      -4.101730     -6.659248      7.760839
  O      -4.734052     -7.172141      6.874832
  F      -4.369640     -7.046931      9.057530
  H      -0.035700     -3.248989      3.258242
  H      -0.477899      1.027578      2.915004
  H      -2.881683      0.719291      2.340190
  H      -6.172016     -5.149114      6.020863
  H      -9.853480     -2.914208      6.016623
  H      -9.847415     -3.001632      3.523862
  H      -1.452476     -3.545849      5.514355
  H      -1.425706     -3.481126      9.813273
  H      -2.907737     -5.476335      9.843792
  N      -4.507271     -3.211214      5.043332
  N      -5.005395     -2.376251      5.872449
  H      -5.999815     -2.430881      6.097302
  H      -4.415942     -1.611799      6.208597
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.757204352703
  N      -2.512812     -3.881079      2.680979
  C      -2.133438     -4.693088      1.525136
  C      -2.288386     -6.157914      1.886619
  N      -3.542663     -6.362458      2.666253
  C      -4.725642     -6.623178      1.811809
  C      -5.976403     -6.440348      2.654734
  N      -5.782024     -5.291878      3.539936
  Mo     -3.993006     -4.467604      3.890692
  N      -3.055441     -5.592859      5.204925
  C      -2.572838     -6.930715      4.857263
  C      -3.361313     -7.448829      3.671600
  H      -2.715554     -7.624840      5.697379
  H      -1.486277     -6.889090      4.651716
  H      -4.351986     -7.756923      4.025278
  H      -2.872629     -8.318045      3.201103
  H      -6.843188     -6.303986      1.996568
  H      -6.182075     -7.337547      3.267000
  H      -4.716100     -5.895769      0.987994
  H      -4.675400     -7.640649      1.386945
  H      -1.089179     -4.490643      1.233662
  H      -2.760863     -4.428472      0.651743
  H      -1.452068     -6.460341      2.530025
  H      -2.284908     -6.802311      0.992371
  C      -2.000927     -2.573294      2.742177
  C      -0.658788     -2.375109      3.066649
  C      -0.124660     -1.086030      3.185607
  C       1.250608     -0.849035      3.699322
  O       1.941187      0.103374      3.350735
  C       1.711101     -1.825231      4.778743
  O       1.007515     -2.626338      5.350475
  Cl      3.431703     -1.624903      5.207362
  C      -0.920347      0.028158      2.858785
  C      -2.252884     -0.148386      2.530105
  C      -2.824294     -1.437660      2.499378
  C      -4.248848     -1.616796      2.257324
  O      -4.948151     -2.586832      2.468759
  F      -4.861614     -0.493495      1.774237
  C      -6.914815     -4.665721      4.094256
  C      -6.939362     -4.590150      5.500084
  C      -7.959743     -3.944800      6.207804
  C      -8.006185     -3.877660      7.693861
  O      -9.055769     -3.688953      8.305946
  C      -6.682823     -3.987123      8.444097
  O      -5.571858     -3.877134      7.984282
  Cl     -6.917623     -4.225946     10.210371
  C      -9.039714     -3.393160      5.485331
  C      -9.039761     -3.458622      4.106628
  C      -7.985957     -4.059455      3.376703
  C      -8.102678     -3.896242      1.916501
  O      -9.047423     -3.482083      1.303027
  F      -6.964276     -4.231882      1.212169
  C      -2.646086     -5.083683      6.458129
  C      -1.832191     -3.946348      6.473882
  C      -1.445312     -3.340072      7.674870
  C      -0.698591     -2.055075      7.696767
  O       0.156104     -1.782575      8.529588
  C      -1.172267     -1.011166      6.675954
  O      -2.170779     -1.063983      5.999063
  Cl     -0.105693      0.423360      6.625803
  C      -1.787543     -3.941282      8.896889
  C      -2.592351     -5.068331      8.902677
  C      -3.067826     -5.635311      7.702832
  C      -4.094052     -6.683303      7.760656
  O      -4.723965     -7.194927      6.872082
  F      -4.359344     -7.079389      9.055424
  H      -0.044378     -3.251020      3.269132
  H      -0.486140      1.025433      2.926038
  H      -2.882734      0.716050      2.324319
  H      -6.160368     -5.132268      6.032402
  H      -9.855994     -2.917352      6.028056
  H      -9.851123     -3.008144      3.534786
  H      -1.477429     -3.534538      5.529747
  H      -1.453126     -3.487610      9.829927
  H      -2.915796     -5.496358      9.849492
  N      -4.459615     -3.183761      5.011238
  N      -4.933321     -2.323961      5.830429
  H      -5.924756     -2.364606      6.071084
  H      -4.324493     -1.565428      6.146656
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.760906418637
  N      -2.516819     -3.883523      2.675544
  C      -2.143938     -4.694326      1.515664
  C      -2.294685     -6.159707      1.879343
  N      -3.544247     -6.366376      2.666088
  C      -4.731947     -6.620349      1.816103
  C      -5.979736     -6.436030      2.662305
  N      -5.782560     -5.285460      3.544379
  Mo     -3.981827     -4.476001      3.887904
  N      -3.054736     -5.592136      5.212847
  C      -2.566108     -6.927195      4.856777
  C      -3.358219     -7.449501      3.674378
  H      -2.697260     -7.625195      5.695404
  H      -1.481711     -6.875424      4.643106
  H      -4.347659     -7.757961      4.031357
  H      -2.868961     -8.319820      3.206515
  H      -6.847975     -6.303237      2.005189
  H      -6.183327     -7.332198      3.276964
  H      -4.722407     -5.888470      0.996183
  H      -4.686269     -7.635294      1.384806
  H      -1.101085     -4.491432      1.219631
  H      -2.775391     -4.428499      0.645985
  H      -1.454132     -6.459704      2.518360
  H      -2.293834     -6.805082      0.985825
  C      -2.007799     -2.571941      2.731449
  C      -0.669122     -2.373577      3.069562
  C      -0.135847     -1.084329      3.191537
  C       1.239232     -0.844104      3.705751
  O       1.927498      0.107971      3.351795
  C       1.704449     -1.816838      4.785618
  O       1.006281     -2.624001      5.355194
  Cl      3.424906     -1.608206      5.212385
  C      -0.931043      0.029059      2.862315
  C      -2.259967     -0.148614      2.519010
  C      -2.828911     -1.438394      2.476477
  C      -4.250729     -1.617224      2.206851
  O      -4.955717     -2.583580      2.406132
  F      -4.845850     -0.494073      1.697892
  C      -6.914959     -4.663376      4.105024
  C      -6.940019     -4.586127      5.509906
  C      -7.963666     -3.942875      6.214850
  C      -8.010196     -3.877677      7.701126
  O      -9.057525     -3.689619      8.316328
  C      -6.682564     -3.989775      8.442770
  O      -5.581023     -3.871011      7.963416
  Cl     -6.895126     -4.252464     10.203572
  C      -9.045251     -3.397062      5.492361
  C      -9.045601     -3.465833      4.113554
  C      -7.989605     -4.064165      3.385534
  C      -8.112213     -3.909725      1.924304
  O      -9.063787     -3.508527      1.312618
  F      -6.979540     -4.252399      1.216127
  C      -2.651384     -5.087790      6.469607
  C      -1.848495     -3.942449      6.493574
  C      -1.465894     -3.340641      7.697936
  C      -0.713843     -2.058797      7.730700
  O       0.127441     -1.792069      8.580182
  C      -1.155468     -1.012849      6.701070
  O      -2.149623     -1.047131      6.014777
  Cl     -0.060346      0.398723      6.649993
  C      -1.807415     -3.951579      8.915839
  C      -2.602789     -5.085022      8.913769
  C      -3.069928     -5.651071      7.709866
  C      -4.088982     -6.705972      7.759270
  O      -4.713889     -7.216020      6.866198
  F      -4.350864     -7.115563      9.050747
  H      -0.056955     -3.249062      3.280663
  H      -0.499295      1.026897      2.936340
  H      -2.888544      0.715491      2.308294
  H      -6.151846     -5.114825      6.041305
  H      -9.862986     -2.923044      6.034481
  H      -9.858920     -3.020112      3.540892
  H      -1.499627     -3.523132      5.550826
  H      -1.477842     -3.501147      9.852081
  H      -2.926033     -5.519802      9.857557
  N      -4.416949     -3.159094      4.981066
  N      -4.861895     -2.271040      5.788020
  H      -5.848179     -2.295000      6.048514
  H      -4.230672     -1.521219      6.082688
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.763611369238
  N      -2.523138     -3.886015      2.668835
  C      -2.156305     -4.696202      1.505419
  C      -2.300142     -6.162000      1.872786
  N      -3.544366     -6.371702      2.667321
  C      -4.736023     -6.622626      1.822059
  C      -5.980907     -6.437263      2.671263
  N      -5.783996     -5.280448      3.545721
  Mo     -3.972273     -4.485345      3.885911
  N      -3.053670     -5.591380      5.222798
  C      -2.556519     -6.922404      4.857732
  C      -3.352168     -7.450716      3.679385
  H      -2.672717     -7.624287      5.695200
  H      -1.474956     -6.858201      4.633724
  H      -4.339983     -7.760513      4.039916
  H      -2.860983     -8.321719      3.214746
  H      -6.850691     -6.313072      2.015122
  H      -6.179613     -7.330643      3.291839
  H      -4.728109     -5.887643      1.004806
  H      -4.692643     -7.635756      1.386375
  H      -1.115252     -4.491499      1.204449
  H      -2.793015     -4.431135      0.639771
  H      -1.454463     -6.457096      2.507348
  H      -2.301641     -6.809564      0.980865
  C      -2.017333     -2.571059      2.720168
  C      -0.682247     -2.373039      3.071671
  C      -0.148764     -1.084121      3.195713
  C       1.227885     -0.842845      3.706984
  O       1.914417      0.107549      3.345036
  C       1.700134     -1.812774      4.786026
  O       1.007725     -2.621775      5.359890
  Cl      3.419746     -1.590807      5.211496
  C      -0.942883      0.028863      2.863401
  C      -2.268312     -0.149362      2.505880
  C      -2.835756     -1.439351      2.452933
  C      -4.254418     -1.617887      2.156896
  O      -4.964395     -2.581471      2.343671
  F      -4.832732     -0.494931      1.625248
  C      -6.917342     -4.662937      4.110883
  C      -6.944382     -4.588112      5.515130
  C      -7.972496     -3.950571      6.219012
  C      -8.018808     -3.886400      7.705400
  O      -9.063977     -3.701160      8.323857
  C      -6.685868     -3.993895      8.441471
  O      -5.592831     -3.863210      7.946248
  Cl     -6.880460     -4.276212     10.196784
  C      -9.057058     -3.411832      5.497464
  C      -9.056164     -3.478998      4.118464
  C      -7.995817     -4.068850      3.390569
  C      -8.122432     -3.910028      1.929467
  O      -9.074194     -3.499201      1.324344
  F      -6.980185     -4.209713      1.218848
  C      -2.656395     -5.090316      6.482341
  C      -1.862875     -3.938176      6.512882
  C      -1.482063     -3.340841      7.719933
  C      -0.722002     -2.063602      7.763890
  O       0.103552     -1.804128      8.632349
  C      -1.128411     -1.014512      6.726945
  O      -2.117626     -1.027631      6.031067
  Cl     -0.010507      0.378485      6.686950
  C      -1.822628     -3.960342      8.934375
  C      -2.611117     -5.098284      8.926182
  C      -3.071927     -5.663402      7.719062
  C      -4.085058     -6.723815      7.761865
  O      -4.711665     -7.227626      6.866372
  F      -4.349521     -7.137946      9.051786
  H      -0.072951     -3.248518      3.290784
  H      -0.512870      1.027069      2.942824
  H      -2.895115      0.714681      2.289663
  H      -6.147116     -5.103418      6.045496
  H      -9.877425     -2.942382      6.039681
  H      -9.871443     -3.036633      3.545943
  H      -1.519784     -3.512665      5.570960
  H      -1.495806     -3.513102      9.873087
  H      -2.933767     -5.538716      9.867622
  N      -4.381402     -3.139888      4.953925
  N      -4.795519     -2.223053      5.746616
  H      -5.775071     -2.230039      6.030886
  H      -4.140710     -1.484567      6.020541
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.765920168918
  N      -2.531826     -3.879236      2.664478
  C      -2.170348     -4.688280      1.497239
  C      -2.305544     -6.155076      1.867350
  N      -3.544391     -6.368792      2.669185
  C      -4.739116     -6.614733      1.826037
  C      -5.982776     -6.428330      2.676083
  N      -5.786357     -5.268838      3.547163
  Mo     -3.964936     -4.486850      3.887849
  N      -3.053624     -5.585849      5.234662
  C      -2.548737     -6.912817      4.859201
  C      -3.347215     -7.445414      3.683656
  H      -2.650088     -7.619263      5.694766
  H      -1.470189     -6.836688      4.624960
  H      -4.333812     -7.756525      4.046534
  H      -2.853968     -8.316619      3.221592
  H      -6.853392     -6.307934      2.019348
  H      -6.179509     -7.320435      3.299240
  H      -4.730591     -5.874783      1.013227
  H      -4.698462     -7.625088      1.383894
  H      -1.131371     -4.480614      1.191443
  H      -2.812949     -4.424273      0.636094
  H      -1.454543     -6.445013      2.497169
  H      -2.309169     -6.804065      0.976537
  C      -2.027786     -2.561585      2.711916
  C      -0.695558     -2.365880      3.074725
  C      -0.159605     -1.078313      3.200206
  C       1.220318     -0.839818      3.705521
  O       1.905743      0.108707      3.336636
  C       1.700408     -1.810833      4.779641
  O       1.015955     -2.628221      5.351257
  Cl      3.423663     -1.588511      5.191582
  C      -0.951290      0.035595      2.866267
  C      -2.273885     -0.141022      2.496574
  C      -2.842046     -1.430248      2.434322
  C      -4.257878     -1.606194      2.115485
  O      -4.973004     -2.566748      2.289327
  F      -4.819772     -0.481706      1.566939
  C      -6.922418     -4.659508      4.116249
  C      -6.953233     -4.584591      5.519433
  C      -7.987001     -3.951482      6.219533
  C      -8.035516     -3.883705      7.705377
  O      -9.078986     -3.699937      8.325238
  C      -6.698027     -3.984800      8.440259
  O      -5.611951     -3.843849      7.934337
  Cl     -6.882546     -4.280629     10.191000
  C      -9.073222     -3.420993      5.495678
  C      -9.071220     -3.493960      4.116565
  C      -8.006670     -4.079917      3.392902
  C      -8.139625     -3.945944      1.929505
  O      -9.106893     -3.581794      1.319038
  F      -7.019556     -4.312701      1.216806
  C      -2.661091     -5.090671      6.497654
  C      -1.872055     -3.935397      6.537054
  C      -1.490722     -3.346555      7.748019
  C      -0.716425     -2.077972      7.806087
  O       0.092057     -1.830373      8.695420
  C      -1.076188     -1.026082      6.759509
  O      -2.051966     -1.017715      6.043034
  Cl      0.077571      0.336552      6.725804
  C      -1.834307     -3.974911      8.957675
  C      -2.620283     -5.114216      8.941032
  C      -3.075764     -5.674533      7.729405
  C      -4.084523     -6.738844      7.761430
  O      -4.703076     -7.242003      6.859919
  F      -4.343698     -7.171127      9.046865
  H      -0.090231     -3.242365      3.300318
  H      -0.521291      1.033408      2.950199
  H      -2.897827      0.723917      2.275954
  H      -6.147708     -5.085121      6.051081
  H      -9.897023     -2.954741      6.035392
  H      -9.890326     -3.061989      3.541711
  H      -1.532371     -3.503475      5.597027
  H      -1.508525     -3.533934      9.899606
  H      -2.943790     -5.561244      9.879063
  N      -4.352169     -3.118813      4.934273
  N      -4.733865     -2.172699      5.710848
  H      -5.705154     -2.160963      6.020078
  H      -4.054480     -1.448759      5.965887
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.769199786610
  N      -2.541734     -3.868383      2.659885
  C      -2.184862     -4.678165      1.487772
  C      -2.309770     -6.147528      1.859949
  N      -3.543248     -6.366905      2.670552
  C      -4.742179     -6.608802      1.828912
  C      -5.985587     -6.418855      2.679706
  N      -5.790376     -5.255533      3.548716
  Mo     -3.959071     -4.484800      3.893214
  N      -3.053183     -5.580148      5.250134
  C      -2.540729     -6.905198      4.863148
  C      -3.340069     -7.442517      3.688131
  H      -2.627821     -7.616238      5.696574
  H      -1.465165     -6.817485      4.619526
  H      -4.325576     -7.756106      4.052024
  H      -2.843219     -8.313173      3.228898
  H      -6.857121     -6.301355      2.021700
  H      -6.181363     -7.309313      3.305584
  H      -4.732566     -5.864274      1.020241
  H      -4.704667     -7.616613      1.380962
  H      -1.148312     -4.466634      1.176770
  H      -2.834095     -4.415885      0.631571
  H      -1.452683     -6.431824      2.484088
  H      -2.315820     -6.797391      0.969861
  C      -2.038309     -2.546871      2.700672
  C      -0.708131     -2.354930      3.072627
  C      -0.167922     -1.069616      3.200235
  C       1.215942     -0.837314      3.698960
  O       1.901357      0.109220      3.324903
  C       1.703112     -1.812681      4.765495
  O       1.026068     -2.638862      5.333479
  Cl      3.431017     -1.594359      5.161998
  C      -0.956439      0.046459      2.867442
  C      -2.276876     -0.126714      2.487712
  C      -2.847668     -1.414308      2.415122
  C      -4.261442     -1.584311      2.076468
  O      -4.983058     -2.540763      2.237386
  F      -4.805958     -0.456279      1.515295
  C      -6.931736     -4.656797      4.120167
  C      -6.967684     -4.581901      5.522420
  C      -8.008725     -3.954416      6.217664
  C      -8.061591     -3.881596      7.702951
  O      -9.104226     -3.700237      8.322629
  C      -6.720022     -3.972513      8.441187
  O      -5.639567     -3.821280      7.928390
  Cl     -6.900414     -4.278466     10.187556
  C      -9.096592     -3.433848      5.489871
  C      -9.091815     -3.513291      4.110569
  C      -8.021236     -4.094154      3.393030
  C      -8.154469     -3.988356      1.927151
  O      -9.133302     -3.671162      1.308855
  F      -7.050652     -4.416531      1.225169
  C      -2.662402     -5.093238      6.517890
  C      -1.875938     -3.936283      6.564926
  C      -1.493881     -3.354298      7.778465
  C      -0.706583     -2.093783      7.847928
  O       0.084252     -1.855714      8.757268
  C      -1.019355     -1.042903      6.790168
  O      -1.978971     -1.016769      6.050697
  Cl      0.167301      0.290467      6.762324
  C      -1.841097     -3.989688      8.984174
  C      -2.624939     -5.130308      8.960568
  C      -3.076061     -5.686770      7.745089
  C      -4.081205     -6.754100      7.766695
  O      -4.691089     -7.257303      6.859235
  F      -4.334585     -7.204472      9.047626
  H      -0.107667     -3.233328      3.303322
  H      -0.525352      1.043336      2.956444
  H      -2.897290      0.740151      2.264921
  H      -6.154324     -5.066240      6.056913
  H      -9.925129     -2.971708      6.025788
  H      -9.914616     -3.093488      3.532173
  H      -1.539667     -3.499035      5.626314
  H      -1.516173     -3.553698      9.928611
  H      -2.949232     -5.582702      9.895737
  N      -4.327957     -3.097050      4.920945
  N      -4.676556     -2.121941      5.680134
  H      -5.638299     -2.091060      6.014991
  H      -3.973380     -1.413797      5.917709
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.771402232531
  N      -2.547752     -3.873157      2.648584
  C      -2.199520     -4.683636      1.476223
  C      -2.317911     -6.150821      1.856825
  N      -3.545651     -6.369263      2.674549
  C      -4.747546     -6.614034      1.840830
  C      -5.984390     -6.424184      2.698420
  N      -5.792119     -5.242877      3.541149
  Mo     -3.952331     -4.490270      3.889514
  N      -3.053984     -5.578723      5.255843
  C      -2.528707     -6.893619      4.860657
  C      -3.336690     -7.438084      3.696520
  H      -2.593114     -7.606438      5.694642
  H      -1.458654     -6.790275      4.599788
  H      -4.320122     -7.749473      4.068019
  H      -2.841524     -8.311185      3.240283
  H      -6.862291     -6.328785      2.046256
  H      -6.164509     -7.304722      3.342799
  H      -4.744458     -5.869940      1.031676
  H      -4.709989     -7.622121      1.393888
  H      -1.165337     -4.471091      1.158535
  H      -2.856338     -4.425020      0.625137
  H      -1.456332     -6.427953      2.478040
  H      -2.326922     -6.806036      0.970766
  C      -2.040731     -2.552856      2.693503
  C      -0.714981     -2.365556      3.082945
  C      -0.169446     -1.081951      3.210308
  C       1.214213     -0.854585      3.711488
  O       1.904722      0.086624      3.333074
  C       1.696130     -1.826739      4.783176
  O       1.019024     -2.655695      5.346783
  Cl      3.425202     -1.612779      5.180268
  C      -0.947934      0.036014      2.861375
  C      -2.263736     -0.132873      2.464900
  C      -2.840944     -1.417771      2.393647
  C      -4.251344     -1.580744      2.037418
  O      -4.978823     -2.533119      2.188150
  F      -4.780908     -0.449383      1.466745
  C      -6.932725     -4.648228      4.117055
  C      -6.966247     -4.586762      5.520473
  C      -8.009826     -3.972650      6.222366
  C      -8.055596     -3.901492      7.707079
  O      -9.094036     -3.725045      8.333944
  C      -6.706404     -3.974190      8.437730
  O      -5.632236     -3.806425      7.917671
  Cl     -6.871506     -4.284225     10.183056
  C      -9.104391     -3.456758      5.501582
  C      -9.100834     -3.521338      4.121302
  C      -8.026143     -4.083915      3.395905
  C      -8.159798     -3.949475      1.931277
  O      -9.135768     -3.610570      1.319882
  F      -7.033671     -4.295378      1.220381
  C      -2.672537     -5.094582      6.524358
  C      -1.907104     -3.924654      6.573163
  C      -1.524360     -3.344459      7.786609
  C      -0.750101     -2.076390      7.857246
  O       0.027379     -1.827060      8.776062
  C      -1.065652     -1.032161      6.797572
  O      -2.029262     -1.010733      6.062609
  Cl      0.107748      0.312754      6.768968
  C      -1.855138     -3.992509      8.990889
  C      -2.623346     -5.143958      8.965675
  C      -3.071864     -5.701635      7.749299
  C      -4.055494     -6.788669      7.767396
  O      -4.652790     -7.303512      6.858165
  F      -4.289268     -7.257531      9.045897
  H      -0.122387     -3.245944      3.325936
  H      -0.513324      1.031442      2.950198
  H      -2.877098      0.735861      2.230044
  H      -6.144065     -5.062120      6.049670
  H      -9.934745     -3.004140      6.042892
  H      -9.926686     -3.099511      3.548699
  H      -1.587529     -3.476383      5.633902
  H      -1.530491     -3.556823      9.935573
  H      -2.934837     -5.606755      9.900149
  N      -4.305585     -3.085393      4.899464
  N      -4.626104     -2.088992      5.642813
  H      -5.577260     -2.044638      6.006873
  H      -3.902917     -1.396654      5.867823
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.770973869115
  N      -2.571365     -3.850206      2.645887
  C      -2.215004     -4.662720      1.478767
  C      -2.308394     -6.127331      1.872424
  N      -3.532819     -6.356341      2.689599
  C      -4.727675     -6.618819      1.851333
  C      -5.968315     -6.440547      2.703927
  N      -5.797599     -5.244929      3.530103
  Mo     -3.967914     -4.478487      3.898298
  N      -3.059333     -5.552204      5.274018
  C      -2.515804     -6.859727      4.880903
  C      -3.316882     -7.417543      3.718405
  H      -2.565337     -7.571326      5.717018
  H      -1.448334     -6.740550      4.615079
  H      -4.298882     -7.734190      4.089020
  H      -2.812988     -8.289014      3.268406
  H      -6.847816     -6.367799      2.050411
  H      -6.133082     -7.315055      3.360342
  H      -4.731003     -5.876387      1.040680
  H      -4.675943     -7.627777      1.407857
  H      -1.184544     -4.437067      1.158226
  H      -2.878992     -4.420787      0.628380
  H      -1.442729     -6.384780      2.496431
  H      -2.307744     -6.790296      0.992026
  C      -2.067333     -2.531320      2.688223
  C      -0.737780     -2.349487      3.067185
  C      -0.182202     -1.069947      3.182725
  C       1.216900     -0.855867      3.645888
  O       1.902122      0.083222      3.252005
  C       1.732974     -1.847604      4.683054
  O       1.072654     -2.675932      5.267157
  Cl      3.467455     -1.618042      5.050069
  C      -0.960884      0.051264      2.842909
  C      -2.281628     -0.112593      2.458477
  C      -2.865870     -1.394928      2.389548
  C      -4.277375     -1.555188      2.036134
  O      -5.002534     -2.511278      2.178074
  F      -4.811054     -0.419654      1.476657
  C      -6.950877     -4.673139      4.100796
  C      -6.992572     -4.626266      5.505393
  C      -8.053984     -4.041415      6.206352
  C      -8.106436     -3.971782      7.691812
  O      -9.149824     -3.818640      8.316290
  C      -6.757655     -4.013344      8.433623
  O      -5.678582     -3.819684      7.928440
  Cl     -6.933901     -4.323117     10.179733
  C      -9.156706     -3.544254      5.483076
  C      -9.142703     -3.594232      4.102451
  C      -8.051086     -4.126362      3.379246
  C      -8.172179     -3.979805      1.914517
  O      -9.129568     -3.593357      1.301730
  F      -7.004171     -4.204653      1.222367
  C      -2.686582     -5.054350      6.541011
  C      -1.883239     -3.908305      6.599392
  C      -1.489882     -3.347131      7.821321
  C      -0.639109     -2.129065      7.921299
  O       0.116180     -1.933125      8.871854
  C      -0.814827     -1.074457      6.839667
  O      -1.731055     -0.981585      6.051250
  Cl      0.461213      0.174936      6.869658
  C      -1.865892     -3.982211      9.019333
  C      -2.675849     -5.103218      8.982963
  C      -3.120683     -5.647983      7.760448
  C      -4.132259     -6.708936      7.761803
  O      -4.754326     -7.182271      6.846526
  F      -4.435453     -7.134330      9.041522
  H      -0.147130     -3.233266      3.303648
  H      -0.520128      1.045001      2.922145
  H      -2.892482      0.758649      2.225676
  H      -6.163671     -5.085025      6.039871
  H      -9.999868     -3.113555      6.022803
  H      -9.973840     -3.184225      3.528417
  H      -1.530193     -3.475478      5.665176
  H      -1.533715     -3.562319      9.968779
  H      -3.015165     -5.556371      9.912722
  N      -4.346198     -3.078936      4.910043
  N      -4.676267     -2.080446      5.644615
  H      -5.622219     -2.045862      6.025285
  H      -3.953807     -1.389575      5.881681
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.772859246859
  N      -2.572684     -3.858053      2.629501
  C      -2.229541     -4.672158      1.459156
  C      -2.324329     -6.136019      1.854978
  N      -3.542685     -6.360488      2.683379
  C      -4.745821     -6.619938      1.856792
  C      -5.978528     -6.429472      2.717218
  N      -5.798135     -5.223665      3.526231
  Mo     -3.958238     -4.479374      3.891835
  N      -3.055553     -5.557557      5.266354
  C      -2.506830     -6.859654      4.863013
  C      -3.318828     -7.420432      3.710960
  H      -2.538561     -7.573766      5.697597
  H      -1.444213     -6.731055      4.582743
  H      -4.297420     -7.735137      4.091820
  H      -2.819800     -8.293472      3.258403
  H      -6.862615     -6.362703      2.069834
  H      -6.140617     -7.295383      3.385669
  H      -4.751154     -5.880295      1.043633
  H      -4.703545     -7.630663      1.416241
  H      -1.201602     -4.449201      1.128827
  H      -2.901067     -4.429365      0.615093
  H      -1.454113     -6.393736      2.472432
  H      -2.332368     -6.800981      0.976001
  C      -2.053924     -2.542597      2.678491
  C      -0.728070     -2.369100      3.075952
  C      -0.164756     -1.091540      3.194288
  C       1.228464     -0.877884      3.675478
  O       1.920002      0.057333      3.283603
  C       1.729625     -1.855539      4.734117
  O       1.058314     -2.661877      5.334483
  Cl      3.455659     -1.609176      5.131175
  C      -0.928089      0.032874      2.832074
  C      -2.244326     -0.122588      2.431770
  C      -2.838965     -1.400079      2.367063
  C      -4.249808     -1.546876      2.006488
  O      -4.985523     -2.493661      2.147676
  F      -4.768947     -0.402861      1.448311
  C      -6.946838     -4.651444      4.106818
  C      -6.982846     -4.603516      5.510716
  C      -8.040470     -4.016284      6.214745
  C      -8.084084     -3.941779      7.698556
  O      -9.123153     -3.787990      8.330226
  C      -6.731991     -3.992343      8.427977
  O      -5.658369     -3.796450      7.914993
  Cl     -6.893283     -4.308363     10.173177
  C      -9.145569     -3.518312      5.496521
  C      -9.139369     -3.572535      4.116511
  C      -8.052735     -4.109327      3.389979
  C      -8.191037     -3.984631      1.925099
  O      -9.157864     -3.614218      1.317591
  F      -7.047046     -4.274074      1.217735
  C      -2.684310     -5.073481      6.537789
  C      -1.906462     -3.912085      6.597402
  C      -1.512076     -3.350983      7.817436
  C      -0.706462     -2.103568      7.908920
  O       0.050369     -1.878121      8.851903
  C      -0.966791     -1.042867      6.852642
  O      -1.923071     -0.976576      6.111203
  Cl      0.211939      0.297947      6.905888
  C      -1.854098     -4.007112      9.014776
  C      -2.640652     -5.145122      8.978595
  C      -3.093194     -5.686918      7.756760
  C      -4.080578     -6.770520      7.763356
  O      -4.702867     -7.253490      6.853351
  F      -4.357802     -7.210069      9.044201
  H      -0.148434     -3.255820      3.326566
  H      -0.480669      1.023637      2.910849
  H      -2.845188      0.752136      2.186515
  H      -6.150952     -5.060102      6.041794
  H      -9.985492     -3.085729      6.039758
  H      -9.974604     -3.166327      3.545617
  H      -1.580137     -3.461749      5.661726
  H      -1.521341     -3.586301      9.963519
  H      -2.958348     -5.613290      9.908579
  N      -4.313976     -3.066074      4.891007
  N      -4.615969     -2.051032      5.615223
  H      -5.551729     -2.002593      6.018783
  H      -3.873604     -1.381108      5.846893
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.772668414536
  N      -2.574620     -3.856061      2.624227
  C      -2.236935     -4.671685      1.452726
  C      -2.329168     -6.135366      1.849920
  N      -3.544146     -6.358490      2.683904
  C      -4.751893     -6.616968      1.863974
  C      -5.979661     -6.417498      2.728424
  N      -5.794142     -5.202895      3.524380
  Mo     -3.950538     -4.474286      3.893401
  N      -3.052061     -5.554917      5.265215
  C      -2.500191     -6.854913      4.858406
  C      -3.315829     -7.418098      3.710148
  H      -2.524389     -7.570408      5.692175
  H      -1.439274     -6.721163      4.574336
  H      -4.292837     -7.731586      4.096052
  H      -2.819509     -8.292254      3.256646
  H      -6.866360     -6.356424      2.085020
  H      -6.140053     -7.276661      3.406017
  H      -4.758238     -5.880156      1.048247
  H      -4.715695     -7.629299      1.426557
  H      -1.211623     -4.447605      1.115329
  H      -2.913890     -4.431092      0.612399
  H      -1.456320     -6.391127      2.464328
  H      -2.340001     -6.801900      0.972115
  C      -2.046008     -2.543682      2.675220
  C      -0.725684     -2.375810      3.091881
  C      -0.155965     -1.100597      3.207427
  C       1.227856     -0.888746      3.713100
  O       1.927744      0.046163      3.335668
  C       1.700908     -1.859295      4.790586
  O       1.024583     -2.695557      5.342717
  Cl      3.440219     -1.677377      5.164912
  C      -0.904247      0.025329      2.820222
  C      -2.215741     -0.124447      2.403398
  C      -2.819121     -1.397973      2.346502
  C      -4.230702     -1.534349      1.983941
  O      -4.974989     -2.472982      2.127693
  F      -4.739224     -0.383918      1.426539
  C      -6.942182     -4.634245      4.113822
  C      -6.975842     -4.589220      5.516816
  C      -8.032730     -4.006896      6.224646
  C      -8.069910     -3.936884      7.707898
  O      -9.106530     -3.783920      8.344430
  C      -6.715364     -3.982363      8.427245
  O      -5.645865     -3.776944      7.910189
  Cl     -6.863375     -4.309801     10.171933
  C      -9.140491     -3.509964      5.510941
  C      -9.137776     -3.560455      4.130557
  C      -8.051454     -4.092515      3.400444
  C      -8.194862     -3.963629      1.936781
  O      -9.172142     -3.615805      1.333355
  F      -7.065655     -4.288154      1.221204
  C      -2.686026     -5.076955      6.540402
  C      -1.936839     -3.898882      6.606923
  C      -1.556081     -3.335583      7.829007
  C      -0.793569     -2.063434      7.915221
  O      -0.029916     -1.809754      8.844933
  C      -1.092077     -1.026413      6.844845
  O      -2.030258     -1.027522      6.077806
  Cl      0.130117      0.273113      6.762768
  C      -1.877861     -4.007146      9.023317
  C      -2.636942     -5.163605      8.980681
  C      -3.079922     -5.707051      7.755611
  C      -4.036543     -6.817821      7.754363
  O      -4.596736     -7.352758      6.833182
  F      -4.250004     -7.320229      9.023931
  H      -0.156709     -3.263721      3.362070
  H      -0.450768      1.013408      2.895919
  H      -2.807427      0.752064      2.143459
  H      -6.141231     -5.044651      6.043934
  H      -9.979736     -3.080905      6.057760
  H      -9.974977     -3.154315      3.562722
  H      -1.629370     -3.431183      5.673150
  H      -1.555388     -3.583094      9.973970
  H      -2.941577     -5.645450      9.907844
  N      -4.293424     -3.053006      4.883180
  N      -4.575755     -2.024348      5.597987
  H      -5.501287     -1.967836      6.022089
  H      -3.817517     -1.372757      5.829283
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.773848365933
  N      -2.591042     -3.847629      2.618324
  C      -2.251976     -4.663565      1.449105
  C      -2.329640     -6.125111      1.854301
  N      -3.540761     -6.354106      2.690648
  C      -4.745982     -6.623965      1.872963
  C      -5.973675     -6.427069      2.736020
  N      -5.798934     -5.199805      3.513663
  Mo     -3.957492     -4.471323      3.891591
  N      -3.057324     -5.538496      5.270795
  C      -2.493532     -6.832598      4.865741
  C      -3.305726     -7.406466      3.721361
  H      -2.506106     -7.546507      5.701000
  H      -1.435263     -6.687052      4.577500
  H      -4.280816     -7.723780      4.109243
  H      -2.804028     -8.279901      3.272354
  H      -6.861270     -6.384336      2.093120
  H      -6.124631     -7.278505      3.425556
  H      -4.757052     -5.891843      1.052983
  H      -4.703623     -7.638486      1.441204
  H      -1.229881     -4.431929      1.107172
  H      -2.934420     -4.432477      0.610579
  H      -1.453463     -6.369067      2.468844
  H      -2.335686     -6.796896      0.980397
  C      -2.061886     -2.536927      2.671137
  C      -0.743772     -2.371698      3.095785
  C      -0.171429     -1.097839      3.211853
  C       1.215196     -0.887356      3.711946
  O       1.908792      0.053850      3.338220
  C       1.709530     -1.876733      4.762958
  O       1.047705     -2.727406      5.309811
  Cl      3.449058     -1.676951      5.129781
  C      -0.917845      0.029061      2.822648
  C      -2.227287     -0.119031      2.397038
  C      -2.831671     -1.391826      2.334405
  C      -4.241569     -1.528248      1.960217
  O      -4.986226     -2.467547      2.094384
  F      -4.744477     -0.376230      1.398834
  C      -6.952345     -4.644082      4.105641
  C      -6.988137     -4.608059      5.508798
  C      -8.054268     -4.044152      6.218357
  C      -8.093230     -3.982105      7.701794
  O      -9.130807     -3.840952      8.339875
  C      -6.737321     -4.012355      8.416765
  O      -5.673017     -3.785711      7.895963
  Cl     -6.871800     -4.356325     10.158817
  C      -9.167584     -3.557923      5.506334
  C      -9.161256     -3.597291      4.125698
  C      -8.066450     -4.108870      3.393450
  C      -8.209166     -3.960614      1.930842
  O      -9.194195     -3.627621      1.331351
  F      -7.078953     -4.267576      1.209331
  C      -2.693909     -5.052804      6.543856
  C      -1.919896     -3.889704      6.612189
  C      -1.527135     -3.336728      7.837050
  C      -0.710661     -2.097840      7.937276
  O       0.039212     -1.878130      8.887130
  C      -0.923473     -1.048925      6.857886
  O      -1.861182     -0.974317      6.093773
  Cl      0.309752      0.242635      6.884846
  C      -1.875194     -3.998264      9.029710
  C      -2.662880     -5.134645      8.984620
  C      -3.107742     -5.672085      7.758140
  C      -4.086088     -6.763860      7.754128
  O      -4.661623     -7.282105      6.832742
  F      -4.335742     -7.241460      9.026938
  H      -0.178242     -3.260763      3.369864
  H      -0.463043      1.016599      2.899023
  H      -2.815950      0.758320      2.132812
  H      -6.146614     -5.052543      6.034377
  H     -10.012992     -3.142885      6.054750
  H     -10.001607     -3.195410      3.559359
  H      -1.595233     -3.433686      5.678888
  H      -1.544571     -3.583350      9.981747
  H      -2.984555     -5.607436      9.910824
  N      -4.303065     -3.040445      4.866014
  N      -4.582405     -2.006051      5.573311
  H      -5.500730     -1.957124      6.014436
  H      -3.817446     -1.362291      5.808187
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.773848924097
  N      -2.601490     -3.844825      2.605273
  C      -2.271576     -4.659925      1.432854
  C      -2.337767     -6.121794      1.840995
  N      -3.542290     -6.353319      2.685839
  C      -4.750903     -6.623838      1.870070
  C      -5.977003     -6.420638      2.733946
  N      -5.799439     -5.190806      3.508037
  Mo     -3.960179     -4.468688      3.894951
  N      -3.049022     -5.540833      5.267239
  C      -2.480712     -6.831884      4.856505
  C      -3.298418     -7.406939      3.715555
  H      -2.482982     -7.546301      5.691731
  H      -1.425099     -6.681133      4.560585
  H      -4.270553     -7.725755      4.109718
  H      -2.798412     -8.279276      3.262661
  H      -6.868471     -6.374678      2.092747
  H      -6.128715     -7.269365      3.426355
  H      -4.762062     -5.892912      1.049012
  H      -4.711971     -7.639225      1.440180
  H      -1.254626     -4.423647      1.079518
  H      -2.965567     -4.433560      0.602386
  H      -1.455984     -6.360813      2.449456
  H      -2.348313     -6.795032      0.968281
  C      -2.059243     -2.539493      2.661376
  C      -0.737675     -2.390567      3.082999
  C      -0.145197     -1.124962      3.190406
  C       1.247336     -0.931210      3.681245
  O       1.953152     -0.005792      3.291391
  C       1.734996     -1.910063      4.745729
  O       1.048196     -2.679315      5.374951
  Cl      3.452239     -1.647083      5.173912
  C      -0.877208      0.010584      2.798426
  C      -2.192178     -0.119893      2.384559
  C      -2.816078     -1.383676      2.328535
  C      -4.231474     -1.500323      1.972279
  O      -4.982881     -2.434288      2.106165
  F      -4.731921     -0.337956      1.429870
  C      -6.954493     -4.646674      4.106811
  C      -6.987997     -4.620314      5.510184
  C      -8.055354     -4.066128      6.225308
  C      -8.088684     -4.005469      7.710802
  O      -9.126565     -3.872716      8.350483
  C      -6.732611     -4.020414      8.432797
  O      -5.662850     -3.786541      7.925565
  Cl     -6.877559     -4.364052     10.176948
  C      -9.172162     -3.580584      5.515867
  C      -9.166847     -3.612449      4.134168
  C      -8.070223     -4.117946      3.399506
  C      -8.202963     -3.979499      1.935609
  O      -9.165483     -3.599184      1.327626
  F      -7.052885     -4.259451      1.234133
  C      -2.686585     -5.054403      6.541122
  C      -1.922492     -3.885482      6.610078
  C      -1.541471     -3.325979      7.835756
  C      -0.744826     -2.074344      7.939781
  O      -0.004090     -1.843504      8.893954
  C      -0.977715     -1.020899      6.866612
  O      -1.912635     -0.958310      6.098149
  Cl      0.250263      0.276427      6.884328
  C      -1.887194     -3.989583      9.027990
  C      -2.663919     -5.133688      8.981792
  C      -3.099140     -5.676554      7.754387
  C      -4.065739     -6.778680      7.746624
  O      -4.676890     -7.261685      6.829164
  F      -4.386450     -7.191732      9.026243
  H      -0.183621     -3.287168      3.355471
  H      -0.406931      0.991536      2.865494
  H      -2.769629      0.765140      2.121245
  H      -6.145962     -5.064983      6.035833
  H     -10.018979     -3.171992      6.066990
  H     -10.009916     -3.213398      3.570083
  H      -1.598841     -3.427391      5.677629
  H      -1.564695     -3.569228      9.980485
  H      -2.985166     -5.607855      9.907455
  N      -4.312373     -3.049030      4.886426
  N      -4.587166     -2.010058      5.588317
  H      -5.496685     -1.961560      6.049910
  H      -3.814734     -1.379674      5.837509
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.775083476524
  N      -2.611851     -3.837687      2.601507
  C      -2.283368     -4.654110      1.429303
  C      -2.339686     -6.115245      1.842164
  N      -3.541984     -6.349259      2.690052
  C      -4.750568     -6.624666      1.875744
  C      -5.976664     -6.415627      2.737617
  N      -5.800882     -5.178129      3.500847
  Mo     -3.963803     -4.461484      3.897655
  N      -3.050259     -5.531093      5.270552
  C      -2.477203     -6.820520      4.859839
  C      -3.294256     -7.400550      3.721140
  H      -2.473477     -7.533868      5.695951
  H      -1.423011     -6.664871      4.561385
  H      -4.265277     -7.720131      4.117671
  H      -2.793357     -8.273042      3.269497
  H      -6.868423     -6.374942      2.096104
  H      -6.128362     -7.258435      3.437227
  H      -4.761418     -5.898284      1.050678
  H      -4.711994     -7.642360      1.451360
  H      -1.270148     -4.412292      1.069275
  H      -2.983905     -4.435144      0.602325
  H      -1.455435     -6.346858      2.449882
  H      -2.348274     -6.791858      0.971964
  C      -2.061777     -2.534723      2.662176
  C      -0.743528     -2.390498      3.096184
  C      -0.145257     -1.127033      3.202501
  C       1.242595     -0.935834      3.705973
  O       1.951977     -0.008357      3.327625
  C       1.720892     -1.919623      4.770590
  O       1.040926     -2.731255      5.352090
  Cl      3.461305     -1.733067      5.144251
  C      -0.867403      0.010475      2.798275
  C      -2.179522     -0.114767      2.374577
  C      -2.809730     -1.375331      2.319511
  C      -4.225027     -1.483479      1.960056
  O      -4.981271     -2.413182      2.091144
  F      -4.718626     -0.315183      1.422549
  C      -6.958862     -4.643655      4.103713
  C      -6.993497     -4.621460      5.506350
  C      -8.066684     -4.077480      6.221364
  C      -8.100871     -4.018384      7.706018
  O      -9.140437     -3.901344      8.346403
  C      -6.746146     -4.028369      8.427104
  O      -5.677751     -3.781294      7.924081
  Cl     -6.889381     -4.384267     10.169905
  C      -9.185979     -3.597939      5.512193
  C      -9.178766     -3.625363      4.130747
  C      -8.077857     -4.121774      3.396965
  C      -8.209501     -3.986152      1.932922
  O      -9.169153     -3.600424      1.324032
  F      -7.059952     -4.273094      1.233539
  C      -2.687004     -5.045755      6.544891
  C      -1.920684     -3.879002      6.611404
  C      -1.534302     -3.320034      7.835127
  C      -0.732261     -2.072077      7.931111
  O       0.009266     -1.835923      8.883143
  C      -0.965033     -1.025353      6.850960
  O      -1.913627     -0.955152      6.100517
  Cl      0.252879      0.280901      6.873341
  C      -1.878917     -3.981214      9.029078
  C      -2.659109     -5.123250      8.985682
  C      -3.099151     -5.665850      7.759604
  C      -4.067427     -6.766727      7.754770
  O      -4.647094     -7.282434      6.834555
  F      -4.349649     -7.214211      9.031929
  H      -0.197024     -3.288685      3.378866
  H      -0.392119      0.989067      2.864096
  H      -2.750299      0.772202      2.103433
  H      -6.149307     -5.061223      6.032803
  H     -10.036304     -3.197160      6.063650
  H     -10.024147     -3.231394      3.566494
  H      -1.598892     -3.422466      5.677511
  H      -1.552269     -3.561120      9.980240
  H      -2.979334     -5.595718      9.912525
  N      -4.317037     -3.039028      4.884121
  N      -4.586464     -1.993233      5.579528
  H      -5.487277     -1.947462      6.058030
  H      -3.804271     -1.379113      5.840390
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.775347917984
  N      -2.622505     -3.829600      2.596098
  C      -2.296528     -4.647803      1.424784
  C      -2.339527     -6.106755      1.844436
  N      -3.537415     -6.344091      2.696788
  C      -4.746333     -6.629406      1.889661
  C      -5.969220     -6.414498      2.752731
  N      -5.797206     -5.161989      3.493931
  Mo     -3.961338     -4.454352      3.897744
  N      -3.048596     -5.514445      5.273356
  C      -2.468812     -6.801256      4.865711
  C      -3.283409     -7.389299      3.729809
  H      -2.461103     -7.512805      5.703049
  H      -1.415531     -6.639137      4.568069
  H      -4.252942     -7.711302      4.128755
  H      -2.779645     -8.261551      3.281000
  H      -6.861136     -6.390122      2.114440
  H      -6.115146     -7.246763      3.466327
  H      -4.761203     -5.912410      1.056476
  H      -4.706473     -7.651374      1.476026
  H      -1.288215     -4.398997      1.056089
  H      -3.004463     -4.438445      0.601760
  H      -1.451746     -6.327891      2.450913
  H      -2.344973     -6.788385      0.978040
  C      -2.065459     -2.529664      2.655640
  C      -0.750297     -2.390917      3.098979
  C      -0.144213     -1.130749      3.197742
  C       1.242558     -0.942753      3.704384
  O       1.955868     -0.016983      3.329159
  C       1.716894     -1.935697      4.761507
  O       1.031383     -2.746862      5.337461
  Cl      3.454974     -1.750523      5.147009
  C      -0.857099      0.008411      2.782257
  C      -2.167175     -0.111972      2.349806
  C      -2.803293     -1.369388      2.297378
  C      -4.218053     -1.471254      1.927786
  O      -4.980356     -2.395190      2.054791
  F      -4.698856     -0.298277      1.385741
  C      -6.957872     -4.636325      4.104266
  C      -6.990778     -4.622886      5.506053
  C      -8.070263     -4.097205      6.225527
  C      -8.103578     -4.053611      7.708958
  O      -9.143375     -3.954646      8.352877
  C      -6.748062     -4.054289      8.417701
  O      -5.689804     -3.781279      7.907266
  Cl     -6.868050     -4.439128     10.155265
  C      -9.195506     -3.626580      5.522571
  C      -9.189067     -3.639746      4.141446
  C      -8.083012     -4.113013      3.401052
  C      -8.224624     -3.939497      1.940774
  O      -9.214008     -3.611480      1.346125
  F      -7.101620     -4.257948      1.213200
  C      -2.695650     -5.029843      6.551194
  C      -1.929934     -3.863219      6.629450
  C      -1.550630     -3.312287      7.859330
  C      -0.741138     -2.071040      7.964388
  O      -0.008055     -1.836501      8.922897
  C      -0.944228     -1.031947      6.870483
  O      -1.870134     -0.969150      6.091357
  Cl      0.330033      0.218222      6.848099
  C      -1.905418     -3.977928      9.047562
  C      -2.686564     -5.118339      8.992389
  C      -3.116728     -5.655201      7.760340
  C      -4.082966     -6.757613      7.744236
  O      -4.630924     -7.291591      6.815007
  F      -4.353791     -7.228343      9.015148
  H      -0.211625     -3.290430      3.393205
  H      -0.375771      0.984295      2.843863
  H      -2.730859      0.776432      2.068842
  H      -6.139971     -5.055856      6.026962
  H     -10.049564     -3.240805      6.079001
  H     -10.037989     -3.245809      3.582255
  H      -1.601684     -3.401955      5.699864
  H      -1.584829     -3.563625     10.003292
  H      -3.014335     -5.595093      9.914402
  N      -4.307568     -3.017408      4.863079
  N      -4.567285     -1.962395      5.550931
  H      -5.454787     -1.926460      6.053976
  H      -3.771146     -1.368708      5.820107
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.776212259771
  N      -2.639708     -3.821545      2.584313
  C      -2.319323     -4.640370      1.411786
  C      -2.345850     -6.098292      1.837899
  N      -3.537888     -6.340282      2.697190
  C      -4.748429     -6.630823      1.893149
  C      -5.970668     -6.407260      2.754280
  N      -5.799003     -5.147011      3.483950
  Mo     -3.965474     -4.448107      3.899392
  N      -3.044045     -5.505715      5.272799
  C      -2.457713     -6.789134      4.862331
  C      -3.274964     -7.382867      3.731145
  H      -2.439403     -7.499460      5.700635
  H      -1.407474     -6.619902      4.557881
  H      -4.241569     -7.707131      4.135579
  H      -2.770394     -8.254337      3.281746
  H      -6.864177     -6.385681      2.116136
  H      -6.117622     -7.232621      3.475463
  H      -4.763006     -5.919656      1.054992
  H      -4.710333     -7.655605      1.486510
  H      -1.317576     -4.383582      1.031402
  H      -3.038786     -4.440893      0.596362
  H      -1.453142     -6.308683      2.440975
  H      -2.350380     -6.784170      0.974814
  C      -2.069771     -2.527031      2.650960
  C      -0.757951     -2.402866      3.107983
  C      -0.137454     -1.149971      3.210955
  C       1.246267     -0.977094      3.730359
  O       1.969484     -0.053178      3.369821
  C       1.701990     -1.976333      4.790131
  O       1.008353     -2.794565      5.345595
  Cl      3.446917     -1.833571      5.163954
  C      -0.832741     -0.003094      2.786860
  C      -2.140885     -0.108361      2.344548
  C      -2.791920     -1.357932      2.288085
  C      -4.207590     -1.442074      1.916874
  O      -4.978012     -2.359571      2.035999
  F      -4.677053     -0.258301      1.386574
  C      -6.962863     -4.636428      4.102230
  C      -6.994874     -4.631953      5.503441
  C      -8.079784     -4.121544      6.226124
  C      -8.111886     -4.084510      7.710068
  O      -9.152621     -3.997525      8.354655
  C      -6.757036     -4.067925      8.420288
  O      -5.700348     -3.776245      7.916626
  Cl     -6.874688     -4.465682     10.156507
  C      -9.209055     -3.656709      5.525186
  C      -9.202150     -3.661401      4.143569
  C      -8.092053     -4.123012      3.401901
  C      -8.230311     -3.956902      1.940671
  O      -9.207152     -3.597828      1.343159
  F      -7.100665     -4.270426      1.221245
  C      -2.689185     -5.020079      6.550054
  C      -1.928766     -3.850191      6.623947
  C      -1.547951     -3.295381      7.851490
  C      -0.745483     -2.049236      7.950675
  O      -0.009068     -1.808082      8.904836
  C      -0.954256     -1.014675      6.852369
  O      -1.893556     -0.944180      6.090262
  Cl      0.314794      0.240255      6.825419
  C      -1.895322     -3.961178      9.041955
  C      -2.671756     -5.105228      8.991117
  C      -3.103348     -5.646250      7.761241
  C      -4.061565     -6.755615      7.749434
  O      -4.624190     -7.281247      6.824258
  F      -4.359513     -7.196113      9.025086
  H      -0.233384     -3.308557      3.408591
  H      -0.339931      0.966917      2.850505
  H      -2.692042      0.786577      2.059595
  H      -6.140434     -5.059034      6.023685
  H     -10.066955     -3.282456      6.083634
  H     -10.054926     -3.273690      3.585954
  H      -1.606680     -3.388458      5.692465
  H      -1.573446     -3.543706      9.995892
  H      -2.994362     -5.581963      9.914960
  N      -4.313094     -3.010482      4.862966
  N      -4.563483     -1.944988      5.539356
  H      -5.435414     -1.916083      6.070993
  H      -3.753653     -1.376449      5.824542
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.775769992204
  N      -2.660237     -3.813097      2.563513
  C      -2.338328     -4.639139      1.396683
  C      -2.343295     -6.093649      1.840222
  N      -3.530554     -6.338991      2.704286
  C      -4.741913     -6.640660      1.902374
  C      -5.968245     -6.407805      2.756748
  N      -5.802007     -5.137918      3.474451
  Mo     -3.973786     -4.438700      3.893172
  N      -3.041317     -5.486699      5.268674
  C      -2.449198     -6.769462      4.869766
  C      -3.262899     -7.374896      3.743466
  H      -2.428948     -7.472062      5.712875
  H      -1.400001     -6.597595      4.566129
  H      -4.228195     -7.700298      4.150455
  H      -2.754994     -8.247239      3.299399
  H      -6.860810     -6.392387      2.115646
  H      -6.116471     -7.225630      3.486237
  H      -4.755178     -5.939420      1.056064
  H      -4.702958     -7.669627      1.507469
  H      -1.342486     -4.372499      1.006472
  H      -3.066949     -4.457754      0.584160
  H      -1.446120     -6.285779      2.443872
  H      -2.342704     -6.789810      0.985027
  C      -2.082036     -2.522012      2.627614
  C      -0.769046     -2.409119      3.082783
  C      -0.133847     -1.162453      3.175556
  C       1.256379     -1.002447      3.681200
  O       1.993426     -0.100205      3.292537
  C       1.706767     -1.988837      4.755257
  O       0.992483     -2.726775      5.385429
  Cl      3.441789     -1.814546      5.150349
  C      -0.818437     -0.010153      2.748365
  C      -2.129544     -0.103485      2.314574
  C      -2.793650     -1.346812      2.262859
  C      -4.212063     -1.418405      1.894813
  O      -4.988056     -2.331342      2.009944
  F      -4.675069     -0.227597      1.371300
  C      -6.967762     -4.637835      4.100674
  C      -6.992952     -4.637700      5.502145
  C      -8.076862     -4.137708      6.232001
  C      -8.098661     -4.107971      7.717545
  O      -9.137394     -4.036122      8.369245
  C      -6.741285     -4.093474      8.425865
  O      -5.685104     -3.785495      7.929004
  Cl     -6.860502     -4.516605     10.159588
  C      -9.210350     -3.674810      5.536428
  C      -9.209464     -3.674884      4.153203
  C      -8.102036     -4.131490      3.405541
  C      -8.239353     -3.967075      1.943922
  O      -9.201274     -3.580550      1.349353
  F      -7.103698     -4.272246      1.233598
  C      -2.703009     -5.000871      6.551941
  C      -1.934747     -3.839784      6.642124
  C      -1.567573     -3.292481      7.878374
  C      -0.747080     -2.060339      7.995420
  O      -0.033652     -1.827841      8.975173
  C      -0.918564     -1.017093      6.894939
  O      -1.844842     -0.927847      6.115856
  Cl      0.350243      0.227448      6.926807
  C      -1.941663     -3.954543      9.061283
  C      -2.726172     -5.090050      8.993805
  C      -3.140325     -5.625183      7.754293
  C      -4.101409     -6.728695      7.719878
  O      -4.608785     -7.302058      6.776902
  F      -4.384675     -7.228851      8.982462
  H      -0.253605     -3.319797      3.382199
  H      -0.314845      0.955011      2.803241
  H      -2.671961      0.796429      2.027835
  H      -6.134397     -5.061363      6.018705
  H     -10.066826     -3.305724      6.099510
  H     -10.065309     -3.288535      3.599979
  H      -1.590588     -3.384820      5.718585
  H      -1.630535     -3.543064     10.022175
  H      -3.066864     -5.565448      9.911114
  N      -4.311632     -3.005203      4.863867
  N      -4.528556     -1.930242      5.539001
  H      -5.384802     -1.890601      6.104159
  H      -3.692381     -1.393911      5.832897
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.777000435567
  N      -2.683371     -3.799923      2.551526
  C      -2.353861     -4.632097      1.391789
  C      -2.336845     -6.083110      1.850556
  N      -3.521381     -6.334680      2.715456
  C      -4.730244     -6.649606      1.913466
  C      -5.962855     -6.408287      2.756955
  N      -5.807555     -5.125565      3.459627
  Mo     -3.987334     -4.426910      3.888942
  N      -3.047023     -5.464297      5.269405
  C      -2.443201     -6.744488      4.880813
  C      -3.249501     -7.363718      3.758949
  H      -2.418587     -7.440881      5.728404
  H      -1.395131     -6.565101      4.578229
  H      -4.213372     -7.692644      4.166454
  H      -2.735113     -8.235212      3.320911
  H      -6.851788     -6.403264      2.110387
  H      -6.112653     -7.216951      3.496226
  H      -4.740764     -5.960060      1.057699
  H      -4.687908     -7.683140      1.532549
  H      -1.363634     -4.354227      0.996317
  H      -3.087426     -4.469195      0.579855
  H      -1.437637     -6.255775      2.457451
  H      -2.326194     -6.788625      1.002987
  C      -2.095369     -2.512764      2.619513
  C      -0.783752     -2.411346      3.088244
  C      -0.136050     -1.170681      3.188152
  C       1.253940     -1.024291      3.703609
  O       2.000235     -0.125374      3.325577
  C       1.694022     -2.025067      4.770529
  O       0.977741     -2.789826      5.369884
  Cl      3.446730     -1.919863      5.128225
  C      -0.807558     -0.011591      2.758536
  C      -2.117934     -0.093149      2.312739
  C      -2.794332     -1.331121      2.250291
  C      -4.214229     -1.389934      1.869730
  O      -4.998813     -2.297840      1.973343
  F      -4.665784     -0.190987      1.349136
  C      -6.978092     -4.637408      4.090487
  C      -7.001517     -4.643407      5.491458
  C      -8.089458     -4.159154      6.225331
  C      -8.108984     -4.142592      7.711065
  O      -9.147880     -4.084474      8.363770
  C      -6.753033     -4.125970      8.421287
  O      -5.697738     -3.795532      7.936665
  Cl     -6.877217     -4.580706     10.148728
  C      -9.227443     -3.702640      5.533139
  C      -9.228392     -3.696293      4.149065
  C      -8.117472     -4.139145      3.397560
  C      -8.257963     -3.968995      1.935707
  O      -9.231042     -3.597395      1.343304
  F      -7.124923     -4.273874      1.222218
  C      -2.710321     -4.977031      6.551552
  C      -1.942239     -3.819013      6.637769
  C      -1.558737     -3.284807      7.871777
  C      -0.734598     -2.057153      7.984224
  O      -0.001393     -1.839233      8.939537
  C      -0.917184     -1.002433      6.907627
  O      -1.852318     -0.904989      6.144014
  Cl      0.380859      0.210028      6.913581
  C      -1.916217     -3.959124      9.055244
  C      -2.703378     -5.090370      8.991613
  C      -3.135300     -5.609341      7.755624
  C      -4.102486     -6.698442      7.729096
  O      -4.651464     -7.211218      6.795429
  F      -4.397168     -7.169391      8.995906
  H      -0.278836     -3.326870      3.391698
  H      -0.294397      0.949386      2.819535
  H      -2.650014      0.812343      2.023768
  H      -6.139010     -5.062382      6.004833
  H     -10.087425     -3.344690      6.098890
  H     -10.088648     -3.314637      3.598715
  H      -1.606716     -3.359962      5.711622
  H      -1.591747     -3.559075     10.013568
  H      -3.034094     -5.572639      9.909577
  N      -4.317440     -2.993276      4.858171
  N      -4.506995     -1.911040      5.528120
  H      -5.344050     -1.869641      6.121352
  H      -3.652747     -1.410549      5.835282
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.775369622122
  N      -2.686623     -3.800542      2.529139
  C      -2.360574     -4.636263      1.370954
  C      -2.332736     -6.083076      1.837527
  N      -3.509866     -6.336026      2.712203
  C      -4.726354     -6.651605      1.918948
  C      -5.956914     -6.405489      2.766392
  N      -5.798239     -5.121279      3.462122
  Mo     -3.974146     -4.428796      3.876740
  N      -3.027008     -5.458384      5.255948
  C      -2.417978     -6.737090      4.868694
  C      -3.228581     -7.361276      3.753553
  H      -2.387865     -7.432660      5.719041
  H      -1.370719     -6.554708      4.560953
  H      -4.189130     -7.693433      4.166765
  H      -2.713377     -8.230962      3.313014
  H      -6.846776     -6.401462      2.122030
  H      -6.106719     -7.210245      3.509775
  H      -4.740089     -5.967226      1.058719
  H      -4.687808     -7.687442      1.542026
  H      -1.374380     -4.355287      0.967295
  H      -3.099521     -4.481393      0.562994
  H      -1.429177     -6.246236      2.440135
  H      -2.322648     -6.793232      0.993841
  C      -2.098262     -2.512346      2.594354
  C      -0.788574     -2.409486      3.064003
  C      -0.143945     -1.168413      3.165168
  C       1.242798     -1.018074      3.689142
  O       1.982717     -0.109722      3.325829
  C       1.676822     -2.013973      4.764338
  O       0.965270     -2.817204      5.324908
  Cl      3.439553     -1.950041      5.094857
  C      -0.815100     -0.011504      2.729956
  C      -2.122322     -0.094905      2.278823
  C      -2.795360     -1.331606      2.221274
  C      -4.211430     -1.389135      1.838560
  O      -4.995921     -2.294103      1.938152
  F      -4.655527     -0.188541      1.323440
  C      -6.960459     -4.630339      4.105286
  C      -6.968383     -4.633149      5.506329
  C      -8.048182     -4.146905      6.249812
  C      -8.055929     -4.137157      7.735444
  O      -9.086782     -4.068336      8.394809
  C      -6.695476     -4.137205      8.433551
  O      -5.645950     -3.802431      7.940936
  Cl     -6.803004     -4.612954     10.154551
  C      -9.192088     -3.688684      5.568659
  C      -9.208706     -3.685959      4.185117
  C      -8.107965     -4.133304      3.422055
  C      -8.280208     -3.974221      1.958899
  O      -9.277260     -3.614463      1.380356
  F      -7.167954     -4.303975      1.210096
  C      -2.720787     -4.985030      6.553060
  C      -1.967204     -3.807559      6.674758
  C      -1.634752     -3.262404      7.926522
  C      -0.811754     -2.029852      8.073660
  O      -0.147187     -1.785013      9.100393
  C      -0.896723     -1.013417      6.913562
  O      -1.772361     -0.931666      6.068546
  Cl      0.409655      0.204776      6.937136
  C      -2.036337     -3.936801      9.094607
  C      -2.800609     -5.096040      8.995785
  C      -3.174883     -5.636450      7.739507
  C      -4.113843     -6.773193      7.674233
  O      -4.648426     -7.278912      6.723625
  F      -4.488252     -7.183232      8.935072
  H      -0.283833     -3.323886      3.372649
  H      -0.304398      0.949133      2.791444
  H      -2.654655      0.808897      1.987120
  H      -6.099487     -5.051306      6.010931
  H     -10.046381     -3.329756      6.142421
  H     -10.076323     -3.306062      3.643032
  H      -1.606621     -3.335678      5.762379
  H      -1.753185     -3.525681     10.068701
  H      -3.155536     -5.588025      9.900840
  N      -4.267439     -2.980233      4.844134
  N      -4.431310     -1.893683      5.523157
  H      -5.254555     -1.859726      6.134232
  H      -3.567704     -1.411675      5.831351
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.777016240656
  N      -2.703425     -3.792879      2.552439
  C      -2.364599     -4.629220      1.397895
  C      -2.332435     -6.076192      1.862370
  N      -3.514942     -6.334448      2.726645
  C      -4.723249     -6.651180      1.922385
  C      -5.960897     -6.406568      2.758982
  N      -5.812250     -5.123698      3.458403
  Mo     -3.996902     -4.426628      3.893727
  N      -3.048433     -5.458997      5.273481
  C      -2.437027     -6.739529      4.887576
  C      -3.240086     -7.362789      3.765931
  H      -2.409355     -7.435113      5.738273
  H      -1.389088     -6.557224      4.584276
  H      -4.202899     -7.696687      4.171640
  H      -2.720861     -8.230264      3.325657
  H      -6.843721     -6.400829      2.107527
  H      -6.116720     -7.211110      3.498700
  H      -4.731045     -5.967575      1.061442
  H      -4.680045     -7.687813      1.547251
  H      -1.378128     -4.343925      1.001552
  H      -3.097747     -4.478119      0.585678
  H      -1.434143     -6.234881      2.472023
  H      -2.310969     -6.785302      1.018583
  C      -2.112747     -2.506483      2.620720
  C      -0.801397     -2.409083      3.084949
  C      -0.152158     -1.171530      3.189996
  C       1.237913     -1.032124      3.706809
  O       1.976393     -0.118240      3.357198
  C       1.680695     -2.056153      4.750057
  O       0.968569     -2.853393      5.316297
  Cl      3.432060     -1.957674      5.112692
  C      -0.820953     -0.010215      2.765915
  C      -2.129344     -0.088051      2.317030
  C      -2.806246     -1.322592      2.252534
  C      -4.222372     -1.374444      1.866806
  O      -5.009607     -2.279564      1.954965
  F      -4.663960     -0.169521      1.361066
  C      -6.980347     -4.634923      4.088502
  C      -7.006538     -4.641015      5.487849
  C      -8.095884     -4.157125      6.217486
  C      -8.130619     -4.153082      7.700421
  O      -9.169116     -4.076168      8.340143
  C      -6.783733     -4.147488      8.422253
  O      -5.728121     -3.813033      7.954175
  Cl     -6.920813     -4.619979     10.138342
  C      -9.225225     -3.695538      5.523138
  C      -9.218787     -3.684959      4.141378
  C      -8.110908     -4.131799      3.393788
  C      -8.244844     -3.957255      1.934976
  O      -9.206589     -3.572405      1.345848
  F      -7.121687     -4.283069      1.222061
  C      -2.711215     -4.975179      6.555745
  C      -1.948665     -3.802429      6.640277
  C      -1.568355     -3.259351      7.873499
  C      -0.735906     -2.033978      7.986344
  O      -0.010269     -1.815276      8.946172
  C      -0.872297     -1.001396      6.876750
  O      -1.796269     -0.889982      6.102798
  Cl      0.461463      0.186819      6.848418
  C      -1.930884     -3.931899      9.057245
  C      -2.708158     -5.080375      8.994991
  C      -3.129107     -5.618812      7.760318
  C      -4.067827     -6.761017      7.737504
  O      -4.610702     -7.306554      6.806419
  F      -4.381424     -7.201615      9.011425
  H      -0.298555     -3.325982      3.386619
  H      -0.306523      0.948351      2.830334
  H      -2.659179      0.818408      2.030701
  H      -6.149037     -5.061507      6.000219
  H     -10.085454     -3.337599      6.085881
  H     -10.072424     -3.298500      3.589734
  H      -1.613392     -3.335611      5.711953
  H      -1.610131     -3.524228     10.015074
  H      -3.032229     -5.569679      9.912992
  N      -4.310314     -2.986085      4.860581
  N      -4.491590     -1.902232      5.535115
  H      -5.314127     -1.875454      6.133081
  H      -3.641845     -1.425687      5.860346
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.775398291256
  N      -2.711498     -3.785556      2.551107
  C      -2.369234     -4.619340      1.397226
  C      -2.333437     -6.065918      1.862482
  N      -3.515903     -6.327747      2.724874
  C      -4.720898     -6.645007      1.919564
  C      -5.956719     -6.406707      2.756951
  N      -5.811351     -5.121412      3.455617
  Mo     -4.000511     -4.423185      3.891452
  N      -3.054577     -5.453110      5.273990
  C      -2.442415     -6.733016      4.888304
  C      -3.241512     -7.357117      3.764290
  H      -2.414170     -7.428295      5.737961
  H      -1.394679     -6.548090      4.587069
  H      -4.204241     -7.692718      4.168184
  H      -2.720348     -8.223810      3.325178
  H      -6.842906     -6.405347      2.104415
  H      -6.107395     -7.213393      3.498413
  H      -4.730115     -5.960124      1.059901
  H      -4.675398     -7.679855      1.543365
  H      -1.383185     -4.331649      1.001996
  H      -3.102007     -4.468913      0.584306
  H      -1.435382     -6.220994      2.474014
  H      -2.307653     -6.775417      1.019285
  C      -2.117404     -2.501945      2.626422
  C      -0.807851     -2.412346      3.098905
  C      -0.151832     -1.178422      3.207260
  C       1.240348     -1.045837      3.715071
  O       1.986990     -0.144782      3.347791
  C       1.683766     -2.063137      4.760262
  O       0.966751     -2.815583      5.371805
  Cl      3.425519     -1.935819      5.135918
  C      -0.813401     -0.012624      2.786576
  C      -2.121427     -0.082750      2.336066
  C      -2.805350     -1.315138      2.259336
  C      -4.221203     -1.360998      1.857852
  O      -5.014358     -2.264598      1.932900
  F      -4.654689     -0.153284      1.343224
  C      -6.985289     -4.643251      4.089421
  C      -7.009070     -4.643555      5.489244
  C      -8.110253     -4.172094      6.216947
  C      -8.140262     -4.157237      7.701150
  O      -9.190536     -4.129754      8.345730
  C      -6.782844     -4.101168      8.421981
  O      -5.727889     -3.737041      7.951134
  Cl     -6.907154     -4.573967     10.141444
  C      -9.263329     -3.743689      5.520483
  C      -9.261230     -3.741268      4.137776
  C      -8.133543     -4.164391      3.392361
  C      -8.282505     -4.015549      1.928914
  O      -9.269366     -3.657112      1.333203
  F      -7.137653     -4.296027      1.214362
  C      -2.709686     -4.968955      6.552334
  C      -1.925234     -3.837294      6.631342
  C      -1.525540     -3.312555      7.861373
  C      -0.685387     -2.100309      7.971061
  O       0.032941     -1.885776      8.942407
  C      -0.855638     -1.038190      6.896996
  O      -1.797013     -0.920266      6.138228
  Cl      0.449410      0.168629      6.913270
  C      -1.884327     -3.975919      9.046246
  C      -2.689531     -5.077756      8.989292
  C      -3.135021     -5.584669      7.758026
  C      -4.112205     -6.646025      7.739119
  O      -4.657114     -7.166878      6.806435
  F      -4.391076     -7.125899      9.005056
  H      -0.310988     -3.332192      3.397697
  H      -0.294269      0.943707      2.854584
  H      -2.645250      0.827674      2.050128
  H      -6.133505     -5.048763      6.004466
  H     -10.137824     -3.404423      6.082212
  H     -10.135281     -3.383162      3.584277
  H      -1.589490     -3.392773      5.703313
  H      -1.550678     -3.583172     10.001497
  H      -3.024193     -5.546270      9.908799
  N      -4.317935     -2.969703      4.842758
  N      -4.458051     -1.843958      5.489486
  H      -5.268649     -1.783621      6.122675
  H      -3.577615     -1.376125      5.783811
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.777704223444
  N      -2.710542     -3.785968      2.544468
  C      -2.366501     -4.626890      1.394127
  C      -2.329634     -6.071055      1.865334
  N      -3.513551     -6.328681      2.726869
  C      -4.719722     -6.647274      1.919336
  C      -5.958800     -6.402335      2.752826
  N      -5.813186     -5.117429      3.450594
  Mo     -4.001543     -4.418007      3.889629
  N      -3.049885     -5.449598      5.271528
  C      -2.440332     -6.732027      4.890729
  C      -3.241018     -7.356620      3.767932
  H      -2.416546     -7.423382      5.743105
  H      -1.391683     -6.552706      4.590908
  H      -4.204880     -7.689977      4.172220
  H      -2.721188     -8.224841      3.329195
  H      -6.841663     -6.398629      2.098295
  H      -6.114596     -7.206169      3.495132
  H      -4.725760     -5.966599      1.056349
  H      -4.675446     -7.684942      1.547689
  H      -1.380184     -4.339730      0.997321
  H      -3.099672     -4.482068      0.580101
  H      -1.432550     -6.222750      2.479133
  H      -2.302670     -6.784666      1.025076
  C      -2.112976     -2.503441      2.614199
  C      -0.800219     -2.416655      3.078800
  C      -0.138957     -1.184196      3.172449
  C       1.256079     -1.055569      3.676710
  O       2.011971     -0.168017      3.289913
  C       1.688754     -2.056613      4.745839
  O       0.964402     -2.798483      5.363678
  Cl      3.447696     -1.987440      5.077730
  C      -0.798788     -0.018011      2.742293
  C      -2.109879     -0.085067      2.302450
  C      -2.798256     -1.314241      2.243888
  C      -4.215148     -1.355546      1.856944
  O      -5.008701     -2.257222      1.939134
  F      -4.648806     -0.144796      1.350138
  C      -6.983022     -4.634595      4.084730
  C      -7.002115     -4.643767      5.485084
  C      -8.093724     -4.171465      6.223488
  C      -8.117839     -4.174545      7.709916
  O      -9.160604     -4.132858      8.359703
  C      -6.764943     -4.168308      8.428673
  O      -5.709484     -3.817742      7.960673
  Cl     -6.895917     -4.670222     10.141867
  C      -9.236537     -3.720242      5.534894
  C      -9.237776     -3.706446      4.151570
  C      -8.124043     -4.139665      3.395982
  C      -8.268464     -3.969424      1.935126
  O      -9.246281     -3.595774      1.346467
  F      -7.137769     -4.272641      1.216707
  C      -2.713412     -4.966272      6.555600
  C      -1.941172     -3.804786      6.646295
  C      -1.564575     -3.265784      7.883394
  C      -0.738065     -2.036862      8.005860
  O      -0.040187     -1.799724      8.993846
  C      -0.884034     -1.000933      6.906875
  O      -1.791420     -0.905865      6.111902
  Cl      0.408260      0.210636      6.929439
  C      -1.935445     -3.937567      9.064253
  C      -2.720075     -5.076449      8.995482
  C      -3.142990     -5.602124      7.757093
  C      -4.103577     -6.706373      7.727205
  O      -4.649885     -7.227294      6.792158
  F      -4.405484     -7.172764      8.994576
  H      -0.304500     -3.338825      3.381757
  H      -0.275638      0.936349      2.797626
  H      -2.632299      0.825974      2.011626
  H      -6.133727     -5.058515      5.994027
  H     -10.099668     -3.372421      6.102871
  H     -10.101859     -3.328639      3.604966
  H      -1.597451     -3.343042      5.721947
  H      -1.620031     -3.531350     10.025526
  H      -3.056756     -5.558355      9.911500
  N      -4.315890     -2.973077      4.850811
  N      -4.471102     -1.896132      5.532855
  H      -5.283224     -1.869456      6.154617
  H      -3.602637     -1.439738      5.859321
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.775767307249
  N      -2.725879     -3.790752      2.534877
  C      -2.380887     -4.625512      1.381098
  C      -2.328104     -6.069335      1.851809
  N      -3.504153     -6.340706      2.722525
  C      -4.717018     -6.666395      1.927025
  C      -5.952537     -6.431027      2.771651
  N      -5.808204     -5.144064      3.464676
  Mo     -3.997778     -4.439057      3.884782
  N      -3.038003     -5.458904      5.261801
  C      -2.415428     -6.735629      4.879598
  C      -3.214588     -7.366571      3.759371
  H      -2.384463     -7.429737      5.732360
  H      -1.367283     -6.545448      4.577956
  H      -4.172416     -7.712081      4.167592
  H      -2.687618     -8.227627      3.316708
  H      -6.839191     -6.435505      2.122639
  H      -6.098761     -7.235081      3.516753
  H      -4.735552     -5.987497      1.062363
  H      -4.668910     -7.703517      1.554977
  H      -1.399319     -4.328861      0.978258
  H      -3.120021     -4.485092      0.571310
  H      -1.424975     -6.211659      2.460053
  H      -2.297822     -6.781639      1.010955
  C      -2.138228     -2.502890      2.606342
  C      -0.828200     -2.401847      3.070736
  C      -0.186615     -1.162753      3.191522
  C       1.202691     -1.019352      3.707474
  O       1.933703     -0.098148      3.366088
  C       1.654610     -2.049469      4.738654
  O       0.949464     -2.860586      5.295705
  Cl      3.406834     -1.955945      5.087108
  C      -0.861229     -0.002745      2.783082
  C      -2.166828     -0.084469      2.329912
  C      -2.835829     -1.321809      2.248547
  C      -4.245916     -1.377280      1.849317
  O      -5.028278     -2.283021      1.920523
  F      -4.683146     -0.172398      1.352630
  C      -6.973622     -4.652504      4.098251
  C      -6.993797     -4.641052      5.499178
  C      -8.075135     -4.140511      6.221574
  C      -8.110941     -4.118961      7.702916
  O      -9.146186     -4.022368      8.335743
  C      -6.765399     -4.104855      8.429337
  O      -5.712310     -3.770561      7.962749
  Cl     -6.898627     -4.572783     10.141965
  C      -9.201819     -3.683177      5.522670
  C      -9.205366     -3.693867      4.141553
  C      -8.107477     -4.157096      3.398524
  C      -8.250530     -4.001676      1.937634
  O      -9.209752     -3.613645      1.346792
  F      -7.138834     -4.352155      1.214462
  C      -2.718247     -4.979475      6.552892
  C      -1.950670     -3.810067      6.658934
  C      -1.585135     -3.275133      7.903965
  C      -0.735022     -2.062497      8.040144
  O      -0.009581     -1.873123      9.006569
  C      -0.827002     -1.018191      6.924509
  O      -1.755720     -0.859086      6.152680
  Cl      0.557493      0.137957      6.898109
  C      -1.971029     -3.950754      9.078004
  C      -2.757070     -5.091938      8.994564
  C      -3.161164     -5.622972      7.747216
  C      -4.111430     -6.750044      7.700888
  O      -4.652089     -7.272528      6.758078
  F      -4.451341     -7.183462      8.966688
  H      -0.321440     -3.316034      3.363798
  H      -0.353339      0.957959      2.862519
  H      -2.700287      0.820442      2.054226
  H      -6.135985     -5.056652      6.014627
  H     -10.053928     -3.312629      6.081698
  H     -10.058316     -3.311267      3.587338
  H      -1.593817     -3.346975      5.740261
  H      -1.661975     -3.550336     10.045353
  H      -3.101232     -5.581311      9.905308
  N      -4.284170     -2.992981      4.845366
  N      -4.402872     -1.854793      5.499411
  H      -5.210914     -1.783452      6.140416
  H      -3.507792     -1.405764      5.794683
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.777754160074
  N      -2.720368     -3.781640      2.542644
  C      -2.369988     -4.622749      1.394604
  C      -2.325639     -6.065472      1.868769
  N      -3.509116     -6.328653      2.729518
  C      -4.714604     -6.649078      1.922492
  C      -5.954734     -6.408070      2.755867
  N      -5.811852     -5.123411      3.454868
  Mo     -4.003900     -4.420126      3.889108
  N      -3.048966     -5.446881      5.271261
  C      -2.436279     -6.729173      4.893722
  C      -3.232958     -7.356427      3.769428
  H      -2.414645     -7.419820      5.747426
  H      -1.386717     -6.548546      4.597209
  H      -4.195455     -7.695046      4.172020
  H      -2.708758     -8.221446      3.330354
  H      -6.836828     -6.405531      2.099964
  H      -6.109779     -7.213085      3.497079
  H      -4.721952     -5.969524      1.058663
  H      -4.668134     -7.686436      1.551550
  H      -1.385384     -4.330940      0.998235
  H      -3.102335     -4.482593      0.579615
  H      -1.428888     -6.210002      2.484586
  H      -2.292028     -6.780430      1.030166
  C      -2.123644     -2.498127      2.613373
  C      -0.811728     -2.410257      3.078409
  C      -0.154883     -1.177439      3.185994
  C       1.237524     -1.050014      3.697537
  O       1.985535     -0.146165      3.340653
  C       1.673648     -2.074928      4.741045
  O       0.952903     -2.850601      5.325446
  Cl      3.426357     -1.996659      5.091402
  C      -0.816380     -0.010735      2.765551
  C      -2.125018     -0.079413      2.316217
  C      -2.810168     -1.309847      2.247559
  C      -4.223876     -1.352069      1.851408
  O      -5.016647     -2.252953      1.925183
  F      -4.653389     -0.141395      1.347623
  C      -6.981495     -4.638168      4.087866
  C      -7.001191     -4.641572      5.487823
  C      -8.095304     -4.165175      6.220763
  C      -8.130456     -4.169188      7.704907
  O      -9.173953     -4.110736      8.345162
  C      -6.780659     -4.155613      8.431003
  O      -5.724149     -3.798590      7.968702
  Cl     -6.916703     -4.657711     10.140141
  C      -9.236311     -3.714922      5.529021
  C      -9.236065     -3.706565      4.146806
  C      -8.122416     -4.145514      3.395673
  C      -8.266833     -3.983404      1.934990
  O      -9.241198     -3.605904      1.344462
  F      -7.138790     -4.302051      1.215170
  C      -2.715291     -4.964294      6.556059
  C      -1.942361     -3.808646      6.646099
  C      -1.564349     -3.270504      7.882215
  C      -0.724773     -2.054145      8.000758
  O      -0.006834     -1.842544      8.973434
  C      -0.854458     -1.012364      6.888629
  O      -1.788602     -0.882619      6.120441
  Cl      0.491052      0.175647      6.861845
  C      -1.937771     -3.934406      9.063806
  C      -2.725868     -5.065295      8.996268
  C      -3.144778     -5.596884      7.757460
  C      -4.092418     -6.717236      7.727044
  O      -4.633072     -7.252149      6.791155
  F      -4.405150     -7.160103      8.996554
  H      -0.314645     -3.331241      3.377671
  H      -0.296584      0.944706      2.833175
  H      -2.648653      0.831253      2.031194
  H      -6.132857     -5.056118      5.997340
  H     -10.102194     -3.366681      6.094357
  H     -10.100776     -3.331891      3.597714
  H      -1.595804     -3.354783      5.721788
  H      -1.619667     -3.530835     10.024199
  H      -3.060833     -5.545809      9.912864
  N      -4.305214     -2.971172      4.846465
  N      -4.454183     -1.884205      5.522908
  H      -5.257062     -1.861618      6.145662
  H      -3.592000     -1.429996      5.844234
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.775001297839
  N      -2.731697     -3.780922      2.537177
  C      -2.381827     -4.624429      1.390056
  C      -2.335472     -6.066069      1.866348
  N      -3.516496     -6.327792      2.729693
  C      -4.723633     -6.654680      1.924977
  C      -5.962059     -6.411464      2.760382
  N      -5.819547     -5.123847      3.453025
  Mo     -4.013586     -4.415660      3.890185
  N      -3.050274     -5.442442      5.267876
  C      -2.437069     -6.724466      4.890189
  C      -3.237627     -7.353960      3.769775
  H      -2.409912     -7.412984      5.745899
  H      -1.387882     -6.543447      4.589005
  H      -4.199081     -7.692310      4.176474
  H      -2.714739     -8.219524      3.329054
  H      -6.845220     -6.412853      2.106365
  H      -6.114582     -7.212703      3.506424
  H      -4.734335     -5.979140      1.058189
  H      -4.676283     -7.694477      1.558212
  H      -1.397016     -4.332388      0.991302
  H      -3.117073     -4.486582      0.575990
  H      -1.437090     -6.208648      2.481208
  H      -2.303007     -6.782954      1.028842
  C      -2.126555     -2.503560      2.610867
  C      -0.811667     -2.426509      3.081314
  C      -0.141312     -1.198019      3.175867
  C       1.255662     -1.078134      3.680538
  O       2.019699     -0.200340      3.284620
  C       1.675753     -2.065227      4.767706
  O       0.940689     -2.777397      5.404609
  Cl      3.434077     -2.006992      5.100616
  C      -0.794259     -0.026503      2.744172
  C      -2.107398     -0.084137      2.303462
  C      -2.805086     -1.309264      2.242406
  C      -4.223041     -1.341570      1.851905
  O      -5.021330     -2.242148      1.925910
  F      -4.650675     -0.123298      1.346672
  C      -6.988973     -4.640728      4.082870
  C      -7.008434     -4.640477      5.484016
  C      -8.101442     -4.166752      6.215600
  C      -8.130380     -4.160353      7.701484
  O      -9.179204     -4.131848      8.346680
  C      -6.781231     -4.136918      8.429865
  O      -5.725170     -3.776963      7.974160
  Cl     -6.920291     -4.640876     10.141400
  C      -9.246936     -3.728380      5.520745
  C      -9.247640     -3.722944      4.137317
  C      -8.130007     -4.153247      3.387931
  C      -8.268958     -3.984858      1.925839
  O      -9.249151     -3.618266      1.331096
  F      -7.135252     -4.275929      1.213904
  C      -2.705979     -4.957895      6.548800
  C      -1.928782     -3.795354      6.636533
  C      -1.536546     -3.270591      7.873904
  C      -0.721331     -2.031212      8.005146
  O      -0.051647     -1.764916      9.013586
  C      -0.879406     -1.008959      6.922948
  O      -1.749020     -0.949479      6.097964
  Cl      0.345380      0.216480      7.006169
  C      -1.895769     -3.960176      9.053078
  C      -2.681654     -5.102110      8.985561
  C      -3.122850     -5.608247      7.751038
  C      -4.088905     -6.705840      7.726235
  O      -4.651827     -7.202075      6.794938
  F      -4.360297     -7.215842      8.988028
  H      -0.320704     -3.353241      3.385454
  H      -0.263959      0.924708      2.800462
  H      -2.623863      0.831433      2.012269
  H      -6.141742     -5.049880      5.999658
  H     -10.112160     -3.382217      6.084716
  H     -10.112672     -3.352238      3.586236
  H      -1.596126     -3.316396      5.709816
  H      -1.570160     -3.563244     10.012787
  H      -3.008959     -5.595938      9.900771
  N      -4.327845     -2.962715      4.851956
  N      -4.459457     -1.854816      5.524191
  H      -5.266326     -1.805230      6.174395
  H      -3.563120     -1.413349      5.843514
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.778098710542
  N      -2.729586     -3.780147      2.542065
  C      -2.376457     -4.621452      1.394483
  C      -2.326691     -6.063517      1.869875
  N      -3.509186     -6.329960      2.730944
  C      -4.714650     -6.654116      1.924732
  C      -5.954961     -6.414604      2.758611
  N      -5.813944     -5.129141      3.456302
  Mo     -4.008333     -4.422264      3.891744
  N      -3.049005     -5.448123      5.271701
  C      -2.433625     -6.729546      4.893707
  C      -3.229849     -7.357856      3.769704
  H      -2.410254     -7.420189      5.747676
  H      -1.384010     -6.547123      4.596918
  H      -4.191213     -7.699292      4.172984
  H      -2.703956     -8.221156      3.329152
  H      -6.836786     -6.414251      2.102724
  H      -6.108615     -7.218895      3.500926
  H      -4.724120     -5.976142      1.059714
  H      -4.666176     -7.692188      1.555312
  H      -1.392863     -4.326337      0.996998
  H      -3.110366     -4.484369      0.579885
  H      -1.429253     -6.203905      2.486103
  H      -2.290165     -6.779241      1.031957
  C      -2.130780     -2.497915      2.613928
  C      -0.817506     -2.412693      3.073990
  C      -0.157207     -1.181182      3.174016
  C       1.238560     -1.056197      3.675044
  O       1.992860     -0.166323      3.293954
  C       1.672303     -2.064636      4.735020
  O       0.947284     -2.810945      5.348144
  Cl      3.431051     -2.006766      5.058615
  C      -0.817717     -0.013482      2.754388
  C      -2.127996     -0.079266      2.314820
  C      -2.815591     -1.308167      2.249689
  C      -4.229195     -1.347275      1.854512
  O      -5.022440     -2.247824      1.923408
  F      -4.656766     -0.134191      1.354116
  C      -6.983691     -4.642572      4.086967
  C      -7.005774     -4.643009      5.487365
  C      -8.098029     -4.162437      6.217219
  C      -8.134452     -4.161454      7.701789
  O      -9.180686     -4.112851      8.341282
  C      -6.788632     -4.158787      8.432460
  O      -5.731685     -3.805304      7.975436
  Cl     -6.931308     -4.671767     10.138443
  C      -9.234663     -3.710910      5.522122
  C      -9.232335     -3.705035      4.139800
  C      -8.120356     -4.148031      3.391843
  C      -8.255214     -3.981320      1.931765
  O      -9.221397     -3.599174      1.337607
  F      -7.125687     -4.300372      1.219378
  C      -2.713934     -4.965481      6.556813
  C      -1.939223     -3.807892      6.648008
  C      -1.557603     -3.273836      7.885433
  C      -0.722805     -2.052170      8.009675
  O      -0.021339     -1.827212      8.996523
  C      -0.859426     -1.008899      6.910780
  O      -1.771250     -0.897906      6.116191
  Cl      0.450841      0.197728      6.927623
  C      -1.927715     -3.945857      9.065639
  C      -2.716387     -5.078943      8.996554
  C      -3.142891     -5.601108      7.757850
  C      -4.102929     -6.703860      7.728602
  O      -4.656472     -7.218873      6.794335
  F      -4.399397     -7.170127      8.995731
  H      -0.321222     -3.334698      3.370255
  H      -0.295567      0.940629      2.815824
  H      -2.650396      0.832259      2.029776
  H      -6.141114     -5.057478      5.999873
  H     -10.097036     -3.357138      6.084983
  H     -10.091469     -3.326300      3.588617
  H      -1.593717     -3.348720      5.724176
  H      -1.608311     -3.544074     10.026851
  H      -3.051989     -5.561167      9.912428
  N      -4.310179     -2.975707      4.848195
  N      -4.439514     -1.880285      5.523665
  H      -5.241661     -1.839974      6.160914
  H      -3.555928     -1.443938      5.843722
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.777454240648
  N      -2.732827     -3.779331      2.528136
  C      -2.376083     -4.623992      1.383823
  C      -2.328060     -6.064824      1.862655
  N      -3.511146     -6.329262      2.723622
  C      -4.717636     -6.653112      1.916715
  C      -5.958797     -6.412014      2.750268
  N      -5.816243     -5.128809      3.450567
  Mo     -4.010531     -4.418588      3.880946
  N      -3.048189     -5.442062      5.261580
  C      -2.437188     -6.726683      4.888922
  C      -3.233171     -7.355907      3.764159
  H      -2.418804     -7.414322      5.745097
  H      -1.386182     -6.549500      4.594926
  H      -4.195274     -7.696256      4.166860
  H      -2.707705     -8.220237      3.324591
  H      -6.840184     -6.408784      2.093754
  H      -6.114412     -7.216948      3.491228
  H      -4.726138     -5.975999      1.051040
  H      -4.670207     -7.691848      1.547939
  H      -1.391269     -4.330247      0.988426
  H      -3.107400     -4.488358      0.566932
  H      -1.431460     -6.203949      2.480308
  H      -2.290567     -6.782492      1.026246
  C      -2.127837     -2.500669      2.606122
  C      -0.814399     -2.423047      3.081820
  C      -0.151246     -1.194019      3.208326
  C       1.240103     -1.078726      3.733895
  O       1.996107     -0.175729      3.389628
  C       1.661052     -2.110931      4.778752
  O       0.927159     -2.877128      5.361462
  Cl      3.409519     -2.038919      5.151361
  C      -0.806544     -0.019808      2.795785
  C      -2.115964     -0.078659      2.336288
  C      -2.808853     -1.306311      2.250038
  C      -4.223123     -1.340390      1.846691
  O      -5.020686     -2.240532      1.910064
  F      -4.647047     -0.122001      1.352318
  C      -6.983824     -4.642951      4.086237
  C      -6.996540     -4.641908      5.487892
  C      -8.089208     -4.166155      6.223193
  C      -8.121242     -4.169038      7.708179
  O      -9.163907     -4.109744      8.348664
  C      -6.769904     -4.149038      8.435704
  O      -5.714078     -3.783623      7.976144
  Cl     -6.903896     -4.657901     10.143235
  C      -9.237882     -3.724455      5.533470
  C      -9.245958     -3.721738      4.150712
  C      -8.131574     -4.156275      3.396152
  C      -8.293484     -4.005906      1.931649
  O      -9.289205     -3.648669      1.343541
  F      -7.163448     -4.303476      1.200843
  C      -2.711508     -4.952980      6.543899
  C      -1.940415     -3.788151      6.630475
  C      -1.560438     -3.245457      7.865831
  C      -0.726282     -2.022411      7.984338
  O       0.002939     -1.811939      8.941189
  C      -0.854414     -0.989440      6.874822
  O      -1.784693     -0.861583      6.109709
  Cl      0.486419      0.193055      6.851086
  C      -1.931541     -3.912366      9.048603
  C      -2.718123     -5.051185      8.983940
  C      -3.139038     -5.587291      7.746987
  C      -4.085102     -6.716672      7.719378
  O      -4.628583     -7.257893      6.784337
  F      -4.388228     -7.172095      8.989491
  H      -0.321511     -3.349073      3.378777
  H      -0.281524      0.933505      2.878756
  H      -2.634428      0.837633      2.058389
  H      -6.124603     -5.053221      5.997684
  H     -10.104796     -3.380789      6.101337
  H     -10.119402     -3.356593      3.603353
  H      -1.595550     -3.329370      5.704836
  H      -1.612507     -3.504525     10.007885
  H      -3.050228     -5.534021      9.901522
  N      -4.306574     -2.962279      4.839588
  N      -4.441362     -1.869237      5.522167
  H      -5.237366     -1.848139      6.165273
  H      -3.565507     -1.420937      5.839814
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.778225159754
  N      -2.733145     -3.777513      2.539374
  C      -2.373719     -4.620478      1.394581
  C      -2.322949     -6.062045      1.871143
  N      -3.507168     -6.330051      2.729242
  C      -4.711668     -6.653812      1.920515
  C      -5.953648     -6.416491      2.753522
  N      -5.813200     -5.134766      3.456820
  Mo     -4.010221     -4.422121      3.890415
  N      -3.047162     -5.447934      5.268196
  C      -2.436490     -6.732622      4.894537
  C      -3.229966     -7.359204      3.767137
  H      -2.420711     -7.421665      5.749535
  H      -1.384898     -6.555923      4.603251
  H      -4.192342     -7.701426      4.167296
  H      -2.703092     -8.221787      3.326231
  H      -6.834202     -6.412829      2.096480
  H      -6.108894     -7.223289      3.492181
  H      -4.720606     -5.975252      1.055950
  H      -4.662064     -7.691726      1.550228
  H      -1.389554     -4.324010      0.999933
  H      -3.104870     -4.485396      0.577465
  H      -1.427245     -6.200331      2.490112
  H      -2.282298     -6.778152      1.033760
  C      -2.132450     -2.496252      2.613718
  C      -0.817746     -2.412969      3.073728
  C      -0.157944     -1.181928      3.184500
  C       1.237217     -1.060052      3.689951
  O       1.987801     -0.160654      3.327264
  C       1.670855     -2.081619      4.737007
  O       0.945584     -2.843753      5.332238
  Cl      3.424809     -2.015557      5.077650
  C      -0.819248     -0.011799      2.774719
  C      -2.129908     -0.075804      2.332251
  C      -2.817634     -1.304751      2.257715
  C      -4.230960     -1.341970      1.860638
  O      -5.024503     -2.242910      1.924342
  F      -4.657922     -0.126305      1.367326
  C      -6.982086     -4.647016      4.087982
  C      -7.001799     -4.646858      5.488987
  C      -8.094912     -4.167200      6.219191
  C      -8.135924     -4.171743      7.703171
  O      -9.181121     -4.109113      8.338039
  C      -6.790217     -4.158202      8.437542
  O      -5.732485     -3.796860      7.984927
  Cl     -6.934648     -4.670253     10.142596
  C      -9.233404     -3.716633      5.524771
  C      -9.232434     -3.710005      4.142451
  C      -8.120172     -4.152016      3.393586
  C      -8.259575     -3.986676      1.932445
  O      -9.230435     -3.608491      1.339245
  F      -7.131147     -4.302663      1.216972
  C      -2.710168     -4.962588      6.551862
  C      -1.929560     -3.809411      6.639824
  C      -1.550505     -3.268438      7.875424
  C      -0.715158     -2.047133      7.993622
  O      -0.010060     -1.818256      8.975759
  C      -0.846225     -1.018203      6.881606
  O      -1.763607     -0.908358      6.098089
  Cl      0.472129      0.178915      6.876124
  C      -1.929055     -3.929418      9.057873
  C      -2.723158     -5.058878      8.991962
  C      -3.146135     -5.588937      7.754204
  C      -4.107175     -6.694571      7.725211
  O      -4.658625     -7.215370      6.790009
  F      -4.413801     -7.145479      8.993639
  H      -0.320556     -3.336090      3.365951
  H      -0.297353      0.942401      2.845586
  H      -2.652726      0.837229      2.054589
  H      -6.136416     -5.062471      6.000721
  H     -10.097835     -3.366277      6.088695
  H     -10.094643     -3.333666      3.591862
  H      -1.579062     -3.356292      5.715188
  H      -1.611234     -3.522669     10.017754
  H      -3.063383     -5.534622      9.909153
  N      -4.309503     -2.974389      4.850771
  N      -4.446524     -1.881531      5.531558
  H      -5.245422     -1.854555      6.168602
  H      -3.571469     -1.436791      5.851874
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.777992417493
  N      -2.736855     -3.776677      2.538648
  C      -2.375764     -4.622652      1.397136
  C      -2.324415     -6.061893      1.879382
  N      -3.509137     -6.328028      2.736509
  C      -4.711770     -6.655466      1.928005
  C      -5.954539     -6.417488      2.758175
  N      -5.815465     -5.133111      3.457662
  Mo     -4.012719     -4.418861      3.889822
  N      -3.051545     -5.439252      5.273008
  C      -2.437246     -6.722079      4.901597
  C      -3.230713     -7.353434      3.777519
  H      -2.418377     -7.409905      5.758440
  H      -1.385570     -6.542376      4.608170
  H      -4.192338     -7.696514      4.179096
  H      -2.702178     -8.216405      3.339286
  H      -6.834252     -6.417498      2.098705
  H      -6.109762     -7.222819      3.499848
  H      -4.719901     -5.979247      1.061822
  H      -4.660806     -7.693998      1.560644
  H      -1.391194     -4.326414      1.002519
  H      -3.106487     -4.490894      0.578712
  H      -1.429226     -6.196511      2.500550
  H      -2.281861     -6.781593      1.044852
  C      -2.136024     -2.495134      2.609949
  C      -0.820721     -2.411286      3.066174
  C      -0.159959     -1.179618      3.161374
  C       1.238216     -1.052573      3.655104
  O       1.992030     -0.168168      3.260319
  C       1.678155     -2.052132      4.720380
  O       0.956755     -2.792162      5.344222
  Cl      3.438948     -1.997668      5.027994
  C      -0.821559     -0.011697      2.741000
  C      -2.132843     -0.076432      2.305644
  C      -2.820696     -1.304297      2.244406
  C      -4.233166     -1.341529      1.843967
  O      -5.027207     -2.241492      1.908771
  F      -4.657154     -0.126627      1.338970
  C      -6.984624     -4.643124      4.085096
  C      -7.006638     -4.638412      5.485436
  C      -8.099722     -4.156244      6.213039
  C      -8.137144     -4.154582      7.698378
  O      -9.187915     -4.122492      8.338327
  C      -6.793265     -4.165139      8.431712
  O      -5.735743     -3.806184      7.978758
  Cl     -6.940437     -4.698584     10.131781
  C      -9.237535     -3.707483      5.515848
  C      -9.235105     -3.705849      4.133482
  C      -8.122325     -4.151669      3.387474
  C      -8.261512     -3.994929      1.925784
  O      -9.228990     -3.611567      1.329531
  F      -7.130661     -4.312901      1.210203
  C      -2.721894     -4.956680      6.560387
  C      -1.943997     -3.799484      6.655441
  C      -1.557027     -3.275358      7.895839
  C      -0.710508     -2.060977      8.027665
  O       0.002895     -1.856222      9.007117
  C      -0.842410     -1.002615      6.946417
  O      -1.766226     -0.863570      6.168663
  Cl      0.503838      0.176111      6.950642
  C      -1.925568     -3.957624      9.073599
  C      -2.719649     -5.088368      9.000386
  C      -3.152028     -5.599579      7.759959
  C      -4.113771     -6.704347      7.728156
  O      -4.676513     -7.208417      6.793846
  F      -4.398076     -7.193894      8.991682
  H      -0.323384     -3.334247      3.362864
  H      -0.299320      0.941872      2.798854
  H      -2.655552      0.835391      2.018715
  H      -6.140942     -5.051482      5.999944
  H     -10.100678     -3.353043      6.077326
  H     -10.095558     -3.330347      3.580678
  H      -1.596193     -3.336089      5.732549
  H      -1.599293     -3.566171     10.036160
  H      -3.052941     -5.579057      9.914700
  N      -4.312419     -2.965593      4.841529
  N      -4.434617     -1.875699      5.526424
  H      -5.233300     -1.840388      6.171245
  H      -3.545651     -1.445756      5.846354
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.778319860882
  N      -2.739391     -3.774784      2.538236
  C      -2.376239     -4.619023      1.395349
  C      -2.322830     -6.059583      1.874508
  N      -3.507448     -6.329227      2.731470
  C      -4.710852     -6.655057      1.922153
  C      -5.953911     -6.418927      2.753671
  N      -5.814784     -5.136919      3.457339
  Mo     -4.013162     -4.421490      3.890746
  N      -3.048820     -5.444817      5.269509
  C      -2.436123     -6.729106      4.897225
  C      -3.228607     -7.357566      3.770052
  H      -2.420100     -7.418015      5.753171
  H      -1.383834     -6.551384      4.606271
  H      -4.190357     -7.701924      4.170089
  H      -2.699774     -8.219167      3.329623
  H      -6.833765     -6.416424      2.094981
  H      -6.109194     -7.226131      3.492610
  H      -4.719766     -5.977029      1.057237
  H      -4.659724     -7.692973      1.552472
  H      -1.392102     -4.320948      1.001430
  H      -3.106832     -4.486559      0.577048
  H      -1.427558     -6.194348      2.495291
  H      -2.278951     -6.777184      1.038464
  C      -2.136517     -2.494494      2.613536
  C      -0.820781     -2.414320      3.072288
  C      -0.158466     -1.184328      3.182187
  C       1.238688     -1.064788      3.684092
  O       1.993066     -0.171746      3.311281
  C       1.675055     -2.086347      4.730270
  O       0.950467     -2.841848      5.334140
  Cl      3.431572     -2.027451      5.058297
  C      -0.818308     -0.012459      2.772606
  C      -2.129708     -0.073687      2.331044
  C      -2.819918     -1.301415      2.257193
  C      -4.232932     -1.335884      1.856317
  O      -5.028201     -2.235843      1.915762
  F      -4.656281     -0.118188      1.361470
  C      -6.984014     -4.648127      4.087330
  C      -7.005337     -4.647036      5.488245
  C      -8.098384     -4.165833      6.217404
  C      -8.139745     -4.169989      7.702006
  O      -9.187518     -4.118243      8.337986
  C      -6.796412     -4.172543      8.438106
  O      -5.738269     -3.810809      7.988472
  Cl     -6.945156     -4.703515     10.138255
  C      -9.235378     -3.714014      5.521878
  C      -9.233412     -3.708697      4.139509
  C      -8.121077     -4.152960      3.391908
  C      -8.257932     -3.988474      1.931056
  O      -9.227782     -3.608833      1.335979
  F      -7.127243     -4.304914      1.216772
  C      -2.713394     -4.958454      6.553518
  C      -1.934573     -3.802746      6.640818
  C      -1.553006     -3.263547      7.876356
  C      -0.715443     -2.043555      7.995526
  O      -0.006501     -1.820205      8.975211
  C      -0.848341     -1.008457      6.889987
  O      -1.768249     -0.891554      6.107940
  Cl      0.475560      0.185262      6.885830
  C      -1.927179     -3.928982      9.058839
  C      -2.721005     -5.059500      8.993489
  C      -3.147845     -5.586575      7.756338
  C      -4.110911     -6.689494      7.729171
  O      -4.668711     -7.205223      6.795367
  F      -4.407194     -7.152615      8.996816
  H      -0.324765     -3.338879      3.363563
  H      -0.294693      0.940880      2.842654
  H      -2.651066      0.840672      2.052610
  H      -6.140584     -5.062826      6.000709
  H     -10.098675     -3.361208      6.084935
  H     -10.093531     -3.330745      3.588125
  H      -1.586225     -3.347732      5.715651
  H      -1.606645     -3.524162     10.018433
  H      -3.059257     -5.536932      9.910920
  N      -4.310401     -2.974625      4.848443
  N      -4.434149     -1.883792      5.533188
  H      -5.230429     -1.851627      6.177993
  H      -3.548484     -1.452733      5.853612
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.778276344173
  N      -2.739153     -3.774567      2.536557
  C      -2.372091     -4.621705      1.396955
  C      -2.319359     -6.061237      1.878736
  N      -3.505701     -6.329945      2.733280
  C      -4.707979     -6.656123      1.922483
  C      -5.951665     -6.422193      2.754244
  N      -5.812193     -5.142879      3.461472
  Mo     -4.012737     -4.420954      3.890527
  N      -3.045749     -5.443705      5.268131
  C      -2.438839     -6.731071      4.900754
  C      -3.229890     -7.358318      3.772028
  H      -2.430327     -7.417389      5.757981
  H      -1.384998     -6.560076      4.614499
  H      -4.192856     -7.701648      4.170024
  H      -2.701379     -8.220519      3.332167
  H      -6.831059     -6.417395      2.095284
  H      -6.107534     -7.231278      3.490717
  H      -4.717075     -5.977713      1.057836
  H      -4.655663     -7.693923      1.552349
  H      -1.387279     -4.323831      1.004674
  H      -3.100458     -4.491448      0.576493
  H      -1.425698     -6.194809      2.501788
  H      -2.273233     -6.779998      1.043765
  C      -2.137902     -2.493166      2.608750
  C      -0.820710     -2.409985      3.060139
  C      -0.161343     -1.178634      3.166651
  C       1.236385     -1.055447      3.663605
  O       1.983644     -0.156004      3.295142
  C       1.672035     -2.065963      4.720486
  O       0.947671     -2.822931      5.322820
  Cl      3.426628     -2.001138      5.052908
  C      -0.825303     -0.008383      2.761147
  C      -2.137538     -0.072294      2.326694
  C      -2.824512     -1.301024      2.255910
  C      -4.236852     -1.337334      1.859551
  O      -5.029315     -2.238126      1.920566
  F      -4.663780     -0.120677      1.369589
  C      -6.980475     -4.650500      4.088500
  C      -7.001445     -4.645492      5.489666
  C      -8.095672     -4.161859      6.215669
  C      -8.143142     -4.165155      7.699161
  O      -9.190254     -4.094543      8.328175
  C      -6.800436     -4.151015      8.440659
  O      -5.740879     -3.785823      7.995305
  Cl     -6.952367     -4.666650     10.142456
  C      -9.233095     -3.711858      5.517640
  C      -9.230305     -3.709241      4.135590
  C      -8.116973     -4.155303      3.390502
  C      -8.254158     -3.993504      1.928681
  O      -9.224840     -3.615731      1.331597
  F      -7.122929     -4.308407      1.215167
  C      -2.712298     -4.959327      6.553783
  C      -1.926171     -3.810035      6.645401
  C      -1.543036     -3.278004      7.883782
  C      -0.699104     -2.062746      8.007600
  O       0.011341     -1.845738      8.988215
  C      -0.832845     -1.021249      6.910156
  O      -1.754687     -0.898711      6.131626
  Cl      0.495322      0.167591      6.908610
  C      -1.923538     -3.944070      9.064160
  C      -2.724297     -5.068946      8.994262
  C      -3.151248     -5.589941      7.754488
  C      -4.116195     -6.693513      7.721837
  O      -4.674831     -7.203448      6.785366
  F      -4.414747     -7.160285      8.987145
  H      -0.321235     -3.333162      3.348660
  H      -0.304085      0.945772      2.829430
  H      -2.662054      0.840553      2.051654
  H      -6.137329     -5.062245      6.004120
  H     -10.098634     -3.359750      6.079155
  H     -10.092056     -3.333947      3.582242
  H      -1.572346     -3.355425      5.721937
  H      -1.601460     -3.545065     10.025635
  H      -3.065632     -5.548912      9.909927
  N      -4.311260     -2.970503      4.851891
  N      -4.450730     -1.880569      5.538741
  H      -5.246427     -1.862379      6.177738
  H      -3.579386     -1.431755      5.857339
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.778413729777
  N      -2.744223     -3.772198      2.537472
  C      -2.374571     -4.618716      1.398115
  C      -2.319956     -6.058291      1.879713
  N      -3.506440     -6.329303      2.733329
  C      -4.707994     -6.655569      1.921708
  C      -5.952464     -6.422867      2.752474
  N      -5.814124     -5.143921      3.460871
  Mo     -4.015039     -4.421813      3.891563
  N      -3.047889     -5.443751      5.269142
  C      -2.439460     -6.730712      4.901153
  C      -3.229719     -7.358059      3.771637
  H      -2.430563     -7.418007      5.758160
  H      -1.385280     -6.558510      4.615237
  H      -4.192390     -7.702938      4.169021
  H      -2.699906     -8.219284      3.331520
  H      -6.831115     -6.418353      2.092607
  H      -6.108476     -7.232580      3.488266
  H      -4.716870     -5.976407      1.057696
  H      -4.654831     -7.692972      1.550671
  H      -1.389773     -4.319415      1.007011
  H      -3.102300     -4.488963      0.577000
  H      -1.426542     -6.190305      2.503633
  H      -2.271605     -6.776885      1.044740
  C      -2.140605     -2.492193      2.613020
  C      -0.823136     -2.413237      3.067046
  C      -0.161026     -1.183579      3.179458
  C       1.237457     -1.065654      3.677749
  O       1.988856     -0.168717      3.309717
  C       1.673869     -2.087197      4.723908
  O       0.948924     -2.845882      5.323876
  Cl      3.429378     -2.028122      5.053366
  C      -0.822593     -0.010251      2.778132
  C      -2.135000     -0.070315      2.340654
  C      -2.824779     -1.297998      2.262906
  C      -4.237034     -1.331110      1.860346
  O      -5.031971     -2.231283      1.914581
  F      -4.659609     -0.111684      1.370332
  C      -6.983124     -4.652170      4.088373
  C      -7.005668     -4.648702      5.489510
  C      -8.100437     -4.165823      6.215553
  C      -8.148190     -4.171584      7.699599
  O      -9.198504     -4.116068      8.330597
  C      -6.806582     -4.168692      8.441295
  O      -5.747331     -3.800030      7.997438
  Cl     -6.959793     -4.702861     10.138791
  C      -9.236730     -3.714254      5.517463
  C      -9.232224     -3.709354      4.135277
  C      -8.118675     -4.155526      3.390307
  C      -8.253037     -3.990880      1.928998
  O      -9.219282     -3.607732      1.331977
  F      -7.122597     -4.310273      1.216280
  C      -2.711268     -4.956107      6.552320
  C      -1.927566     -3.804300      6.638339
  C      -1.544298     -3.265618      7.873668
  C      -0.703892     -2.047649      7.991526
  O       0.006619     -1.824857      8.970729
  C      -0.836528     -1.014570      6.884563
  O      -1.757826     -0.897093      6.104562
  Cl      0.490692      0.174806      6.873660
  C      -1.920985     -3.928471      9.056779
  C      -2.718902     -5.056136      8.992419
  C      -3.147381     -5.582704      7.755629
  C      -4.112258     -6.685729      7.728686
  O      -4.675166     -7.196569      6.795174
  F      -4.405589     -7.150528      8.995841
  H      -0.325676     -3.338380      3.353704
  H      -0.299445      0.942991      2.851329
  H      -2.657431      0.844744      2.067823
  H      -6.141528     -5.065535      6.003534
  H     -10.101953     -3.361834      6.078965
  H     -10.092335     -3.331937      3.581951
  H      -1.577239     -3.351506      5.712751
  H      -1.598652     -3.524344     10.015986
  H      -3.058286     -5.532563      9.910234
  N      -4.311852     -2.972158      4.850129
  N      -4.439318     -1.882653      5.538938
  H      -5.232402     -1.859620      6.185116
  H      -3.558309     -1.445413      5.856726
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.778443934125
  N      -2.749615     -3.768644      2.538265
  C      -2.375361     -4.615699      1.400103
  C      -2.317830     -6.055163      1.882035
  N      -3.504908     -6.329347      2.734220
  C      -4.705698     -6.657051      1.921422
  C      -5.951359     -6.426897      2.751671
  N      -5.814026     -5.149421      3.463266
  Mo     -4.017145     -4.422628      3.894529
  N      -3.046760     -5.444930      5.269955
  C      -2.437599     -6.732409      4.902448
  C      -3.226485     -7.359284      3.771513
  H      -2.430441     -7.420484      5.759590
  H      -1.382285     -6.560843      4.618291
  H      -4.188606     -7.706799      4.167943
  H      -2.694855     -8.218774      3.330336
  H      -6.829532     -6.421519      2.090793
  H      -6.107509     -7.238325      3.485808
  H      -4.715296     -5.977080      1.058052
  H      -4.650644     -7.694012      1.549374
  H      -1.390591     -4.314222      1.010225
  H      -3.102344     -4.487912      0.577780
  H      -1.424896     -6.184720      2.507407
  H      -2.266214     -6.773705      1.047199
  C      -2.144073     -2.489385      2.615304
  C      -0.824738     -2.413169      3.064093
  C      -0.160637     -1.184578      3.175945
  C       1.240109     -1.069487      3.668429
  O       1.995444     -0.179902      3.288818
  C       1.680266     -2.092985      4.710903
  O       0.956205     -2.843622      5.320873
  Cl      3.438808     -2.043216      5.024545
  C      -0.822075     -0.009283      2.779589
  C      -2.136024     -0.066599      2.347937
  C      -2.827570     -1.293171      2.269983
  C      -4.239856     -1.322909      1.868119
  O      -5.035520     -2.222589      1.917024
  F      -4.660866     -0.100790      1.383100
  C      -6.983555     -4.655763      4.088542
  C      -7.009528     -4.652670      5.489818
  C      -8.103410     -4.165971      6.213804
  C      -8.154737     -4.171595      7.698091
  O      -9.204830     -4.108044      8.326424
  C      -6.817952     -4.184364      8.445225
  O      -5.756872     -3.818640      8.008414
  Cl     -6.981042     -4.733947     10.137726
  C      -9.234973     -3.709319      5.513460
  C      -9.228668     -3.706032      4.131266
  C      -8.115971     -4.156437      3.388532
  C      -8.247204     -3.991696      1.926896
  O      -9.216862     -3.613296      1.326865
  F      -7.112075     -4.304853      1.217044
  C      -2.710096     -4.956342      6.553451
  C      -1.925804     -3.804360      6.637558
  C      -1.543572     -3.261890      7.871762
  C      -0.703592     -2.043326      7.986153
  O       0.011442     -1.820279      8.961188
  C      -0.841954     -1.010630      6.880653
  O      -1.768461     -0.892153      6.107026
  Cl      0.484196      0.179197      6.865867
  C      -1.921106     -3.921631      9.056062
  C      -2.720663     -5.048460      8.993707
  C      -3.149583     -5.577484      7.757819
  C      -4.119711     -6.673228      7.732923
  O      -4.685930     -7.182914      6.800087
  F      -4.408667     -7.139945      9.000020
  H      -0.327355     -3.339634      3.346720
  H      -0.297626      0.943139      2.852328
  H      -2.658172      0.849813      2.078322
  H      -6.149347     -5.072897      6.005264
  H     -10.098027     -3.352256      6.073266
  H     -10.084659     -3.324616      3.576397
  H      -1.574161     -3.354433      5.711536
  H      -1.599558     -3.514336     10.014605
  H      -3.062742     -5.520288      9.912434
  N      -4.314484     -2.980134      4.856153
  N      -4.433142     -1.894958      5.550043
  H      -5.224724     -1.867537      6.201055
  H      -3.544040     -1.468961      5.868983
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.778549851949
  N      -2.759203     -3.764721      2.535575
  C      -2.378227     -4.614124      1.401072
  C      -2.316987     -6.052222      1.886550
  N      -3.504871     -6.329118      2.736514
  C      -4.704028     -6.658660      1.922391
  C      -5.950967     -6.431955      2.751868
  N      -5.814871     -5.156136      3.466447
  Mo     -4.020332     -4.423050      3.895298
  N      -3.046463     -5.442282      5.269878
  C      -2.438655     -6.731079      4.905786
  C      -3.226094     -7.358595      3.773994
  H      -2.435502     -7.418131      5.764143
  H      -1.381789     -6.562291      4.624690
  H      -4.188218     -7.707690      4.169244
  H      -2.692857     -8.217324      3.333216
  H      -6.828305     -6.426348      2.089788
  H      -6.107004     -7.245227      3.484311
  H      -4.714327     -5.977871      1.059706
  H      -4.646458     -7.695068      1.549324
  H      -1.393388     -4.310269      1.013046
  H      -3.103345     -4.490474      0.576404
  H      -1.425109     -6.177172      2.514572
  H      -2.260489     -6.772324      1.053279
  C      -2.150737     -2.486885      2.614384
  C      -0.829643     -2.415188      3.061651
  C      -0.163107     -1.188364      3.178562
  C       1.239197     -1.078492      3.669496
  O       1.995595     -0.188446      3.293103
  C       1.677746     -2.106685      4.708501
  O       0.951558     -2.859274      5.314456
  Cl      3.435857     -2.060664      5.023579
  C      -0.823534     -0.009609      2.789737
  C      -2.138603     -0.062751      2.358307
  C      -2.832592     -1.287979      2.274562
  C      -4.244264     -1.313332      1.868383
  O      -5.041483     -2.211934      1.909136
  F      -4.661277     -0.087308      1.388354
  C      -6.984787     -4.660271      4.089529
  C      -7.013543     -4.656252      5.490867
  C      -8.109638     -4.168218      6.211458
  C      -8.167141     -4.175989      7.695432
  O      -9.220835     -4.114837      8.320011
  C      -6.832714     -4.190015      8.447847
  O      -5.771076     -3.814229      8.018023
  Cl     -7.000321     -4.755100     10.134632
  C      -9.239450     -3.710391      5.508183
  C      -9.228957     -3.705976      4.126059
  C      -8.114541     -4.158405      3.386547
  C      -8.239597     -3.991134      1.925130
  O      -9.202828     -3.606636      1.322209
  F      -7.103810     -4.310024      1.218726
  C      -2.708132     -4.951008      6.551847
  C      -1.922362     -3.799766      6.632426
  C      -1.536611     -3.256970      7.865274
  C      -0.694581     -2.039656      7.976643
  O       0.021823     -1.816225      8.951657
  C      -0.835985     -1.006882      6.871445
  O      -1.764173     -0.888505      6.098461
  Cl      0.491875      0.181058      6.850410
  C      -1.911537     -3.916079      9.051067
  C      -2.712499     -5.042302      8.991995
  C      -3.145393     -5.571456      7.757906
  C      -4.115647     -6.668553      7.736708
  O      -4.690721     -7.172867      6.806529
  F      -4.393292     -7.142306      9.003793
  H      -0.332987     -3.343740      3.340962
  H      -0.297509      0.941802      2.867641
  H      -2.659749      0.855912      2.093548
  H      -6.153946     -5.077479      6.008066
  H     -10.104136     -3.352978      6.066151
  H     -10.082982     -3.322919      3.568976
  H      -1.572494     -3.350892      5.704788
  H      -1.586482     -3.509118     10.008210
  H      -3.052347     -5.513982      9.911987
  N      -4.315966     -2.978188      4.856056
  N      -4.429351     -1.893597      5.553534
  H      -5.214575     -1.871881      6.212361
  H      -3.537972     -1.469629      5.867970
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.778648791725
  N      -2.775293     -3.755599      2.533685
  C      -2.379729     -4.610051      1.407005
  C      -2.311495     -6.045711      1.898398
  N      -3.501546     -6.328437      2.742944
  C      -4.696969     -6.661290      1.925128
  C      -5.946545     -6.443227      2.753759
  N      -5.812581     -5.173196      3.477365
  Mo     -4.023983     -4.423941      3.900954
  N      -3.041900     -5.439403      5.271432
  C      -2.440453     -6.732513      4.915221
  C      -3.223588     -7.358587      3.779443
  H      -2.450148     -7.417089      5.775308
  H      -1.380002     -6.573233      4.643815
  H      -4.186413     -7.710528      4.170471
  H      -2.687420     -8.215614      3.338713
  H      -6.822071     -6.434765      2.089900
  H      -6.102670     -7.261578      3.480301
  H      -4.709346     -5.977617      1.064807
  H      -4.633526     -7.696220      1.548617
  H      -1.394586     -4.301451      1.023487
  H      -3.100256     -4.494560      0.577221
  H      -1.422287     -6.162515      2.531801
  H      -2.245104     -6.767893      1.067549
  C      -2.162278     -2.479670      2.613979
  C      -0.835873     -2.414436      3.045934
  C      -0.165537     -1.190304      3.164666
  C       1.242626     -1.087876      3.639052
  O       1.996621     -0.198186      3.259054
  C       1.683258     -2.113445      4.679391
  O       0.956465     -2.863019      5.288226
  Cl      3.441808     -2.072401      4.986066
  C      -0.827368     -0.006332      2.795737
  C      -2.146184     -0.053064      2.377954
  C      -2.843113     -1.275929      2.289084
  C      -4.254000     -1.292694      1.881520
  O      -5.052576     -2.189751      1.906536
  F      -4.666379     -0.058961      1.417182
  C      -6.983239     -4.670677      4.093309
  C      -7.020075     -4.665028      5.494871
  C      -8.120500     -4.171755      6.206402
  C      -8.193225     -4.182510      7.689513
  O      -9.256156     -4.127306      8.304332
  C      -6.865699     -4.199730      8.456210
  O      -5.802188     -3.804886      8.045298
  Cl     -7.047452     -4.796703     10.130079
  C      -9.244648     -3.709689      5.494957
  C      -9.223766     -3.703504      4.113052
  C      -8.105383     -4.161377      3.382006
  C      -8.218268     -3.989927      1.919772
  O      -9.171254     -3.596841      1.309760
  F      -7.080173     -4.315605      1.220983
  C      -2.703421     -4.945433      6.553076
  C      -1.909032     -3.800585      6.632129
  C      -1.522053     -3.256889      7.864810
  C      -0.676213     -2.041708      7.971593
  O       0.052666     -1.821578      8.936886
  C      -0.818848     -1.017240      6.858457
  O      -1.755415     -0.898118      6.096626
  Cl      0.512772      0.163401      6.817978
  C      -1.903406     -3.909741      9.051656
  C      -2.712689     -5.030628      8.993755
  C      -3.147212     -5.560118      7.759777
  C      -4.124014     -6.652412      7.738458
  O      -4.712535     -7.143180      6.809014
  F      -4.391152     -7.133691      9.003573
  H      -0.337751     -3.345622      3.311720
  H      -0.299289      0.943303      2.877444
  H      -2.667936      0.868647      2.126334
  H      -6.165325     -5.091584      6.017388
  H     -10.113035     -3.350264      6.047567
  H     -10.073336     -3.316756      3.549742
  H      -1.554447     -3.356180      5.703921
  H      -1.577169     -3.501818     10.008528
  H      -3.057746     -5.497682      9.914312
  N      -4.320768     -2.978842      4.865435
  N      -4.432143     -1.899399      5.573982
  H      -5.206516     -1.892721      6.244317
  H      -3.541268     -1.471260      5.879650
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.778709307863
  N      -2.790326     -3.749030      2.531979
  C      -2.385837     -4.606063      1.409777
  C      -2.311243     -6.040321      1.904490
  N      -3.501131     -6.328621      2.747527
  C      -4.694853     -6.665574      1.929126
  C      -5.945511     -6.453705      2.758228
  N      -5.813306     -5.186235      3.486221
  Mo     -4.028566     -4.425637      3.905130
  N      -3.039662     -5.436955      5.272679
  C      -2.438655     -6.731242      4.920024
  C      -3.219993     -7.358451      3.783495
  H      -2.452361     -7.415112      5.781362
  H      -1.376499     -6.574513      4.652042
  H      -4.181793     -7.713890      4.173830
  H      -2.681143     -8.213545      3.342353
  H      -6.820831     -6.444908      2.093782
  H      -6.100382     -7.274949      3.482109
  H      -4.710333     -5.980418      1.070091
  H      -4.626870     -7.699416      1.550733
  H      -1.401159     -4.293630      1.028302
  H      -3.104198     -4.496118      0.577445
  H      -1.422588     -6.151406      2.539855
  H      -2.239160     -6.763398      1.074838
  C      -2.173609     -2.474647      2.614844
  C      -0.843983     -2.414552      3.041624
  C      -0.170908     -1.192622      3.167295
  C       1.239687     -1.096162      3.638279
  O       1.996526     -0.209567      3.256348
  C       1.682324     -2.131323      4.668535
  O       0.955792     -2.885818      5.272551
  Cl      3.441824     -2.096473      4.969921
  C      -0.832447     -0.004568      2.810774
  C      -2.153377     -0.046186      2.396437
  C      -2.853175     -1.267216      2.300270
  C      -4.263834     -1.277203      1.889706
  O      -5.064063     -2.172721      1.902594
  F      -4.672585     -0.037587      1.436491
  C      -6.985455     -4.678535      4.094875
  C      -7.031772     -4.670640      5.496037
  C      -8.134590     -4.169615      6.197727
  C      -8.220700     -4.179163      7.679646
  O      -9.285315     -4.104673      8.284364
  C      -6.901458     -4.205835      8.458626
  O      -5.836315     -3.802533      8.063169
  Cl     -7.096977     -4.825720     10.121806
  C      -9.249767     -3.701031      5.477401
  C      -9.220130     -3.698251      4.095920
  C      -8.100297     -4.165062      3.374318
  C      -8.205748     -3.998601      1.910359
  O      -9.154422     -3.603137      1.293136
  F      -7.063171     -4.326552      1.217884
  C      -2.697061     -4.939531      6.551721
  C      -1.899020     -3.797431      6.623678
  C      -1.503502     -3.254062      7.853263
  C      -0.649819     -2.043945      7.953160
  O       0.081508     -1.824848      8.920243
  C      -0.808636     -1.008628      6.854606
  O      -1.750690     -0.888391      6.097415
  Cl      0.527199      0.169218      6.801931
  C      -1.879730     -3.904892      9.043139
  C      -2.692723     -5.023287      8.992048
  C      -3.135897     -5.552274      7.761870
  C      -4.113038     -6.646357      7.748508
  O      -4.717123     -7.129747      6.824981
  F      -4.357571     -7.142153      9.013231
  H      -0.345489     -3.347961      3.300838
  H      -0.302666      0.943737      2.899222
  H      -2.674805      0.878078      2.153607
  H      -6.183289     -5.101802      6.024905
  H     -10.119030     -3.335279      6.023351
  H     -10.063431     -3.307713      3.525762
  H      -1.547445     -3.356495      5.692396
  H      -1.545577     -3.498642      9.997099
  H      -3.033040     -5.489737      9.915134
  N      -4.326665     -2.981893      4.872041
  N      -4.437276     -1.906743      5.587773
  H      -5.204643     -1.908480      6.265448
  H      -3.545939     -1.476344      5.886645
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.778768422154
  N      -2.789115     -3.750111      2.529938
  C      -2.388885     -4.607156      1.406093
  C      -2.313461     -6.041612      1.900266
  N      -3.501346     -6.329378      2.746395
  C      -4.696830     -6.666816      1.930286
  C      -5.946001     -6.452775      2.760999
  N      -5.812657     -5.183492      3.486015
  Mo     -4.026172     -4.425816      3.905037
  N      -3.037219     -5.437698      5.272003
  C      -2.434335     -6.730713      4.917133
  C      -3.217765     -7.358743      3.782405
  H      -2.444104     -7.415110      5.778121
  H      -1.373270     -6.571397      4.646126
  H      -4.178735     -7.713884      4.175177
  H      -2.679875     -8.214116      3.340645
  H      -6.822835     -6.445075      2.098252
  H      -6.099854     -7.272478      3.487012
  H      -4.713404     -5.982441      1.070649
  H      -4.629979     -7.701087      1.552840
  H      -1.405143     -4.295200      1.021512
  H      -3.109900     -4.497032      0.575931
  H      -1.423001     -6.153633      2.532976
  H      -2.244541     -6.764521      1.070164
  C      -2.171755     -2.476068      2.611417
  C      -0.842658     -2.417035      3.040100
  C      -0.167291     -1.195872      3.159778
  C       1.242903     -1.100299      3.632044
  O       2.003186     -0.218775      3.244155
  C       1.677934     -2.124546      4.676724
  O       0.946539     -2.867665      5.288411
  Cl      3.436940     -2.090353      4.984453
  C      -0.826222     -0.007952      2.795326
  C      -2.147396     -0.048358      2.382138
  C      -2.849592     -1.268229      2.292596
  C      -4.261361     -1.276589      1.887304
  O      -5.062588     -2.170969      1.903737
  F      -4.670535     -0.036275      1.436247
  C      -6.985198     -4.676987      4.095835
  C      -7.032180     -4.672547      5.496916
  C      -8.134674     -4.172452      6.200397
  C      -8.218209     -4.183647      7.682790
  O      -9.279904     -4.102579      8.289768
  C      -6.896908     -4.209346      8.459036
  O      -5.832706     -3.803313      8.062202
  Cl     -7.088221     -4.832679     10.122389
  C      -9.249348     -3.701021      5.481090
  C      -9.218854     -3.694947      4.099270
  C      -8.098787     -4.160789      3.376494
  C      -8.200827     -3.989962      1.913363
  O      -9.149754     -3.595255      1.295836
  F      -7.057614     -4.319460      1.222402
  C      -2.696755     -4.941099      6.552288
  C      -1.902242     -3.795821      6.627203
  C      -1.509974     -3.252857      7.858258
  C      -0.659193     -2.040629      7.960348
  O       0.076371     -1.823978      8.923448
  C      -0.819839     -1.004448      6.861592
  O      -1.766214     -0.881892      6.109987
  Cl      0.511502      0.177742      6.814307
  C      -1.885567     -3.906987      9.046762
  C      -2.695917     -5.027557      8.992762
  C      -3.136444     -5.555579      7.761004
  C      -4.112754     -6.648764      7.744486
  O      -4.713684     -7.131564      6.819180
  F      -4.357385     -7.147618      9.007910
  H      -0.345957     -3.351112      3.304794
  H      -0.294538      0.939560      2.878212
  H      -2.667218      0.876160      2.134793
  H      -6.183596     -5.104819      6.025297
  H     -10.118083     -3.334817      6.027766
  H     -10.060232     -3.300956      3.529965
  H      -1.550763     -3.352162      5.697126
  H      -1.553967     -3.500932     10.002011
  H      -3.036902     -5.495565      9.914801
  N      -4.325623     -2.984110      4.873623
  N      -4.435840     -1.910110      5.588969
  H      -5.202250     -1.911643      6.269129
  H      -3.543173     -1.478915      5.886158
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.778844680231
  N      -2.785455     -3.750970      2.531638
  C      -2.392649     -4.606382      1.403785
  C      -2.316101     -6.042227      1.894555
  N      -3.500436     -6.330696      2.746045
  C      -4.698817     -6.669250      1.933903
  C      -5.945374     -6.453203      2.768173
  N      -5.810767     -5.181777      3.489450
  Mo     -4.022069     -4.427074      3.908149
  N      -3.032549     -5.441110      5.273025
  C      -2.427054     -6.732242      4.914000
  C      -3.212614     -7.360395      3.780884
  H      -2.431407     -7.417832      5.773707
  H      -1.367958     -6.568995      4.639088
  H      -4.172187     -7.715964      4.176531
  H      -2.675633     -8.215348      3.337338
  H      -6.824793     -6.446732      2.108780
  H      -6.097050     -7.271090      3.496498
  H      -4.718214     -5.985818      1.073549
  H      -4.632979     -7.704036      1.557640
  H      -1.410516     -4.294998      1.014726
  H      -3.117778     -4.494337      0.577515
  H      -1.422463     -6.157216      2.522047
  H      -2.252825     -6.763212      1.062396
  C      -2.168556     -2.476470      2.612423
  C      -0.839647     -2.416352      3.038237
  C      -0.163213     -1.195481      3.154745
  C       1.247306     -1.099649      3.624173
  O       2.008250     -0.221489      3.230810
  C       1.681891     -2.118948      4.672880
  O       0.951648     -2.859839      5.287852
  Cl      3.441491     -2.082781      4.980605
  C      -0.821451     -0.008509      2.789365
  C      -2.142993     -0.049164      2.380414
  C      -2.846160     -1.268665      2.294148
  C      -4.259834     -1.275746      1.896642
  O      -5.061300     -2.169707      1.915881
  F      -4.672459     -0.034802      1.452894
  C      -6.984460     -4.675337      4.097240
  C      -7.036308     -4.674237      5.497890
  C      -8.138537     -4.171619      6.199228
  C      -8.221600     -4.180473      7.681595
  O      -9.284182     -4.103305      8.289832
  C      -6.900363     -4.208325      8.457277
  O      -5.837113     -3.801948      8.062061
  Cl     -7.091171     -4.835163     10.119603
  C      -9.249900     -3.696270      5.477425
  C      -9.215421     -3.688815      4.095601
  C      -8.094172     -4.155462      3.375344
  C      -8.192564     -3.984248      1.911825
  O      -9.143244     -3.592555      1.292457
  F      -7.047875     -4.312944      1.224168
  C      -2.693246     -4.946080      6.554470
  C      -1.900585     -3.799476      6.630710
  C      -1.511827     -3.253913      7.861724
  C      -0.663095     -2.039916      7.961243
  O       0.079306     -1.823551      8.917446
  C      -0.828093     -1.006550      6.859663
  O      -1.775882     -0.888777      6.110435
  Cl      0.498117      0.180281      6.808685
  C      -1.890065     -3.905519      9.050123
  C      -2.699214     -5.027041      8.995130
  C      -3.135175     -5.558629      7.762519
  C      -4.110487     -6.651655      7.744031
  O      -4.706513     -7.138900      6.817056
  F      -4.361051     -7.143708      9.008344
  H      -0.343058     -3.349441      3.300693
  H      -0.288832      0.938736      2.868326
  H      -2.662613      0.874911      2.133413
  H      -6.191994     -5.109980      6.028837
  H     -10.118791     -3.327425      6.021682
  H     -10.053970     -3.291848      3.524222
  H      -1.547711     -3.356163      5.701501
  H      -1.562244     -3.496590     10.006034
  H      -3.042514     -5.492981      9.916873
  N      -4.327022     -2.991356      4.882583
  N      -4.447435     -1.919689      5.598808
  H      -5.216363     -1.922568      6.275606
  H      -3.559763     -1.477689      5.894181
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.778939181000
  N      -2.790095     -3.747990      2.531810
  C      -2.401435     -4.603238      1.402477
  C      -2.319183     -6.039296      1.892209
  N      -3.498950     -6.331422      2.748816
  C      -4.699489     -6.673116      1.941149
  C      -5.943540     -6.456703      2.778796
  N      -5.809001     -5.183429      3.496551
  Mo     -4.018903     -4.428860      3.913006
  N      -3.026252     -5.441660      5.275200
  C      -2.417950     -6.730770      4.913589
  C      -3.204919     -7.360479      3.782338
  H      -2.417408     -7.416723      5.772605
  H      -1.360715     -6.563561      4.635605
  H      -4.162514     -7.718011      4.180876
  H      -2.667462     -8.214293      3.337193
  H      -6.825286     -6.452198      2.122930
  H      -6.092303     -7.273078      3.508893
  H      -4.722899     -5.990683      1.080180
  H      -4.632977     -7.708361      1.566224
  H      -1.421915     -4.290047      1.008924
  H      -3.130391     -4.492923      0.579652
  H      -1.422312     -6.153344      2.515063
  H      -2.258605     -6.759314      1.059007
  C      -2.170938     -2.474434      2.612933
  C      -0.841324     -2.417633      3.036984
  C      -0.160231     -1.199098      3.149852
  C       1.251553     -1.107093      3.615871
  O       2.016224     -0.236220      3.213955
  C       1.682254     -2.121203      4.670220
  O       0.950539     -2.859017      5.287042
  Cl      3.441788     -2.084211      4.982704
  C      -0.814966     -0.010720      2.783457
  C      -2.137742     -0.047485      2.378713
  C      -2.845448     -1.264344      2.295775
  C      -4.261459     -1.264417      1.904784
  O      -5.066012     -2.155865      1.920434
  F      -4.673093     -0.018053      1.472431
  C      -6.985379     -4.676185      4.100105
  C      -7.047249     -4.680634      5.499892
  C      -8.150931     -4.174047      6.195827
  C      -8.238508     -4.185755      7.677775
  O      -9.299986     -4.098232      8.284692
  C      -6.919040     -4.222297      8.455030
  O      -5.857947     -3.802726      8.068085
  Cl     -7.109246     -4.878792     10.106805
  C      -9.254030     -3.688566      5.468578
  C      -9.210660     -3.677486      4.086680
  C      -8.088161     -4.149085      3.371847
  C      -8.181603     -3.979790      1.906431
  O      -9.126088     -3.578773      1.284647
  F      -7.039591     -4.321091      1.220559
  C      -2.687155     -4.945733      6.556340
  C      -1.894754     -3.799336      6.631412
  C      -1.506613     -3.251360      7.861455
  C      -0.657394     -2.036794      7.955516
  O       0.094831     -1.821161      8.903833
  C      -0.831494     -1.005464      6.852816
  O      -1.785865     -0.890316      6.112768
  Cl      0.493404      0.182120      6.787381
  C      -1.885937     -3.899873      9.050799
  C      -2.695441     -5.021236      8.997054
  C      -3.129864     -5.555578      7.764864
  C      -4.104244     -6.648998      7.746691
  O      -4.702631     -7.134316      6.820252
  F      -4.349916     -7.143645      9.010819
  H      -0.346680     -3.351917      3.299304
  H      -0.278831      0.934701      2.858598
  H      -2.655116      0.877968      2.132131
  H      -6.208607     -5.122112      6.035523
  H     -10.124058     -3.315254      6.008110
  H     -10.044118     -3.274624      3.510777
  H      -1.541970     -3.356875      5.701849
  H      -1.559229     -3.488873     10.006467
  H      -3.039651     -5.485033      9.919361
  N      -4.329818     -2.997333      4.892049
  N      -4.458720     -1.933782      5.616322
  H      -5.223853     -1.947474      6.297885
  H      -3.574241     -1.479672      5.904796
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.779049510778
  N      -2.802691     -3.743183      2.529443
  C      -2.419331     -4.599230      1.398643
  C      -2.325183     -6.034999      1.888567
  N      -3.497131     -6.334492      2.753765
  C      -4.701457     -6.682999      1.954208
  C      -5.941539     -6.465939      2.797706
  N      -5.807448     -5.188821      3.509308
  Mo     -4.016169     -4.432697      3.920272
  N      -3.015317     -5.442538      5.277176
  C      -2.401727     -6.728481      4.912994
  C      -3.191203     -7.362147      3.785436
  H      -2.393000     -7.413935      5.772189
  H      -1.347282     -6.555014      4.629590
  H      -4.144914     -7.724259      4.189253
  H      -2.652099     -8.213394      3.337402
  H      -6.827514     -6.465486      2.147379
  H      -6.084912     -7.279771      3.531606
  H      -4.731972     -6.003696      1.091093
  H      -4.633487     -7.719461      1.583170
  H      -1.444752     -4.281764      0.996927
  H      -3.155048     -4.494102      0.581485
  H      -1.423050     -6.144582      2.504441
  H      -2.267045     -6.754468      1.054660
  C      -2.178878     -2.471551      2.610976
  C      -0.847933     -2.422406      3.032335
  C      -0.157822     -1.208878      3.143892
  C       1.255564     -1.126900      3.608299
  O       2.028532     -0.267121      3.198279
  C       1.674698     -2.135557      4.671523
  O       0.936645     -2.868536      5.287432
  Cl      3.432857     -2.100677      4.998767
  C      -0.805471     -0.016488      2.779099
  C      -2.130593     -0.044708      2.380375
  C      -2.847488     -1.256542      2.299151
  C      -4.267253     -1.243111      1.919882
  O      -5.077487     -2.129159      1.928344
  F      -4.676771      0.013170      1.512682
  C      -6.987907     -4.678615      4.104196
  C      -7.067788     -4.691829      5.502309
  C      -8.174121     -4.176362      6.187453
  C      -8.271743     -4.192108      7.668056
  O      -9.335425     -4.097414      8.271350
  C      -6.955383     -4.240439      8.450756
  O      -5.898167     -3.795602      8.082540
  Cl     -7.146031     -4.947660     10.080976
  C      -9.262485     -3.673319      5.450006
  C      -9.201256     -3.655265      4.068656
  C      -8.075335     -4.135982      3.365178
  C      -8.149417     -3.962642      1.899488
  O      -9.082708     -3.548686      1.269556
  F      -7.006778     -4.323112      1.225058
  C      -2.674946     -4.943343      6.556513
  C      -1.885116     -3.795139      6.625869
  C      -1.495769     -3.242134      7.852643
  C      -0.645296     -2.027476      7.934998
  O       0.121058     -1.811628      8.873177
  C      -0.841557     -0.994489      6.836546
  O      -1.807469     -0.883219      6.110285
  Cl      0.478111      0.199310      6.751315
  C      -1.871300     -3.886970      9.045174
  C      -2.678407     -5.011024      8.997068
  C      -3.113578     -5.550697      7.767673
  C      -4.082596     -6.650282      7.754120
  O      -4.688767     -7.132538      6.831596
  F      -4.312016     -7.153933      9.018080
  H      -0.357780     -3.359784      3.293442
  H      -0.262536      0.925387      2.851938
  H      -2.643173      0.884243      2.137582
  H      -6.240283     -5.144658      6.046309
  H     -10.133719     -3.290143      5.980370
  H     -10.021313     -3.238175      3.484701
  H      -1.535247     -3.354397      5.694334
  H      -1.543279     -3.473022      9.998789
  H      -3.019105     -5.473349      9.921669
  N      -4.335941     -3.009891      4.909965
  N      -4.479717     -1.958788      5.649142
  H      -5.235566     -1.994762      6.339717
  H      -3.604226     -1.480866      5.924026
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.779109216865
  N      -2.805325     -3.743006      2.527895
  C      -2.425007     -4.598838      1.396163
  C      -2.326779     -6.034126      1.887057
  N      -3.496088     -6.335768      2.755193
  C      -4.701764     -6.686326      1.958720
  C      -5.940549     -6.467302      2.803259
  N      -5.807103     -5.187536      3.510640
  Mo     -4.015059     -4.433925      3.920171
  N      -3.012147     -5.442136      5.277138
  C      -2.395780     -6.726386      4.912266
  C      -3.186069     -7.362369      3.786563
  H      -2.382575     -7.411207      5.772153
  H      -1.342528     -6.549608      4.625605
  H      -4.138372     -7.726584      4.192003
  H      -2.645732     -8.212415      3.337714
  H      -6.827574     -6.469449      2.154235
  H      -6.082183     -7.279120      3.539906
  H      -4.733345     -6.009970      1.093394
  H      -4.634386     -7.724070      1.591206
  H      -1.452351     -4.279859      0.990879
  H      -3.163824     -4.495581      0.581526
  H      -1.423007     -6.140888      2.501173
  H      -2.268568     -6.754240      1.053648
  C      -2.180429     -2.471675      2.610009
  C      -0.849863     -2.424263      3.033427
  C      -0.157342     -1.211860      3.145883
  C       1.256163     -1.131666      3.610555
  O       2.030642     -0.273845      3.199120
  C       1.675087     -2.141814      4.671593
  O       0.937647     -2.877535      5.285242
  Cl      3.433290     -2.108186      4.999683
  C      -0.802647     -0.018711      2.780516
  C      -2.127856     -0.045051      2.380529
  C      -2.847240     -1.255708      2.298420
  C      -4.268118     -1.238949      1.920751
  O      -5.080398     -2.123342      1.927815
  F      -4.676774      0.019977      1.518573
  C      -6.988484     -4.677310      4.104120
  C      -7.071456     -4.693638      5.501848
  C      -8.177765     -4.176317      6.185697
  C      -8.275095     -4.195409      7.665973
  O      -9.337247     -4.097636      8.270879
  C      -6.957203     -4.248554      8.446571
  O      -5.902624     -3.793992      8.081065
  Cl     -7.141575     -4.975619     10.067442
  C      -9.263681     -3.668209      5.447261
  C      -9.199651     -3.647510      4.066018
  C      -8.073695     -4.130632      3.363699
  C      -8.145965     -3.957195      1.897600
  O      -9.071861     -3.529474      1.268271
  F      -7.008893     -4.332687      1.222273
  C      -2.672882     -4.942103      6.556298
  C      -1.884550     -3.792732      6.624679
  C      -1.495873     -3.238285      7.850936
  C      -0.645873     -2.022811      7.931055
  O       0.122351     -1.805854      8.867952
  C      -0.846559     -0.989831      6.833944
  O      -1.811568     -0.881294      6.105912
  Cl      0.473917      0.203565      6.743359
  C      -1.871520     -3.882057      9.044150
  C      -2.677957     -5.006642      8.996971
  C      -3.111564     -5.548513      7.768056
  C      -4.079525     -6.648902      7.755287
  O      -4.683143     -7.134923      6.832585
  F      -4.311862     -7.147731      9.020453
  H      -0.361776     -3.362278      3.294428
  H      -0.257874      0.922366      2.853522
  H      -2.638516      0.884869      2.137669
  H      -6.245137     -5.149036      6.047011
  H     -10.135620     -3.283438      5.976292
  H     -10.018823     -3.227862      3.480982
  H      -1.534864     -3.352044      5.692871
  H      -1.544523     -3.466797      9.997563
  H      -3.018980     -5.467996      9.922009
  N      -4.336965     -3.011309      4.911546
  N      -4.486638     -1.967665      5.659909
  H      -5.239293     -2.016994      6.353721
  H      -3.614976     -1.480906      5.931875
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.779192692470
  N      -2.807876     -3.743798      2.529823
  C      -2.430186     -4.599211      1.397295
  C      -2.327696     -6.033796      1.889248
  N      -3.495156     -6.338167      2.758634
  C      -4.701802     -6.689412      1.964452
  C      -5.939893     -6.466533      2.808353
  N      -5.807589     -5.183670      3.511169
  Mo     -4.015225     -4.436169      3.921113
  N      -3.010234     -5.444044      5.278551
  C      -2.391484     -6.726753      4.913500
  C      -3.181751     -7.364671      3.788807
  H      -2.374457     -7.410208      5.774366
  H      -1.339480     -6.547340      4.624032
  H      -4.132823     -7.732034      4.194391
  H      -2.639200     -8.212563      3.338500
  H      -6.826977     -6.471087      2.159592
  H      -6.080864     -7.275675      3.547946
  H      -4.732095     -6.017669      1.095637
  H      -4.636576     -7.729282      1.602514
  H      -1.459773     -4.278430      0.988581
  H      -3.171904     -4.497972      0.585271
  H      -1.423437     -6.136286      2.503325
  H      -2.266777     -6.754832      1.056854
  C      -2.182313     -2.472536      2.611744
  C      -0.852837     -2.427466      3.038620
  C      -0.157103     -1.216583      3.148170
  C       1.255771     -1.138594      3.614816
  O       2.032113     -0.281784      3.204282
  C       1.669940     -2.146399      4.678750
  O       0.929417     -2.882020      5.289718
  Cl      3.425334     -2.110713      5.018160
  C      -0.798687     -0.022970      2.777251
  C      -2.123921     -0.047047      2.376032
  C      -2.846766     -1.255817      2.297411
  C      -4.269143     -1.234840      1.923822
  O      -5.084753     -2.116432      1.931231
  F      -4.676221      0.027278      1.525656
  C      -6.989543     -4.671933      4.102137
  C      -7.077216     -4.693182      5.499324
  C      -8.181800     -4.170580      6.181549
  C      -8.279882     -4.195656      7.660871
  O      -9.340635     -4.096517      8.267968
  C      -6.960691     -4.260599      8.439033
  O      -5.909219     -3.794179      8.078415
  Cl     -7.137501     -5.019120     10.042555
  C      -9.261689     -3.651740      5.442531
  C      -9.193990     -3.627361      4.061813
  C      -8.070240     -4.116997      3.360768
  C      -8.139411     -3.941537      1.894708
  O      -9.054510     -3.490918      1.266422
  F      -7.012268     -4.343045      1.217244
  C      -2.669465     -4.941763      6.555785
  C      -1.885714     -3.789782      6.619413
  C      -1.496454     -3.232331      7.843404
  C      -0.653059     -2.012374      7.917931
  O       0.115429     -1.787956      8.854213
  C      -0.861992     -0.985805      6.815350
  O      -1.830604     -0.882266      6.091378
  Cl      0.456134      0.210676      6.712035
  C      -1.865625     -3.876176      9.038986
  C      -2.666295     -5.004756      8.996399
  C      -3.100690     -5.550126      7.770194
  C      -4.061258     -6.658640      7.762463
  O      -4.662715     -7.149816      6.842370
  F      -4.290934     -7.156556      9.029216
  H      -0.368554     -3.366803      3.304107
  H      -0.251383      0.916831      2.847238
  H      -2.631473      0.883973      2.129825
  H      -6.254589     -5.154690      6.044727
  H     -10.132282     -3.261641      5.969840
  H     -10.009369     -3.200873      3.476031
  H      -1.540734     -3.347851      5.685884
  H      -1.538138     -3.458746      9.990523
  H      -3.001968     -5.467248      9.923227
  N      -4.340166     -3.017073      4.916081
  N      -4.500703     -1.986986      5.681730
  H      -5.249756     -2.059547      6.377215
  H      -3.636367     -1.487509      5.951855
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.779279405177
  N      -2.811380     -3.745700      2.526832
  C      -2.434456     -4.602093      1.394386
  C      -2.326628     -6.035343      1.889509
  N      -3.492750     -6.342653      2.759932
  C      -4.700419     -6.695314      1.967333
  C      -5.938447     -6.468502      2.810322
  N      -5.806628     -5.182864      3.509013
  Mo     -4.015450     -4.439531      3.919134
  N      -3.005433     -5.447027      5.276556
  C      -2.385901     -6.729416      4.913429
  C      -3.175807     -7.369152      3.789250
  H      -2.367771     -7.410600      5.775949
  H      -1.334142     -6.550294      4.622769
  H      -4.125697     -7.740323      4.194465
  H      -2.630617     -8.214536      3.337218
  H      -6.825442     -6.475149      2.161389
  H      -6.078990     -7.274876      3.553166
  H      -4.729252     -6.028828      1.094471
  H      -4.637377     -7.737525      1.611298
  H      -1.466237     -4.279040      0.981948
  H      -3.179232     -4.504707      0.584514
  H      -1.422211     -6.131458      2.504602
  H      -2.261471     -6.758501      1.059195
  C      -2.185124     -2.474311      2.608340
  C      -0.855836     -2.430808      3.035986
  C      -0.157867     -1.220925      3.145017
  C       1.254316     -1.144493      3.614846
  O       2.033699     -0.290240      3.202831
  C       1.665436     -2.152098      4.679785
  O       0.921870     -2.885165      5.290687
  Cl      3.420715     -2.125246      5.018354
  C      -0.797341     -0.026908      2.771952
  C      -2.123060     -0.049383      2.371456
  C      -2.848535     -1.256914      2.294818
  C      -4.271928     -1.232712      1.927150
  O      -5.089494     -2.111869      1.936526
  F      -4.678872      0.031686      1.536190
  C      -6.987765     -4.669035      4.099002
  C      -7.076360     -4.695697      5.496462
  C      -8.178015     -4.168124      6.180132
  C      -8.274727     -4.200119      7.658979
  O      -9.334184     -4.102177      8.269688
  C      -6.952209     -4.271796      8.434243
  O      -5.904269     -3.790604      8.078104
  Cl     -7.117710     -5.061305     10.019337
  C      -9.254561     -3.638853      5.443002
  C      -9.185120     -3.608160      4.062578
  C      -8.064120     -4.103267      3.360101
  C      -8.125896     -3.916893      1.895814
  O      -9.027125     -3.438572      1.269138
  F      -7.009529     -4.346333      1.218111
  C      -2.666794     -4.942491      6.553667
  C      -1.886570     -3.787790      6.615412
  C      -1.502161     -3.223833      7.838341
  C      -0.662259     -2.001646      7.909175
  O       0.105499     -1.772585      8.845012
  C      -0.880628     -0.974593      6.811836
  O      -1.854565     -0.869829      6.095795
  Cl      0.441137      0.218834      6.698445
  C      -1.872970     -3.862925      9.035449
  C      -2.670820     -4.993666      8.994762
  C      -3.099999     -5.546354      7.769360
  C      -4.058044     -6.656851      7.762967
  O      -4.648617     -7.160161      6.841386
  F      -4.299330     -7.141591      9.032206
  H      -0.374504     -3.371032      3.303474
  H      -0.248363      0.912181      2.841210
  H      -2.628458      0.882570      2.125267
  H      -6.255694     -5.163845      6.040219
  H     -10.122641     -3.243863      5.971125
  H      -9.995976     -3.172092      3.478389
  H      -1.539601     -3.349170      5.681943
  H      -1.549857     -3.439963      9.986465
  H      -3.008613     -5.452260      9.922460
  N      -4.343750     -3.026206      4.921990
  N      -4.515285     -2.013479      5.709739
  H      -5.256822     -2.118206      6.410182
  H      -3.658712     -1.500126      5.978786
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.779358808458
  N      -2.814362     -3.746886      2.526189
  C      -2.436970     -4.603999      1.393686
  C      -2.325530     -6.036173      1.891343
  N      -3.491084     -6.345961      2.762254
  C      -4.698970     -6.700195      1.970127
  C      -5.937376     -6.471150      2.812054
  N      -5.805312     -5.183119      3.507505
  Mo     -4.016352     -4.442141      3.919002
  N      -3.001895     -5.450205      5.276571
  C      -2.380816     -6.732012      4.914048
  C      -3.170645     -7.372877      3.790416
  H      -2.362227     -7.412858      5.777456
  H      -1.328490     -6.553245      4.622770
  H      -4.119180     -7.747996      4.195477
  H      -2.623032     -8.215588      3.336335
  H      -6.824346     -6.479696      2.162360
  H      -6.077519     -7.275391      3.558006
  H      -4.726748     -6.037320      1.094469
  H      -4.637096     -7.743672      1.617783
  H      -1.469905     -4.279528      0.979147
  H      -3.183635     -4.509093      0.584935
  H      -1.421230     -6.127395      2.507726
  H      -2.256795     -6.761042      1.062745
  C      -2.187215     -2.475620      2.608295
  C      -0.857062     -2.433198      3.031217
  C      -0.157737     -1.223830      3.139612
  C       1.255576     -1.148626      3.604789
  O       2.034713     -0.295342      3.189480
  C       1.669225     -2.155576      4.668949
  O       0.925294     -2.881796      5.286922
  Cl      3.425086     -2.134380      4.998837
  C      -0.797006     -0.029195      2.770072
  C      -2.123611     -0.050516      2.374378
  C      -2.850658     -1.257640      2.298614
  C      -4.274482     -1.231927      1.934170
  O      -5.093095     -2.109906      1.945257
  F      -4.681353      0.032886      1.544888
  C      -6.985105     -4.665372      4.095211
  C      -7.074772     -4.693966      5.492897
  C      -8.173033     -4.158726      6.175985
  C      -8.270354     -4.191302      7.654400
  O      -9.328288     -4.088037      8.265457
  C      -6.947937     -4.269120      8.430612
  O      -5.901598     -3.780283      8.079122
  Cl     -7.107909     -5.077576     10.000967
  C      -9.246295     -3.621871      5.438755
  C      -9.175710     -3.589394      4.058681
  C      -8.056904     -4.091087      3.356912
  C      -8.111879     -3.896800      1.893968
  O      -9.001157     -3.394708      1.266979
  F      -7.004209     -4.351885      1.217557
  C      -2.665831     -4.945414      6.554643
  C      -1.893261     -3.784532      6.616326
  C      -1.512267     -3.218198      7.839291
  C      -0.684213     -1.987686      7.909684
  O       0.082204     -1.750402      8.843724
  C      -0.906181     -0.968747      6.802914
  O      -1.880830     -0.872050      6.085647
  Cl      0.408896      0.230305      6.683781
  C      -1.876256     -3.861989      9.036838
  C      -2.666259     -4.999018      8.996408
  C      -3.094818     -5.552268      7.771298
  C      -4.049083     -6.664255      7.767518
  O      -4.634482     -7.172241      6.846993
  F      -4.288597     -7.150843      9.037259
  H      -0.377256     -3.373679      3.294751
  H      -0.247186      0.909607      2.838355
  H      -2.628086      0.882206      2.130686
  H      -6.257168     -5.168177      6.036318
  H     -10.112192     -3.221610      5.966720
  H      -9.982934     -3.146556      3.474428
  H      -1.550480     -3.341514      5.682424
  H      -1.555464     -3.437059      9.987780
  H      -3.000670     -5.460573      9.924421
  N      -4.349163     -3.036101      4.930633
  N      -4.532013     -2.040174      5.737762
  H      -5.265678     -2.175973      6.441403
  H      -3.683490     -1.515453      6.006978
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.779442754366
  N      -2.814782     -3.748694      2.527700
  C      -2.435266     -4.606408      1.395766
  C      -2.324860     -6.038520      1.893237
  N      -3.491525     -6.348430      2.762623
  C      -4.698716     -6.701323      1.968521
  C      -5.937927     -6.471643      2.809201
  N      -5.803993     -5.183850      3.504553
  Mo     -4.016397     -4.445225      3.920179
  N      -3.000964     -5.455622      5.277335
  C      -2.381810     -6.738103      4.914146
  C      -3.171885     -7.376836      3.789403
  H      -2.365967     -7.420466      5.776508
  H      -1.328456     -6.562203      4.624687
  H      -4.120659     -7.752354      4.193506
  H      -2.624471     -8.218998      3.334007
  H      -6.824146     -6.479257      2.158913
  H      -6.079236     -7.275060      3.555557
  H      -4.725175     -6.037480      1.093522
  H      -4.637577     -7.744320      1.614461
  H      -1.467475     -4.282507      0.982739
  H      -3.180754     -4.510861      0.586142
  H      -1.421548     -6.129875      2.510925
  H      -2.254975     -6.763389      1.064813
  C      -2.188076     -2.477467      2.609162
  C      -0.856970     -2.434370      3.029265
  C      -0.158711     -1.224459      3.132424
  C       1.254830     -1.147511      3.595322
  O       2.030880     -0.291282      3.181195
  C       1.666212     -2.144967      4.670104
  O       0.919349     -2.865053      5.291588
  Cl      3.420809     -2.121965      5.001598
  C      -0.799430     -0.030746      2.760093
  C      -2.126691     -0.052894      2.368200
  C      -2.852877     -1.260186      2.298308
  C      -4.276434     -1.235965      1.936530
  O      -5.094503     -2.113876      1.952745
  F      -4.682942      0.026799      1.541094
  C      -6.981894     -4.662634      4.092389
  C      -7.071310     -4.692156      5.490255
  C      -8.166085     -4.151293      6.174157
  C      -8.263605     -4.182131      7.652729
  O      -9.320912     -4.077290      8.264220
  C      -6.942951     -4.265043      8.429352
  O      -5.896829     -3.775371      8.078684
  Cl     -7.100641     -5.082745      9.993166
  C      -9.236234     -3.609075      5.437965
  C      -9.165906     -3.575265      4.057958
  C      -8.050275     -4.081831      3.355420
  C      -8.102729     -3.879329      1.893222
  O      -8.984362     -3.359459      1.267721
  F      -7.004062     -4.354079      1.214001
  C      -2.664554     -4.950302      6.554910
  C      -1.895465     -3.788021      6.616038
  C      -1.516210     -3.218800      7.838224
  C      -0.694791     -1.984232      7.907657
  O       0.067011     -1.740267      8.842443
  C      -0.921883     -0.966717      6.801599
  O      -1.903183     -0.870751      6.093803
  Cl      0.388193      0.234854      6.679288
  C      -1.877794     -3.861275      9.036388
  C      -2.664759     -4.998997      8.997030
  C      -3.091307     -5.555912      7.772368
  C      -4.039635     -6.673035      7.770601
  O      -4.617210     -7.192501      6.850085
  F      -4.285789     -7.147745      9.043323
  H      -0.376502     -3.374737      3.295871
  H      -0.250370      0.908252      2.824159
  H      -2.632127      0.879239      2.122662
  H      -6.256427     -5.170407      6.032329
  H     -10.099069     -3.205094      5.967297
  H      -9.969904     -3.126781      3.474568
  H      -1.555122     -3.345696      5.681551
  H      -1.558218     -3.434037      9.986666
  H      -2.997244     -5.460466      9.925377
  N      -4.352596     -3.046455      4.938430
  N      -4.541476     -2.061076      5.757434
  H      -5.268612     -2.216488      6.465375
  H      -3.693794     -1.534208      6.027581
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.779533402877
  N      -2.812695     -3.749097      2.529033
  C      -2.431015     -4.607174      1.397854
  C      -2.323891     -6.039979      1.893651
  N      -3.491716     -6.348587      2.761937
  C      -4.697625     -6.700864      1.965697
  C      -5.937352     -6.472921      2.806202
  N      -5.801073     -5.186539      3.502473
  Mo     -4.014257     -4.446830      3.921905
  N      -2.999767     -5.458884      5.278643
  C      -2.383139     -6.741761      4.913707
  C      -3.174031     -7.377796      3.788265
  H      -2.370524     -7.426511      5.773610
  H      -1.329221     -6.568414      4.626633
  H      -4.123465     -7.751090      4.192630
  H      -2.628723     -8.221351      3.332872
  H      -6.823456     -6.478838      2.156377
  H      -6.079333     -7.276436      3.551697
  H      -4.724770     -6.033042      1.093709
  H      -4.634961     -7.741989      1.606606
  H      -1.461435     -4.284864      0.988135
  H      -3.173904     -4.509340      0.586324
  H      -1.420972     -6.135191      2.511045
  H      -2.256372     -6.763750      1.064149
  C      -2.188151     -2.477450      2.609915
  C      -0.856058     -2.430676      3.027411
  C      -0.162281     -1.218655      3.129561
  C       1.250669     -1.137424      3.593947
  O       2.027534     -0.284136      3.174557
  C       1.666761     -2.140557      4.662951
  O       0.921935     -2.860079      5.286668
  Cl      3.423934     -2.121825      4.982339
  C      -0.807400     -0.026967      2.756944
  C      -2.134725     -0.052875      2.366415
  C      -2.856614     -1.262205      2.298596
  C      -4.279198     -1.243618      1.936143
  O      -5.094233     -2.123701      1.958985
  F      -4.687113      0.013952      1.530272
  C      -6.977634     -4.662977      4.091119
  C      -7.065963     -4.690775      5.489065
  C      -8.159577     -4.147295      6.173063
  C      -8.257799     -4.172269      7.652039
  O      -9.315860     -4.066515      8.262460
  C      -6.938046     -4.245454      8.429456
  O      -5.892103     -3.756328      8.075593
  Cl     -7.092984     -5.051865      9.999937
  C      -9.229266     -3.605484      5.436739
  C      -9.158999     -3.571855      4.056551
  C      -8.044418     -4.080045      3.353973
  C      -8.095924     -3.872286      1.891831
  O      -8.972499     -3.341547      1.267354
  F      -7.002566     -4.358395      1.211207
  C      -2.664289     -4.955261      6.556945
  C      -1.897189     -3.791913      6.621115
  C      -1.520152     -3.222189      7.843974
  C      -0.703571     -1.984295      7.915473
  O       0.050890     -1.733757      8.853600
  C      -0.926032     -0.971359      6.803621
  O      -1.911386     -0.875836      6.102743
  Cl      0.384669      0.227857      6.673519
  C      -1.881058     -3.866224      9.041139
  C      -2.664842     -5.006407      8.999407
  C      -3.090366     -5.562755      7.773271
  C      -4.036947     -6.680556      7.769504
  O      -4.613521     -7.198337      6.848560
  F      -4.282670     -7.158686      9.041849
  H      -0.371486     -3.369366      3.295108
  H      -0.261651      0.913593      2.820579
  H      -2.643940      0.877239      2.120926
  H      -6.251658     -5.169151      6.031320
  H     -10.090578     -3.200573      5.967192
  H      -9.961209     -3.121141      3.473269
  H      -1.558450     -3.348534      5.687064
  H      -1.562883     -3.438489      9.992197
  H      -2.996323     -5.469818      9.926737
  N      -4.354945     -3.053149      4.945211
  N      -4.550992     -2.069769      5.765595
  H      -5.271086     -2.236520      6.478415
  H      -3.705808     -1.538772      6.033797
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.779646288124
  N      -2.814011     -3.750264      2.526960
  C      -2.432809     -4.608295      1.395396
  C      -2.327201     -6.042019      1.889037
  N      -3.493635     -6.349874      2.759985
  C      -4.699336     -6.704142      1.964382
  C      -5.938174     -6.478100      2.807019
  N      -5.798303     -5.191378      3.500666
  Mo     -4.010718     -4.450466      3.923611
  N      -2.997098     -5.462170      5.279561
  C      -2.379990     -6.743421      4.910139
  C      -3.174441     -7.378267      3.786619
  H      -2.365716     -7.432148      5.766758
  H      -1.326685     -6.568536      4.621934
  H      -4.123228     -7.748553      4.195150
  H      -2.632644     -8.224167      3.331395
  H      -6.825986     -6.484048      2.159726
  H      -6.079008     -7.280445      3.553787
  H      -4.730410     -6.031601      1.096082
  H      -4.633458     -7.742849      1.599463
  H      -1.461849     -4.287296      0.987520
  H      -3.174650     -4.507952      0.583131
  H      -1.422212     -6.142054      2.502609
  H      -2.265746     -6.764196      1.057661
  C      -2.190353     -2.479380      2.608747
  C      -0.856763     -2.430828      3.021150
  C      -0.166262     -1.217552      3.129357
  C       1.248122     -1.136118      3.590079
  O       2.019513     -0.274663      3.180404
  C       1.665780     -2.140431      4.659488
  O       0.922211     -2.862594      5.281454
  Cl      3.422630     -2.111579      4.982458
  C      -0.815642     -0.025656      2.766931
  C      -2.143189     -0.053599      2.376915
  C      -2.861515     -1.265252      2.302348
  C      -4.283405     -1.252222      1.933117
  O      -5.096472     -2.135053      1.960780
  F      -4.689869     -0.000765      1.510145
  C      -6.973510     -4.664643      4.090251
  C      -7.061667     -4.689335      5.487720
  C      -8.154195     -4.142355      6.170668
  C      -8.251661     -4.158268      7.650500
  O      -9.309753     -4.050447      8.260846
  C      -6.933261     -4.221921      8.426541
  O      -5.889006     -3.731768      8.068559
  Cl     -7.083363     -5.017279     10.005877
  C      -9.222992     -3.601501      5.432899
  C      -9.151347     -3.568452      4.052355
  C      -8.037405     -4.079002      3.350952
  C      -8.086414     -3.865930      1.888762
  O      -8.952517     -3.316797      1.265781
  F      -7.003161     -4.372715      1.206326
  C      -2.662355     -4.959081      6.557607
  C      -1.899125     -3.792655      6.624223
  C      -1.523777     -3.222271      7.847276
  C      -0.711982     -1.980943      7.921852
  O       0.030309     -1.722517      8.866696
  C      -0.927094     -0.969786      6.806321
  O      -1.911151     -0.876640      6.102659
  Cl      0.383615      0.227682      6.674415
  C      -1.881664     -3.869707      9.043534
  C      -2.661666     -5.012502      9.000101
  C      -3.087359     -5.567838      7.773031
  C      -4.033582     -6.684053      7.767961
  O      -4.611552     -7.199880      6.847241
  F      -4.277520     -7.165422      9.040607
  H      -0.367721     -3.368068      3.280353
  H      -0.272484      0.916477      2.836108
  H      -2.656178      0.875566      2.137218
  H      -6.248048     -5.166543      6.032120
  H     -10.083155     -3.195589      5.963838
  H      -9.951217     -3.115173      3.468025
  H      -1.563963     -3.347596      5.689919
  H      -1.563643     -3.442027      9.994926
  H      -2.990724     -5.478260      9.926659
  N      -4.355774     -3.061818      4.952427
  N      -4.559673     -2.083040      5.775387
  H      -5.264257     -2.267031      6.500857
  H      -3.715229     -1.547665      6.039014
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.779734014227
  N      -2.814755     -3.751194      2.526112
  C      -2.436154     -4.608881      1.394206
  C      -2.329728     -6.042981      1.886879
  N      -3.493974     -6.350893      2.760801
  C      -4.700163     -6.707484      1.967946
  C      -5.937111     -6.480912      2.812800
  N      -5.795424     -5.191735      3.500881
  Mo     -4.006060     -4.452978      3.925364
  N      -2.993643     -5.463445      5.281156
  C      -2.374271     -6.742101      4.907943
  C      -3.172331     -7.377795      3.787758
  H      -2.354147     -7.432616      5.763161
  H      -1.322947     -6.562707      4.615182
  H      -4.120082     -7.745734      4.200743
  H      -2.633236     -8.225543      3.332852
  H      -6.827125     -6.488807      2.168283
  H      -6.075821     -7.281095      3.562478
  H      -4.734311     -6.034026      1.100477
  H      -4.632474     -7.745659      1.602482
  H      -1.465554     -4.287769      0.985520
  H      -3.178853     -4.508116      0.582816
  H      -1.422658     -6.144915      2.496937
  H      -2.272309     -6.764316      1.054477
  C      -2.193600     -2.479526      2.607239
  C      -0.860504     -2.427858      3.022963
  C      -0.173497     -1.212737      3.131086
  C       1.240031     -1.127656      3.593938
  O       2.012520     -0.269156      3.180326
  C       1.661630     -2.136881      4.657349
  O       0.922414     -2.864893      5.277172
  Cl      3.421017     -2.109819      4.972105
  C      -0.825530     -0.022555      2.766462
  C      -2.152283     -0.053871      2.372339
  C      -2.866951     -1.267197      2.297320
  C      -4.288455     -1.258818      1.923688
  O      -5.100302     -2.142361      1.958741
  F      -4.693665     -0.012936      1.484207
  C      -6.970208     -4.662490      4.090036
  C      -7.060320     -4.685084      5.486668
  C      -8.152474     -4.134643      6.167390
  C      -8.247922     -4.144964      7.647223
  O      -9.305885     -4.038363      8.259200
  C      -6.927738     -4.198359      8.418994
  O      -5.887446     -3.701053      8.058113
  Cl     -7.068147     -4.988927     10.002790
  C      -9.220502     -3.593680      5.427636
  C      -9.145363     -3.559897      4.047232
  C      -8.030409     -4.072538      3.348135
  C      -8.073000     -3.855314      1.886923
  O      -8.923563     -3.282975      1.265164
  F      -7.003985     -4.389530      1.203343
  C      -2.661225     -4.962865      6.560008
  C      -1.901550     -3.795064      6.629405
  C      -1.527337     -3.227700      7.853470
  C      -0.721869     -1.982594      7.931270
  O       0.010526     -1.717140      8.881926
  C      -0.932121     -0.974368      6.810734
  O      -1.910529     -0.887939      6.096767
  Cl      0.374233      0.226756      6.684364
  C      -1.881992     -3.880460      9.048404
  C      -2.658532     -5.024559      9.002473
  C      -3.083257     -5.577449      7.774218
  C      -4.023588     -6.700306      7.766176
  O      -4.598969     -7.218971      6.844314
  F      -4.270307     -7.179260      9.039135
  H      -0.368289     -3.364023      3.284496
  H      -0.284972      0.920819      2.836402
  H      -2.667972      0.873668      2.130204
  H      -6.247322     -5.161571      6.033954
  H     -10.082042     -3.187394      5.957369
  H      -9.943995     -3.104677      3.461083
  H      -1.569537     -3.346435      5.695217
  H      -1.563594     -3.455780     10.000440
  H      -2.983565     -5.495851      9.928133
  N      -4.355077     -3.066626      4.957217
  N      -4.568002     -2.093545      5.785438
  H      -5.253394     -2.298217      6.524738
  H      -3.728195     -1.547387      6.041986
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.779796254387
  N      -2.813370     -3.754919      2.523793
  C      -2.438498     -4.611529      1.390569
  C      -2.331722     -6.045885      1.882501
  N      -3.494094     -6.353653      2.759183
  C      -4.702230     -6.711155      1.969858
  C      -5.936979     -6.483234      2.817534
  N      -5.794467     -5.192484      3.502040
  Mo     -4.002482     -4.455932      3.923982
  N      -2.990755     -5.465624      5.279066
  C      -2.369320     -6.742767      4.903804
  C      -3.170217     -7.379639      3.786312
  H      -2.343184     -7.432684      5.759577
  H      -1.319981     -6.559442      4.605871
  H      -4.117044     -7.746394      4.202467
  H      -2.632683     -8.228202      3.331126
  H      -6.828738     -6.492481      2.175189
  H      -6.073758     -7.282440      3.568938
  H      -4.738273     -6.039387      1.101155
  H      -4.634826     -7.750365      1.607030
  H      -1.468589     -4.290302      0.979844
  H      -3.182865     -4.510419      0.580599
  H      -1.423116     -6.148298      2.490214
  H      -2.276452     -6.766757      1.049510
  C      -2.195497     -2.481658      2.604152
  C      -0.863908     -2.426485      3.024785
  C      -0.180688     -1.209325      3.137323
  C       1.231336     -1.121164      3.604959
  O       2.001541     -0.256908      3.199826
  C       1.653888     -2.134068      4.664215
  O       0.917256     -2.871206      5.276942
  Cl      3.411058     -2.095276      4.991251
  C      -0.835097     -0.020538      2.772597
  C      -2.160421     -0.055749      2.371431
  C      -2.871082     -1.271266      2.292095
  C      -4.292015     -1.267436      1.914077
  O      -5.103154     -2.151505      1.954866
  F      -4.696765     -0.025715      1.464156
  C      -6.968007     -4.660659      4.090452
  C      -7.057231     -4.679557      5.486969
  C      -8.147946     -4.126746      6.167404
  C      -8.239425     -4.135411      7.647216
  O      -9.296531     -4.032609      8.262500
  C      -6.916028     -4.184344      8.413529
  O      -5.877860     -3.685673      8.048067
  Cl     -7.050406     -4.966098     10.002847
  C      -9.215560     -3.585111      5.427593
  C      -9.140556     -3.552797      4.047304
  C      -8.027580     -4.069030      3.348052
  C      -8.069370     -3.853856      1.886797
  O      -8.909656     -3.265830      1.266991
  F      -7.012864     -4.407254      1.200187
  C      -2.659049     -4.966296      6.558285
  C      -1.899921     -3.797724      6.628731
  C      -1.528832     -3.230263      7.853770
  C      -0.725669     -1.984091      7.934476
  O      -0.000686     -1.715716      8.891171
  C      -0.931083     -0.976610      6.813017
  O      -1.905760     -0.888442      6.094595
  Cl      0.380884      0.221641      6.689694
  C      -1.884661     -3.884630      9.047853
  C      -2.659371     -5.030501      9.000362
  C      -3.082727     -5.582370      7.771552
  C      -4.025845     -6.702769      7.760592
  O      -4.601921     -7.217037      6.837285
  F      -4.274278     -7.185475      9.031714
  H      -0.369444     -3.361591      3.286531
  H      -0.297427      0.924446      2.846938
  H      -2.678202      0.870453      2.128329
  H      -6.244219     -5.154817      6.035514
  H     -10.076363     -3.176782      5.956600
  H      -9.938673     -3.096582      3.461015
  H      -1.566345     -3.348370      5.695244
  H      -1.568393     -3.459764     10.000589
  H      -2.985454     -5.502154      9.925517
  N      -4.349408     -3.068283      4.956011
  N      -4.567580     -2.100046      5.788620
  H      -5.240742     -2.317241      6.535306
  H      -3.732367     -1.546442      6.042316
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.779853446037
  N      -2.812637     -3.757844      2.523727
  C      -2.440027     -4.612546      1.389111
  C      -2.331644     -6.047055      1.880638
  N      -3.492742     -6.355750      2.758513
  C      -4.702258     -6.713345      1.971573
  C      -5.935527     -6.484922      2.820850
  N      -5.794391     -5.193227      3.503891
  Mo     -4.000496     -4.458214      3.923581
  N      -2.989925     -5.467364      5.277803
  C      -2.366729     -6.743866      4.902189
  C      -3.167724     -7.381732      3.785448
  H      -2.336542     -7.431693      5.759190
  H      -1.319118     -6.557435      4.601307
  H      -4.114161     -7.748317      4.202320
  H      -2.630214     -8.230211      3.330228
  H      -6.828036     -6.495743      2.179400
  H      -6.070451     -7.284321      3.572557
  H      -4.738868     -6.043874      1.101230
  H      -4.635468     -7.753933      1.612440
  H      -1.471266     -4.290121      0.976516
  H      -3.185924     -4.512032      0.580326
  H      -1.422380     -6.148037      2.487655
  H      -2.275744     -6.767655      1.047488
  C      -2.198462     -2.482457      2.604073
  C      -0.868708     -2.423777      3.027539
  C      -0.188903     -1.204458      3.142248
  C       1.222882     -1.112997      3.608981
  O       1.990097     -0.245009      3.205976
  C       1.650162     -2.125688      4.665605
  O       0.918774     -2.868020      5.278147
  Cl      3.408350     -2.084220      4.988774
  C      -0.845838     -0.017028      2.778437
  C      -2.169463     -0.056220      2.372642
  C      -2.875919     -1.274042      2.289062
  C      -4.295686     -1.274256      1.903267
  O      -5.107350     -2.158544      1.946854
  F      -4.698084     -0.036432      1.439022
  C      -6.967369     -4.659531      4.090940
  C      -7.055902     -4.673598      5.487652
  C      -8.146291     -4.119911      6.167858
  C      -8.234807     -4.128595      7.647325
  O      -9.291040     -4.030346      8.264866
  C      -6.907981     -4.169640      8.409620
  O      -5.870625     -3.672003      8.039305
  Cl     -7.039646     -4.936664     10.007293
  C      -9.215173     -3.580282      5.428127
  C      -9.140464     -3.550362      4.048005
  C      -8.027535     -4.067953      3.348803
  C      -8.067009     -3.855312      1.888136
  O      -8.901800     -3.258676      1.269097
  F      -7.017962     -4.421270      1.201108
  C      -2.659060     -4.969698      6.558039
  C      -1.898173     -3.802453      6.629723
  C      -1.530455     -3.236113      7.856308
  C      -0.727506     -1.990905      7.940904
  O      -0.007515     -1.723992      8.902146
  C      -0.926445     -0.982410      6.819754
  O      -1.893655     -0.892107      6.092036
  Cl      0.389128      0.214989      6.709517
  C      -1.890476     -3.890636      9.049040
  C      -2.665486     -5.036207      8.999427
  C      -3.086134     -5.587097      7.769714
  C      -4.031006     -6.707916      7.754543
  O      -4.608147     -7.217334      6.828867
  F      -4.280636     -7.195415      9.022786
  H      -0.372459     -3.357792      3.286557
  H      -0.311208      0.929535      2.855493
  H      -2.688885      0.868688      2.128019
  H      -6.241752     -5.146293      6.036927
  H     -10.076904     -3.171561      5.955964
  H      -9.939076     -3.095231      3.461715
  H      -1.560281     -3.353461      5.697652
  H      -1.576943     -3.466249     10.002637
  H      -2.994232     -5.507769      9.923813
  N      -4.343203     -3.069124      4.952188
  N      -4.554835     -2.097886      5.784365
  H      -5.213927     -2.317838      6.543510
  H      -3.716443     -1.545925      6.031988
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.779893926071
  N      -2.810425     -3.762594      2.520658
  C      -2.440905     -4.616195      1.384390
  C      -2.331803     -6.050830      1.875753
  N      -3.490899     -6.359814      2.756399
  C      -4.703596     -6.717648      1.973552
  C      -5.934246     -6.489047      2.827125
  N      -5.792985     -5.196741      3.509220
  Mo     -3.997343     -4.461197      3.921861
  N      -2.985107     -5.470615      5.273376
  C      -2.361041     -6.747188      4.898097
  C      -3.162812     -7.386113      3.782401
  H      -2.328038     -7.432612      5.756910
  H      -1.314310     -6.559660      4.594766
  H      -4.108213     -7.754257      4.200276
  H      -2.624799     -8.233344      3.325540
  H      -6.828669     -6.501599      2.188006
  H      -6.065846     -7.288739      3.579536
  H      -4.742306     -6.050867      1.101271
  H      -4.638635     -7.759666      1.617799
  H      -1.473349     -4.293613      0.968787
  H      -3.189026     -4.515981      0.577454
  H      -1.421439     -6.150763      2.481413
  H      -2.276424     -6.771512      1.042599
  C      -2.201746     -2.483995      2.598715
  C      -0.873578     -2.419117      3.026248
  C      -0.199807     -1.196528      3.141798
  C       1.209607     -1.098246      3.614450
  O       1.972973     -0.223797      3.217693
  C       1.639108     -2.110622      4.670222
  O       0.910120     -2.859234      5.278563
  Cl      3.394464     -2.055735      5.004858
  C      -0.861069     -0.012423      2.773869
  C      -2.183019     -0.058047      2.363042
  C      -2.883542     -1.278895      2.279720
  C      -4.302016     -1.284822      1.893166
  O      -5.111951     -2.169181      1.944307
  F      -4.705992     -0.051936      1.420156
  C      -6.964225     -4.658006      4.092818
  C      -7.051269     -4.664193      5.490175
  C      -8.139062     -4.105143      6.168923
  C      -8.224565     -4.109795      7.648308
  O      -9.279705     -4.014092      8.267442
  C      -6.896265     -4.149389      8.408874
  O      -5.857617     -3.660409      8.033673
  Cl     -7.029680     -4.902267     10.013512
  C      -9.207268     -3.565925      5.427945
  C      -9.134031     -3.542244      4.047750
  C      -8.023977     -4.066247      3.349715
  C      -8.062464     -3.858777      1.888329
  O      -8.892419     -3.255607      1.267902
  F      -7.019980     -4.436904      1.202307
  C      -2.656946     -4.975233      6.556009
  C      -1.892797     -3.810338      6.631774
  C      -1.529249     -3.247368      7.861591
  C      -0.726017     -2.002794      7.952825
  O      -0.006061     -1.741591      8.915259
  C      -0.921466     -0.990359      6.834796
  O      -1.882482     -0.897929      6.099754
  Cl      0.392495      0.210960      6.742370
  C      -1.895851     -3.903373      9.051710
  C      -2.674212     -5.046041      8.997179
  C      -3.091415     -5.592764      7.764858
  C      -4.042043     -6.707940      7.743726
  O      -4.619199     -7.211197      6.814294
  F      -4.295039     -7.199128      9.008758
  H      -0.374270     -3.351382      3.289885
  H      -0.331247      0.936562      2.852423
  H      -2.705474      0.864373      2.115560
  H      -6.238205     -5.136393      6.041042
  H     -10.067329     -3.152358      5.953702
  H      -9.931768     -3.087391      3.460309
  H      -1.549223     -3.359934      5.702043
  H      -1.586070     -3.481294     10.007474
  H      -3.008807     -5.517684      9.919738
  N      -4.334088     -3.071305      4.951338
  N      -4.543816     -2.102704      5.786665
  H      -5.192473     -2.328562      6.552602
  H      -3.705503     -1.549388      6.031017
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.779927333831
  N      -2.809010     -3.764650      2.522018
  C      -2.441028     -4.616539      1.383917
  C      -2.331394     -6.051736      1.873665
  N      -3.489012     -6.361891      2.755716
  C      -4.703321     -6.719118      1.974565
  C      -5.932713     -6.491572      2.830355
  N      -5.792248     -5.199671      3.513476
  Mo     -3.996432     -4.463359      3.923060
  N      -2.982975     -5.474270      5.272265
  C      -2.357932     -6.750711      4.896452
  C      -3.158423     -7.389558      3.779705
  H      -2.324692     -7.436052      5.755510
  H      -1.311008     -6.562774      4.593743
  H      -4.102952     -7.761034      4.196483
  H      -2.618342     -8.234283      3.320752
  H      -6.827911     -6.505391      2.192756
  H      -6.061755     -7.291708      3.582436
  H      -4.743150     -6.052585      1.102222
  H      -4.639707     -7.761321      1.618873
  H      -1.474186     -4.293859      0.967128
  H      -3.190399     -4.515374      0.578372
  H      -1.420453     -6.151674      2.478437
  H      -2.276354     -6.771744      1.039983
  C      -2.203222     -2.484410      2.600013
  C      -0.875435     -2.416029      3.027697
  C      -0.204549     -1.191623      3.141603
  C       1.204896     -1.088437      3.611765
  O       1.963977     -0.211038      3.213012
  C       1.641018     -2.098345      4.666718
  O       0.916388     -2.847803      5.278543
  Cl      3.397609     -2.040126      4.992762
  C      -0.868510     -0.009661      2.771558
  C      -2.189822     -0.058760      2.360531
  C      -2.887584     -1.281318      2.278762
  C      -4.305514     -1.289907      1.891614
  O      -5.115435     -2.174504      1.945603
  F      -4.710288     -0.058945      1.413306
  C      -6.963419     -4.658202      4.094165
  C      -7.051506     -4.660859      5.491930
  C      -8.138708     -4.098678      6.169177
  C      -8.225676     -4.101538      7.648417
  O      -9.281017     -4.006693      8.266409
  C      -6.897579     -4.137065      8.410727
  O      -5.857012     -3.653233      8.033430
  Cl     -7.033934     -4.880482     10.019358
  C      -9.205705     -3.559529      5.426881
  C      -9.131598     -3.538879      4.046633
  C      -8.021966     -4.065984      3.350114
  C      -8.059038     -3.859460      1.888242
  O      -8.888978     -3.256631      1.266266
  F      -7.016380     -4.439772      1.203747
  C      -2.656037     -4.979951      6.556068
  C      -1.889398     -3.816700      6.633933
  C      -1.528625     -3.254107      7.864998
  C      -0.722241     -2.011586      7.958468
  O      -0.000607     -1.754938      8.920742
  C      -0.916366     -0.996442      6.842698
  O      -1.876532     -0.901748      6.108263
  Cl      0.397447      0.206191      6.755927
  C      -1.901113     -3.908308      9.053893
  C      -2.681577     -5.049872      8.997004
  C      -3.095445     -5.596274      7.763210
  C      -4.048369     -6.709520      7.739208
  O      -4.626506     -7.208971      6.808111
  F      -4.302205     -7.203073      9.002758
  H      -0.374634     -3.346898      3.291841
  H      -0.341080      0.940669      2.848100
  H      -2.713679      0.862317      2.110792
  H      -6.239808     -5.133707      6.043440
  H     -10.065670     -3.143394      5.951054
  H      -9.928049     -3.083910      3.457961
  H      -1.541876     -3.366618      5.705737
  H      -1.594340     -3.486134     10.010718
  H      -3.020639     -5.520211      9.918386
  N      -4.331769     -3.075339      4.953454
  N      -4.537743     -2.104610      5.787569
  H      -5.180987     -2.330480      6.557944
  H      -3.697516     -1.552327      6.027223
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.779953195220
  N      -2.807357     -3.766319      2.522697
  C      -2.441190     -4.616645      1.382761
  C      -2.331169     -6.052461      1.871144
  N      -3.487013     -6.363285      2.755144
  C      -4.703037     -6.719731      1.976058
  C      -5.930904     -6.494049      2.834786
  N      -5.791062     -5.202325      3.518713
  Mo     -3.995273     -4.464736      3.924342
  N      -2.980514     -5.477003      5.271250
  C      -2.355681     -6.753413      4.895712
  C      -3.154094     -7.392130      3.777283
  H      -2.324516     -7.438839      5.754464
  H      -1.308048     -6.566420      4.595807
  H      -4.097788     -7.767561      4.192387
  H      -2.611345     -8.234195      3.316520
  H      -6.827450     -6.509945      2.199486
  H      -6.056255     -7.294289      3.587146
  H      -4.744742     -6.051888      1.104831
  H      -4.640735     -7.761262      1.618243
  H      -1.474896     -4.294062      0.964868
  H      -3.191952     -4.514290      0.578737
  H      -1.419266     -6.152954      2.474415
  H      -2.277670     -6.772013      1.037009
  C      -2.205103     -2.484215      2.599510
  C      -0.877902     -2.411235      3.027508
  C      -0.210780     -1.184702      3.140254
  C       1.197968     -1.075419      3.611240
  O       1.952394     -0.193179      3.213655
  C       1.640311     -2.085934      4.663449
  O       0.918937     -2.838044      5.275832
  Cl      3.397851     -2.023408      4.983141
  C      -0.878067     -0.005557      2.767534
  C      -2.198459     -0.059116      2.355506
  C      -2.892753     -1.283936      2.275187
  C      -4.310047     -1.296543      1.887406
  O      -5.119028     -2.181674      1.945211
  F      -4.716739     -0.068284      1.403863
  C      -6.962580     -4.658435      4.096587
  C      -7.051173     -4.655666      5.494538
  C      -8.138284     -4.090648      6.169449
  C      -8.227324     -4.089364      7.648830
  O      -9.283319     -3.995412      8.264681
  C      -6.900893     -4.122280      8.413860
  O      -5.857075     -3.647505      8.033467
  Cl     -7.042773     -4.852360     10.028359
  C      -9.204791     -3.554027      5.425004
  C      -9.130406     -3.538755      4.044479
  C      -8.020838     -4.068845      3.350356
  C      -8.058351     -3.865818      1.887413
  O      -8.890907     -3.269455      1.262447
  F      -7.011040     -4.442702      1.206216
  C      -2.655399     -4.983917      6.556202
  C      -1.884986     -3.823771      6.637570
  C      -1.525621     -3.263868      7.870301
  C      -0.713295     -2.025065      7.967535
  O       0.011547     -1.776319      8.928927
  C      -0.904196     -1.004862      6.855331
  O      -1.861202     -0.909065      6.117228
  Cl      0.405751      0.201732      6.780687
  C      -1.904952     -3.916972      9.057344
  C      -2.689648     -5.055364      8.996984
  C      -3.100306     -5.599757      7.760952
  C      -4.054977     -6.711549      7.732698
  O      -4.633754     -7.206375      6.799485
  F      -4.309675     -7.209237      8.994452
  H      -0.375292     -3.340016      3.293624
  H      -0.353699      0.946591      2.842648
  H      -2.724250      0.860041      2.103708
  H      -6.239887     -5.127740      6.047223
  H     -10.064523     -3.135328      5.947370
  H      -9.926191     -3.085529      3.453779
  H      -1.533772     -3.373667      5.711160
  H      -1.600277     -3.496583     10.015688
  H      -3.033631     -5.525177      9.916567
  N      -4.328275     -3.076216      4.954155
  N      -4.526945     -2.100278      5.783638
  H      -5.168008     -2.320285      6.558053
  H      -3.681150     -1.553815      6.018280
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.779967246687
  N      -2.806124     -3.768047      2.523862
  C      -2.442867     -4.616561      1.381718
  C      -2.332059     -6.053082      1.867922
  N      -3.485509     -6.365127      2.754611
  C      -4.703547     -6.721111      1.978428
  C      -5.929326     -6.496478      2.840549
  N      -5.789294     -5.204017      3.523258
  Mo     -3.993325     -4.467174      3.926235
  N      -2.976830     -5.481315      5.270686
  C      -2.350908     -6.756520      4.893451
  C      -3.148818     -7.395060      3.774358
  H      -2.319370     -7.443454      5.751273
  H      -1.303060     -6.568683      4.594117
  H      -4.090924     -7.774807      4.189168
  H      -2.603759     -8.234257      3.311061
  H      -6.827867     -6.514698      2.208455
  H      -6.050620     -7.295740      3.594413
  H      -4.747800     -6.051932      1.108339
  H      -4.642387     -7.761950      1.618488
  H      -1.477269     -4.293872      0.962505
  H      -3.195382     -4.512657      0.579666
  H      -1.418674     -6.154540      2.468753
  H      -2.280895     -6.771702      1.032886
  C      -2.206680     -2.484675      2.599624
  C      -0.879989     -2.408217      3.028921
  C      -0.215571     -1.180054      3.140232
  C       1.192551     -1.065604      3.612154
  O       1.942610     -0.178493      3.216926
  C       1.640311     -2.077189      4.661284
  O       0.922204     -2.833043      5.272887
  Cl      3.398210     -2.009375      4.977101
  C      -0.885194     -0.003255      2.763780
  C      -2.205049     -0.060282      2.350444
  C      -2.897004     -1.286722      2.272738
  C      -4.314599     -1.302685      1.886346
  O      -5.123167     -2.188284      1.948858
  F      -4.723251     -0.076795      1.397309
  C      -6.961081     -4.657445      4.098556
  C      -7.051524     -4.651688      5.496331
  C      -8.138217     -4.082530      6.168581
  C      -8.229784     -4.078325      7.647947
  O      -9.286771     -3.984752      8.262069
  C      -6.904274     -4.108953      8.414439
  O      -5.859099     -3.637664      8.032160
  Cl     -7.046951     -4.833702     10.030523
  C      -9.202714     -3.545320      5.421817
  C      -9.126317     -3.533007      4.041247
  C      -8.016968     -4.067215      3.349715
  C      -8.052994     -3.865580      1.886228
  O      -8.881790     -3.266589      1.259325
  F      -7.007248     -4.448382      1.206882
  C      -2.653111     -4.989083      6.556167
  C      -1.881929     -3.829267      6.639479
  C      -1.524232     -3.269980      7.872829
  C      -0.709135     -2.032603      7.971821
  O       0.017012     -1.787272      8.933103
  C      -0.899186     -1.009795      6.861643
  O      -1.854698     -0.914868      6.121420
  Cl      0.408094      0.199653      6.791592
  C      -1.907078     -3.922779      9.058992
  C      -2.693338     -5.060236      8.996906
  C      -3.101421     -5.604262      7.759811
  C      -4.056835     -6.714958      7.729511
  O      -4.633670     -7.210139      6.795092
  F      -4.315602     -7.210828      8.991329
  H      -0.376229     -3.335635      3.297955
  H      -0.362836      0.950185      2.836682
  H      -2.732277      0.857398      2.095982
  H      -6.241883     -5.124871      6.050464
  H     -10.062243     -3.123502      5.942405
  H      -9.920246     -3.079022      3.448437
  H      -1.529534     -3.378401      5.713756
  H      -1.604095     -3.502917     10.018086
  H      -3.040123     -5.529786      9.915522
  N      -4.326650     -3.080770      4.958462
  N      -4.526633     -2.105650      5.789038
  H      -5.163017     -2.330374      6.566035
  H      -3.681879     -1.556355      6.019227
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.779978282082
  N      -2.805106     -3.768987      2.524131
  C      -2.444130     -4.616336      1.380540
  C      -2.332819     -6.053293      1.865577
  N      -3.484634     -6.365828      2.754254
  C      -4.704236     -6.721356      1.980523
  C      -5.928225     -6.497491      2.845446
  N      -5.788121     -5.203754      3.526337
  Mo     -3.991875     -4.468014      3.927343
  N      -2.974592     -5.483519      5.270447
  C      -2.348176     -6.757833      4.892345
  C      -3.145655     -7.396264      3.772695
  H      -2.316755     -7.445911      5.749500
  H      -1.300068     -6.569443      4.593528
  H      -4.086659     -7.779005      4.187321
  H      -2.598900     -8.233662      3.308040
  H      -6.828572     -6.518013      2.215975
  H      -6.046032     -7.295645      3.601140
  H      -4.750715     -6.050689      1.111651
  H      -4.643788     -7.761468      1.618538
  H      -1.478911     -4.293391      0.960457
  H      -3.197885     -4.511584      0.579716
  H      -1.418274     -6.155407      2.464598
  H      -2.283625     -6.771463      1.030012
  C      -2.207867     -2.484528      2.598410
  C      -0.881984     -2.405061      3.030165
  C      -0.219971     -1.175508      3.141788
  C       1.187287     -1.056648      3.615699
  O       1.933162     -0.163879      3.225511
  C       1.640340     -2.071637      4.659490
  O       0.925962     -2.833261      5.268357
  Cl      3.398310     -1.998353      4.973034
  C      -0.891322     -0.000515      2.762835
  C      -2.210429     -0.060515      2.346596
  C      -2.900193     -1.288447      2.269085
  C      -4.318031     -1.307788      1.882582
  O      -5.125614     -2.193997      1.948656
  F      -4.728740     -0.083906      1.390314
  C      -6.960240     -4.656018      4.100276
  C      -7.051093     -4.646926      5.497757
  C      -8.138228     -4.076452      6.168065
  C      -8.231458     -4.070164      7.647597
  O      -9.289537     -3.976998      8.260051
  C      -6.907035     -4.100892      8.415119
  O      -5.860113     -3.634312      8.031186
  Cl     -7.052309     -4.818449     10.034070
  C      -9.202313     -3.540871      5.419514
  C      -9.125318     -3.531992      4.038890
  C      -8.015771     -4.068226      3.349140
  C      -8.052173     -3.870652      1.885233
  O      -8.881393     -3.275327      1.256197
  F      -7.004864     -4.453105      1.207790
  C      -2.652087     -4.992219      6.556345
  C      -1.878986     -3.833893      6.641322
  C      -1.521945     -3.275856      7.875193
  C      -0.703332     -2.040680      7.975903
  O       0.023564     -1.798964      8.937901
  C      -0.890804     -1.015629      6.867397
  O      -1.844465     -0.920638      6.124425
  Cl      0.415610      0.194615      6.802603
  C      -1.908247     -3.928259      9.060581
  C      -2.696866     -5.064019      8.997024
  C      -3.103457     -5.607158      7.759130
  C      -4.059761     -6.717164      7.726556
  O      -4.633910     -7.213022      6.790892
  F      -4.324127     -7.210869      8.988294
  H      -0.377318     -3.331207      3.301086
  H      -0.370600      0.954021      2.835506
  H      -2.738900      0.855899      2.090297
  H      -6.241547     -5.119049      6.053158
  H     -10.062015     -3.117878      5.938921
  H      -9.919101     -3.079460      3.444545
  H      -1.525065     -3.383276      5.716095
  H      -1.605829     -3.509500     10.020278
  H      -3.046116     -5.533294      9.914894
  N      -4.323757     -3.079990      4.958892
  N      -4.520909     -2.102911      5.787733
  H      -5.157134     -2.325279      6.565725
  H      -3.673949     -1.556262      6.016152
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.779987594752
  N      -2.804300     -3.769557      2.524676
  C      -2.445325     -4.615830      1.379767
  C      -2.333257     -6.053170      1.863579
  N      -3.483606     -6.366532      2.753880
  C      -4.704631     -6.721463      1.982394
  C      -5.926793     -6.498114      2.849997
  N      -5.786391     -5.203040      3.528778
  Mo     -3.989866     -4.469112      3.928802
  N      -2.971670     -5.486390      5.270381
  C      -2.345140     -6.759924      4.891165
  C      -3.142637     -7.397679      3.770931
  H      -2.313922     -7.449038      5.747487
  H      -1.297071     -6.571137      4.592493
  H      -4.082631     -7.782750      4.185647
  H      -2.594781     -8.233665      3.304944
  H      -6.828876     -6.520441      2.223164
  H      -6.041485     -7.295035      3.607389
  H      -4.753270     -6.049352      1.114742
  H      -4.644660     -7.760961      1.618679
  H      -1.480489     -4.292388      0.959031
  H      -3.200003     -4.510492      0.579863
  H      -1.417728     -6.155777      2.461007
  H      -2.285581     -6.770705      1.027371
  C      -2.209063     -2.484185      2.597239
  C      -0.883919     -2.402391      3.030182
  C      -0.223782     -1.171782      3.141602
  C       1.182683     -1.050005      3.617674
  O       1.926018     -0.152848      3.232436
  C       1.638716     -2.068245      4.657445
  O       0.926599     -2.833829      5.264168
  Cl      3.396852     -1.992203      4.970025
  C      -0.896549      0.001892      2.760837
  C      -2.215201     -0.060506      2.343138
  C      -2.903048     -1.289588      2.266352
  C      -4.321468     -1.312011      1.880784
  O      -5.128069     -2.199022      1.950192
  F      -4.734074     -0.089959      1.385312
  C      -6.958732     -4.654116      4.101725
  C      -7.050314     -4.642772      5.498950
  C      -8.137814     -4.070754      6.167472
  C      -8.232810     -4.063302      7.647035
  O      -9.291999     -3.968945      8.257850
  C      -6.909215     -4.095402      8.415304
  O      -5.861133     -3.631605      8.030759
  Cl     -7.056394     -4.809250     10.035572
  C      -9.200976     -3.535432      5.417221
  C      -9.123161     -3.529072      4.036675
  C      -8.013558     -4.067555      3.348403
  C      -8.049924     -3.874055      1.884210
  O      -8.877935     -3.279175      1.253776
  F      -7.003467     -4.459403      1.207805
  C      -2.650029     -4.995747      6.556532
  C      -1.875823     -3.838010      6.642474
  C      -1.520240     -3.280011      7.876648
  C      -0.700215     -2.045809      7.978529
  O       0.027002     -1.806204      8.941018
  C      -0.886139     -1.019518      6.871292
  O      -1.837908     -0.924986      6.125072
  Cl      0.419376      0.191405      6.810699
  C      -1.909329     -3.931838      9.061609
  C      -2.699468     -5.066501      8.997163
  C      -3.104441     -5.609788      7.758912
  C      -4.061900     -6.718817      7.724304
  O      -4.630834     -7.217600      6.787150
  F      -4.335291     -7.207411      8.986311
  H      -0.378503     -3.327759      3.302537
  H      -0.377057      0.957187      2.833221
  H      -2.744923      0.854850      2.085650
  H      -6.241190     -5.114341      6.055672
  H     -10.060784     -3.111224      5.935577
  H      -9.916565     -3.077159      3.441091
  H      -1.520577     -3.387905      5.717347
  H      -1.607877     -3.513179     10.021646
  H      -3.051089     -5.534831      9.914658
  N      -4.320449     -3.081148      4.960805
  N      -4.517035     -2.104563      5.790721
  H      -5.152574     -2.327825      6.568994
  H      -3.670032     -1.557920      6.018429
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.779997365647
  N      -2.804232     -3.769747      2.524987
  C      -2.446805     -4.615265      1.379030
  C      -2.333625     -6.052875      1.861971
  N      -3.482481     -6.367325      2.753877
  C      -4.704939     -6.722050      1.984674
  C      -5.925198     -6.499022      2.855015
  N      -5.784440     -5.202197      3.531047
  Mo     -3.987705     -4.470125      3.930654
  N      -2.968326     -5.489373      5.270627
  C      -2.341472     -6.762170      4.890139
  C      -3.139304     -7.399178      3.769519
  H      -2.310186     -7.452295      5.745780
  H      -1.293507     -6.572761      4.591103
  H      -4.078214     -7.786312      4.184706
  H      -2.590653     -8.233895      3.302150
  H      -6.829056     -6.523315      2.230798
  H      -6.036784     -7.294448      3.614426
  H      -4.755928     -6.048768      1.118073
  H      -4.645220     -7.761096      1.619732
  H      -1.482391     -4.291118      0.957615
  H      -3.202283     -4.509847      0.579800
  H      -1.417144     -6.155539      2.457971
  H      -2.287111     -6.769854      1.025188
  C      -2.210911     -2.483355      2.595758
  C      -0.886232     -2.399069      3.029483
  C      -0.228308     -1.167235      3.140969
  C       1.177605     -1.042343      3.617524
  O       1.917445     -0.140302      3.237332
  C       1.638687     -2.064078      4.651892
  O       0.930663     -2.834411      5.257194
  Cl      3.397302     -1.984565      4.960898
  C      -0.902942      0.005167      2.759446
  C      -2.221239     -0.059765      2.340490
  C      -2.906762     -1.290081      2.263859
  C      -4.325738     -1.315797      1.879173
  O      -5.130719     -2.204006      1.951602
  F      -4.740652     -0.095630      1.381154
  C      -6.956881     -4.651826      4.102669
  C      -7.049446     -4.638001      5.499686
  C      -8.137608     -4.064764      6.166164
  C      -8.234854     -4.056016      7.645702
  O      -9.295306     -3.958369      8.254217
  C      -6.912714     -4.091076      8.415823
  O      -5.862979     -3.630358      8.032173
  Cl     -7.064214     -4.801611     10.037199
  C      -9.199549     -3.529727      5.413785
  C      -9.120581     -3.526014      4.033424
  C      -8.010794     -4.066696      3.346906
  C      -8.046377     -3.878006      1.882530
  O      -8.874219     -3.284893      1.250277
  F      -7.000255     -4.465538      1.207667
  C      -2.647734     -4.999732      6.557361
  C      -1.871631     -3.843202      6.644379
  C      -1.517817     -3.285295      7.879018
  C      -0.696674     -2.051975      7.982095
  O       0.030467     -1.814141      8.945418
  C      -0.880834     -1.024986      6.875710
  O      -1.831957     -0.929842      6.128381
  Cl      0.425335      0.185091      6.817340
  C      -1.910440     -3.936204      9.063480
  C      -2.702782     -5.069219      8.997914
  C      -3.106184     -5.612391      7.759273
  C      -4.065648     -6.719690      7.722415
  O      -4.626724     -7.223581      6.783288
  F      -4.352688     -7.199094      8.984983
  H      -0.379548     -3.323590      3.302229
  H      -0.384851      0.961234      2.831974
  H      -2.752639      0.854468      2.082322
  H      -6.240978     -5.108571      6.058177
  H     -10.059533     -3.104401      5.930826
  H      -9.913292     -3.074801      3.436492
  H      -1.514301     -3.394060      5.719391
  H      -1.609902     -3.517802     10.023863
  H      -3.057335     -5.536360      9.915041
  N      -4.316422     -3.082042      4.963396
  N      -4.511162     -2.106432      5.795047
  H      -5.146488     -2.330014      6.573345
  H      -3.663401     -1.561151      6.023336
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.780009390477
  N      -2.804027     -3.769783      2.525895
  C      -2.448140     -4.614197      1.378577
  C      -2.333760     -6.052204      1.860144
  N      -3.480793     -6.368178      2.753849
  C      -4.704964     -6.722530      1.987168
  C      -5.922916     -6.500139      2.860891
  N      -5.781722     -5.201706      3.534274
  Mo     -3.984604     -4.471451      3.933468
  N      -2.963731     -5.493456      5.270925
  C      -2.336594     -6.765564      4.888594
  C      -3.134968     -7.401264      3.767414
  H      -2.305344     -7.456724      5.743466
  H      -1.288859     -6.575452      4.589111
  H      -4.072671     -7.790539      4.183193
  H      -2.585737     -8.234477      3.298070
  H      -6.828751     -6.526485      2.239727
  H      -6.030918     -7.294145      3.622141
  H      -4.758674     -6.047967      1.121775
  H      -4.645576     -7.761151      1.621022
  H      -1.484202     -4.289350      0.956452
  H      -3.204375     -4.508411      0.580047
  H      -1.416239     -6.155086      2.454527
  H      -2.288438     -6.768230      1.022476
  C      -2.213461     -2.481993      2.594540
  C      -0.889015     -2.394429      3.027565
  C      -0.234224     -1.160900      3.138540
  C       1.171331     -1.032459      3.614477
  O       1.907404     -0.125451      3.238743
  C       1.638473     -2.057594      4.643299
  O       0.935144     -2.831893      5.248699
  Cl      3.398261     -1.975337      4.945918
  C      -0.911936      0.009887      2.757003
  C      -2.230000     -0.058446      2.338048
  C      -2.912110     -1.290493      2.262004
  C      -4.331534     -1.320699      1.878512
  O      -5.133976     -2.211012      1.954159
  F      -4.749631     -0.103033      1.377420
  C      -6.954253     -4.649210      4.103868
  C      -7.048308     -4.631853      5.500802
  C      -8.137498     -4.057107      6.164496
  C      -8.238314     -4.045880      7.643810
  O      -9.300426     -3.942293      8.248796
  C      -6.918678     -4.085296      8.417650
  O      -5.866020     -3.630371      8.035735
  Cl     -7.078576     -4.789556     10.041243
  C      -9.198070     -3.523115      5.409160
  C      -9.117749     -3.523308      4.029063
  C      -8.007404     -4.066317      3.345039
  C      -8.042570     -3.884589      1.880063
  O      -8.871820     -3.295701      1.245464
  F      -6.995581     -4.472799      1.207328
  C      -2.644006     -5.005269      6.558510
  C      -1.864657     -3.850794      6.647182
  C      -1.513538     -3.293058      7.882735
  C      -0.690645     -2.061184      7.987939
  O       0.036732     -1.826574      8.951960
  C      -0.872438     -1.032508      6.883306
  O      -1.822194     -0.935759      6.134041
  Cl      0.433911      0.177146      6.829812
  C      -1.911924     -3.942120      9.066313
  C      -2.707873     -5.072435      8.998857
  C      -3.108775     -5.615510      7.759412
  C      -4.071858     -6.719634      7.719177
  O      -4.620960     -7.230846      6.777040
  F      -4.379833     -7.185086      8.982069
  H      -0.380135     -3.317882      3.300215
  H      -0.396015      0.967041      2.829492
  H      -2.764004      0.854267      2.079530
  H      -6.240725     -5.100756      6.061685
  H     -10.058743     -3.096754      5.924271
  H      -9.910195     -3.074005      3.430214
  H      -1.503686     -3.403227      5.722750
  H      -1.613132     -3.523819     10.027334
  H      -3.067256     -5.537326      9.915274
  N      -4.309824     -3.083952      4.967491
  N      -4.501184     -2.108735      5.800701
  H      -5.138094     -2.330216      6.578077
  H      -3.652149     -1.565990      6.030338
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.780020860327
  N      -2.805025     -3.769951      2.526418
  C      -2.451000     -4.613415      1.377699
  C      -2.334224     -6.051678      1.858271
  N      -3.478604     -6.369874      2.754666
  C      -4.704685     -6.724990      1.991122
  C      -5.920128     -6.502650      2.868376
  N      -5.778555     -5.202230      3.538305
  Mo     -3.980913     -4.473453      3.936905
  N      -2.957623     -5.497937      5.271264
  C      -2.329659     -6.769116      4.886953
  C      -3.128813     -7.404088      3.765855
  H      -2.297570     -7.460622      5.741361
  H      -1.282564     -6.577697      4.586538
  H      -4.064968     -7.795669      4.182837
  H      -2.579096     -8.235558      3.294036
  H      -6.828041     -6.531649      2.250432
  H      -6.024268     -7.294866      3.631899
  H      -4.761252     -6.050525      1.125930
  H      -4.645677     -7.763771      1.625425
  H      -1.488135     -4.287609      0.953763
  H      -3.208840     -4.507845      0.580584
  H      -1.415221     -6.153887      2.450526
  H      -2.289972     -6.766963      1.019896
  C      -2.217573     -2.480452      2.593241
  C      -0.892857     -2.388977      3.024150
  C      -0.241930     -1.153358      3.135038
  C       1.163606     -1.020785      3.608691
  O       1.894819     -0.108405      3.236768
  C       1.638884     -2.049186      4.630944
  O       0.941717     -2.828703      5.236399
  Cl      3.399893     -1.962117      4.925705
  C      -0.923857      0.015553      2.755192
  C      -2.241830     -0.056761      2.337128
  C      -2.919839     -1.290939      2.261086
  C      -4.339448     -1.325857      1.878695
  O      -5.138813     -2.218616      1.957501
  F      -4.761310     -0.110978      1.374758
  C      -6.951254     -4.646430      4.104294
  C      -7.048097     -4.624864      5.501170
  C      -8.138173     -4.047394      6.161163
  C      -8.243196     -4.032098      7.640116
  O      -9.306740     -3.920045      8.241207
  C      -6.926691     -4.076683      8.419247
  O      -5.870588     -3.627241      8.040652
  Cl     -7.096952     -4.776104     10.043966
  C      -9.196095     -3.513600      5.401871
  C      -9.113116     -3.517973      4.022091
  C      -8.002406     -4.064652      3.341721
  C      -8.035309     -3.889220      1.875977
  O      -8.864032     -3.302166      1.238468
  F      -6.988939     -4.481671      1.206324
  C      -2.638986     -5.011716      6.560093
  C      -1.855884     -3.859961      6.650979
  C      -1.508008     -3.302767      7.887745
  C      -0.683476     -2.072295      7.995262
  O       0.043856     -1.840565      8.959973
  C      -0.863578     -1.041889      6.892093
  O      -1.813019     -0.943189      6.142867
  Cl      0.443158      0.167417      6.842101
  C      -1.913209     -3.949643      9.070148
  C      -2.713396     -5.076668      9.000143
  C      -3.111092     -5.619341      7.759445
  C      -4.077781     -6.720310      7.715396
  O      -4.611462     -7.241355      6.769911
  F      -4.411183     -7.168266      8.978179
  H      -0.380858     -3.310931      3.295247
  H      -0.410821      0.974163      2.828057
  H      -2.779084      0.854208      2.079294
  H      -6.242049     -5.092295      6.065376
  H     -10.056908     -3.084564      5.914041
  H      -9.903514     -3.069309      3.420588
  H      -1.490680     -3.413701      5.727552
  H      -1.616679     -3.531727     10.032044
  H      -3.078253     -5.539384      9.915518
  N      -4.302926     -3.087520      4.973913
  N      -4.490955     -2.115194      5.811176
  H      -5.127030     -2.338279      6.588841
  H      -3.640970     -1.573878      6.041764
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.780030703376
  N      -2.805286     -3.770052      2.527807
  C      -2.452461     -4.612283      1.377849
  C      -2.334646     -6.050850      1.857015
  N      -3.477300     -6.370404      2.755068
  C      -4.704475     -6.725859      1.993134
  C      -5.918552     -6.503969      2.872416
  N      -5.776846     -5.203402      3.541696
  Mo     -3.978376     -4.474686      3.939684
  N      -2.954006     -5.500792      5.271430
  C      -2.324890     -6.771207      4.885008
  C      -3.124895     -7.405642      3.764314
  H      -2.291261     -7.463004      5.739239
  H      -1.278387     -6.578104      4.583451
  H      -4.060116     -7.798327      4.182285
  H      -2.575314     -8.235955      3.290432
  H      -6.827408     -6.534110      2.256037
  H      -6.020714     -7.296015      3.636264
  H      -4.762397     -6.051770      1.127807
  H      -4.645775     -7.764907      1.628055
  H      -1.490250     -4.286188      0.952750
  H      -3.211391     -4.506007      0.581879
  H      -1.414693     -6.153181      2.447780
  H      -2.291220     -6.765267      1.017891
  C      -2.220285     -2.479377      2.594050
  C      -0.894968     -2.385104      3.022671
  C      -0.247199     -1.147792      3.133275
  C       1.158844     -1.012201      3.603775
  O       1.886391     -0.096620      3.232494
  C       1.640653     -2.042041      4.621800
  O       0.948178     -2.824910      5.228072
  Cl      3.402749     -1.950870      4.909602
  C      -0.932930      0.019731      2.755218
  C      -2.251017     -0.055585      2.338503
  C      -2.925690     -1.291488      2.262697
  C      -4.344881     -1.330063      1.880349
  O      -5.141600     -2.225341      1.959838
  F      -4.769633     -0.117076      1.374631
  C      -6.949757     -4.645400      4.104749
  C      -7.048657     -4.619789      5.501648
  C      -8.139950     -4.041188      6.158773
  C      -8.248873     -4.021343      7.637252
  O      -9.313679     -3.902656      8.234841
  C      -6.935492     -4.069282      8.421860
  O      -5.875518     -3.627509      8.045571
  Cl     -7.116973     -4.759636     10.049528
  C      -9.197119     -3.510076      5.396469
  C      -9.112503     -3.518511      4.016885
  C      -8.000570     -4.066262      3.339612
  C      -8.033020     -3.896363      1.872949
  O      -8.864424     -3.315537      1.232942
  F      -6.983288     -4.485980      1.206206
  C      -2.634909     -5.016309      6.561025
  C      -1.848066     -3.867077      6.653596
  C      -1.501622     -3.311078      7.891431
  C      -0.674216     -2.082666      8.001366
  O       0.053389     -1.854460      8.966476
  C      -0.852242     -1.049699      6.900070
  O      -1.800420     -0.948449      6.149884
  Cl      0.454904      0.159582      6.854886
  C      -1.912283     -3.956287      9.072781
  C      -2.716912     -5.080025      9.000730
  C      -3.112867     -5.621622      7.758939
  C      -4.083522     -6.718854      7.712501
  O      -4.605255     -7.247961      6.764823
  F      -4.437567     -7.151545      8.974984
  H      -0.380048     -3.306024      3.292621
  H      -0.422455      0.979591      2.828059
  H      -2.790935      0.854122      2.081251
  H      -6.243270     -5.084963      6.068192
  H     -10.059277     -3.080469      5.906207
  H      -9.902913     -3.072767      3.413052
  H      -1.479506     -3.421419      5.731187
  H      -1.616999     -3.539199     10.035444
  H      -3.086189     -5.540984      9.915147
  N      -4.296433     -3.089264      4.977995
  N      -4.480016     -2.115621      5.814835
  H      -5.120037     -2.333191      6.590599
  H      -3.628210     -1.577835      6.046738
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.780038315804
  N      -2.806766     -3.770258      2.527757
  C      -2.455063     -4.612146      1.377262
  C      -2.335480     -6.050598      1.856370
  N      -3.476717     -6.371115      2.755983
  C      -4.704251     -6.728203      1.995114
  C      -5.918000     -6.505798      2.874800
  N      -5.776447     -5.205112      3.543560
  Mo     -3.977361     -4.475611      3.940777
  N      -2.951865     -5.501164      5.271203
  C      -2.321427     -6.770859      4.884053
  C      -3.122114     -7.406261      3.764634
  H      -2.285604     -7.461812      5.738666
  H      -1.275734     -6.576127      4.581293
  H      -4.056700     -7.799228      4.183805
  H      -2.572803     -8.236134      3.289718
  H      -6.827071     -6.536723      2.258668
  H      -6.019651     -7.297863      3.638860
  H      -4.762441     -6.056236      1.128191
  H      -4.645538     -7.768106      1.632435
  H      -1.493911     -4.285613      0.950244
  H      -3.215676     -4.506249      0.582871
  H      -1.414647     -6.151967      2.445947
  H      -2.292298     -6.765124      1.017329
  C      -2.222377     -2.479281      2.594651
  C      -0.896268     -2.384403      3.021063
  C      -0.249404     -1.146606      3.132403
  C       1.157387     -1.010468      3.600625
  O       1.883848     -0.094664      3.227588
  C       1.641366     -2.039953      4.617897
  O       0.950215     -2.823982      5.224283
  Cl      3.403683     -1.946513      4.903943
  C      -0.936887      0.020720      2.757097
  C      -2.255398     -0.055249      2.342057
  C      -2.929224     -1.291778      2.265373
  C      -4.348031     -1.330827      1.882979
  O      -5.143927     -2.226949      1.961602
  F      -4.773926     -0.117881      1.378636
  C      -6.949702     -4.645528      4.104039
  C      -7.050566     -4.617999      5.500913
  C      -8.142017     -4.037800      6.156290
  C      -8.252403     -4.014562      7.634510
  O      -9.317205     -3.892050      8.231153
  C      -6.940325     -4.064051      8.421973
  O      -5.878721     -3.624170      8.047685
  Cl     -7.126238     -4.753974     10.049056
  C      -9.198057     -3.507083      5.392205
  C      -9.111701     -3.516987      4.012625
  C      -7.999389     -4.066109      3.337474
  C      -8.029872     -3.896172      1.870312
  O      -8.858959     -3.313515      1.229062
  F      -6.981159     -4.489309      1.205205
  C      -2.632364     -5.017318      6.561093
  C      -1.844509     -3.869167      6.654412
  C      -1.498494     -3.313797      7.892640
  C      -0.670310     -2.085979      8.003108
  O       0.057315     -1.858096      8.967964
  C      -0.849223     -1.052008      6.902134
  O      -1.797845     -0.950237      6.153003
  Cl      0.457607      0.158014      6.857503
  C      -1.910882     -3.958304      9.073589
  C      -2.716899     -5.080962      9.000704
  C      -3.111888     -5.622231      7.758250
  C      -4.082382     -6.719821      7.711212
  O      -4.598291     -7.252821      6.762861
  F      -4.443534     -7.148040      8.973462
  H      -0.379932     -3.304906      3.288943
  H      -0.427426      0.981162      2.830503
  H      -2.796221      0.854323      2.086594
  H      -6.245850     -5.082778      6.068989
  H     -10.060375     -3.075846      5.900136
  H      -9.900801     -3.071171      3.407175
  H      -1.474902     -3.423378      5.732794
  H      -1.616291     -3.541615     10.036658
  H      -3.087294     -5.541766      9.914618
  N      -4.294757     -3.091340      4.981147
  N      -4.477830     -2.119980      5.820365
  H      -5.117305     -2.339725      6.596241
  H      -3.626238     -1.581484      6.052035
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.780042321388
  N      -2.807066     -3.770467      2.528337
  C      -2.456006     -4.611888      1.377491
  C      -2.335954     -6.050310      1.856296
  N      -3.476949     -6.370841      2.756203
  C      -4.704174     -6.728513      1.995138
  C      -5.918414     -6.506105      2.874119
  N      -5.777241     -5.206194      3.543971
  Mo     -3.977700     -4.475817      3.940868
  N      -2.952453     -5.500465      5.271080
  C      -2.321028     -6.769617      4.883515
  C      -3.121951     -7.405757      3.764897
  H      -2.283524     -7.460280      5.738265
  H      -1.275785     -6.573695      4.580042
  H      -4.056437     -7.798538      4.184483
  H      -2.572818     -8.235628      3.289783
  H      -6.827003     -6.536664      2.257275
  H      -6.020726     -7.298975      3.637326
  H      -4.761779     -6.057565      1.127376
  H      -4.645266     -7.768772      1.633402
  H      -1.495353     -4.285157      0.949662
  H      -3.217512     -4.505852      0.584048
  H      -1.414864     -6.151548      2.445456
  H      -2.292927     -6.764920      1.017337
  C      -2.222457     -2.479721      2.596289
  C      -0.895956     -2.385292      3.021895
  C      -0.248941     -1.147606      3.133684
  C       1.158400     -1.011672      3.600917
  O       1.884523     -0.096127      3.226540
  C       1.642630     -2.040832      4.618105
  O       0.951447     -2.825885      5.223402
  Cl      3.404584     -1.945677      4.905505
  C      -0.936752      0.019955      2.759717
  C      -2.255584     -0.055630      2.345513
  C      -2.929662     -1.292110      2.268357
  C      -4.348187     -1.330600      1.885676
  O      -5.144158     -2.226926      1.962331
  F      -4.774204     -0.116809      1.383278
  C      -6.950829     -4.646671      4.103625
  C      -7.052222     -4.618260      5.500418
  C      -8.143935     -4.038126      6.155387
  C      -8.254626     -4.013298      7.633546
  O      -9.319416     -3.890688      8.230156
  C      -6.942787     -4.062296      8.421747
  O      -5.880338     -3.623602      8.047644
  Cl     -7.129795     -4.750916     10.049106
  C      -9.200184     -3.508603      5.390979
  C      -9.113302     -3.519026      4.011336
  C      -8.000571     -4.067867      3.336827
  C      -8.030464     -3.896794      1.869624
  O      -8.858885     -3.313953      1.227919
  F      -6.980800     -4.489245      1.205168
  C      -2.631935     -5.016659      6.560694
  C      -1.844056     -3.868531      6.653667
  C      -1.496770     -3.313645      7.891693
  C      -0.667873     -2.086135      8.001901
  O       0.059789     -1.857892      8.966539
  C      -0.847307     -1.051945      6.900782
  O      -1.795851     -0.950445      6.151709
  Cl      0.459486      0.158419      6.855727
  C      -1.908416     -3.958420      9.072806
  C      -2.714962     -5.080805      9.000334
  C      -3.110755     -5.621685      7.757995
  C      -4.080831     -6.719475      7.712007
  O      -4.596245     -7.254043      6.764185
  F      -4.442092     -7.146082      8.974837
  H      -0.379277     -3.305894      3.288967
  H      -0.427398      0.980484      2.833215
  H      -2.796334      0.854244      2.091022
  H      -6.247241     -5.082486      6.068715
  H     -10.062730     -3.077143      5.898307
  H      -9.902060     -3.073522      3.405353
  H      -1.475309     -3.421833      5.731968
  H      -1.613167     -3.542199     10.035814
  H      -3.084729     -5.541956      9.914318
  N      -4.295145     -3.091200      4.981150
  N      -4.477879     -2.119294      5.819730
  H      -5.119139     -2.337537      6.594604
  H      -3.626119     -1.581203      6.051272
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.780044638043
  N      -2.807402     -3.770568      2.528435
  C      -2.457477     -4.611477      1.376957
  C      -2.336441     -6.049917      1.855412
  N      -3.476769     -6.370743      2.756129
  C      -4.704225     -6.729066      1.995755
  C      -5.918237     -6.506875      2.875156
  N      -5.777391     -5.206730      3.544695
  Mo     -3.977618     -4.476083      3.941057
  N      -2.951972     -5.500310      5.270715
  C      -2.319619     -6.768781      4.882749
  C      -3.120765     -7.405496      3.764671
  H      -2.280763     -7.459473      5.737428
  H      -1.274743     -6.571801      4.578613
  H      -4.054810     -7.798849      4.184743
  H      -2.571413     -8.235021      3.289180
  H      -6.827111     -6.538007      2.258641
  H      -6.019892     -7.299792      3.638572
  H      -4.762376     -6.058571      1.127652
  H      -4.645047     -7.769411      1.634302
  H      -1.497494     -4.284163      0.948065
  H      -3.220134     -4.505606      0.584608
  H      -1.414811     -6.150887      2.443775
  H      -2.293928     -6.764579      1.016468
  C      -2.222801     -2.479939      2.596796
  C      -0.896193     -2.385758      3.022210
  C      -0.249060     -1.148173      3.134631
  C       1.158555     -1.012243      3.601664
  O       1.884290     -0.096316      3.227299
  C       1.643065     -2.041755      4.618221
  O       0.951984     -2.827496      5.222857
  Cl      3.404967     -1.946212      4.905758
  C      -0.937012      0.019563      2.761489
  C      -2.256125     -0.055809      2.347678
  C      -2.930401     -1.292281      2.270071
  C      -4.349122     -1.330672      1.888111
  O      -5.145047     -2.227147      1.963864
  F      -4.775711     -0.116219      1.387704
  C      -6.951282     -4.647118      4.103596
  C      -7.052930     -4.617470      5.500279
  C      -8.144842     -4.037029      6.154584
  C      -8.255760     -4.010780      7.632759
  O      -9.320716     -3.887882      8.229049
  C      -6.944180     -4.059866      8.421315
  O      -5.881050     -3.622593      8.047330
  Cl     -7.131854     -4.747453     10.048842
  C      -9.201374     -3.508701      5.389584
  C      -9.114181     -3.520157      4.009912
  C      -8.000988     -4.069103      3.336054
  C      -8.030128     -3.897676      1.868908
  O      -8.857055     -3.313706      1.226645
  F      -6.980942     -4.491643      1.205008
  C      -2.631320     -5.016484      6.560235
  C      -1.843232     -3.868581      6.653244
  C      -1.495816     -3.313626      7.891165
  C      -0.666399     -2.086454      8.001278
  O       0.061208     -1.858108      8.965948
  C      -0.845890     -1.052177      6.900113
  O      -1.794520     -0.950842      6.151026
  Cl      0.461098      0.157945      6.854972
  C      -1.907869     -3.958079      9.072306
  C      -2.714890     -5.080173      8.999900
  C      -3.110483     -5.621300      7.757573
  C      -4.079993     -6.719598      7.711376
  O      -4.593573     -7.255764      6.763553
  F      -4.443532     -7.144557      8.974243
  H      -0.379409     -3.306488      3.288691
  H      -0.427609      0.980135      2.835227
  H      -2.796859      0.854301      2.094030
  H      -6.247924     -5.081184      6.069045
  H     -10.064425     -3.077223      5.896348
  H      -9.903216     -3.075410      3.403276
  H      -1.474318     -3.422091      5.731610
  H      -1.612654     -3.541901     10.035353
  H      -3.084909     -5.541093      9.913874
  N      -4.294880     -3.091585      4.981766
  N      -4.477295     -2.120050      5.820788
  H      -5.119397     -2.338057      6.595076
  H      -3.625304     -1.582443      6.052361
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.780046829473
  N      -2.807835     -3.770548      2.528828
  C      -2.458957     -4.610826      1.376656
  C      -2.336683     -6.049303      1.854645
  N      -3.476308     -6.370650      2.756075
  C      -4.704003     -6.729497      1.996433
  C      -5.917664     -6.507953      2.876458
  N      -5.777390     -5.207517      3.545631
  Mo     -3.977525     -4.476573      3.941515
  N      -2.951381     -5.500488      5.270552
  C      -2.318108     -6.768205      4.882154
  C      -3.119237     -7.405331      3.764320
  H      -2.278164     -7.459090      5.736610
  H      -1.273570     -6.570213      4.577523
  H      -4.052751     -7.799609      4.184677
  H      -2.569383     -8.234324      3.288445
  H      -6.826879     -6.539779      2.260510
  H      -6.018294     -7.300823      3.640065
  H      -4.763051     -6.058907      1.128464
  H      -4.644334     -7.769712      1.634655
  H      -1.499741     -4.282610      0.946781
  H      -3.222716     -4.505319      0.585365
  H      -1.414552     -6.149939      2.442257
  H      -2.294603     -6.763930      1.015654
  C      -2.223399     -2.479930      2.597486
  C      -0.896686     -2.385827      3.022335
  C      -0.249620     -1.148274      3.135119
  C       1.158291     -1.012128      3.601579
  O       1.883157     -0.095243      3.227887
  C       1.643826     -2.042630      4.616474
  O       0.953418     -2.829645      5.220299
  Cl      3.405723     -1.946499      4.903586
  C      -0.937933      0.019573      2.763098
  C      -2.257389     -0.055731      2.350163
  C      -2.931596     -1.292199      2.272177
  C      -4.350711     -1.330650      1.891389
  O      -5.146399     -2.227382      1.965902
  F      -4.778195     -0.115219      1.393915
  C      -6.951625     -4.647811      4.103667
  C      -7.053567     -4.616503      5.500232
  C      -8.145909     -4.035855      6.153633
  C      -8.257424     -4.008289      7.631840
  O      -9.322807     -3.884850      8.227389
  C      -6.946227     -4.057422      8.420865
  O      -5.882191     -3.621573      8.047193
  Cl     -7.135018     -4.743549     10.048862
  C      -9.202276     -3.508617      5.387789
  C      -9.114556     -3.521425      4.008171
  C      -8.001121     -4.070919      3.335057
  C      -8.029272     -3.899648      1.868025
  O      -8.854780     -3.314581      1.225007
  F      -6.980378     -4.495126      1.204718
  C      -2.630813     -5.016679      6.560055
  C      -1.841988     -3.869291      6.653082
  C      -1.494488     -3.314232      7.890917
  C      -0.664407     -2.087480      8.000936
  O       0.063419     -1.859376      8.965519
  C      -0.843616     -1.053244      6.899763
  O      -1.792146     -0.952100      6.150298
  Cl      0.463587      0.156381      6.854531
  C      -1.907485     -3.958141      9.072076
  C      -2.715580     -5.079508      8.999714
  C      -3.111078     -5.620779      7.757480
  C      -4.080695     -6.718871      7.710821
  O      -4.591866     -7.257128      6.762903
  F      -4.447967     -7.140944      8.973704
  H      -0.379644     -3.306671      3.287948
  H      -0.428578      0.980161      2.836987
  H      -2.798366      0.854530      2.097617
  H      -6.248460     -5.079333      6.069653
  H     -10.065400     -3.076667      5.893837
  H      -9.903135     -3.077027      3.400903
  H      -1.472617     -3.423225      5.731333
  H      -1.612261     -3.542013     10.035145
  H      -3.086393     -5.539792      9.913726
  N      -4.294441     -3.091943      4.982401
  N      -4.475692     -2.120522      5.821847
  H      -5.118720     -2.337711      6.595550
  H      -3.623125     -1.584021      6.053496
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668071-K72Y/orca E -8051.780048354794
  N      -2.808315     -3.770252      2.529069
  C      -2.459998     -4.610075      1.376401
  C      -2.336699     -6.048598      1.854004
  N      -3.475835     -6.370446      2.755862
  C      -4.703692     -6.729806      1.996763
  C      -5.917006     -6.509238      2.877514
  N      -5.777412     -5.208458      3.546298
  Mo     -3.977710     -4.476874      3.941792
  N      -2.950996     -5.500494      5.270353
  C      -2.317075     -6.767695      4.881781
  C      -3.117995     -7.405071      3.763917
  H      -2.276632     -7.458714      5.736071
  H      -1.272734     -6.569109      4.576952
  H      -4.051120     -7.800144      4.184360
  H      -2.567628     -8.233641      3.287877
  H      -6.826592     -6.541839      2.262154
  H      -6.016474     -7.302007      3.641367
  H      -4.763811     -6.058774      1.129218
  H      -4.643354     -7.769768      1.634356
  H      -1.501390     -4.281014      0.945843
  H      -3.224495     -4.505022      0.585792
  H      -1.414255     -6.148972      2.441151
  H      -2.294864     -6.763135      1.014928
  C      -2.223863     -2.479704      2.598031
  C      -0.896903     -2.385915      3.021908
  C      -0.249715     -1.148496      3.135106
  C       1.158541     -1.012627      3.600763
  O       1.883089     -0.095340      3.227434
  C       1.644624     -2.043911      4.614543
  O       0.954527     -2.831141      5.218402
  Cl      3.406725     -1.948467      4.900519
  C      -0.938273      0.019660      2.764598
  C      -2.258196     -0.055304      2.353013
  C      -2.932487     -1.291639      2.274614
  C      -4.352155     -1.329848      1.895516
  O      -5.147583     -2.226872      1.968384
  F      -4.780609     -0.113117      1.401805
  C      -6.951901     -4.648740      4.103669
  C      -7.053842     -4.615790      5.500194
  C      -8.146633     -4.035105      6.152813
  C      -8.258465     -4.006078      7.631051
  O      -9.324201     -3.881984      8.225853
  C      -6.947647     -4.054883      8.420493
  O      -5.882900     -3.620778      8.047019
  Cl     -7.137694     -4.738690     10.049441
  C      -9.203398     -3.509528      5.386181
  C      -9.115458     -3.523694      4.006632
  C      -8.001402     -4.073062      3.334133
  C      -8.028487     -3.901911      1.867260
  O      -8.853050     -3.316210      1.223552
  F      -6.979564     -4.498303      1.204667
  C      -2.630622     -5.016602      6.559877
  C      -1.840905     -3.869798      6.652905
  C      -1.493529     -3.314562      7.890730
  C      -0.662883     -2.088236      8.000657
  O       0.065134     -1.860465      8.965277
  C      -0.841736     -1.054128      6.899528
  O      -1.790825     -0.952545      6.150693
  Cl      0.466313      0.154359      6.853308
  C      -1.907585     -3.957849      9.071880
  C      -2.716642     -5.078586      8.999499
  C      -3.112040     -5.619962      7.757355
  C      -4.081899     -6.717778      7.710107
  O      -4.591279     -7.257270      6.762006
  F      -4.451826     -7.138057      8.972907
  H      -0.379684     -3.307021      3.286334
  H      -0.428784      0.980140      2.838801
  H      -2.799423      0.855210      2.101935
  H      -6.248575     -5.077563      6.070201
  H     -10.067105     -3.077893      5.891705
  H      -9.904416     -3.080391      3.398823
  H      -1.470842     -3.424384      5.731034
  H      -1.612363     -3.541715     10.034952
  H      -3.088301     -5.538230      9.913556
  N      -4.294265     -3.092312      4.982831
  N      -4.473931     -2.120711      5.822348
  H      -5.118198     -2.336102      6.595449
  H      -3.620532     -1.585649      6.054255
