91
Coordinates from ORCA-job /scratch/magstr/orcajob__5661740-0Hfx/orca E -5812.205588386979
  N      -3.305056     -3.612263      2.253863
  C      -2.886477     -4.555800      1.229242
  C      -2.604955     -5.975486      1.795654
  N      -3.628922     -6.355175      2.776676
  C      -4.875708     -6.797346      2.131206
  C      -6.089324     -6.511155      3.031493
  N      -5.969033     -5.169224      3.585895
  Mo     -4.097655     -4.549419      3.874003
  N      -3.151985     -5.488029      5.442202
  C      -2.398746     -6.611457      4.947057
  C      -3.139181     -7.314394      3.777023
  H      -2.213179     -7.377303      5.726110
  H      -1.385054     -6.306837      4.587612
  H      -4.009835     -7.821085      4.204147
  H      -2.481572     -8.071523      3.332317
  H      -6.997944     -6.627042      2.425199
  H      -6.140298     -7.268459      3.839569
  H      -4.994403     -6.195029      1.229656
  H      -4.839295     -7.858565      1.859320
  H      -1.997757     -4.217809      0.687656
  H      -3.699561     -4.623421      0.493700
  H      -1.639521     -5.963543      2.315861
  H      -2.544029     -6.702106      0.975484
  C      -0.343870     -3.593797      3.824009
  N      -1.715624     -3.140572      3.980322
  C      -2.398050     -2.609472      2.734634
  C      -1.449042     -1.940199      1.721283
  C      -2.177426     -1.293878      0.564679
  C      -3.305584     -0.504661      0.762756
  C      -3.918819      0.129332     -0.306128
  C      -3.408390     -0.009367     -1.586601
  C      -2.287484     -0.794614     -1.795008
  C      -1.679999     -1.433126     -0.726573
  C      -6.642606     -6.196126      6.672361
  N      -6.233078     -5.009270      5.942800
  C      -6.892562     -4.771485      4.618737
  C      -8.324570     -5.309799      4.466801
  C      -9.371824     -4.665775      5.351387
  C     -10.679609     -5.138649      5.251823
  C     -11.695102     -4.592738      6.014921
  C     -11.419797     -3.559868      6.897448
  C     -10.125280     -3.084475      7.007912
  C      -9.105913     -3.631807      6.239520
  C      -3.904956     -4.589882      8.497890
  N      -3.631715     -3.965804      7.217760
  C      -2.562072     -4.542832      6.388848
  C      -1.337158     -5.015356      7.178364
  C      -0.665953     -3.916757      7.974318
  C      -0.009224     -4.245240      9.158014
  C       0.670590     -3.288750      9.892061
  C       0.702818     -1.975405      9.453259
  C       0.048958     -1.632498      8.282069
  C      -0.627979     -2.593971      7.544309
  H      -0.195774     -4.298194      2.991457
  H      -0.035117     -4.089822      4.748755
  H       0.325493     -2.744326      3.674473
  H      -2.325291     -3.975480      3.981945
  H      -3.022451     -1.794535      3.123533
  H      -0.710472     -2.649818      1.339577
  H      -0.900344     -1.171168      2.280358
  H      -3.707727     -0.382456      1.768181
  H      -4.789227      0.740259     -0.124622
  H      -3.880846      0.498412     -2.411500
  H      -1.876576     -0.906432     -2.785305
  H      -0.798232     -2.035316     -0.888799
  H      -6.029345     -6.266128      7.573835
  H      -7.683932     -6.114661      6.986865
  H      -6.521193     -7.134006      6.108695
  H      -5.298058     -5.178757      5.548977
  H      -6.965780     -3.671519      4.539253
  H      -8.601596     -5.133241      3.421717
  H      -8.336050     -6.391691      4.628148
  H     -10.890395     -5.941356      4.561807
  H     -12.699455     -4.972435      5.918727
  H     -12.204805     -3.127033      7.495551
  H      -9.887616     -2.282071      7.689937
  H      -8.090075     -3.249104      6.349053
  H      -3.135950     -4.336486      9.231810
  H      -3.974210     -5.690078      8.446324
  H      -4.859095     -4.204185      8.864044
  H      -4.405375     -4.223821      6.630716
  H      -2.254018     -3.706345      5.794827
  H      -0.601233     -5.418894      6.466556
  H      -1.592267     -5.842928      7.854012
  H      -0.032213     -5.271073      9.495872
  H       1.176794     -3.573478     10.800381
  H       1.233351     -1.223398     10.014013
  H       0.061489     -0.615139      7.922150
  H      -1.133329     -2.298784      6.621575
  N      -4.802249     -3.079205      5.244739
  H      -5.139329     -2.375849      5.900505
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5661740-0Hfx/orca E -5812.249947440270
  N      -3.326917     -3.586281      2.209083
  C      -2.872068     -4.545035      1.200802
  C      -2.555116     -5.937495      1.798237
  N      -3.587868     -6.323322      2.784956
  C      -4.827193     -6.809149      2.133428
  C      -6.049967     -6.536110      3.019960
  N      -5.965500     -5.176086      3.550930
  Mo     -4.113002     -4.503199      3.840173
  N      -3.164392     -5.405561      5.442751
  C      -2.379443     -6.530729      4.969871
  C      -3.087918     -7.257920      3.811885
  H      -2.200768     -7.286795      5.758001
  H      -1.366561     -6.215270      4.632249
  H      -3.958432     -7.773734      4.235418
  H      -2.412340     -8.011993      3.384243
  H      -6.953448     -6.684319      2.409756
  H      -6.090437     -7.277201      3.842087
  H      -4.951578     -6.227451      1.214479
  H      -4.760832     -7.876329      1.881841
  H      -1.987861     -4.191401      0.657489
  H      -3.677025     -4.652870      0.457560
  H      -1.593410     -5.891157      2.327209
  H      -2.468480     -6.683635      0.993885
  C      -0.359420     -3.437278      3.796146
  N      -1.751521     -3.017986      3.930118
  C      -2.445030     -2.539330      2.667574
  C      -1.506783     -1.878663      1.644827
  C      -2.238351     -1.284634      0.460586
  C      -3.391967     -0.512234      0.619936
  C      -4.010418      0.073353     -0.480427
  C      -3.481001     -0.097224     -1.756100
  C      -2.334665     -0.865703     -1.926673
  C      -1.721668     -1.455641     -0.825698
  C      -6.684379     -6.184839      6.666286
  N      -6.282428     -4.996083      5.920744
  C      -6.922243     -4.781034      4.579088
  C      -8.334693     -5.347791      4.432619
  C      -9.356373     -4.691133      5.335513
  C     -10.678629     -5.145384      5.274177
  C     -11.666328     -4.574933      6.066393
  C     -11.346597     -3.538157      6.940197
  C     -10.035394     -3.083797      7.014060
  C      -9.044031     -3.654689      6.216619
  C      -3.909980     -4.554652      8.579100
  N      -3.609102     -3.898537      7.314678
  C      -2.565279     -4.484632      6.442380
  C      -1.371835     -5.041704      7.221549
  C      -0.665315     -4.005692      8.070449
  C      -0.036955     -4.412471      9.251569
  C       0.675335     -3.512043     10.035453
  C       0.768865     -2.178239      9.650096
  C       0.143194     -1.758694      8.481182
  C      -0.565944     -2.663673      7.694326
  H      -0.175566     -4.160380      2.982867
  H      -0.041750     -3.898003      4.738649
  H       0.281638     -2.566033      3.629456
  H      -2.329603     -3.873444      3.950421
  H      -3.096993     -1.732278      3.033220
  H      -0.745733     -2.583087      1.288681
  H      -0.979309     -1.080327      2.187330
  H      -3.810463     -0.364045      1.616303
  H      -4.902545      0.673203     -0.329531
  H      -3.959072      0.373375     -2.608814
  H      -1.908341     -1.002289     -2.915249
  H      -0.819094     -2.046377     -0.959983
  H      -6.084865     -6.230909      7.582145
  H      -7.735897     -6.116091      6.962007
  H      -6.536770     -7.132342      6.119579
  H      -5.334698     -5.148806      5.546427
  H      -7.018776     -3.685723      4.484867
  H      -8.622200     -5.185767      3.384412
  H      -8.342908     -6.432035      4.605018
  H     -10.925768     -5.952761      4.590110
  H     -12.686420     -4.939228      6.000390
  H     -12.112610     -3.087067      7.562065
  H      -9.765085     -2.279935      7.692362
  H      -8.013473     -3.293969      6.301924
  H      -3.123008     -4.371296      9.319834
  H      -4.045220     -5.648833      8.488670
  H      -4.846163     -4.123078      8.958718
  H      -4.418198     -4.084825      6.735359
  H      -2.213104     -3.627841      5.881771
  H      -0.645124     -5.447322      6.499944
  H      -1.671203     -5.886539      7.858909
  H      -0.107683     -5.455518      9.549867
  H       1.159700     -3.856228     10.943554
  H       1.326092     -1.468639     10.252662
  H       0.204198     -0.722095      8.163656
  H      -1.045998     -2.309746      6.779291
  N      -4.816254     -3.044237      5.086571
  H      -5.175550     -2.322774      5.716542
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5661740-0Hfx/orca E -5812.287709599883
  N      -3.340416     -3.568666      2.191993
  C      -2.867514     -4.536831      1.188053
  C      -2.527050     -5.911760      1.798732
  N      -3.563662     -6.302243      2.794241
  C      -4.803206     -6.812459      2.143305
  C      -6.024432     -6.545172      3.027585
  N      -5.955771     -5.173776      3.544210
  Mo     -4.116416     -4.471741      3.828657
  N      -3.166610     -5.353460      5.438543
  C      -2.362147     -6.485262      4.981717
  C      -3.055518     -7.225426      3.836854
  H      -2.188022     -7.233408      5.776463
  H      -1.351304     -6.163889      4.656506
  H      -3.926996     -7.744536      4.259275
  H      -2.373426     -7.979527      3.415932
  H      -6.927950     -6.709057      2.419296
  H      -6.059020     -7.274964      3.858738
  H      -4.932700     -6.243042      1.214272
  H      -4.720498     -7.882524      1.902697
  H      -1.989399     -4.171134      0.640392
  H      -3.670235     -4.666728      0.443740
  H      -1.566179     -5.847489      2.329780
  H      -2.428813     -6.669114      1.003614
  C      -0.357116     -3.337378      3.777033
  N      -1.762250     -2.938597      3.901684
  C      -2.468930     -2.492801      2.632131
  C      -1.541173     -1.841015      1.600753
  C      -2.275665     -1.279378      0.401768
  C      -3.443543     -0.515272      0.538600
  C      -4.066111      0.039701     -0.580417
  C      -3.527661     -0.153266     -1.854358
  C      -2.367137     -0.913414     -2.003169
  C      -1.749901     -1.472519     -0.882596
  C      -6.703303     -6.173770      6.680898
  N      -6.304590     -4.983738      5.925639
  C      -6.934090     -4.778748      4.573697
  C      -8.334513     -5.360838      4.425894
  C      -9.352712     -4.699374      5.332649
  C     -10.680769     -5.150334      5.280517
  C     -11.664913     -4.572135      6.079740
  C     -11.335704     -3.531062      6.952305
  C     -10.018175     -3.080291      7.018492
  C      -9.030250     -3.658078      6.214422
  C      -3.915605     -4.548892      8.597902
  N      -3.595828     -3.854653      7.351136
  C      -2.558870     -4.446583      6.468017
  C      -1.389908     -5.055137      7.244314
  C      -0.663280     -4.058772      8.124223
  C      -0.059111     -4.511793      9.305767
  C       0.672050     -3.646655     10.119801
  C       0.808751     -2.303298      9.764605
  C       0.206893     -1.838558      8.594628
  C      -0.520690     -2.707956      7.778565
  H      -0.151229     -4.071712      2.976250
  H      -0.033380     -3.775298      4.730291
  H       0.264387     -2.452362      3.597432
  H      -2.315378     -3.805676      3.936075
  H      -3.136893     -1.692271      2.987347
  H      -0.768551     -2.543000      1.257789
  H      -1.023553     -1.025912      2.130657
  H      -3.870714     -0.348489      1.529027
  H      -4.970061      0.634085     -0.448160
  H      -4.009486      0.293262     -2.723602
  H      -1.933666     -1.067377     -2.991164
  H      -0.836028     -2.057557     -1.001227
  H      -6.111039     -6.205295      7.604409
  H      -7.760320     -6.110493      6.966264
  H      -6.542119     -7.127492      6.145237
  H      -5.350055     -5.129784      5.565422
  H      -7.041198     -3.686821      4.468607
  H      -8.623598     -5.208329      3.374071
  H      -8.341700     -6.446855      4.603759
  H     -10.938119     -5.961786      4.597553
  H     -12.691131     -4.934085      6.020556
  H     -12.100709     -3.074922      7.579814
  H      -9.742821     -2.273704      7.698098
  H      -7.997324     -3.302299      6.298272
  H      -3.121698     -4.412996      9.344399
  H      -4.087162     -5.636983      8.475744
  H      -4.841210     -4.097721      8.987856
  H      -4.425881     -3.990160      6.771746
  H      -2.176226     -3.580276      5.924999
  H      -0.666381     -5.465187      6.521533
  H      -1.721318     -5.905988      7.858981
  H      -0.163159     -5.562558      9.582560
  H       1.137622     -4.025453     11.029421
  H       1.381221     -1.621423     10.392686
  H       0.302447     -0.792783      8.302180
  H      -0.980187     -2.319935      6.867452
  N      -4.778262     -3.063961      4.956866
  H      -5.147042     -2.333441      5.574630
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5661740-0Hfx/orca E -5812.314937459352
  N      -3.349743     -3.551037      2.182443
  C      -2.867868     -4.527876      1.182158
  C      -2.509497     -5.890678      1.801136
  N      -3.545741     -6.283781      2.804361
  C      -4.787086     -6.809305      2.158856
  C      -6.003343     -6.542461      3.046237
  N      -5.943460     -5.162517      3.550304
  Mo     -4.114947     -4.439925      3.824731
  N      -3.162886     -5.305206      5.431693
  C      -2.346388     -6.444431      4.987967
  C      -3.031883     -7.198417      3.856305
  H      -2.175925     -7.182809      5.791126
  H      -1.337152     -6.119451      4.669688
  H      -3.903885     -7.718015      4.279146
  H      -2.348379     -7.954317      3.438933
  H      -6.909333     -6.715561      2.443279
  H      -6.033159     -7.262423      3.885267
  H      -4.921643     -6.250421      1.222852
  H      -4.694109     -7.881027      1.926704
  H      -1.996747     -4.152718      0.628970
  H      -3.670628     -4.672826      0.440022
  H      -1.548648     -5.814784      2.331692
  H      -2.405844     -6.656711      1.014025
  C      -0.347163     -3.247864      3.752928
  N      -1.761260     -2.866864      3.874045
  C      -2.484094     -2.450985      2.601271
  C      -1.567290     -1.811491      1.557740
  C      -2.305988     -1.279020      0.348240
  C      -3.481414     -0.520664      0.468486
  C      -4.109137      0.005667     -0.662998
  C      -3.569234     -0.210604     -1.934465
  C      -2.401155     -0.965051     -2.067219
  C      -1.778677     -1.495115     -0.933495
  C      -6.720212     -6.156006      6.698608
  N      -6.317672     -4.966158      5.940009
  C      -6.936158     -4.766726      4.581372
  C      -8.328639     -5.358365      4.427955
  C      -9.352361     -4.700026      5.334049
  C     -10.681124     -5.151945      5.274527
  C     -11.671015     -4.577582      6.072272
  C     -11.347149     -3.539377      6.952256
  C     -10.028647     -3.088186      7.027605
  C      -9.034972     -3.661472      6.225176
  C      -3.911091     -4.559982      8.601083
  N      -3.579936     -3.824249      7.376010
  C      -2.547147     -4.412592      6.485708
  C      -1.399114     -5.060442      7.260152
  C      -0.659518     -4.099329      8.168862
  C      -0.080018     -4.592290      9.348177
  C       0.662257     -3.760961     10.189862
  C       0.834968     -2.412541      9.865180
  C       0.257701     -1.908386      8.697031
  C      -0.480871     -2.743796      7.853953
  H      -0.126893     -3.991726      2.963706
  H      -0.017045     -3.664619      4.714262
  H       0.257804     -2.353464      3.559082
  H      -2.291960     -3.744006      3.923964
  H      -3.163302     -1.655979      2.948998
  H      -0.788196     -2.512889      1.225224
  H      -1.054448     -0.982792      2.072492
  H      -3.911686     -0.334763      1.454401
  H      -5.019454      0.596367     -0.544952
  H      -4.055405      0.212986     -2.814876
  H      -1.966641     -1.137148     -3.053705
  H      -0.858938     -2.076479     -1.040798
  H      -6.136938     -6.179095      7.628609
  H      -7.781098     -6.093125      6.972791
  H      -6.551102     -7.113872      6.171419
  H      -5.358328     -5.110368      5.595745
  H      -7.048274     -3.676942      4.467682
  H      -8.615902     -5.209444      3.373867
  H      -8.334783     -6.445290      4.606548
  H     -10.937041     -5.961681      4.586065
  H     -12.698317     -4.940620      6.006396
  H     -12.117703     -3.087137      7.578884
  H      -9.759289     -2.284592      7.715634
  H      -8.002800     -3.307738      6.321926
  H      -3.112520     -4.463089      9.349568
  H      -4.105769     -5.640620      8.446986
  H      -4.828982     -4.102356      9.003891
  H      -4.422836     -3.914766      6.800666
  H      -2.141412     -3.541016      5.959569
  H      -0.676034     -5.471613      6.538038
  H      -1.756888     -5.915818      7.853785
  H      -0.211951     -5.647187      9.603248
  H       1.108228     -4.169763     11.098428
  H       1.416168     -1.757540     10.516451
  H       0.382239     -0.857178      8.430080
  H      -0.920511     -2.325292      6.946970
  N      -4.724411     -3.089038      4.841294
  H      -5.096463     -2.351063      5.448455
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5661740-0Hfx/orca E -5812.329603454908
  N      -3.350985     -3.527404      2.183941
  C      -2.874798     -4.512408      1.183488
  C      -2.502563     -5.869292      1.803549
  N      -3.531473     -6.264441      2.816739
  C      -4.780455     -6.792580      2.185228
  C      -5.983635     -6.521583      3.086727
  N      -5.924183     -5.136184      3.582178
  Mo     -4.101993     -4.400719      3.835101
  N      -3.137043     -5.260565      5.420745
  C      -2.320004     -6.409880      4.984410
  C      -3.011840     -7.176565      3.869758
  H      -2.151238     -7.135067      5.798673
  H      -1.312948     -6.087120      4.662265
  H      -3.883345     -7.692902      4.298064
  H      -2.335442     -7.937246      3.448341
  H      -6.897609     -6.694885      2.495757
  H      -6.007264     -7.235048      3.930952
  H      -4.923329     -6.241183      1.245641
  H      -4.685369     -7.865210      1.956747
  H      -2.012890     -4.130375      0.620757
  H      -3.682784     -4.663874      0.448438
  H      -1.538723     -5.789155      2.328336
  H      -2.402868     -6.641686      1.021860
  C      -0.315179     -3.151659      3.713026
  N      -1.735461     -2.789324      3.842035
  C      -2.486054     -2.404356      2.571839
  C      -1.585973     -1.786149      1.505191
  C      -2.335855     -1.285825      0.289390
  C      -3.512151     -0.527964      0.399815
  C      -4.152734     -0.035432     -0.739153
  C      -3.625875     -0.286283     -2.009551
  C      -2.456794     -1.040327     -2.132782
  C      -1.821231     -1.535709     -0.991043
  C      -6.741676     -6.132798      6.734653
  N      -6.322792     -4.944490      5.980338
  C      -6.925108     -4.740090      4.614806
  C      -8.313249     -5.334725      4.440064
  C      -9.359865     -4.691599      5.333888
  C     -10.684362     -5.148466      5.236357
  C     -11.696825     -4.591856      6.017826
  C     -11.400705     -3.566389      6.921201
  C     -10.086666     -3.111284      7.036047
  C      -9.070721     -3.666652      6.249799
  C      -3.893998     -4.596067      8.584099
  N      -3.549849     -3.813342      7.388235
  C      -2.514806     -4.386273      6.495466
  C      -1.387838     -5.066597      7.271965
  C      -0.645189     -4.138689      8.212795
  C      -0.097067     -4.668091      9.390872
  C       0.645821     -3.869868     10.263230
  C       0.850739     -2.518916      9.971332
  C       0.305150     -1.978661      8.804214
  C      -0.434329     -2.780859      7.930951
  H      -0.088579     -3.904713      2.934285
  H       0.027633     -3.546043      4.679599
  H       0.273066     -2.250129      3.499960
  H      -2.242701     -3.678419      3.913869
  H      -3.171718     -1.613272      2.915850
  H      -0.806784     -2.491416      1.180433
  H      -1.069076     -0.944824      1.995505
  H      -3.934476     -0.314568      1.383681
  H      -5.064247      0.555687     -0.630202
  H      -4.122679      0.109558     -2.897220
  H      -2.032672     -1.239594     -3.118982
  H      -0.901083     -2.118225     -1.092174
  H      -6.172660     -6.155447      7.673248
  H      -7.806118     -6.062801      6.993096
  H      -6.570432     -7.093605      6.213492
  H      -5.356941     -5.093083      5.660408
  H      -7.034910     -3.650687      4.495504
  H      -8.589223     -5.180266      3.383355
  H      -8.318506     -6.423150      4.609878
  H     -10.921229     -5.948718      4.529666
  H     -12.720470     -4.959178      5.921119
  H     -12.189562     -3.128681      7.535746
  H      -9.840195     -2.318652      7.745487
  H      -8.043733     -3.314537      6.384346
  H      -3.094895     -4.536869      9.335529
  H      -4.103987     -5.666934      8.390638
  H      -4.806516     -4.142824      9.001546
  H      -4.400039     -3.851321      6.816416
  H      -2.089320     -3.511484      5.985945
  H      -0.659795     -5.475558      6.554673
  H      -1.770573     -5.926361      7.842734
  H      -0.254743     -5.725109      9.622735
  H       1.066295     -4.306030     11.171589
  H       1.431815     -1.890035     10.648368
  H       0.455478     -0.923959      8.564757
  H      -0.849966     -2.333418      7.026571
  N      -4.660341     -3.069794      4.774054
  H      -5.025997     -2.321281      5.372960
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5661740-0Hfx/orca E -5812.340693694798
  N      -3.346468     -3.503869      2.194816
  C      -2.881185     -4.493217      1.192103
  C      -2.498612     -5.846990      1.810074
  N      -3.517861     -6.245397      2.831124
  C      -4.774726     -6.770042      2.214573
  C      -5.963390     -6.496940      3.132744
  N      -5.902686     -5.109106      3.624095
  Mo     -4.085543     -4.363153      3.854491
  N      -3.101073     -5.223168      5.410289
  C      -2.288943     -6.381044      4.978343
  C      -2.992779     -7.158080      3.880464
  H      -2.119302     -7.091695      5.804316
  H      -1.284486     -6.062485      4.646099
  H      -3.862262     -7.670995      4.316216
  H      -2.325813     -7.923073      3.451482
  H      -6.886110     -6.666691      2.554644
  H      -5.980021     -7.208028      3.978878
  H      -4.926887     -6.222915      1.274130
  H      -4.680609     -7.842819      1.985819
  H      -2.027898     -4.106127      0.620300
  H      -3.695312     -4.646303      0.464575
  H      -1.531503     -5.765061      2.328416
  H      -2.404707     -6.623117      1.031512
  C      -0.278677     -3.054833      3.673363
  N      -1.703761     -2.714129      3.814709
  C      -2.483980     -2.359651      2.549994
  C      -1.602581     -1.765253      1.456951
  C      -2.367504     -1.298736      0.237617
  C      -3.542935     -0.540731      0.342367
  C      -4.201255     -0.084484     -0.800453
  C      -3.694008     -0.373595     -2.069722
  C      -2.525579     -1.127921     -2.187367
  C      -1.871938     -1.585963     -1.041474
  C      -6.771060     -6.115487      6.769823
  N      -6.327472     -4.929264      6.026166
  C      -6.908798     -4.713836      4.654522
  C      -8.294234     -5.306661      4.449880
  C      -9.366408     -4.680008      5.325540
  C     -10.685832     -5.136376      5.180696
  C     -11.721932     -4.596624      5.941075
  C     -11.455380     -3.588667      6.871393
  C     -10.146677     -3.135331      7.034038
  C      -9.107445     -3.674157      6.268715
  C      -3.874081     -4.642199      8.558243
  N      -3.513836     -3.813044      7.397293
  C      -2.477006     -4.366983      6.501885
  C      -1.367104     -5.074390      7.278178
  C      -0.626128     -4.176038      8.248965
  C      -0.106556     -4.736893      9.424395
  C       0.632271     -3.968165     10.324832
  C       0.861772     -2.615785     10.064525
  C       0.345177     -2.044356      8.900050
  C      -0.390713     -2.817014      7.999043
  H      -0.048097     -3.815562      2.903727
  H       0.079240     -3.427523      4.643018
  H       0.292564     -2.147075      3.441099
  H      -2.186293     -3.615784      3.910137
  H      -3.174811     -1.572346      2.890887
  H      -0.824893     -2.475204      1.139578
  H      -1.079660     -0.911791      1.919139
  H      -3.951708     -0.297554      1.325060
  H      -5.112410      0.507361     -0.697141
  H      -4.205407     -0.007889     -2.961381
  H      -2.117087     -1.357263     -3.173070
  H      -0.953084     -2.170358     -1.139181
  H      -6.221680     -6.142919      7.719453
  H      -7.839302     -6.035183      7.007346
  H      -6.598980     -7.077776      6.252309
  H      -5.353369     -5.083864      5.738182
  H      -7.011949     -3.623826      4.533083
  H      -8.554443     -5.141999      3.390866
  H      -8.299802     -6.396719      4.606908
  H     -10.901257     -5.923019      4.452843
  H     -12.740952     -4.963607      5.806998
  H     -12.263045     -3.164586      7.469932
  H      -9.924101     -2.357607      7.766852
  H      -8.085634     -3.329175      6.445533
  H      -3.076654     -4.623404      9.312719
  H      -4.098536     -5.700481      8.320075
  H      -4.780957     -4.196666      8.992410
  H      -4.366227     -3.791073      6.829753
  H      -2.035977     -3.490466      6.007548
  H      -0.633239     -5.478023      6.564565
  H      -1.769113     -5.939232      7.826681
  H      -0.284602     -5.794945      9.633526
  H       1.029059     -4.427915     11.231638
  H       1.438544     -2.009967     10.765021
  H       0.514817     -0.987421      8.686956
  H      -0.785222     -2.344065      7.098198
  N      -4.615942     -3.004337      4.763072
  H      -4.971268     -2.243700      5.353981
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5661740-0Hfx/orca E -5812.350249786194
  N      -3.341616     -3.489848      2.218904
  C      -2.884394     -4.476139      1.209454
  C      -2.494766     -5.829234      1.819268
  N      -3.506376     -6.236694      2.842553
  C      -4.769294     -6.754873      2.236006
  C      -5.946597     -6.484778      3.167888
  N      -5.884677     -5.097073      3.662007
  Mo     -4.074485     -4.343220      3.879208
  N      -3.071791     -5.205284      5.399783
  C      -2.262779     -6.368468      4.970224
  C      -2.976084     -7.152555      3.884685
  H      -2.089812     -7.065697      5.805869
  H      -1.261728     -6.050146      4.628087
  H      -3.842538     -7.665440      4.325565
  H      -2.316111     -7.918673      3.446628
  H      -6.875952     -6.648257      2.598812
  H      -5.958474     -7.198234      4.011910
  H      -4.929199     -6.206911      1.297441
  H      -4.676744     -7.826872      2.001516
  H      -2.037653     -4.082225      0.633098
  H      -3.702680     -4.626619      0.486131
  H      -1.525810     -5.746777      2.334140
  H      -2.403487     -6.604178      1.039120
  C      -0.247464     -2.970140      3.651469
  N      -1.678045     -2.655929      3.805130
  C      -2.484181     -2.327654      2.548529
  C      -1.618944     -1.751908      1.434451
  C      -2.397052     -1.312976      0.213437
  C      -3.572502     -0.555689      0.315685
  C      -4.247292     -0.128575     -0.828375
  C      -3.757104     -0.447712     -2.096755
  C      -2.588352     -1.201450     -2.211913
  C      -1.918076     -1.629542     -1.064585
  C      -6.815132     -6.126633      6.783574
  N      -6.340431     -4.938237      6.061529
  C      -6.895972     -4.703792      4.687820
  C      -8.280707     -5.287105      4.451477
  C      -9.369475     -4.667126      5.309300
  C     -10.688012     -5.110393      5.124867
  C     -11.737814     -4.574011      5.867850
  C     -11.486145     -3.582492      6.819695
  C     -10.178304     -3.143084      7.021048
  C      -9.125673     -3.679230      6.273107
  C      -3.856435     -4.676763      8.538699
  N      -3.479818     -3.819431      7.403777
  C      -2.447456     -4.359838      6.504808
  C      -1.344552     -5.082028      7.277673
  C      -0.606883     -4.200506      8.266682
  C      -0.102354     -4.779376      9.439541
  C       0.631749     -4.026840     10.356831
  C       0.871462     -2.672968     10.116352
  C       0.370154     -2.083794      8.954402
  C      -0.361279     -2.840279      8.036905
  H      -0.010895     -3.734487      2.887497
  H       0.124542     -3.325680      4.622311
  H       0.306774     -2.055220      3.405704
  H      -2.130154     -3.569683      3.919502
  H      -3.181461     -1.546867      2.888930
  H      -0.841636     -2.464826      1.123487
  H      -1.091888     -0.888849      1.873597
  H      -3.968973     -0.289344      1.297519
  H      -5.158665      0.463193     -0.728083
  H      -4.281818     -0.106288     -2.990102
  H      -2.193411     -1.454225     -3.197238
  H      -0.999643     -2.214675     -1.161036
  H      -6.291226     -6.166848      7.746868
  H      -7.887887     -6.036335      6.994781
  H      -6.640733     -7.086972      6.263515
  H      -5.357456     -5.100457      5.812727
  H      -6.988296     -3.612390      4.569612
  H      -8.524850     -5.109533      3.390933
  H      -8.292539     -6.378900      4.595085
  H     -10.892858     -5.883772      4.380067
  H     -12.755922     -4.930609      5.703502
  H     -12.304957     -3.161205      7.404575
  H      -9.968347     -2.378964      7.771495
  H      -8.104351     -3.349663      6.480903
  H      -3.059718     -4.691828      9.293497
  H      -4.098215     -5.723105      8.267688
  H      -4.755876     -4.231995      8.987680
  H      -4.332414     -3.742237      6.843785
  H      -1.997242     -3.482760      6.018463
  H      -0.606635     -5.478771      6.564832
  H      -1.754437     -5.951428      7.812005
  H      -0.289206     -5.838492      9.634478
  H       1.015869     -4.499920     11.262050
  H       1.443642     -2.079821     10.831054
  H       0.547887     -1.025078      8.758257
  H      -0.745092     -2.352524      7.139246
  N      -4.583319     -2.949454      4.770543
  H      -4.926764     -2.176145      5.352024
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5661740-0Hfx/orca E -5812.358111226928
  N      -3.334557     -3.483666      2.247251
  C      -2.885663     -4.462335      1.227266
  C      -2.491269     -5.815339      1.826819
  N      -3.496396     -6.232382      2.850593
  C      -4.764630     -6.742828      2.251247
  C      -5.932151     -6.479350      3.195457
  N      -5.867409     -5.093695      3.696806
  Mo     -4.064624     -4.333966      3.905302
  N      -3.041938     -5.199763      5.389511
  C      -2.235620     -6.365921      4.959595
  C      -2.959489     -7.152493      3.883758
  H      -2.057276     -7.052939      5.801685
  H      -1.238728     -6.046046      4.607109
  H      -3.821805     -7.666939      4.330521
  H      -2.305375     -7.917850      3.435329
  H      -6.867096     -6.635697      2.633645
  H      -5.939348     -7.198347      4.034605
  H      -4.931810     -6.190563      1.316431
  H      -4.674831     -7.813486      2.007980
  H      -2.043962     -4.062932      0.647851
  H      -3.708065     -4.607393      0.507212
  H      -1.520724     -5.732820      2.338959
  H      -2.401354     -6.586776      1.042738
  C      -0.218278     -2.894476      3.634871
  N      -1.654730     -2.610217      3.801437
  C      -2.484185     -2.305436      2.554831
  C      -1.634768     -1.743574      1.422307
  C      -2.426437     -1.327922      0.201813
  C      -3.603228     -0.572638      0.304996
  C      -4.295201     -0.170332     -0.838074
  C      -3.821363     -0.513679     -2.106570
  C      -2.651043     -1.265430     -2.222651
  C      -1.963417     -1.668087     -1.076165
  C      -6.854166     -6.151861      6.791593
  N      -6.351600     -4.960119      6.091601
  C      -6.883021     -4.701554      4.718628
  C      -8.270076     -5.267850      4.451164
  C      -9.371753     -4.647087      5.290998
  C     -10.691282     -5.070204      5.068727
  C     -11.751256     -4.529729      5.794393
  C     -11.509252     -3.553828      6.765464
  C     -10.200793     -3.134344      7.003392
  C      -9.138020     -3.675265      6.273091
  C      -3.843360     -4.719726      8.523891
  N      -3.449870     -3.839516      7.413364
  C      -2.421496     -4.361112      6.509187
  C      -1.316601     -5.088758      7.274925
  C      -0.587573     -4.216082      8.278381
  C      -0.087686     -4.806332      9.447706
  C       0.637969     -4.061079     10.377963
  C       0.873532     -2.703407     10.154073
  C       0.376931     -2.103126      8.995482
  C      -0.346231     -2.852278      8.065404
  H       0.025284     -3.660473      2.874743
  H       0.167889     -3.235296      4.605713
  H       0.318229     -1.971936      3.378098
  H      -2.074120     -3.535511      3.933592
  H      -3.188549     -1.531830      2.895618
  H      -0.856666     -2.457502      1.116209
  H      -1.105555     -0.872134      1.841862
  H      -3.987308     -0.288016      1.286706
  H      -5.207579      0.420124     -0.737834
  H      -4.359839     -0.193015     -2.999589
  H      -2.269097     -1.536967     -3.208258
  H      -1.044522     -2.252626     -1.173806
  H      -6.353517     -6.205476      7.766830
  H      -7.930478     -6.053943      6.979390
  H      -6.676522     -7.109081      6.266998
  H      -5.360780     -5.129098      5.882035
  H      -6.961555     -3.608260      4.607387
  H      -8.496136     -5.075925      3.389165
  H      -8.293398     -6.361261      4.580492
  H     -10.889400     -5.830708      4.308787
  H     -12.769857     -4.870695      5.601532
  H     -12.336478     -3.129475      7.336340
  H      -9.999399     -2.382668      7.768775
  H      -8.116634     -3.364621      6.508159
  H      -3.049683     -4.764202      9.280675
  H      -4.098767     -5.754962      8.223608
  H      -4.737487     -4.276526      8.984431
  H      -4.299361     -3.712227      6.858740
  H      -1.970295     -3.480335      6.029582
  H      -0.573767     -5.471302      6.559457
  H      -1.723402     -5.966937      7.796850
  H      -0.271890     -5.868224      9.630472
  H       1.017888     -4.542443     11.280728
  H       1.438272     -2.116001     10.879562
  H       0.551389     -1.041248      8.813366
  H      -0.727608     -2.355389      7.171657
  N      -4.550645     -2.916568      4.780833
  H      -4.879587     -2.128521      5.350264
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5661740-0Hfx/orca E -5812.364887740015
  N      -3.325376     -3.481332      2.274379
  C      -2.884840     -4.451293      1.243613
  C      -2.487518     -5.804259      1.834701
  N      -3.487494     -6.227932      2.858388
  C      -4.759542     -6.731997      2.264448
  C      -5.919550     -6.476165      3.218735
  N      -5.852043     -5.093353      3.727653
  Mo     -4.056485     -4.327618      3.930241
  N      -3.011259     -5.196268      5.381465
  C      -2.208121     -6.364208      4.951318
  C      -2.943616     -7.151252      3.883800
  H      -2.023748     -7.043307      5.797975
  H      -1.215355     -6.043303      4.588379
  H      -3.801357     -7.667014      4.337644
  H      -2.294518     -7.915568      3.426030
  H      -6.858809     -6.627100      2.662799
  H      -5.921851     -7.201037      4.052737
  H      -4.932942     -6.175118      1.333560
  H      -4.672524     -7.801312      2.012992
  H      -2.046578     -4.049161      0.661740
  H      -3.710948     -4.590159      0.526264
  H      -1.515882     -5.721196      2.344728
  H      -2.397877     -6.572452      1.047114
  C      -0.192839     -2.819338      3.620202
  N      -1.635198     -2.569012      3.798415
  C      -2.484671     -2.287760      2.561582
  C      -1.650219     -1.736391      1.412607
  C      -2.454787     -1.343036      0.193174
  C      -3.634448     -0.592055      0.297324
  C      -4.342746     -0.213874     -0.844218
  C      -3.882813     -0.578219     -2.112165
  C      -2.709465     -1.325495     -2.229188
  C      -2.005306     -1.703574     -1.084159
  C      -6.894326     -6.176845      6.797201
  N      -6.364710     -4.984027      6.117550
  C      -6.871718     -4.701289      4.745600
  C      -8.261627     -5.248344      4.449081
  C      -9.373358     -4.624700      5.273059
  C     -10.693673     -5.025373      5.015623
  C     -11.761324     -4.479290      5.725954
  C     -11.526698     -3.519838      6.715472
  C     -10.217949     -3.122200      6.987484
  C      -9.147416     -3.669288      6.273007
  C      -3.831923     -4.771438      8.506678
  N      -3.423308     -3.864217      7.425579
  C      -2.397871     -4.362522      6.515465
  C      -1.287299     -5.092894      7.271170
  C      -0.568224     -4.227856      8.288523
  C      -0.069423     -4.828461      9.453060
  C       0.646988     -4.088981     10.395421
  C       0.874109     -2.727056     10.188382
  C       0.378703     -2.116612      9.034343
  C      -0.335436     -2.859819      8.092523
  H       0.060550     -3.585899      2.863884
  H       0.207267     -3.144953      4.590759
  H       0.323317     -1.888238      3.353235
  H      -2.021324     -3.505003      3.948967
  H      -3.196828     -1.520918      2.900925
  H      -0.869469     -2.449233      1.111527
  H      -1.121807     -0.856420      1.814849
  H      -4.007629     -0.291888      1.278599
  H      -5.257203      0.373317     -0.743656
  H      -4.434392     -0.277608     -3.004188
  H      -2.338560     -1.613199     -3.214446
  H      -1.084821     -2.285494     -1.182786
  H      -6.416302     -6.242611      7.783181
  H      -7.973522     -6.070623      6.962405
  H      -6.713742     -7.131390      6.268767
  H      -5.367100     -5.157904      5.946414
  H      -6.936038     -3.606184      4.643059
  H      -8.468546     -5.042010      3.385921
  H      -8.297680     -6.343016      4.564208
  H     -10.886458     -5.772395      4.241087
  H     -12.780268     -4.802869      5.506663
  H     -12.360276     -3.091233      7.273822
  H     -10.023024     -2.383359      7.766910
  H      -8.126500     -3.378276      6.532692
  H      -3.042490     -4.846362      9.265657
  H      -4.096479     -5.794260      8.172740
  H      -4.722632     -4.334843      8.979069
  H      -4.266438     -3.688151      6.875293
  H      -1.950610     -3.476074      6.042821
  H      -0.540273     -5.457515      6.550510
  H      -1.686605     -5.982079      7.780121
  H      -0.247493     -5.893517      9.623108
  H       1.025557     -4.577998     11.294632
  H       1.430885     -2.144205     10.923663
  H       0.546413     -1.051377      8.865929
  H      -0.716966     -2.354833      7.203423
  N      -4.522971     -2.892531      4.792575
  H      -4.835648     -2.086492      5.345275
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5661740-0Hfx/orca E -5812.370920646605
  N      -3.314539     -3.481496      2.299644
  C      -2.883041     -4.442760      1.258496
  C      -2.484374     -5.796315      1.842359
  N      -3.480038     -6.223462      2.866222
  C      -4.754894     -6.722774      2.276865
  C      -5.908763     -6.474662      3.239831
  N      -5.838463     -5.095129      3.755843
  Mo     -4.049301     -4.322765      3.953881
  N      -2.979137     -5.193855      5.375688
  C      -2.180938     -6.363507      4.944509
  C      -2.929398     -7.149445      3.884885
  H      -1.990512     -7.037335      5.793578
  H      -1.192009     -6.043533      4.570674
  H      -3.782572     -7.665473      4.346850
  H      -2.285464     -7.913178      3.418562
  H      -6.851551     -6.621877      2.689042
  H      -5.905786     -7.205037      4.068996
  H      -4.933875     -6.161496      1.349761
  H      -4.670396     -7.790861      2.018258
  H      -2.047048     -4.040070      0.674246
  H      -3.712833     -4.574864      0.543879
  H      -1.511858     -5.712943      2.350322
  H      -2.395025     -6.561894      1.051976
  C      -0.170322     -2.743083      3.606183
  N      -1.618327     -2.531102      3.794994
  C      -2.485417     -2.273352      2.567680
  C      -1.665634     -1.729553      1.403766
  C      -2.482862     -1.357640      0.186130
  C      -3.666640     -0.613103      0.291440
  C      -4.390462     -0.258420     -0.848000
  C      -3.942351     -0.640729     -2.114969
  C      -2.764771     -1.381237     -2.233165
  C      -2.044886     -1.735527     -1.090213
  C      -6.933809     -6.200501      6.802313
  N      -6.379041     -5.008417      6.141441
  C      -6.862036     -4.702344      4.770178
  C      -8.254605     -5.229542      4.446384
  C      -9.374795     -4.601437      5.255123
  C     -10.694984     -4.979505      4.964643
  C     -11.769272     -4.427062      5.660028
  C     -11.541814     -3.483347      6.666252
  C     -10.233659     -3.107406      6.970249
  C      -9.156407     -3.661355      6.271277
  C      -3.822856     -4.825582      8.487396
  N      -3.398278     -3.889875      7.439151
  C      -2.374232     -4.364219      6.523351
  C      -1.255749     -5.095393      7.267576
  C      -0.547115     -4.237922      8.298613
  C      -0.048167     -4.848474      9.457775
  C       0.658612     -4.114516     10.411955
  C       0.875767     -2.748502     10.222024
  C       0.380364     -2.128212      9.073104
  C      -0.324385     -2.865668      8.119829
  H       0.096690     -3.508399      2.853476
  H       0.243849     -3.052563      4.576107
  H       0.321653     -1.801827      3.329967
  H      -1.971327     -3.476523      3.964537
  H      -3.205610     -1.512785      2.904028
  H      -0.880782     -2.439374      1.106974
  H      -1.140452     -0.840867      1.790590
  H      -4.030352     -0.299743      1.272135
  H      -5.307975      0.323815     -0.746641
  H      -4.506472     -0.359434     -3.005443
  H      -2.403140     -1.682694     -3.217751
  H      -1.121708     -2.312969     -1.189860
  H      -6.477298     -6.277137      7.797779
  H      -8.015116     -6.085476      6.946166
  H      -6.750826     -7.152927      6.270774
  H      -5.376240     -5.184539      6.006598
  H      -6.912163     -3.605657      4.677264
  H      -8.441025     -5.010058      3.382124
  H      -8.303799     -6.325000      4.548560
  H     -10.882242     -5.713756      4.176697
  H     -12.787929     -4.733270      5.415881
  H     -12.380830     -3.049747      7.212464
  H     -10.044710     -2.380518      7.762250
  H      -8.136654     -3.388809      6.553763
  H      -3.039168     -4.932037      9.248729
  H      -4.093971     -5.834635      8.117999
  H      -4.711716     -4.397618      8.970354
  H      -4.232128     -3.665258      6.892993
  H      -1.933699     -3.470951      6.057692
  H      -0.505336     -5.440036      6.540547
  H      -1.645215     -5.996434      7.762983
  H      -0.218808     -5.916742      9.614712
  H       1.036888     -4.611077     11.307122
  H       1.424456     -2.169929     10.966693
  H       0.540098     -1.059722      8.918130
  H      -0.706824     -2.353029      7.235537
  N      -4.499344     -2.875266      4.806138
  H      -4.794137     -2.049101      5.338122
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5661740-0Hfx/orca E -5772.350912433830
  N      -3.277686     -3.477038      2.353351
  C      -2.867702     -4.425378      1.294882
  C      -2.476150     -5.780045      1.864393
  N      -3.470488     -6.203516      2.884558
  C      -4.747309     -6.686974      2.294570
  C      -5.891879     -6.448541      3.265760
  N      -5.811859     -5.079392      3.803256
  Mo     -4.032446     -4.299051      4.005213
  N      -2.933980     -5.184398      5.376131
  C      -2.151598     -6.362085      4.942793
  C      -2.919819     -7.139631      3.891646
  H      -1.959020     -7.030718      5.794010
  H      -1.165103     -6.050113      4.556218
  H      -3.771581     -7.651032      4.360612
  H      -2.287297     -7.906413      3.413893
  H      -6.838235     -6.581115      2.718455
  H      -5.888613     -7.191760      4.082926
  H      -4.926992     -6.114201      1.375365
  H      -4.671057     -7.752327      2.020866
  H      -2.034845     -4.024840      0.706300
  H      -3.704580     -4.542451      0.585842
  H      -1.502234     -5.705440      2.369412
  H      -2.393914     -6.541334      1.068941
  C      -0.105517     -2.614404      3.593687
  N      -1.560922     -2.459299      3.797366
  C      -2.461459     -2.247647      2.586597
  C      -1.684737     -1.714688      1.385401
  C      -2.536859     -1.388249      0.176291
  C      -3.731045     -0.661596      0.289104
  C      -4.489314     -0.350350     -0.842766
  C      -4.065861     -0.759675     -2.109191
  C      -2.878152     -1.482676     -2.234842
  C      -2.123743     -1.793149     -1.099543
  C      -7.025224     -6.261112      6.792139
  N      -6.423665     -5.059794      6.185606
  C      -6.849216     -4.700961      4.811328
  C      -8.242139     -5.197089      4.428001
  C      -9.379402     -4.570975      5.213995
  C     -10.697775     -4.911866      4.863599
  C     -11.784946     -4.355121      5.535860
  C     -11.572720     -3.444121      6.577132
  C     -10.266857     -3.105157      6.940138
  C      -9.176618     -3.664087      6.265127
  C      -3.804866     -4.870635      8.462166
  N      -3.350407     -3.910359      7.456136
  C      -2.331545     -4.365317      6.540203
  C      -1.210110     -5.107844      7.272460
  C      -0.506247     -4.262764      8.314671
  C      -0.016941     -4.882861      9.471666
  C       0.683306     -4.157328     10.435385
  C       0.903947     -2.791030     10.256309
  C       0.419144     -2.161567      9.108471
  C      -0.279544     -2.890319      8.146336
  H       0.181270     -3.389127      2.856648
  H       0.330837     -2.885121      4.568981
  H       0.349118     -1.660652      3.289659
  H      -1.860621     -3.416610      4.011122
  H      -3.194864     -1.497228      2.916710
  H      -0.891935     -2.415256      1.090159
  H      -1.166033     -0.805851      1.737244
  H      -4.074830     -0.327622      1.269797
  H      -5.414159      0.218856     -0.736061
  H      -4.656826     -0.512993     -2.993624
  H      -2.535586     -1.804712     -3.219104
  H      -1.192905     -2.357176     -1.204993
  H      -6.618393     -6.364930      7.809845
  H      -8.113483     -6.138510      6.885802
  H      -6.825932     -7.202673      6.246686
  H      -5.411653     -5.238061      6.123344
  H      -6.880762     -3.601248      4.746455
  H      -8.389930     -4.944264      3.363485
  H      -8.311570     -6.294975      4.496913
  H     -10.873330     -5.619302      4.047479
  H     -12.801896     -4.631804      5.245899
  H     -12.422203     -3.007012      7.104386
  H     -10.090688     -2.403808      7.759080
  H      -8.159635     -3.423120      6.590400
  H      -3.029517     -5.021411      9.223309
  H      -4.094734     -5.857731      8.053408
  H      -4.688030     -4.444143      8.955831
  H      -4.168001     -3.623649      6.922175
  H      -1.890099     -3.468195      6.082913
  H      -0.457751     -5.439327      6.541600
  H      -1.598402     -6.016613      7.753969
  H      -0.190918     -5.951448      9.620481
  H       1.053133     -4.660793     11.329551
  H       1.447187     -2.219336     11.008484
  H       0.582317     -1.093016      8.961975
  H      -0.653462     -2.371386      7.262264
  N      -4.452511     -2.832765      4.842591
  H      -4.722690     -1.977013      5.339978
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5661740-0Hfx/orca E -5812.389720407675
  N      -3.224452     -3.454974      2.422081
  C      -2.842135     -4.391066      1.347788
  C      -2.471985     -5.747458      1.899444
  N      -3.470322     -6.157183      2.911243
  C      -4.748166     -6.614242      2.315445
  C      -5.883195     -6.381294      3.289639
  N      -5.786499     -5.028555      3.855373
  Mo     -4.013650     -4.247463      4.073334
  N      -2.899328     -5.158555      5.390429
  C      -2.138980     -6.344856      4.951665
  C      -2.927369     -7.107997      3.905453
  H      -1.946591     -7.013104      5.801402
  H      -1.153206     -6.044555      4.554115
  H      -3.781102     -7.612195      4.377295
  H      -2.307453     -7.879220      3.417921
  H      -6.830968     -6.492002      2.741792
  H      -5.887324     -7.140007      4.091716
  H      -4.919397     -6.026207      1.405603
  H      -4.688420     -7.676267      2.024709
  H      -2.009101     -3.998148      0.756845
  H      -3.685132     -4.486815      0.643136
  H      -1.496722     -5.692014      2.401631
  H      -2.403331     -6.503964      1.098279
  C      -0.001316     -2.473396      3.572483
  N      -1.455866     -2.368660      3.798058
  C      -2.402049     -2.218938      2.613432
  C      -1.687807     -1.711787      1.357863
  C      -2.588012     -1.439392      0.169512
  C      -3.788154     -0.727920      0.299297
  C      -4.591036     -0.469680     -0.816204
  C      -4.206597     -0.918252     -2.082088
  C      -3.013305     -1.626457     -2.224363
  C      -2.214491     -1.883651     -1.105747
  C      -7.167230     -6.338931      6.743798
  N      -6.511002     -5.119103      6.233390
  C      -6.848721     -4.687727      4.855228
  C      -8.229600     -5.159711      4.392838
  C      -9.390256     -4.555376      5.160242
  C     -10.698234     -4.859878      4.741709
  C     -11.801887     -4.315585      5.396331
  C     -11.616802     -3.454264      6.486871
  C     -10.321594     -3.152423      6.917698
  C      -9.214682     -3.699051      6.261059
  C      -3.785617     -4.868374      8.440489
  N      -3.296674     -3.901847      7.474078
  C      -2.288031     -4.354040      6.563210
  C      -1.170472     -5.121980      7.281534
  C      -0.456196     -4.295275      8.327434
  C       0.021489     -4.925407      9.482125
  C       0.728761     -4.212501     10.447465
  C       0.968824     -2.849719     10.270906
  C       0.497074     -2.210356      9.123601
  C      -0.209334     -2.926146      8.160128
  H       0.300496     -3.271373      2.866529
  H       0.456917     -2.683224      4.558311
  H       0.414875     -1.518381      3.217891
  H      -1.693194     -3.326962      4.081855
  H      -3.140090     -1.473152      2.938382
  H      -0.895304     -2.407613      1.056464
  H      -1.170109     -0.782457      1.658410
  H      -4.100795     -0.364374      1.280070
  H      -5.519789      0.088353     -0.697081
  H      -4.832099     -0.713562     -2.953239
  H      -2.700837     -1.978764     -3.208186
  H      -1.279510     -2.436631     -1.224005
  H      -6.838504     -6.485451      7.788607
  H      -8.262080     -6.213154      6.759752
  H      -6.931336     -7.258660      6.175116
  H      -5.497986     -5.306097      6.271277
  H      -6.873345     -3.586129      4.835059
  H      -8.331102     -4.858624      3.334370
  H      -8.308750     -6.259535      4.409326
  H     -10.852049     -5.527124      3.886778
  H     -12.810383     -4.562375      5.054048
  H     -12.479406     -3.026844      6.999542
  H     -10.167500     -2.490419      7.774794
  H      -8.206196     -3.490948      6.636526
  H      -3.020951     -5.064394      9.196441
  H      -4.101446     -5.828407      8.001644
  H      -4.660287     -4.433118      8.941318
  H      -4.091140     -3.566380      6.959182
  H      -1.836545     -3.458644      6.113659
  H      -0.422502     -5.454014      6.547890
  H      -1.570017     -6.031149      7.752016
  H      -0.168405     -5.991302      9.628913
  H       1.088316     -4.723220     11.340806
  H       1.517430     -2.288368     11.024415
  H       0.676572     -1.144837      8.978958
  H      -0.572461     -2.401832      7.273709
  N      -4.395389     -2.765912      4.900067
  H      -4.634761     -1.890808      5.374730
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5661740-0Hfx/orca E -5812.394057152686
  N      -3.199962     -3.466548      2.425277
  C      -2.826280     -4.399594      1.346607
  C      -2.456027     -5.757279      1.902961
  N      -3.457240     -6.158685      2.915977
  C      -4.733161     -6.623414      2.320730
  C      -5.866208     -6.397536      3.300761
  N      -5.773253     -5.043416      3.869093
  Mo     -4.003633     -4.239550      4.078302
  N      -2.868110     -5.147633      5.386149
  C      -2.116852     -6.340595      4.952123
  C      -2.914765     -7.106424      3.914353
  H      -1.925779     -7.005970      5.806480
  H      -1.130730     -6.049024      4.548565
  H      -3.767793     -7.605501      4.394320
  H      -2.299749     -7.882125      3.428102
  H      -6.816951     -6.513966      2.757662
  H      -5.861007     -7.157777      4.102894
  H      -4.910477     -6.036780      1.409499
  H      -4.668095     -7.686209      2.031061
  H      -1.993082     -4.010032      0.752981
  H      -3.672625     -4.490740      0.644481
  H      -1.480037     -5.699367      2.406382
  H      -2.386311     -6.518721      1.105512
  C       0.015476     -2.407198      3.534793
  N      -1.442193     -2.341220      3.773766
  C      -2.397459     -2.210951      2.602469
  C      -1.707205     -1.694203      1.340443
  C      -2.623122     -1.441288      0.161567
  C      -3.836196     -0.751501      0.298894
  C      -4.652225     -0.507568     -0.808809
  C      -4.269463     -0.950365     -2.074379
  C      -3.063770     -1.638225     -2.224013
  C      -2.251549     -1.880910     -1.113233
  C      -7.152867     -6.369843      6.739302
  N      -6.504632     -5.148657      6.235655
  C      -6.838095     -4.699421      4.867455
  C      -8.224259     -5.147425      4.402389
  C      -9.384939     -4.526208      5.157300
  C     -10.689055     -4.824873      4.737031
  C     -11.794818     -4.267720      5.377478
  C     -11.615782     -3.395676      6.452495
  C     -10.325121     -3.096954      6.882934
  C      -9.216016     -3.659300      6.243153
  C      -3.817206     -4.944132      8.418445
  N      -3.275648     -3.914897      7.502037
  C      -2.265850     -4.354038      6.576215
  C      -1.155696     -5.131946      7.293311
  C      -0.446827     -4.308573      8.348376
  C       0.001562     -4.936749      9.518743
  C       0.698019     -4.223952     10.495678
  C       0.957083     -2.864682     10.312480
  C       0.516724     -2.230434      9.146868
  C      -0.179114     -2.947425      8.174281
  H       0.334280     -3.199472      2.831177
  H       0.482670     -2.603655      4.515403
  H       0.406125     -1.442617      3.175802
  H      -1.655917     -3.297340      4.080949
  H      -3.147730     -1.472450      2.924299
  H      -0.899283     -2.373380      1.035024
  H      -1.207275     -0.754549      1.633320
  H      -4.146883     -0.391931      1.279905
  H      -5.590765      0.034938     -0.684107
  H      -4.905754     -0.756948     -2.939759
  H      -2.752787     -1.986158     -3.208086
  H      -1.306798     -2.417564     -1.236795
  H      -6.821507     -6.515338      7.774981
  H      -8.240355     -6.247368      6.760539
  H      -6.915726     -7.288323      6.170515
  H      -5.499498     -5.324178      6.291081
  H      -6.850167     -3.597679      4.857279
  H      -8.318396     -4.849199      3.345044
  H      -8.314142     -6.243812      4.422614
  H     -10.838456     -5.500384      3.893280
  H     -12.799756     -4.512818      5.034908
  H     -12.479860     -2.956568      6.953068
  H     -10.175381     -2.425152      7.726749
  H      -8.212740     -3.451974      6.617578
  H      -3.065766     -5.222636      9.194775
  H      -4.168144     -5.885949      7.906507
  H      -4.684560     -4.504046      8.930340
  H      -4.067198     -3.483396      6.969859
  H      -1.807061     -3.452525      6.140823
  H      -0.404381     -5.459989      6.560201
  H      -1.562579     -6.044322      7.755636
  H      -0.205458     -5.999763      9.670311
  H       1.033001     -4.732016     11.402909
  H       1.497169     -2.302129     11.075154
  H       0.713348     -1.167796      8.995459
  H      -0.513051     -2.428284      7.271005
  N      -4.385611     -2.748831      4.897335
  H      -4.618550     -1.861033      5.354583
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5661740-0Hfx/orca E -5812.399511932151
  N      -3.155235     -3.495168      2.452769
  C      -2.795201     -4.416423      1.361667
  C      -2.437869     -5.782003      1.913751
  N      -3.449600     -6.172652      2.921642
  C      -4.722500     -6.634410      2.317172
  C      -5.856640     -6.415311      3.298560
  N      -5.760869     -5.066336      3.882201
  Mo     -3.994236     -4.245905      4.095405
  N      -2.837929     -5.160802      5.384832
  C      -2.100724     -6.361966      4.953795
  C      -2.914225     -7.123927      3.923001
  H      -1.911359     -7.026418      5.810807
  H      -1.114384     -6.082626      4.541876
  H      -3.768514     -7.615242      4.409754
  H      -2.307518     -7.905247      3.435526
  H      -6.808245     -6.526813      2.755707
  H      -5.850770     -7.182849      4.094042
  H      -4.897449     -6.042464      1.408064
  H      -4.656752     -7.695897      2.021149
  H      -1.956533     -4.032409      0.771741
  H      -3.642560     -4.489045      0.658707
  H      -1.463362     -5.730894      2.422262
  H      -2.368424     -6.544168      1.116396
  C       0.047001     -2.354279      3.498428
  N      -1.408233     -2.338407      3.763958
  C      -2.373053     -2.223889      2.618468
  C      -1.717315     -1.693471      1.348921
  C      -2.659149     -1.454411      0.195653
  C      -3.877002     -0.781024      0.361568
  C      -4.717864     -0.547556     -0.723482
  C      -4.357559     -0.987641     -1.995021
  C      -3.147481     -1.660173     -2.172827
  C      -2.309086     -1.890511     -1.084620
  C      -7.198722     -6.440668      6.695432
  N      -6.532805     -5.218847      6.225805
  C      -6.835773     -4.722148      4.873258
  C      -8.227613     -5.116137      4.377574
  C      -9.388098     -4.484336      5.124554
  C     -10.690238     -4.736940      4.663445
  C     -11.798288     -4.169889      5.290904
  C     -11.623170     -3.333162      6.394321
  C     -10.334775     -3.079360      6.865243
  C      -9.223936     -3.651738      6.238103
  C      -3.793537     -4.962358      8.431449
  N      -3.270588     -3.944194      7.513064
  C      -2.251568     -4.362620      6.580516
  C      -1.130301     -5.116849      7.290690
  C      -0.428020     -4.286995      8.344211
  C       0.004516     -4.908714      9.523322
  C       0.695715     -4.193571     10.503811
  C       0.967006     -2.838052     10.313910
  C       0.546031     -2.210575      9.137581
  C      -0.145449     -2.930139      8.161743
  H       0.384258     -3.134700      2.793746
  H       0.528545     -2.535224      4.467975
  H       0.401563     -1.380416      3.134787
  H      -1.589273     -3.284721      4.100947
  H      -3.133667     -1.494590      2.942515
  H      -0.898017     -2.352984      1.026721
  H      -1.232833     -0.747494      1.632176
  H      -4.169544     -0.423346      1.347973
  H      -5.659306     -0.016028     -0.577190
  H      -5.014534     -0.803548     -2.843221
  H      -2.854347     -2.006413     -3.162520
  H      -1.361163     -2.415277     -1.229425
  H      -6.887458     -6.603432      7.729723
  H      -8.280979     -6.308433      6.700457
  H      -6.960160     -7.353679      6.119776
  H      -5.536602     -5.388526      6.320485
  H      -6.821810     -3.620898      4.894155
  H      -8.296057     -4.788696      3.327890
  H      -8.345287     -6.209071      4.369040
  H     -10.836443     -5.384904      3.796716
  H     -12.801665     -4.379987      4.915560
  H     -12.488493     -2.886073      6.885483
  H     -10.187666     -2.434720      7.731887
  H      -8.224467     -3.479646      6.644504
  H      -3.052905     -5.202392      9.192759
  H      -4.100976     -5.900650      7.942947
  H      -4.673242     -4.552748      8.941116
  H      -4.049306     -3.516419      6.994554
  H      -1.812177     -3.458919      6.139737
  H      -0.377362     -5.436549      6.554145
  H      -1.524768     -6.031076      7.752890
  H      -0.212119     -5.968465      9.680136
  H       1.016677     -4.697104     11.418416
  H       1.503248     -2.273292     11.079467
  H       0.755258     -1.151048      8.979529
  H      -0.458170     -2.417503      7.246924
  N      -4.371104     -2.748008      4.907226
  H      -4.590703     -1.845242      5.342253
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5661740-0Hfx/orca E -5812.403377868026
  N      -3.098717     -3.492128      2.505413
  C      -2.747958     -4.396225      1.400574
  C      -2.408176     -5.770304      1.939642
  N      -3.431943     -6.154061      2.936727
  C      -4.699723     -6.605187      2.317163
  C      -5.837345     -6.395148      3.294922
  N      -5.735485     -5.058649      3.900669
  Mo     -3.974540     -4.226387      4.129614
  N      -2.803520     -5.154213      5.396057
  C      -2.084162     -6.363507      4.965592
  C      -2.909841     -7.114365      3.936639
  H      -1.901024     -7.029219      5.821780
  H      -1.095643     -6.098348      4.549614
  H      -3.768132     -7.596183      4.424157
  H      -2.312550     -7.901585      3.446467
  H      -6.787567     -6.492741      2.748582
  H      -5.838275     -7.173608      4.077988
  H      -4.866450     -6.001378      1.415759
  H      -4.634861     -7.662446      2.007497
  H      -1.901405     -4.013901      0.819927
  H      -3.593414     -4.447980      0.694445
  H      -1.438230     -5.730567      2.455094
  H      -2.339020     -6.527362      1.138558
  C       0.089540     -2.267983      3.490513
  N      -1.359691     -2.304576      3.779597
  C      -2.339343     -2.207424      2.658711
  C      -1.728053     -1.670483      1.367386
  C      -2.715806     -1.480835      0.237276
  C      -3.944013     -0.832396      0.427744
  C      -4.839596     -0.664287     -0.640034
  C      -4.524624     -1.146924     -1.917990
  C      -3.302667     -1.791105     -2.119946
  C      -2.408036     -1.953344     -1.049466
  C      -7.294454     -6.495620      6.622995
  N      -6.584230     -5.273974      6.212857
  C      -6.828341     -4.721402      4.875171
  C      -8.214796     -5.062886      4.321976
  C      -9.381917     -4.433216      5.058970
  C     -10.676879     -4.634315      4.543167
  C     -11.790734     -4.068995      5.161282
  C     -11.628342     -3.286238      6.311855
  C     -10.346799     -3.083177      6.836406
  C      -9.230677     -3.653028      6.217070
  C      -3.779388     -4.993416      8.421620
  N      -3.239494     -3.960973      7.537058
  C      -2.224438     -4.365347      6.600690
  C      -1.092940     -5.119455      7.297867
  C      -0.385585     -4.293556      8.351404
  C       0.039487     -4.913222      9.532677
  C       0.735894     -4.199179     10.508976
  C       1.019162     -2.847248     10.313619
  C       0.605300     -2.222230      9.135999
  C      -0.090478     -2.940440      8.164373
  H       0.446204     -3.037928      2.784250
  H       0.593973     -2.426834      4.453338
  H       0.400486     -1.282992      3.117215
  H      -1.507580     -3.244744      4.145749
  H      -3.111423     -1.491753      2.985128
  H      -0.900687     -2.311727      1.030012
  H      -1.259811     -0.703808      1.622149
  H      -4.204704     -0.445397      1.418728
  H      -5.789584     -0.153169     -0.475637
  H      -5.227011     -1.017151     -2.752539
  H      -3.044663     -2.170629     -3.114809
  H      -1.453890     -2.460503     -1.213107
  H      -7.032232     -6.695121      7.673022
  H      -8.381417     -6.340583      6.582102
  H      -7.049128     -7.398500      6.032780
  H      -5.586672     -5.444225      6.360564
  H      -6.788002     -3.622429      4.937974
  H      -8.240592     -4.695014      3.281344
  H      -8.360264     -6.153103      4.269151
  H     -10.812392     -5.240849      3.640382
  H     -12.788511     -4.238993      4.743473
  H     -12.497995     -2.841503      6.797182
  H     -10.209519     -2.480483      7.740134
  H      -8.238167     -3.521442      6.664362
  H      -3.039745     -5.271389      9.181048
  H      -4.101338     -5.916497      7.901363
  H      -4.654331     -4.580653      8.939970
  H      -3.993355     -3.508163      7.033361
  H      -1.797167     -3.454863      6.163200
  H      -0.345949     -5.430489      6.551372
  H      -1.478664     -6.039507      7.755539
  H      -0.185536     -5.969949      9.693252
  H       1.052141     -4.700350     11.424070
  H       1.559147     -2.283843     11.075230
  H       0.824229     -1.166099      8.973195
  H      -0.395220     -2.430371      7.247453
  N      -4.344464     -2.733169      4.944083
  H      -4.549555     -1.822867      5.364277
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5661740-0Hfx/orca E -5812.406975335425
  N      -3.045173     -3.545163      2.517190
  C      -2.694011     -4.452780      1.417874
  C      -2.374328     -5.831719      1.974326
  N      -3.417346     -6.194070      2.965335
  C      -4.675364     -6.657090      2.330466
  C      -5.826887     -6.439394      3.291929
  N      -5.724483     -5.101376      3.889766
  Mo     -3.963384     -4.247475      4.123794
  N      -2.787904     -5.155397      5.420965
  C      -2.086031     -6.380798      5.014984
  C      -2.914657     -7.140992      3.992159
  H      -1.916851     -7.039007      5.881831
  H      -1.090609     -6.139937      4.600084
  H      -3.781180     -7.602622      4.483598
  H      -2.321988     -7.943824      3.522271
  H      -6.772849     -6.540513      2.738282
  H      -5.836570     -7.210868      4.081425
  H      -4.830492     -6.059599      1.422519
  H      -4.602501     -7.716401      2.031572
  H      -1.832961     -4.080929      0.848993
  H      -3.532544     -4.498321      0.702721
  H      -1.411727     -5.790656      2.502454
  H      -2.299547     -6.599248      1.184673
  C       0.114308     -2.265314      3.437038
  N      -1.322006     -2.341083      3.758282
  C      -2.312400     -2.246996      2.662438
  C      -1.740424     -1.681420      1.362045
  C      -2.769924     -1.483384      0.277489
  C      -3.995432     -0.855326      0.533321
  C      -4.918491     -0.653642     -0.487883
  C      -4.634149     -1.080499     -1.785002
  C      -3.418525     -1.708007     -2.052979
  C      -2.497925     -1.907103     -1.029306
  C      -7.351061     -6.535689      6.554416
  N      -6.622106     -5.321731      6.165099
  C      -6.831421     -4.746707      4.840498
  C      -8.211698     -5.053067      4.262667
  C      -9.371470     -4.407305      4.994285
  C     -10.662078     -4.589869      4.476823
  C     -11.770989     -4.015631      5.094739
  C     -11.607138     -3.239359      6.246175
  C     -10.329331     -3.051936      6.769322
  C      -9.218608     -3.633297      6.151428
  C      -3.785019     -4.960938      8.428517
  N      -3.231092     -3.942414      7.549070
  C      -2.219107     -4.361343      6.616184
  C      -1.082020     -5.108908      7.315802
  C      -0.362539     -4.275172      8.355530
  C       0.038761     -4.874534      9.555347
  C       0.745075     -4.152298     10.517695
  C       1.062358     -2.812733     10.291292
  C       0.672812     -2.208745      9.096106
  C      -0.032185     -2.935120      8.138490
  H       0.479734     -3.024623      2.721977
  H       0.655200     -2.404182      4.386694
  H       0.377140     -1.269974      3.053227
  H      -1.464190     -3.269493      4.154647
  H      -3.089093     -1.540454      2.996609
  H      -0.912001     -2.296020      0.983035
  H      -1.283895     -0.710313      1.618274
  H      -4.229399     -0.504726      1.539329
  H      -5.862917     -0.154718     -0.271984
  H      -5.353751     -0.917553     -2.581779
  H      -3.183535     -2.041061     -3.062853
  H      -1.544856     -2.394661     -1.244033
  H      -7.108016     -6.753590      7.610330
  H      -8.440378     -6.360886      6.497759
  H      -7.110922     -7.438790      5.959855
  H      -5.618453     -5.473262      6.330200
  H      -6.766954     -3.650534      4.924084
  H      -8.213385     -4.682218      3.223879
  H      -8.379263     -6.139340      4.203804
  H     -10.798062     -5.192918      3.574702
  H     -12.765330     -4.174477      4.677517
  H     -12.472668     -2.787205      6.731902
  H     -10.189661     -2.453040      7.671895
  H      -8.231331     -3.511028      6.597642
  H      -3.047920     -5.245407      9.197695
  H      -4.110037     -5.887827      7.908257
  H      -4.661537     -4.533493      8.933702
  H      -3.970517     -3.480809      7.043852
  H      -1.801098     -3.449883      6.169934
  H      -0.344427     -5.430153      6.564839
  H      -1.466117     -6.024531      7.786276
  H      -0.212022     -5.921186      9.739676
  H       1.043483     -4.636857     11.446426
  H       1.610009     -2.243262     11.041288
  H       0.919013     -1.163254      8.907973
  H      -0.313873     -2.442502      7.206830
  N      -4.347306     -2.756274      4.932448
  H      -4.551768     -1.841598      5.343016
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5661740-0Hfx/orca E -5812.410169706398
  N      -3.005128     -3.559739      2.544017
  C      -2.659006     -4.460823      1.439228
  C      -2.350895     -5.841547      1.994258
  N      -3.399647     -6.195714      2.980307
  C      -4.652844     -6.658662      2.338638
  C      -5.806524     -6.446253      3.298422
  N      -5.699530     -5.114658      3.904957
  Mo     -3.945024     -4.245105      4.137211
  N      -2.755657     -5.146540      5.425458
  C      -2.068797     -6.380895      5.028060
  C      -2.905809     -7.139854      4.012213
  H      -1.905900     -7.034524      5.898467
  H      -1.070921     -6.154378      4.609931
  H      -3.776426     -7.588289      4.508682
  H      -2.321669     -7.952075      3.547055
  H      -6.753052     -6.541687      2.744283
  H      -5.817873     -7.223459      4.083093
  H      -4.805631     -6.055791      1.433516
  H      -4.576268     -7.716519      2.034893
  H      -1.792108     -4.092688      0.876806
  H      -3.495910     -4.497513      0.721308
  H      -1.390903     -5.804278      2.526953
  H      -2.277089     -6.609182      1.205210
  C       0.140300     -2.200648      3.413000
  N      -1.286900     -2.322650      3.749921
  C      -2.301991     -2.243664      2.674786
  C      -1.775089     -1.659762      1.359911
  C      -2.839075     -1.496344      0.297669
  C      -4.080936     -0.907019      0.579667
  C      -5.042939     -0.747252     -0.419488
  C      -4.781065     -1.174664     -1.720390
  C      -3.547981     -1.760377     -2.014729
  C      -2.589096     -1.919040     -1.012812
  C      -7.365489     -6.588291      6.507021
  N      -6.632311     -5.372498      6.154752
  C      -6.812873     -4.757111      4.846386
  C      -8.188597     -5.015642      4.232249
  C      -9.350452     -4.355420      4.948564
  C     -10.633471     -4.488998      4.391395
  C     -11.744153     -3.895570      4.990158
  C     -11.589756     -3.149004      6.162120
  C     -10.319664     -3.010693      6.725265
  C      -9.207105     -3.610794      6.125815
  C      -3.771072     -5.012999      8.421200
  N      -3.205452     -3.967975      7.572340
  C      -2.193922     -4.364081      6.630354
  C      -1.049378     -5.115433      7.318928
  C      -0.338440     -4.284545      8.365994
  C       0.035299     -4.880289      9.579505
  C       0.730105     -4.156165     10.551472
  C       1.062786     -2.819684     10.319995
  C       0.700505     -2.221679      9.109576
  C       0.006893     -2.951548      8.144103
  H       0.521767     -2.949390      2.693146
  H       0.700850     -2.319265      4.355344
  H       0.362634     -1.197529      3.024873
  H      -1.404855     -3.247511      4.171181
  H      -3.090744     -1.555075      3.018183
  H      -0.934302     -2.246193      0.962691
  H      -1.346978     -0.673307      1.607829
  H      -4.300130     -0.557682      1.588114
  H      -6.001307     -0.280712     -0.182721
  H      -5.532525     -1.045959     -2.500596
  H      -3.330485     -2.093335     -3.028045
  H      -1.624075     -2.376038     -1.248857
  H      -7.128866     -6.829398      7.551114
  H      -8.445603     -6.410079      6.452117
  H      -7.127644     -7.478507      5.894020
  H      -5.638967     -5.512351      6.342743
  H      -6.721697     -3.665115      4.958690
  H      -8.155631     -4.625147      3.201164
  H      -8.382914     -6.096217      4.146681
  H     -10.761884     -5.067586      3.472723
  H     -12.732630     -4.015492      4.540740
  H     -12.456613     -2.681711      6.632933
  H     -10.187219     -2.435187      7.643021
  H      -8.226885     -3.524700      6.601277
  H      -3.048683     -5.308976      9.192691
  H      -4.079589     -5.928849      7.876806
  H      -4.654167     -4.606462      8.928213
  H      -3.942795     -3.451329      7.074835
  H      -1.783562     -3.437658      6.199530
  H      -0.312884     -5.423192      6.560623
  H      -1.425924     -6.040568      7.782379
  H      -0.229111     -5.924979      9.766606
  H       1.007209     -4.636952     11.492297
  H       1.601658     -2.247531     11.077756
  H       0.959978     -1.178680      8.917008
  H      -0.252081     -2.464617      7.199434
  N      -4.329010     -2.750668      4.946430
  H      -4.523715     -1.825895      5.342397
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5661740-0Hfx/orca E -5812.412642405853
  N      -2.957913     -3.575726      2.578962
  C      -2.618482     -4.466756      1.464976
  C      -2.331114     -5.852309      2.011202
  N      -3.387093     -6.198720      2.990509
  C      -4.636662     -6.651632      2.338937
  C      -5.791924     -6.441132      3.295449
  N      -5.674240     -5.119144      3.916755
  Mo     -3.923655     -4.248275      4.152603
  N      -2.729123     -5.148182      5.428777
  C      -2.058491     -6.392214      5.036761
  C      -2.905675     -7.144148      4.025238
  H      -1.904181     -7.043653      5.908595
  H      -1.057523     -6.181278      4.617485
  H      -3.782672     -7.576295      4.525143
  H      -2.333887     -7.967454      3.563374
  H      -6.737447     -6.522420      2.738032
  H      -5.811998     -7.227228      4.070998
  H      -4.782439     -6.038238      1.439936
  H      -4.561242     -7.706649      2.024921
  H      -1.742378     -4.103549      0.914073
  H      -3.450816     -4.486250      0.741812
  H      -1.373770     -5.828044      2.548278
  H      -2.263060     -6.615694      1.218070
  C       0.184560     -2.176311      3.376749
  N      -1.226926     -2.328013      3.741866
  C      -2.271812     -2.253819      2.697474
  C      -1.790540     -1.663613      1.366025
  C      -2.889054     -1.517497      0.339130
  C      -4.119411     -0.927238      0.659738
  C      -5.114230     -0.786345     -0.307512
  C      -4.898622     -1.236257     -1.615069
  C      -3.677660     -1.822751     -1.947898
  C      -2.684664     -1.960146     -0.977204
  C      -7.414245     -6.638020      6.437231
  N      -6.659617     -5.423565      6.138378
  C      -6.796918     -4.760357      4.848410
  C      -8.164446     -4.970317      4.196941
  C      -9.327458     -4.303927      4.905137
  C     -10.601484     -4.408447      4.328009
  C     -11.711554     -3.813282      4.924755
  C     -11.566057     -3.092808      6.113528
  C     -10.305346     -2.981842      6.695372
  C      -9.193312     -3.584804      6.098679
  C      -3.776527     -5.104297      8.394754
  N      -3.200789     -4.019896      7.591445
  C      -2.180621     -4.372232      6.643235
  C      -1.017599     -5.101749      7.318818
  C      -0.324827     -4.260147      8.363251
  C       0.025183     -4.835281      9.590646
  C       0.703326     -4.098280     10.560815
  C       1.043189     -2.768919     10.314974
  C       0.705546     -2.189370      9.090806
  C       0.028849     -2.931581      8.125312
  H       0.564890     -2.913464      2.646338
  H       0.766363     -2.284430      4.303208
  H       0.376744     -1.172107      2.985898
  H      -1.325070     -3.241566      4.185566
  H      -3.059699     -1.578748      3.062187
  H      -0.957967     -2.240664      0.942308
  H      -1.368681     -0.673288      1.600389
  H      -4.304066     -0.559840      1.673183
  H      -6.062174     -0.317837     -0.040845
  H      -5.676616     -1.123801     -2.370829
  H      -3.495994     -2.173949     -2.967554
  H      -1.729651     -2.418847     -1.243775
  H      -7.201846     -6.915477      7.476156
  H      -8.489127     -6.444177      6.367902
  H      -7.178747     -7.511782      5.800541
  H      -5.675533     -5.561622      6.357502
  H      -6.679097     -3.675621      4.997094
  H      -8.098339     -4.558594      3.176323
  H      -8.381983     -6.044058      4.081728
  H     -10.722932     -4.967715      3.397391
  H     -12.693066     -3.911866      4.461173
  H     -12.432683     -2.624802      6.582799
  H     -10.180216     -2.426470      7.625633
  H      -8.221380     -3.519674      6.587062
  H      -3.068437     -5.425997      9.171306
  H      -4.069749     -6.003267      7.807049
  H      -4.668767     -4.725826      8.905650
  H      -3.922794     -3.481266      7.109319
  H      -1.794443     -3.428234      6.228387
  H      -0.280072     -5.389074      6.553059
  H      -1.369209     -6.033935      7.780743
  H      -0.243470     -5.874128      9.789559
  H       0.963048     -4.563580     11.512359
  H       1.569461     -2.187561     11.071995
  H       0.971777     -1.152303      8.887162
  H      -0.210132     -2.459823      7.168714
  N      -4.297204     -2.750032      4.964467
  H      -4.477597     -1.818326      5.351236
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5661740-0Hfx/orca E -5812.414651434949
  N      -2.916216     -3.598429      2.617511
  C      -2.571021     -4.481404      1.498662
  C      -2.299039     -5.872365      2.040413
  N      -3.365685     -6.215672      3.009449
  C      -4.607652     -6.666197      2.343559
  C      -5.770331     -6.461303      3.291693
  N      -5.649070     -5.146693      3.926248
  Mo     -3.906283     -4.266698      4.168099
  N      -2.706449     -5.152842      5.441199
  C      -2.048811     -6.407693      5.061974
  C      -2.899154     -7.158724      4.052843
  H      -1.903167     -7.053382      5.940223
  H      -1.043827     -6.211359      4.644650
  H      -3.783972     -7.574499      4.553228
  H      -2.336123     -7.993295      3.600742
  H      -6.711770     -6.533069      2.726621
  H      -5.799412     -7.255260      4.058954
  H      -4.745952     -6.043840      1.449365
  H      -4.526523     -7.718544      2.021299
  H      -1.684203     -4.118336      0.964261
  H      -3.394696     -4.489832      0.765790
  H      -1.345946     -5.856833      2.585939
  H      -2.230309     -6.632514      1.244063
  C       0.218739     -2.145414      3.338206
  N      -1.176300     -2.334411      3.738229
  C      -2.256262     -2.265957      2.729984
  C      -1.825587     -1.653052      1.392869
  C      -2.960552     -1.534505      0.401314
  C      -4.206663     -0.996423      0.762186
  C      -5.241611     -0.890558     -0.171183
  C      -5.047713     -1.315608     -1.484952
  C      -3.809274     -1.845035     -1.858242
  C      -2.778765     -1.953405     -0.920395
  C      -7.480058     -6.694993      6.356829
  N      -6.699176     -5.485951      6.113875
  C      -6.785363     -4.781026      4.841675
  C      -8.141543     -4.930559      4.149992
  C      -9.304213     -4.246979      4.843724
  C     -10.566829     -4.290376      4.224009
  C     -11.674843     -3.673635      4.803990
  C     -11.539788     -2.995525      6.020699
  C     -10.290867     -2.947262      6.646811
  C      -9.180522     -3.568297      6.064038
  C      -3.763452     -5.143265      8.379889
  N      -3.184040     -4.047840      7.607543
  C      -2.164284     -4.377275      6.652475
  C      -0.977998     -5.086211      7.310243
  C      -0.289331     -4.238015      8.349705
  C       0.036720     -4.799510      9.589682
  C       0.706053     -4.055186     10.560246
  C       1.059968     -2.731689     10.301720
  C       0.744616     -2.165541      9.064987
  C       0.077147     -2.916221      8.099844
  H       0.597431     -2.868087      2.592911
  H       0.830639     -2.241212      4.244234
  H       0.373128     -1.134711      2.944510
  H      -1.253646     -3.239587      4.202193
  H      -3.046642     -1.611607      3.124478
  H      -0.989678     -2.204149      0.940780
  H      -1.428208     -0.653052      1.626575
  H      -4.377031     -0.648542      1.780674
  H      -6.203376     -0.466719      0.127831
  H      -5.856517     -1.228704     -2.214680
  H      -3.643022     -2.173900     -2.883043
  H      -1.811604     -2.368944     -1.219144
  H      -7.302759     -7.009696      7.395785
  H      -8.553346     -6.478757      6.262295
  H      -7.242923     -7.553651      5.698905
  H      -5.719519     -5.622285      6.366580
  H      -6.637645     -3.706349      5.026427
  H      -8.032251     -4.498010      3.141492
  H      -8.391814     -5.992958      4.002481
  H     -10.679742     -4.816295      3.271249
  H     -12.647574     -3.721855      4.305374
  H     -12.405094     -2.512404      6.477797
  H     -10.174690     -2.426086      7.600169
  H      -8.218102     -3.550279      6.585048
  H      -3.055592     -5.485730      9.152031
  H      -4.058317     -6.027324      7.770232
  H      -4.657186     -4.769730      8.896971
  H      -3.901747     -3.494046      7.149419
  H      -1.802395     -3.424589      6.243784
  H      -0.246621     -5.358967      6.533802
  H      -1.305773     -6.024522      7.773051
  H      -0.243307     -5.834324      9.797495
  H       0.948450     -4.510011     11.521585
  H       1.579767     -2.144298     11.058826
  H       1.022227     -1.132781      8.851928
  H      -0.144968     -2.455221      7.133686
  N      -4.280987     -2.772322      4.984400
  H      -4.455473     -1.839641      5.368158
