111
Coordinates from ORCA-job /scratch/magstr/orcajob__5668092-IIUk/orca E -7159.567213821014
  N      -2.624290     -3.625559      2.676989
  C      -1.967780     -4.624053      1.856879
  C      -2.337717     -6.032804      2.302524
  N      -3.740688     -6.076285      2.665645
  C      -4.597986     -5.971560      1.503359
  C      -5.995413     -5.532911      1.922124
  N      -5.951438     -4.513146      2.953075
  Mo     -4.108438     -4.404432      3.871636
  N      -3.243076     -5.670280      5.225182
  C      -3.364674     -7.062996      4.857138
  C      -4.048637     -7.224521      3.494989
  H      -3.948654     -7.637534      5.601824
  H      -2.381130     -7.559996      4.794693
  H      -5.130833     -7.249585      3.630713
  H      -3.733505     -8.168434      3.018980
  H      -6.493218     -5.171534      1.007048
  H      -6.568295     -6.422309      2.249661
  H      -4.179052     -5.195760      0.860651
  H      -4.641445     -6.918009      0.938152
  H      -0.869541     -4.551864      1.928285
  H      -2.209368     -4.506354      0.784123
  H      -1.764224     -6.264298      3.198454
  H      -2.094808     -6.770575      1.519997
  C      -2.446742     -2.284469      2.128772
  C      -0.988859     -1.974836      1.701907
  C       0.060289     -2.104019      2.805311
  C       1.457693     -1.823432      2.250962
  C       2.562541     -2.067275      3.264261
  Cl      2.786220     -3.823436      3.565367
  C      -2.917524     -1.260635      3.169534
  C      -3.000260      0.177135      2.665179
  C      -3.953837      0.267899      1.479941
  C      -3.513474     -0.687379      0.377574
  C      -3.378398     -2.117696      0.893109
  C      -7.290861     -4.215066      3.437794
  C      -7.790620     -5.342318      4.398315
  C      -6.823625     -5.587490      5.550992
  C      -6.935166     -6.989906      6.149261
  C      -8.269684     -7.191937      6.848275
  Cl     -8.340613     -8.810373      7.623813
  C      -7.336365     -2.891117      4.219080
  C      -6.984379     -1.707715      3.325795
  C      -7.999617     -1.575302      2.196655
  C      -8.044393     -2.875052      1.401839
  C      -8.358566     -4.051226      2.322991
  C      -2.595875     -5.436249      6.516107
  C      -3.696084     -5.495300      7.616136
  C      -3.318854     -5.053679      9.028533
  C      -4.528400     -5.120361      9.962399
  C      -4.198146     -4.684916     11.379869
  Cl     -3.058667     -5.830054     12.168041
  C      -1.489758     -6.458850      6.872956
  C      -0.251525     -6.238224      6.009905
  C       0.448746     -4.932058      6.401219
  C      -0.529722     -3.971795      7.077919
  C      -1.923011     -4.041082      6.456398
  H      -0.712317     -2.626595      0.870603
  H      -0.954630     -0.954983      1.319585
  H       0.027796     -3.104477      3.237704
  H      -0.147930     -1.391368      3.603959
  H       1.638861     -2.442747      1.369391
  H       1.519204     -0.777390      1.939485
  H       2.331764     -1.616708      4.228879
  H       3.523936     -1.703699      2.902493
  H      -3.917758     -1.586253      3.448002
  H      -2.266745     -1.315666      4.042877
  H      -2.015144      0.545825      2.374398
  H      -3.359732      0.817722      3.474721
  H      -3.985331      1.290525      1.095504
  H      -4.960552      0.000538      1.805942
  H      -2.561235     -0.351182     -0.039157
  H      -4.244089     -0.672607     -0.436579
  H      -3.021119     -2.742954      0.070999
  H      -4.360332     -2.495223      1.198292
  H      -8.776768     -5.065193      4.774950
  H      -7.912103     -6.263083      3.822734
  H      -7.003683     -4.859239      6.344256
  H      -5.795850     -5.429593      5.163861
  H      -6.133715     -7.137383      6.874673
  H      -6.821576     -7.744602      5.367736
  H      -9.103441     -7.152284      6.149555
  H      -8.415318     -6.463682      7.645445
  H      -6.657096     -2.961941      5.061668
  H      -8.348593     -2.758541      4.610189
  H      -6.956530     -0.783307      3.909219
  H      -5.997024     -1.894189      2.896662
  H      -7.731279     -0.744871      1.539138
  H      -8.989330     -1.366536      2.612651
  H      -7.074332     -3.030043      0.925704
  H      -8.801587     -2.812218      0.615144
  H      -8.472807     -4.968882      1.744008
  H      -9.320305     -3.866019      2.809493
  H      -4.532920     -4.885000      7.264240
  H      -4.046473     -6.529604      7.665085
  H      -2.539135     -5.701100      9.430810
  H      -2.935832     -4.032393      9.020457
  H      -4.924200     -6.137860      9.979623
  H      -5.316891     -4.459740      9.593363
  H      -3.708572     -3.711723     11.395714
  H      -5.087259     -4.666518     12.009234
  H      -1.856396     -7.481048      6.779443
  H      -1.210053     -6.328586      7.918065
  H      -0.553717     -6.182964      4.962812
  H       0.436676     -7.081670      6.109749
  H       1.279491     -5.137784      7.080806
  H       0.868156     -4.466992      5.508819
  H      -0.152293     -2.949793      6.992772
  H      -0.592197     -4.201436      8.143397
  H      -2.545676     -3.314855      6.976680
  H      -1.865461     -3.771228      5.394748
  N      -4.464246     -2.718375      5.123639
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5668092-IIUk/orca E -7159.615297976949
  N      -2.616714     -3.623523      2.681194
  C      -1.952355     -4.616047      1.839309
  C      -2.294817     -6.036171      2.273393
  N      -3.707360     -6.095636      2.649453
  C      -4.582395     -5.982197      1.485718
  C      -5.973730     -5.549389      1.926976
  N      -5.921096     -4.529858      2.974518
  Mo     -4.079445     -4.410326      3.884621
  N      -3.210232     -5.685809      5.212021
  C      -3.317621     -7.090604      4.842633
  C      -4.007725     -7.258676      3.484132
  H      -3.893914     -7.671136      5.588476
  H      -2.326873     -7.576514      4.781966
  H      -5.093530     -7.293158      3.626028
  H      -3.689588     -8.199913      3.001573
  H      -6.482707     -5.179381      1.020238
  H      -6.545985     -6.440089      2.253471
  H      -4.169168     -5.197891      0.842382
  H      -4.627889     -6.924533      0.911499
  H      -0.852865     -4.529312      1.900012
  H      -2.206247     -4.487167      0.769636
  H      -1.707415     -6.272581      3.164445
  H      -2.051032     -6.765693      1.481191
  C      -2.453017     -2.261887      2.138093
  C      -0.998367     -1.962955      1.695829
  C       0.069865     -2.104801      2.782552
  C       1.462380     -1.829361      2.207911
  C       2.590856     -2.083115      3.194457
  Cl      2.823326     -3.846961      3.485149
  C      -2.900895     -1.228985      3.189421
  C      -2.984160      0.209229      2.679175
  C      -3.960636      0.302524      1.507785
  C      -3.543365     -0.659568      0.397681
  C      -3.403968     -2.093003      0.913246
  C      -7.272912     -4.228693      3.467385
  C      -7.808872     -5.351523      4.425970
  C      -6.916719     -5.641842      5.632886
  C      -7.104974     -7.046627      6.212727
  C      -8.483069     -7.215102      6.832114
  Cl     -8.653965     -8.840686      7.591341
  C      -7.317682     -2.893590      4.241041
  C      -6.953365     -1.711973      3.342901
  C      -7.954760     -1.588034      2.194065
  C      -7.992182     -2.897203      1.403923
  C      -8.320144     -4.069736      2.331559
  C      -2.566795     -5.429632      6.511925
  C      -3.673496     -5.494780      7.603203
  C      -3.306822     -5.043700      9.016136
  C      -4.522082     -5.112926      9.944644
  C      -4.215000     -4.667891     11.365896
  Cl     -3.074043     -5.798460     12.187556
  C      -1.451595     -6.443772      6.866678
  C      -0.209163     -6.208985      6.007782
  C       0.476704     -4.889988      6.409043
  C      -0.517131     -3.937478      7.087890
  C      -1.908705     -4.016795      6.457362
  H      -0.735572     -2.615837      0.853024
  H      -0.965773     -0.937486      1.313433
  H       0.038342     -3.112957      3.213993
  H      -0.122099     -1.392796      3.594139
  H       1.626123     -2.445976      1.314576
  H       1.523643     -0.775939      1.899634
  H       2.383893     -1.635114      4.170894
  H       3.548620     -1.718022      2.813231
  H      -3.902407     -1.541168      3.496463
  H      -2.235284     -1.288213      4.057144
  H      -1.996716      0.575680      2.366652
  H      -3.324172      0.856214      3.498342
  H      -3.995952      1.329127      1.119468
  H      -4.969241      0.039506      1.855639
  H      -2.592284     -0.324610     -0.037847
  H      -4.288786     -0.644720     -0.409450
  H      -3.059668     -2.724810      0.083065
  H      -4.386722     -2.468764      1.233328
  H      -8.805641     -5.046833      4.765222
  H      -7.932487     -6.272826      3.839124
  H      -7.115325     -4.909393      6.424816
  H      -5.865965     -5.520464      5.317329
  H      -6.348057     -7.225989      6.985926
  H      -6.968302     -7.802760      5.428323
  H      -9.277994     -7.143296      6.085394
  H      -8.653822     -6.485009      7.628823
  H      -6.642151     -2.954175      5.098014
  H      -8.339610     -2.758075      4.621093
  H      -6.929277     -0.782105      3.925367
  H      -5.955942     -1.896591      2.926618
  H      -7.676960     -0.756590      1.532537
  H      -8.955921     -1.375261      2.596461
  H      -7.010752     -3.057420      0.937571
  H      -8.740941     -2.839698      0.602185
  H      -8.428874     -4.997182      1.756070
  H      -9.291332     -3.879948      2.807050
  H      -4.515047     -4.889400      7.240352
  H      -4.020255     -6.537254      7.655016
  H      -2.519904     -5.685268      9.428960
  H      -2.927855     -4.014136      9.004026
  H      -4.914684     -6.137875      9.963858
  H      -5.316086     -4.456189      9.562026
  H      -3.732836     -3.685943     11.383533
  H      -5.115901     -4.651388     11.985501
  H      -1.811608     -7.473809      6.771763
  H      -1.178658     -6.310907      7.918579
  H      -0.509115     -6.155700      4.953455
  H       0.490018     -7.048920      6.106780
  H       1.310900     -5.090817      7.093722
  H       0.898507     -4.413477      5.516433
  H      -0.148878     -2.906489      7.009907
  H      -0.583250     -4.171608      8.158030
  H      -2.551658     -3.294599      6.970046
  H      -1.844234     -3.737227      5.398665
  N      -4.426029     -2.846123      5.097457
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5668092-IIUk/orca E -7159.653220826704
  N      -2.612063     -3.622327      2.681760
  C      -1.942082     -4.617143      1.824002
  C      -2.271430     -6.046696      2.249199
  N      -3.693910     -6.112189      2.632053
  C      -4.581334     -5.993289      1.464275
  C      -5.968069     -5.557000      1.922807
  N      -5.905905     -4.531243      2.982798
  Mo     -4.067053     -4.399017      3.892551
  N      -3.205958     -5.689765      5.201252
  C      -3.304305     -7.108395      4.833539
  C      -3.994918     -7.285131      3.473553
  H      -3.878601     -7.688742      5.580819
  H      -2.309382     -7.587502      4.779759
  H      -5.083144     -7.322532      3.617450
  H      -3.676550     -8.225920      2.989084
  H      -6.485247     -5.181776      1.022832
  H      -6.541487     -6.445432      2.252941
  H      -4.169481     -5.207105      0.818650
  H      -4.631263     -6.933925      0.886720
  H      -0.842417     -4.523381      1.880368
  H      -2.202032     -4.479618      0.756679
  H      -1.677827     -6.287272      3.138062
  H      -2.027743     -6.772206      1.452452
  C      -2.452128     -2.248087      2.138639
  C      -0.998491     -1.958202      1.691553
  C       0.073896     -2.108629      2.774583
  C       1.467877     -1.841947      2.198256
  C       2.600624     -2.103696      3.177846
  Cl      2.828715     -3.873225      3.468651
  C      -2.887683     -1.210119      3.195192
  C      -2.969823      0.227666      2.679962
  C      -3.958000      0.321804      1.515682
  C      -3.552862     -0.644862      0.402720
  C      -3.412078     -2.079334      0.919930
  C      -7.266305     -4.230473      3.486039
  C      -7.801095     -5.354400      4.442664
  C      -6.928389     -5.663640      5.661387
  C      -7.134917     -7.072900      6.227235
  C      -8.522729     -7.239675      6.824306
  Cl     -8.720279     -8.873626      7.569178
  C      -7.309901     -2.891247      4.258480
  C      -6.951378     -1.705551      3.359179
  C      -7.955537     -1.588195      2.208660
  C      -7.990052     -2.900346      1.417388
  C      -8.312617     -4.074868      2.348413
  C      -2.565406     -5.421812      6.511252
  C      -3.677162     -5.485199      7.595129
  C      -3.314278     -5.030806      9.008401
  C      -4.531986     -5.093938      9.934681
  C      -4.236196     -4.645219     11.357109
  Cl     -3.100397     -5.773747     12.198703
  C      -1.450056     -6.435933      6.862891
  C      -0.204707     -6.197441      6.006339
  C       0.478896     -4.875394      6.416493
  C      -0.519081     -3.924865      7.099575
  C      -1.909360     -4.001487      6.462846
  H      -0.741338     -2.612834      0.844336
  H      -0.963144     -0.930274      1.307622
  H       0.037570     -3.120199      3.206860
  H      -0.111819     -1.395670      3.591210
  H       1.625961     -2.459086      1.300775
  H       1.535609     -0.785318      1.890516
  H       2.402286     -1.655138      4.158549
  H       3.560685     -1.742814      2.792849
  H      -3.890180     -1.512348      3.518371
  H      -2.215115     -1.272750      4.060588
  H      -1.981412      0.592494      2.355337
  H      -3.298640      0.878605      3.503794
  H      -3.995064      1.350003      1.124359
  H      -4.967685      0.061796      1.875458
  H      -2.602301     -0.310765     -0.042546
  H      -4.305382     -0.631010     -0.401148
  H      -3.074546     -2.716305      0.087080
  H      -4.395587     -2.453083      1.247482
  H      -8.801248     -5.043242      4.775047
  H      -7.924633     -6.275383      3.848322
  H      -7.131031     -4.932547      6.457760
  H      -5.872620     -5.552599      5.369235
  H      -6.388900     -7.264926      7.012335
  H      -6.990066     -7.824841      5.436083
  H      -9.309000     -7.155840      6.066332
  H      -8.702075     -6.513842      7.626282
  H      -6.629709     -2.944685      5.117654
  H      -8.334886     -2.760560      4.640320
  H      -6.928914     -0.774799      3.944340
  H      -5.951158     -1.881642      2.940945
  H      -7.682572     -0.752616      1.545535
  H      -8.960528     -1.379955      2.612634
  H      -7.006081     -3.057514      0.947140
  H      -8.741275     -2.846802      0.614428
  H      -8.419994     -5.006254      1.773909
  H      -9.285553     -3.887547      2.826915
  H      -4.517493     -4.878465      7.224796
  H      -4.027955     -6.530135      7.648417
  H      -2.526957     -5.673236      9.427354
  H      -2.931699     -3.999046      8.993516
  H      -4.928536     -6.120581      9.955871
  H      -5.325346     -4.435047      9.544694
  H      -3.752714     -3.661277     11.376306
  H      -5.143030     -4.624797     11.971475
  H      -1.811333     -7.468086      6.765343
  H      -1.180551     -6.304994      7.918927
  H      -0.503681     -6.141913      4.948442
  H       0.497036     -7.038286      6.102425
  H       1.314011     -5.079504      7.103048
  H       0.903891     -4.391528      5.525061
  H      -0.151544     -2.890492      7.028771
  H      -0.588133     -4.164148      8.171453
  H      -2.562536     -3.281195      6.970850
  H      -1.837138     -3.712741      5.407211
  N      -4.396296     -2.957767      5.038334
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5668092-IIUk/orca E -7159.676856820149
  N      -2.617120     -3.625982      2.682595
  C      -1.946536     -4.618302      1.816418
  C      -2.265466     -6.054386      2.230088
  N      -3.688245     -6.128979      2.610126
  C      -4.579827     -6.000255      1.446146
  C      -5.960088     -5.561860      1.918544
  N      -5.890192     -4.538479      2.984664
  Mo     -4.061619     -4.395734      3.891927
  N      -3.215555     -5.697118      5.181647
  C      -3.307334     -7.118410      4.814538
  C      -3.993052     -7.299884      3.453324
  H      -3.883722     -7.696330      5.561361
  H      -2.310278     -7.592913      4.770051
  H      -5.082992     -7.335956      3.594274
  H      -3.675155     -8.241298      2.969596
  H      -6.485095     -5.178619      1.026994
  H      -6.534581     -6.448053      2.250309
  H      -4.166618     -5.212554      0.801507
  H      -4.635112     -6.937746      0.863673
  H      -0.847627     -4.517768      1.872618
  H      -2.209095     -4.471546      0.751526
  H      -1.670644     -6.300399      3.118285
  H      -2.018612     -6.773800      1.428596
  C      -2.459790     -2.242041      2.147116
  C      -1.007158     -1.960252      1.695914
  C       0.069763     -2.126044      2.771768
  C       1.464141     -1.866457      2.193655
  C       2.600820     -2.143581      3.163391
  Cl      2.821010     -3.920207      3.442342
  C      -2.882268     -1.207450      3.214058
  C      -2.958486      0.232906      2.701615
  C      -3.953414      0.338832      1.542654
  C      -3.560892     -0.627307      0.423413
  C      -3.424676     -2.065838      0.934434
  C      -7.248106     -4.235235      3.504858
  C      -7.769228     -5.362749      4.456434
  C      -6.888290     -5.684168      5.665810
  C      -7.093181     -7.099652      6.218169
  C      -8.476333     -7.273298      6.822326
  Cl     -8.674908     -8.917925      7.551538
  C      -7.277385     -2.896063      4.279803
  C      -6.928654     -1.706709      3.380942
  C      -7.943767     -1.586056      2.239014
  C      -7.988976     -2.897195      1.444201
  C      -8.302609     -4.074988      2.375896
  C      -2.585954     -5.413857      6.500009
  C      -3.705588     -5.468966      7.573567
  C      -3.345884     -5.002502      8.984532
  C      -4.562899     -5.050015      9.912456
  C      -4.271675     -4.586750     11.330283
  Cl     -3.140408     -5.708988     12.194149
  C      -1.473576     -6.426312      6.860423
  C      -0.221437     -6.191201      6.012226
  C       0.457687     -4.864977      6.424246
  C      -0.547141     -3.911553      7.097434
  C      -1.932952     -3.989566      6.448876
  H      -0.757676     -2.611000      0.841458
  H      -0.967841     -0.929115      1.316096
  H       0.027488     -3.141414      3.197932
  H      -0.107459     -1.418132      3.596981
  H       1.614599     -2.477632      1.288896
  H       1.539857     -0.806462      1.892888
  H       2.413121     -1.701136      4.150368
  H       3.562619     -1.786534      2.776574
  H      -3.884539     -1.500514      3.550401
  H      -2.205255     -1.279519      4.077098
  H      -1.968711      0.593845      2.370299
  H      -3.275486      0.883832      3.531764
  H      -3.987312      1.369877      1.154934
  H      -4.963986      0.084861      1.908505
  H      -2.609580     -0.295632     -0.026330
  H      -4.317021     -0.606765     -0.378593
  H      -3.093748     -2.703718      0.097746
  H      -4.409697     -2.436751      1.264299
  H      -8.768366     -5.051998      4.797615
  H      -7.899490     -6.281112      3.855762
  H      -7.080715     -4.957592      6.471230
  H      -5.832219     -5.575145      5.371928
  H      -6.341321     -7.302511      6.996264
  H      -6.953341     -7.843293      5.416162
  H      -9.270121     -7.179476      6.071684
  H      -8.650683     -6.555904      7.634609
  H      -6.586078     -2.948006      5.132356
  H      -8.299661     -2.767282      4.673639
  H      -6.897586     -0.777903      3.970960
  H      -5.931076     -1.878736      2.952823
  H      -7.677616     -0.746789      1.575362
  H      -8.946376     -1.378150      2.653545
  H      -7.008891     -3.054280      0.961729
  H      -8.748336     -2.841320      0.647540
  H      -8.417241     -5.006309      1.800330
  H      -9.271524     -3.888977      2.866219
  H      -4.542686     -4.862895      7.191616
  H      -4.061512     -6.513934      7.633745
  H      -2.559418     -5.642909      9.412517
  H      -2.958642     -3.970836      8.958943
  H      -4.965342     -6.075492      9.945640
  H      -5.354907     -4.391615      9.513590
  H      -3.785059     -3.602830     11.341603
  H      -5.180785     -4.555601     11.942532
  H      -1.836088     -7.459541      6.766123
  H      -1.213160     -6.290526      7.919888
  H      -0.512961     -6.140964      4.950280
  H       0.480935     -7.031997      6.115322
  H       1.289022     -5.066861      7.117965
  H       0.890610     -4.382214      5.534502
  H      -0.179466     -2.875784      7.027701
  H      -0.624730     -4.146941      8.171154
  H      -2.597141     -3.267399      6.942330
  H      -1.849812     -3.700547      5.393682
  N      -4.376245     -3.082414      4.965409
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5668092-IIUk/orca E -7159.683774513504
  N      -2.636101     -3.611145      2.670393
  C      -1.966204     -4.591757      1.791747
  C      -2.249524     -6.038207      2.199397
  N      -3.661644     -6.154762      2.595028
  C      -4.576938     -6.035773      1.453257
  C      -5.951669     -5.609179      1.948034
  N      -5.878522     -4.580321      3.006161
  Mo     -4.052352     -4.382918      3.900620
  N      -3.182946     -5.685594      5.166055
  C      -3.239656     -7.107552      4.804236
  C      -3.933338     -7.317491      3.452935
  H      -3.794309     -7.693366      5.561233
  H      -2.229422     -7.552272      4.759348
  H      -5.021323     -7.373089      3.601626
  H      -3.602050     -8.259365      2.977985
  H      -6.495677     -5.230503      1.066219
  H      -6.517733     -6.494683      2.293951
  H      -4.180198     -5.247204      0.799490
  H      -4.634482     -6.974100      0.871100
  H      -0.869152     -4.470318      1.833528
  H      -2.245840     -4.438229      0.732706
  H      -1.639720     -6.280400      3.078767
  H      -1.993409     -6.745022      1.388949
  C      -2.482894     -2.216681      2.157794
  C      -1.031470     -1.950461      1.695716
  C       0.052976     -2.154551      2.756862
  C       1.448232     -1.912325      2.176199
  C       2.585773     -2.230333      3.130200
  Cl      2.771168     -4.018623      3.378104
  C      -2.872976     -1.198028      3.250254
  C      -2.940537      0.249587      2.757506
  C      -3.949473      0.383097      1.613104
  C      -3.586741     -0.571028      0.472765
  C      -3.459449     -2.018277      0.961637
  C      -7.239934     -4.259865      3.518165
  C      -7.786068     -5.379200      4.458315
  C      -6.950365     -5.701924      5.697289
  C      -7.185848     -7.112047      6.250948
  C      -8.588966     -7.273350      6.808102
  Cl     -8.828908     -8.915271      7.536565
  C      -7.265285     -2.910189      4.274581
  C      -6.908934     -1.727751      3.369475
  C      -7.900636     -1.617800      2.207393
  C      -7.939874     -2.937872      1.428233
  C      -8.269790     -4.105328      2.366249
  C      -2.564273     -5.386615      6.490644
  C      -3.689787     -5.444005      7.555582
  C      -3.336915     -4.986777      8.971078
  C      -4.557035     -5.029008      9.893834
  C      -4.276299     -4.569012     11.313214
  Cl     -3.154921     -5.697041     12.187797
  C      -1.453701     -6.400613      6.846608
  C      -0.197929     -6.160051      6.005986
  C       0.476520     -4.832386      6.422337
  C      -0.530669     -3.882225      7.095940
  C      -1.912180     -3.961263      6.440233
  H      -0.802016     -2.586969      0.825323
  H      -0.978718     -0.914437      1.330320
  H      -0.004136     -3.175533      3.167876
  H      -0.105084     -1.462622      3.599487
  H       1.581637     -2.505609      1.256836
  H       1.545839     -0.848951      1.893607
  H       2.417032     -1.803277      4.127289
  H       3.552684     -1.887098      2.744230
  H      -3.869160     -1.477645      3.612690
  H      -2.185587     -1.293688      4.103172
  H      -1.952127      0.605418      2.417505
  H      -3.234324      0.893388      3.601662
  H      -3.981033      1.420306      1.242609
  H      -4.957223      0.135029      1.990698
  H      -2.638895     -0.243179      0.012878
  H      -4.352023     -0.529673     -0.319531
  H      -3.147278     -2.652724      0.115521
  H      -4.445195     -2.381939      1.296993
  H      -8.795199     -5.062338      4.764158
  H      -7.909589     -6.299675      3.859503
  H      -7.153483     -4.966211      6.492111
  H      -5.882146     -5.609789      5.445633
  H      -6.461272     -7.319317      7.053460
  H      -7.023644     -7.860057      5.457291
  H      -9.358070     -7.174768      6.032913
  H      -8.786133     -6.551650      7.611273
  H      -6.584967     -2.948610      5.134729
  H      -8.291562     -2.777508      4.656899
  H      -6.884650     -0.794686      3.953298
  H      -5.901967     -1.893392      2.960974
  H      -7.623523     -0.785328      1.539899
  H      -8.909736     -1.401531      2.601424
  H      -6.954256     -3.103845      0.960164
  H      -8.684928     -2.888885      0.618031
  H      -8.380383     -5.043020      1.800967
  H      -9.246596     -3.912740      2.838965
  H      -4.519225     -4.830108      7.171067
  H      -4.055127     -6.486076      7.607614
  H      -2.553604     -5.629520      9.401441
  H      -2.942557     -3.957741      8.951434
  H      -4.970054     -6.050615      9.922572
  H      -5.344358     -4.366389      9.491972
  H      -3.786031     -3.587010     11.331783
  H      -5.189191     -4.533579     11.919222
  H      -1.817727     -7.432843      6.750079
  H      -1.200188     -6.270035      7.908709
  H      -0.485810     -6.109405      4.943184
  H       0.505971     -6.999660      6.106244
  H       1.308438     -5.033480      7.115360
  H       0.911255     -4.346114      5.534932
  H      -0.164325     -2.845604      7.031373
  H      -0.611373     -4.116872      8.169452
  H      -2.586371     -3.235745      6.913930
  H      -1.817298     -3.668499      5.386831
  N      -4.380753     -3.138217      4.952435
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5668092-IIUk/orca E -7159.688956570876
  N      -2.656671     -3.610442      2.640560
  C      -1.998018     -4.582812      1.746689
  C      -2.252738     -6.036128      2.150405
  N      -3.652339     -6.190582      2.566249
  C      -4.594289     -6.079953      1.449781
  C      -5.960524     -5.660790      1.968072
  N      -5.878009     -4.623887      3.014636
  Mo     -4.051154     -4.378096      3.892277
  N      -3.165027     -5.684766      5.139993
  C      -3.190342     -7.106281      4.782571
  C      -3.893691     -7.341642      3.442490
  H      -3.724487     -7.699622      5.549055
  H      -2.169294     -7.524591      4.734045
  H      -4.980029     -7.411699      3.600434
  H      -3.553468     -8.287319      2.979497
  H      -6.523239     -5.290987      1.094984
  H      -6.518044     -6.544089      2.332776
  H      -4.214038     -5.293921      0.782970
  H      -4.660178     -7.020389      0.870236
  H      -0.902140     -4.450663      1.768142
  H      -2.298749     -4.421767      0.694418
  H      -1.625293     -6.276989      3.018063
  H      -1.992011     -6.729962      1.329244
  C      -2.491793     -2.201964      2.165173
  C      -1.039470     -1.949886      1.694333
  C       0.054688     -2.202036      2.735191
  C       1.447765     -1.969586      2.147366
  C       2.590768     -2.338577      3.074633
  Cl      2.744085     -4.139016      3.266895
  C      -2.842380     -1.208815      3.291778
  C      -2.890545      0.251357      2.835645
  C      -3.910022      0.431153      1.706879
  C      -3.582615     -0.499377      0.536080
  C      -3.476737     -1.960635      0.987287
  C      -7.235389     -4.280618      3.532623
  C      -7.775613     -5.401806      4.465531
  C      -6.934676     -5.729621      5.698252
  C      -7.166068     -7.142719      6.246277
  C      -8.565150     -7.311457      6.809592
  Cl     -8.801759     -8.961036      7.525431
  C      -7.239861     -2.929334      4.284167
  C      -6.897860     -1.744100      3.377174
  C      -7.890757     -1.633077      2.217621
  C      -7.942764     -2.953919      1.441918
  C      -8.268406     -4.119210      2.382359
  C      -2.571241     -5.364877      6.476359
  C      -3.713019     -5.419482      7.521633
  C      -3.376663     -4.954166      8.938915
  C      -4.602977     -4.982560      9.852830
  C      -4.337535     -4.503742     11.267766
  Cl     -3.224190     -5.619859     12.171410
  C      -1.457542     -6.367677      6.854927
  C      -0.189504     -6.119294      6.035845
  C       0.462349     -4.779275      6.448755
  C      -0.563941     -3.834875      7.099934
  C      -1.931181     -3.935238      6.420123
  H      -0.832161     -2.561463      0.800898
  H      -0.971092     -0.905638      1.354263
  H      -0.014430     -3.231797      3.122571
  H      -0.082286     -1.535282      3.601801
  H       1.560150     -2.532847      1.206177
  H       1.565388     -0.900394      1.894321
  H       2.445669     -1.940104      4.087368
  H       3.560022     -2.003353      2.687446
  H      -3.833863     -1.473687      3.677861
  H      -2.146045     -1.342278      4.132827
  H      -1.900091      0.599554      2.493084
  H      -3.158799      0.880417      3.699451
  H      -3.932158      1.478647      1.365589
  H      -4.917078      0.190281      2.092309
  H      -2.635366     -0.177403      0.070069
  H      -4.355810     -0.422132     -0.245887
  H      -3.188189     -2.585207      0.125661
  H      -4.466711     -2.311763      1.323770
  H      -8.786626     -5.089175      4.772110
  H      -7.904925     -6.319585      3.863624
  H      -7.121942     -4.993935      6.497705
  H      -5.865888     -5.642172      5.445808
  H      -6.435067     -7.356725      7.040685
  H      -7.005493     -7.884667      5.446345
  H      -9.340282     -7.205939      6.041134
  H      -8.760157     -6.596766      7.619778
  H      -6.550243     -2.963542      5.136497
  H      -8.261346     -2.796673      4.680725
  H      -6.869529     -0.812953      3.964444
  H      -5.889453     -1.895727      2.965622
  H      -7.616692     -0.800844      1.548422
  H      -8.897731     -1.411166      2.615079
  H      -6.962694     -3.125054      0.963364
  H      -8.692412     -2.903031      0.635943
  H      -8.391856     -5.057578      1.821838
  H      -9.241815     -3.922378      2.861843
  H      -4.533319     -4.802792      7.121657
  H      -4.085588     -6.459568      7.571638
  H      -2.595870     -5.591087      9.383064
  H      -2.978072     -3.926454      8.914268
  H      -5.023264     -6.000825      9.891172
  H      -5.387102     -4.324607      9.435953
  H      -3.847517     -3.521332     11.279915
  H      -5.256127     -4.458909     11.864576
  H      -1.811821     -7.403236      6.764645
  H      -1.225715     -6.227888      7.921508
  H      -0.460119     -6.083539      4.967652
  H       0.522555     -6.949967      6.152498
  H       1.288962     -4.963287      7.153061
  H       0.904282     -4.295761      5.562845
  H      -0.207842     -2.794477      7.034345
  H      -0.659292     -4.058366      8.174832
  H      -2.627295     -3.206338      6.856240
  H      -1.814068     -3.650451      5.365865
  N      -4.397443     -3.146587      4.967403
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5668092-IIUk/orca E -7159.692019563273
  N      -2.678841     -3.601681      2.611642
  C      -2.033838     -4.571174      1.708186
  C      -2.267531     -6.028596      2.107622
  N      -3.655735     -6.216466      2.536129
  C      -4.621270     -6.100336      1.445907
  C      -5.975419     -5.682913      1.989977
  N      -5.880291     -4.647405      3.033135
  Mo     -4.050757     -4.356250      3.889883
  N      -3.152182     -5.682729      5.111051
  C      -3.163901     -7.102478      4.757493
  C      -3.879022     -7.352963      3.429614
  H      -3.679478     -7.699139      5.534747
  H      -2.136637     -7.505220      4.698876
  H      -4.963706     -7.426485      3.597592
  H      -3.539234     -8.306328      2.979646
  H      -6.555311     -5.313953      1.127973
  H      -6.526959     -6.564981      2.366902
  H      -4.252834     -5.316324      0.769647
  H      -4.704376     -7.038693      0.863167
  H      -0.939147     -4.433922      1.708264
  H      -2.355753     -4.406732      0.661918
  H      -1.624769     -6.271217      2.963855
  H      -2.000304     -6.706936      1.274476
  C      -2.503256     -2.184926      2.152717
  C      -1.039819     -1.933974      1.713011
  C       0.023233     -2.185276      2.783159
  C       1.436567     -1.973091      2.243304
  C       2.537675     -2.353503      3.213838
  Cl      2.644077     -4.156099      3.433533
  C      -2.863516     -1.199874      3.280266
  C      -2.901926      0.262169      2.830335
  C      -3.901109      0.447594      1.685480
  C      -3.557101     -0.475362      0.514073
  C      -3.463755     -1.938961      0.960147
  C      -7.243138     -4.289553      3.549642
  C      -7.779975     -5.414419      4.474961
  C      -6.944500     -5.732897      5.711658
  C      -7.166636     -7.146627      6.262267
  C      -8.565704     -7.329106      6.818906
  Cl     -8.792356     -8.982379      7.530965
  C      -7.259300     -2.938831      4.294672
  C      -6.930610     -1.748290      3.391737
  C      -7.906630     -1.648229      2.219489
  C      -7.943898     -2.970948      1.448949
  C      -8.268302     -4.132568      2.390438
  C      -2.552202     -5.360068      6.452222
  C      -3.696993     -5.385950      7.491554
  C      -3.351578     -4.929668      8.908856
  C      -4.577945     -4.918559      9.820712
  C      -4.304382     -4.437067     11.231837
  Cl     -3.221631     -5.575259     12.147464
  C      -1.458548     -6.384900      6.834939
  C      -0.182517     -6.167768      6.021817
  C       0.494840     -4.840580      6.430817
  C      -0.513548     -3.874255      7.076056
  C      -1.879047     -3.947975      6.389499
  H      -0.812463     -2.543175      0.822888
  H      -0.958882     -0.890516      1.372130
  H      -0.064881     -3.209296      3.178131
  H      -0.137049     -1.516149      3.643864
  H       1.575313     -2.541125      1.308300
  H       1.581361     -0.907986      1.985991
  H       2.365918     -1.942956      4.217596
  H       3.527720     -2.043236      2.860282
  H      -3.858339     -1.458832      3.663362
  H      -2.182257     -1.342981      4.132173
  H      -1.905215      0.612173      2.507894
  H      -3.181982      0.889270      3.691812
  H      -3.922113      1.497572      1.352242
  H      -4.913927      0.202544      2.053280
  H      -2.601904     -0.153168      0.064392
  H      -4.315546     -0.389892     -0.281180
  H      -3.163702     -2.566896      0.105128
  H      -4.462109     -2.285810      1.275180
  H      -8.799336     -5.116099      4.770955
  H      -7.899347     -6.333100      3.873369
  H      -7.130889     -4.993908      6.508493
  H      -5.874140     -5.642802      5.467134
  H      -6.435356     -7.355497      7.057929
  H      -6.993888     -7.886805      5.463085
  H      -9.339841     -7.228663      6.048741
  H      -8.772143     -6.617746      7.629243
  H      -6.575936     -2.959401      5.150998
  H      -8.284917     -2.819508      4.687448
  H      -6.921171     -0.819077      3.983117
  H      -5.911619     -1.872081      2.995512
  H      -7.634087     -0.814320      1.552210
  H      -8.920425     -1.431794      2.603642
  H      -6.960601     -3.139613      0.974798
  H      -8.686817     -2.927536      0.636385
  H      -8.388999     -5.074158      1.835524
  H      -9.245900     -3.938965      2.864233
  H      -4.495064     -4.742676      7.089563
  H      -4.103272     -6.413529      7.537465
  H      -2.587059     -5.583753      9.356629
  H      -2.922621     -3.914040      8.881836
  H      -5.031727     -5.922331      9.864125
  H      -5.344229     -4.242423      9.398705
  H      -3.788904     -3.467744     11.240663
  H      -5.222317     -4.363770     11.826704
  H      -1.836324     -7.412319      6.751169
  H      -1.228345     -6.247604      7.902654
  H      -0.447670     -6.133557      4.952036
  H       0.511524     -7.012795      6.143052
  H       1.317839     -5.037946      7.135919
  H       0.949398     -4.370634      5.544855
  H      -0.135378     -2.841497      7.011394
  H      -0.616581     -4.090938      8.151700
  H      -2.566201     -3.197038      6.801753
  H      -1.745043     -3.670290      5.334308
  N      -4.397168     -3.133991      4.994133
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5668092-IIUk/orca E -7159.693390771182
  N      -2.687506     -3.601486      2.598579
  C      -2.049631     -4.561931      1.684414
  C      -2.257034     -6.022386      2.082465
  N      -3.634402     -6.246576      2.518183
  C      -4.617701     -6.131617      1.447262
  C      -5.967385     -5.721196      2.007328
  N      -5.870768     -4.686229      3.049617
  Mo     -4.045116     -4.348096      3.891920
  N      -3.138801     -5.679496      5.101217
  C      -3.116798     -7.098686      4.749884
  C      -3.833583     -7.371025      3.427443
  H      -3.613729     -7.705713      5.531395
  H      -2.079845     -7.475826      4.687609
  H      -4.916022     -7.458349      3.600977
  H      -3.483517     -8.328466      2.992394
  H      -6.558374     -5.357579      1.151061
  H      -6.508970     -6.606498      2.391374
  H      -4.262567     -5.347408      0.763949
  H      -4.709726     -7.068273      0.861558
  H      -0.956157     -4.415664      1.667427
  H      -2.389930     -4.397690      0.643623
  H      -1.600772     -6.259607      2.929806
  H      -1.976742     -6.685564      1.240406
  C      -2.492463     -2.176005      2.172524
  C      -1.034638     -1.933848      1.700926
  C       0.068018     -2.249979      2.712239
  C       1.455790     -2.023600      2.114694
  C       2.603337     -2.478502      2.993706
  Cl      2.704131     -4.293198      3.073086
  C      -2.815281     -1.217687      3.331046
  C      -2.841334      0.256200      2.922619
  C      -3.856160      0.484521      1.800979
  C      -3.546281     -0.409317      0.599343
  C      -3.469780     -1.884531      1.006705
  C      -7.237775     -4.315669      3.564585
  C      -7.781036     -5.443835      4.480951
  C      -6.945609     -5.773680      5.713123
  C      -7.179151     -7.187985      6.257978
  C      -8.577457     -7.362477      6.817228
  Cl     -8.817032     -9.019403      7.515528
  C      -7.245784     -2.973602      4.317295
  C      -6.913232     -1.776121      3.426341
  C      -7.878443     -1.661856      2.248430
  C      -7.924921     -2.978998      1.471121
  C      -8.261384     -4.139948      2.405833
  C      -2.568463     -5.336070      6.455378
  C      -3.730365     -5.377923      7.472203
  C      -3.419052     -4.907463      8.892264
  C      -4.660360     -4.910636      9.781753
  C      -4.422221     -4.405870     11.190302
  Cl     -3.330112     -5.508112     12.138526
  C      -1.455687     -6.329251      6.867352
  C      -0.171077     -6.080591      6.078139
  C       0.459506     -4.731239      6.486254
  C      -0.585073     -3.790862      7.106531
  C      -1.929943     -3.911215      6.390827
  H      -0.849749     -2.504661      0.776456
  H      -0.944742     -0.879268      1.399025
  H      -0.013781     -3.292197      3.063145
  H      -0.044702     -1.624968      3.612270
  H       1.537564     -2.529443      1.138312
  H       1.604443     -0.946739      1.915761
  H       2.493821     -2.141283      4.032670
  H       3.575858     -2.152531      2.607938
  H      -3.805079     -1.470666      3.732052
  H      -2.122352     -1.395500      4.166241
  H      -1.845343      0.603246      2.595478
  H      -3.099140      0.864093      3.804193
  H      -3.872585      1.543581      1.498727
  H      -4.865296      0.239951      2.179908
  H      -2.594792     -0.089967      0.140470
  H      -4.316515     -0.289514     -0.179536
  H      -3.198359     -2.499007      0.133377
  H      -4.469025     -2.219965      1.330799
  H      -8.801526     -5.148780      4.777504
  H      -7.904956     -6.357751      3.874333
  H      -7.117354     -5.035211      6.513452
  H      -5.875137     -5.694517      5.465520
  H      -6.446327     -7.409284      7.048582
  H      -7.013887     -7.924015      5.453616
  H      -9.353633     -7.248675      6.051233
  H      -8.776002     -6.656753      7.634168
  H      -6.563486     -3.001462      5.173942
  H      -8.270745     -2.854774      4.712413
  H      -6.906902     -0.853604      4.028272
  H      -5.888548     -1.889004      3.039242
  H      -7.596063     -0.825969      1.588549
  H      -8.893089     -1.438163      2.626297
  H      -6.943625     -3.155868      0.995627
  H      -8.665357     -2.924381      0.657239
  H      -8.395827     -5.077426      1.848324
  H      -9.236867     -3.938879      2.881244
  H      -4.529301     -4.747419      7.053075
  H      -4.122277     -6.410659      7.513411
  H      -2.649097     -5.541445      9.358749
  H      -3.007878     -3.884645      8.864611
  H      -5.097949     -5.921187      9.829420
  H      -5.433176     -4.255793      9.338657
  H      -3.928207     -3.425684     11.197202
  H      -5.351066     -4.346020     11.769139
  H      -1.803843     -7.366938      6.786576
  H      -1.250951     -6.179643      7.938475
  H      -0.415817     -6.064025      5.003125
  H       0.544855     -6.903805      6.218893
  H       1.278321     -4.897556      7.203997
  H       0.911840     -4.255408      5.602408
  H      -0.235589     -2.748116      7.042321
  H      -0.701930     -4.001561      8.181757
  H      -2.649407     -3.172574      6.768514
  H      -1.776097     -3.642566      5.334772
  N      -4.394357     -3.132014      5.004323
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5668092-IIUk/orca E -7159.694602925181
  N      -2.719877     -3.586103      2.564283
  C      -2.083440     -4.536393      1.639944
  C      -2.259164     -5.999968      2.041117
  N      -3.626980     -6.253249      2.488625
  C      -4.629163     -6.146209      1.435706
  C      -5.976759     -5.754977      2.016945
  N      -5.878195     -4.722585      3.060800
  Mo     -4.050935     -4.347525      3.876239
  N      -3.118484     -5.671952      5.074900
  C      -3.072349     -7.088863      4.718805
  C      -3.800982     -7.373935      3.405937
  H      -3.543582     -7.709776      5.504917
  H      -2.028390     -7.442762      4.639781
  H      -4.880191     -7.473467      3.593042
  H      -3.445580     -8.330971      2.973867
  H      -6.583320     -5.397900      1.169152
  H      -6.500645     -6.648765      2.406061
  H      -4.294727     -5.356227      0.748466
  H      -4.721878     -7.081097      0.846893
  H      -0.992898     -4.372706      1.600423
  H      -2.447204     -4.379709      0.606109
  H      -1.588538     -6.226046      2.880359
  H      -1.970664     -6.653983      1.194044
  C      -2.515975     -2.156758      2.151261
  C      -1.047690     -1.915403      1.718011
  C       0.025070     -2.236550      2.758206
  C       1.430606     -2.019592      2.199984
  C       2.548488     -2.492865      3.107573
  Cl      2.620568     -4.308934      3.185348
  C      -2.865826     -1.197700      3.301148
  C      -2.879215      0.276881      2.892762
  C      -3.861443      0.508327      1.742685
  C      -3.519688     -0.385037      0.549557
  C      -3.461626     -1.860416      0.959066
  C      -7.239526     -4.337966      3.579735
  C      -7.788362     -5.460303      4.501018
  C      -6.947266     -5.793257      5.729381
  C      -7.203359     -7.196403      6.293579
  C      -8.600413     -7.337790      6.865319
  Cl     -8.866932     -8.982972      7.580841
  C      -7.221447     -2.999295      4.338031
  C      -6.881858     -1.801768      3.449431
  C      -7.846700     -1.673192      2.271869
  C      -7.917788     -2.989432      1.493931
  C      -8.268906     -4.145246      2.429480
  C      -2.547802     -5.330840      6.430819
  C      -3.716967     -5.349372      7.440149
  C      -3.405033     -4.898605      8.866485
  C      -4.654369     -4.878937      9.744654
  C      -4.418603     -4.385970     11.158118
  Cl     -3.355293     -5.513163     12.109550
  C      -1.456824     -6.343815      6.854238
  C      -0.155600     -6.119170      6.084567
  C       0.493432     -4.781298      6.502904
  C      -0.544925     -3.822326      7.105735
  C      -1.879048     -3.919768      6.366229
  H      -0.839338     -2.484423      0.797034
  H      -0.948170     -0.860046      1.422062
  H      -0.073201     -3.278049      3.106548
  H      -0.109052     -1.610755      3.655160
  H       1.533784     -2.519926      1.222744
  H       1.595640     -0.943077      2.012080
  H       2.416554     -2.156851      4.144321
  H       3.535452     -2.180312      2.747975
  H      -3.865455     -1.449387      3.677046
  H      -2.193093     -1.375952      4.153104
  H      -1.873497      0.623151      2.595604
  H      -3.162565      0.884737      3.766613
  H      -3.869104      1.568005      1.441742
  H      -4.881020      0.264194      2.092543
  H      -2.553880     -0.069677      0.118689
  H      -4.266807     -0.261039     -0.251083
  H      -3.170324     -2.476957      0.093370
  H      -4.471119     -2.190456      1.256250
  H      -8.804963     -5.157665      4.802713
  H      -7.922459     -6.375058      3.897174
  H      -7.096916     -5.042652      6.522936
  H      -5.878470     -5.736973      5.468658
  H      -6.468747     -7.422167      7.081532
  H      -7.058076     -7.945060      5.496979
  H      -9.380095     -7.215799      6.104051
  H      -8.778483     -6.620797      7.677248
  H      -6.529483     -3.039976      5.187664
  H      -8.239314     -2.868479      4.746336
  H      -6.869100     -0.881611      4.055225
  H      -5.857474     -1.919518      3.063551
  H      -7.549998     -0.842740      1.611054
  H      -8.857023     -1.430717      2.649803
  H      -6.942101     -3.182244      1.013607
  H      -8.661066     -2.922149      0.683360
  H      -8.424838     -5.080127      1.872628
  H      -9.236875     -3.927772      2.912589
  H      -4.495287     -4.693025      7.021527
  H      -4.137641     -6.371165      7.469078
  H      -2.654294     -5.554574      9.334045
  H      -2.969327     -3.885619      8.850532
  H      -5.114933     -5.879723      9.782502
  H      -5.408518     -4.205202      9.297582
  H      -3.906229     -3.415321     11.174269
  H      -5.351083     -4.312067     11.729632
  H      -1.822314     -7.375428      6.767829
  H      -1.263642     -6.199580      7.928163
  H      -0.381202     -6.099385      5.005355
  H       0.542476     -6.955495      6.238103
  H       1.298362     -4.961600      7.232964
  H       0.967737     -4.314270      5.625969
  H      -0.176094     -2.785777      7.048961
  H      -0.683887     -4.032312      8.178505
  H      -2.589258     -3.161740      6.722727
  H      -1.699396     -3.666036      5.310652
  N      -4.405961     -3.139783      4.986593
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5668092-IIUk/orca E -7159.695457607254
  N      -2.750554     -3.563863      2.531873
  C      -2.120694     -4.502712      1.592716
  C      -2.268645     -5.968225      1.995663
  N      -3.627128     -6.244365      2.455662
  C      -4.649061     -6.140167      1.422600
  C      -5.991788     -5.767842      2.029990
  N      -5.890578     -4.737606      3.074061
  Mo     -4.056608     -4.339844      3.860551
  N      -3.100085     -5.658922      5.046282
  C      -3.033798     -7.072167      4.679540
  C      -3.778778     -7.363628      3.377514
  H      -3.478095     -7.709134      5.467709
  H      -1.984958     -7.405222      4.578472
  H      -4.854283     -7.471393      3.581184
  H      -3.423206     -8.320217      2.944354
  H      -6.617523     -5.417688      1.193151
  H      -6.495862     -6.670820      2.424871
  H      -4.336076     -5.343098      0.733653
  H      -4.745816     -7.071765      0.829091
  H      -1.033830     -4.325439      1.528222
  H      -2.509673     -4.351589      0.567547
  H      -1.584657     -6.184872      2.826812
  H      -1.974967     -6.614051      1.143528
  C      -2.523023     -2.130961      2.147095
  C      -1.044434     -1.903232      1.751009
  C      -0.011425     -2.282293      2.810824
  C       1.417784     -2.094384      2.305125
  C       2.484345     -2.642463      3.233122
  Cl      2.474134     -4.461094      3.259756
  C      -2.880905     -1.185216      3.305668
  C      -2.872507      0.296316      2.922397
  C      -3.829880      0.558158      1.757443
  C      -3.473343     -0.317618      0.555514
  C      -3.443165     -1.799982      0.941036
  C      -7.256273     -4.357664      3.580005
  C      -7.790269     -5.480102      4.510559
  C      -6.945418     -5.780262      5.745620
  C      -7.188902     -7.173831      6.338963
  C      -8.584671     -7.316132      6.914390
  Cl     -8.836681     -8.950243      7.659039
  C      -7.272606     -3.008725      4.323553
  C      -6.962085     -1.811034      3.422589
  C      -7.915004     -1.724837      2.230670
  C      -7.944167     -3.054101      1.471492
  C      -8.279560     -4.203633      2.420869
  C      -2.524188     -5.319082      6.399228
  C      -3.691012     -5.327206      7.412919
  C      -3.372213     -4.881148      8.839829
  C      -4.620337     -4.855503      9.720686
  C      -4.380578     -4.356132     11.131890
  Cl     -3.311973     -5.476867     12.084217
  C      -1.437102     -6.334892      6.827210
  C      -0.124620     -6.110892      6.074327
  C       0.522631     -4.774574      6.502968
  C      -0.524311     -3.811445      7.086142
  C      -1.847516     -3.911788      6.326365
  H      -0.824687     -2.449124      0.818624
  H      -0.916463     -0.841364      1.492403
  H      -0.152185     -3.329787      3.123468
  H      -0.156215     -1.678026      3.721064
  H       1.535469     -2.563743      1.314279
  H       1.626833     -1.018593      2.162974
  H       2.331287     -2.331301      4.274684
  H       3.495119     -2.362634      2.914848
  H      -3.888807     -1.433173      3.659614
  H      -2.221416     -1.382923      4.164112
  H      -1.857579      0.637662      2.652501
  H      -3.169486      0.891343      3.800592
  H      -3.822703      1.623252      1.475934
  H      -4.858139      0.316574      2.083161
  H      -2.494657     -0.007824      0.150837
  H      -4.202253     -0.169754     -0.257915
  H      -3.144285     -2.405418      0.070069
  H      -4.462696     -2.120267      1.214379
  H      -8.814315     -5.196272      4.803932
  H      -7.899308     -6.404899      3.916124
  H      -7.103375     -5.015240      6.523580
  H      -5.878611     -5.717162      5.478478
  H      -6.452407     -7.376225      7.131352
  H      -7.037278     -7.937862      5.558289
  H      -9.365134     -7.214126      6.151029
  H      -8.767656     -6.586395      7.713843
  H      -6.582285     -3.022820      5.175144
  H      -8.293276     -2.897650      4.729778
  H      -6.989540     -0.883966      4.017539
  H      -5.930196     -1.898491      3.051767
  H      -7.626508     -0.898813      1.560302
  H      -8.935733     -1.499068      2.589909
  H      -6.958592     -3.230461      1.006042
  H      -8.679591     -3.016595      0.651716
  H      -8.411166     -5.150379      1.876338
  H      -9.255197     -3.999585      2.893470
  H      -4.463704     -4.661184      6.999028
  H      -4.122384     -6.344567      7.439964
  H      -2.624528     -5.542227      9.304873
  H      -2.931285     -3.870368      8.824202
  H      -5.081813     -5.855531      9.764049
  H      -5.373873     -4.182481      9.271758
  H      -3.870091     -3.384428     11.141363
  H      -5.311537     -4.282280     11.705982
  H      -1.801348     -7.366342      6.733494
  H      -1.254270     -6.195128      7.903253
  H      -0.331782     -6.089932      4.991501
  H       0.568820     -6.948930      6.239600
  H       1.315209     -4.956134      7.246017
  H       1.012869     -4.310514      5.632835
  H      -0.153597     -2.775419      7.033155
  H      -0.680166     -4.019820      8.156761
  H      -2.558558     -3.144988      6.662550
  H      -1.650425     -3.678074      5.269119
  N      -4.394007     -3.133579      4.970642
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5668092-IIUk/orca E -7159.696150135729
  N      -2.767723     -3.550824      2.507561
  C      -2.146238     -4.481171      1.554222
  C      -2.265558     -5.947397      1.961720
  N      -3.614625     -6.244269      2.432751
  C      -4.651396     -6.148001      1.415042
  C      -5.991255     -5.792456      2.040415
  N      -5.891964     -4.758974      3.081551
  Mo     -4.055007     -4.341201      3.847012
  N      -3.081735     -5.651075      5.029399
  C      -2.991168     -7.060570      4.653649
  C      -3.745236     -7.361459      3.359387
  H      -3.414128     -7.711750      5.441473
  H      -1.936729     -7.372237      4.539243
  H      -4.817336     -7.478658      3.575131
  H      -3.385859     -8.317189      2.927023
  H      -6.629673     -5.453735      1.209459
  H      -6.477463     -6.702639      2.441893
  H      -4.357121     -5.345869      0.724191
  H      -4.747999     -7.078774      0.819906
  H      -1.064292     -4.291814      1.463819
  H      -2.560189     -4.336638      0.537782
  H      -1.570255     -6.150589      2.787062
  H      -1.966598     -6.588647      1.107625
  C      -2.529120     -2.115616      2.140530
  C      -1.044535     -1.886310      1.765961
  C      -0.028869     -2.318299      2.822826
  C       1.409742     -2.145309      2.338891
  C       2.449085     -2.771004      3.248733
  Cl      2.377572     -4.587185      3.188921
  C      -2.901244     -1.176804      3.300433
  C      -2.882094      0.307852      2.929375
  C      -3.819422      0.584294      1.751581
  C      -3.450242     -0.286141      0.549609
  C      -3.434209     -1.770942      0.926191
  C      -7.255575     -4.372542      3.585523
  C      -7.791887     -5.487416      4.526062
  C      -6.943212     -5.777279      5.761263
  C      -7.201423     -7.155594      6.382851
  C      -8.595751     -7.268662      6.968636
  Cl     -8.864502     -8.885649      7.743425
  C      -7.261141     -3.020828      4.324137
  C      -6.949792     -1.827708      3.416828
  C      -7.902743     -1.743145      2.224819
  C      -7.942794     -3.076572      1.473939
  C      -8.284266     -4.216831      2.432501
  C      -2.510810     -5.309745      6.382753
  C      -3.679023     -5.340047      7.395181
  C      -3.374578     -4.894408      8.825340
  C      -4.628185     -4.899633      9.699064
  C      -4.408301     -4.394602     11.111713
  Cl     -3.313113     -5.485383     12.067730
  C      -1.407677     -6.308906      6.808948
  C      -0.088355     -6.047264      6.079351
  C       0.525741     -4.704365      6.535077
  C      -0.551540     -3.765823      7.102835
  C      -1.856863     -3.891690      6.316210
  H      -0.820313     -2.401209      0.817420
  H      -0.903005     -0.817413      1.547681
  H      -0.195543     -3.372070      3.097270
  H      -0.171427     -1.741585      3.750698
  H       1.524309     -2.569513      1.327595
  H       1.650176     -1.070437      2.252221
  H       2.295725     -2.503617      4.302388
  H       3.471240     -2.510325      2.951589
  H      -3.915130     -1.425034      3.636596
  H      -2.252911     -1.381234      4.165316
  H      -1.861682      0.647376      2.679637
  H      -3.192528      0.896041      3.807390
  H      -3.801615      1.651195      1.478039
  H      -4.853854      0.347049      2.059676
  H      -2.463710      0.019654      0.161634
  H      -4.166082     -0.128616     -0.273390
  H      -3.128515     -2.371990      0.054741
  H      -4.458606     -2.087407      1.187243
  H      -8.814889     -5.200701      4.819776
  H      -7.900982     -6.416755      3.939133
  H      -7.087212     -4.996021      6.525486
  H      -5.878946     -5.731913      5.482348
  H      -6.463594     -7.351265      7.175860
  H      -7.064020     -7.937101      5.617095
  H      -9.378656     -7.169753      6.207585
  H      -8.763952     -6.522754      7.756201
  H      -6.563300     -3.036038      5.169192
  H      -8.277153     -2.902555      4.739555
  H      -6.979035     -0.898229      4.007756
  H      -5.917578     -1.918202      3.046981
  H      -7.605409     -0.925035      1.548829
  H      -8.921323     -1.505555      2.581584
  H      -6.959408     -3.262688      1.007885
  H      -8.680320     -3.038644      0.656263
  H      -8.429106     -5.165368      1.895326
  H      -9.254559     -3.999648      2.910004
  H      -4.461200     -4.684526      6.983240
  H      -4.094127     -6.364146      7.415486
  H      -2.616165     -5.542019      9.291337
  H      -2.955690     -3.874345      8.816376
  H      -5.064334     -5.911014      9.739561
  H      -5.395013     -4.245163      9.245701
  H      -3.925325     -3.409082     11.122916
  H      -5.343564     -4.347509     11.681409
  H      -1.746745     -7.346561      6.694217
  H      -1.241610     -6.182185      7.889077
  H      -0.275421     -6.016041      4.993212
  H       0.618481     -6.873275      6.247618
  H       1.306069     -4.878526      7.292544
  H       1.024540     -4.224540      5.678765
  H      -0.201745     -2.722062      7.063563
  H      -0.723856     -3.984986      8.168468
  H      -2.587089     -3.135794      6.634938
  H      -1.642494     -3.664811      5.260918
  N      -4.388559     -3.131094      4.957475
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5668092-IIUk/orca E -7159.696591456071
  N      -2.780204     -3.535427      2.494056
  C      -2.169411     -4.457437      1.524330
  C      -2.261852     -5.924742      1.934403
  N      -3.603588     -6.239970      2.412470
  C      -4.649844     -6.152041      1.404777
  C      -5.987417     -5.813645      2.043124
  N      -5.893662     -4.772674      3.077386
  Mo     -4.056420     -4.343022      3.835097
  N      -3.078976     -5.648461      5.020643
  C      -2.966152     -7.052507      4.632010
  C      -3.721378     -7.357150      3.340856
  H      -3.374501     -7.718399      5.415292
  H      -1.906235     -7.344291      4.510231
  H      -4.791620     -7.480774      3.562478
  H      -3.358418     -8.311544      2.908018
  H      -6.637511     -5.490360      1.215703
  H      -6.455722     -6.729635      2.453459
  H      -4.371425     -5.345062      0.713484
  H      -4.743023     -7.082607      0.808380
  H      -1.092610     -4.256373      1.407394
  H      -2.607766     -4.317202      0.517722
  H      -1.558791     -6.114003      2.756841
  H      -1.956542     -6.562873      1.079999
  C      -2.532099     -2.097182      2.146129
  C      -1.042064     -1.861766      1.789042
  C      -0.034636     -2.330995      2.838367
  C       1.408702     -2.159461      2.365830
  C       2.435712     -2.840722      3.249782
  Cl      2.330104     -4.650965      3.117066
  C      -2.919158     -1.166530      3.308439
  C      -2.892295      0.321456      2.950129
  C      -3.810875      0.612680      1.761418
  C      -3.431048     -0.253326      0.559481
  C      -3.425583     -1.740700      0.926571
  C      -7.257143     -4.387518      3.578681
  C      -7.784583     -5.492841      4.536708
  C      -6.927899     -5.757074      5.772121
  C      -7.188241     -7.115380      6.434117
  C      -8.578850     -7.205343      7.033049
  Cl     -8.848531     -8.798781      7.854835
  C      -7.261484     -3.027563      4.302031
  C      -6.963707     -1.843588      3.378158
  C      -7.922774     -1.777356      2.189943
  C      -7.962030     -3.119598      1.455590
  C      -8.294165     -4.248077      2.431488
  C      -2.506193     -5.313196      6.374304
  C      -3.675188     -5.347155      7.385979
  C      -3.379948     -4.899146      8.817240
  C      -4.637414     -4.920926      9.685574
  C      -4.431660     -4.407157     11.097267
  Cl     -3.318975     -5.473336     12.060313
  C      -1.403318     -6.314617      6.796727
  C      -0.078754     -6.045976      6.080937
  C       0.530858     -4.709265      6.557969
  C      -0.554130     -3.774201      7.117489
  C      -1.849630     -3.896192      6.313146
  H      -0.812814     -2.347861      0.826449
  H      -0.896457     -0.787486      1.604662
  H      -0.215181     -3.389395      3.081742
  H      -0.175373     -1.778009      3.780591
  H       1.520278     -2.541282      1.337355
  H       1.666566     -1.085952      2.327411
  H       2.286468     -2.611960      4.313273
  H       3.462653     -2.587451      2.962964
  H      -3.937761     -1.416288      3.628993
  H      -2.281077     -1.376377      4.179139
  H      -1.867584      0.660505      2.718934
  H      -3.214983      0.901553      3.829097
  H      -3.781608      1.681163      1.495405
  H      -4.851219      0.381769      2.053410
  H      -2.437811      0.049263      0.185965
  H      -4.135290     -0.087530     -0.271778
  H      -3.113847     -2.335911      0.053640
  H      -4.453064     -2.055946      1.178476
  H      -8.808355     -5.208695      4.830376
  H      -7.887069     -6.431025      3.963073
  H      -7.061025     -4.953867      6.515317
  H      -5.867181     -5.725063      5.479849
  H      -6.446059     -7.290344      7.228067
  H      -7.059610     -7.920105      5.691176
  H      -9.366662     -7.124175      6.275021
  H      -8.737841     -6.437226      7.800971
  H      -6.552043     -3.030862      5.137439
  H      -8.272398     -2.908193      4.729639
  H      -6.999108     -0.907579      3.958253
  H      -5.932703     -1.932480      3.004091
  H      -7.628276     -0.967809      1.502499
  H      -8.940248     -1.536936      2.547529
  H      -6.979859     -3.307286      0.987361
  H      -8.704412     -3.094331      0.641970
  H      -8.443200     -5.203472      1.908228
  H      -9.260512     -4.024723      2.914272
  H      -4.459519     -4.695650      6.972351
  H      -4.085799     -6.373239      7.404799
  H      -2.616311     -5.538352      9.286173
  H      -2.973974     -3.873931      8.810477
  H      -5.056619     -5.939432      9.727873
  H      -5.412148     -4.280061      9.226233
  H      -3.967922     -3.412417     11.105595
  H      -5.369746     -4.376304     11.663373
  H      -1.737621     -7.351547      6.666305
  H      -1.244209     -6.200125      7.879537
  H      -0.253505     -6.002970      4.992998
  H       0.625809     -6.874033      6.248522
  H       1.300158     -4.891733      7.324667
  H       1.041383     -4.225043      5.712230
  H      -0.204528     -2.729982      7.090660
  H      -0.740239     -4.002394      8.178566
  H      -2.582117     -3.138273      6.620253
  H      -1.620020     -3.677153      5.259428
  N      -4.393774     -3.134530      4.946998
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5668092-IIUk/orca E -7159.696873598680
  N      -2.792587     -3.521061      2.471485
  C      -2.196560     -4.435248      1.484551
  C      -2.262217     -5.902410      1.897525
  N      -3.594563     -6.234688      2.389126
  C      -4.656690     -6.156917      1.397290
  C      -5.987974     -5.833389      2.055840
  N      -5.893020     -4.783028      3.080732
  Mo     -4.050905     -4.342862      3.821062
  N      -3.062170     -5.642742      5.003679
  C      -2.926159     -7.040854      4.601466
  C      -3.691517     -7.351349      3.319534
  H      -3.314145     -7.721215      5.382755
  H      -1.862041     -7.310795      4.465987
  H      -4.757866     -7.482789      3.554410
  H      -3.326633     -8.303671      2.883580
  H      -6.655955     -5.527091      1.236373
  H      -6.435947     -6.753397      2.480200
  H      -4.398209     -5.346684      0.702555
  H      -4.749662     -7.088289      0.801823
  H      -1.125906     -4.221129      1.337007
  H      -2.663060     -4.300289      0.490313
  H      -1.549244     -6.077069      2.714897
  H      -1.954494     -6.538699      1.042584
  C      -2.534149     -2.082989      2.137055
  C      -1.036941     -1.855159      1.802630
  C      -0.049457     -2.357561      2.856114
  C       1.402392     -2.210570      2.401054
  C       2.402130     -2.942331      3.275817
  Cl      2.235075     -4.744906      3.109783
  C      -2.934221     -1.156924      3.298766
  C      -2.897572      0.333283      2.949739
  C      -3.795851      0.636985      1.749022
  C      -3.404317     -0.226521      0.549182
  C      -3.411227     -1.715695      0.908778
  C      -7.253325     -4.398441      3.587435
  C      -7.776783     -5.498820      4.553947
  C      -6.915125     -5.753204      5.787532
  C      -7.191801     -7.090679      6.482596
  C      -8.580335     -7.146665      7.090614
  Cl     -8.866664     -8.715505      7.953196
  C      -7.250037     -3.035143      4.304255
  C      -6.959143     -1.856204      3.372011
  C      -7.924615     -1.795332      2.188632
  C      -7.971374     -3.141419      1.462044
  C      -8.298274     -4.263277      2.447430
  C      -2.492820     -5.308440      6.358786
  C      -3.663288     -5.365665      7.366735
  C      -3.388101     -4.912658      8.799982
  C      -4.649759     -4.977826      9.660347
  C      -4.471540     -4.456611     11.072974
  Cl     -3.324531     -5.479382     12.042355
  C      -1.375034     -6.293366      6.781610
  C      -0.047717     -5.992252      6.084556
  C       0.531762     -4.650822      6.584318
  C      -0.578712     -3.737944      7.129853
  C      -1.858232     -3.881361      6.303687
  H      -0.800883     -2.324892      0.833425
  H      -0.878999     -0.779367      1.641346
  H      -0.255146     -3.415015      3.083363
  H      -0.188920     -1.813745      3.803769
  H       1.514268     -2.567815      1.363860
  H       1.689887     -1.144108      2.394640
  H       2.255776     -2.727633      4.342625
  H       3.438227     -2.718430      2.997932
  H      -3.957963     -1.404919      3.603956
  H      -2.307887     -1.371600      4.176716
  H      -1.868497      0.670352      2.737275
  H      -3.232311      0.907585      3.827908
  H      -3.754070      1.706307      1.488708
  H      -4.842336      0.413749      2.024114
  H      -2.403972      0.071396      0.191163
  H      -4.095258     -0.053268     -0.291510
  H      -3.091573     -2.306626      0.036311
  H      -4.442341     -2.027992      1.148463
  H      -8.799576     -5.213190      4.849403
  H      -7.879308     -6.440342      3.986067
  H      -7.028177     -4.930660      6.512624
  H      -5.857227     -5.745607      5.484106
  H      -6.448369     -7.255358      7.277646
  H      -7.078147     -7.915919      5.760143
  H      -9.371010     -7.073727      6.334865
  H      -8.725134     -6.358150      7.840337
  H      -6.529374     -3.035391      5.129785
  H      -8.255135     -2.912364      4.744272
  H      -6.994374     -0.917401      3.947412
  H      -5.929943     -1.947046      2.992763
  H      -7.629985     -0.991046      1.495214
  H      -8.939231     -1.549289      2.549870
  H      -6.992425     -3.332471      0.988758
  H      -8.719355     -3.119727      0.653744
  H      -8.455582     -5.221434      1.931879
  H      -9.259324     -4.032897      2.937359
  H      -4.459963     -4.731941      6.949671
  H      -4.051294     -6.400426      7.382905
  H      -2.607851     -5.529365      9.271666
  H      -3.014872     -3.875211      8.798287
  H      -5.032737     -6.010664      9.700105
  H      -5.443060     -4.364302      9.195573
  H      -4.046377     -3.444880     11.082905
  H      -5.413401     -4.461669     11.633440
  H      -1.685423     -7.334991      6.635032
  H      -1.229661     -6.188675      7.867542
  H      -0.207797     -5.940028      4.994946
  H       0.669351     -6.809347      6.252680
  H       1.288665     -4.828193      7.364196
  H       1.050425     -4.152598      5.751603
  H      -0.248401     -2.687336      7.114477
  H      -0.778007     -3.975978      8.185972
  H      -2.607984     -3.134577      6.594816
  H      -1.613216     -3.665999      5.252441
  N      -4.383047     -3.137242      4.935791
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5668092-IIUk/orca E -7159.697072967615
  N      -2.794625     -3.511132      2.459368
  C      -2.208441     -4.422391      1.463670
  C      -2.258387     -5.888719      1.879822
  N      -3.585134     -6.230178      2.380084
  C      -4.656104     -6.160682      1.396928
  C      -5.982812     -5.845562      2.067276
  N      -5.886651     -4.786634      3.082832
  Mo     -4.040934     -4.340688      3.815815
  N      -3.047247     -5.639533      4.997631
  C      -2.897623     -7.033640      4.586901
  C      -3.668824     -7.347136      3.310834
  H      -3.273343     -7.722080      5.367154
  H      -1.831249     -7.290261      4.443900
  H      -4.732591     -7.483785      3.553685
  H      -3.302332     -8.297422      2.871779
  H      -6.664011     -5.552473      1.253559
  H      -6.417245     -6.766351      2.503705
  H      -4.409574     -5.349494      0.698967
  H      -4.747610     -7.093519      0.803557
  H      -1.142360     -4.199290      1.297035
  H      -2.693115     -4.292962      0.477563
  H      -1.540542     -6.053732      2.695023
  H      -1.949620     -6.525669      1.025910
  C      -2.538154     -2.071830      2.127143
  C      -1.041336     -1.838822      1.794348
  C      -0.051620     -2.339332      2.845099
  C       1.398365     -2.192638      2.384402
  C       2.401414     -2.927341      3.252549
  Cl      2.218966     -4.729657      3.099996
  C      -2.941627     -1.149736      3.290067
  C      -2.904171      0.341688      2.945259
  C      -3.797467      0.650502      1.742269
  C      -3.405036     -0.212027      0.542228
  C      -3.413265     -1.702060      0.898360
  C      -7.247306     -4.403566      3.590525
  C      -7.767931     -5.495614      4.567435
  C      -6.906603     -5.736114      5.803159
  C      -7.203890     -7.049831      6.533300
  C      -8.592265     -7.067910      7.143956
  Cl     -8.900201     -8.606932      8.051896
  C      -7.248794     -3.032699      4.292273
  C      -6.962356     -1.863947      3.346554
  C      -7.927584     -1.819083      2.162146
  C      -7.971431     -3.173571      1.451160
  C      -8.293551     -4.284516      2.449855
  C      -2.482747     -5.314418      6.358053
  C      -3.661008     -5.374287      7.355698
  C      -3.398274     -4.937283      8.795787
  C      -4.667434     -5.017445      9.643695
  C      -4.504697     -4.514415     11.064644
  Cl     -3.361518     -5.544455     12.030751
  C      -1.375044     -6.309869      6.783152
  C      -0.036758     -6.008870      6.107687
  C       0.543272     -4.677214      6.631681
  C      -0.570689     -3.761596      7.165154
  C      -1.838146     -3.891369      6.317945
  H      -0.803823     -2.303041      0.823093
  H      -0.888333     -0.761651      1.636780
  H      -0.255830     -3.395967      3.075359
  H      -0.188520     -1.793260      3.791954
  H       1.505230     -2.546379      1.345554
  H       1.688412     -1.126888      2.380326
  H       2.267844     -2.705151      4.319374
  H       3.436287     -2.712495      2.963274
  H      -3.966009     -1.398916      3.592349
  H      -2.317404     -1.365797      4.169429
  H      -1.874345      0.679329      2.737642
  H      -3.241372      0.912631      3.824648
  H      -3.750082      1.720016      1.483874
  H      -4.845831      0.432212      2.013185
  H      -2.403592      0.085083      0.186642
  H      -4.093643     -0.036744     -0.299894
  H      -3.092065     -2.290044      0.024700
  H      -4.444192     -2.015202      1.136056
  H      -8.790922     -5.207492      4.859754
  H      -7.869816     -6.442815      4.009064
  H      -7.000760     -4.892900      6.506941
  H      -5.849797     -5.755496      5.495926
  H      -6.462199     -7.203846      7.332213
  H      -7.103931     -7.896473      5.834144
  H      -9.383079     -7.005410      6.387492
  H      -8.725017     -6.256303      7.870815
  H      -6.525719     -3.020834      5.115289
  H      -8.253163     -2.908553      4.733491
  H      -7.000419     -0.918701      3.911053
  H      -5.933055     -1.957076      2.968563
  H      -7.634642     -1.021928      1.459917
  H      -8.942642     -1.571049      2.520697
  H      -6.992532     -3.367027      0.978956
  H      -8.720336     -3.163822      0.643608
  H      -8.449489     -5.249261      1.946194
  H      -9.254306     -4.050371      2.938627
  H      -4.451452     -4.734086      6.937456
  H      -4.053594     -6.407428      7.359072
  H      -2.620442     -5.557794      9.266621
  H      -3.027930     -3.898928      8.809926
  H      -5.047737     -6.051906      9.665390
  H      -5.458241     -4.400141      9.179709
  H      -4.084887     -3.500824     11.092079
  H      -5.451604     -4.531595     11.616246
  H      -1.688843     -7.348120      6.620114
  H      -1.243835     -6.218583      7.872076
  H      -0.180841     -5.942996      5.016899
  H       0.673330     -6.832155      6.275319
  H       1.283199     -4.868427      7.424370
  H       1.081952     -4.174947      5.814419
  H      -0.234185     -2.712920      7.163398
  H      -0.788609     -4.006678      8.215878
  H      -2.587137     -3.140354      6.599166
  H      -1.574704     -3.674340      5.271447
  N      -4.371522     -3.137096      4.934075
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5668092-IIUk/orca E -7159.697211982723
  N      -2.808232     -3.502165      2.443280
  C      -2.228822     -4.404867      1.435674
  C      -2.254298     -5.871002      1.851909
  N      -3.573092     -6.232103      2.360901
  C      -4.654988     -6.178751      1.388150
  C      -5.977884     -5.880107      2.072341
  N      -5.885959     -4.807433      3.073970
  Mo     -4.039473     -4.347782      3.803069
  N      -3.035917     -5.642022      4.983048
  C      -2.855363     -7.028920      4.559343
  C      -3.632138     -7.351505      3.290609
  H      -3.206903     -7.732079      5.337301
  H      -1.784086     -7.257573      4.404879
  H      -4.691348     -7.503683      3.543686
  H      -3.256354     -8.295886      2.846330
  H      -6.676233     -5.609997      1.265397
  H      -6.390289     -6.802833      2.525792
  H      -4.427218     -5.365429      0.686029
  H      -4.739260     -7.113900      0.797381
  H      -1.169494     -4.165807      1.249123
  H      -2.734527     -4.282367      0.459288
  H      -1.531335     -6.022826      2.665369
  H      -1.939272     -6.505289      0.998387
  C      -2.547715     -2.059269      2.128980
  C      -1.047351     -1.823577      1.813617
  C      -0.067079     -2.345388      2.861558
  C       1.386120     -2.199829      2.410488
  C       2.383724     -2.946729      3.274660
  Cl      2.181607     -4.747441      3.126830
  C      -2.961265     -1.154130      3.300662
  C      -2.915384      0.342564      2.979625
  C      -3.792072      0.674344      1.770580
  C      -3.392154     -0.173876      0.563035
  C      -3.409103     -1.669046      0.896914
  C      -7.247237     -4.422824      3.582148
  C      -7.765570     -5.500372      4.575094
  C      -6.896025     -5.730396      5.805940
  C      -7.235085     -6.999282      6.594599
  C      -8.613183     -6.935554      7.225191
  Cl     -8.963937     -8.417522      8.209679
  C      -7.246796     -3.042234      4.264033
  C      -6.963648     -1.888083      3.299639
  C      -7.932063     -1.859326      2.117152
  C      -7.980443     -3.224301      1.426583
  C      -8.298555     -4.319162      2.443444
  C      -2.470288     -5.317199      6.344587
  C      -3.649766     -5.379583      7.339999
  C      -3.394619     -4.951597      8.783743
  C      -4.666905     -5.051841      9.624698
  C      -4.515863     -4.566792     11.053092
  Cl     -3.367462     -5.598860     12.010943
  C      -1.361441     -6.311979      6.770962
  C      -0.020381     -6.004683      6.103653
  C       0.553747     -4.674675      6.637523
  C      -0.566659     -3.760870      7.160585
  C      -1.826766     -3.894422      6.303385
  H      -0.802577     -2.267054      0.834680
  H      -0.892490     -0.743280      1.678811
  H      -0.277834     -3.404184      3.077028
  H      -0.206660     -1.810656      3.814745
  H       1.496946     -2.539374      1.367259
  H       1.681862     -1.135554      2.422315
  H       2.257953     -2.721618      4.341814
  H       3.419923     -2.743813      2.981180
  H      -3.989729     -1.404589      3.588278
  H      -2.348071     -1.384993      4.184152
  H      -1.881836      0.680189      2.790514
  H      -3.260974      0.900096      3.864444
  H      -3.732045      1.746925      1.527438
  H      -4.845848      0.462832      2.025694
  H      -2.386086      0.123651      0.220935
  H      -4.071395      0.015903     -0.283618
  H      -3.080644     -2.243960      0.017374
  H      -4.443236     -1.982507      1.119290
  H      -8.784235     -5.200740      4.871437
  H      -7.879253     -6.454060      4.029937
  H      -6.941438     -4.855959      6.475964
  H      -5.846142     -5.806677      5.484285
  H      -6.487679     -7.147994      7.389686
  H      -7.179511     -7.879019      5.932466
  H      -9.413737     -6.878553      6.478583
  H      -8.704118     -6.086328      7.914599
  H      -6.517953     -3.017663      5.082113
  H      -8.248414     -2.911834      4.709591
  H      -6.997877     -0.934228      3.849857
  H      -5.935976     -1.989325      2.919740
  H      -7.640374     -1.072513      1.402760
  H      -8.945641     -1.604354      2.475502
  H      -7.004107     -3.425782      0.952270
  H      -8.733293     -3.226497      0.622548
  H      -8.459786     -5.291541      1.956335
  H      -9.256374     -4.075157      2.933483
  H      -4.438784     -4.737745      6.922371
  H      -4.043170     -6.412721      7.337514
  H      -2.612873     -5.569259      9.252108
  H      -3.033449     -3.910083      8.808714
  H      -5.040728     -6.089198      9.629037
  H      -5.459898     -4.433757      9.165145
  H      -4.106197     -3.549585     11.096813
  H      -5.465261     -4.600617     11.599805
  H      -1.671051     -7.350522      6.602275
  H      -1.236934     -6.224848      7.861001
  H      -0.159276     -5.934113      5.012595
  H       0.691377     -6.827101      6.269440
  H       1.282673     -4.868975      7.439717
  H       1.103906     -4.169847      5.828759
  H      -0.232853     -2.711360      7.161372
  H      -0.793269     -4.005924      8.209505
  H      -2.579114     -3.142426      6.572984
  H      -1.554171     -3.682371      5.257933
  N      -4.375612     -3.151611      4.926516
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5668092-IIUk/orca E -7159.697278003082
  N      -2.808474     -3.496441      2.434657
  C      -2.239827     -4.394986      1.417578
  C      -2.254750     -5.861191      1.831282
  N      -3.567710     -6.229378      2.351690
  C      -4.659143     -6.183369      1.388645
  C      -5.976154     -5.889908      2.085766
  N      -5.879698     -4.808672      3.077335
  Mo     -4.028700     -4.349286      3.800552
  N      -3.018966     -5.645553      4.973745
  C      -2.824530     -7.028274      4.540562
  C      -3.608615     -7.353194      3.277299
  H      -3.161769     -7.739440      5.316894
  H      -1.751752     -7.243463      4.377207
  H      -4.664140     -7.515962      3.539223
  H      -3.228457     -8.292205      2.825305
  H      -6.687846     -5.632921      1.286311
  H      -6.375561     -6.811815      2.552679
  H      -4.442584     -5.370008      0.682711
  H      -4.743077     -7.120084      0.800488
  H      -1.184966     -4.149142      1.216308
  H      -2.761475     -4.273989      0.449063
  H      -1.525142     -6.010532      2.639349
  H      -1.944018     -6.493836      0.975067
  C      -2.549132     -2.053634      2.116679
  C      -1.048907     -1.821774      1.797905
  C      -0.068120     -2.336915      2.848022
  C       1.384719     -2.194528      2.395389
  C       2.386526     -2.920118      3.272700
  Cl      2.188250     -4.724595      3.171291
  C      -2.959984     -1.142586      3.284509
  C      -2.909968      0.352709      2.956790
  C      -3.785447      0.681524      1.745956
  C      -3.389592     -0.174174      0.542396
  C      -3.408886     -1.668142      0.882515
  C      -7.239565     -4.425283      3.592263
  C      -7.753983     -5.503717      4.584884
  C      -6.879010     -5.741190      5.809745
  C      -7.249190     -6.985856      6.623195
  C      -8.614873     -6.866002      7.272290
  Cl     -8.995375     -8.314494      8.295023
  C      -7.239217     -3.044488      4.273940
  C      -6.959029     -1.890791      3.308601
  C      -7.930826     -1.861910      2.128928
  C      -7.980008     -3.226940      1.438461
  C      -8.294228     -4.322369      2.455701
  C      -2.464363     -5.325547      6.342599
  C      -3.653811     -5.394665      7.325582
  C      -3.414531     -4.975808      8.775040
  C      -4.694547     -5.087578      9.602675
  C      -4.557453     -4.623983     11.039469
  Cl     -3.418132     -5.670257     11.993102
  C      -1.355921     -6.318204      6.777196
  C      -0.008610     -6.001730      6.126887
  C       0.554074     -4.673486      6.675767
  C      -0.576899     -3.764616      7.185575
  C      -1.825681     -3.900986      6.312449
  H      -0.805601     -2.270717      0.820941
  H      -0.893391     -0.742328      1.656488
  H      -0.277966     -3.393893      3.071943
  H      -0.207509     -1.794597      3.797094
  H       1.497120     -2.550012      1.357594
  H       1.676553     -1.128929      2.390057
  H       2.266225     -2.668900      4.334715
  H       3.421056     -2.723150      2.969220
  H      -3.989152     -1.388470      3.572934
  H      -2.348493     -1.371605      4.169595
  H      -1.875327      0.686654      2.766465
  H      -3.253651      0.915361      3.839167
  H      -3.719816      1.752521      1.496807
  H      -4.840246      0.477421      2.001958
  H      -2.383746      0.119703      0.196536
  H      -4.070004      0.012684     -0.303993
  H      -3.080336     -2.247225      0.005414
  H      -4.443994     -1.979374      1.104144
  H      -8.769858     -5.200579      4.887688
  H      -7.875222     -6.455981      4.038397
  H      -6.890102     -4.856000      6.467004
  H      -5.834977     -5.853720      5.480063
  H      -6.496046     -7.145501      7.410644
  H      -7.231440     -7.877978      5.975802
  H      -9.425249     -6.800656      6.537090
  H      -8.668785     -5.999221      7.943604
  H      -6.508483     -3.018524      5.090483
  H      -8.239963     -2.914984      4.721643
  H      -6.988813     -0.936419      3.858279
  H      -5.933066     -1.994292      2.925469
  H      -7.642980     -1.074020      1.414129
  H      -8.943565     -1.608319      2.490956
  H      -7.005101     -3.427621      0.960734
  H      -8.735293     -3.229875      0.636569
  H      -8.455768     -5.295201      1.969312
  H      -9.251200     -4.079692      2.948209
  H      -4.439137     -4.751202      6.903444
  H      -4.046789     -6.428140      7.312834
  H      -2.634710     -5.593665      9.246375
  H      -3.057718     -3.933010      8.811935
  H      -5.069784     -6.124261      9.587231
  H      -5.483088     -4.462215      9.145023
  H      -4.148555     -3.607478     11.103025
  H      -5.512056     -4.666030     11.576569
  H      -1.659129     -7.357293      6.601606
  H      -1.244936     -6.234864      7.868951
  H      -0.136833     -5.924615      5.034953
  H       0.705138     -6.822267      6.293828
  H       1.269182     -4.870896      7.489712
  H       1.117732     -4.163481      5.879513
  H      -0.247226     -2.713805      7.192745
  H      -0.816603     -4.012127      8.231102
  H      -2.584573     -3.152506      6.574220
  H      -1.541650     -3.683806      5.271071
  N      -4.361433     -3.159642      4.931441
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5668092-IIUk/orca E -7159.697352316923
  N      -2.814210     -3.497685      2.426699
  C      -2.253385     -4.390905      1.400609
  C      -2.255914     -5.857283      1.813427
  N      -3.562142     -6.233896      2.346013
  C      -4.661019     -6.200075      1.390711
  C      -5.974507     -5.911394      2.096349
  N      -5.876977     -4.820054      3.076105
  Mo     -4.024968     -4.356820      3.796147
  N      -3.005328     -5.648535      4.965851
  C      -2.796213     -7.028283      4.528861
  C      -3.584127     -7.360379      3.269655
  H      -3.119636     -7.744864      5.305532
  H      -1.721823     -7.230401      4.358941
  H      -4.635941     -7.536331      3.538358
  H      -3.196073     -8.293699      2.812756
  H      -6.695450     -5.668242      1.300848
  H      -6.362230     -6.831893      2.576034
  H      -4.455525     -5.388705      0.679028
  H      -4.742127     -7.140266      0.807908
  H      -1.202711     -4.139135      1.187221
  H      -2.788179     -4.271928      0.438902
  H      -1.518214     -6.003328      2.614784
  H      -1.949599     -6.487953      0.954186
  C      -2.555891     -2.053097      2.119242
  C      -1.055582     -1.817838      1.802726
  C      -0.076839     -2.348553      2.847473
  C       1.377205     -2.197781      2.402664
  C       2.378030     -2.924130      3.280138
  Cl      2.188595     -4.728962      3.169048
  C      -2.967251     -1.152881      3.295358
  C      -2.921884      0.345285      2.981149
  C      -3.799837      0.681540      1.773966
  C      -3.403333     -0.162275      0.562104
  C      -3.416975     -1.659288      0.888780
  C      -7.236285     -4.429138      3.585859
  C      -7.756246     -5.499268      4.584123
  C      -6.883230     -5.733144      5.810980
  C      -7.280062     -6.951784      6.651396
  C      -8.634991     -6.781165      7.311507
  Cl     -9.040401     -8.193865      8.373827
  C      -7.234030     -3.042584      4.256574
  C      -6.944750     -1.898029      3.282550
  C      -7.912886     -1.874686      2.099811
  C      -7.964236     -3.245081      1.420012
  C      -8.286509     -4.331442      2.444601
  C      -2.453369     -5.326912      6.335793
  C      -3.644082     -5.405025      7.316682
  C      -3.411364     -4.990070      8.768498
  C      -4.693638     -5.113344      9.591202
  C      -4.562074     -4.664481     11.033154
  Cl     -3.423313     -5.718106     11.979525
  C      -1.339596     -6.313598      6.770597
  C       0.007172     -5.985372      6.124497
  C       0.560770     -4.657085      6.681093
  C      -0.577660     -3.754836      7.187037
  C      -1.822654     -3.898701      6.309807
  H      -0.812266     -2.254306      0.820004
  H      -0.898352     -0.736966      1.675828
  H      -0.285667     -3.409113      3.053695
  H      -0.220195     -1.821444      3.804569
  H       1.495768     -2.545321      1.362847
  H       1.664299     -1.130726      2.406573
  H       2.253110     -2.678574      4.343004
  H       3.412697     -2.721589      2.980734
  H      -3.995831     -1.404105      3.581825
  H      -2.354613     -1.388674      4.177834
  H      -1.888434      0.684027      2.792991
  H      -3.266499      0.899449      3.868503
  H      -3.736918      1.754753      1.533576
  H      -4.854036      0.472747      2.029488
  H      -2.399695      0.138611      0.215987
  H      -4.086882      0.029303     -0.280714
  H      -3.086670     -2.229478      0.006421
  H      -4.451548     -1.975753      1.106566
  H      -8.771126     -5.190108      4.884377
  H      -7.881293     -6.454766      4.043922
  H      -6.872819     -4.836138      6.451719
  H      -5.842811     -5.874679      5.481520
  H      -6.524080     -7.116022      7.435261
  H      -7.292454     -7.856548      6.021644
  H      -9.451948     -6.712795      6.583972
  H      -8.658295     -5.896977      7.961701
  H      -6.507279     -3.012618      5.076552
  H      -8.236446     -2.905581      4.698160
  H      -6.969721     -0.938643      3.823683
  H      -5.918347     -2.011116      2.902753
  H      -7.620615     -1.093150      1.379840
  H      -8.925977     -1.615287      2.456764
  H      -6.988442     -3.453289      0.947309
  H      -8.716691     -3.251601      0.615381
  H      -8.448981     -5.307741      1.965287
  H      -9.244755     -4.082216      2.931279
  H      -4.431627     -4.764072      6.894945
  H      -4.031730     -6.440490      7.299456
  H      -2.628926     -5.604581      9.239835
  H      -3.061492     -3.945092      8.811191
  H      -5.066873     -6.150479      9.563621
  H      -5.482461     -4.485231      9.137715
  H      -4.155868     -3.647723     11.109079
  H      -5.518219     -4.714462     11.566848
  H      -1.635043     -7.354477      6.592252
  H      -1.232337     -6.232005      7.862836
  H      -0.120454     -5.903021      5.032832
  H       0.725933     -6.802227      6.287870
  H       1.270976     -4.854593      7.499408
  H       1.128059     -4.142076      5.890599
  H      -0.254443     -2.702008      7.195425
  H      -0.819746     -4.003575      8.231761
  H      -2.586909     -3.155575      6.571476
  H      -1.537654     -3.677073      5.269766
  N      -4.359313     -3.167589      4.927500
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5668092-IIUk/orca E -7159.697516334708
  N      -2.832717     -3.495466      2.415099
  C      -2.287374     -4.377129      1.370503
  C      -2.260447     -5.843580      1.780609
  N      -3.551828     -6.240456      2.336280
  C      -4.663690     -6.235792      1.395168
  C      -5.971284     -5.959648      2.116015
  N      -5.878119     -4.845302      3.069476
  Mo     -4.027627     -4.369839      3.787616
  N      -2.988974     -5.650280      4.952963
  C      -2.743832     -7.021993      4.508412
  C      -3.533949     -7.371561      3.255384
  H      -3.038673     -7.750577      5.284548
  H      -1.665444     -7.193312      4.328312
  H      -4.577643     -7.578338      3.534327
  H      -3.125189     -8.291290      2.789421
  H      -6.709355     -5.749861      1.327104
  H      -6.331602     -6.877152      2.622403
  H      -4.482523     -5.429504      0.670850
  H      -4.735440     -7.184208      0.824748
  H      -1.246141     -4.111160      1.131455
  H      -2.849052     -4.263557      0.423617
  H      -1.505778     -5.981211      2.567770
  H      -1.961662     -6.469044      0.914883
  C      -2.566327     -2.048356      2.130190
  C      -1.063910     -1.817638      1.816432
  C      -0.089392     -2.385173      2.847066
  C       1.366366     -2.223940      2.413244
  C       2.364770     -2.956767      3.287235
  Cl      2.183289     -4.760983      3.155164
  C      -2.969351     -1.163266      3.320814
  C      -2.916638      0.338985      3.029816
  C      -3.796020      0.697027      1.829909
  C      -3.406589     -0.129327      0.603746
  C      -3.425947     -1.631184      0.906726
  C      -7.238000     -4.442682      3.568774
  C      -7.763593     -5.495606      4.581600
  C      -6.884030     -5.723464      5.804742
  C      -7.325834     -6.885380      6.701857
  C      -8.646308     -6.609036      7.395006
  Cl     -9.089960     -7.945206      8.537683
  C      -7.233780     -3.045211      4.217383
  C      -6.932669     -1.918188      3.225949
  C      -7.895586     -1.908685      2.038971
  C      -7.950234     -3.289894      1.381407
  C      -8.284252     -4.356937      2.422466
  C      -2.442598     -5.323459      6.324290
  C      -3.632106     -5.430505      7.304109
  C      -3.411923     -5.022185      8.759874
  C      -4.693910     -5.182556      9.576997
  C      -4.573371     -4.759590     11.027635
  Cl     -3.419522     -5.812417     11.956900
  C      -1.310061     -6.290733      6.754035
  C       0.030086     -5.928780      6.111541
  C       0.558625     -4.598591      6.684796
  C      -0.598579     -3.718112      7.188175
  C      -1.837907     -3.883670      6.306916
  H      -0.825431     -2.231057      0.822435
  H      -0.896107     -0.735523      1.717572
  H      -0.300795     -3.451593      3.017012
  H      -0.235480     -1.889578      3.820581
  H       1.492307     -2.556726      1.369428
  H       1.648710     -1.155510      2.434065
  H       2.234655     -2.722936      4.352161
  H       3.399734     -2.747687      2.993196
  H      -3.998999     -1.413047      3.604681
  H      -2.356285     -1.416876      4.197956
  H      -1.881882      0.675451      2.844711
  H      -3.256908      0.881984      3.925702
  H      -3.728209      1.773426      1.605211
  H      -4.850763      0.489135      2.084983
  H      -2.403414      0.173614      0.257818
  H      -4.093473      0.077745     -0.232770
  H      -3.097763     -2.188576      0.015472
  H      -4.462648     -1.946423      1.117129
  H      -8.773746     -5.173805      4.885081
  H      -7.900976     -6.456896      4.054813
  H      -6.821858     -4.804376      6.409923
  H      -5.856311     -5.925091      5.467774
  H      -6.556740     -7.062968      7.470053
  H      -7.409166     -7.811087      6.108825
  H      -9.483532     -6.529178      6.692129
  H      -8.597641     -5.695207      8.001673
  H      -6.513029     -3.005044      5.042172
  H      -8.238898     -2.896438      4.649071
  H      -6.950531     -0.949412      3.750405
  H      -5.906001     -2.046221      2.851212
  H      -7.597014     -1.139919      1.307815
  H      -8.909206     -1.639480      2.387160
  H      -6.973299     -3.512110      0.917374
  H      -8.698849     -3.305496      0.573168
  H      -8.451087     -5.340007      1.958873
  H      -9.242981     -4.094390      2.901136
  H      -4.430905     -4.801395      6.885948
  H      -3.999784     -6.473159      7.278239
  H      -2.616305     -5.621659      9.228681
  H      -3.087305     -3.969490      8.813182
  H      -5.050257     -6.224865      9.528720
  H      -5.492595     -4.559705      9.133398
  H      -4.184748     -3.737746     11.125316
  H      -5.529846     -4.836198     11.557652
  H      -1.582783     -7.336796      6.569450
  H      -1.206395     -6.213623      7.847087
  H      -0.101284     -5.833859      5.021270
  H       0.764775     -6.733666      6.263007
  H       1.263146     -4.793553      7.508803
  H       1.126751     -4.068407      5.904911
  H      -0.295450     -2.659296      7.199373
  H      -0.839775     -3.972627      8.231739
  H      -2.616630     -3.157000      6.572282
  H      -1.556230     -3.650224      5.268650
  N      -4.372592     -3.184187      4.919848
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5668092-IIUk/orca E -7159.697605250008
  N      -2.852289     -3.495295      2.405349
  C      -2.321933     -4.365256      1.342992
  C      -2.266275     -5.831498      1.749729
  N      -3.542449     -6.247988      2.328100
  C      -4.665784     -6.273424      1.400679
  C      -5.967771     -6.009086      2.135798
  N      -5.880291     -4.871641      3.061821
  Mo     -4.032380     -4.384203      3.779523
  N      -2.974584     -5.652513      4.940207
  C      -2.693298     -7.015452      4.489003
  C      -3.484334     -7.383157      3.241624
  H      -2.959330     -7.754751      5.264640
  H      -1.611750     -7.155923      4.299384
  H      -4.518869     -7.621687      3.529999
  H      -3.054376     -8.288067      2.766229
  H      -6.721361     -5.833375      1.353694
  H      -6.300644     -6.922118      2.668671
  H      -4.508661     -5.473251      0.663690
  H      -4.727090     -7.230122      0.843184
  H      -1.290516     -4.085479      1.080020
  H      -2.908818     -4.257244      0.410914
  H      -1.495000     -5.961211      2.522252
  H      -1.975568     -6.451833      0.877523
  C      -2.577298     -2.046156      2.144862
  C      -1.072867     -1.820162      1.832970
  C      -0.102436     -2.426026      2.847572
  C       1.355057     -2.253021      2.426109
  C       2.350855     -2.991697      3.297187
  Cl      2.180858     -4.795079      3.141057
  C      -2.970241     -1.177821      3.351299
  C      -2.910301      0.328278      3.085533
  C      -3.793043      0.708931      1.895010
  C      -3.412119     -0.097605      0.652990
  C      -3.436600     -1.604156      0.930314
  C      -7.240614     -4.456126      3.549440
  C      -7.771773     -5.490315      4.577929
  C      -6.885556     -5.708689      5.798058
  C      -7.365897     -6.809060      6.751964
  C      -8.644936     -6.428841      7.472830
  Cl     -9.116700     -7.682402      8.694736
  C      -7.233940     -3.047327      4.174365
  C      -6.920242     -1.939053      3.164786
  C      -7.878197     -1.944342      1.974022
  C      -7.936563     -3.336568      1.340031
  C      -8.282871     -4.382837      2.398166
  C      -2.433429     -5.319107      6.311826
  C      -3.619888     -5.456551      7.291821
  C      -3.412221     -5.054780      8.751255
  C      -4.693315     -5.253110      9.561849
  C      -4.583507     -4.857595     11.020983
  Cl     -3.414743     -5.909927     11.932496
  C      -1.280677     -6.264790      6.735087
  C       0.049986     -5.867070      6.093123
  C       0.553071     -4.534696      6.680962
  C      -0.622244     -3.677518      7.184202
  C      -1.857009     -3.867363      6.301888
  H      -0.839915     -2.209239      0.827685
  H      -0.893759     -0.737675      1.763463
  H      -0.315507     -3.497614      2.978660
  H      -0.252079     -1.964836      3.837451
  H       1.489533     -2.570585      1.378571
  H       1.631309     -1.183148      2.464428
  H       2.213411     -2.771417      4.364131
  H       3.386137     -2.773965      3.010407
  H      -4.000714     -1.426153      3.633313
  H      -2.355901     -1.450703      4.221644
  H      -1.874552      0.662747      2.902278
  H      -3.245015      0.858982      3.990820
  H      -3.721340      1.788595      1.687374
  H      -4.847889      0.500563      2.151087
  H      -2.410106      0.208443      0.306127
  H      -4.103750      0.125725     -0.175508
  H      -3.111430     -2.147541      0.029398
  H      -4.475305     -1.918205      1.133821
  H      -8.777638     -5.156670      4.883491
  H      -7.920129     -6.458205      4.066441
  H      -6.774305     -4.770330      6.364984
  H      -5.872464     -5.967587      5.457019
  H      -6.584444     -6.999712      7.504748
  H      -7.519005     -7.750721      6.199070
  H      -9.501731     -6.336899      6.795501
  H      -8.524833     -5.490955      8.031339
  H      -6.519767     -2.996289      5.004229
  H      -8.241904     -2.886244      4.595075
  H      -6.929983     -0.960746      3.671492
  H      -5.893541     -2.082764      2.795121
  H      -7.573410     -1.189200      1.231205
  H      -8.892229     -1.665197      2.313179
  H      -6.958689     -3.573476      0.885153
  H      -8.681374     -3.361765      0.528348
  H      -8.454514     -5.372685      1.951271
  H      -9.241959     -4.106313      2.868181
  H      -4.430832     -4.840616      6.877686
  H      -3.965821     -6.506483      7.257710
  H      -2.603346     -5.638132      9.217897
  H      -3.113911     -3.994834      8.815208
  H      -5.032458     -6.299993      9.491938
  H      -5.501936     -4.635770      9.128414
  H      -4.212536     -3.831535     11.141422
  H      -5.539913     -4.961125     11.546622
  H      -1.529245     -7.316081      6.545350
  H      -1.178559     -6.191563      7.828705
  H      -0.088752     -5.760145      5.004772
  H       0.802028     -6.658233      6.231051
  H       1.254310     -4.726045      7.508817
  H       1.118917     -3.988970      5.909928
  H      -0.340837     -2.612665      7.196469
  H      -0.859457     -3.937060      8.227478
  H      -2.650453     -3.158862      6.572909
  H      -1.581769     -3.621565      5.264853
  N      -4.389302     -3.201909      4.911997
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5668092-IIUk/orca E -7159.697692777544
  N      -2.851480     -3.494869      2.413887
  C      -2.320639     -4.366054      1.352968
  C      -2.268332     -5.833235      1.757253
  N      -3.545642     -6.246458      2.334586
  C      -4.666139     -6.269629      1.402499
  C      -5.969671     -6.002539      2.133525
  N      -5.882370     -4.867391      3.062583
  Mo     -4.036681     -4.383015      3.785946
  N      -2.983989     -5.654452      4.949693
  C      -2.709496     -7.018678      4.499697
  C      -3.493515     -7.382258      3.246950
  H      -2.986311     -7.756336      5.273984
  H      -1.628073     -7.166510      4.316884
  H      -4.529811     -7.620182      3.528085
  H      -3.061263     -8.286180      2.771873
  H      -6.720448     -5.823028      1.348956
  H      -6.305979     -6.916101      2.662995
  H      -4.504962     -5.470335      0.665614
  H      -4.728248     -7.226584      0.845477
  H      -1.287564     -4.088368      1.092346
  H      -2.904648     -4.255388      0.419471
  H      -1.495158     -5.966218      2.527013
  H      -1.981914     -6.452896      0.883165
  C      -2.572843     -2.046904      2.145214
  C      -1.069011     -1.824734      1.827528
  C      -0.090647     -2.425214      2.835624
  C       1.361993     -2.238996      2.400918
  C       2.373294     -2.964503      3.265756
  Cl      2.223976     -4.769718      3.108390
  C      -2.962553     -1.170136      3.346954
  C      -2.901068      0.334192      3.069434
  C      -3.785640      0.708242      1.878599
  C      -3.405319     -0.105610      0.641324
  C      -3.431706     -1.610388      0.928237
  C      -7.243558     -4.456493      3.550265
  C      -7.778487     -5.500362      4.567079
  C      -6.893476     -5.736413      5.785012
  C      -7.373403     -6.854574      6.717522
  C      -8.647579     -6.483209      7.452448
  Cl     -9.120420     -7.759546      8.650166
  C      -7.238651     -3.055567      4.191559
  C      -6.919575     -1.936373      3.197786
  C      -7.871368     -1.927460      2.001896
  C      -7.928136     -3.312425      1.351800
  C      -8.281516     -4.369708      2.396599
  C      -2.443011     -5.319867      6.322222
  C      -3.630881     -5.449788      7.301476
  C      -3.416428     -5.040749      8.757972
  C      -4.694521     -5.222590      9.576982
  C      -4.572438     -4.820804     11.033342
  Cl     -3.409855     -5.881344     11.942914
  C      -1.292900     -6.267055      6.752292
  C       0.039015     -5.881814      6.107372
  C       0.547374     -4.548027      6.688528
  C      -0.624415     -3.683411      7.186359
  C      -1.862579     -3.870273      6.307232
  H      -0.841397     -2.218252      0.823132
  H      -0.889609     -0.742557      1.752714
  H      -0.295780     -3.498953      2.965728
  H      -0.236767     -1.968084      3.827704
  H       1.490210     -2.560979      1.354092
  H       1.627508     -1.166546      2.430860
  H       2.238569     -2.746983      4.333204
  H       3.404167     -2.733212      2.974075
  H      -3.992541     -1.415024      3.633901
  H      -2.346319     -1.437553      4.217643
  H      -1.865501      0.666167      2.880955
  H      -3.233237      0.871503      3.971738
  H      -3.716003      1.786747      1.665219
  H      -4.839192      0.499132      2.137200
  H      -2.402888      0.196963      0.292846
  H      -4.096975      0.113884     -0.188058
  H      -3.106891     -2.160104      0.030926
  H      -4.469963     -1.921977      1.133545
  H      -8.783645     -5.167315      4.874730
  H      -7.928193     -6.462134      4.045011
  H      -6.784754     -4.806378      6.367048
  H      -5.878737     -5.988162      5.441758
  H      -6.589360     -7.065030      7.461290
  H      -7.534244     -7.783797      6.146610
  H      -9.506878     -6.372824      6.781076
  H      -8.521226     -5.558292      8.029973
  H      -6.530173     -3.014019      5.026380
  H      -8.249411     -2.899253      4.607223
  H      -6.932299     -0.964361      3.716290
  H      -5.891027     -2.075057      2.832579
  H      -7.562066     -1.164320      1.269314
  H      -8.886933     -1.651477      2.338749
  H      -6.948059     -3.546313      0.900753
  H      -8.668173     -3.327282      0.535800
  H      -8.453059     -5.354062      1.937305
  H      -9.241848     -4.096905      2.865931
  H      -4.440874     -4.833275      6.885072
  H      -3.980535     -6.498528      7.272497
  H      -2.610770     -5.627503      9.225837
  H      -3.109730     -3.982808      8.812597
  H      -5.043564     -6.266498      9.515551
  H      -5.499586     -4.600089      9.144929
  H      -4.189813     -3.798280     11.146495
  H      -5.526937     -4.911496     11.564664
  H      -1.545997     -7.317986      6.570918
  H      -1.189138     -6.185404      7.845211
  H      -0.098615     -5.780751      5.018778
  H       0.786969     -6.675949      6.249970
  H       1.247778     -4.737400      7.517191
  H       1.115347     -4.008264      5.915171
  H      -0.338043     -2.620001      7.191934
  H      -0.861477     -3.936177      8.231266
  H      -2.652351     -3.158008      6.579001
  H      -1.589867     -3.628418      5.268704
  N      -4.396873     -3.202562      4.918688
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5668092-IIUk/orca E -7159.697739625960
  N      -2.858563     -3.493300      2.406137
  C      -2.335483     -4.362624      1.339673
  C      -2.275989     -5.830142      1.741831
  N      -3.547485     -6.246271      2.329702
  C      -4.672452     -6.277240      1.402830
  C      -5.972736     -6.011007      2.139757
  N      -5.884867     -4.869664      3.061433
  Mo     -4.039113     -4.382884      3.781328
  N      -2.980864     -5.652233      4.942701
  C      -2.700363     -7.014762      4.492482
  C      -3.483971     -7.382977      3.240443
  H      -2.972768     -7.753530      5.267363
  H      -1.618319     -7.157778      4.308632
  H      -4.517841     -7.630667      3.522539
  H      -3.044554     -8.281913      2.762656
  H      -6.728410     -5.840095      1.358304
  H      -6.301012     -6.923294      2.676373
  H      -4.517852     -5.481231      0.660994
  H      -4.734013     -7.237370      0.851322
  H      -1.305463     -4.082973      1.069673
  H      -2.928243     -4.252478      0.411747
  H      -1.494124     -5.963864      2.502743
  H      -1.998167     -6.447871      0.863519
  C      -2.573353     -2.045579      2.141597
  C      -1.067089     -1.828295      1.832209
  C      -0.097064     -2.443413      2.839705
  C       1.359170     -2.245985      2.422630
  C       2.364955     -2.967638      3.297227
  Cl      2.234056     -4.773032      3.125802
  C      -2.964280     -1.169807      3.343958
  C      -2.899151      0.334823      3.069032
  C      -3.779773      0.712112      1.876401
  C      -3.394142     -0.098093      0.638348
  C      -3.424796     -1.603532      0.921199
  C      -7.245693     -4.458005      3.549987
  C      -7.777416     -5.500989      4.569878
  C      -6.885477     -5.740452      5.782505
  C      -7.367864     -6.853468      6.720297
  C      -8.620371     -6.460784      7.480839
  Cl     -9.092802     -7.730879      8.685258
  C      -7.241065     -3.056293      4.189847
  C      -6.921846     -1.937942      3.195168
  C      -7.872562     -1.931099      1.998348
  C      -7.930014     -3.317485      1.351150
  C      -8.285906     -4.371553      2.398450
  C      -2.444136     -5.318077      6.316784
  C      -3.633796     -5.453624      7.293429
  C      -3.421315     -5.044033      8.750210
  C      -4.699668     -5.223963      9.569208
  C      -4.574964     -4.828146     11.027018
  Cl     -3.417279     -5.898035     11.931985
  C      -1.292350     -6.263155      6.745918
  C       0.039522     -5.873169      6.103374
  C       0.544646     -4.540976      6.691203
  C      -0.630106     -3.678055      7.185852
  C      -1.867484     -3.866834      6.305610
  H      -0.836518     -2.214325      0.825531
  H      -0.880950     -0.746492      1.768311
  H      -0.301151     -3.519812      2.948192
  H      -0.254264     -2.005027      3.838535
  H       1.501475     -2.564568      1.376577
  H       1.616416     -1.171659      2.458337
  H       2.212617     -2.758533      4.363990
  H       3.397713     -2.725047      3.021838
  H      -3.995346     -1.413206      3.628403
  H      -2.350128     -1.440229      4.215182
  H      -1.862548      0.665418      2.883797
  H      -3.233287      0.871490      3.971026
  H      -3.710942      1.791372      1.666657
  H      -4.833795      0.500056      2.130647
  H      -2.389546      0.204121      0.295699
  H      -4.081933      0.125013     -0.193338
  H      -3.095570     -2.151684      0.024587
  H      -4.464991     -1.913788      1.118896
  H      -8.780461     -5.167133      4.883498
  H      -7.930865     -6.462530      4.048596
  H      -6.767073     -4.810183      6.362257
  H      -5.874597     -5.998941      5.433117
  H      -6.574209     -7.080841      7.448548
  H      -7.555909     -7.777683      6.149537
  H      -9.490814     -6.332637      6.827129
  H      -8.464858     -5.539902      8.057901
  H      -6.534858     -3.013226      5.026507
  H      -8.253029     -2.900051      4.602759
  H      -6.935328     -0.965307      3.712542
  H      -5.892827     -2.075678      2.831136
  H      -7.562291     -1.169745      1.264245
  H      -8.888433     -1.654041      2.333409
  H      -6.949590     -3.554727      0.902643
  H      -8.669079     -3.332981      0.534265
  H      -8.460738     -5.356081      1.941079
  H      -9.244986     -4.095732      2.868566
  H      -4.445334     -4.839253      6.876708
  H      -3.980121     -6.503376      7.262408
  H      -2.616377     -5.630488      9.219685
  H      -3.114775     -3.985981      8.803668
  H      -5.052583     -6.266287      9.504901
  H      -5.502802     -4.597082      9.139801
  H      -4.187258     -3.807944     11.144114
  H      -5.529724     -4.916250     11.558321
  H      -1.542940     -7.314680      6.562579
  H      -1.189700     -6.182750      7.839001
  H      -0.097244     -5.767198      5.015027
  H       0.788714     -6.666648      6.243005
  H       1.241117     -4.732536      7.522695
  H       1.116516     -3.998587      5.922748
  H      -0.345695     -2.614055      7.190726
  H      -0.868261     -3.930159      8.230667
  H      -2.658731     -3.157092      6.579850
  H      -1.596071     -3.621974      5.267455
  N      -4.399411     -3.202248      4.913404
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5668092-IIUk/orca E -7159.697767055310
  N      -2.865267     -3.492628      2.403168
  C      -2.349199     -4.357448      1.329682
  C      -2.280775     -5.826258      1.727108
  N      -3.546686     -6.247396      2.323536
  C      -4.675952     -6.284416      1.401726
  C      -5.973362     -6.021686      2.145208
  N      -5.885013     -4.876406      3.062153
  Mo     -4.039492     -4.387919      3.779982
  N      -2.976509     -5.658145      4.937429
  C      -2.690273     -7.017612      4.482638
  C      -3.473096     -7.386580      3.230374
  H      -2.959122     -7.759800      5.255420
  H      -1.607693     -7.155420      4.297586
  H      -4.504693     -7.643645      3.512293
  H      -3.026968     -8.279792      2.748214
  H      -6.734166     -5.856986      1.367575
  H      -6.293983     -6.933949      2.686419
  H      -4.527856     -5.489666      0.657398
  H      -4.736382     -7.246222      0.853218
  H      -1.323159     -4.072606      1.049654
  H      -2.951615     -4.247596      0.408081
  H      -1.491491     -5.960852      2.480230
  H      -2.009773     -6.440334      0.844112
  C      -2.578628     -2.044620      2.143747
  C      -1.071895     -1.827383      1.837154
  C      -0.103725     -2.450354      2.841130
  C       1.353066     -2.236508      2.434823
  C       2.360489     -2.945563      3.317973
  Cl      2.253695     -4.752251      3.145201
  C      -2.971333     -1.172872      3.348338
  C      -2.908604      0.332602      3.078319
  C      -3.788854      0.711790      1.886212
  C      -3.398264     -0.092533      0.645886
  C      -3.427878     -1.598744      0.923364
  C      -7.244951     -4.458922      3.547319
  C      -7.778619     -5.492930      4.575499
  C      -6.884920     -5.725308      5.788436
  C      -7.369438     -6.829030      6.736133
  C      -8.603185     -6.414162      7.514927
  Cl     -9.080338     -7.675085      8.727050
  C      -7.237093     -3.052154      4.176425
  C      -6.914022     -1.941977      3.173326
  C      -7.863012     -1.942564      1.975190
  C      -7.924054     -3.334109      1.339469
  C      -8.285173     -4.377846      2.395456
  C      -2.440498     -5.327161      6.312694
  C      -3.631768     -5.464914      7.287121
  C      -3.422530     -5.054512      8.743858
  C      -4.703659     -5.229159      9.559599
  C      -4.579353     -4.836945     11.018489
  Cl     -3.430769     -5.916440     11.923392
  C      -1.289164     -6.272553      6.741896
  C       0.044400     -5.881863      6.103190
  C       0.548790     -4.552623      6.698059
  C      -0.627403     -3.688163      7.186881
  C      -1.863536     -3.876067      6.304317
  H      -0.840552     -2.207070      0.828173
  H      -0.883893     -0.745438      1.780911
  H      -0.301645     -3.529399      2.931453
  H      -0.269572     -2.028861      3.845736
  H       1.506155     -2.555428      1.390491
  H       1.597268     -1.159216      2.470353
  H       2.195418     -2.738962      4.383287
  H       3.392518     -2.689475      3.052514
  H      -4.001816     -1.418940      3.632117
  H      -2.356302     -1.444712      4.218425
  H      -1.872650      0.665688      2.894612
  H      -3.244421      0.865704      3.981759
  H      -3.724202      1.792101      1.681177
  H      -4.842357      0.493800      2.138068
  H      -2.393099      0.212267      0.307466
  H      -4.084154      0.132765     -0.186680
  H      -3.095526     -2.143325      0.025927
  H      -4.468293     -1.911098      1.117474
  H      -8.780631     -5.155028      4.887900
  H      -7.934174     -6.458193      4.061996
  H      -6.763555     -4.790621      6.360118
  H      -5.875510     -5.988848      5.438835
  H      -6.568518     -7.067591      7.453006
  H      -7.580494     -7.751250      6.170436
  H      -9.480952     -6.270146      6.874448
  H      -8.421944     -5.496372      8.089452
  H      -6.532792     -3.004058      5.014381
  H      -8.249612     -2.890448      4.585688
  H      -6.926924     -0.965325      3.683070
  H      -5.884577     -2.083386      2.811652
  H      -7.549255     -1.188443      1.235222
  H      -8.878574     -1.659824      2.306146
  H      -6.943538     -3.579349      0.895836
  H      -8.661535     -3.353693      0.521368
  H      -8.464595     -5.365045      1.945955
  H      -9.242955     -4.094034      2.863274
  H      -4.443270     -4.851713      6.869247
  H      -3.976568     -6.514982      7.254865
  H      -2.620901     -5.642636      9.216669
  H      -3.113356     -3.997288      8.795899
  H      -5.061803     -6.269585      9.493011
  H      -5.502615     -4.597239      9.129861
  H      -4.185113     -3.819654     11.138509
  H      -5.535811     -4.919887     11.547431
  H      -1.539815     -7.323797      6.556720
  H      -1.187913     -6.193276      7.835090
  H      -0.089115     -5.771263      5.014920
  H       0.792460     -6.676542      6.241546
  H       1.238659     -4.748202      7.534012
  H       1.127988     -4.009657      5.935825
  H      -0.342059     -2.624425      7.190665
  H      -0.868945     -3.938376      8.231240
  H      -2.654362     -3.166156      6.579061
  H      -1.591439     -3.630929      5.266453
  N      -4.399450     -3.209384      4.914822
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5668092-IIUk/orca E -7159.697783701562
  N      -2.870588     -3.489002      2.399242
  C      -2.358605     -4.352508      1.322706
  C      -2.284421     -5.821280      1.719085
  N      -3.547523     -6.245409      2.319058
  C      -4.679710     -6.285953      1.400477
  C      -5.975123     -6.025896      2.148463
  N      -5.887135     -4.878375      3.062609
  Mo     -4.041324     -4.386947      3.777687
  N      -2.977166     -5.657312      4.934938
  C      -2.685561     -7.014223      4.476436
  C      -3.468521     -7.384757      3.225054
  H      -2.950818     -7.759149      5.247720
  H      -1.602518     -7.146862      4.290040
  H      -4.498743     -7.646523      3.507403
  H      -3.018849     -8.275543      2.741596
  H      -6.740345     -5.865586      1.374347
  H      -6.290211     -6.938267      2.692905
  H      -4.535691     -5.491778      0.654884
  H      -4.739457     -7.248754      0.853713
  H      -1.335534     -4.063766      1.035627
  H      -2.967249     -4.244690      0.405013
  H      -1.492772     -5.954400      2.470074
  H      -2.014903     -6.434341      0.834968
  C      -2.579401     -2.041602      2.141860
  C      -1.071260     -1.828738      1.839101
  C      -0.107020     -2.460978      2.840999
  C       1.351029     -2.241262      2.443101
  C       2.356368     -2.946180      3.331981
  Cl      2.258422     -4.753178      3.159486
  C      -2.972533     -1.170324      3.346404
  C      -2.906192      0.335432      3.078524
  C      -3.782784      0.718392      1.885023
  C      -3.389981     -0.085076      0.644939
  C      -3.424442     -1.591558      0.919935
  C      -7.246999     -4.462121      3.548273
  C      -7.779644     -5.496096      4.576785
  C      -6.886615     -5.723789      5.790989
  C      -7.366507     -6.829796      6.738202
  C      -8.591412     -6.412378      7.529011
  Cl     -9.071208     -7.680269      8.732957
  C      -7.239785     -3.054739      4.176169
  C      -6.919090     -1.945080      3.171746
  C      -7.867814     -1.948058      1.973429
  C      -7.927945     -3.340318      1.339355
  C      -8.287915     -4.383093      2.396834
  C      -2.439122     -5.327613      6.309927
  C      -3.629918     -5.464304      7.284965
  C      -3.421943     -5.052743      8.741282
  C      -4.705460     -5.222530      9.554395
  C      -4.582764     -4.829211     11.013232
  Cl     -3.440441     -5.912184     11.921617
  C      -1.289710     -6.275006      6.739012
  C       0.046122     -5.884600      6.104600
  C       0.551018     -4.558489      6.705455
  C      -0.625565     -3.690771      7.187553
  C      -1.859003     -3.877698      6.301101
  H      -0.839685     -2.203469      0.828274
  H      -0.879129     -0.747134      1.789059
  H      -0.304553     -3.540955      2.918934
  H      -0.277737     -2.050426      3.849319
  H       1.510785     -2.559636      1.399621
  H       1.590699     -1.163029      2.479924
  H       2.183621     -2.740052      4.396240
  H       3.388950     -2.685366      3.073441
  H      -4.003664     -1.414761      3.628613
  H      -2.358998     -1.443587      4.217138
  H      -1.869150      0.666310      2.897179
  H      -3.242370      0.867685      3.982317
  H      -3.715988      1.798937      1.682169
  H      -4.837320      0.501599      2.133579
  H      -2.382504      0.217057      0.311114
  H      -4.071741      0.143345     -0.190100
  H      -3.090873     -2.135204      0.022525
  H      -4.465992     -1.901947      1.111338
  H      -8.783071     -5.160523      4.887250
  H      -7.931508     -6.462498      4.064250
  H      -6.771712     -4.788061      6.362155
  H      -5.875607     -5.981412      5.442060
  H      -6.560585     -7.075050      7.447446
  H      -7.586475     -7.748547      6.170355
  H      -9.472163     -6.254892      6.895763
  H      -8.398465     -5.501637      8.110944
  H      -6.534326     -3.005224      5.013074
  H      -8.251882     -2.893654      4.586672
  H      -6.935039     -0.968027      3.680677
  H      -5.889287     -2.084038      2.810329
  H      -7.554002     -1.194740      1.232695
  H      -8.883570     -1.665351      2.303702
  H      -6.946944     -3.585504      0.896874
  H      -8.665101     -3.361408      0.521089
  H      -8.467744     -5.370858      1.948631
  H      -9.245232     -4.098700      2.865164
  H      -4.441198     -4.851627      6.866745
  H      -3.974651     -6.514414      7.253279
  H      -2.623078     -5.642652      9.216529
  H      -3.109790     -3.996377      8.791708
  H      -5.066681     -6.262024      9.488113
  H      -5.501503     -4.588413      9.122475
  H      -4.184813     -3.813355     11.132857
  H      -5.540761     -4.907899     11.540008
  H      -1.541411     -7.325530      6.551037
  H      -1.190407     -6.197937      7.832564
  H      -0.083326     -5.770041      5.016230
  H       0.792316     -6.681084      6.242698
  H       1.233583     -4.758505      7.546341
  H       1.138578     -4.016521      5.948837
  H      -0.338188     -2.627570      7.190268
  H      -0.871979     -3.938469      8.231311
  H      -2.648907     -3.165420      6.571971
  H      -1.583101     -3.636027      5.263472
  N      -4.399479     -3.208624      4.913421
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5668092-IIUk/orca E -7159.697793942732
  N      -2.871003     -3.489129      2.395655
  C      -2.362197     -4.352279      1.317210
  C      -2.286290     -5.820964      1.713124
  N      -3.548318     -6.245945      2.314795
  C      -4.682627     -6.286511      1.398579
  C      -5.976367     -6.026890      2.149398
  N      -5.886902     -4.879057      3.063009
  Mo     -4.039710     -4.387606      3.775506
  N      -2.976868     -5.659247      4.932960
  C      -2.683193     -7.014931      4.471398
  C      -3.467314     -7.385278      3.220763
  H      -2.946847     -7.761624      5.241452
  H      -1.600107     -7.145227      4.283990
  H      -4.496951     -7.647950      3.504183
  H      -3.017425     -8.275753      2.736778
  H      -6.744133     -5.867106      1.377712
  H      -6.289989     -6.939050      2.695145
  H      -4.540080     -5.492039      0.652999
  H      -4.743174     -7.249271      0.851829
  H      -1.340653     -4.062184      1.026381
  H      -2.974227     -4.244848      0.401626
  H      -1.494528     -5.953356      2.464134
  H      -2.016824     -6.433948      0.828978
  C      -2.579178     -2.041578      2.139720
  C      -1.071122     -1.828633      1.836244
  C      -0.105878     -2.460889      2.836991
  C       1.351561     -2.238979      2.438699
  C       2.358620     -2.936638      3.331109
  Cl      2.265733     -4.744712      3.169137
  C      -2.971371     -1.172260      3.345730
  C      -2.904463      0.334032      3.080563
  C      -3.781079      0.719874      1.887939
  C      -3.389507     -0.082293      0.646655
  C      -3.425074     -1.589189      0.919171
  C      -7.245887     -4.462371      3.550898
  C      -7.777373     -5.494993      4.580974
  C      -6.885373     -5.718313      5.796601
  C      -7.360580     -6.828320      6.741493
  C      -8.583986     -6.414374      7.536197
  Cl     -9.068753     -7.691704      8.728300
  C      -7.236350     -3.054096      4.176598
  C      -6.917655     -1.946282      3.169559
  C      -7.869151     -1.950317      1.973394
  C      -7.931484     -3.343298      1.341270
  C      -8.288929     -4.384680      2.400983
  C      -2.438731     -5.330479      6.308702
  C      -3.630587     -5.465265      7.282657
  C      -3.425230     -5.052437      8.739086
  C      -4.711398     -5.218970      9.548726
  C      -4.592731     -4.822633     11.007138
  Cl     -3.455145     -5.905322     11.921683
  C      -1.291484     -6.279408      6.740623
  C       0.047242     -5.889825      6.111818
  C       0.551175     -4.565210      6.716293
  C      -0.626584     -3.694970      7.191406
  C      -1.856285     -3.881514      6.299796
  H      -0.840294     -2.202438      0.824872
  H      -0.879285     -0.746900      1.786343
  H      -0.302075     -3.541155      2.914166
  H      -0.276644     -2.051361      3.845791
  H       1.512370     -2.561252      1.396539
  H       1.588241     -1.159895      2.471054
  H       2.185219     -2.724812      4.394200
  H       3.390603     -2.674371      3.071519
  H      -4.002415     -1.416909      3.628223
  H      -2.357511     -1.446703      4.215977
  H      -1.867172      0.664351      2.899225
  H      -3.239348      0.864634      3.985808
  H      -3.712867      1.800669      1.686732
  H      -4.836008      0.504497      2.136351
  H      -2.381541      0.219053      0.313455
  H      -4.070566      0.147999     -0.188450
  H      -3.092990     -2.131540      0.020382
  H      -4.466521     -1.899131      1.111665
  H      -8.781669     -5.160153      4.889639
  H      -7.927318     -6.462548      4.070040
  H      -6.777592     -4.782234      6.368700
  H      -5.872131     -5.969026      5.449189
  H      -6.552792     -7.075493      7.447828
  H      -7.581491     -7.745128      6.170823
  H      -9.463946     -6.247624      6.904108
  H      -8.387915     -5.509875      8.126718
  H      -6.527677     -3.004034      5.010766
  H      -8.246835     -2.891532      4.590553
  H      -6.932524     -0.968479      3.677153
  H      -5.888749     -2.086099      2.805859
  H      -7.556418     -1.198098      1.231067
  H      -8.883916     -1.666358      2.305756
  H      -6.951467     -3.589077      0.896745
  H      -8.670548     -3.365380      0.524754
  H      -8.470074     -5.373125      1.954689
  H      -9.245107     -4.099151      2.871042
  H      -4.441237     -4.852906      6.862685
  H      -3.975469     -6.515444      7.251624
  H      -2.628712     -5.643498      9.216976
  H      -3.110955     -3.996648      8.789000
  H      -5.073734     -6.258116      9.483328
  H      -5.505322     -4.584706      9.113115
  H      -4.193478     -3.807137     11.125562
  H      -5.552595     -4.898477     11.530991
  H      -1.543612     -7.329431      6.551005
  H      -1.195960     -6.203294      7.834681
  H      -0.077398     -5.773940      5.023063
  H       0.792012     -6.687333      6.252126
  H       1.227144     -4.767667      7.562000
  H       1.145929     -4.024603      5.964199
  H      -0.337785     -2.632145      7.193809
  H      -0.878485     -3.940627      8.234365
  H      -2.646448     -3.167547      6.565451
  H      -1.575334     -3.642423      5.262928
  N      -4.394258     -3.209666      4.912021
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5668092-IIUk/orca E -7159.697798043253
  N      -2.873073     -3.487717      2.395333
  C      -2.365948     -4.349408      1.314890
  C      -2.286327     -5.817624      1.710579
  N      -3.546895     -6.245786      2.313448
  C      -4.682695     -6.288737      1.399202
  C      -5.975587     -6.031394      2.151911
  N      -5.887084     -4.882230      3.063830
  Mo     -4.039623     -4.388537      3.775522
  N      -2.976068     -5.659424      4.932940
  C      -2.676819     -7.013249      4.468813
  C      -3.461457     -7.385279      3.219074
  H      -2.935976     -7.762307      5.237972
  H      -1.593428     -7.138328      4.279742
  H      -4.489876     -7.650962      3.504152
  H      -3.009897     -8.274504      2.734338
  H      -6.745366     -5.874434      1.381631
  H      -6.286242     -6.943449      2.699622
  H      -4.542991     -5.493941      0.653342
  H      -4.741965     -7.251649      0.852577
  H      -1.345950     -4.057004      1.021170
  H      -2.981038     -4.242967      0.401175
  H      -1.494433     -5.947743      2.461868
  H      -2.015264     -6.430203      0.826650
  C      -2.580868     -2.039935      2.141318
  C      -1.072830     -1.827869      1.836286
  C      -0.107265     -2.465528      2.833447
  C       1.350096     -2.244255      2.434903
  C       2.356943     -2.943312      3.326092
  Cl      2.263755     -4.751077      3.162361
  C      -2.971018     -1.171497      3.348620
  C      -2.902344      0.335099      3.085265
  C      -3.779239      0.723666      1.893679
  C      -3.390670     -0.078258      0.651356
  C      -3.427960     -1.585446      0.922359
  C      -7.246420     -4.464833      3.550704
  C      -7.779514     -5.496964      4.580144
  C      -6.889396     -5.718966      5.797307
  C      -7.365634     -6.828344      6.742647
  C      -8.586619     -6.410824      7.539181
  Cl     -9.080027     -7.690945      8.724707
  C      -7.236580     -3.056390      4.175831
  C      -6.916339     -1.949360      3.168504
  C      -7.866938     -1.953010      1.971569
  C      -7.929372     -3.346086      1.339773
  C      -8.288110     -4.386956      2.399402
  C      -2.436809     -5.329871      6.308226
  C      -3.628159     -5.463888      7.282962
  C      -3.424503     -5.050037      8.739517
  C      -4.712054     -5.217719      9.546838
  C      -4.597103     -4.820017     11.005149
  Cl     -3.460092     -5.900281     11.923272
  C      -1.289582     -6.278827      6.740836
  C       0.049669     -5.888163      6.113876
  C       0.552714     -4.564296      6.720029
  C      -0.625991     -3.693084      7.191702
  C      -1.853779     -3.881241      6.297966
  H      -0.844076     -2.198203      0.823127
  H      -0.879363     -0.746317      1.789853
  H      -0.304817     -3.545871      2.906917
  H      -0.276413     -2.059282      3.843883
  H       1.510479     -2.564639      1.392067
  H       1.587328     -1.165270      2.469280
  H       2.184227     -2.732072      4.389435
  H       3.388881     -2.681230      3.065999
  H      -4.002321     -1.415200      3.631224
  H      -2.357261     -1.447580      4.218388
  H      -1.864611      0.664005      2.903633
  H      -3.235547      0.865089      3.991464
  H      -3.708442      1.804446      1.693053
  H      -4.834541      0.511146      2.142833
  H      -2.382615      0.221820      0.317130
  H      -4.072184      0.153698     -0.182941
  H      -3.098240     -2.127294      0.022338
  H      -4.469523     -1.894089      1.116175
  H      -8.784428     -5.162128      4.886968
  H      -7.928582     -6.464668      4.069343
  H      -6.783041     -4.782388      6.368968
  H      -5.875456     -5.968966      5.451539
  H      -6.557483     -7.078128      7.447539
  H      -7.590329     -7.744100      6.171694
  H      -9.465109     -6.235041      6.907467
  H      -8.384731     -5.510630      8.134271
  H      -6.527548     -3.006939      5.009695
  H      -8.246768     -2.892623      4.590090
  H      -6.930601     -0.971309      3.675639
  H      -5.887364     -2.090730      2.805560
  H      -7.553168     -1.201088      1.229365
  H      -8.881740     -1.668252      2.303209
  H      -6.949129     -3.592072      0.895690
  H      -8.667905     -3.368259      0.522738
  H      -8.469077     -5.375605      1.953458
  H      -9.244681     -4.100800      2.868359
  H      -4.439342     -4.852503      6.862452
  H      -3.972017     -6.514483      7.252838
  H      -2.627977     -5.640168      9.218643
  H      -3.111188     -3.993964      8.789900
  H      -5.073049     -6.257315      9.481243
  H      -5.505918     -4.584857      9.109066
  H      -4.199485     -3.803844     11.123446
  H      -5.558011     -4.896598     11.527022
  H      -1.540720     -7.328908      6.550615
  H      -1.195579     -6.203248      7.835145
  H      -0.074217     -5.771300      5.025168
  H       0.794635     -6.685542      6.254119
  H       1.225114     -4.767989      7.568377
  H       1.151242     -4.024413      5.970327
  H      -0.337344     -2.630226      7.193147
  H      -0.879993     -3.937047      8.234552
  H      -2.644637     -3.166909      6.560484
  H      -1.570559     -3.643984      5.261252
  N      -4.394179     -3.211270      4.913113
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5668092-IIUk/orca E -7159.697800622504
  N      -2.871752     -3.488067      2.394604
  C      -2.364341     -4.350348      1.314813
  C      -2.286577     -5.818624      1.710614
  N      -3.547714     -6.245504      2.313193
  C      -4.683304     -6.286848      1.398668
  C      -5.976267     -6.028562      2.150917
  N      -5.886867     -4.880407      3.064079
  Mo     -4.038969     -4.387582      3.775080
  N      -2.976005     -5.658735      4.932423
  C      -2.679226     -7.013403      4.469250
  C      -3.464055     -7.384664      3.219330
  H      -2.940190     -7.761485      5.238815
  H      -1.596037     -7.140719      4.280698
  H      -4.492982     -7.648559      3.504291
  H      -3.013804     -8.274824      2.735121
  H      -6.745204     -5.869736      1.380112
  H      -6.288471     -6.940770      2.697448
  H      -4.542577     -5.491797      0.653261
  H      -4.743496     -7.249363      0.851429
  H      -1.343503     -4.059382      1.022437
  H      -2.978096     -4.242902      0.400318
  H      -1.494791     -5.949407      2.461894
  H      -2.015950     -6.431505      0.826750
  C      -2.579803     -2.040345      2.139526
  C      -1.071679     -1.828309      1.835202
  C      -0.106913     -2.463699      2.834418
  C       1.350897     -2.244159      2.436155
  C       2.356556     -2.944060      3.328175
  Cl      2.261811     -4.751792      3.163940
  C      -2.970785     -1.170966      3.345998
  C      -2.902483      0.335418      3.081176
  C      -3.778950      0.722549      1.888832
  C      -3.389459     -0.080233      0.647348
  C      -3.426406     -1.587199      0.919760
  C      -7.245863     -4.463411      3.552369
  C      -7.777665     -5.496001      4.582186
  C      -6.886348     -5.719018      5.798389
  C      -7.360163     -6.831853      6.740946
  C      -8.583179     -6.419598      7.537310
  Cl     -9.075145     -7.704497      8.718205
  C      -7.235715     -3.055410      4.178453
  C      -6.916753     -1.947471      3.171768
  C      -7.868437     -1.950720      1.975619
  C      -7.930914     -3.343450      1.342936
  C      -8.288564     -4.385110      2.402117
  C      -2.437805     -5.329524      6.308163
  C      -3.629971     -5.463430      7.281936
  C      -3.426189     -5.049461      8.738498
  C      -4.713353     -5.216946      9.546409
  C      -4.598120     -4.817894     11.004295
  Cl     -3.460236     -5.896796     11.922972
  C      -1.290940     -6.278822      6.741317
  C       0.048715     -5.888573      6.114984
  C       0.551639     -4.564497      6.721124
  C      -0.627124     -3.693519      7.193032
  C      -1.854779     -3.880930      6.298847
  H      -0.841950     -2.200598      0.822994
  H      -0.878427     -0.746801      1.786951
  H      -0.305058     -3.543775      2.910731
  H      -0.276400     -2.054719      3.843685
  H       1.511442     -2.565372      1.393608
  H       1.589274     -1.165423      2.469924
  H       2.183120     -2.732855      4.391381
  H       3.388927     -2.682853      3.068913
  H      -4.002195     -1.414681      3.628349
  H      -2.357463     -1.446244      4.216321
  H      -1.864784      0.664617      2.899811
  H      -3.236462      0.866183      3.986651
  H      -3.708545      1.803190      1.687265
  H      -4.834235      0.509733      2.137728
  H      -2.381391      0.220003      0.313285
  H      -4.070753      0.150781     -0.187401
  H      -3.096216     -2.129947      0.020405
  H      -4.467964     -1.895865      1.113379
  H      -8.782159     -5.161140      4.890261
  H      -7.927478     -6.463450      4.071102
  H      -6.781273     -4.783596      6.372302
  H      -5.872020     -5.966425      5.451711
  H      -6.551868     -7.081054      7.445794
  H      -7.581972     -7.746921      6.167797
  H      -9.461162     -6.243961      6.904848
  H      -8.384321     -5.520727      8.135347
  H      -6.526009     -3.006348      5.011826
  H      -8.245586     -2.892260      4.593681
  H      -6.930848     -0.969817      3.679666
  H      -5.888016     -2.088157      2.807931
  H      -7.555704     -1.198171      1.233601
  H      -8.883064     -1.666594      2.308362
  H      -6.951037     -3.588787      0.897727
  H      -8.670166     -3.365342      0.526524
  H      -8.469521     -5.373525      1.955607
  H      -9.244856     -4.099597      2.872030
  H      -4.440912     -4.851828      6.861101
  H      -3.974093     -6.513934      7.251712
  H      -2.629573     -5.639592      9.217468
  H      -3.112818     -3.993394      8.788837
  H      -5.073889     -6.256747      9.481932
  H      -5.507591     -4.584803      9.108264
  H      -4.200936     -3.801419     11.121528
  H      -5.558790     -4.894439     11.526615
  H      -1.542229     -7.328848      6.550933
  H      -1.197523     -6.203344      7.835667
  H      -0.074727     -5.771999      5.026186
  H       0.793513     -6.686014      6.255742
  H       1.224408     -4.767964      7.569218
  H       1.149696     -4.024294      5.971311
  H      -0.338386     -2.630688      7.195191
  H      -0.881199     -3.938111      8.235727
  H      -2.645754     -3.166796      6.561624
  H      -1.571305     -3.642816      5.262387
  N      -4.392888     -3.210083      4.912479
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5668092-IIUk/orca E -7159.697801868429
  N      -2.871153     -3.488488      2.393332
  C      -2.364371     -4.351114      1.313543
  C      -2.287249     -5.819374      1.709660
  N      -3.548178     -6.245487      2.313227
  C      -4.683947     -6.286545      1.399026
  C      -5.976732     -6.027630      2.151316
  N      -5.886663     -4.879386      3.064323
  Mo     -4.038272     -4.386982      3.774522
  N      -2.975145     -5.657667      4.931895
  C      -2.679823     -7.012980      4.469719
  C      -3.464802     -7.384258      3.219832
  H      -2.941781     -7.760211      5.239785
  H      -1.596734     -7.141711      4.281464
  H      -4.493870     -7.647429      3.505080
  H      -3.015164     -8.274833      2.735869
  H      -6.745215     -5.868464      1.380129
  H      -6.289443     -6.939651      2.697847
  H      -4.543191     -5.491582      0.653507
  H      -4.744625     -7.249019      0.851751
  H      -1.343093     -4.061250      1.021414
  H      -2.977840     -4.242999      0.398988
  H      -1.494596     -5.950342      2.460026
  H      -2.017791     -6.432641      0.825695
  C      -2.579339     -2.040704      2.137822
  C      -1.071111     -1.828507      1.834153
  C      -0.107063     -2.462434      2.834833
  C       1.351183     -2.243927      2.437249
  C       2.355676     -2.945114      3.329700
  Cl      2.260248     -4.752677      3.162931
  C      -2.970924     -1.171025      3.344011
  C      -2.902884      0.335256      3.078596
  C      -3.779062      0.721675      1.885860
  C      -3.388843     -0.081198      0.644658
  C      -3.425481     -1.588090      0.917596
  C      -7.245478     -4.462313      3.553304
  C      -7.776912     -5.494866      4.583516
  C      -6.884486     -5.719941      5.798539
  C      -7.357716     -6.834647      6.739268
  C      -8.580391     -6.423890      7.537089
  Cl     -9.073470     -7.712130      8.713741
  C      -7.234926     -3.054550      4.179948
  C      -6.916194     -1.946108      3.173712
  C      -7.868354     -1.948972      1.977901
  C      -7.931018     -3.341553      1.344803
  C      -8.288690     -4.383468      2.403703
  C      -2.438136     -5.328769      6.308208
  C      -3.631096     -5.462959      7.280995
  C      -3.427521     -5.049139      8.737647
  C      -4.714281     -5.217472      9.546016
  C      -4.599015     -4.817699     11.003657
  Cl     -3.459671     -5.895066     11.922394
  C      -1.291513     -6.278251      6.741855
  C       0.048469     -5.888223      6.116156
  C       0.551255     -4.564234      6.722794
  C      -0.627688     -3.693443      7.194665
  C      -1.855262     -3.880132      6.300084
  H      -0.840477     -2.202023      0.822609
  H      -0.877989     -0.747008      1.784945
  H      -0.305683     -3.542316      2.912766
  H      -0.277037     -2.051787      3.843337
  H       1.512157     -2.565136      1.394785
  H       1.590346     -1.165375      2.471313
  H       2.181050     -2.735168      4.392929
  H       3.388423     -2.684069      3.071784
  H      -4.002430     -1.414838      3.625994
  H      -2.357987     -1.446168      4.214625
  H      -1.865228      0.664817      2.897639
  H      -3.237620      0.866335      3.983628
  H      -3.709005      1.802286      1.683953
  H      -4.834300      0.508416      2.134552
  H      -2.380875      0.219460      0.310657
  H      -4.070216      0.149367     -0.190164
  H      -3.094859     -2.131170      0.018610
  H      -4.467142     -1.896822      1.110676
  H      -8.780628     -5.159036      4.893011
  H      -7.928483     -6.461960      4.072219
  H      -6.778610     -4.785641      6.374155
  H      -5.870432     -5.966834      5.450768
  H      -6.548942     -7.085228      7.443063
  H      -7.579983     -7.748582      6.164521
  H      -9.458068     -6.245392      6.905002
  H      -8.380746     -5.527079      8.137936
  H      -6.525218     -3.005881      5.013395
  H      -8.244771     -2.891554      4.595290
  H      -6.929683     -0.968644      3.681978
  H      -5.887607     -2.086879      2.809456
  H      -7.556105     -1.196137      1.235957
  H      -8.882882     -1.665088      2.311156
  H      -6.951381     -3.586826      0.899088
  H      -8.670557     -3.363128      0.528611
  H      -8.469893     -5.371683      1.956866
  H      -9.244802     -4.098027      2.874012
  H      -4.441804     -4.851231      6.859972
  H      -3.975204     -6.513446      7.250471
  H      -2.630442     -5.638843      9.216367
  H      -3.114832     -3.992884      8.788353
  H      -5.073865     -6.257648      9.482195
  H      -5.509206     -4.586255      9.107730
  H      -4.202837     -3.800758     11.120371
  H      -5.559398     -4.894994     11.526394
  H      -1.542750     -7.328289      6.551323
  H      -1.198743     -6.202854      7.836258
  H      -0.074774     -5.771492      5.027339
  H       0.793152     -6.685746      6.256962
  H       1.223994     -4.767777      7.570879
  H       1.149261     -4.023560      5.973349
  H      -0.338875     -2.630625      7.197415
  H      -0.881835     -3.938523      8.237227
  H      -2.646382     -3.166398      6.563577
  H      -1.571830     -3.640761      5.263893
  N      -4.392029     -3.209033      4.911425
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5668092-IIUk/orca E -7159.697801652803
  N      -2.871180     -3.488168      2.393432
  C      -2.364253     -4.350734      1.313689
  C      -2.287137     -5.819020      1.709779
  N      -3.548012     -6.245198      2.313391
  C      -4.683815     -6.286251      1.399257
  C      -5.976634     -6.027542      2.151596
  N      -5.886622     -4.879318      3.064613
  Mo     -4.038177     -4.386691      3.774710
  N      -2.974940     -5.657218      4.932029
  C      -2.679588     -7.012529      4.469893
  C      -3.464571     -7.383888      3.220048
  H      -2.941553     -7.759721      5.239980
  H      -1.596485     -7.141242      4.281653
  H      -4.493626     -7.647049      3.505359
  H      -3.014939     -8.274486      2.736121
  H      -6.745078     -5.868393      1.380345
  H      -6.289292     -6.939606      2.698076
  H      -4.543187     -5.491141      0.653878
  H      -4.744414     -7.248621      0.851781
  H      -1.342876     -4.060908      1.021807
  H      -2.977538     -4.242508      0.399041
  H      -1.494388     -5.949958      2.460050
  H      -2.017732     -6.432296      0.825801
  C      -2.579401     -2.040383      2.137790
  C      -1.071189     -1.828436      1.833912
  C      -0.107190     -2.462523      2.834539
  C       1.351092     -2.244869      2.436644
  C       2.355250     -2.947031      3.328732
  Cl      2.258735     -4.754469      3.161100
  C      -2.970816     -1.170545      3.343912
  C      -2.902583      0.335684      3.078332
  C      -3.778772      0.722084      1.885600
  C      -3.388772     -0.080985      0.644454
  C      -3.425579     -1.587833      0.917601
  C      -7.245484     -4.462287      3.553446
  C      -7.776981     -5.494693      4.583763
  C      -6.884522     -5.719784      5.798744
  C      -7.357209     -6.835153      6.738990
  C      -8.579688     -6.424987      7.537412
  Cl     -9.073891     -7.714959      8.711631
  C      -7.235010     -3.054480      4.180001
  C      -6.916359     -1.946051      3.173697
  C      -7.868457     -1.949128      1.977846
  C      -7.930860     -3.341752      1.344826
  C      -8.288554     -4.383644      2.403730
  C      -2.438074     -5.328459      6.308417
  C      -3.631136     -5.462701      7.281062
  C      -3.427847     -5.049038      8.737769
  C      -4.714653     -5.218000      9.545936
  C      -4.599882     -4.817843     11.003505
  Cl     -3.459940     -5.894250     11.922630
  C      -1.291502     -6.277983      6.742061
  C       0.048492     -5.887873      6.116434
  C       0.551274     -4.563977      6.723253
  C      -0.627693     -3.693136      7.194995
  C      -1.855206     -3.879832      6.300374
  H      -0.840743     -2.202137      0.822398
  H      -0.877848     -0.746977      1.784588
  H      -0.306381     -3.542279      2.912855
  H      -0.276726     -2.051449      3.842939
  H       1.511643     -2.565940      1.394076
  H       1.590984     -1.166493      2.470922
  H       2.180734     -2.737525      4.392061
  H       3.388137     -2.686478      3.070904
  H      -4.002346     -1.414190      3.625924
  H      -2.357928     -1.445732      4.214537
  H      -1.864895      0.665119      2.897365
  H      -3.237287      0.866911      3.983294
  H      -3.708560      1.802657      1.683551
  H      -4.834018      0.509007      2.134400
  H      -2.380837      0.219543      0.310273
  H      -4.070263      0.149549     -0.190277
  H      -3.095154     -2.131096      0.018655
  H      -4.467294     -1.896365      1.110796
  H      -8.780615     -5.158638      4.893267
  H      -7.928797     -6.461832      4.072611
  H      -6.779131     -4.785680      6.374762
  H      -5.870294     -5.965970      5.450939
  H      -6.548150     -7.086066      7.442362
  H      -7.579611     -7.748735      6.163746
  H      -9.457055     -6.244652      6.905410
  H      -8.379445     -5.529395      8.139878
  H      -6.525367     -3.005720      5.013503
  H      -8.244883     -2.891540      4.595292
  H      -6.929903     -0.968549      3.681880
  H      -5.887743     -2.086764      2.809488
  H      -7.556337     -1.196277      1.235870
  H      -8.883051     -1.665407      2.311042
  H      -6.951170     -3.586923      0.899188
  H      -8.670316     -3.363459      0.528559
  H      -8.469546     -5.371904      1.956909
  H      -9.244775     -4.098309      2.873870
  H      -4.441768     -4.850923      6.860001
  H      -3.975205     -6.513192      7.250445
  H      -2.630602     -5.638514      9.216484
  H      -3.115561     -3.992681      8.788763
  H      -5.073593     -6.258413      9.482259
  H      -5.509869     -4.587346      9.107363
  H      -4.204402     -3.800616     11.120073
  H      -5.560277     -4.895667     11.526139
  H      -1.542684     -7.328024      6.551435
  H      -1.198856     -6.202688      7.836475
  H      -0.074817     -5.770994      5.027641
  H       0.793188     -6.685406      6.257086
  H       1.223832     -4.767630      7.571453
  H       1.149486     -4.023205      5.974014
  H      -0.338864     -2.630322      7.197687
  H      -0.881859     -3.938131      8.237569
  H      -2.646355     -3.166134      6.563892
  H      -1.571766     -3.640362      5.264221
  N      -4.392047     -3.208786      4.911669
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5668092-IIUk/orca E -7159.697802881140
  N      -2.871514     -3.487916      2.393232
  C      -2.364641     -4.350397      1.313389
  C      -2.287271     -5.818724      1.709478
  N      -3.547840     -6.245057      2.313563
  C      -4.683843     -6.286487      1.399737
  C      -5.976571     -6.028184      2.152422
  N      -5.886677     -4.879541      3.064886
  Mo     -4.038092     -4.386547      3.774802
  N      -2.974544     -5.656702      4.932096
  C      -2.678813     -7.011941      4.469936
  C      -3.463859     -7.383642      3.220261
  H      -2.940481     -7.759158      5.240064
  H      -1.595680     -7.140317      4.281584
  H      -4.492770     -7.647120      3.505806
  H      -3.014035     -8.274106      2.736263
  H      -6.745212     -5.869707      1.381231
  H      -6.288684     -6.940167      2.699348
  H      -4.543743     -5.491228      0.654419
  H      -4.744209     -7.248799      0.852121
  H      -1.343254     -4.060567      1.021549
  H      -2.977971     -4.242146      0.398802
  H      -1.494088     -5.949590      2.459307
  H      -2.018267     -6.432042      0.825404
  C      -2.579688     -2.040068      2.137652
  C      -1.071444     -1.828197      1.833784
  C      -0.107567     -2.462697      2.834283
  C       1.350796     -2.245813      2.436341
  C       2.354421     -2.949403      3.327921
  Cl      2.256810     -4.756635      3.158523
  C      -2.971078     -1.170307      3.343807
  C      -2.902461      0.335906      3.078388
  C      -3.778440      0.722615      1.885597
  C      -3.388602     -0.080480      0.644398
  C      -3.425689     -1.587340      0.917464
  C      -7.245585     -4.462300      3.553324
  C      -7.777474     -5.494283      4.583832
  C      -6.885000     -5.719485      5.798738
  C      -7.357409     -6.835142      6.738828
  C      -8.578344     -6.424182      7.539170
  Cl     -9.075499     -7.716323      8.709631
  C      -7.234971     -3.054351      4.179579
  C      -6.916048     -1.946207      3.173028
  C      -7.868020     -1.949451      1.977115
  C      -7.930386     -3.342180      1.344366
  C      -8.288412     -4.383824      2.403397
  C      -2.437769     -5.328050      6.308602
  C      -3.630879     -5.462600      7.281098
  C      -3.428065     -5.049307      8.737925
  C      -4.714843     -5.219898      9.545826
  C      -4.600904     -4.819402     11.003360
  Cl     -3.459528     -5.894041     11.922791
  C      -1.291045     -6.277317      6.742283
  C       0.048886     -5.886783      6.116786
  C       0.551382     -4.563090      6.724136
  C      -0.627859     -3.692273      7.195345
  C      -1.855197     -3.879301      6.300610
  H      -0.841034     -2.201770      0.822225
  H      -0.877954     -0.746750      1.784696
  H      -0.307419     -3.542320      2.912647
  H      -0.276764     -2.051417      3.842655
  H       1.511038     -2.566342      1.393562
  H       1.591497     -1.167648      2.471313
  H       2.179734     -2.740920      4.391416
  H       3.387516     -2.689244      3.070558
  H      -4.002703     -1.413788      3.625592
  H      -2.358408     -1.445809      4.214478
  H      -1.864682      0.665164      2.897696
  H      -3.237292      0.867137      3.983304
  H      -3.707905      1.803175      1.683613
  H      -4.833744      0.509798      2.134325
  H      -2.380687      0.219948      0.310118
  H      -4.070213      0.150196     -0.190194
  H      -3.095318     -2.130607      0.018511
  H      -4.467524     -1.895649      1.110457
  H      -8.780902     -5.157598      4.893326
  H      -7.929918     -6.461508      4.073010
  H      -6.779758     -4.785516      6.374989
  H      -5.870696     -5.965255      5.450856
  H      -6.547623     -7.087362      7.440928
  H      -7.581592     -7.748025      6.163181
  H      -9.455380     -6.239363      6.907990
  H      -8.375228     -5.530990      8.144241
  H      -6.525563     -3.005519      5.013269
  H      -8.244925     -2.891184      4.594600
  H      -6.929282     -0.968558      3.680927
  H      -5.887450     -2.087301      2.808894
  H      -7.555903     -1.196725      1.235020
  H      -8.882653     -1.665699      2.310176
  H      -6.950660     -3.587552      0.898936
  H      -8.669689     -3.363956      0.527955
  H      -8.469353     -5.372147      1.956715
  H      -9.244739     -4.098354      2.873228
  H      -4.441471     -4.850798      6.860062
  H      -3.974740     -6.513149      7.250261
  H      -2.630280     -5.638150      9.216514
  H      -3.116856     -3.992656      8.789505
  H      -5.072401     -6.260795      9.482178
  H      -5.510779     -4.590328      9.106990
  H      -4.206930     -3.801592     11.119909
  H      -5.561246     -4.898569     11.525888
  H      -1.541870     -7.327430      6.551607
  H      -1.198601     -6.202051      7.836717
  H      -0.074572     -5.769505      5.028059
  H       0.793754     -6.684220      6.257031
  H       1.223354     -4.766947      7.572751
  H       1.150183     -4.022073      5.975519
  H      -0.339169     -2.629420      7.197779
  H      -0.882163     -3.936981      8.237954
  H      -2.646505     -3.165794      6.564195
  H      -1.571842     -3.639668      5.264487
  N      -4.392151     -3.208648      4.911724
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5668092-IIUk/orca E -7159.697802333364
  N      -2.871270     -3.487970      2.393444
  C      -2.364093     -4.350522      1.313808
  C      -2.286990     -5.818860      1.709881
  N      -3.547780     -6.245047      2.313605
  C      -4.683592     -6.286260      1.399499
  C      -5.976442     -6.027811      2.151930
  N      -5.886588     -4.879360      3.064653
  Mo     -4.038104     -4.386557      3.774827
  N      -2.974709     -5.656896      4.932152
  C      -2.679165     -7.012178      4.470020
  C      -3.464150     -7.383711      3.220250
  H      -2.941000     -7.759363      5.240144
  H      -1.596042     -7.140713      4.281753
  H      -4.493142     -7.647036      3.505610
  H      -3.014390     -8.274225      2.736279
  H      -6.744968     -5.869077      1.380680
  H      -6.288800     -6.939837      2.698641
  H      -4.543177     -5.491010      0.654232
  H      -4.743995     -7.248562      0.851877
  H      -1.342639     -4.060687      1.022218
  H      -2.977179     -4.242315      0.399036
  H      -1.494079     -5.949864      2.459965
  H      -2.017793     -6.432150      0.825849
  C      -2.579553     -2.040159      2.137732
  C      -1.071360     -1.828223      1.833739
  C      -0.107290     -2.462264      2.834347
  C       1.350964     -2.245176      2.436113
  C       2.354974     -2.948029      3.327837
  Cl      2.257585     -4.755394      3.159779
  C      -2.970967     -1.170379      3.343861
  C      -2.902673      0.335841      3.078352
  C      -3.778836      0.722308      1.885612
  C      -3.388919     -0.080775      0.644430
  C      -3.425697     -1.587632      0.917549
  C      -7.245497     -4.462307      3.553241
  C      -7.777165     -5.494438      4.583720
  C      -6.884726     -5.719356      5.798711
  C      -7.357357     -6.834522      6.739238
  C      -8.578728     -6.423411      7.538837
  Cl     -9.074742     -7.714194      8.711320
  C      -7.235051     -3.054361      4.179502
  C      -6.916288     -1.946197      3.172945
  C      -7.868348     -1.949491      1.977103
  C      -7.930697     -3.342216      1.344337
  C      -8.288456     -4.383926      2.403405
  C      -2.437949     -5.328293      6.308655
  C      -3.631086     -5.462735      7.281145
  C      -3.428103     -5.049580      8.738002
  C      -4.714898     -5.219690      9.545968
  C      -4.600609     -4.819684     11.003616
  Cl     -3.459787     -5.895250     11.922642
  C      -1.291343     -6.277733      6.742233
  C       0.048583     -5.887418      6.116583
  C       0.551309     -4.563705      6.723740
  C      -0.627729     -3.692826      7.195290
  C      -1.855212     -3.879608      6.300695
  H      -0.840982     -2.202040      0.822261
  H      -0.878050     -0.746765      1.784305
  H      -0.306853     -3.541919      2.913031
  H      -0.276482     -2.050765      3.842631
  H       1.511104     -2.566139      1.393449
  H       1.591407     -1.166938      2.470527
  H       2.180652     -2.738821      4.391253
  H       3.387950     -2.687887      3.069977
  H      -4.002505     -1.414025      3.625816
  H      -2.358120     -1.445672      4.214480
  H      -1.864977      0.665272      2.897488
  H      -3.237457      0.867050      3.983296
  H      -3.708566      1.802875      1.683589
  H      -4.834080      0.509268      2.134422
  H      -2.381057      0.219795      0.310116
  H      -4.070569      0.149745     -0.190171
  H      -3.095226     -2.130857      0.018604
  H      -4.467439     -1.896165      1.110632
  H      -8.780722     -5.158057      4.893129
  H      -7.929254     -6.461698      4.072871
  H      -6.779316     -4.785157      6.374562
  H      -5.870485     -5.965521      5.450919
  H      -6.547830     -7.086131      7.441842
  H      -7.581038     -7.747833      6.164073
  H      -9.455959     -6.240443      6.907394
  H      -8.376520     -5.529088      8.142535
  H      -6.525602     -3.005419      5.013144
  H      -8.245011     -2.891320      4.594558
  H      -6.929648     -0.968562      3.680872
  H      -5.887696     -2.087141      2.808746
  H      -7.556301     -1.196742      1.235002
  H      -8.882970     -1.665791      2.310238
  H      -6.950984     -3.587512      0.898829
  H      -8.670084     -3.364043      0.528012
  H      -8.469362     -5.372261      1.956733
  H      -9.244749     -4.098561      2.873373
  H      -4.441582     -4.850767      6.860138
  H      -3.975189     -6.513203      7.250209
  H      -2.630545     -5.638761      9.216546
  H      -3.116470     -3.993052      8.789533
  H      -5.073022     -6.260369      9.482052
  H      -5.510540     -4.589564      9.107408
  H      -4.206043     -3.802136     11.120432
  H      -5.560966     -4.898461     11.526177
  H      -1.542418     -7.327788      6.551552
  H      -1.198720     -6.202485      7.836648
  H      -0.074886     -5.770242      5.027847
  H       0.793347     -6.684947      6.256875
  H       1.223564     -4.767553      7.572131
  H       1.149852     -4.022767      5.974860
  H      -0.338907     -2.630013      7.197835
  H      -0.881945     -3.937668      8.237890
  H      -2.646373     -3.165975      6.564362
  H      -1.571898     -3.640010      5.264549
  N      -4.392178     -3.208664      4.911758
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5668092-IIUk/orca E -7159.697802514737
  N      -2.870886     -3.488179      2.393718
  C      -2.363213     -4.350877      1.314426
  C      -2.286620     -5.819240      1.710460
  N      -3.547780     -6.245133      2.313602
  C      -4.683282     -6.285906      1.399053
  C      -5.976319     -6.027188      2.151071
  N      -5.886492     -4.879063      3.064214
  Mo     -4.038139     -4.386656      3.774824
  N      -2.975010     -5.657314      4.932171
  C      -2.679838     -7.012689      4.470071
  C      -3.464767     -7.383926      3.220162
  H      -2.941955     -7.759808      5.240183
  H      -1.596741     -7.141528      4.281905
  H      -4.493900     -7.646962      3.505251
  H      -3.015157     -8.274544      2.736231
  H      -6.744650     -5.868024      1.379711
  H      -6.289098     -6.939282      2.697433
  H      -4.542322     -5.490635      0.653912
  H      -4.743790     -7.248161      0.851372
  H      -1.341626     -4.061116      1.023276
  H      -2.975866     -4.242701      0.399337
  H      -1.494128     -5.950528      2.460927
  H      -2.017167     -6.432480      0.826473
  C      -2.579339     -2.040385      2.137808
  C      -1.071205     -1.828229      1.833806
  C      -0.106964     -2.461545      2.834715
  C       1.351193     -2.244088      2.436330
  C       2.355609     -2.945944      3.328370
  Cl      2.258510     -4.753487      3.162118
  C      -2.970926     -1.170579      3.343841
  C      -2.903154      0.335646      3.078174
  C      -3.779530      0.721697      1.885451
  C      -3.389357     -0.081360      0.644341
  C      -3.425605     -1.588213      0.917547
  C      -7.245372     -4.462288      3.553055
  C      -7.776692     -5.494650      4.583482
  C      -6.884227     -5.719160      5.798532
  C      -7.357327     -6.833327      6.739961
  C      -8.578989     -6.421468      7.538727
  Cl     -9.073387     -7.709867      8.714561
  C      -7.235127     -3.054352      4.179333
  C      -6.916573     -1.946175      3.172759
  C      -7.868802     -1.949499      1.977052
  C      -7.931195     -3.342215      1.344259
  C      -8.288551     -4.384026      2.403382
  C      -2.438192     -5.328714      6.308655
  C      -3.631292     -5.463108      7.281193
  C      -3.428049     -5.050176      8.738092
  C      -4.714819     -5.219832      9.546186
  C      -4.600020     -4.820681     11.004035
  Cl     -3.459799     -5.897521     11.922308
  C      -1.291593     -6.278225      6.742075
  C       0.048237     -5.888061      6.116110
  C       0.551150     -4.564246      6.722936
  C      -0.627698     -3.693438      7.195017
  C      -1.855397     -3.880049      6.300672
  H      -0.840701     -2.202363      0.822482
  H      -0.878263     -0.746729      1.783890
  H      -0.306066     -3.541258      2.913790
  H      -0.276345     -2.049764      3.842847
  H       1.511387     -2.565576      1.393830
  H       1.591237     -1.165740      2.470077
  H       2.181670     -2.735744      4.391660
  H       3.388456     -2.685842      3.069950
  H      -4.002343     -1.414519      3.625973
  H      -2.357867     -1.445516      4.214429
  H      -1.865580      0.665368      2.897112
  H      -3.237955      0.866831      3.983123
  H      -3.709701      1.802276      1.683358
  H      -4.834687      0.508268      2.134311
  H      -2.381564      0.219478      0.310050
  H      -4.071018      0.148882     -0.190327
  H      -3.094846     -2.131347      0.018651
  H      -4.467209     -1.897155      1.110655
  H      -8.780428     -5.158723      4.892815
  H      -7.928276     -6.461957      4.072585
  H      -6.778283     -4.784556      6.373625
  H      -5.870183     -5.966196      5.450778
  H      -6.548088     -7.084211      7.443144
  H      -7.580718     -7.747273      6.165690
  H      -9.456620     -6.241073      6.907106
  H      -8.377665     -5.525436      8.140174
  H      -6.525614     -3.005269      5.012900
  H      -8.245088     -2.891465      4.594441
  H      -6.930059     -0.968561      3.680728
  H      -5.888006     -2.086942      2.808432
  H      -7.556849     -1.196728      1.234933
  H      -8.883386     -1.665836      2.310325
  H      -6.951521     -3.587424      0.898612
  H      -8.670733     -3.364091      0.528083
  H      -8.469432     -5.372373      1.956718
  H      -9.244778     -4.098810      2.873578
  H      -4.441713     -4.850958      6.860277
  H      -3.975662     -6.513485      7.250105
  H      -2.630704     -5.639742      9.216517
  H      -3.115964     -3.993779      8.789587
  H      -5.073636     -6.260238      9.481783
  H      -5.510136     -4.588956      9.108122
  H      -4.204741     -3.803466     11.121335
  H      -5.560361     -4.899093     11.526676
  H      -1.542882     -7.328234      6.551463
  H      -1.198644     -6.202928      7.836454
  H      -0.075324     -5.771070      5.027362
  H       0.792972     -6.685613      6.256448
  H       1.223885     -4.767976      7.570975
  H       1.149209     -4.023354      5.973640
  H      -0.338831     -2.630640      7.197698
  H      -0.881720     -3.938499      8.237615
  H      -2.646424     -3.166317      6.564464
  H      -1.572208     -3.640509      5.264471
  N      -4.392203     -3.208796      4.911785
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5668092-IIUk/orca E -7159.697802343977
  N      -2.870468     -3.488367      2.393939
  C      -2.362229     -4.351196      1.315022
  C      -2.286157     -5.819584      1.711047
  N      -3.547679     -6.245182      2.313641
  C      -4.682848     -6.285552      1.398643
  C      -5.976100     -6.026598      2.150206
  N      -5.886351     -4.878745      3.063703
  Mo     -4.038114     -4.386712      3.774801
  N      -2.975235     -5.657591      4.932203
  C      -2.680398     -7.013069      4.470191
  C      -3.465245     -7.384073      3.220146
  H      -2.942788     -7.760092      5.240312
  H      -1.597320     -7.142199      4.282146
  H      -4.494513     -7.646842      3.504981
  H      -3.015763     -8.274787      2.736275
  H      -6.744184     -5.867084      1.378676
  H      -6.289286     -6.938742      2.696256
  H      -4.541367     -5.490243      0.653641
  H      -4.743413     -7.247751      0.850877
  H      -1.340466     -4.061542      1.024412
  H      -2.974367     -4.243019      0.399576
  H      -1.494046     -5.951140      2.461861
  H      -2.016481     -6.432803      0.827114
  C      -2.579140     -2.040566      2.137820
  C      -1.071074     -1.828199      1.833729
  C      -0.106631     -2.460745      2.834946
  C       1.351431     -2.243094      2.436325
  C       2.356205     -2.944067      3.328643
  Cl      2.259187     -4.751774      3.164146
  C      -2.970859     -1.170744      3.343786
  C      -2.903649      0.335480      3.077963
  C      -3.780306      0.721096      1.885306
  C      -3.389915     -0.081903      0.644237
  C      -3.425569     -1.588757      0.917516
  C      -7.245229     -4.462294      3.552801
  C      -7.776161     -5.494854      4.583229
  C      -6.883586     -5.719023      5.798253
  C      -7.357263     -6.831998      6.740773
  C      -8.578721     -6.418822      7.539168
  Cl     -9.071914     -7.704733      8.718255
  C      -7.235204     -3.054351      4.179066
  C      -6.916887     -1.946169      3.172439
  C      -7.869329     -1.949571      1.976902
  C      -7.931733     -3.342294      1.344115
  C      -8.288644     -4.384207      2.403306
  C      -2.438445     -5.329038      6.308715
  C      -3.631557     -5.463444      7.281223
  C      -3.428180     -5.050923      8.738222
  C      -4.714976     -5.220405      9.546305
  C      -4.599842     -4.822345     11.004429
  Cl     -3.460177     -5.900487     11.921861
  C      -1.291878     -6.278647      6.741965
  C       0.047867     -5.888579      6.115740
  C       0.550962     -4.564721      6.722360
  C      -0.627716     -3.693985      7.194941
  C      -1.855596     -3.880390      6.300799
  H      -0.840472     -2.202743      0.822579
  H      -0.878497     -0.746656      1.783241
  H      -0.305377     -3.540491      2.914536
  H      -0.276097     -2.048546      3.842892
  H       1.511611     -2.565144      1.393994
  H       1.591182     -1.164657      2.469375
  H       2.182698     -2.732873      4.391813
  H       3.388941     -2.684126      3.069611
  H      -4.002140     -1.415003      3.626131
  H      -2.357557     -1.445337      4.214315
  H      -1.866213      0.665518      2.896670
  H      -3.238455      0.866642      3.982920
  H      -3.710953      1.801691      1.683137
  H      -4.835357      0.507248      2.134277
  H      -2.382228      0.219259      0.309907
  H      -4.071657      0.148042     -0.190446
  H      -3.094533     -2.131776      0.018652
  H      -4.467034     -1.898135      1.110642
  H      -8.780026     -5.159315      4.892567
  H      -7.927355     -6.462208      4.072318
  H      -6.776831     -4.783999      6.372504
  H      -5.869829     -5.967149      5.450445
  H      -6.548147     -7.082501      7.444228
  H      -7.581003     -7.746480      6.167484
  H      -9.456807     -6.240329      6.907644
  H      -8.377529     -5.521310      8.138460
  H      -6.525639     -3.005101      5.012578
  H      -8.245176     -2.891626      4.594215
  H      -6.930443     -0.968558      3.680419
  H      -5.888359     -2.086793      2.807942
  H      -7.557541     -1.196783      1.234733
  H      -8.883874     -1.665978      2.310352
  H      -6.952104     -3.587378      0.898290
  H      -8.671444     -3.364262      0.528105
  H      -8.469456     -5.372578      1.956664
  H      -9.244820     -4.099177      2.873724
  H      -4.441861     -4.851046      6.860427
  H      -3.976194     -6.513725      7.249856
  H      -2.631012     -5.640851      9.216489
  H      -3.115772     -3.994631      8.789908
  H      -5.074369     -6.260567      9.481205
  H      -5.509994     -4.588795      9.108767
  H      -4.203982     -3.805438     11.122431
  H      -5.560199     -4.900596     11.527064
  H      -1.543356     -7.328614      6.551360
  H      -1.198664     -6.203357      7.836320
  H      -0.075814     -5.771681      5.026992
  H       0.792582     -6.686158      6.256041
  H       1.224092     -4.768413      7.570092
  H       1.148623     -4.023819      5.972758
  H      -0.338806     -2.631200      7.197789
  H      -0.881564     -3.939282      8.237528
  H      -2.646506     -3.166590      6.564749
  H      -1.572511     -3.640820      5.264573
  N      -4.392261     -3.208864      4.911751
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5668092-IIUk/orca E -7159.697802766963
  N      -2.870325     -3.488468      2.393987
  C      -2.361879     -4.351345      1.315208
  C      -2.286022     -5.819745      1.711236
  N      -3.547678     -6.245223      2.313627
  C      -4.682729     -6.285389      1.398482
  C      -5.976061     -6.026344      2.149873
  N      -5.886317     -4.878624      3.063535
  Mo     -4.038097     -4.386742      3.774793
  N      -2.975340     -5.657693      4.932212
  C      -2.680674     -7.013222      4.470236
  C      -3.465498     -7.384123      3.220143
  H      -2.943199     -7.760198      5.240358
  H      -1.597605     -7.142498      4.282240
  H      -4.494827     -7.646742      3.504896
  H      -3.016102     -8.274907      2.736319
  H      -6.744018     -5.866645      1.378252
  H      -6.289445     -6.938516      2.695768
  H      -4.541043     -5.490039      0.653563
  H      -4.743347     -7.247540      0.850636
  H      -1.340030     -4.061777      1.024826
  H      -2.973795     -4.243127      0.399616
  H      -1.494043     -5.951397      2.462170
  H      -2.016270     -6.432966      0.827326
  C      -2.579087     -2.040651      2.137776
  C      -1.071033     -1.828164      1.833744
  C      -0.106571     -2.460454      2.835108
  C       1.351488     -2.242690      2.436540
  C       2.356307     -2.943456      3.328971
  Cl      2.259391     -4.751193      3.164763
  C      -2.970928     -1.170782      3.343663
  C      -2.903884      0.335428      3.077723
  C      -3.780576      0.720854      1.885035
  C      -3.390045     -0.082174      0.644033
  C      -3.425513     -1.589015      0.917402
  C      -7.245193     -4.462278      3.552723
  C      -7.776002     -5.494925      4.583127
  C      -6.883332     -5.719093      5.798077
  C      -7.357216     -6.831686      6.740941
  C      -8.578295     -6.417846      7.539569
  Cl     -9.071343     -7.703063      8.719474
  C      -7.235214     -3.054353      4.179029
  C      -6.916981     -1.946134      3.172418
  C      -7.869507     -1.949525      1.976947
  C      -7.931912     -3.342228      1.344116
  C      -8.288673     -4.384216      2.403286
  C      -2.438515     -5.329155      6.308721
  C      -3.631605     -5.463566      7.281245
  C      -3.428201     -5.051167      8.738274
  C      -4.715018     -5.220661      9.546326
  C      -4.599839     -4.822946     11.004540
  Cl     -3.460321     -5.901449     11.921731
  C      -1.291932     -6.278775      6.741906
  C       0.047776     -5.888703      6.115604
  C       0.550904     -4.564839      6.722190
  C      -0.627748     -3.694141      7.194899
  C      -1.855663     -3.880509      6.300799
  H      -0.840323     -2.202829      0.822665
  H      -0.878608     -0.746600      1.783089
  H      -0.305196     -3.540216      2.914812
  H      -0.276141     -2.048156      3.842995
  H       1.511767     -2.564831      1.394251
  H       1.591114     -1.164222      2.469478
  H       2.182809     -2.732084      4.392108
  H       3.389023     -2.683501      3.069876
  H      -4.002181     -1.415141      3.626022
  H      -2.357600     -1.445226      4.214221
  H      -1.866481      0.665554      2.896393
  H      -3.238737      0.866625      3.982642
  H      -3.711374      1.801446      1.682797
  H      -4.835603      0.506876      2.134004
  H      -2.382374      0.219088      0.309736
  H      -4.071766      0.147636     -0.190704
  H      -3.094345     -2.132033      0.018585
  H      -4.466942     -1.898530      1.110496
  H      -8.779881     -5.159488      4.892534
  H      -7.927135     -6.462263      4.072171
  H      -6.776208     -4.783969      6.372094
  H      -5.869708     -5.967620      5.450168
  H      -6.548021     -7.082363      7.444243
  H      -7.581467     -7.746207      6.167912
  H      -9.456572     -6.239475      6.908276
  H      -8.376690     -5.520084      8.138352
  H      -6.525614     -3.005090      5.012509
  H      -8.245176     -2.891679      4.594220
  H      -6.930554     -0.968542      3.680435
  H      -5.888469     -2.086702      2.807851
  H      -7.557781     -1.196711      1.234778
  H      -8.884034     -1.665960      2.310476
  H      -6.952302     -3.587232      0.898203
  H      -8.671688     -3.364204      0.528166
  H      -8.469440     -5.372582      1.956613
  H      -9.244841     -4.099275      2.873775
  H      -4.441892     -4.851108      6.860501
  H      -3.976293     -6.513827      7.249806
  H      -2.631066     -5.641177      9.216495
  H      -3.115738     -3.994895      8.790050
  H      -5.074542     -6.260764      9.480991
  H      -5.509959     -4.588858      9.108927
  H      -4.203848     -3.806117     11.122779
  H      -5.560210     -4.901193     11.527150
  H      -1.543432     -7.328736      6.551299
  H      -1.198644     -6.203491      7.836254
  H      -0.075955     -5.771817      5.026859
  H       0.792503     -6.686277      6.255878
  H       1.224125     -4.768529      7.569850
  H       1.148471     -4.023920      5.972528
  H      -0.338848     -2.631354      7.197799
  H      -0.881546     -3.939514      8.237481
  H      -2.646556     -3.166699      6.564767
  H      -1.572589     -3.640947      5.264565
  N      -4.392251     -3.208896      4.911742
