113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668101-fEqO/orca E -7214.989084368545
  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
  N      -4.673388     -1.727322      5.859559
  H      -5.301872     -1.051755      5.410902
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668101-fEqO/orca E -7215.021242059723
  N      -2.617336     -3.613316      2.684582
  C      -1.953375     -4.601662      1.836923
  C      -2.287213     -6.020193      2.274944
  N      -3.699995     -6.083469      2.662274
  C      -4.581623     -5.968402      1.500554
  C      -5.971782     -5.542007      1.944298
  N      -5.918101     -4.525812      2.995237
  Mo     -4.068294     -4.411257      3.900762
  N      -3.190535     -5.687730      5.221671
  C      -3.297203     -7.091799      4.850439
  C      -3.994530     -7.252635      3.496162
  H      -3.868947     -7.677973      5.596296
  H      -2.305257     -7.576043      4.782931
  H      -5.080179     -7.289146      3.642186
  H      -3.677200     -8.190997      3.006574
  H      -6.481948     -5.170190      1.038067
  H      -6.543535     -6.435007      2.267575
  H      -4.170834     -5.181036      0.858047
  H      -4.625060     -6.909434      0.923992
  H      -0.852977     -4.510465      1.888152
  H      -2.215528     -4.474788      0.767881
  H      -1.692696     -6.257423      3.162012
  H      -2.048344     -6.748580      1.479685
  C      -2.454350     -2.254473      2.130324
  C      -0.999352     -1.961446      1.683943
  C       0.070872     -2.095718      2.770483
  C       1.463606     -1.826848      2.192099
  C       2.595537     -2.073426      3.177012
  Cl      2.830478     -3.836053      3.481967
  C      -2.903329     -1.212172      3.168753
  C      -2.991604      0.221863      2.646924
  C      -3.969018      0.299466      1.474107
  C      -3.548942     -0.670848      0.371595
  C      -3.404792     -2.098546      0.902929
  C      -7.279163     -4.227381      3.470409
  C      -7.837846     -5.350573      4.416987
  C      -6.982323     -5.637184      5.652325
  C      -7.183840     -7.039179      6.235568
  C      -8.579126     -7.208650      6.815172
  Cl     -8.769977     -8.831094      7.580012
  C      -7.349015     -2.892650      4.242875
  C      -6.969466     -1.704767      3.355427
  C      -7.941191     -1.585745      2.180743
  C      -7.953361     -2.895629      1.389219
  C      -8.298779     -4.070834      2.308648
  C      -2.543342     -5.429789      6.520738
  C      -3.648462     -5.503114      7.612929
  C      -3.285980     -5.056852      9.028509
  C      -4.503898     -5.134678      9.953198
  C      -4.206781     -4.694983     11.378600
  Cl     -3.065319     -5.824273     12.204525
  C      -1.422776     -6.441108      6.867098
  C      -0.183453     -6.195658      6.005589
  C       0.497423     -4.873356      6.410354
  C      -0.498705     -3.927633      7.097543
  C      -1.891862     -4.011706      6.470840
  H      -0.738281     -2.622641      0.845625
  H      -0.965234     -0.938616      1.290653
  H       0.038467     -3.101217      3.211573
  H      -0.118993     -1.376469      3.578039
  H       1.625373     -2.450514      1.302013
  H       1.525563     -0.774858      1.874616
  H       2.392001     -1.616991      4.151334
  H       3.552881     -1.710834      2.790025
  H      -3.903062     -1.524044      3.472782
  H      -2.240532     -1.263053      4.040457
  H      -2.004491      0.591318      2.332673
  H      -3.335319      0.875189      3.461150
  H      -4.010974      1.323581      1.076926
  H      -4.978018      0.032531      1.826178
  H      -2.598831     -0.335837     -0.068980
  H      -4.295423     -0.666400     -0.436119
  H      -3.059343     -2.740381      0.079616
  H      -4.387973     -2.472800      1.226972
  H      -8.845564     -5.046251      4.727316
  H      -7.946621     -6.273971      3.828384
  H      -7.204207     -4.900282      6.435970
  H      -5.922421     -5.516558      5.369613
  H      -6.448603     -7.212175      7.032906
  H      -7.021708     -7.800354      5.459493
  H      -9.352768     -7.142933      6.044593
  H      -8.775705     -6.473301      7.602357
  H      -6.699997     -2.954230      5.116703
  H      -8.381837     -2.764166      4.597530
  H      -6.968078     -0.772676      3.939300
  H      -5.958032     -1.878817      2.962811
  H      -7.651959     -0.750623      1.527065
  H      -8.954256     -1.378713      2.558494
  H      -6.959475     -3.051949      0.945639
  H      -8.682895     -2.840289      0.568628
  H      -8.390543     -4.999544      1.730497
  H      -9.283089     -3.885049      2.761063
  H      -4.492606     -4.898851      7.251754
  H      -3.992618     -6.547971      7.660221
  H      -2.496246     -5.697182      9.440807
  H      -2.910111     -4.024638      9.021901
  H      -4.894209     -6.162055      9.965188
  H      -5.299770     -4.478556      9.569560
  H      -3.728850     -3.710083     11.403366
  H      -5.111941     -4.684091     11.993615
  H      -1.779211     -7.473184      6.768923
  H      -1.147839     -6.311897      7.920249
  H      -0.487872     -6.139640      4.951405
  H       0.520962     -7.033194      6.097632
  H       1.336415     -5.072830      7.091207
  H       0.914235     -4.389984      5.517406
  H      -0.135626     -2.893371      7.023351
  H      -0.560455     -4.166147      8.168121
  H      -2.538254     -3.292949      6.986839
  H      -1.830050     -3.726105      5.412752
  N      -4.400430     -2.845129      5.161163
  N      -4.578815     -1.901091      5.934446
  H      -5.226828     -1.192341      5.539937
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668101-fEqO/orca E -7215.039576070746
  N      -2.610432     -3.604278      2.680566
  C      -1.935577     -4.597687      1.809992
  C      -2.250498     -6.026620      2.243610
  N      -3.681249     -6.096652      2.649290
  C      -4.584118     -5.983002      1.477013
  C      -5.971277     -5.555672      1.938878
  N      -5.906933     -4.524870      3.006182
  Mo     -4.053266     -4.389829      3.917645
  N      -3.179896     -5.686542      5.221035
  C      -3.271574     -7.113282      4.852741
  C      -3.971794     -7.286171      3.496341
  H      -3.838082     -7.702590      5.600451
  H      -2.272378     -7.585989      4.792636
  H      -5.060573     -7.329444      3.645610
  H      -3.651852     -8.222111      3.002174
  H      -6.490136     -5.183228      1.037734
  H      -6.543598     -6.446179      2.268826
  H      -4.176658     -5.194251      0.828978
  H      -4.628125     -6.924630      0.900399
  H      -0.834649     -4.496633      1.851424
  H      -2.208111     -4.463689      0.743635
  H      -1.645595     -6.267169      3.127017
  H      -2.015183     -6.752811      1.444055
  C      -2.450676     -2.231465      2.117870
  C      -0.995311     -1.950483      1.668685
  C       0.077111     -2.090186      2.755568
  C       1.473175     -1.833499      2.177820
  C       2.609786     -2.083587      3.156549
  Cl      2.843034     -3.851946      3.470872
  C      -2.890056     -1.179945      3.156883
  C      -2.980732      0.251947      2.625454
  C      -3.969915      0.322306      1.458015
  C      -3.559056     -0.655210      0.354855
  C      -3.409768     -2.081534      0.894730
  C      -7.284360     -4.227117      3.486776
  C      -7.848468     -5.348575      4.432269
  C      -7.026822     -5.653786      5.690072
  C      -7.251358     -7.057777      6.264045
  C      -8.661014     -7.224866      6.807505
  Cl     -8.886817     -8.853305      7.564458
  C      -7.356486     -2.885704      4.255694
  C      -6.978440     -1.692396      3.367790
  C      -7.946179     -1.583528      2.184445
  C      -7.951489     -2.898639      1.392913
  C      -8.296736     -4.075615      2.315964
  C      -2.530995     -5.419330      6.535089
  C      -3.640321     -5.497237      7.620019
  C      -3.282156     -5.058592      9.039450
  C      -4.504373     -5.135260      9.959227
  C      -4.225219     -4.703183     11.390503
  Cl     -3.093132     -5.837608     12.236438
  C      -1.409187     -6.434145      6.863733
  C      -0.171295     -6.175390      5.999715
  C       0.509989     -4.852571      6.422990
  C      -0.485787     -3.915780      7.132195
  C      -1.879914     -3.991305      6.504344
  H      -0.737982     -2.617393      0.828235
  H      -0.956712     -0.925829      1.268250
  H       0.038633     -3.098659      3.203915
  H      -0.107993     -1.366029      3.566324
  H       1.630802     -2.461795      1.285272
  H       1.542619     -0.778405      1.855841
  H       2.415326     -1.621909      4.134156
  H       3.570147     -1.726225      2.764396
  H      -3.891964     -1.481710      3.476044
  H      -2.222309     -1.230597      4.029553
  H      -1.992404      0.623101      2.299046
  H      -3.316144      0.911549      3.442824
  H      -4.018349      1.347633      1.054462
  H      -4.980784      0.054531      1.824051
  H      -2.609859     -0.318964     -0.097865
  H      -4.313087     -0.657162     -0.450586
  H      -3.069690     -2.733685      0.072005
  H      -4.394595     -2.453519      1.227493
  H      -8.862682     -5.034362      4.725854
  H      -7.954428     -6.274048      3.836834
  H      -7.259594     -4.913659      6.473874
  H      -5.960254     -5.547801      5.445031
  H      -6.534311     -7.238805      7.082215
  H      -7.071551     -7.819315      5.486265
  H      -9.418986     -7.151506      6.017546
  H      -8.875639     -6.489104      7.594305
  H      -6.709723     -2.940288      5.137914
  H      -8.395492     -2.762923      4.606182
  H      -6.983803     -0.757101      3.953546
  H      -5.959938     -1.854099      2.977676
  H      -7.659150     -0.743352      1.529554
  H      -8.966645     -1.381530      2.558069
  H      -6.951700     -3.052779      0.949889
  H      -8.679472     -2.847860      0.566212
  H      -8.385329     -5.009873      1.739922
  H      -9.286331     -3.891436      2.766521
  H      -4.483063     -4.887393      7.255112
  H      -3.991332     -6.545653      7.661368
  H      -2.492017     -5.704074      9.454731
  H      -2.900416     -4.023394      9.038083
  H      -4.901232     -6.164934      9.963703
  H      -5.298514     -4.472179      9.569970
  H      -3.745125     -3.715921     11.426762
  H      -5.139657     -4.691517     11.996832
  H      -1.768292     -7.468193      6.754929
  H      -1.133211     -6.317293      7.922517
  H      -0.482446     -6.107073      4.943359
  H       0.537581     -7.014757      6.074908
  H       1.355736     -5.062758      7.097990
  H       0.924145     -4.350604      5.532192
  H      -0.124073     -2.876249      7.074663
  H      -0.544433     -4.170296      8.203654
  H      -2.536599     -3.278599      7.023344
  H      -1.810214     -3.683371      5.452886
  N      -4.366600     -2.925823      5.125322
  N      -4.512578     -2.006241      5.916434
  H      -5.164456     -1.269735      5.563681
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668101-fEqO/orca E -7215.049900439260
  N      -2.624425     -3.615641      2.666222
  C      -1.945804     -4.606330      1.789360
  C      -2.248760     -6.038183      2.216831
  N      -3.681540     -6.116620      2.618442
  C      -4.590597     -5.993807      1.449837
  C      -5.970532     -5.569386      1.925945
  N      -5.894777     -4.539006      2.996886
  Mo     -4.051709     -4.395746      3.902927
  N      -3.203975     -5.699203      5.192781
  C      -3.289837     -7.127785      4.828172
  C      -3.982128     -7.301691      3.470989
  H      -3.862241     -7.712101      5.574069
  H      -2.289212     -7.596143      4.781654
  H      -5.073505     -7.336728      3.610911
  H      -3.665071     -8.237655      2.977059
  H      -6.499051     -5.191165      1.034440
  H      -6.542388     -6.456409      2.261530
  H      -4.179679     -5.205490      0.802587
  H      -4.636589     -6.933787      0.871842
  H      -0.846661     -4.495988      1.830853
  H      -2.220668     -4.465133      0.725897
  H      -1.647148     -6.285031      3.102041
  H      -2.012494     -6.761006      1.415530
  C      -2.468440     -2.230160      2.116145
  C      -1.011773     -1.952525      1.675671
  C       0.056867     -2.117847      2.761043
  C       1.457599     -1.862948      2.196223
  C       2.591215     -2.138618      3.169133
  Cl      2.815177     -3.918496      3.455042
  C      -2.905242     -1.193486      3.171579
  C      -2.987216      0.244911      2.652389
  C      -3.970074      0.336552      1.479570
  C      -3.562963     -0.633648      0.367089
  C      -3.422465     -2.067751      0.893053
  C      -7.260595     -4.228301      3.510610
  C      -7.790898     -5.358525      4.447096
  C      -6.923559     -5.683192      5.667266
  C      -7.124682     -7.098845      6.221519
  C      -8.511957     -7.283867      6.811296
  Cl     -8.712416     -8.931700      7.543416
  C      -7.283247     -2.895951      4.297766
  C      -6.915596     -1.694339      3.419473
  C      -7.910944     -1.556174      2.260847
  C      -7.963011     -2.861271      1.452464
  C      -8.299509     -4.047701      2.367813
  C      -2.574688     -5.409199      6.519904
  C      -3.698892     -5.466679      7.586144
  C      -3.344871     -5.007312      9.001164
  C      -4.566180     -5.049325      9.923100
  C      -4.291931     -4.589935     11.344793
  Cl     -3.173779     -5.717101     12.228713
  C      -1.460423     -6.422997      6.868257
  C      -0.211059     -6.175247      6.017792
  C       0.464869     -4.845911      6.436010
  C      -0.539721     -3.900365      7.124507
  C      -1.925912     -3.979783      6.478162
  H      -0.755504     -2.606281      0.823334
  H      -0.966725     -0.921648      1.287152
  H       0.008673     -3.133616      3.193556
  H      -0.126344     -1.408958      3.587651
  H       1.614757     -2.474120      1.290042
  H       1.538614     -0.801538      1.892519
  H       2.401924     -1.694159      4.156848
  H       3.555937     -1.781216      2.786246
  H      -3.910731     -1.490065      3.494240
  H      -2.243640     -1.260399      4.049281
  H      -1.994541      0.615385      2.333285
  H      -3.318136      0.898728      3.477438
  H      -4.012967      1.367620      1.087672
  H      -4.984637      0.073343      1.839198
  H      -2.609394     -0.296866     -0.079801
  H      -4.312438     -0.622736     -0.443705
  H      -3.082494     -2.717473      0.066985
  H      -4.411450     -2.439129      1.217234
  H      -8.797066     -5.047729      4.776192
  H      -7.918916     -6.275608      3.839629
  H      -7.120868     -4.953146      6.472476
  H      -5.862375     -5.575268      5.390963
  H      -6.376896     -7.295836      7.007855
  H      -6.969212     -7.843850      5.420869
  H      -9.301351     -7.195454      6.052940
  H      -8.701822     -6.565122      7.621231
  H      -6.612387     -2.969281      5.163984
  H      -8.310861     -2.765821      4.681266
  H      -6.890006     -0.768233      4.020584
  H      -5.907848     -1.858625      3.002706
  H      -7.630283     -0.709269      1.610066
  H      -8.919259     -1.342886      2.664346
  H      -6.978254     -3.025272      0.976976
  H      -8.711926     -2.787308      0.645438
  H      -8.419726     -4.973437      1.783081
  H      -9.274568     -3.858200      2.850304
  H      -4.532059     -4.854427      7.201041
  H      -4.064478     -6.511717      7.639247
  H      -2.559906     -5.651321      9.432550
  H      -2.950264     -3.975640      8.980061
  H      -4.978681     -6.073339      9.949654
  H      -5.353623     -4.385059      9.517574
  H      -3.801739     -3.606051     11.364508
  H      -5.209046     -4.554027     11.947229
  H      -1.822727     -7.457406      6.769155
  H      -1.200392     -6.295529      7.931719
  H      -0.510399     -6.119981      4.955830
  H       0.497388     -7.014477      6.107514
  H       1.304628     -5.049789      7.121867
  H       0.890985     -4.351555      5.545796
  H      -0.176781     -2.860448      7.063391
  H      -0.611923     -4.142014      8.199475
  H      -2.597461     -3.259366      6.967807
  H      -1.837495     -3.678458      5.424950
  N      -4.349537     -3.042500      5.041228
  N      -4.466461     -2.137104      5.859419
  H      -5.112893     -1.378154      5.550477
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668101-fEqO/orca E -7215.053671553373
  N      -2.657181     -3.601627      2.647981
  C      -1.976202     -4.577006      1.768101
  C      -2.245630     -6.011875      2.197713
  N      -3.661866     -6.122821      2.614612
  C      -4.589616     -6.018744      1.470266
  C      -5.965891     -5.618405      1.967223
  N      -5.891183     -4.585631      3.023242
  Mo     -4.047118     -4.396036      3.905470
  N      -3.170348     -5.687082      5.178860
  C      -3.225517     -7.108457      4.815518
  C      -3.928812     -7.299706      3.472145
  H      -3.772273     -7.704948      5.570370
  H      -2.213356     -7.547993      4.757803
  H      -5.016700     -7.352354      3.619572
  H      -3.599492     -8.231465      2.978932
  H      -6.517619     -5.249281      1.085864
  H      -6.519855     -6.510097      2.317706
  H      -4.200287     -5.229200      0.813639
  H      -4.628346     -6.962185      0.897325
  H      -0.880054     -4.443688      1.796758
  H      -2.266814     -4.438032      0.709486
  H      -1.631467     -6.251583      3.074793
  H      -2.006634     -6.728408      1.391966
  C      -2.505109     -2.209948      2.121773
  C      -1.044920     -1.930136      1.695887
  C       0.016623     -2.127945      2.780535
  C       1.422103     -1.867867      2.234110
  C       2.545552     -2.180962      3.205108
  Cl      2.749856     -3.970798      3.441530
  C      -2.941784     -1.194124      3.192964
  C      -3.013887      0.251526      2.695003
  C      -3.983772      0.366904      1.514855
  C      -3.576576     -0.589494      0.391258
  C      -3.448192     -2.031434      0.896665
  C      -7.258673     -4.255413      3.516029
  C      -7.820348     -5.378888      4.435978
  C      -7.006971     -5.679273      5.695656
  C      -7.225223     -7.085903      6.263961
  C      -8.635463     -7.270854      6.793550
  Cl     -8.860212     -8.909943      7.537559
  C      -7.291279     -2.918030      4.288696
  C      -6.900067     -1.723560      3.414990
  C      -7.848984     -1.591948      2.219659
  C      -7.888385     -2.904330      1.426836
  C      -8.258804     -4.078072      2.341236
  C      -2.540306     -5.390947      6.503200
  C      -3.667030     -5.426449      7.565930
  C      -3.304881     -4.985549      8.983806
  C      -4.527288     -4.995662      9.903231
  C      -4.245166     -4.545099     11.324360
  Cl     -3.158762     -5.702683     12.208879
  C      -1.446444     -6.425410      6.852275
  C      -0.191507     -6.206345      6.004646
  C       0.507702     -4.888439      6.412391
  C      -0.477861     -3.923075      7.096062
  C      -1.863524     -3.979315      6.448741
  H      -0.788556     -2.560968      0.828420
  H      -0.991090     -0.892973      1.330093
  H      -0.039924     -3.151130      3.187842
  H      -0.168242     -1.444581      3.625795
  H       1.581727     -2.449125      1.310479
  H       1.515651     -0.800809      1.961092
  H       2.355140     -1.765153      4.203533
  H       3.515653     -1.822869      2.840520
  H      -3.948271     -1.487375      3.510324
  H      -2.292208     -1.280664      4.075952
  H      -2.018250      0.621856      2.392416
  H      -3.346005      0.894828      3.525905
  H      -4.021464      1.402884      1.140404
  H      -5.000308      0.105380      1.861660
  H      -2.619379     -0.253169     -0.044007
  H      -4.317527     -0.560478     -0.424870
  H      -3.107360     -2.673887      0.067502
  H      -4.440738     -2.401342      1.207109
  H      -8.842855     -5.075592      4.714083
  H      -7.920372     -6.302317      3.836616
  H      -7.232123     -4.936005      6.478966
  H      -5.933351     -5.573480      5.466535
  H      -6.511662     -7.267661      7.083018
  H      -7.029286     -7.840773      5.483744
  H      -9.391217     -7.196308      6.002087
  H      -8.865462     -6.543632      7.583494
  H      -6.653052     -2.985366      5.175777
  H      -8.327616     -2.782357      4.642639
  H      -6.895621     -0.794941      4.009815
  H      -5.877634     -1.882714      3.038706
  H      -7.541669     -0.755480      1.570275
  H      -8.867019     -1.364000      2.584590
  H      -6.893732     -3.081752      0.981396
  H      -8.609627     -2.833132      0.596679
  H      -8.368879     -5.008365      1.763954
  H      -9.245978     -3.880151      2.792197
  H      -4.479683     -4.788300      7.184057
  H      -4.064268     -6.458059      7.610508
  H      -2.537285     -5.648685      9.413433
  H      -2.881524     -3.967335      8.967936
  H      -4.972776     -6.004464      9.926392
  H      -5.294728     -4.310503      9.498372
  H      -3.729527     -3.575839     11.347986
  H      -5.160778     -4.485148     11.924810
  H      -1.830231     -7.451078      6.759677
  H      -1.187034     -6.300956      7.914824
  H      -0.488157     -6.153631      4.943605
  H       0.500231     -7.057320      6.097921
  H       1.345822     -5.101840      7.095068
  H       0.940346     -4.408222      5.520096
  H      -0.095695     -2.891654      7.031922
  H      -0.554365     -4.155857      8.170976
  H      -2.522830     -3.237202      6.916730
  H      -1.763298     -3.689017      5.393163
  N      -4.346636     -3.049473      5.043186
  N      -4.456131     -2.138292      5.879701
  H      -5.122000     -1.397037      5.594620
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668101-fEqO/orca E -7215.055840196756
  N      -2.680245     -3.603241      2.616710
  C      -2.009542     -4.568262      1.728843
  C      -2.256595     -6.005268      2.157119
  N      -3.656270     -6.141717      2.588457
  C      -4.603568     -6.044330      1.470293
  C      -5.971847     -5.657124      1.991173
  N      -5.889330     -4.624030      3.035471
  Mo     -4.043420     -4.402738      3.889053
  N      -3.159876     -5.688970      5.151233
  C      -3.190715     -7.103384      4.787338
  C      -3.901011     -7.306801      3.453635
  H      -3.721005     -7.708710      5.547604
  H      -2.170612     -7.522582      4.722810
  H      -4.986806     -7.368350      3.606660
  H      -3.566706     -8.240041      2.964728
  H      -6.544054     -5.294681      1.121122
  H      -6.512384     -6.551581      2.355513
  H      -4.231810     -5.255601      0.804023
  H      -4.645265     -6.989737      0.898993
  H      -0.915110     -4.424548      1.741580
  H      -2.317009     -4.426276      0.675181
  H      -1.629272     -6.243532      3.024288
  H      -2.018081     -6.714704      1.344068
  C      -2.509535     -2.203611      2.122965
  C      -1.045638     -1.932467      1.696650
  C       0.028675     -2.180015      2.757074
  C       1.425638     -1.901625      2.200206
  C       2.566588     -2.270565      3.128117
  Cl      2.771225     -4.071581      3.254431
  C      -2.920531     -1.208034      3.217826
  C      -2.969358      0.248060      2.751382
  C      -3.938042      0.404324      1.576821
  C      -3.553171     -0.534467      0.431915
  C      -3.450366     -1.988124      0.906106
  C      -7.249548     -4.277629      3.541002
  C      -7.799760     -5.413017      4.446524
  C      -6.970689     -5.721545      5.691101
  C      -7.175054     -7.136091      6.243903
  C      -8.577588     -7.337341      6.785642
  Cl     -8.785654     -8.989824      7.502892
  C      -7.259079     -2.952522      4.328395
  C      -6.885559     -1.744352      3.469311
  C      -7.837955     -1.593398      2.281917
  C      -7.897239     -2.894355      1.476533
  C      -8.262813     -4.074179      2.379841
  C      -2.556445     -5.374156      6.486041
  C      -3.706088     -5.395165      7.521888
  C      -3.367919     -4.937184      8.940163
  C      -4.602342     -4.921156      9.841311
  C      -4.339089     -4.440187     11.254521
  Cl     -3.270043     -5.582579     12.179271
  C      -1.466605     -6.399529      6.876295
  C      -0.191669     -6.188884      6.059074
  C       0.487999     -4.859113      6.453660
  C      -0.516296     -3.890053      7.097820
  C      -1.884235     -3.965775      6.418848
  H      -0.806982     -2.530182      0.802131
  H      -0.979383     -0.885902      1.364260
  H      -0.025606     -3.216807      3.125894
  H      -0.140524     -1.536074      3.634624
  H       1.565344     -2.429388      1.242787
  H       1.522907     -0.823849      1.979421
  H       2.400270     -1.914319      4.152623
  H       3.529964     -1.895464      2.765221
  H      -3.928116     -1.484478      3.540277
  H      -2.276064     -1.328647      4.098893
  H      -1.969018      0.608331      2.456912
  H      -3.286537      0.880061      3.595493
  H      -3.964030      1.447997      1.226817
  H      -4.956652      0.152150      1.921199
  H      -2.592265     -0.207851      0.000197
  H      -4.293487     -0.472460     -0.381631
  H      -3.125265     -2.622625      0.066364
  H      -4.449013     -2.344664      1.209458
  H      -8.823392     -5.123884      4.733836
  H      -7.903935     -6.328638      3.839063
  H      -7.178356     -4.986192      6.485126
  H      -5.899156     -5.610772      5.451401
  H      -6.450253     -7.327504      7.048745
  H      -6.982118     -7.877387      5.451401
  H      -9.343286     -7.252843      6.005953
  H      -8.803599     -6.625800      7.589765
  H      -6.613747     -3.031342      5.208129
  H      -8.289073     -2.820883      4.701551
  H      -6.879613     -0.826814      4.079270
  H      -5.864124     -1.883993      3.086128
  H      -7.532481     -0.751567      1.640520
  H      -8.850440     -1.360101      2.656384
  H      -6.912073     -3.075412      1.014322
  H      -8.626442     -2.807165      0.656020
  H      -8.394342     -4.995717      1.795938
  H      -9.241769     -3.874157      2.846504
  H      -4.503710     -4.753890      7.117216
  H      -4.114420     -6.421080      7.566973
  H      -2.609411     -5.593672      9.392792
  H      -2.937283     -3.923337      8.914276
  H      -5.059539     -5.922847      9.879477
  H      -5.359876     -4.241531      9.411606
  H      -3.819597     -3.473711     11.266130
  H      -5.261618     -4.362813     11.840821
  H      -1.844825     -7.426741      6.797398
  H      -1.235258     -6.256877      7.942199
  H      -0.460587     -6.161484      4.990733
  H       0.502095     -7.033015      6.184555
  H       1.315389     -5.051252      7.154197
  H       0.933968     -4.393780      5.561733
  H      -0.138500     -2.858160      7.027066
  H      -0.615767     -4.102791      8.173931
  H      -2.559856     -3.212230      6.841032
  H      -1.756668     -3.695814      5.359818
  N      -4.345357     -3.063034      5.050351
  N      -4.447354     -2.159954      5.914146
  H      -5.131142     -1.434901      5.649646
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668101-fEqO/orca E -7215.056755503655
  N      -2.721058     -3.595387      2.570943
  C      -2.052612     -4.552374      1.677188
  C      -2.280018     -5.992620      2.104817
  N      -3.670532     -6.152300      2.544635
  C      -4.634730     -6.056564      1.445439
  C      -5.996835     -5.685717      1.989716
  N      -5.907060     -4.656903      3.032287
  Mo     -4.057961     -4.403319      3.855498
  N      -3.161029     -5.687331      5.104792
  C      -3.183064     -7.098971      4.743424
  C      -3.903430     -7.309091      3.419049
  H      -3.697833     -7.708927      5.511340
  H      -2.158715     -7.507906      4.667427
  H      -4.987924     -7.372821      3.581162
  H      -3.571599     -8.246700      2.934644
  H      -6.588086     -5.326827      1.131149
  H      -6.522317     -6.586924      2.360419
  H      -4.280767     -5.264512      0.773384
  H      -4.678884     -7.000835      0.870616
  H      -0.959887     -4.399136      1.676964
  H      -2.373159     -4.411538      0.626403
  H      -1.641327     -6.227547      2.964886
  H      -2.036610     -6.695168      1.286044
  C      -2.530603     -2.186996      2.109539
  C      -1.048762     -1.910393      1.752182
  C      -0.032636     -2.174046      2.862958
  C       1.394569     -1.895928      2.393661
  C       2.472319     -2.294229      3.382158
  Cl      2.638904     -4.100735      3.496978
  C      -2.975381     -1.212911      3.207798
  C      -3.003285      0.252085      2.769581
  C      -3.925745      0.432211      1.562571
  C      -3.501243     -0.484277      0.414062
  C      -3.422984     -1.947078      0.863202
  C      -7.262999     -4.301331      3.550966
  C      -7.789532     -5.438262      4.466190
  C      -6.935318     -5.725799      5.698064
  C      -7.110724     -7.138307      6.266392
  C      -8.501067     -7.356463      6.831431
  Cl     -8.674732     -9.008365      7.558388
  C      -7.262847     -2.976994      4.334344
  C      -6.913074     -1.765864      3.470660
  C      -7.872667     -1.622054      2.289527
  C      -7.940541     -2.925560      1.490933
  C      -8.293512     -4.099467      2.403488
  C      -2.540141     -5.369053      6.435012
  C      -3.690274     -5.324519      7.467691
  C      -3.332976     -4.865124      8.880193
  C      -4.565826     -4.775855      9.777641
  C      -4.283721     -4.280161     11.181428
  Cl     -3.266557     -5.450596     12.130049
  C      -1.496460     -6.435946      6.844266
  C      -0.207705     -6.298067      6.034018
  C       0.528305     -4.993808      6.408897
  C      -0.435668     -3.971366      7.029721
  C      -1.801883     -3.997284      6.343071
  H      -0.767631     -2.491773      0.858803
  H      -0.963920     -0.858967      1.439932
  H      -0.109091     -3.214128      3.215869
  H      -0.250375     -1.545050      3.740840
  H       1.587654     -2.405072      1.435282
  H       1.515507     -0.815509      2.197898
  H       2.250948     -1.950693      4.400595
  H       3.461848     -1.930592      3.083705
  H      -3.994581     -1.487414      3.494009
  H      -2.367605     -1.357050      4.111239
  H      -1.991722      0.616858      2.522525
  H      -3.350818      0.868977      3.612935
  H      -3.940920      1.482869      1.233562
  H      -4.957056      0.173961      1.864021
  H      -2.523447     -0.154116      0.024963
  H      -4.208893     -0.401117     -0.426245
  H      -3.070573     -2.570046      0.026250
  H      -4.435010     -2.302069      1.120515
  H      -8.815439     -5.166517      4.764090
  H      -7.890141     -6.358749      3.866274
  H      -7.131137     -4.984486      6.489587
  H      -5.869368     -5.605281      5.438182
  H      -6.369152     -7.314428      7.059679
  H      -6.918193     -7.882280      5.476209
  H      -9.281075     -7.286008      6.064551
  H      -8.725028     -6.644773      7.636067
  H      -6.607663     -3.049369      5.207295
  H      -8.288196     -2.851555      4.724413
  H      -6.913066     -0.848971      4.081878
  H      -5.891001     -1.886480      3.081617
  H      -7.573601     -0.782415      1.642386
  H      -8.882577     -1.385408      2.669917
  H      -6.962077     -3.110107      1.015191
  H      -8.679266     -2.841549      0.678502
  H      -8.438225     -5.023840      1.827520
  H      -9.265405     -3.896859      2.884322
  H      -4.453312     -4.647727      7.055691
  H      -4.150373     -6.327839      7.521125
  H      -2.604923     -5.547822      9.344001
  H      -2.854549     -3.873166      8.839747
  H      -5.072846     -5.752606      9.832650
  H      -5.290992     -4.070172      9.333628
  H      -3.722040     -3.337523     11.177391
  H      -5.202299     -4.151373     11.764997
  H      -1.921394     -7.446069      6.782666
  H      -1.264672     -6.287956      7.909438
  H      -0.465803     -6.280282      4.962622
  H       0.445783     -7.170589      6.179925
  H       1.344340     -5.209235      7.116170
  H       0.999774     -4.565586      5.511673
  H      -0.011618     -2.958282      6.947619
  H      -0.550266     -4.161620      8.108646
  H      -2.443796     -3.200618      6.737373
  H      -1.654092     -3.755341      5.279089
  N      -4.364095     -3.074878      5.023881
  N      -4.465030     -2.182889      5.902313
  H      -5.171997     -1.476068      5.648117
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668101-fEqO/orca E -7215.057771609219
  N      -2.738475     -3.581277      2.547535
  C      -2.074101     -4.531343      1.643455
  C      -2.277450     -5.972543      2.079926
  N      -3.661548     -6.151502      2.533143
  C      -4.639846     -6.065304      1.443888
  C      -6.000539     -5.708985      2.002271
  N      -5.910617     -4.680090      3.044890
  Mo     -4.057386     -4.393445      3.845352
  N      -3.148423     -5.665404      5.097047
  C      -3.146691     -7.078946      4.737808
  C      -3.874921     -7.304109      3.419613
  H      -3.645218     -7.697368      5.509509
  H      -2.115685     -7.471173      4.655737
  H      -4.957260     -7.377829      3.592398
  H      -3.539275     -8.243853      2.941413
  H      -6.605972     -5.357392      1.149904
  H      -6.511127     -6.617166      2.377478
  H      -4.302676     -5.270554      0.765929
  H      -4.682057     -7.009675      0.868479
  H      -0.982980     -4.368057      1.625349
  H      -2.412379     -4.396905      0.597013
  H      -1.624638     -6.195732      2.933051
  H      -2.029754     -6.672822      1.259976
  C      -2.524884     -2.165674      2.119149
  C      -1.043789     -1.904944      1.743544
  C      -0.006775     -2.242928      2.813683
  C       1.411114     -1.950606      2.325085
  C       2.510821     -2.441080      3.245413
  Cl      2.658305     -4.252507      3.199848
  C      -2.936972     -1.213476      3.249200
  C      -2.942112      0.264049      2.853478
  C      -3.874846      0.494492      1.663236
  C      -3.482632     -0.397686      0.484739
  C      -3.430026     -1.873615      0.893344
  C      -7.272666     -4.331430      3.557742
  C      -7.793577     -5.473066      4.472176
  C      -6.947232     -5.746698      5.712835
  C      -7.113905     -7.158782      6.285148
  C      -8.507827     -7.390604      6.835449
  Cl     -8.672495     -9.043674      7.561491
  C      -7.295654     -3.005952      4.336058
  C      -6.952545     -1.793126      3.472075
  C      -7.894846     -1.667284      2.274861
  C      -7.940461     -2.976850      1.484250
  C      -8.294361     -4.146217      2.401316
  C      -2.540884     -5.337847      6.433543
  C      -3.701821     -5.296682      7.454259
  C      -3.362758     -4.834819      8.870279
  C      -4.606790     -4.751138      9.752173
  C      -4.346198     -4.243446     11.155877
  Cl     -3.326149     -5.395736     12.123643
  C      -1.498099     -6.399785      6.858032
  C      -0.193264     -6.252498      6.074980
  C       0.526693     -4.943572      6.465214
  C      -0.456427     -3.927144      7.063835
  C      -1.805855     -3.964662      6.346066
  H      -0.795059     -2.447813      0.816567
  H      -0.941616     -0.841723      1.479015
  H      -0.085877     -3.301788      3.107656
  H      -0.196667     -1.664502      3.732165
  H       1.568761     -2.385608      1.324309
  H       1.544582     -0.859890      2.208844
  H       2.323308     -2.183359      4.295722
  H       3.496305     -2.064357      2.949225
  H      -3.958845     -1.475624      3.543441
  H      -2.321380     -1.395702      4.140724
  H      -1.926583      0.617995      2.605633
  H      -3.269230      0.863186      3.717768
  H      -3.875181      1.554277      1.363540
  H      -4.907452      0.246788      1.970688
  H      -2.502702     -0.077355      0.091953
  H      -4.198506     -0.275984     -0.344136
  H      -3.103861     -2.481840      0.035108
  H      -4.446567     -2.212328      1.156332
  H      -8.827730     -5.218848      4.758406
  H      -7.872929     -6.396964      3.873815
  H      -7.155772     -5.003753      6.499985
  H      -5.880663     -5.617431      5.460526
  H      -6.378821     -7.324491      7.087259
  H      -6.903837     -7.903319      5.499554
  H      -9.280365     -7.328675      6.060014
  H      -8.747829     -6.680727      7.637334
  H      -6.650450     -3.066842      5.216704
  H      -8.326611     -2.891979      4.716085
  H      -6.978464     -0.874322      4.080636
  H      -5.921116     -1.895468      3.100835
  H      -7.591270     -0.830087      1.626371
  H      -8.913020     -1.434596      2.636385
  H      -6.954604     -3.156934      1.020763
  H      -8.669924     -2.905127      0.662004
  H      -8.426046     -5.076864      1.830969
  H      -9.272332     -3.948773      2.872286
  H      -4.462712     -4.621863      7.036635
  H      -4.158969     -6.301705      7.501181
  H      -2.635118     -5.511661      9.343961
  H      -2.890556     -3.839313      8.833438
  H      -5.107232     -5.731713      9.807607
  H      -5.332821     -4.054450      9.294646
  H      -3.795291     -3.294278     11.152624
  H      -5.272785     -4.122171     11.728708
  H      -1.916359     -7.412750      6.786200
  H      -1.287337     -6.254120      7.928059
  H      -0.426452     -6.236750      4.997548
  H       0.462056     -7.121262      6.235851
  H       1.330556     -5.152758      7.188595
  H       1.012502     -4.512713      5.576797
  H      -0.037238     -2.910998      6.991294
  H      -0.593594     -4.117675      8.140465
  H      -2.459116     -3.166251      6.718792
  H      -1.635392     -3.732852      5.282915
  N      -4.356345     -3.061224      4.996990
  N      -4.451592     -2.168215      5.870529
  H      -5.180616     -1.477596      5.621923
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668101-fEqO/orca E -7215.058509108954
  N      -2.748187     -3.572922      2.519288
  C      -2.096210     -4.520125      1.601226
  C      -2.282076     -5.962540      2.042182
  N      -3.660209     -6.150437      2.516244
  C      -4.659283     -6.061208      1.442709
  C      -6.014435     -5.711075      2.024891
  N      -5.909190     -4.688397      3.075581
  Mo     -4.042841     -4.390919      3.840764
  N      -3.117266     -5.664429      5.081834
  C      -3.100576     -7.078390      4.712426
  C      -3.851682     -7.305926      3.406072
  H      -3.579643     -7.709105      5.485777
  H      -2.066964     -7.458710      4.611593
  H      -4.929803     -7.385001      3.600364
  H      -3.521802     -8.245227      2.923416
  H      -6.632759     -5.356939      1.183125
  H      -6.515892     -6.624467      2.400341
  H      -4.337106     -5.260794      0.763881
  H      -4.709747     -7.000961      0.860652
  H      -1.007052     -4.351006      1.555734
  H      -2.459530     -4.390570      0.562490
  H      -1.612508     -6.180368      2.883783
  H      -2.039605     -6.659340      1.217679
  C      -2.527878     -2.161237      2.082327
  C      -1.041428     -1.909028      1.724025
  C      -0.022230     -2.256087      2.807966
  C       1.405455     -1.970693      2.344126
  C       2.484119     -2.498106      3.269475
  Cl      2.602009     -4.310239      3.185754
  C      -2.961371     -1.187367      3.185746
  C      -2.952017      0.283459      2.766290
  C      -3.860180      0.495832      1.553783
  C      -3.449281     -0.418917      0.399266
  C      -3.411111     -1.887261      0.836231
  C      -7.263225     -4.326782      3.600278
  C      -7.800932     -5.467792      4.509366
  C      -6.957330     -5.771608      5.745469
  C      -7.161862     -7.182142      6.309233
  C      -8.561832     -7.380539      6.857409
  Cl     -8.771433     -9.034611      7.568797
  C      -7.255812     -3.008040      4.390482
  C      -6.892052     -1.794265      3.534498
  C      -7.834118     -1.642891      2.339247
  C      -7.912002     -2.947156      1.541288
  C      -8.288638     -4.113312      2.454105
  C      -2.523210     -5.337024      6.425180
  C      -3.690902     -5.338523      7.440069
  C      -3.378572     -4.876794      8.862506
  C      -4.633319     -4.843971      9.732743
  C      -4.405588     -4.330715     11.140511
  Cl     -3.346504     -5.442445     12.113271
  C      -1.450935     -6.369067      6.851300
  C      -0.134121     -6.162792      6.100877
  C       0.530381     -4.834891      6.525759
  C      -0.503618     -3.858192      7.104554
  C      -1.831510     -3.941370      6.351440
  H      -0.785183     -2.455773      0.801331
  H      -0.927868     -0.846628      1.460931
  H      -0.112239     -3.316508      3.093987
  H      -0.223744     -1.681221      3.725936
  H       1.571693     -2.386676      1.336671
  H       1.554582     -0.879688      2.253412
  H       2.284874     -2.260536      4.322387
  H       3.479723     -2.131390      2.995425
  H      -3.991927     -1.439691      3.458056
  H      -2.366657     -1.356651      4.093754
  H      -1.930547      0.630923      2.534276
  H      -3.296773      0.897271      3.613229
  H      -3.851189      1.550093      1.235001
  H      -4.899188      0.256317      1.846107
  H      -2.460670     -0.110223      0.019064
  H      -4.149049     -0.309075     -0.444911
  H      -3.073067     -2.512941     -0.005028
  H      -4.433725     -2.216415      1.089118
  H      -8.829990     -5.200115      4.801296
  H      -7.896075     -6.384813      3.902259
  H      -7.144363     -5.028883      6.538316
  H      -5.889432     -5.669823      5.488027
  H      -6.432530     -7.372115      7.111368
  H      -6.970853     -7.927345      5.519353
  H      -9.331517     -7.290832      6.081892
  H      -8.782375     -6.671416      7.665494
  H      -6.605304     -3.089710      5.266138
  H      -8.281080     -2.876228      4.779125
  H      -6.905235     -0.880158      4.150762
  H      -5.861230     -1.908718      3.162253
  H      -7.509742     -0.810906      1.694243
  H      -8.846101     -1.386834      2.701893
  H      -6.932503     -3.146657      1.072424
  H      -8.643466     -2.854529      0.722924
  H      -8.445212     -5.037882      1.879729
  H      -9.258078     -3.896055      2.933464
  H      -4.471647     -4.685380      7.025687
  H      -4.114731     -6.358134      7.474653
  H      -2.631745     -5.531039      9.338065
  H      -2.942975     -3.864346      8.837061
  H      -5.096003     -5.843336      9.780956
  H      -5.380807     -4.174159      9.269778
  H      -3.894917     -3.359357     11.144555
  H      -5.341278     -4.250775     11.705769
  H      -1.830377     -7.394980      6.754165
  H      -1.266107     -6.234865      7.927534
  H      -0.338926     -6.139960      5.018014
  H       0.546926     -7.010289      6.268434
  H       1.320864     -5.024131      7.269023
  H       1.025091     -4.378790      5.654951
  H      -0.119648     -2.827120      7.050432
  H      -0.661966     -4.062443      8.175732
  H      -2.519517     -3.164078      6.708219
  H      -1.643691     -3.710712      5.291037
  N      -4.325627     -3.063106      5.006474
  N      -4.413869     -2.181459      5.888945
  H      -5.168291     -1.505895      5.667817
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668101-fEqO/orca E -7215.059151368801
  N      -2.766291     -3.543731      2.500519
  C      -2.113444     -4.484237      1.574861
  C      -2.281220     -5.929239      2.014942
  N      -3.656498     -6.134139      2.490211
  C      -4.659944     -6.047376      1.421668
  C      -6.015572     -5.718432      2.014224
  N      -5.917577     -4.698656      3.068814
  Mo     -4.050561     -4.376621      3.822958
  N      -3.117884     -5.650985      5.060197
  C      -3.085139     -7.062512      4.681500
  C      -3.838570     -7.292426      3.377900
  H      -3.551668     -7.705101      5.452466
  H      -2.046962     -7.428410      4.573167
  H      -4.915672     -7.377865      3.576325
  H      -3.505367     -8.230108      2.893999
  H      -6.642735     -5.370605      1.177246
  H      -6.501501     -6.641129      2.388084
  H      -4.350378     -5.237924      0.747563
  H      -4.703664     -6.982898      0.832224
  H      -1.026599     -4.306409      1.518513
  H      -2.487164     -4.357239      0.539762
  H      -1.606639     -6.140092      2.854739
  H      -2.030267     -6.620949      1.188438
  C      -2.527471     -2.127752      2.084300
  C      -1.032737     -1.886280      1.754440
  C      -0.040865     -2.286432      2.845024
  C       1.402744     -2.012292      2.425194
  C       2.445552     -2.616483      3.345415
  Cl      2.512512     -4.425453      3.174035
  C      -2.968793     -1.160226      3.190457
  C      -2.937677      0.315037      2.786620
  C      -3.823437      0.550934      1.561463
  C      -3.405336     -0.357863      0.404612
  C      -3.390015     -1.831172      0.827443
  C      -7.274585     -4.355566      3.600544
  C      -7.781515     -5.501028      4.521948
  C      -6.919992     -5.778493      5.752589
  C      -7.102616     -7.181665      6.342412
  C      -8.494901     -7.387724      6.907480
  Cl     -8.678682     -9.033208      7.645880
  C      -7.282995     -3.033729      4.385973
  C      -6.963634     -1.813351      3.520613
  C      -7.922261     -1.689262      2.335192
  C      -7.978704     -2.998162      1.543008
  C      -8.318324     -4.167835      2.465883
  C      -2.516039     -5.329889      6.401678
  C      -3.685823     -5.297853      7.413671
  C      -3.373701     -4.829741      8.833962
  C      -4.635751     -4.767565      9.692379
  C      -4.414043     -4.240832     11.096410
  Cl     -3.377265     -5.353686     12.092048
  C      -1.469930     -6.386017      6.835323
  C      -0.140798     -6.211835      6.099156
  C       0.550546     -4.899819      6.531607
  C      -0.469116     -3.894793      7.089312
  C      -1.788156     -3.953385      6.317739
  H      -0.770705     -2.409265      0.819484
  H      -0.897263     -0.818136      1.527003
  H      -0.155852     -3.354670      3.089490
  H      -0.254079     -1.741775      3.778875
  H       1.581097     -2.380349      1.401031
  H       1.581049     -0.922186      2.394498
  H       2.228459     -2.426104      4.404634
  H       3.457442     -2.266056      3.111912
  H      -4.006366     -1.404337      3.443146
  H      -2.390443     -1.343975      4.106272
  H      -1.908812      0.654626      2.575789
  H      -3.290875      0.923023      3.634555
  H      -3.797166      1.608333      1.253310
  H      -4.869861      0.321524      1.834949
  H      -2.407278     -0.057343      0.042344
  H      -4.090585     -0.231325     -0.449379
  H      -3.047360     -2.452123     -0.015503
  H      -4.420009     -2.151481      1.063403
  H      -8.813510     -5.252997      4.821153
  H      -7.862165     -6.424383      3.921569
  H      -7.105487     -5.025597      6.536518
  H      -5.857488     -5.669475      5.478549
  H      -6.363711     -7.348931      7.141623
  H      -6.909872     -7.938454      5.563747
  H      -9.272985     -7.318255      6.138057
  H      -8.715566     -6.668760      7.707089
  H      -6.614479     -3.097945      5.250713
  H      -8.303634     -2.923849      4.793391
  H      -6.996560     -0.897963      4.134806
  H      -5.934869     -1.899469      3.137251
  H      -7.621954     -0.853344      1.683073
  H      -8.936072     -1.453350      2.706499
  H      -7.000373     -3.177200      1.063534
  H      -8.721858     -2.925574      0.732859
  H      -8.464912     -5.098576      1.898698
  H      -9.285510     -3.967501      2.957313
  H      -4.452016     -4.631890      6.991823
  H      -4.130857     -6.308615      7.453908
  H      -2.642109     -5.492525      9.321518
  H      -2.920719     -3.824773      8.802710
  H      -5.114484     -5.759412      9.747211
  H      -5.368384     -4.091716      9.214009
  H      -3.891586     -3.275542     11.093320
  H      -5.353892     -4.142962     11.652216
  H      -1.870692     -7.403200      6.733294
  H      -1.291986     -6.257485      7.913784
  H      -0.330452     -6.186472      5.013062
  H       0.517179     -7.075514      6.277499
  H       1.324167     -5.106354      7.288197
  H       1.071190     -4.460844      5.666984
  H      -0.060827     -2.872884      7.035726
  H      -0.647728     -4.089324      8.159224
  H      -2.460085     -3.152854      6.653065
  H      -1.579136     -3.747328      5.256206
  N      -4.346837     -3.054319      4.998866
  N      -4.450034     -2.183274      5.889932
  H      -5.226668     -1.528577      5.683488
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668101-fEqO/orca E -7215.059466070598
  N      -2.780900     -3.539387      2.452697
  C      -2.145828     -4.479073      1.510973
  C      -2.294399     -5.923499      1.960354
  N      -3.661830     -6.137238      2.455194
  C      -4.680627     -6.055227      1.401547
  C      -6.028477     -5.735576      2.015487
  N      -5.922858     -4.711612      3.066075
  Mo     -4.046373     -4.370962      3.790844
  N      -3.107686     -5.643394      5.027757
  C      -3.059731     -7.053794      4.642463
  C      -3.827958     -7.292538      3.349712
  H      -3.506885     -7.705931      5.416681
  H      -2.017544     -7.403615      4.519639
  H      -4.902180     -7.379844      3.563793
  H      -3.498712     -8.232287      2.866647
  H      -6.670465     -5.396530      1.186872
  H      -6.500568     -6.661650      2.399421
  H      -4.386054     -5.242545      0.724635
  H      -4.728376     -6.989956      0.810980
  H      -1.062129     -4.298794      1.424952
  H      -2.546177     -4.356693      0.485882
  H      -1.605548     -6.124307      2.791503
  H      -2.047650     -6.616232      1.133157
  C      -2.525817     -2.116621      2.069599
  C      -1.020666     -1.865835      1.796515
  C      -0.073081     -2.318319      2.905949
  C       1.390181     -2.042807      2.560557
  C       2.382165     -2.728428      3.480617
  Cl      2.411449     -4.525680      3.201932
  C      -3.004908     -1.175924      3.184322
  C      -2.969530      0.308821      2.815145
  C      -3.815233      0.573199      1.566776
  C      -3.361165     -0.311298      0.404073
  C      -3.355360     -1.793448      0.795491
  C      -7.277473     -4.375538      3.609273
  C      -7.769027     -5.523174      4.535807
  C      -6.897683     -5.790002      5.761875
  C      -7.085614     -7.180816      6.378905
  C      -8.475195     -7.367962      6.957540
  Cl     -8.664403     -8.999144      7.726677
  C      -7.283932     -3.054814      4.396632
  C      -6.986582     -1.829636      3.529265
  C      -7.958346     -1.711970      2.353282
  C      -8.015346     -3.020593      1.560243
  C      -8.335568     -4.193462      2.487099
  C      -2.495544     -5.320335      6.365274
  C      -3.662255     -5.275691      7.379427
  C      -3.355408     -4.787293      8.793876
  C      -4.623134     -4.725308      9.644644
  C      -4.417138     -4.174262     11.041841
  Cl     -3.369697     -5.256061     12.061040
  C      -1.454509     -6.379646      6.804502
  C      -0.116615     -6.210222      6.083946
  C       0.574763     -4.901422      6.527230
  C      -0.451316     -3.887253      7.059667
  C      -1.757881     -3.949458      6.266244
  H      -0.729528     -2.352418      0.850359
  H      -0.873697     -0.789978      1.618108
  H      -0.206896     -3.394979      3.096015
  H      -0.322473     -1.814752      3.854149
  H       1.602905     -2.348330      1.522226
  H       1.588966     -0.956759      2.608580
  H       2.126360     -2.597477      4.540584
  H       3.410950     -2.391005      3.309022
  H      -4.049111     -1.432214      3.401439
  H      -2.451251     -1.375295      4.112358
  H      -1.935831      0.657489      2.646418
  H      -3.353115      0.894621      3.665806
  H      -3.777992      1.637210      1.282634
  H      -4.870930      0.341044      1.801197
  H      -2.352770     -0.002677      0.077998
  H      -4.020510     -0.167195     -0.467653
  H      -2.989898     -2.395191     -0.051604
  H      -4.391095     -2.120339      0.998445
  H      -8.801209     -5.282397      4.840862
  H      -7.844793     -6.448945      3.937391
  H      -7.069495     -5.022799      6.535438
  H      -5.838762     -5.693981      5.472822
  H      -6.342832     -7.336569      7.177570
  H      -6.902385     -7.954218      5.613999
  H      -9.258469     -7.306694      6.192425
  H      -8.685207     -6.633393      7.746152
  H      -6.600271     -3.117506      5.250112
  H      -8.298416     -2.952588      4.821596
  H      -7.025453     -0.915928      4.146094
  H      -5.960576     -1.903890      3.136521
  H      -7.667090     -0.874455      1.698423
  H      -8.970038     -1.480740      2.733523
  H      -7.041473     -3.191358      1.068541
  H      -8.769247     -2.952283      0.759359
  H      -8.485423     -5.125364      1.922418
  H      -9.297212     -3.997673      2.991577
  H      -4.431518     -4.617702      6.950660
  H      -4.104529     -6.287699      7.432437
  H      -2.620384     -5.437822      9.293279
  H      -2.911287     -3.778408      8.750927
  H      -5.091782     -5.721745      9.710809
  H      -5.359485     -4.064342      9.150606
  H      -3.908969     -3.201213     11.026024
  H      -5.361790     -4.081765     11.590781
  H      -1.855183     -7.395809      6.695872
  H      -1.286555     -6.254303      7.885595
  H      -0.289844     -6.185007      4.994561
  H       0.535042     -7.076871      6.272624
  H       1.331276     -5.111070      7.300380
  H       1.116510     -4.470748      5.671227
  H      -0.039067     -2.866675      7.006366
  H      -0.649289     -4.073951      8.127594
  H      -2.429922     -3.137664      6.573675
  H      -1.528619     -3.771147      5.204013
  N      -4.324591     -3.037386      4.958174
  N      -4.418405     -2.165437      5.849309
  H      -5.209218     -1.522730      5.664085
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668101-fEqO/orca E -7215.059769695422
  N      -2.790024     -3.519081      2.449166
  C      -2.160510     -4.450069      1.494965
  C      -2.289424     -5.896842      1.941718
  N      -3.651819     -6.126071      2.443853
  C      -4.677129     -6.051032      1.395993
  C      -6.024390     -5.746242      2.018125
  N      -5.922703     -4.721947      3.068515
  Mo     -4.045803     -4.365674      3.788199
  N      -3.100311     -5.638238      5.021241
  C      -3.031059     -7.044379      4.623983
  C      -3.801541     -7.286363      3.334098
  H      -3.464562     -7.709352      5.394880
  H      -1.983488     -7.375332      4.494670
  H      -4.873609     -7.384529      3.553327
  H      -3.465313     -8.220806      2.845918
  H      -6.674324     -5.412504      1.193294
  H      -6.485176     -6.676816      2.404421
  H      -4.394069     -5.232648      0.721538
  H      -4.718811     -6.983870      0.802109
  H      -1.079825     -4.258558      1.392602
  H      -2.577485     -4.327555      0.477002
  H      -1.593520     -6.091135      2.768447
  H      -2.040098     -6.585258      1.111868
  C      -2.529096     -2.095619      2.071288
  C      -1.022522     -1.854306      1.798212
  C      -0.076763     -2.326656      2.900914
  C       1.388830     -2.066717      2.552900
  C       2.373352     -2.793969      3.448397
  Cl      2.355413     -4.585478      3.133261
  C      -3.004584     -1.150664      3.183874
  C      -2.957082      0.333366      2.812480
  C      -3.795242      0.605600      1.561013
  C      -3.347251     -0.286652      0.402060
  C      -3.354999     -1.767984      0.796069
  C      -7.277709     -4.390553      3.611328
  C      -7.764233     -5.532005      4.546989
  C      -6.891884     -5.781461      5.774951
  C      -7.088874     -7.157280      6.421296
  C      -8.479288     -7.323026      7.004457
  Cl     -8.677596     -8.935300      7.810303
  C      -7.284230     -3.064178      4.388937
  C      -6.990145     -1.846842      3.510412
  C      -7.964879     -1.739465      2.335862
  C      -8.022447     -3.054177      1.553255
  C      -8.337946     -4.220227      2.490176
  C      -2.490745     -5.319752      6.361747
  C      -3.659818     -5.285926      7.372660
  C      -3.363816     -4.796511      8.788973
  C      -4.636514     -4.754646      9.633769
  C      -4.445889     -4.205060     11.033446
  Cl     -3.385660     -5.273085     12.053840
  C      -1.449186     -6.378322      6.799975
  C      -0.103536     -6.194257      6.098286
  C       0.576155     -4.888944      6.567610
  C      -0.462875     -3.881912      7.088803
  C      -1.755796     -3.946548      6.273194
  H      -0.738326     -2.336164      0.847484
  H      -0.867574     -0.778517      1.628019
  H      -0.222158     -3.403244      3.079216
  H      -0.318806     -1.830811      3.854918
  H       1.588425     -2.351097      1.506275
  H       1.608115     -0.986370      2.626728
  H       2.130578     -2.678815      4.513171
  H       3.408199     -2.478014      3.273637
  H      -4.050730     -1.400581      3.398917
  H      -2.452097     -1.349656      4.112190
  H      -1.920110      0.672888      2.646846
  H      -3.338413      0.922601      3.661595
  H      -3.743519      1.668244      1.274927
  H      -4.854216      0.388098      1.791989
  H      -2.335273      0.011521      0.077641
  H      -4.003176     -0.138917     -0.471377
  H      -2.993523     -2.373152     -0.050087
  H      -4.393032     -2.086907      0.999459
  H      -8.797169     -5.292172      4.849736
  H      -7.834832     -6.463637      3.957455
  H      -7.056449     -4.997490      6.532901
  H      -5.833539     -5.698615      5.479549
  H      -6.347536     -7.299113      7.223545
  H      -6.910499     -7.948697      5.674118
  H      -9.262617     -7.274342      6.238759
  H      -8.684322     -6.569974      7.776601
  H      -6.595011     -3.120401      5.237928
  H      -8.296252     -2.959473      4.818708
  H      -7.028620     -0.928194      4.119371
  H      -5.965083     -1.925938      3.116221
  H      -7.674341     -0.907659      1.673746
  H      -8.975645     -1.505251      2.716116
  H      -7.049595     -3.226472      1.060383
  H      -8.778786     -2.993482      0.754378
  H      -8.487003     -5.156814      1.933393
  H      -9.298558     -4.021829      2.995391
  H      -4.434527     -4.635871      6.942544
  H      -4.092028     -6.302326      7.423312
  H      -2.622551     -5.438515      9.290053
  H      -2.933878     -3.781610      8.750234
  H      -5.091089     -5.757750      9.693759
  H      -5.378865     -4.102260      9.137729
  H      -3.953507     -3.224016     11.022651
  H      -5.394298     -4.129691     11.578183
  H      -1.842168     -7.395241      6.673762
  H      -1.295050     -6.265153      7.884517
  H      -0.261734     -6.156142      5.007266
  H       0.549404     -7.060143      6.285210
  H       1.317228     -5.105107      7.353511
  H       1.133166     -4.450559      5.726044
  H      -0.054679     -2.859276      7.048245
  H      -0.677763     -4.076130      8.151731
  H      -2.435227     -3.137168      6.568862
  H      -1.508713     -3.770478      5.214949
  N      -4.335885     -3.046648      4.961109
  N      -4.439496     -2.185829      5.862224
  H      -5.245692     -1.558391      5.696014
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668101-fEqO/orca E -7215.059873923727
  N      -2.790575     -3.512238      2.443331
  C      -2.169132     -4.439545      1.480777
  C      -2.289624     -5.886806      1.926932
  N      -3.648686     -6.120468      2.436881
  C      -4.679504     -6.051008      1.393929
  C      -6.024450     -5.751113      2.022759
  N      -5.922748     -4.722420      3.068580
  Mo     -4.041683     -4.364705      3.785234
  N      -3.094577     -5.639907      5.017132
  C      -3.013608     -7.042383      4.610204
  C      -3.787696     -7.284358      3.323378
  H      -3.438164     -7.715377      5.378901
  H      -1.963129     -7.361653      4.475025
  H      -4.858089     -7.387936      3.547738
  H      -3.448687     -8.214726      2.829809
  H      -6.680826     -5.423224      1.200546
  H      -6.478866     -6.681992      2.415623
  H      -4.403438     -5.231176      0.718738
  H      -4.719413     -6.984348      0.800929
  H      -1.090361     -4.242503      1.365545
  H      -2.599175     -4.316588      0.468686
  H      -1.589205     -6.077842      2.750439
  H      -2.043114     -6.575097      1.096379
  C      -2.527737     -2.088558      2.065646
  C      -1.020993     -1.848940      1.791964
  C      -0.073702     -2.311252      2.896691
  C       1.391369     -2.059858      2.538868
  C       2.378499     -2.782130      3.435344
  Cl      2.335590     -4.578789      3.156307
  C      -3.004241     -1.141318      3.176043
  C      -2.954059      0.342036      2.801726
  C      -3.785323      0.616471      1.546545
  C      -3.336488     -0.280365      0.391850
  C      -3.349764     -1.760681      0.788207
  C      -7.278018     -4.394467      3.611918
  C      -7.760582     -5.531550      4.554323
  C      -6.889532     -5.764569      5.785485
  C      -7.097603     -7.124511      6.460416
  C      -8.490376     -7.268337      7.043836
  Cl     -8.698502     -8.859017      7.888753
  C      -7.288830     -3.062942      4.381277
  C      -6.997234     -1.852207      3.493876
  C      -7.975597     -1.753422      2.321822
  C      -8.032110     -3.072814      1.547274
  C      -8.340533     -4.234654      2.491605
  C      -2.486165     -5.328310      6.360378
  C      -3.657393     -5.304547      7.368988
  C      -3.370122     -4.817325      8.787858
  C      -4.645392     -4.797799      9.630020
  C      -4.464802     -4.257601     11.034462
  Cl     -3.392214     -5.319899     12.047288
  C      -1.443794     -6.386997      6.797360
  C      -0.092248     -6.192019      6.110499
  C       0.578475     -4.891111      6.602378
  C      -0.470306     -3.889049      7.113932
  C      -1.753442     -3.953433      6.282019
  H      -0.736830     -2.338151      0.845224
  H      -0.868527     -0.774582      1.612441
  H      -0.221330     -3.385235      3.086566
  H      -0.311959     -1.804037      3.845373
  H       1.582476     -2.355063      1.493960
  H       1.616675     -0.980446      2.602455
  H       2.150358     -2.643388      4.500307
  H       3.414558     -2.481901      3.242240
  H      -4.049884     -1.391822      3.390955
  H      -2.449993     -1.335589      4.103997
  H      -1.915764      0.678377      2.639545
  H      -3.336862      0.932761      3.648887
  H      -3.724358      1.677882      1.258650
  H      -4.846596      0.407537      1.772198
  H      -2.322447      0.013514      0.070693
  H      -3.988865     -0.133150     -0.484047
  H      -2.987310     -2.366549     -0.056727
  H      -4.388286     -2.077399      0.989580
  H      -8.794618     -5.292643      4.853330
  H      -7.825326     -6.468048      3.972493
  H      -7.047722     -4.963811      6.526668
  H      -5.830988     -5.695503      5.486605
  H      -6.359920     -7.251883      7.267969
  H      -6.922271     -7.933867      5.732340
  H      -9.271697     -7.234721      6.275621
  H      -8.693250     -6.495865      7.796902
  H      -6.596657     -3.112979      5.227176
  H      -8.299725     -2.957584      4.812947
  H      -7.032917     -0.929222      4.095776
  H      -5.973955     -1.938150      3.097550
  H      -7.688352     -0.925253      1.654114
  H      -8.985328     -1.519177      2.704100
  H      -7.060418     -3.243999      1.052383
  H      -8.791515     -3.019487      0.751152
  H      -8.487221     -5.174618      1.940354
  H      -9.300574     -4.036199      2.997550
  H      -4.436650     -4.660982      6.938192
  H      -4.080807     -6.324557      7.416937
  H      -2.622128     -5.452494      9.287265
  H      -2.953981     -3.796909      8.755309
  H      -5.086998     -5.806946      9.679808
  H      -5.393921     -4.150249      9.137567
  H      -3.985645     -3.270191     11.032445
  H      -5.415029     -4.199622     11.577770
  H      -1.830929     -7.404016      6.657105
  H      -1.300128     -6.283573      7.884127
  H      -0.239586     -6.141450      5.018946
  H       0.561756     -7.057729      6.293545
  H       1.304363     -5.114638      7.399932
  H       1.150304     -4.446512      5.774874
  H      -0.064583     -2.865348      7.082907
  H      -0.698303     -4.089236      8.172435
  H      -2.438636     -3.146930      6.570734
  H      -1.493605     -3.776068      5.227171
  N      -4.329797     -3.048044      4.962613
  N      -4.431517     -2.191841      5.868836
  H      -5.239558     -1.564644      5.714136
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668101-fEqO/orca E -7215.059909512242
  N      -2.801517     -3.502673      2.435803
  C      -2.181231     -4.421724      1.464943
  C      -2.283706     -5.869963      1.910794
  N      -3.637866     -6.118876      2.428028
  C      -4.675457     -6.064621      1.390226
  C      -6.020614     -5.777955      2.025159
  N      -5.925951     -4.741804      3.064391
  Mo     -4.043885     -4.368409      3.778194
  N      -3.086899     -5.637078      5.010400
  C      -2.978662     -7.035085      4.594831
  C      -3.755532     -7.286470      3.312268
  H      -3.384994     -7.720142      5.362438
  H      -1.922088     -7.330620      4.452210
  H      -4.823002     -7.405002      3.542906
  H      -3.405821     -8.210515      2.814517
  H      -6.685337     -5.462526      1.204867
  H      -6.462142     -6.711601      2.426218
  H      -4.413023     -5.242649      0.712394
  H      -4.706511     -6.999860      0.799842
  H      -1.106024     -4.212029      1.338009
  H      -2.624437     -4.301326      0.458455
  H      -1.578209     -6.051602      2.732113
  H      -2.033645     -6.557012      1.080414
  C      -2.533215     -2.076212      2.073419
  C      -1.024001     -1.840508      1.809821
  C      -0.082426     -2.340559      2.902870
  C       1.385370     -2.100691      2.547453
  C       2.365331     -2.862333      3.418724
  Cl      2.278028     -4.652005      3.109338
  C      -3.013563     -1.140544      3.192142
  C      -2.959634      0.346965      2.835004
  C      -3.779581      0.640126      1.577001
  C      -3.325989     -0.245679      0.416149
  C      -3.346328     -1.730126      0.795094
  C      -7.281856     -4.413961      3.605668
  C      -7.769729     -5.547765      4.549555
  C      -6.901604     -5.776830      5.782909
  C      -7.138832     -7.115762      6.488609
  C      -8.535178     -7.218352      7.072255
  Cl     -8.772408     -8.781078      7.960164
  C      -7.288756     -3.079943      4.371691
  C      -6.987660     -1.874761      3.480398
  C      -7.965965     -1.772577      2.308799
  C      -8.031220     -3.093582      1.537641
  C      -8.343562     -4.251922      2.484844
  C      -2.474292     -5.319885      6.350431
  C      -3.642141     -5.303730      7.363212
  C      -3.362061     -4.804152      8.778951
  C      -4.637090     -4.811543      9.622163
  C      -4.467181     -4.267547     11.026331
  Cl     -3.369484     -5.305128     12.037208
  C      -1.421947     -6.369017      6.788372
  C      -0.069014     -6.155353      6.109027
  C       0.585487     -4.851207      6.612463
  C      -0.477854     -3.857198      7.108869
  C      -1.752122     -3.940337      6.265255
  H      -0.741759     -2.308076      0.851933
  H      -0.864408     -0.763266      1.656674
  H      -0.243582     -3.417428      3.066464
  H      -0.314425     -1.853290      3.863229
  H       1.566913     -2.368437      1.493652
  H       1.628758     -1.027768      2.642525
  H       2.152958     -2.737006      4.488460
  H       3.405723     -2.582708      3.218762
  H      -4.059462     -1.394112      3.401084
  H      -2.460274     -1.342024      4.118924
  H      -1.919352      0.682338      2.684954
  H      -3.347144      0.927745      3.686717
  H      -3.707961      1.704114      1.301854
  H      -4.844326      0.437091      1.790465
  H      -2.308932      0.048111      0.105402
  H      -3.971909     -0.087367     -0.462416
  H      -2.980282     -2.325382     -0.055498
  H      -4.386462     -2.046627      0.986148
  H      -8.803322     -5.303718      4.845594
  H      -7.836149     -6.486011      3.971318
  H      -7.039786     -4.956366      6.506020
  H      -5.842958     -5.737948      5.479044
  H      -6.405990     -7.236636      7.301558
  H      -6.977614     -7.946390      5.781830
  H      -9.314574     -7.192405      6.302069
  H      -8.725878     -6.422479      7.803686
  H      -6.595302     -3.131889      5.215865
  H      -8.298526     -2.967961      4.803799
  H      -7.014234     -0.949359      4.078503
  H      -5.965553     -1.974365      3.084409
  H      -7.673585     -0.948164      1.638983
  H      -8.973548     -1.530867      2.691671
  H      -7.061527     -3.270056      1.041105
  H      -8.792289     -3.038608      0.743466
  H      -8.495260     -5.192142      1.935755
  H      -9.302158     -4.047101      2.990764
  H      -4.431748     -4.675400      6.929729
  H      -4.049934     -6.329418      7.419844
  H      -2.599934     -5.421168      9.279420
  H      -2.968994     -3.775112      8.742331
  H      -5.056571     -5.830133      9.671066
  H      -5.399019     -4.179722      9.130217
  H      -4.010671     -3.269631     11.023424
  H      -5.417771     -4.231411     11.570637
  H      -1.795351     -7.389975      6.641707
  H      -1.285473     -6.268357      7.876143
  H      -0.211313     -6.099107      5.017404
  H       0.593909     -7.014724      6.289336
  H       1.298375     -5.072249      7.422133
  H       1.168259     -4.402325      5.794524
  H      -0.082821     -2.829599      7.076030
  H      -0.713805     -4.054633      8.165613
  H      -2.447873     -3.137945      6.538565
  H      -1.482686     -3.772445      5.211187
  N      -4.342639     -3.053903      4.958022
  N      -4.451391     -2.203899      5.869444
  H      -5.262035     -1.579154      5.719633
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668101-fEqO/orca E -7215.059971682083
  N      -2.797683     -3.505289      2.431924
  C      -2.180494     -4.425424      1.460116
  C      -2.285501     -5.873582      1.905353
  N      -3.639297     -6.119388      2.424677
  C      -4.678822     -6.062344      1.388800
  C      -6.021667     -5.772524      2.026900
  N      -5.921900     -4.735998      3.064918
  Mo     -4.037994     -4.369184      3.776683
  N      -3.083639     -5.641547      5.006502
  C      -2.981049     -7.039953      4.590950
  C      -3.758891     -7.287609      3.308282
  H      -3.390385     -7.723281      5.358591
  H      -1.925639     -7.339898      4.448560
  H      -4.826602     -7.403906      3.539199
  H      -3.411633     -8.211900      2.809087
  H      -6.688745     -5.456407      1.208692
  H      -6.463912     -6.705076      2.429909
  H      -4.415696     -5.241466      0.709601
  H      -4.713139     -6.997949      0.799158
  H      -1.105524     -4.217659      1.331638
  H      -2.625464     -4.304050      0.454131
  H      -1.579245     -6.057795      2.725572
  H      -2.039009     -6.561099      1.074244
  C      -2.535771     -2.078053      2.066444
  C      -1.027498     -1.832749      1.805628
  C      -0.085184     -2.322062      2.902309
  C       1.381568     -2.076366      2.547746
  C       2.365692     -2.821201      3.428630
  Cl      2.290927     -4.615212      3.141238
  C      -3.023262     -1.143792      3.182826
  C      -2.978691      0.343459      2.823449
  C      -3.799082      0.628445      1.563884
  C      -3.337522     -0.255586      0.404759
  C      -3.348237     -1.739639      0.786050
  C      -7.275514     -4.405410      3.610201
  C      -7.759038     -5.539667      4.555894
  C      -6.879972     -5.776280      5.780313
  C      -7.119354     -7.114763      6.486344
  C      -8.510212     -7.209244      7.084183
  Cl     -8.747762     -8.771216      7.973507
  C      -7.280718     -3.070298      4.374510
  C      -6.981806     -1.865755      3.481285
  C      -7.962616     -1.765134      2.311695
  C      -8.029433     -3.087150      1.542330
  C      -8.339784     -4.244310      2.491437
  C      -2.475597     -5.328997      6.350386
  C      -3.649975     -5.302248      7.355742
  C      -3.371441     -4.807997      8.773781
  C      -4.649366     -4.801837      9.612441
  C      -4.477569     -4.263370     11.018538
  Cl     -3.397080     -5.317385     12.031087
  C      -1.435303     -6.388204      6.794063
  C      -0.075786     -6.186427      6.124090
  C       0.587322     -4.889448      6.634428
  C      -0.470523     -3.885391      7.122555
  C      -1.740239     -3.956390      6.270836
  H      -0.739014     -2.300208      0.849473
  H      -0.875195     -0.754684      1.649747
  H      -0.241045     -3.398573      3.071810
  H      -0.320887     -1.830728      3.859785
  H       1.567314     -2.352823      1.496784
  H       1.617451     -1.000717      2.632620
  H       2.152814     -2.683857      4.496859
  H       3.404301     -2.537197      3.225078
  H      -4.067685     -1.403278      3.391560
  H      -2.470296     -1.340781      4.110992
  H      -1.940302      0.685591      2.674484
  H      -3.371098      0.923193      3.673731
  H      -3.734823      1.692676      1.287355
  H      -4.862897      0.417839      1.775940
  H      -2.322163      0.045096      0.094929
  H      -3.983272     -0.103181     -0.475070
  H      -2.976352     -2.334299     -0.062600
  H      -4.387022     -2.062610      0.974572
  H      -8.789383     -5.293297      4.861621
  H      -7.834187     -6.476200      3.975913
  H      -7.003115     -4.955169      6.505501
  H      -5.824078     -5.745231      5.466129
  H      -6.378684     -7.242594      7.291169
  H      -6.970982     -7.945254      5.776497
  H      -9.297510     -7.178282      6.322164
  H      -8.688990     -6.412738      7.818021
  H      -6.586577     -3.120264      5.218416
  H      -8.290120     -2.958489      4.807712
  H      -7.006050     -0.939537      4.078401
  H      -5.960418     -1.965465      3.083079
  H      -7.673013     -0.940972      1.640282
  H      -8.969483     -1.523685      2.697033
  H      -7.060939     -3.264593      1.043406
  H      -8.792360     -3.033222      0.749716
  H      -8.492542     -5.185221      1.943458
  H      -9.297519     -4.039468      2.999134
  H      -4.429511     -4.663841      6.918539
  H      -4.070329     -6.323207      7.408146
  H      -2.618049     -5.434004      9.276464
  H      -2.966519     -3.783309      8.740212
  H      -5.081928     -5.815117      9.657476
  H      -5.402024     -4.159473      9.119610
  H      -4.008198     -3.271372     11.019948
  H      -5.429623     -4.216228     11.559580
  H      -1.817528     -7.405641      6.644695
  H      -1.305116     -6.289322      7.882791
  H      -0.210716     -6.126619      5.031567
  H       0.578107     -7.052363      6.306279
  H       1.290304     -5.118498      7.450688
  H       1.182802     -4.445506      5.822979
  H      -0.065714     -2.861456      7.091932
  H      -0.715471     -4.079884      8.177981
  H      -2.430310     -3.147646      6.540046
  H      -1.463004     -3.788840      5.218599
  N      -4.330880     -3.056254      4.957145
  N      -4.433906     -2.207203      5.870194
  H      -5.236198     -1.572596      5.715767
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668101-fEqO/orca E -7215.059978671825
  N      -2.798733     -3.504067      2.432084
  C      -2.182037     -4.424042      1.459788
  C      -2.288002     -5.872023      1.904106
  N      -3.641775     -6.116755      2.423777
  C      -4.681596     -6.059464      1.387915
  C      -6.023795     -5.769614      2.027079
  N      -5.923510     -4.731243      3.063050
  Mo     -4.039491     -4.367627      3.776582
  N      -3.085854     -5.641256      5.004665
  C      -2.982913     -7.039838      4.589016
  C      -3.760983     -7.286385      3.306133
  H      -3.392837     -7.723068      5.356370
  H      -1.927688     -7.340438      4.446799
  H      -4.828632     -7.403744      3.536912
  H      -3.413270     -8.209749      2.805491
  H      -6.693104     -5.456008      1.209787
  H      -6.464164     -6.702289      2.432123
  H      -4.418656     -5.239415      0.707409
  H      -4.715985     -6.995740      0.799434
  H      -1.107170     -4.216673      1.331836
  H      -2.627063     -4.302126      0.453645
  H      -1.581855     -6.057814      2.724174
  H      -2.042824     -6.559530      1.072610
  C      -2.532670     -2.077257      2.068072
  C      -1.023039     -1.837968      1.808994
  C      -0.085038     -2.333338      2.906901
  C       1.383562     -2.098487      2.554270
  C       2.362382     -2.840377      3.443341
  Cl      2.280236     -4.636662      3.172076
  C      -3.014777     -1.141563      3.185362
  C      -2.966378      0.345700      2.826492
  C      -3.788660      0.632371      1.568673
  C      -3.329960     -0.251110      0.407917
  C      -3.343606     -1.735721      0.787838
  C      -7.277924     -4.403124      3.608571
  C      -7.754819     -5.539529      4.554862
  C      -6.865186     -5.782941      5.770380
  C      -7.109013     -7.119014      6.479511
  C      -8.493942     -7.201873      7.092580
  Cl     -8.733623     -8.760631      7.987237
  C      -7.292251     -3.066819      4.370718
  C      -7.004029     -1.860718      3.475653
  C      -7.986015     -1.769276      2.306433
  C      -8.041757     -3.092689      1.538761
  C      -8.343403     -4.250666      2.489398
  C      -2.478937     -5.326931      6.348855
  C      -3.652630     -5.305241      7.355502
  C      -3.373175     -4.809920      8.773075
  C      -4.647977     -4.809640      9.616248
  C      -4.472988     -4.271259     11.022075
  Cl     -3.385540     -5.322115     12.030605
  C      -1.432448     -6.381126      6.791085
  C      -0.075121     -6.171037      6.118710
  C       0.582391     -4.871680      6.629823
  C      -0.480067     -3.871810      7.116981
  C      -1.750586     -3.951179      6.267718
  H      -0.734819     -2.304530      0.852119
  H      -0.865520     -0.760155      1.655577
  H      -0.248847     -3.408340      3.077872
  H      -0.317775     -1.839294      3.863830
  H       1.570962     -2.382787      1.505576
  H       1.624476     -1.023205      2.632200
  H       2.149738     -2.691737      4.510173
  H       3.402516     -2.563221      3.237624
  H      -4.059589     -1.396877      3.396761
  H      -2.461105     -1.341125      4.112678
  H      -1.927254      0.685093      2.675886
  H      -3.355570      0.926516      3.677599
  H      -3.723869      1.696917      1.292984
  H      -4.852350      0.422307      1.782321
  H      -2.314382      0.048135      0.097229
  H      -3.976365     -0.096557     -0.471122
  H      -2.972840     -2.330972     -0.061020
  H      -4.383772     -2.056222      0.974680
  H      -8.782666     -5.293836      4.869770
  H      -7.835936     -6.474021      3.972236
  H      -6.971056     -4.959557      6.495831
  H      -5.812366     -5.762552      5.445376
  H      -6.360302     -7.253776      7.275786
  H      -6.975643     -7.950932      5.768256
  H      -9.289322     -7.166604      6.339105
  H      -8.659300     -6.402748      7.826778
  H      -6.598706     -3.108825      5.215843
  H      -8.302868     -2.962869      4.803108
  H      -7.034039     -0.933848      4.071678
  H      -5.982397     -1.952330      3.076551
  H      -7.704660     -0.943014      1.633986
  H      -8.994840     -1.536439      2.692248
  H      -7.071980     -3.263599      1.039820
  H      -8.805110     -3.045969      0.745944
  H      -8.489171     -5.193461      1.942481
  H      -9.302939     -4.052906      2.996655
  H      -4.434779     -4.669211      6.919639
  H      -4.069462     -6.327731      7.408120
  H      -2.614685     -5.431744      9.273470
  H      -2.973455     -3.783091      8.738119
  H      -5.076615     -5.824559      9.662580
  H      -5.405371     -4.170107      9.126785
  H      -4.006919     -3.277652     11.022554
  H      -5.423335     -4.227526     11.566523
  H      -1.809440     -7.400652      6.642943
  H      -1.301163     -6.281275      7.879662
  H      -0.213401     -6.109444      5.026519
  H       0.583923     -7.033975      6.296841
  H       1.284474     -5.098373      7.447717
  H       1.178552     -4.424937      5.820046
  H      -0.080817     -2.845732      7.083215
  H      -0.722373     -4.064639      8.173490
  H      -2.444680     -3.145700      6.537185
  H      -1.476512     -3.781863      5.214805
  N      -4.327789     -3.054842      4.957020
  N      -4.426344     -2.206479      5.871252
  H      -5.211918     -1.554196      5.704021
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668101-fEqO/orca E -7215.060023299635
  N      -2.798205     -3.504739      2.434590
  C      -2.181043     -4.422900      1.460547
  C      -2.282137     -5.871233      1.905131
  N      -3.635283     -6.119127      2.425825
  C      -4.675214     -6.065201      1.389565
  C      -6.017930     -5.778053      2.028677
  N      -5.919436     -4.737090      3.062281
  Mo     -4.036273     -4.372965      3.779153
  N      -3.081086     -5.646537      5.007475
  C      -2.974474     -7.044479      4.589933
  C      -3.751311     -7.290889      3.306356
  H      -3.383382     -7.729559      5.356109
  H      -1.918502     -7.342539      4.447906
  H      -4.818613     -7.411704      3.536989
  H      -3.400867     -8.212114      2.803786
  H      -6.688496     -5.468376      1.211089
  H      -6.455342     -6.711355      2.435676
  H      -4.414283     -5.245281      0.708090
  H      -4.706977     -7.002271      0.802317
  H      -1.107248     -4.211988      1.329767
  H      -2.629262     -4.302713      0.455619
  H      -1.574979     -6.055131      2.724825
  H      -2.036184     -6.558404      1.073641
  C      -2.538874     -2.076745      2.069007
  C      -1.030834     -1.829128      1.807099
  C      -0.087817     -2.316739      2.903811
  C       1.378638     -2.077232      2.545892
  C       2.364127     -2.807539      3.437031
  Cl      2.289074     -4.606362      3.181360
  C      -3.023820     -1.141778      3.185792
  C      -2.984494      0.345368      2.824671
  C      -3.810410      0.625672      1.567879
  C      -3.347969     -0.256525      0.407623
  C      -3.352929     -1.740851      0.789348
  C      -7.274164     -4.403044      3.603584
  C      -7.761265     -5.535172      4.550106
  C      -6.875156     -5.787534      5.766170
  C      -7.145429     -7.112539      6.486260
  C      -8.530957     -7.163065      7.101538
  Cl     -8.798708     -8.708057      8.012142
  C      -7.284083     -3.065360      4.363450
  C      -6.986262     -1.862807      3.466748
  C      -7.964987     -1.767645      2.295122
  C      -8.025964     -3.092038      1.529534
  C      -8.336239     -4.246665      2.481479
  C      -2.472209     -5.334406      6.351828
  C      -3.645243     -5.312150      7.359236
  C      -3.364807     -4.818096      8.777019
  C      -4.638409     -4.821021      9.621913
  C      -4.461586     -4.286017     11.028892
  Cl     -3.372391     -5.338895     12.033380
  C      -1.427584     -6.391505      6.792667
  C      -0.069325     -6.182957      6.121977
  C       0.590914     -4.888225      6.640137
  C      -0.470557     -3.884818      7.123450
  C      -1.740137     -3.960680      6.272129
  H      -0.741127     -2.294897      0.850183
  H      -0.880258     -0.750509      1.652065
  H      -0.247059     -3.391406      3.078960
  H      -0.319373     -1.819938      3.859673
  H       1.564748     -2.367028      1.498447
  H       1.614312     -1.000175      2.616657
  H       2.156095     -2.650099      4.503528
  H       3.402030     -2.527645      3.223619
  H      -4.066792     -1.402632      3.400206
  H      -2.466558     -1.336531      4.112043
  H      -1.947499      0.690277      2.671881
  H      -3.375457      0.925227      3.675662
  H      -3.751933      1.690281      1.290791
  H      -4.872552      0.409749      1.783074
  H      -2.334449      0.048203      0.095361
  H      -3.996424     -0.106871     -0.470771
  H      -2.979652     -2.334989     -0.059208
  H      -4.391409     -2.066779      0.976928
  H      -8.786999     -5.280017      4.864492
  H      -7.850933     -6.468949      3.967460
  H      -6.961885     -4.956000      6.484895
  H      -5.822712     -5.791722      5.439640
  H      -6.398500     -7.255875      7.282768
  H      -7.029719     -7.952905      5.781811
  H      -9.326445     -7.120763      6.348526
  H      -8.680809     -6.353637      7.827768
  H      -6.593405     -3.108308      5.211165
  H      -8.295711     -2.955585      4.791952
  H      -7.010901     -0.934532      4.060853
  H      -5.964394     -1.962406      3.070107
  H      -7.678020     -0.943824      1.622002
  H      -8.973459     -1.529052      2.678440
  H      -7.056043     -3.269225      1.033045
  H      -8.787368     -3.042664      0.734935
  H      -8.485780     -5.189508      1.935726
  H      -9.296078     -4.043083      2.985948
  H      -4.426960     -4.675168      6.924246
  H      -4.062703     -6.334452      7.411430
  H      -2.604513     -5.439208      9.275671
  H      -2.966904     -3.790489      8.742714
  H      -5.066116     -5.836466      9.666436
  H      -5.397155     -4.180869      9.135286
  H      -3.995909     -3.292209     11.031123
  H      -5.411237     -4.244012     11.574739
  H      -1.806395     -7.410011      6.642493
  H      -1.296686     -6.293610      7.881542
  H      -0.206911     -6.115629      5.029948
  H       0.587349     -7.048547      6.296137
  H       1.286092     -5.120453      7.462476
  H       1.195074     -4.442507      5.836081
  H      -0.068565     -2.859788      7.089705
  H      -0.715770     -4.076177      8.179564
  H      -2.432265     -3.153485      6.541517
  H      -1.464855     -3.791315      5.219552
  N      -4.329204     -3.059747      4.959161
  N      -4.432156     -2.212848      5.873962
  H      -5.206003     -1.549601      5.694392
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668101-fEqO/orca E -7215.060043489022
  N      -2.801777     -3.499584      2.427595
  C      -2.186068     -4.411265      1.446376
  C      -2.275898     -5.861352      1.887778
  N      -3.625137     -6.119100      2.414689
  C      -4.671017     -6.071376      1.383833
  C      -6.011965     -5.792808      2.030583
  N      -5.914132     -4.748051      3.060318
  Mo     -4.030596     -4.378436      3.773329
  N      -3.067949     -5.651527      4.996734
  C      -2.950350     -7.046766      4.573474
  C      -3.728997     -7.294673      3.291549
  H      -3.352014     -7.737957      5.337997
  H      -1.892230     -7.335470      4.428035
  H      -4.794463     -7.424208      3.525528
  H      -3.373498     -8.211359      2.784345
  H      -6.689676     -5.490552      1.216212
  H      -6.440075     -6.728342      2.442567
  H      -4.419092     -5.249879      0.701074
  H      -4.699715     -7.008687      0.796764
  H      -1.114538     -4.193453      1.308118
  H      -2.642458     -4.291173      0.445305
  H      -1.563703     -6.042805      2.703690
  H      -2.029706     -6.545126      1.053539
  C      -2.545427     -2.069050      2.070406
  C      -1.037135     -1.816862      1.813356
  C      -0.096049     -2.316333      2.906572
  C       1.371396     -2.078239      2.552345
  C       2.353264     -2.820130      3.437683
  Cl      2.267706     -4.616654      3.169422
  C      -3.034109     -1.142016      3.192270
  C      -2.998960      0.347490      2.840302
  C      -3.823364      0.633223      1.583791
  C      -3.355880     -0.240278      0.419025
  C      -3.357743     -1.726994      0.791381
  C      -7.267811     -4.409694      3.601370
  C      -7.755096     -5.531490      4.560321
  C      -6.867744     -5.774517      5.777035
  C      -7.160548     -7.076638      6.529302
  C      -8.542814     -7.085210      7.153894
  Cl     -8.833244     -8.600937      8.105919
  C      -7.274471     -3.064574      4.347892
  C      -6.975893     -1.872038      3.438344
  C      -7.956941     -1.786405      2.268024
  C      -8.022780     -3.118340      1.516051
  C      -8.332676     -4.262571      2.480589
  C      -2.464002     -5.341674      6.343932
  C      -3.641371     -5.325893      7.346157
  C      -3.369858     -4.833296      8.766155
  C      -4.646731     -4.846634      9.605846
  C      -4.478614     -4.315500     11.015345
  Cl     -3.387325     -5.365531     12.020547
  C      -1.418745     -6.397845      6.785484
  C      -0.057151     -6.180684      6.124382
  C       0.596410     -4.889192      6.657639
  C      -0.471618     -3.887959      7.132111
  C      -1.734293     -3.966423      6.270778
  H      -0.745446     -2.271867      0.851894
  H      -0.887364     -0.736534      1.670333
  H      -0.258429     -3.392141      3.072041
  H      -0.327227     -1.827720      3.866748
  H       1.557708     -2.358965      1.502521
  H       1.610880     -1.002722      2.633456
  H       2.147175     -2.668687      4.505386
  H       3.392456     -2.544576      3.224960
  H      -4.076586     -1.407079      3.404376
  H      -2.476833     -1.340467      4.117798
  H      -1.962831      0.696563      2.691562
  H      -3.393101      0.920796      3.694250
  H      -3.767519      1.699688      1.313542
  H      -4.885305      0.412811      1.795403
  H      -2.342503      0.069210      0.110969
  H      -4.002840     -0.086958     -0.459811
  H      -2.981128     -2.314623     -0.060107
  H      -4.395761     -2.056742      0.974163
  H      -8.779228     -5.269965      4.874654
  H      -7.849141     -6.470874      3.987394
  H      -6.932560     -4.924956      6.476725
  H      -5.817428     -5.807246      5.445522
  H      -6.411601     -7.216207      7.324617
  H      -7.066187     -7.935614      5.844390
  H      -9.342212     -7.047830      6.404832
  H      -8.673307     -6.254647      7.859682
  H      -6.582481     -3.098509      5.194795
  H      -8.285341     -2.949018      4.776683
  H      -6.996436     -0.937791      4.023122
  H      -5.954996     -1.978538      3.040492
  H      -7.669861     -0.969926      1.586081
  H      -8.964014     -1.541826      2.651204
  H      -7.054768     -3.302744      1.018578
  H      -8.786357     -3.075498      0.723174
  H      -8.485709     -5.210603      1.945012
  H      -9.290742     -4.052180      2.985637
  H      -4.423611     -4.691119      6.908858
  H      -4.055037     -6.349974      7.394194
  H      -2.607327     -5.450216      9.266552
  H      -2.978949     -3.802925      8.735527
  H      -5.068743     -5.864621      9.645153
  H      -5.407328     -4.209222      9.118553
  H      -4.018719     -3.319053     11.022817
  H      -5.430651     -4.280924     11.557492
  H      -1.792922     -7.416889      6.627705
  H      -1.294963     -6.305106      7.875690
  H      -0.188482     -6.104169      5.032181
  H       0.600821     -7.046042      6.294703
  H       1.279619     -5.126341      7.488576
  H       1.212392     -4.440061      5.864469
  H      -0.072057     -2.861900      7.101903
  H      -0.724943     -4.080026      8.186049
  H      -2.430099     -3.160766      6.535115
  H      -1.451420     -3.796137      5.220442
  N      -4.327604     -3.069104      4.957284
  N      -4.435043     -2.227832      5.877079
  H      -5.193938     -1.550358      5.686907
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668101-fEqO/orca E -7215.060066439919
  N      -2.802858     -3.497341      2.427253
  C      -2.186233     -4.408204      1.445722
  C      -2.273338     -5.858458      1.887155
  N      -3.622157     -6.118338      2.414304
  C      -4.668779     -6.072048      1.383873
  C      -6.009429     -5.795363      2.032042
  N      -5.912332     -4.748991      3.060198
  Mo     -4.029540     -4.378571      3.773314
  N      -3.065909     -5.651825      4.996074
  C      -2.945899     -7.046632      4.572240
  C      -3.723915     -7.294885      3.290054
  H      -3.346886     -7.738844      5.336182
  H      -1.887320     -7.333753      4.427040
  H      -4.789072     -7.426674      3.523884
  H      -3.366809     -8.210333      2.781790
  H      -6.689298     -5.496594      1.218271
  H      -6.434405     -6.731565      2.446019
  H      -4.418562     -5.250557      0.700539
  H      -4.696616     -7.009646      0.797158
  H      -1.115152     -4.188581      1.306324
  H      -2.643706     -4.289329      0.445090
  H      -1.560561     -6.039212      2.702749
  H      -2.026290     -6.541515      1.052548
  C      -2.546707     -2.066822      2.069626
  C      -1.038009     -1.814711      1.813833
  C      -0.097674     -2.316370      2.906830
  C       1.370258     -2.079644      2.553722
  C       2.350543     -2.822964      3.439645
  Cl      2.264428     -4.619099      3.168609
  C      -3.036139     -1.138555      3.190235
  C      -3.000323      0.350636      2.836871
  C      -3.823910      0.635017      1.579486
  C      -3.354756     -0.239131      0.415882
  C      -3.357275     -1.725621      0.789307
  C      -7.266559     -4.413258      3.601644
  C      -7.754600     -5.539964      4.554341
  C      -6.866252     -5.794113      5.767746
  C      -7.173768     -7.091401      6.522565
  C      -8.551203     -7.078228      7.157709
  Cl     -8.856613     -8.587287      8.115724
  C      -7.275486     -3.071622      4.354274
  C      -6.977549     -1.874585      3.450746
  C      -7.957560     -1.784403      2.279964
  C      -8.021578     -3.112939      1.521791
  C      -8.330896     -4.262042      2.480889
  C      -2.462768     -5.341203      6.343620
  C      -3.640545     -5.323090      7.345081
  C      -3.369122     -4.829390      8.764676
  C      -4.646223     -4.840289      9.603946
  C      -4.477996     -4.307287     11.012737
  Cl     -3.388429     -5.357294     12.019959
  C      -1.418592     -6.397669      6.786737
  C      -0.056633     -6.181724      6.126122
  C       0.597989     -4.891953      6.661469
  C      -0.469598     -3.887728      7.131385
  C      -1.731594     -3.966736      6.269126
  H      -0.745903     -2.268251      0.851834
  H      -0.887705     -0.734221      1.672722
  H      -0.261625     -3.392201      3.071239
  H      -0.328365     -1.828572      3.867554
  H       1.557528     -2.360344      1.504070
  H       1.610571     -1.004312      2.635083
  H       2.143032     -2.672831      4.507243
  H       3.390116     -2.547597      3.228553
  H      -4.079061     -1.402574      3.401262
  H      -2.480197     -1.336808      4.116619
  H      -1.964136      0.699627      2.688438
  H      -3.395052      0.924876      3.689940
  H      -3.769131      1.701321      1.308479
  H      -4.885711      0.413499      1.790600
  H      -2.340886      0.070160      0.109161
  H      -4.000440     -0.086240     -0.463972
  H      -2.979393     -2.313995     -0.061086
  H      -4.395536     -2.055192      0.970488
  H      -8.777576     -5.278006      4.872119
  H      -7.851950     -6.475397      3.975324
  H      -6.916783     -4.943536      6.467428
  H      -5.817674     -5.840953      5.432727
  H      -6.421048     -7.242272      7.312284
  H      -7.097975     -7.952058      5.837482
  H      -9.355664     -7.030968      6.414665
  H      -8.664028     -6.244055      7.862264
  H      -6.585200     -3.107062      5.202198
  H      -8.287349     -2.959279      4.781749
  H      -6.999665     -0.943293      4.040207
  H      -5.956103     -1.977609      3.053345
  H      -7.670721     -0.964388      1.602138
  H      -8.965270     -1.542648      2.663238
  H      -7.053115     -3.294147      1.024102
  H      -8.784581     -3.067130      0.728522
  H      -8.482793     -5.207905      1.941116
  H      -9.289447     -4.055137      2.986418
  H      -4.421439     -4.687263      6.906916
  H      -4.055889     -6.346484      7.393491
  H      -2.607099     -5.446109      9.266110
  H      -2.977320     -3.799378      8.732715
  H      -5.069478     -5.857764      9.644868
  H      -5.406142     -4.202843      9.115620
  H      -4.016779     -3.311436     11.018950
  H      -5.430197     -4.270689     11.554457
  H      -1.793339     -7.416657      6.630066
  H      -1.295218     -6.303648      7.876937
  H      -0.187658     -6.103473      5.034004
  H       0.600271     -7.048129      6.295332
  H       1.276772     -5.130736      7.495587
  H       1.219037     -4.444968      5.871014
  H      -0.068826     -2.862219      7.098548
  H      -0.724351     -4.076113      8.185631
  H      -2.426486     -3.159684      6.531762
  H      -1.448050     -3.798546      5.218696
  N      -4.327433     -3.070203      4.957660
  N      -4.437725     -2.231084      5.879380
  H      -5.174303     -1.533952      5.673009
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668101-fEqO/orca E -7215.060082436069
  N      -2.803479     -3.497289      2.429138
  C      -2.185155     -4.406709      1.447228
  C      -2.271173     -5.857783      1.886620
  N      -3.619782     -6.119804      2.413022
  C      -4.666707     -6.073324      1.382746
  C      -6.007297     -5.797835      2.031686
  N      -5.910811     -4.750847      3.059414
  Mo     -4.029275     -4.381759      3.773730
  N      -3.064886     -5.656453      4.995066
  C      -2.943135     -7.050582      4.569782
  C      -3.720005     -7.297986      3.286691
  H      -3.344127     -7.744202      5.332392
  H      -1.884242     -7.336784      4.425076
  H      -4.784954     -7.432382      3.519681
  H      -3.361113     -8.211795      2.776779
  H      -6.687968     -5.500713      1.217967
  H      -6.430769     -6.734421      2.446234
  H      -4.417119     -5.251283      0.699807
  H      -4.694383     -7.010479      0.795307
  H      -1.114015     -4.186369      1.308987
  H      -2.641679     -4.287284      0.446264
  H      -1.558346     -6.039697      2.701892
  H      -2.023161     -6.538802      1.050609
  C      -2.548350     -2.066391      2.072346
  C      -1.039623     -1.813439      1.816829
  C      -0.099353     -2.314574      2.910184
  C       1.368773     -2.075102      2.559480
  C       2.348277     -2.815875      3.448701
  Cl      2.270890     -4.611791      3.173315
  C      -3.037789     -1.138508      3.193531
  C      -3.001239      0.350827      2.840796
  C      -3.825283      0.635642      1.583668
  C      -3.355724     -0.237690      0.419581
  C      -3.358841     -1.724388      0.792109
  C      -7.266185     -4.414734      3.597990
  C      -7.755204     -5.540641      4.550932
  C      -6.868523     -5.795611      5.765035
  C      -7.187091     -7.086143      6.527159
  C      -8.558982     -7.051255      7.173512
  Cl     -8.876407     -8.550337      8.143151
  C      -7.277746     -3.071721      4.348148
  C      -6.980629     -1.876069      3.442637
  C      -7.958612     -1.789336      2.269923
  C      -8.019584     -3.119456      1.514296
  C      -8.329217     -4.266841      2.475354
  C      -2.462528     -5.345417      6.343011
  C      -3.638754     -5.329890      7.346152
  C      -3.364768     -4.837200      8.765635
  C      -4.640266     -4.847312      9.607252
  C      -4.469459     -4.312786     11.015172
  Cl     -3.378389     -5.362116     12.021643
  C      -1.415283     -6.399308      6.784293
  C      -0.055840     -6.181167      6.119277
  C       0.598235     -4.890929      6.653716
  C      -0.469608     -3.887695      7.125657
  C      -1.734599     -3.968973      6.267976
  H      -0.747075     -2.266777      0.854934
  H      -0.889671     -0.732858      1.676279
  H      -0.262136     -3.390753      3.073711
  H      -0.331476     -1.827806      3.871094
  H       1.559321     -2.357131      1.510773
  H       1.606226     -0.999082      2.639401
  H       2.134549     -2.669279      4.515549
  H       3.387685     -2.535565      3.243473
  H      -4.081251     -1.401710      3.403354
  H      -2.482837     -1.338352      4.120111
  H      -1.965131      0.699752      2.691871
  H      -3.395575      0.925058      3.694077
  H      -3.772133      1.702128      1.313248
  H      -4.886653      0.412543      1.795274
  H      -2.341548      0.071520      0.113827
  H      -4.000819     -0.083704     -0.460503
  H      -2.980886     -2.312545     -0.058402
  H      -4.397166     -2.053811      0.972988
  H      -8.778273     -5.277976      4.867817
  H      -7.852349     -6.476255      3.972118
  H      -6.913084     -4.941906      6.461286
  H      -5.820260     -5.851819      5.430866
  H      -6.430168     -7.243796      7.311445
  H      -7.128485     -7.950405      5.845041
  H      -9.368844     -6.997652      6.436805
  H      -8.654332     -6.211278      7.873700
  H      -6.589173     -3.102587      5.197595
  H      -8.290757     -2.959693      4.773110
  H      -7.005709     -0.943859      4.030612
  H      -5.958436     -1.977348      3.046884
  H      -7.671301     -0.970384      1.590969
  H      -8.967400     -1.548002      2.650562
  H      -7.049883     -3.300752      1.019028
  H      -8.780955     -3.076049      0.719345
  H      -8.479466     -5.214063      1.937504
  H      -9.288666     -4.059948      2.979124
  H      -4.420859     -4.693960      6.910394
  H      -4.053288     -6.353625      7.393803
  H      -2.601970     -5.454168      9.265601
  H      -2.972625     -3.807322      8.733016
  H      -5.063475     -5.864730      9.650527
  H      -5.401187     -4.210504      9.119671
  H      -4.007857     -3.317098     11.019520
  H      -5.420684     -4.275294     11.558534
  H      -1.788665     -7.419167      6.630164
  H      -1.288652     -6.303531      7.873985
  H      -0.190646     -6.102123      5.027736
  H       0.602867     -7.046760      6.285712
  H       1.278437     -5.129163      7.486834
  H       1.218019     -4.443357      5.862548
  H      -0.070505     -2.861616      7.090133
  H      -0.720508     -4.074937      8.181061
  H      -2.429881     -3.163516      6.534605
  H      -1.455689     -3.799065      5.216639
  N      -4.327865     -3.074994      4.958969
  N      -4.442731     -2.238294      5.882481
  H      -5.157530     -1.523429      5.661050
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668101-fEqO/orca E -7215.060092836878
  N      -2.803718     -3.496380      2.426696
  C      -2.185675     -4.404722      1.443805
  C      -2.269951     -5.856183      1.882180
  N      -3.617609     -6.120294      2.409508
  C      -4.666116     -6.073899      1.380852
  C      -6.005851     -5.799485      2.032012
  N      -5.909211     -4.751961      3.059388
  Mo     -4.027536     -4.382914      3.771442
  N      -3.062138     -5.658586      4.991709
  C      -2.938092     -7.051853      4.565003
  C      -3.715138     -7.299365      3.282078
  H      -3.337606     -7.747019      5.326965
  H      -1.878710     -7.336089      4.419725
  H      -4.779699     -7.436014      3.515591
  H      -3.355002     -8.211980      2.770905
  H      -6.688077     -5.503742      1.219121
  H      -6.427640     -6.736267      2.447740
  H      -4.418042     -5.251149      0.698132
  H      -4.694281     -7.010619      0.792760
  H      -1.114809     -4.183528      1.304557
  H      -2.643326     -4.285021      0.443363
  H      -1.556244     -6.038235      2.696652
  H      -2.021731     -6.535887      1.045135
  C      -2.549096     -2.065293      2.071003
  C      -1.040166     -1.812225      1.816991
  C      -0.101172     -2.314012      2.911091
  C       1.367409     -2.072178      2.563806
  C       2.345032     -2.813662      3.454718
  Cl      2.271982     -4.608832      3.173471
  C      -3.039569     -1.138463      3.192873
  C      -3.003182      0.351151      2.841420
  C      -3.826362      0.636854      1.583840
  C      -3.355385     -0.235236      0.419399
  C      -3.358667     -1.722220      0.790372
  C      -7.264905     -4.416700      3.598153
  C      -7.752445     -5.543175      4.551064
  C      -6.864575     -5.798342      5.764044
  C      -7.189631     -7.083638      6.532613
  C      -8.554248     -7.030454      7.193111
  Cl     -8.878786     -8.521603      8.172363
  C      -7.276891     -3.073517      4.347958
  C      -6.980638     -1.878185      3.441796
  C      -7.958832     -1.791958      2.269220
  C      -8.020097     -3.122477      1.514269
  C      -8.328781     -4.269477      2.476104
  C      -2.462284     -5.347978      6.340839
  C      -3.639711     -5.333826      7.342484
  C      -3.367547     -4.841984      8.762638
  C      -4.644458     -4.851434      9.602130
  C      -4.476130     -4.315783     11.009899
  Cl     -3.386440     -5.364174     12.018904
  C      -1.415176     -6.401627      6.782386
  C      -0.054971     -6.182066      6.119136
  C       0.598048     -4.892610      6.656644
  C      -0.470654     -3.889601      7.127084
  C      -1.734779     -3.970834      6.267978
  H      -0.746882     -2.265430      0.855288
  H      -0.890028     -0.731624      1.677124
  H      -0.262991     -3.390694      3.072465
  H      -0.335686     -1.829142      3.872384
  H       1.560731     -2.353230      1.515347
  H       1.603423     -0.996032      2.645164
  H       2.125904     -2.671352      4.521052
  H       3.384813     -2.530617      3.255364
  H      -4.083235     -1.402160      3.401268
  H      -2.485201     -1.339122      4.119602
  H      -1.967126      0.700514      2.693300
  H      -3.398198      0.924663      3.694881
  H      -3.773779      1.703601      1.314485
  H      -4.887784      0.412910      1.794502
  H      -2.340819      0.074290      0.115392
  H      -3.999315     -0.080225     -0.461341
  H      -2.979850     -2.309422     -0.060420
  H      -4.396948     -2.052166      0.970308
  H      -8.775248     -5.280802      4.869076
  H      -7.849516     -6.478613      3.972067
  H      -6.904305     -4.942199      6.457624
  H      -5.817242     -5.860836      5.428386
  H      -6.426702     -7.247353      7.309762
  H      -7.147868     -7.950412      5.852550
  H      -9.371220     -6.970228      6.464835
  H      -8.631645     -6.186448      7.890656
  H      -6.587926     -3.102705      5.197014
  H      -8.289875     -2.961402      4.773028
  H      -7.006296     -0.945895      4.029615
  H      -5.958567     -1.979091      3.045737
  H      -7.671228     -0.973518      1.589761
  H      -8.967518     -1.550172      2.649775
  H      -7.050516     -3.303746      1.018710
  H      -8.781799     -3.079515      0.719643
  H      -8.479526     -5.217018      1.938956
  H      -9.287733     -4.062261      2.980657
  H      -4.421662     -4.697845      6.906571
  H      -4.054034     -6.357708      7.388751
  H      -2.606037     -5.459638      9.263663
  H      -2.974707     -3.812361      8.730920
  H      -5.067656     -5.868825      9.645595
  H      -5.404484     -4.215024      9.112661
  H      -4.014671     -3.320030     11.014239
  H      -5.428241     -4.278079     11.551670
  H      -1.787998     -7.421580      6.627077
  H      -1.289779     -6.306556      7.872239
  H      -0.188469     -6.100995      5.027649
  H       0.603787     -7.047754      6.284869
  H       1.276049     -5.131996      7.491204
  H       1.220022     -4.444490      5.867456
  H      -0.071649     -2.863463      7.091859
  H      -0.722741     -4.076709      8.182210
  H      -2.430544     -3.165926      6.534892
  H      -1.454886     -3.800114      5.217066
  N      -4.325837     -3.076789      4.957060
  N      -4.444080     -2.242310      5.882219
  H      -5.146068     -1.517206      5.653421
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668101-fEqO/orca E -7215.060099940504
  N      -2.803609     -3.496629      2.424704
  C      -2.186463     -4.403884      1.440450
  C      -2.269365     -5.855816      1.877443
  N      -3.615998     -6.121988      2.405840
  C      -4.666164     -6.075320      1.379029
  C      -6.004933     -5.801940      2.032436
  N      -5.907925     -4.754129      3.059688
  Mo     -4.025667     -4.385392      3.769386
  N      -3.059580     -5.662722      4.988348
  C      -2.933406     -7.055021      4.559761
  C      -3.710922     -7.302142      3.277122
  H      -3.331210     -7.751941      5.320991
  H      -1.873591     -7.337260      4.413418
  H      -4.775098     -7.440808      3.511351
  H      -3.349763     -8.213512      2.764443
  H      -6.688617     -5.506843      1.220535
  H      -6.425497     -6.738795      2.449152
  H      -4.419552     -5.251713      0.696743
  H      -4.694946     -7.011476      0.790118
  H      -1.115948     -4.181989      1.300052
  H      -2.645559     -4.283467      0.440685
  H      -1.554853     -6.038159      2.691142
  H      -2.021189     -6.534286      1.039362
  C      -2.550334     -2.064972      2.070447
  C      -1.041507     -1.809924      1.817948
  C      -0.102926     -2.311355      2.912372
  C       1.365448     -2.063801      2.568394
  C       2.343353     -2.802554      3.461346
  Cl      2.278891     -4.597521      3.177289
  C      -3.042553     -1.140012      3.193227
  C      -3.007879      0.349998      2.843481
  C      -3.830520      0.636299      1.585720
  C      -3.357664     -0.233848      0.420663
  C      -3.359434     -1.721213      0.789700
  C      -7.263960     -4.417832      3.597519
  C      -7.751624     -5.543105      4.551650
  C      -6.861874     -5.798531      5.763158
  C      -7.194293     -7.077629      6.539178
  C      -8.549675     -7.003161      7.216532
  Cl     -8.882913     -8.486089      8.205022
  C      -7.275325     -3.073480      4.345161
  C      -6.978202     -1.879945      3.436761
  C      -7.956041     -1.794780      2.263827
  C      -8.018232     -3.126583      1.511240
  C      -8.327593     -4.271632      2.475031
  C      -2.461177     -5.352861      6.338333
  C      -3.639646     -5.339287      7.338684
  C      -3.369344     -4.847670      8.759296
  C      -4.647686     -4.856654      9.596702
  C      -4.481863     -4.319675     11.004225
  Cl     -3.392946     -5.366466     12.015683
  C      -1.414345     -6.406599      6.780594
  C      -0.053061     -6.186198      6.119606
  C       0.598913     -4.897373      6.659791
  C      -0.470702     -3.894599      7.128361
  C      -1.733548     -3.975564      6.267256
  H      -0.746909     -2.262139      0.856227
  H      -0.892717     -0.729026      1.678915
  H      -0.261415     -3.388931      3.070760
  H      -0.340753     -1.829499      3.874342
  H       1.561943     -2.343693      1.520220
  H       1.597432     -0.986934      2.650892
  H       2.119363     -2.663242      4.527068
  H       3.382689     -2.514730      3.266726
  H      -4.085882     -1.405618      3.400798
  H      -2.487902     -1.340676      4.119741
  H      -1.972121      0.700569      2.696223
  H      -3.403867      0.922198      3.697348
  H      -3.778712      1.703417      1.317754
  H      -4.891933      0.411208      1.795226
  H      -2.343138      0.077105      0.118125
  H      -4.000852     -0.078385     -0.460504
  H      -2.979336     -2.306737     -0.061646
  H      -4.397352     -2.052833      0.968720
  H      -8.773547     -5.278982      4.871048
  H      -7.850663     -6.478773      3.973588
  H      -6.895143     -4.939114      6.453035
  H      -5.815904     -5.868833      5.425104
  H      -6.424261     -7.249072      7.307560
  H      -7.172607     -7.946848      5.861405
  H      -9.375015     -6.933438      6.498638
  H      -8.605311     -6.155802      7.912085
  H      -6.585944     -3.101048      5.193927
  H      -8.288140     -2.959724      4.770112
  H      -7.003210     -0.946656      4.022961
  H      -5.956306     -1.982737      3.040878
  H      -7.667267     -0.977966      1.582943
  H      -8.964527     -1.551245      2.643722
  H      -7.048667     -3.309188      1.016114
  H      -8.779849     -3.084536      0.716522
  H      -8.479257     -5.219943      1.939512
  H      -9.286249     -4.062572      2.979385
  H      -4.421503     -4.703619      6.902226
  H      -4.053683     -6.363291      7.384415
  H      -2.609089     -5.465875      9.261476
  H      -2.975930     -3.818288      8.728349
  H      -5.070589     -5.874124      9.640291
  H      -5.406912     -4.220829      9.105279
  H      -4.021048     -3.323645     11.008415
  H      -5.434792     -4.282183     11.544538
  H      -1.786754     -7.426502      6.624154
  H      -1.290452     -6.312176      7.870634
  H      -0.184864     -6.103579      5.028079
  H       0.605595     -7.051955      6.285229
  H       1.274587     -5.137693      7.495947
  H       1.223091     -4.448850      5.872587
  H      -0.071630     -2.868476      7.093697
  H      -0.724536     -4.081702      8.183038
  H      -2.429873     -3.171033      6.533679
  H      -1.452058     -3.804364      5.216832
  N      -4.323888     -3.080658      4.956211
  N      -4.444858     -2.249412      5.883868
  H      -5.138066     -1.517077      5.651616
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668101-fEqO/orca E -7215.060102826932
  N      -2.802972     -3.497204      2.423443
  C      -2.186413     -4.404711      1.439223
  C      -2.269660     -5.856549      1.876281
  N      -3.616076     -6.122759      2.404972
  C      -4.666714     -6.075574      1.378862
  C      -6.005123     -5.802106      2.032838
  N      -5.907851     -4.754429      3.060331
  Mo     -4.025067     -4.385527      3.768288
  N      -3.059146     -5.663282      4.987302
  C      -2.932800     -7.055476      4.558747
  C      -3.710707     -7.302768      3.276393
  H      -3.330118     -7.752515      5.320125
  H      -1.872957     -7.337541      4.412024
  H      -4.774822     -7.441467      3.510932
  H      -3.349595     -8.214181      2.763745
  H      -6.688963     -5.506610      1.221247
  H      -6.425846     -6.738818      2.449714
  H      -4.420274     -5.251734      0.696767
  H      -4.696079     -7.011518      0.789630
  H      -1.115841     -4.183111      1.298749
  H      -2.645633     -4.284113      0.439501
  H      -1.555080     -6.038885      2.689920
  H      -2.021619     -6.535076      1.038189
  C      -2.549795     -2.065625      2.069065
  C      -1.041002     -1.810802      1.816363
  C      -0.102329     -2.311272      2.911135
  C       1.365702     -2.060000      2.568542
  C       2.344585     -2.795034      3.463428
  Cl      2.286703     -4.590354      3.180567
  C      -3.041800     -1.140558      3.191888
  C      -3.007570      0.349395      2.841885
  C      -3.830577      0.635438      1.584361
  C      -3.357988     -0.234812      0.419307
  C      -3.359237     -1.722125      0.788508
  C      -7.263927     -4.417840      3.598292
  C      -7.751768     -5.543222      4.552249
  C      -6.861581     -5.798782      5.763631
  C      -7.194246     -7.077928      6.539557
  C      -8.545177     -6.998634      7.225187
  Cl     -8.880415     -8.482807      8.211028
  C      -7.274450     -3.073793      4.346412
  C      -6.976928     -1.880013      3.438310
  C      -7.955003     -1.793902      2.265622
  C      -8.017836     -3.125412      1.512565
  C      -8.327503     -4.270664      2.475935
  C      -2.461361     -5.353677      6.337461
  C      -3.640541     -5.340381      7.336997
  C      -3.371721     -4.849347      8.758087
  C      -4.651316     -4.858223      9.593680
  C      -4.487544     -4.321093     11.001371
  Cl     -3.399559     -5.367347     12.014346
  C      -1.415063     -6.407885      6.780148
  C      -0.053141     -6.187655      6.120347
  C       0.598643     -4.898736      6.660756
  C      -0.471087     -3.896252      7.129389
  C      -1.733296     -3.976592      6.267353
  H      -0.746394     -2.263742      0.854952
  H      -0.892310     -0.729992      1.676382
  H      -0.258339     -3.389360      3.068476
  H      -0.341960     -1.830685      3.873290
  H       1.563962     -2.340204      1.520786
  H       1.594615     -0.982427      2.650471
  H       2.118177     -2.655838      4.528666
  H       3.383331     -2.503876      3.270625
  H      -4.084843     -1.406618      3.400145
  H      -2.486380     -1.340608      4.118086
  H      -1.971838      0.699914      2.694254
  H      -3.403249      0.921751      3.695780
  H      -3.778511      1.702534      1.316267
  H      -4.892019      0.410674      1.794023
  H      -2.343611      0.076311      0.116405
  H      -4.001460     -0.079651     -0.461705
  H      -2.979288     -2.307601     -0.062940
  H      -4.397015     -2.054056      0.967955
  H      -8.773598     -5.278985      4.871852
  H      -7.851103     -6.478786      3.974142
  H      -6.895262     -4.939362      6.453469
  H      -5.815703     -5.868676      5.425385
  H      -6.420432     -7.253826      7.303136
  H      -7.180136     -7.946012      5.860145
  H      -9.374527     -6.922037      6.512623
  H      -8.591633     -6.153245      7.923829
  H      -6.584394     -3.102294      5.194668
  H      -8.286900     -2.959618      4.772040
  H      -7.001123     -0.946897      4.024783
  H      -5.955263     -1.983612      3.042075
  H      -7.665952     -0.977021      1.584943
  H      -8.963256     -1.550003      2.645898
  H      -7.048404     -3.308051      1.017180
  H      -8.779617     -3.082848      0.718025
  H      -8.479829     -5.218640      1.940038
  H      -9.285932     -4.061187      2.980604
  H      -4.422201     -4.704799      6.900119
  H      -4.054452     -6.364478      7.382245
  H      -2.612553     -5.468317      9.260985
  H      -2.977700     -3.820175      8.728270
  H      -5.074232     -5.875713      9.636580
  H      -5.409723     -4.222389      9.101000
  H      -4.027143     -3.324878     11.006109
  H      -5.441203     -4.283954     11.540429
  H      -1.787638     -7.427627      6.622981
  H      -1.292020     -6.313963      7.870329
  H      -0.184045     -6.105171      5.028688
  H       0.605277     -7.053443      6.286677
  H       1.274393     -5.139041      7.496858
  H       1.222641     -4.449919      5.873573
  H      -0.071841     -2.870158      7.095591
  H      -0.725657     -4.084004      8.183776
  H      -2.429812     -3.172168      6.533560
  H      -1.450892     -3.804969      5.217221
  N      -4.323071     -3.080579      4.954946
  N      -4.444380     -2.250323      5.883328
  H      -5.136755     -1.517075      5.651417
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668101-fEqO/orca E -7215.060105286997
  N      -2.802989     -3.497508      2.422493
  C      -2.187063     -4.404747      1.437614
  C      -2.269645     -5.856612      1.874611
  N      -3.615765     -6.123484      2.403876
  C      -4.667038     -6.076351      1.378464
  C      -6.005175     -5.803746      2.033276
  N      -5.907883     -4.755766      3.060533
  Mo     -4.024667     -4.386266      3.767392
  N      -3.058595     -5.664484      4.986115
  C      -2.931286     -7.056440      4.557045
  C      -3.709557     -7.303807      3.274974
  H      -3.327760     -7.754035      5.318335
  H      -1.871297     -7.337730      4.409767
  H      -4.773504     -7.443031      3.509909
  H      -3.348160     -8.214889      2.761937
  H      -6.689709     -5.508680      1.222153
  H      -6.425144     -6.740606      2.450643
  H      -4.421418     -5.252213      0.696430
  H      -4.696361     -7.012166      0.788993
  H      -1.116694     -4.182732      1.296307
  H      -2.647196     -4.284181      0.438312
  H      -1.554724     -6.038639      2.688036
  H      -2.021669     -6.535120      1.036476
  C      -2.550141     -2.065693      2.068591
  C      -1.041285     -1.810245      1.816743
  C      -0.102763     -2.311421      2.911320
  C       1.364953     -2.055894      2.570776
  C       2.345017     -2.787591      3.466946
  Cl      2.293461     -4.583174      3.184791
  C      -3.042960     -1.140906      3.191252
  C      -3.009380      0.349121      2.841358
  C      -3.831927      0.634985      1.583564
  C      -3.358508     -0.234958      0.418639
  C      -3.359055     -1.722339      0.787740
  C      -7.264000     -4.418100      3.597931
  C      -7.752744     -5.542539      4.552577
  C      -6.861593     -5.799296      5.763140
  C      -7.197820     -7.075973      6.541534
  C      -8.543785     -6.987339      7.235664
  Cl     -8.884914     -8.470767      8.220645
  C      -7.273954     -3.073556      4.345195
  C      -6.976022     -1.880394      3.436302
  C      -7.954210     -1.794639      2.263681
  C      -8.017184     -3.126545      1.511339
  C      -8.327242     -4.271145      2.475307
  C      -2.460608     -5.355250      6.336290
  C      -3.639959     -5.342146      7.335632
  C      -3.371918     -4.851482      8.756992
  C      -4.652012     -4.861293      9.591898
  C      -4.489319     -4.324494     10.999835
  Cl     -3.400941     -5.370074     12.013053
  C      -1.414557     -6.409839      6.779238
  C      -0.052020     -6.189266      6.120877
  C       0.599280     -4.900617      6.662510
  C      -0.471025     -3.898346      7.130329
  C      -1.732104     -3.978539      6.266715
  H      -0.746056     -2.261975      0.854919
  H      -0.892928     -0.729225      1.677788
  H      -0.256355     -3.390244      3.065940
  H      -0.344296     -1.833626      3.874402
  H       1.565366     -2.335029      1.523143
  H       1.590479     -0.977613      2.653494
  H       2.117099     -2.648442      4.531884
  H       3.383040     -2.493206      3.275071
  H      -4.085790     -1.407657      3.399567
  H      -2.487391     -1.340361      4.117529
  H      -1.973663      0.699958      2.694301
  H      -3.405584      0.921245      3.695167
  H      -3.779654      1.702141      1.315623
  H      -4.893488      0.410199      1.792519
  H      -2.344210      0.076789      0.116013
  H      -4.001804     -0.080238     -0.462587
  H      -2.978426     -2.307485     -0.063630
  H      -4.396794     -2.054848      0.966495
  H      -8.773883     -5.276716      4.873095
  H      -7.854228     -6.478109      3.974838
  H      -6.890997     -4.938302      6.451218
  H      -5.816558     -5.873347      5.423315
  H      -6.420458     -7.257237      7.300260
  H      -7.193881     -7.944141      5.862079
  H      -9.376986     -6.902469      6.528534
  H      -8.578878     -6.143113      7.936385
  H      -6.583572     -3.101970      5.193214
  H      -8.286209     -2.958874      4.771107
  H      -6.999272     -0.946851      4.022117
  H      -5.954507     -1.985182      3.039937
  H      -7.665251     -0.978090      1.582557
  H      -8.962379     -1.550481      2.644047
  H      -7.047807     -3.309577      1.015993
  H      -8.779011     -3.084390      0.716794
  H      -8.479914     -5.219325      1.939872
  H      -9.285679     -4.061075      2.979768
  H      -4.421589     -4.706678      6.898600
  H      -4.053622     -6.366379      7.380714
  H      -2.612804     -5.470494      9.259968
  H      -2.978194     -3.822165      8.727941
  H      -5.074446     -5.879028      9.634091
  H      -5.410420     -4.225642      9.098950
  H      -4.029821     -3.327864     11.005093
  H      -5.443275     -4.288357     11.538462
  H      -1.786890     -7.429494      6.621101
  H      -1.292571     -6.316604      7.869629
  H      -0.181990     -6.106242      5.029103
  H       0.606278     -7.055126      6.287323
  H       1.274011     -5.141332      7.499342
  H       1.224229     -4.451447      5.876308
  H      -0.071819     -2.872202      7.097433
  H      -0.726928     -4.086538      8.184323
  H      -2.428923     -3.174006      6.531831
  H      -1.448359     -3.807022      5.216909
  N      -4.322770     -3.081603      4.954405
  N      -4.443881     -2.253090      5.884323
  H      -5.132449     -1.516436      5.651721
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668101-fEqO/orca E -7215.060106376995
  N      -2.802998     -3.497937      2.422402
  C      -2.187339     -4.405395      1.437493
  C      -2.270200     -5.857179      1.874761
  N      -3.616447     -6.123668      2.404067
  C      -4.667680     -6.076291      1.378606
  C      -6.005892     -5.803731      2.033323
  N      -5.908483     -4.755923      3.060739
  Mo     -4.025158     -4.386082      3.767263
  N      -3.059299     -5.664223      4.986158
  C      -2.932326     -7.056352      4.557361
  C      -3.710658     -7.303816      3.275345
  H      -3.328929     -7.753698      5.318803
  H      -1.872433     -7.337964      4.410094
  H      -4.774639     -7.442668      3.510267
  H      -3.349488     -8.215124      2.762552
  H      -6.690304     -5.508394      1.222201
  H      -6.426003     -6.740621      2.450490
  H      -4.422006     -5.252126      0.696647
  H      -4.697051     -7.012042      0.788993
  H      -1.116919     -4.183585      1.296090
  H      -2.647472     -4.284894      0.438222
  H      -1.555318     -6.039153      2.688226
  H      -2.022368     -6.535969      1.036815
  C      -2.549679     -2.066181      2.068411
  C      -1.040712     -1.811372      1.816589
  C      -0.102252     -2.313111      2.910993
  C       1.365287     -2.055044      2.571605
  C       2.346162     -2.784898      3.468311
  Cl      2.298532     -4.580545      3.185898
  C      -3.042143     -1.140977      3.190845
  C      -3.007803      0.349003      2.840670
  C      -3.830101      0.635118      1.582784
  C      -3.357133     -0.235317      0.418030
  C      -3.358403     -1.722643      0.787496
  C      -7.264458     -4.418136      3.598244
  C      -7.753409     -5.542708      4.552638
  C      -6.862715     -5.799472      5.763609
  C      -7.197693     -7.077447      6.540288
  C      -8.543113     -6.990651      7.235603
  Cl     -8.884975     -8.478032      8.214451
  C      -7.274228     -3.073823      4.346006
  C      -6.976477     -1.880304      3.437577
  C      -7.954944     -1.794212      2.265210
  C      -8.017713     -3.125774      1.512240
  C      -8.327667     -4.270854      2.475715
  C      -2.460845     -5.354915      6.336106
  C      -3.640022     -5.341269      7.335699
  C      -3.371921     -4.850279      8.756929
  C      -4.652083     -4.859774      9.591762
  C      -4.489490     -4.322613     10.999568
  Cl     -3.401165     -5.367850     12.013194
  C      -1.414895     -6.409629      6.779226
  C      -0.052451     -6.189664      6.120569
  C       0.599161     -4.900646      6.661040
  C      -0.470908     -3.898390      7.129463
  C      -1.732062     -3.978485      6.266004
  H      -0.745636     -2.262864      0.854594
  H      -0.891845     -0.730374      1.677942
  H      -0.254480     -3.392382      3.064001
  H      -0.344769     -1.837016      3.874678
  H       1.567032     -2.333337      1.524007
  H       1.588667     -0.976328      2.654924
  H       2.117448     -2.646098      4.533123
  H       3.383680     -2.488403      3.276900
  H      -4.085101     -1.407169      3.399288
  H      -2.486765     -1.340482      4.117242
  H      -1.971878      0.699269      2.693730
  H      -3.403808      0.921434      3.694370
  H      -3.777070      1.702189      1.314632
  H      -4.891806      0.411051      1.791687
  H      -2.342734      0.075923      0.115178
  H      -4.000470     -0.080595     -0.463171
  H      -2.978088     -2.308161     -0.063756
  H      -4.396344     -2.054530      0.966212
  H      -8.774740     -5.277190      4.872798
  H      -7.854576     -6.478259      3.974753
  H      -6.893455     -4.938976      6.452252
  H      -5.817368     -5.871829      5.424319
  H      -6.419642     -7.260042      7.297996
  H      -7.194022     -7.944310      5.859138
  H      -9.376658     -6.901951      6.529330
  H      -8.577128     -6.149476      7.940040
  H      -6.583656     -3.102829      5.193843
  H      -8.286374     -2.959443      4.772277
  H      -6.999427     -0.946966      4.023727
  H      -5.955033     -1.985024      3.040957
  H      -7.666455     -0.977189      1.584446
  H      -8.963111     -1.550578      2.645931
  H      -7.048357     -3.308459      1.016737
  H      -8.779592     -3.083410      0.717745
  H      -8.480235     -5.218818      1.939863
  H      -9.286163     -4.061158      2.980222
  H      -4.421542     -4.705769      6.898484
  H      -4.053801     -6.365444      7.381135
  H      -2.612876     -5.469271      9.260049
  H      -2.978053     -3.821013      8.727731
  H      -5.074657     -5.877457      9.634140
  H      -5.410394     -4.224171      9.098588
  H      -4.030073     -3.325941     11.004570
  H      -5.443493     -4.286364     11.538117
  H      -1.787370     -7.429267      6.621422
  H      -1.292803     -6.316126      7.869590
  H      -0.182615     -6.107614      5.028724
  H       0.605724     -7.055501      6.287654
  H       1.274872     -5.140834      7.497235
  H       1.223137     -4.451585      5.874008
  H      -0.071657     -2.872255      7.096822
  H      -0.726632     -4.086869      8.183451
  H      -2.428706     -3.173681      6.530811
  H      -1.448343     -3.807331      5.216131
  N      -4.323122     -3.081276      4.954164
  N      -4.443436     -2.253184      5.884601
  H      -5.133167     -1.517142      5.653359
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668101-fEqO/orca E -7215.060106359687
  N      -2.803252     -3.498104      2.422171
  C      -2.187847     -4.405406      1.436890
  C      -2.270356     -5.857213      1.874222
  N      -3.616532     -6.123739      2.403865
  C      -4.667941     -6.076580      1.378472
  C      -6.006132     -5.804294      2.033395
  N      -5.908660     -4.756272      3.060560
  Mo     -4.025356     -4.386305      3.767044
  N      -3.059332     -5.664369      4.985868
  C      -2.932142     -7.056496      4.556982
  C      -3.710470     -7.304041      3.274985
  H      -3.328665     -7.753905      5.318403
  H      -1.872215     -7.337960      4.409724
  H      -4.774396     -7.443154      3.509963
  H      -3.349145     -8.215197      2.762045
  H      -6.690780     -5.509358      1.222331
  H      -6.425870     -6.741266      2.450761
  H      -4.422567     -5.252412      0.696416
  H      -4.697158     -7.012358      0.788887
  H      -1.117530     -4.183380      1.294970
  H      -2.648445     -4.285033      0.437842
  H      -1.555268     -6.039130      2.687525
  H      -2.022726     -6.536052      1.036263
  C      -2.549772     -2.066321      2.068309
  C      -1.040695     -1.811748      1.816839
  C      -0.102484     -2.314120      2.911166
  C       1.365002     -2.053998      2.573126
  C       2.346211     -2.782634      3.470448
  Cl      2.301558     -4.578260      3.187416
  C      -3.042288     -1.141028      3.190663
  C      -3.007618      0.348978      2.840521
  C      -3.829542      0.635271      1.582418
  C      -3.356376     -0.235208      0.417753
  C      -3.358101     -1.722552      0.787206
  C      -7.264486     -4.418278      3.598127
  C      -7.753491     -5.542605      4.552794
  C      -6.862827     -5.799679      5.763667
  C      -7.198853     -7.076976      6.540947
  C      -8.543443     -6.988237      7.237577
  Cl     -8.887873     -8.476475      8.214294
  C      -7.274218     -3.073754      4.345608
  C      -6.976636     -1.880480      3.436890
  C      -7.955377     -1.794659      2.264747
  C      -8.018157     -3.126342      1.511998
  C      -8.327923     -4.271278      2.475766
  C      -2.460768     -5.355199      6.335838
  C      -3.639835     -5.341672      7.335586
  C      -3.371632     -4.850560      8.756746
  C      -4.651617     -4.860319      9.591813
  C      -4.488899     -4.323100     10.999588
  Cl     -3.400264     -5.368128     12.013110
  C      -1.414756     -6.409928      6.778734
  C      -0.052351     -6.189821      6.120046
  C       0.599265     -4.900844      6.660603
  C      -0.470854     -3.898673      7.129211
  C      -1.731997     -3.978769      6.265723
  H      -0.745493     -2.262765      0.854654
  H      -0.891506     -0.730708      1.678855
  H      -0.253756     -3.393754      3.062671
  H      -0.345951     -1.839541      3.875374
  H       1.568205     -2.331531      1.525609
  H       1.586595     -0.974946      2.657078
  H       2.116536     -2.644356      4.535118
  H       3.383396     -2.484500      3.279746
  H      -4.085388     -1.406930      3.398900
  H      -2.487265     -1.340718      4.117235
  H      -1.971618      0.699152      2.693917
  H      -3.403820      0.921391      3.694154
  H      -3.776353      1.702339      1.314299
  H      -4.891310      0.411248      1.791067
  H      -2.341858      0.075869      0.115137
  H      -3.999502     -0.080395     -0.463590
  H      -2.977690     -2.308150     -0.063952
  H      -4.396209     -2.054124      0.965513
  H      -8.774715     -5.276826      4.873093
  H      -7.854981     -6.478195      3.974989
  H      -6.892271     -4.938729      6.451821
  H      -5.817621     -5.873260      5.424176
  H      -6.420288     -7.260817      7.297826
  H      -7.197202     -7.943865      5.859807
  H      -9.377351     -6.896444      6.532115
  H      -8.575055     -6.148179      7.943442
  H      -6.583673     -3.102442      5.193453
  H      -8.286391     -2.959435      4.771873
  H      -6.999289     -0.947006      4.022844
  H      -5.955284     -1.985303      3.040044
  H      -7.667267     -0.977618      1.583833
  H      -8.963521     -1.551202      2.645667
  H      -7.048879     -3.309134      1.016374
  H      -8.780148     -3.084170      0.717593
  H      -8.480524     -5.219369      1.940138
  H      -9.286386     -4.061601      2.980333
  H      -4.421398     -4.706194      6.898423
  H      -4.053508     -6.365891      7.381031
  H      -2.612251     -5.469222      9.259782
  H      -2.978109     -3.821157      8.727375
  H      -5.074024     -5.878071      9.634326
  H      -5.410172     -4.224877      9.098792
  H      -4.029659     -3.326339     11.004471
  H      -5.442833     -4.286979     11.538271
  H      -1.787121     -7.429596      6.620786
  H      -1.292707     -6.316555      7.869114
  H      -0.182594     -6.107769      5.028209
  H       0.605833     -7.055681      6.287038
  H       1.275080     -5.141076      7.496707
  H       1.223179     -4.451633      5.873596
  H      -0.071673     -2.872499      7.096826
  H      -0.726575     -4.087380      8.183161
  H      -2.428575     -3.173864      6.530431
  H      -1.448288     -3.807694      5.215840
  N      -4.323170     -3.081426      4.953921
  N      -4.443223     -2.253925      5.884976
  H      -5.131187     -1.516341      5.653284
