95
Coordinates from ORCA-job /scratch/magstr/orcajob__5658573-njbq/orca E -6259.786802790351
  N      -2.803650      1.032255      5.633869
  Mo     -3.949111      2.563545      4.625113
  N      -5.346031      2.759240      6.322002
  C      -5.044464      3.653011      7.415921
  C      -4.076353      2.974597      8.409719
  N      -2.790551      2.710763      7.811609
  C      -2.200798      1.404197      7.963465
  C      -1.751389      0.835314      6.594758
  C      -1.873026      3.823762      7.772907
  C      -1.455783      4.170681      6.321193
  N      -2.585069      4.036195      5.440093
  H      -0.851838      1.353595      6.249288
  H      -1.519669     -0.232036      6.703628
  H      -1.330656      1.426049      8.634807
  H      -2.944413      0.723713      8.383275
  H      -1.061665      5.194560      6.292426
  H      -0.674070      3.486596      5.977629
  H      -2.360841      4.700687      8.205876
  H      -0.965971      3.611947      8.353353
  H      -5.959566      3.930595      7.961153
  H      -4.587780      4.566001      7.021194
  H      -4.532478      2.032278      8.721170
  H      -3.987097      3.620337      9.296127
  C      -4.259795     -4.151200      7.696958
  C      -5.671384     -3.743874      7.263021
  C      -5.692153     -3.389314      5.804099
  C      -5.847570     -4.377685      4.837068
  C      -5.827595     -4.063876      3.489247
  C      -5.625715     -2.757716      3.084222
  C      -5.442089     -1.758381      4.036072
  C      -5.217885     -0.364292      3.586284
  O      -5.735176      0.063603      2.538182
  N      -4.405782      0.435148      4.310653
  C      -3.450300      0.029241      5.132928
  C      -5.499873     -2.079160      5.390635
  C      -0.606876      8.337296      0.419430
  C      -0.739390      8.372124      1.944799
  C      -2.180652      8.254808      2.347616
  C      -2.994298      9.381681      2.412973
  C      -4.338408      9.271171      2.723428
  C      -4.893817      8.030043      2.980522
  C      -4.088958      6.895919      2.945634
  C      -4.701145      5.558334      3.188417
  O      -5.671696      5.188206      2.508047
  N      -4.169782      4.749570      4.130046
  C      -3.116956      5.072993      4.888494
  C      -2.740348      7.013143      2.619395
  C     -10.747872     -3.408088      6.902167
  C      -9.289977     -3.472061      6.437297
  C      -9.054153     -2.503157      5.314869
  C      -9.408484     -2.837801      4.012133
  C      -9.275047     -1.924594      2.981521
  C      -8.786241     -0.656983      3.238727
  C      -8.398647     -0.315425      4.528463
  C      -7.878416      1.049884      4.792380
  O      -8.318345      2.044662      4.164994
  N      -6.885596      1.136817      5.662075
  C      -6.510740      2.197480      6.353033
  C      -8.536001     -1.239317      5.556983
  H      -3.919247     -5.006135      7.118923
  H      -3.562194     -3.331254      7.541567
  H      -4.255248     -4.417197      8.750546
  H      -6.353042     -4.573929      7.447974
  H      -5.997561     -2.885679      7.852701
  H      -5.997906     -5.400917      5.145772
  H      -5.966436     -4.836945      2.749645
  H      -5.599177     -2.488213      2.038641
  H      -3.165197     -1.019892      5.284000
  H      -5.434937     -1.282421      6.119924
  H       0.437712      8.423516      0.132659
  H      -1.000156      7.402031      0.026166
  H      -1.162132      9.157074     -0.029096
  H      -0.167691      7.547037      2.372857
  H      -0.330071      9.311503      2.318427
  H      -2.570096     10.352973      2.209090
  H      -4.960839     10.151653      2.761983
  H      -5.942930      7.923069      3.214685
  H      -2.746049      6.097481      5.015090
  H      -2.132463      6.119550      2.550215
  H     -11.418315     -3.654163      6.082826
  H     -10.989184     -2.406060      7.250127
  H     -10.913848     -4.110204      7.715005
  H      -9.066132     -4.483714      6.097545
  H      -8.634543     -3.229073      7.273206
  H      -9.799248     -3.822730      3.805178
  H      -9.556646     -2.194448      1.974684
  H      -8.680259      0.076698      2.450752
  H      -7.238551      2.554118      7.110515
  H      -8.245171     -0.949027      6.557170
  N      -2.694421      2.452234      2.907480
  H      -2.314439      3.358394      2.637576
  H      -3.181212      2.095937      2.086232
  H      -1.891124      1.840582      3.045159
  N      -5.812016      2.645989      3.595702
  N      -7.053953      2.700952      2.909428
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5658573-njbq/orca E -6259.856586409926
  N      -2.798062      1.032020      5.612876
  Mo     -3.962732      2.554608      4.608360
  N      -5.335871      2.749230      6.333847
  C      -5.020553      3.648973      7.428314
  C      -4.037511      2.979218      8.412077
  N      -2.755903      2.715699      7.797570
  C      -2.160393      1.411430      7.942441
  C      -1.731886      0.844654      6.565776
  C      -1.839572      3.827851      7.738155
  C      -1.444906      4.164447      6.277548
  N      -2.586949      4.028432      5.406497
  H      -0.835462      1.366827      6.208255
  H      -1.494439     -0.224433      6.671928
  H      -1.276357      1.435082      8.603243
  H      -2.897551      0.727603      8.375731
  H      -1.050196      5.190429      6.236391
  H      -0.664763      3.477059      5.927752
  H      -2.322023      4.709985      8.174764
  H      -0.920064      3.619785      8.308901
  H      -5.930933      3.924363      7.985943
  H      -4.572668      4.565889      7.026384
  H      -4.486082      2.033170      8.733118
  H      -3.939683      3.629796      9.299555
  C      -4.245060     -4.106137      7.798541
  C      -5.658713     -3.710044      7.349716
  C      -5.685032     -3.390697      5.879352
  C      -5.843593     -4.403216      4.931122
  C      -5.832294     -4.115418      3.570927
  C      -5.636950     -2.811959      3.135735
  C      -5.448984     -1.789688      4.068026
  C      -5.235725     -0.398187      3.585958
  O      -5.763517      0.000394      2.536442
  N      -4.416083      0.421359      4.303564
  C      -3.448631      0.017193      5.120959
  C      -5.497066     -2.085464      5.433678
  C      -0.596859      8.382331      0.420464
  C      -0.731000      8.389746      1.949695
  C      -2.174725      8.277606      2.359696
  C      -2.981378      9.413636      2.450924
  C      -4.330690      9.307202      2.767941
  C      -4.897476      8.061374      3.005430
  C      -4.100755      6.916912      2.945251
  C      -4.730121      5.576813      3.166400
  O      -5.704195      5.245023      2.480662
  N      -4.191326      4.744580      4.105433
  C      -3.127988      5.070808      4.854500
  C      -2.747642      7.031675      2.613143
  C     -10.794011     -3.474409      6.824810
  C      -9.335583     -3.527229      6.349206
  C      -9.093691     -2.527340      5.250130
  C      -9.449131     -2.825401      3.933046
  C      -9.304940     -1.881418      2.923184
  C      -8.804982     -0.620239      3.216300
  C      -8.416347     -0.314659      4.520528
  C      -7.879645      1.040675      4.821367
  O      -8.301920      2.059381      4.204522
  N      -6.883643      1.111909      5.690073
  C      -6.505115      2.180028      6.383590
  C      -8.565395     -1.268652      5.526986
  H      -3.899921     -4.979861      7.241355
  H      -3.543394     -3.286719      7.622349
  H      -4.239008     -4.346536      8.864330
  H      -6.344781     -4.537506      7.556692
  H      -5.987824     -2.834378      7.919415
  H      -5.991537     -5.425983      5.264117
  H      -5.975646     -4.908409      2.844795
  H      -5.621942     -2.562722      2.080278
  H      -3.160155     -1.031835      5.274381
  H      -5.431419     -1.270749      6.149364
  H       0.453384      8.465012      0.131052
  H      -1.000029      7.454501      0.006412
  H      -1.147017      9.218900     -0.015973
  H      -0.163567      7.549238      2.363741
  H      -0.310388      9.321468      2.342215
  H      -2.547452     10.390644      2.262024
  H      -4.948407     10.197011      2.826699
  H      -5.951204      7.959209      3.243592
  H      -2.755625      6.096899      4.977733
  H      -2.143248      6.131697      2.523862
  H     -11.473423     -3.696635      5.998920
  H     -11.033768     -2.477925      7.204252
  H     -10.961476     -4.202177      7.622685
  H      -9.114199     -4.534204      5.979745
  H      -8.672169     -3.310304      7.192536
  H      -9.848063     -3.807744      3.697776
  H      -9.586695     -2.124409      1.903589
  H      -8.689552      0.134963      2.445055
  H      -7.225148      2.538311      7.147376
  H      -8.271566     -1.007766      6.540021
  N      -2.717831      2.435677      2.864971
  H      -2.340372      3.344612      2.584369
  H      -3.220162      2.073717      2.050756
  H      -1.908809      1.822568      2.994708
  N      -5.824469      2.633994      3.603726
  N      -6.952508      2.702704      2.992101
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5658573-njbq/orca E -6259.900664350193
  N      -2.792938      1.028502      5.602756
  Mo     -3.969547      2.544613      4.600221
  N      -5.327222      2.738677      6.344344
  C      -5.004455      3.642360      7.438985
  C      -4.012555      2.978553      8.415873
  N      -2.733661      2.715514      7.791442
  C      -2.134865      1.412352      7.931765
  C      -1.719176      0.846794      6.550803
  C      -1.819004      3.827492      7.718745
  C      -1.438560      4.157274      6.253130
  N      -2.587693      4.019090      5.388181
  H      -0.824643      1.370912      6.186632
  H      -1.478890     -0.223753      6.654695
  H      -1.242527      1.436312      8.585802
  H      -2.868150      0.726986      8.373268
  H      -1.044519      5.184689      6.203267
  H      -0.659054      3.468565      5.900015
  H      -2.298632      4.712458      8.157326
  H      -0.891805      3.622983      8.283254
  H      -5.912139      3.915609      8.003815
  H      -4.563075      4.561875      7.032484
  H      -4.455241      2.029909      8.742758
  H      -3.909849      3.631806      9.303814
  C      -4.246077     -4.074197      7.861845
  C      -5.659607     -3.685612      7.401065
  C      -5.686554     -3.390242      5.924261
  C      -5.846585     -4.417369      4.987792
  C      -5.837802     -4.145807      3.620399
  C      -5.643968     -2.844755      3.167053
  C      -5.453654     -1.809276      4.087522
  C      -5.244662     -0.420034      3.586261
  O      -5.776141     -0.036761      2.537811
  N      -4.419346      0.410467      4.301847
  C      -3.444642      0.004937      5.116844
  C      -5.498713     -2.089198      5.459036
  C      -0.600005      8.414491      0.416049
  C      -0.734669      8.405681      1.946900
  C      -2.178642      8.292798      2.363093
  C      -2.984251      9.431564      2.470568
  C      -4.335817      9.323339      2.793393
  C      -4.905207      8.073381      3.020244
  C      -4.110430      6.925128      2.944350
  C      -4.748765      5.582201      3.154220
  O      -5.723819      5.270999      2.468161
  N      -4.204433      4.735394      4.092092
  C      -3.134516      5.065348      4.835519
  C      -2.755728      7.043071      2.606839
  C     -10.819610     -3.506257      6.774086
  C      -9.361684     -3.553491      6.291602
  C      -9.114283     -2.536198      5.206855
  C      -9.469833     -2.810226      3.881296
  C      -9.316226     -1.847231      2.885274
  C      -8.806951     -0.591739      3.200995
  C      -8.418561     -0.310127      4.513835
  C      -7.868592      1.035608      4.842026
  O      -8.271698      2.073618      4.235611
  N      -6.873056      1.090038      5.713042
  C      -6.498560      2.164788      6.407789
  C      -8.577899     -1.282443      5.505099
  H      -3.897165     -4.959698      7.320111
  H      -3.541393     -3.255903      7.672747
  H      -4.240248     -4.297018      8.934557
  H      -6.349702     -4.509916      7.621122
  H      -5.990938     -2.798639      7.956089
  H      -5.994840     -5.438654      5.335288
  H      -5.983467     -4.950412      2.903223
  H      -5.633586     -2.608492      2.106121
  H      -3.154021     -1.043343      5.272326
  H      -5.432900     -1.263958      6.166025
  H       0.452636      8.497793      0.124181
  H      -1.006507      7.490542     -0.010172
  H      -1.149192      9.258981     -0.013305
  H      -0.167478      7.558029      2.352475
  H      -0.309707      9.333598      2.350063
  H      -2.547961     10.412528      2.289899
  H      -4.952755     10.216270      2.864804
  H      -5.960618      7.971474      3.262139
  H      -2.761684      6.091929      4.957029
  H      -2.150474      6.142120      2.504805
  H     -11.505053     -3.713369      5.945469
  H     -11.057579     -2.513740      7.172375
  H     -10.988946     -4.248509      7.562417
  H      -9.142835     -4.557191      5.904586
  H      -8.692944     -3.353069      7.138594
  H      -9.875213     -3.789007      3.628155
  H      -9.597610     -2.072688      1.858618
  H      -8.683535      0.176106      2.441067
  H      -7.214068      2.524445      7.174242
  H      -8.282753     -1.041202      6.525401
  N      -2.727614      2.419439      2.837307
  H      -2.352020      3.328948      2.549448
  H      -3.239675      2.053596      2.028991
  H      -1.915791      1.806048      2.962254
  N      -5.833092      2.623542      3.605939
  N      -6.834236      2.703836      3.065304
