141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661803-Mc4V/orca E -6292.435098083194
  N      -3.169582     -3.574849      2.207176
  C      -3.123799     -4.546821      1.144731
  C      -2.567440     -5.853908      1.711988
  N      -3.347672     -6.219032      2.890651
  C      -4.535464     -6.965873      2.513563
  C      -5.582915     -6.838646      3.617250
  N      -5.782773     -5.453379      3.991275
  Mo     -4.011120     -4.404663      3.865310
  N      -2.727455     -5.050085      5.302658
  C      -1.770274     -5.941040      4.702855
  C      -2.530424     -6.955470      3.849873
  H      -1.161114     -6.495055      5.418854
  H      -1.072508     -5.379065      4.059114
  H      -3.184367     -7.506322      4.527590
  H      -1.856829     -7.660864      3.339900
  H      -6.495795     -7.318374      3.240660
  H      -5.258203     -7.426201      4.495693
  H      -4.947653     -6.514485      1.607392
  H      -4.298602     -8.022821      2.309050
  H      -2.508460     -4.234733      0.298992
  H      -4.131367     -4.735071      0.732813
  H      -1.536446     -5.671730      2.024395
  H      -2.572440     -6.663314      0.966015
  C      -0.237404     -1.250543     -3.469064
  C      -0.961571     -1.005934     -2.151191
  C      -1.857450     -2.200239     -1.782809
  N      -2.624728     -2.098920     -0.558158
  C      -3.633015     -1.063029     -0.557826
  C      -4.553431     -1.308520      0.628622
  C      -3.778218     -1.224142      1.938627
  C      -2.615161     -2.251635      1.960418
  C      -1.649350     -1.967777      3.158984
  C      -1.228592     -0.500076      3.384098
  C       0.253179     -0.543043      3.760212
  C       0.783714     -1.703263      2.927065
  C      -0.316304     -2.749358      3.085905
  C      -1.819878     -2.035682      0.646591
  C     -10.577806     -0.258231      5.912704
  C     -10.284259     -1.754257      5.901808
  C      -8.822254     -2.031061      5.548726
  N      -8.572241     -3.435736      5.289287
  C      -8.725900     -4.254974      6.481469
  C      -8.075713     -5.624515      6.281621
  C      -8.108697     -5.994488      4.806477
  C      -7.181463     -5.050238      3.989488
  C      -7.718725     -4.986727      2.522007
  C      -9.143143     -4.415123      2.383805
  C      -9.108258     -3.547470      1.126780
  C      -7.708333     -2.943958      1.158133
  C      -6.831994     -4.110786      1.617348
  C      -7.279467     -3.668057      4.663461
  C      -1.426704     -9.923965      9.705475
  C      -1.994039     -8.564278      9.318235
  C      -2.266814     -8.481380      7.805779
  N      -2.908416     -7.275557      7.329564
  C      -4.322188     -7.156954      7.670115
  C      -4.662424     -5.768757      8.194098
  C      -4.210575     -4.719848      7.184008
  C      -2.723665     -4.873783      6.746626
  C      -1.927040     -3.574779      7.106335
  C      -2.169941     -2.960951      8.504381
  C      -0.831746     -2.339326      8.947465
  C       0.062386     -2.396533      7.708866
  C      -0.399293     -3.679019      7.027643
  C      -2.148362     -6.064526      7.552581
  H       0.396104     -0.402498     -3.720700
  H      -0.953207     -1.396559     -4.275642
  H       0.387710     -2.138898     -3.401665
  H      -1.573599     -0.105340     -2.235440
  H      -0.227333     -0.842857     -1.359302
  H      -2.574308     -2.366091     -2.594096
  H      -1.232444     -3.097170     -1.705337
  H      -3.193382     -0.050185     -0.481187
  H      -4.194338     -1.122834     -1.494467
  H      -5.366080     -0.578919      0.626090
  H      -4.975673     -2.306878      0.532603
  H      -3.405961     -0.206437      2.065892
  H      -4.454551     -1.465328      2.759020
  H      -2.195385     -2.354810      4.026462
  H      -1.334916      0.078332      2.465430
  H      -1.827667     -0.010258      4.152444
  H       0.761946      0.399010      3.554502
  H       0.369391     -0.773355      4.820283
  H       0.882804     -1.400108      1.883414
  H       1.752600     -2.063484      3.273427
  H      -0.163487     -3.272756      4.029278
  H      -0.309472     -3.497369      2.296483
  H      -1.023739     -2.774686      0.548251
  H      -1.340155     -1.045956      0.734796
  H      -9.942545      0.250146      6.635684
  H     -10.396202      0.175488      4.931521
  H     -11.615856     -0.077494      6.181529
  H     -10.515431     -2.172466      6.882535
  H     -10.918182     -2.251190      5.165412
  H      -8.173574     -1.643322      6.359809
  H      -8.582682     -1.478715      4.635062
  H      -9.797618     -4.379491      6.663009
  H      -8.286720     -3.756968      7.366769
  H      -7.036175     -5.608744      6.607321
  H      -8.604830     -6.371525      6.877003
  H      -7.816153     -7.036277      4.688075
  H      -9.130048     -5.889661      4.442605
  H      -7.713532     -6.013116      2.140503
  H      -9.892224     -5.203588      2.302806
  H      -9.379730     -3.804722      3.253300
  H      -9.221563     -4.168802      0.235400
  H      -9.894971     -2.792635      1.119730
  H      -7.675847     -2.125799      1.878980
  H      -7.402759     -2.552620      0.188139
  H      -5.927683     -3.795913      2.162075
  H      -6.518130     -4.682195      0.740956
  H      -6.472878     -3.620426      5.406830
  H      -7.116865     -2.895093      3.913625
  H      -2.128695    -10.716903      9.454799
  H      -1.228357     -9.965607     10.774589
  H      -0.495164    -10.112138      9.175256
  H      -2.923022     -8.387821      9.866060
  H      -1.285684     -7.782729      9.601597
  H      -1.315295     -8.581511      7.271227
  H      -2.900153     -9.323689      7.509786
  H      -4.614682     -7.915480      8.406385
  H      -4.907794     -7.336695      6.756629
  H      -4.190314     -5.608136      9.166576
  H      -5.741310     -5.697790      8.349301
  H      -4.788401     -4.845841      6.258027
  H      -4.402950     -3.730605      7.603087
  H      -2.230205     -2.841444      6.349306
  H      -2.490185     -3.719012      9.217859
  H      -2.948330     -2.197919      8.468147
  H      -0.956276     -1.322259      9.318597
  H      -0.386247     -2.933282      9.747177
  H       1.123054     -2.406372      7.959099
  H      -0.132801     -1.538614      7.063240
  H      -0.033362     -4.529603      7.602202
  H      -0.044646     -3.775739      6.004348
  H      -2.118017     -5.766834      8.613509
  H      -1.118010     -6.277628      7.267720
  N      -4.680588     -2.617522      4.811270
  H      -5.504123     -2.218849      4.362704
  H      -3.975361     -1.881991      4.808225
  H      -4.933908     -2.759670      5.787991
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661803-Mc4V/orca E -6292.455889054654
  N      -3.142228     -3.550997      2.230567
  C      -3.118012     -4.535412      1.159866
  C      -2.585025     -5.850890      1.720373
  N      -3.373849     -6.203512      2.912273
  C      -4.592906     -6.921240      2.533437
  C      -5.632789     -6.765342      3.634632
  N      -5.809642     -5.363368      4.016500
  Mo     -3.995451     -4.354725      3.903104
  N      -2.716188     -5.060542      5.317731
  C      -1.778224     -5.993587      4.715231
  C      -2.566896     -6.982885      3.869682
  H      -1.185932     -6.570895      5.438675
  H      -1.050001     -5.464736      4.071592
  H      -3.235230     -7.521348      4.550557
  H      -1.916567     -7.708053      3.346445
  H      -6.558492     -7.224157      3.252838
  H      -5.329533     -7.371681      4.512099
  H      -4.993698     -6.457163      1.622915
  H      -4.384223     -7.988588      2.325769
  H      -2.495682     -4.234718      0.309779
  H      -4.129416     -4.705876      0.739927
  H      -1.543878     -5.693467      2.027307
  H      -2.613684     -6.665550      0.974024
  C      -0.239214     -1.311318     -3.509870
  C      -0.942840     -1.037189     -2.181079
  C      -1.870713     -2.201725     -1.789568
  N      -2.619974     -2.073856     -0.548677
  C      -3.607034     -1.009090     -0.535863
  C      -4.511766     -1.214969      0.672031
  C      -3.696798     -1.153067      1.963351
  C      -2.561787     -2.219512      1.977916
  C      -1.564553     -1.931476      3.156313
  C      -1.107668     -0.462861      3.342575
  C       0.385268     -0.527929      3.693740
  C       0.877567     -1.724852      2.877916
  C      -0.245010     -2.747946      3.079082
  C      -1.787897     -2.034747      0.646627
  C     -10.992733     -0.443062      5.916031
  C     -10.623019     -1.926171      5.867279
  C      -9.135818     -2.126007      5.563695
  N      -8.796174     -3.509428      5.269822
  C      -8.952011     -4.379122      6.433904
  C      -8.205655     -5.699324      6.217110
  C      -8.146445     -6.015923      4.726349
  C      -7.239213     -4.995503      3.971435
  C      -7.711948     -4.925281      2.471364
  C      -9.167442     -4.440096      2.247270
  C      -9.114774     -3.547806      1.000205
  C      -7.756335     -2.855004      1.121255
  C      -6.833914     -3.975033      1.620386
  C      -7.461869     -3.650994      4.697841
  C      -1.449128     -9.947263      9.744761
  C      -1.980672     -8.565105      9.366407
  C      -2.321250     -8.480127      7.866594
  N      -2.935606     -7.247774      7.403364
  C      -4.332228     -7.063432      7.816320
  C      -4.582291     -5.650504      8.334856
  C      -4.132921     -4.632535      7.288543
  C      -2.667614     -4.858188      6.776826
  C      -1.800441     -3.595399      7.099531
  C      -1.960214     -2.967045      8.510462
  C      -0.572832     -2.398086      8.896652
  C       0.268787     -2.496894      7.615918
  C      -0.278718     -3.760929      6.952846
  C      -2.109423     -6.064344      7.569705
  H       0.422649     -0.481018     -3.780840
  H      -0.971847     -1.442951     -4.315419
  H       0.364852     -2.224701     -3.446757
  H      -1.531463     -0.113209     -2.262074
  H      -0.192058     -0.884548     -1.393548
  H      -2.605254     -2.353820     -2.596082
  H      -1.268616     -3.122308     -1.718847
  H      -3.136533     -0.002319     -0.476932
  H      -4.189222     -1.058651     -1.466934
  H      -5.300726     -0.450715      0.684138
  H      -4.986785     -2.199571      0.589568
  H      -3.283344     -0.141094      2.075441
  H      -4.359503     -1.354002      2.808835
  H      -2.103870     -2.278944      4.048638
  H      -1.222440      0.098344      2.406441
  H      -1.690370      0.061839      4.109844
  H       0.913902      0.404312      3.458827
  H       0.517865     -0.735882      4.764066
  H       0.964151     -1.446075      1.818622
  H       1.852894     -2.099325      3.212320
  H      -0.087102     -3.258282      4.035999
  H      -0.269653     -3.521536      2.305176
  H      -1.013510     -2.804582      0.537935
  H      -1.264271     -1.060362      0.724667
  H     -10.409495      0.077297      6.685499
  H     -10.793742      0.038871      4.951365
  H     -12.055479     -0.316410      6.149638
  H     -10.874074     -2.393494      6.828289
  H     -11.206707     -2.433432      5.087353
  H      -8.535982     -1.730671      6.415617
  H      -8.883176     -1.526911      4.675855
  H     -10.025101     -4.574624      6.571295
  H      -8.579336     -3.880717      7.356301
  H      -7.179943     -5.629637      6.596290
  H      -8.710151     -6.503036      6.768138
  H      -7.786421     -7.039117      4.579428
  H      -9.160646     -5.962908      4.313221
  H      -7.619438     -5.946292      2.072275
  H      -9.862606     -5.277786      2.112798
  H      -9.502168     -3.859295      3.112712
  H      -9.133236     -4.164461      0.089972
  H      -9.954449     -2.842656      0.949132
  H      -7.818577     -2.042903      1.859374
  H      -7.411560     -2.419318      0.175762
  H      -5.979990     -3.607887      2.213895
  H      -6.424974     -4.514127      0.756273
  H      -6.707097     -3.597851      5.492579
  H      -7.299594     -2.825199      3.994578
  H      -2.197468    -10.721170      9.534991
  H      -1.199156     -9.992432     10.810840
  H      -0.545036    -10.184178      9.170536
  H      -2.880804     -8.343617      9.957618
  H      -1.229543     -7.802547      9.613027
  H      -1.395418     -8.629566      7.287070
  H      -3.001746     -9.305585      7.606667
  H      -4.614494     -7.799332      8.586409
  H      -4.986863     -7.239533      6.943007
  H      -4.053495     -5.497466      9.286190
  H      -5.653175     -5.526664      8.544701
  H      -4.773457     -4.745782      6.400810
  H      -4.264118     -3.621944      7.698506
  H      -2.110126     -2.847999      6.352200
  H      -2.285625     -3.714935      9.243482
  H      -2.716224     -2.172746      8.504349
  H      -0.636244     -1.371180      9.275717
  H      -0.116375     -3.012793      9.683303
  H       1.345305     -2.548939      7.819656
  H       0.083511     -1.625838      6.972596
  H       0.076580     -4.634236      7.515231
  H       0.030274     -3.877180      5.908667
  H      -2.011107     -5.750995      8.627931
  H      -1.098424     -6.325880      7.237557
  N      -4.408773     -2.480394      4.911684
  H      -5.203519     -1.966945      4.522992
  H      -3.613885     -1.831857      4.875831
  H      -4.610681     -2.602142      5.908650
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661803-Mc4V/orca E -6292.464428482878
  N      -3.145350     -3.564532      2.258218
  C      -3.080670     -4.537327      1.162553
  C      -2.520217     -5.849689      1.701879
  N      -3.318184     -6.257770      2.885438
  C      -4.526929     -7.001860      2.474238
  C      -5.589655     -6.882046      3.554508
  N      -5.796707     -5.472960      3.952537
  Mo     -4.005961     -4.426068      3.903270
  N      -2.737492     -5.123902      5.324931
  C      -1.757802     -6.045845      4.737256
  C      -2.498181     -7.039458      3.854533
  H      -1.178464     -6.624912      5.476846
  H      -1.005656     -5.504382      4.128321
  H      -3.167881     -7.616459      4.506964
  H      -1.816813     -7.735299      3.324657
  H      -6.496594     -7.350263      3.139760
  H      -5.303186     -7.505364      4.428659
  H      -4.919064     -6.532194      1.558631
  H      -4.289638     -8.064226      2.253862
  H      -2.450861     -4.203629      0.326017
  H      -4.079483     -4.723738      0.715148
  H      -1.483378     -5.675919      2.025601
  H      -2.520100     -6.653774      0.939347
  C      -0.445078     -1.160713     -3.507454
  C      -1.115189     -0.918028     -2.151988
  C      -2.025343     -2.095317     -1.754732
  N      -2.738136     -2.001801     -0.484474
  C      -3.739369     -0.945868     -0.415370
  C      -4.596387     -1.170905      0.824704
  C      -3.723838     -1.139614      2.081214
  C      -2.583507     -2.203181      2.037817
  C      -1.535674     -1.940651      3.181691
  C      -1.078122     -0.471781      3.403417
  C       0.431625     -0.539612      3.694608
  C       0.898503     -1.706023      2.813623
  C      -0.212030     -2.747751      3.017463
  C      -1.860292     -1.989756      0.683756
  C     -10.657940     -0.227832      5.798443
  C     -10.378856     -1.734145      5.792175
  C      -8.920149     -2.040713      5.441406
  N      -8.665710     -3.454490      5.197553
  C      -8.835040     -4.274672      6.403213
  C      -8.168128     -5.645973      6.217434
  C      -8.160983     -6.036253      4.738350
  C      -7.230568     -5.083129      3.918341
  C      -7.711902     -5.044154      2.417047
  C      -9.181424     -4.588050      2.174412
  C      -9.142442     -3.714337      0.908500
  C      -7.794533     -2.991932      1.022231
  C      -6.850994     -4.088001      1.543886
  C      -7.358787     -3.690795      4.585524
  C      -1.477636     -9.933942      9.866906
  C      -2.025759     -8.563628      9.457752
  C      -2.343746     -8.500382      7.951674
  N      -2.966583     -7.278660      7.459039
  C      -4.375720     -7.102246      7.855826
  C      -4.645920     -5.679574      8.343784
  C      -4.186585     -4.671798      7.289311
  C      -2.707395     -4.892544      6.795634
  C      -1.851971     -3.620557      7.112102
  C      -2.017421     -2.977365      8.521576
  C      -0.631330     -2.381943      8.896938
  C       0.211051     -2.486210      7.610292
  C      -0.325560     -3.764384      6.958082
  C      -2.147494     -6.083069      7.607505
  H       0.209548     -0.320071     -3.786638
  H      -1.200322     -1.282793     -4.302139
  H       0.169245     -2.076663     -3.483012
  H      -1.712411      0.008728     -2.195280
  H      -0.342427     -0.769470     -1.378192
  H      -2.783819     -2.238416     -2.546833
  H      -1.414509     -3.018003     -1.725310
  H      -3.274843      0.069083     -0.361685
  H      -4.356085     -0.985280     -1.329340
  H      -5.382217     -0.398960      0.885627
  H      -5.095017     -2.150169      0.742460
  H      -3.301588     -0.125922      2.196791
  H      -4.348664     -1.345413      2.957277
  H      -2.023951     -2.318549      4.090512
  H      -1.235854      0.122390      2.488518
  H      -1.640677      0.026693      4.209103
  H       0.949594      0.408894      3.479282
  H       0.607366     -0.788631      4.756441
  H       0.940663     -1.383730      1.758269
  H       1.895009     -2.086755      3.089173
  H      -0.011969     -3.300901      3.947188
  H      -0.266634     -3.495066      2.212642
  H      -1.087596     -2.761025      0.531231
  H      -1.323335     -1.018327      0.764948
  H     -10.013174      0.289775      6.528414
  H     -10.467248      0.211699      4.805103
  H     -11.705818     -0.021121      6.066718
  H     -10.623464     -2.154554      6.781975
  H     -11.025982     -2.237321      5.053344
  H      -8.261796     -1.644073      6.254602
  H      -8.661885     -1.491900      4.517821
  H      -9.915061     -4.402067      6.588458
  H      -8.403590     -3.759497      7.295643
  H      -7.126426     -5.611947      6.572986
  H      -8.694295     -6.399281      6.824161
  H      -7.848661     -7.081933      4.628697
  H      -9.186740     -5.963892      4.342035
  H      -7.597786     -6.073640      2.035663
  H      -9.864771     -5.444063      2.058544
  H      -9.535117     -3.997482      3.032828
  H      -9.144179     -4.349412      0.004237
  H     -10.001919     -3.026976      0.836400
  H      -7.875653     -2.167271      1.754017
  H      -7.447565     -2.552355      0.073497
  H      -6.000787     -3.690361      2.125319
  H      -6.421790     -4.635726      0.690056
  H      -6.560783     -3.630251      5.351252
  H      -7.181188     -2.900502      3.837508
  H      -2.212313    -10.729240      9.656288
  H      -1.240842     -9.965978     10.942172
  H      -0.555817    -10.170960      9.308928
  H      -2.942549     -8.345234     10.033707
  H      -1.292887     -7.778838      9.710327
  H      -1.403324     -8.651267      7.386992
  H      -3.008439     -9.344210      7.690131
  H      -4.653663     -7.826720      8.643578
  H      -5.030118     -7.312086      6.985339
  H      -4.134870     -5.504662      9.306294
  H      -5.725930     -5.560082      8.533464
  H      -4.827705     -4.802078      6.400904
  H      -4.332024     -3.649539      7.677941
  H      -2.174601     -2.878964      6.360375
  H      -2.333847     -3.724992      9.266612
  H      -2.793028     -2.196242      8.509203
  H      -0.704476     -1.348825      9.271068
  H      -0.161917     -2.984086      9.692233
  H       1.294324     -2.518819      7.809014
  H       0.014214     -1.620249      6.953018
  H       0.043222     -4.634416      7.528377
  H      -0.015220     -3.892214      5.910255
  H      -2.047171     -5.747608      8.663360
  H      -1.129633     -6.342085      7.282517
  N      -4.477210     -2.558433      4.993331
  H      -5.282328     -2.034323      4.629822
  H      -3.693550     -1.890761      4.989918
  H      -4.677646     -2.722675      5.989628
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661803-Mc4V/orca E -6292.466620590372
  N      -3.148030     -3.565944      2.242080
  C      -3.050837     -4.550139      1.155949
  C      -2.488186     -5.852233      1.709492
  N      -3.298481     -6.269294      2.884183
  C      -4.500241     -7.030325      2.467574
  C      -5.574422     -6.906134      3.534937
  N      -5.787445     -5.490429      3.902742
  Mo     -4.015722     -4.429528      3.882442
  N      -2.765414     -5.104722      5.323312
  C      -1.769850     -6.036931      4.774002
  C      -2.479938     -7.034593      3.871554
  H      -1.222832     -6.613828      5.538708
  H      -0.988578     -5.504342      4.195326
  H      -3.156598     -7.628541      4.501281
  H      -1.780397     -7.715342      3.349093
  H      -6.479464     -7.383467      3.122871
  H      -5.296259     -7.511521      4.422898
  H      -4.879645     -6.575696      1.539732
  H      -4.248212     -8.091547      2.263769
  H      -2.408553     -4.217267      0.329019
  H      -4.037622     -4.744613      0.688737
  H      -1.458565     -5.671539      2.051296
  H      -2.469552     -6.660907      0.953131
  C      -0.427854     -1.151906     -3.495768
  C      -1.117006     -0.915167     -2.150653
  C      -2.007694     -2.106410     -1.756577
  N      -2.731280     -2.022949     -0.492875
  C      -3.755347     -0.988226     -0.441564
  C      -4.603806     -1.191412      0.807568
  C      -3.726390     -1.143036      2.057949
  C      -2.587150     -2.200168      2.025632
  C      -1.555751     -1.939217      3.180183
  C      -1.012776     -0.491128      3.334813
  C       0.477322     -0.637175      3.689090
  C       0.899864     -1.882289      2.898091
  C      -0.282592     -2.838480      3.112977
  C      -1.857748     -1.987795      0.676609
  C     -10.527671     -0.226441      5.931515
  C     -10.280726     -1.734715      5.855485
  C      -8.839187     -2.056333      5.458194
  N      -8.610445     -3.467296      5.185348
  C      -8.780666     -4.305109      6.379403
  C      -8.131281     -5.682091      6.168637
  C      -8.132162     -6.053959      4.685710
  C      -7.213839     -5.089400      3.877433
  C      -7.709731     -5.017723      2.389305
  C      -9.194049     -4.591895      2.186886
  C      -9.197677     -3.677386      0.951065
  C      -7.864325     -2.928668      1.067119
  C      -6.886184     -4.020423      1.527814
  C      -7.307278     -3.708616      4.569238
  C      -1.438391     -9.888303      9.848350
  C      -2.035625     -8.539246      9.443461
  C      -2.311279     -8.464050      7.931033
  N      -2.959425     -7.257218      7.437064
  C      -4.378676     -7.125762      7.811787
  C      -4.698070     -5.715147      8.302118
  C      -4.243841     -4.684508      7.268807
  C      -2.755795     -4.862098      6.796674
  C      -1.936067     -3.572937      7.122033
  C      -2.079322     -2.972991      8.553090
  C      -0.704141     -2.337376      8.899130
  C       0.098799     -2.376249      7.584102
  C      -0.413007     -3.652064      6.909585
  C      -2.175359     -6.042087      7.604773
  H       0.213897     -0.302841     -3.776600
  H      -1.169437     -1.294660     -4.299179
  H       0.204039     -2.054947     -3.461574
  H      -1.729567      0.000831     -2.203597
  H      -0.357136     -0.744333     -1.369195
  H      -2.755026     -2.268532     -2.555099
  H      -1.381424     -3.018089     -1.719472
  H      -3.313904      0.038032     -0.420115
  H      -4.372577     -1.063219     -1.352437
  H      -5.386700     -0.416372      0.861540
  H      -5.110651     -2.166456      0.743460
  H      -3.299870     -0.129618      2.152431
  H      -4.343264     -1.324840      2.945455
  H      -2.091655     -2.223193      4.097495
  H      -1.100269      0.055747      2.381943
  H      -1.573195      0.089445      4.084120
  H       1.064564      0.261706      3.444711
  H       0.596826     -0.831924      4.769329
  H       1.001548     -1.626389      1.829152
  H       1.859518     -2.306779      3.231664
  H      -0.153557     -3.352817      4.077103
  H      -0.357314     -3.625902      2.350102
  H      -1.072624     -2.746659      0.533126
  H      -1.332609     -1.009433      0.751271
  H      -9.856768      0.249156      6.665744
  H     -10.350247      0.252587      4.954710
  H     -11.563103     -0.006442      6.232592
  H     -10.513932     -2.193855      6.830451
  H     -10.955258     -2.194360      5.113117
  H      -8.151353     -1.681346      6.258177
  H      -8.596056     -1.496443      4.537762
  H      -9.859109     -4.418468      6.578591
  H      -8.333335     -3.807424      7.273716
  H      -7.088630     -5.663610      6.523084
  H      -8.659967     -6.437411      6.769946
  H      -7.813394     -7.096957      4.554901
  H      -9.159309     -5.984229      4.293314
  H      -7.579476     -6.033278      1.979790
  H      -9.860411     -5.459455      2.062226
  H      -9.544392     -4.036144      3.071363
  H      -9.200394     -4.282053      0.026677
  H     -10.074634     -3.011028      0.913220
  H      -7.949933     -2.137608      1.834426
  H      -7.544236     -2.438410      0.134633
  H      -6.026853     -3.625198      2.096033
  H      -6.466764     -4.533099      0.647881
  H      -6.502860     -3.677458      5.333091
  H      -7.112439     -2.904708      3.841709
  H      -2.127552    -10.713539      9.604245
  H      -1.230417     -9.931321     10.928466
  H      -0.491255    -10.077389      9.315969
  H      -2.976880     -8.369839      9.995547
  H      -1.349892     -7.725089      9.731940
  H      -1.351643     -8.578792      7.391364
  H      -2.937737     -9.326263      7.638181
  H      -4.643414     -7.861053      8.593585
  H      -5.014517     -7.353848      6.932842
  H      -4.216706     -5.535334      9.278758
  H      -5.784859     -5.625973      8.466438
  H      -4.873948     -4.815113      6.371886
  H      -4.417058     -3.670863      7.667227
  H      -2.309061     -2.821137      6.405442
  H      -2.344933     -3.750162      9.286790
  H      -2.885112     -2.224450      8.585856
  H      -0.799268     -1.320239      9.308287
  H      -0.187880     -2.944092      9.660521
  H       1.187987     -2.371003      7.745209
  H      -0.149552     -1.500196      6.959119
  H       0.007037     -4.525705      7.437021
  H      -0.134528     -3.737841      5.849346
  H      -2.087193     -5.711615      8.663482
  H      -1.148477     -6.271344      7.288015
  N      -4.532790     -2.531823      4.968382
  H      -5.343777     -2.014826      4.607584
  H      -3.759377     -1.855377      4.964857
  H      -4.731637     -2.694440      5.963570
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661803-Mc4V/orca E -6292.467916186787
  N      -3.136680     -3.568496      2.263088
  C      -3.029272     -4.555150      1.180434
  C      -2.459699     -5.850532      1.731445
  N      -3.268728     -6.285042      2.900418
  C      -4.467296     -7.053383      2.482366
  C      -5.543609     -6.926315      3.544120
  N      -5.748735     -5.509197      3.891241
  Mo     -3.994874     -4.442604      3.903248
  N      -2.759674     -5.122269      5.345049
  C      -1.758540     -6.063270      4.818400
  C      -2.449685     -7.047035      3.889878
  H      -1.245742     -6.652226      5.593241
  H      -0.950521     -5.536514      4.273327
  H      -3.133032     -7.662286      4.490229
  H      -1.740613     -7.708557      3.361113
  H      -6.455378     -7.400674      3.138688
  H      -5.273746     -7.520065      4.440164
  H      -4.834600     -6.605788      1.547927
  H      -4.204844     -8.111537      2.287018
  H      -2.387057     -4.221112      0.355184
  H      -4.013191     -4.748967      0.710540
  H      -1.434826     -5.669217      2.084008
  H      -2.431981     -6.657320      0.975418
  C      -0.661048     -1.059312     -3.519307
  C      -1.291495     -0.848578     -2.145059
  C      -2.166612     -2.044369     -1.738490
  N      -2.831499     -1.988387     -0.443786
  C      -3.849342     -0.954686     -0.331573
  C      -4.629209     -1.150608      0.960996
  C      -3.687740     -1.135024      2.161321
  C      -2.573015     -2.200257      2.053728
  C      -1.495652     -1.995649      3.163249
  C      -0.987744     -0.549876      3.419273
  C       0.517137     -0.682868      3.696842
  C       0.937347     -1.828839      2.769804
  C      -0.205181     -2.839592      2.934039
  C      -1.902095     -1.975521      0.679013
  C     -10.457638     -0.192155      5.819343
  C     -10.223849     -1.699350      5.747490
  C      -8.791030     -2.034654      5.341074
  N      -8.566528     -3.449369      5.100336
  C      -8.740893     -4.254767      6.315377
  C      -8.086177     -5.634236      6.146892
  C      -8.072002     -6.045229      4.677864
  C      -7.166157     -5.095862      3.853395
  C      -7.661596     -5.065030      2.374966
  C      -9.146638     -4.646529      2.178320
  C      -9.160064     -3.768491      0.919345
  C      -7.821689     -3.024666      0.999236
  C      -6.842792     -4.106945      1.472534
  C      -7.253905     -3.703138      4.512435
  C      -1.538376     -9.898336      9.885187
  C      -2.128816     -8.551103      9.476775
  C      -2.365187     -8.463222      7.960414
  N      -2.990570     -7.250173      7.459280
  C      -4.410572     -7.103218      7.814138
  C      -4.717330     -5.689422      8.297860
  C      -4.231097     -4.662041      7.277913
  C      -2.748579     -4.861163      6.823035
  C      -1.910411     -3.590585      7.143255
  C      -2.095961     -2.934597      8.543963
  C      -0.720737     -2.321876      8.920789
  C       0.137083     -2.440330      7.647556
  C      -0.385401     -3.723662      7.002411
  C      -2.194303     -6.047645      7.636449
  H      -0.029375     -0.210226     -3.814627
  H      -1.432273     -1.186281     -4.294407
  H      -0.031511     -1.962311     -3.532401
  H      -1.899995      0.070198     -2.151478
  H      -0.501233     -0.691456     -1.393453
  H      -2.946251     -2.189653     -2.506979
  H      -1.544548     -2.958131     -1.749461
  H      -3.409101      0.071180     -0.337490
  H      -4.511605     -1.027106     -1.208752
  H      -5.389105     -0.359881      1.064853
  H      -5.165531     -2.107737      0.916398
  H      -3.231926     -0.133924      2.238706
  H      -4.252800     -1.302614      3.085072
  H      -1.962033     -2.373644      4.086066
  H      -1.135165      0.074916      2.525020
  H      -1.531544     -0.054967      4.236382
  H       1.069846      0.251707      3.525434
  H       0.685782     -0.980034      4.745849
  H       0.981412     -1.463581      1.730477
  H       1.923195     -2.250396      3.012156
  H      -0.014000     -3.458541      3.819812
  H      -0.301315     -3.536216      2.091897
  H      -1.130012     -2.735153      0.488309
  H      -1.363074     -1.005524      0.738542
  H      -9.779667      0.283150      6.544387
  H     -10.283470      0.283676      4.842533
  H     -11.486019      0.041846      6.126280
  H     -10.455645     -2.154804      6.722882
  H     -10.907958     -2.157998      5.015260
  H      -8.091832     -1.640879      6.122434
  H      -8.553569     -1.498412      4.406854
  H      -9.817208     -4.360218      6.520503
  H      -8.296034     -3.730157      7.194118
  H      -7.048815     -5.600986      6.511668
  H      -8.613204     -6.373717      6.766879
  H      -7.735350     -7.086066      4.568647
  H      -9.095150     -6.005490      4.275730
  H      -7.539949     -6.093594      2.000730
  H      -9.817023     -5.514075      2.095960
  H      -9.481455     -4.061587      3.050394
  H      -9.176344     -4.397703      0.013510
  H     -10.034126     -3.102688      0.869541
  H      -7.893298     -2.218761      1.750247
  H      -7.509618     -2.552097      0.057144
  H      -5.966604     -3.705455      2.007507
  H      -6.442721     -4.651241      0.603532
  H      -6.460937     -3.663836      5.285080
  H      -7.037018     -2.912388      3.780878
  H      -2.214775    -10.724399      9.617636
  H      -1.355962     -9.954753     10.967230
  H      -0.579148    -10.083357      9.377504
  H      -3.082036     -8.387140     10.006792
  H      -1.457427     -7.736278      9.791477
  H      -1.395575     -8.584262      7.443243
  H      -2.987322     -9.319245      7.645413
  H      -4.689640     -7.831737      8.595505
  H      -5.037660     -7.328612      6.929882
  H      -4.253892     -5.519695      9.283679
  H      -5.804034     -5.583298      8.441931
  H      -4.859351     -4.769185      6.377027
  H      -4.386520     -3.648955      7.681759
  H      -2.221833     -2.850081      6.388387
  H      -2.413140     -3.673466      9.293519
  H      -2.883924     -2.169466      8.514038
  H      -0.801241     -1.289235      9.286717
  H      -0.256565     -2.909270      9.727369
  H       1.216136     -2.457521      7.855304
  H      -0.052520     -1.586018      6.975147
  H      -0.019450     -4.588392      7.580214
  H      -0.061913     -3.864063      5.965122
  H      -2.104858     -5.719376      8.694849
  H      -1.167793     -6.289236      7.333296
  N      -4.519713     -2.503148      5.011362
  H      -5.330735     -1.974141      4.671536
  H      -3.744282     -1.833680      5.004011
  H      -4.706113     -2.671704      6.004693
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661803-Mc4V/orca E -6292.468398199592
  N      -3.194489     -3.515089      2.264207
  C      -3.079681     -4.491433      1.175435
  C      -2.483670     -5.779945      1.709563
  N      -3.280233     -6.239533      2.873039
  C      -4.472312     -7.007046      2.447888
  C      -5.540381     -6.907899      3.519431
  N      -5.751683     -5.503076      3.903633
  Mo     -4.008561     -4.420953      3.912394
  N      -2.752594     -5.118716      5.326088
  C      -1.753671     -6.046166      4.774407
  C      -2.450872     -7.014207      3.837964
  H      -1.234022     -6.650061      5.530826
  H      -0.954242     -5.506240      4.228503
  H      -3.126216     -7.643030      4.432934
  H      -1.744648     -7.664284      3.290352
  H      -6.452416     -7.375533      3.109935
  H      -5.261716     -7.521710      4.399513
  H      -4.848566     -6.544055      1.524728
  H      -4.200906     -8.058569      2.229705
  H      -2.450541     -4.141051      0.346396
  H      -4.065616     -4.698168      0.714009
  H      -1.461800     -5.584664      2.063152
  H      -2.443278     -6.577624      0.943922
  C      -0.541354     -1.077716     -3.468792
  C      -1.204986     -0.849919     -2.113644
  C      -2.105852     -2.032488     -1.723787
  N      -2.806039     -1.960177     -0.448167
  C      -3.815367     -0.915878     -0.375132
  C      -4.631815     -1.090790      0.896620
  C      -3.725074     -1.074540      2.123278
  C      -2.617839     -2.150767      2.058364
  C      -1.569763     -1.930998      3.191149
  C      -1.025792     -0.489697      3.393178
  C       0.465524     -0.651914      3.719519
  C       0.876370     -1.852325      2.861396
  C      -0.299605     -2.820851      3.039786
  C      -1.908577     -1.942403      0.700067
  C     -10.499664     -0.183077      5.790343
  C     -10.249033     -1.688257      5.752117
  C      -8.828952     -2.017406      5.298754
  N      -8.585836     -3.438186      5.111600
  C      -8.701567     -4.192193      6.366071
  C      -8.037804     -5.570291      6.232955
  C      -8.059029     -6.034079      4.781478
  C      -7.180650     -5.110666      3.892011
  C      -7.701563     -5.159259      2.421171
  C      -9.185093     -4.740100      2.213435
  C      -9.200748     -3.923004      0.913975
  C      -7.855070     -3.191216      0.947765
  C      -6.885087     -4.263944      1.457836
  C      -7.287816     -3.692681      4.489945
  C      -1.586145     -9.929955      9.853491
  C      -2.164882     -8.575057      9.456089
  C      -2.399141     -8.473912      7.939897
  N      -3.002062     -7.247392      7.445117
  C      -4.419153     -7.073661      7.796846
  C      -4.693516     -5.658187      8.293249
  C      -4.189115     -4.632525      7.280185
  C      -2.717467     -4.863636      6.808877
  C      -1.856344     -3.609741      7.126680
  C      -2.006057     -2.980159      8.543264
  C      -0.615964     -2.398360      8.908982
  C       0.215265     -2.497642      7.618384
  C      -0.335910     -3.758248      6.952885
  C      -2.185917     -6.059865      7.626747
  H       0.106945     -0.237757     -3.753794
  H      -1.293085     -1.202455     -4.262924
  H       0.078483     -1.987229     -3.458829
  H      -1.800695      0.076435     -2.141770
  H      -0.432882     -0.698670     -1.342554
  H      -2.865607     -2.173058     -2.512637
  H      -1.495213     -2.953779     -1.712287
  H      -3.365725      0.105756     -0.380637
  H      -4.454328     -0.991587     -1.269210
  H      -5.385099     -0.290679      0.970632
  H      -5.175693     -2.042962      0.845417
  H      -3.259026     -0.077845      2.203414
  H      -4.319145     -1.223211      3.029632
  H      -2.077185     -2.248780      4.115016
  H      -1.129438      0.095709      2.466693
  H      -1.576378      0.058591      4.170678
  H       1.051029      0.256811      3.519935
  H       0.597028     -0.901958      4.784974
  H       0.959723     -1.539286      1.807443
  H       1.842198     -2.289140      3.152051
  H      -0.152961     -3.404881      3.957141
  H      -0.392381     -3.551943      2.227646
  H      -1.135757     -2.707276      0.537287
  H      -1.365283     -0.975087      0.766004
  H      -9.800076      0.320851      6.474081
  H     -10.370396      0.267089      4.794718
  H     -11.518085      0.047344      6.131035
  H     -10.435652     -2.117789      6.748324
  H     -10.955937     -2.176511      5.062155
  H      -8.105012     -1.576100      6.030379
  H      -8.641583     -1.519269      4.332439
  H      -9.767621     -4.300246      6.617106
  H      -8.229498     -3.625278      7.203255
  H      -6.991903     -5.516527      6.568299
  H      -8.542198     -6.290283      6.893418
  H      -7.718896     -7.074326      4.703341
  H      -9.093897     -6.018646      4.409812
  H      -7.592295     -6.209147      2.104135
  H      -9.862178     -5.605138      2.177101
  H      -9.508512     -4.111602      3.056997
  H      -9.231714     -4.593610      0.038761
  H     -10.067557     -3.250029      0.840200
  H      -7.910163     -2.353622      1.664217
  H      -7.548408     -2.764072     -0.017460
  H      -5.992520     -3.852833      1.957710
  H      -6.510287     -4.858859      0.611060
  H      -6.476051     -3.600184      5.233121
  H      -7.112267     -2.932028      3.716868
  H      -2.267908    -10.748378      9.576801
  H      -1.406889     -9.997753     10.935339
  H      -0.627278    -10.117824      9.346626
  H      -3.116446     -8.407316      9.987231
  H      -1.486348     -7.768780      9.777132
  H      -1.431572     -8.608322      7.422534
  H      -3.035771     -9.317240      7.619434
  H      -4.717660     -7.802608      8.570272
  H      -5.047556     -7.274225      6.907259
  H      -4.221010     -5.507933      9.277682
  H      -5.776383     -5.529061      8.444917
  H      -4.826363     -4.710518      6.383810
  H      -4.315484     -3.621322      7.698451
  H      -2.175194     -2.851021      6.392363
  H      -2.321943     -3.729502      9.282879
  H      -2.781570     -2.201845      8.542780
  H      -0.673716     -1.374054      9.301549
  H      -0.146274     -3.012868      9.691820
  H       1.297651     -2.533370      7.805266
  H       0.023989     -1.625046      6.972000
  H       0.031038     -4.640856      7.501768
  H      -0.034253     -3.875760      5.905935
  H      -2.100095     -5.733684      8.686267
  H      -1.160336     -6.318059      7.334490
  N      -4.496422     -2.487354      5.071772
  H      -5.311474     -1.945147      4.765147
  H      -3.712496     -1.826549      5.057605
  H      -4.658606     -2.677782      6.065955
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661803-Mc4V/orca E -6292.468570073062
  N      -3.109708     -3.567562      2.260069
  C      -2.967957     -4.553329      1.185808
  C      -2.406091     -5.843099      1.754565
  N      -3.256375     -6.280496      2.884229
  C      -4.443354     -7.020177      2.411570
  C      -5.548396     -6.898323      3.443304
  N      -5.745302     -5.493850      3.834410
  Mo     -3.979019     -4.450260      3.892687
  N      -2.778181     -5.167741      5.346198
  C      -1.786620     -6.115606      4.824146
  C      -2.480948     -7.071361      3.873790
  H      -1.301804     -6.730692      5.595475
  H      -0.964988     -5.593055      4.293475
  H      -3.187796     -7.678999      4.453981
  H      -1.773658     -7.744922      3.353382
  H      -6.452317     -7.344163      2.999295
  H      -5.312534     -7.524251      4.328618
  H      -4.777199     -6.549365      1.476035
  H      -4.185959     -8.077688      2.201667
  H      -2.307281     -4.219305      0.374747
  H      -3.941212     -4.756479      0.694945
  H      -1.398567     -5.652933      2.150254
  H      -2.339773     -6.646674      0.995429
  C      -0.550226     -1.095160     -3.515778
  C      -1.219057     -0.879665     -2.160514
  C      -2.062613     -2.099002     -1.751615
  N      -2.765253     -2.041804     -0.475229
  C      -3.825608     -1.048226     -0.416847
  C      -4.631748     -1.246829      0.858058
  C      -3.725894     -1.159753      2.082164
  C      -2.572728     -2.191052      2.037195
  C      -1.538947     -1.900765      3.172906
  C      -1.062516     -0.430850      3.337237
  C       0.427775     -0.515702      3.693838
  C       0.907464     -1.717947      2.876034
  C      -0.226882     -2.733822      3.061939
  C      -1.872579     -1.964451      0.675490
  C     -10.438310     -0.221466      6.001943
  C     -10.219560     -1.726013      5.859620
  C      -8.802355     -2.052215      5.392009
  N      -8.579531     -3.465803      5.126378
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  C      -8.092638     -6.042831      4.645352
  C      -7.176860     -5.086194      3.818381
  C      -7.675533     -5.038256      2.332159
  C      -9.182420     -4.708172      2.124990
  C      -9.238211     -3.778689      0.904623
  C      -7.958345     -2.952226      1.042250
  C      -6.916446     -3.992290      1.477130
  C      -7.281566     -3.703718      4.495275
  C      -1.588391     -9.898636      9.953467
  C      -2.181713     -8.554187      9.540272
  C      -2.424323     -8.478560      8.022716
  N      -3.029334     -7.260190      7.509967
  C      -4.447156     -7.078877      7.856125
  C      -4.719419     -5.655832      8.332430
  C      -4.219877     -4.647175      7.299111
  C      -2.749282     -4.889209      6.823351
  C      -1.886846     -3.626015      7.108738
  C      -2.006341     -2.992740      8.526174
  C      -0.612415     -2.401465      8.857821
  C       0.185852     -2.492631      7.546999
  C      -0.368459     -3.760709      6.896868
  C      -2.215094     -6.067944      7.669161
  H       0.054435     -0.227185     -3.814471
  H      -1.299144     -1.268104     -4.303950
  H       0.113838     -1.973057     -3.494066
  H      -1.858216      0.016809     -2.199723
  H      -0.451066     -0.684086     -1.395066
  H      -2.816843     -2.285629     -2.536454
  H      -1.407946     -2.989601     -1.728459
  H      -3.427947     -0.005350     -0.437946
  H      -4.462590     -1.169726     -1.307807
  H      -5.428154     -0.488136      0.917721
  H      -5.115009     -2.233020      0.825254
  H      -3.305223     -0.141116      2.138967
  H      -4.315151     -1.317299      2.989860
  H      -2.042173     -2.216175      4.098478
  H      -1.173258      0.119631      2.390197
  H      -1.649572      0.116413      4.089162
  H       0.975667      0.413264      3.477791
  H       0.551485     -0.730785      4.767701
  H       0.996133     -1.430538      1.814885
  H       1.886151     -2.102627      3.197357
  H      -0.068338     -3.288458      3.996712
  H      -0.271292     -3.486944      2.266015
  H      -1.062259     -2.691942      0.523241
  H      -1.380326     -0.969030      0.731134
  H      -9.732386      0.216396      6.724112
  H     -10.292314      0.294355      5.040669
  H     -11.454987      0.004789      6.352194
  H     -10.420744     -2.218804      6.823225
  H     -10.932469     -2.148986      5.133424
  H      -8.075027     -1.664001      6.149237
  H      -8.604746     -1.503010      4.455358
  H      -9.784440     -4.390908      6.571976
  H      -8.234524     -3.783820      7.205437
  H      -7.039360     -5.668692      6.473734
  H      -8.614896     -6.419836      6.728169
  H      -7.776382     -7.083036      4.511407
  H      -9.123556     -5.980298      4.266669
  H      -7.482258     -6.041685      1.918177
  H      -9.791625     -5.612893      1.989124
  H      -9.567474     -4.186727      3.012038
  H      -9.198681     -4.365421     -0.028998
  H     -10.153609     -3.168754      0.871112
  H      -8.094721     -2.192986      1.831455
  H      -7.673614     -2.416980      0.124756
  H      -6.070722     -3.561250      2.039540
  H      -6.480347     -4.472256      0.587682
  H      -6.477000     -3.660073      5.248515
  H      -7.092821     -2.904399      3.764105
  H      -2.263314    -10.727003      9.688445
  H      -1.406971     -9.948877     11.036446
  H      -0.628433    -10.081733      9.446292
  H      -3.132135     -8.388190     10.074086
  H      -1.506468     -7.738305      9.844278
  H      -1.458621     -8.619942      7.503353
  H      -3.063593     -9.326873      7.720052
  H      -4.751914     -7.796716      8.637567
  H      -5.072321     -7.286738      6.965353
  H      -4.238571     -5.490479      9.310379
  H      -5.800879     -5.523450      8.491014
  H      -4.858125     -4.739245      6.405426
  H      -4.344692     -3.630626      7.704863
  H      -2.233012     -2.873424      6.379210
  H      -2.298743     -3.742801      9.275416
  H      -2.785219     -2.217318      8.541917
  H      -0.669154     -1.376640      9.250756
  H      -0.118353     -3.013048      9.628444
  H       1.273418     -2.518084      7.707152
  H      -0.032587     -1.622125      6.906915
  H       0.022926     -4.638038      7.436728
  H      -0.092802     -3.872940      5.840039
  H      -2.138218     -5.720137      8.722747
  H      -1.187008     -6.330772      7.387024
  N      -4.444400     -2.490715      5.012206
  H      -5.228692     -1.927660      4.665517
  H      -3.634905     -1.858826      5.021635
  H      -4.653837     -2.669451      6.001110
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661803-Mc4V/orca E -6292.469188774488
  N      -3.141353     -3.564235      2.219963
  C      -2.992430     -4.564457      1.157611
  C      -2.425752     -5.844575      1.746220
  N      -3.270446     -6.272851      2.887093
  C      -4.449990     -7.039788      2.429280
  C      -5.557828     -6.907673      3.456046
  N      -5.767600     -5.493713      3.807174
  Mo     -4.015059     -4.430478      3.860154
  N      -2.815655     -5.108782      5.332763
  C      -1.806797     -6.052780      4.834797
  C      -2.481823     -7.034048      3.894092
  H      -1.322677     -6.649233      5.623895
  H      -0.984582     -5.530356      4.304274
  H      -3.179684     -7.646417      4.481510
  H      -1.760733     -7.703536      3.386735
  H      -6.457459     -7.375587      3.023709
  H      -5.314750     -7.507612      4.357665
  H      -4.788500     -6.595628      1.482081
  H      -4.179574     -8.099094      2.244388
  H      -2.329570     -4.239214      0.344558
  H      -3.962463     -4.777842      0.664256
  H      -1.417702     -5.643107      2.136060
  H      -2.356379     -6.659263      0.998631
  C      -0.460298     -1.114991     -3.521271
  C      -1.117613     -0.891355     -2.160918
  C      -2.029071     -2.069668     -1.777763
  N      -2.728701     -2.000366     -0.499815
  C      -3.732878     -0.950721     -0.418566
  C      -4.550130     -1.134675      0.851789
  C      -3.642589     -1.122271      2.078287
  C      -2.541119     -2.209746      2.011916
  C      -1.485941     -1.992629      3.146376
  C      -0.959406     -0.545640      3.360574
  C       0.529117     -0.693775      3.706293
  C       0.965087     -1.879667      2.839726
  C      -0.202239     -2.864431      2.991591
  C      -1.832581     -1.999202      0.651300
  C     -10.467152     -0.300908      6.124241
  C     -10.236546     -1.802429      5.963641
  C      -8.824237     -2.110645      5.469877
  N      -8.590913     -3.518617      5.184227
  C      -8.689519     -4.358171      6.385098
  C      -8.037950     -5.728651      6.144344
  C      -8.077274     -6.086968      4.662656
  C      -7.202619     -5.103664      3.825759
  C      -7.745667     -5.043137      2.355796
  C      -9.235642     -4.619062      2.198624
  C      -9.277879     -3.711640      0.960772
  C      -7.943566     -2.964845      1.034528
  C      -6.952795     -4.060238      1.455656
  C      -7.302305     -3.732274      4.526319
  C      -1.507958     -9.842147      9.886792
  C      -2.143574     -8.512596      9.485674
  C      -2.379496     -8.425945      7.967547
  N      -3.018938     -7.220352      7.465347
  C      -4.445549     -7.087576      7.802210
  C      -4.769940     -5.678689      8.290782
  C      -4.292462     -4.642104      7.274301
  C      -2.809470     -4.833499      6.809457
  C      -1.980642     -3.549053      7.103607
  C      -2.133578     -2.908972      8.516165
  C      -0.755792     -2.286758      8.863525
  C       0.061425     -2.366568      7.562370
  C      -0.456492     -3.650418      6.911707
  C      -2.240529     -6.005583      7.639944
  H       0.192593     -0.275529     -3.802282
  H      -1.217425     -1.229309     -4.313549
  H       0.154316     -2.029535     -3.518782
  H      -1.705568      0.041002     -2.180439
  H      -0.340385     -0.755425     -1.390858
  H      -2.792112     -2.197161     -2.566736
  H      -1.424947     -2.996372     -1.773803
  H      -3.277855      0.069403     -0.415207
  H      -4.374743     -1.015726     -1.312635
  H      -5.306775     -0.336881      0.928036
  H      -5.083844     -2.093867      0.797225
  H      -3.171661     -0.127039      2.158596
  H      -4.240875     -1.270361      2.983319
  H      -1.987778     -2.326287      4.065840
  H      -1.055178      0.041434      2.433570
  H      -1.525687     -0.005400      4.134138
  H       1.107427      0.224610      3.523615
  H       0.649699     -0.954379      4.771715
  H       1.058951     -1.554210      1.789376
  H       1.932430     -2.309273      3.140126
  H      -0.056288     -3.463614      3.901701
  H      -0.276471     -3.581996      2.164029
  H      -1.066584     -2.771194      0.483182
  H      -1.280227     -1.036527      0.724796
  H      -9.753876      0.137138      6.840374
  H     -10.340741      0.226354      5.165382
  H     -11.481097     -0.087147      6.492353
  H     -10.417674     -2.306469      6.926353
  H     -10.957964     -2.226051      5.245113
  H      -8.088145     -1.723996      6.220377
  H      -8.645455     -1.548401      4.536636
  H      -9.753130     -4.479091      6.644008
  H      -8.199815     -3.854081      7.252947
  H      -6.987857     -5.709626      6.471527
  H      -8.543879     -6.491631      6.754761
  H      -7.740208     -7.120391      4.509666
  H      -9.118048     -6.043216      4.307330
  H      -7.634339     -6.062482      1.951903
  H      -9.908263     -5.484550      2.107116
  H      -9.550602     -4.053153      3.088211
  H      -9.309558     -4.318514      0.039096
  H     -10.154892     -3.045842      0.945912
  H      -8.003475     -2.182362      1.811811
  H      -7.660801     -2.466378      0.095165
  H      -6.063353     -3.674090      1.980706
  H      -6.577023     -4.581091      0.560944
  H      -6.480896     -3.692490      5.266557
  H      -7.133967     -2.918338      3.805576
  H      -2.153091    -10.690131      9.606361
  H      -1.332122     -9.900574     10.971080
  H      -0.538113     -9.986937      9.384062
  H      -3.102902     -8.384510     10.015588
  H      -1.497618     -7.677814      9.804093
  H      -1.406060     -8.531613      7.452658
  H      -2.990236     -9.290644      7.650745
  H      -4.732444     -7.823323      8.574447
  H      -5.057812     -7.308660      6.905242
  H      -4.305689     -5.508128      9.276543
  H      -5.857618     -5.583279      8.438261
  H      -4.920414     -4.744472      6.373357
  H      -4.453132     -3.634164      7.690436
  H      -2.332458     -2.808464      6.365121
  H      -2.421908     -3.660342      9.266528
  H      -2.928909     -2.149431      8.515614
  H      -0.838683     -1.261306      9.252079
  H      -0.258705     -2.885224      9.643375
  H       1.147963     -2.366346      7.735770
  H      -0.168699     -1.503795      6.913764
  H      -0.052796     -4.517170      7.461112
  H      -0.164535     -3.762576      5.858464
  H      -2.171415     -5.668336      8.697745
  H      -1.205294     -6.234951      7.351085
  N      -4.523034     -2.448794      4.937137
  H      -5.324299     -1.913296      4.584248
  H      -3.729766     -1.797497      4.922323
  H      -4.718089     -2.609261      5.932014
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661803-Mc4V/orca E -6292.469436620903
  N      -3.147656     -3.543642      2.243613
  C      -2.994342     -4.528535      1.166657
  C      -2.414238     -5.813836      1.730409
  N      -3.251396     -6.270614      2.867275
  C      -4.432691     -7.032769      2.400983
  C      -5.536571     -6.921594      3.433853
  N      -5.738840     -5.514213      3.810583
  Mo     -3.993604     -4.448073      3.878929
  N      -2.782014     -5.146206      5.329907
  C      -1.778291     -6.089052      4.814963
  C      -2.458263     -7.050422      3.857720
  H      -1.299294     -6.702208      5.592427
  H      -0.951398     -5.563929      4.295465
  H      -3.155263     -7.673835      4.434410
  H      -1.741130     -7.710142      3.334310
  H      -6.441468     -7.376646      2.994706
  H      -5.293872     -7.540442      4.322354
  H      -4.773990     -6.572744      1.462864
  H      -4.160597     -8.087210      2.196367
  H      -2.338389     -4.185543      0.355437
  H      -3.964622     -4.740335      0.674010
  H      -1.406870     -5.611184      2.120169
  H      -2.341085     -6.614845      0.969279
  C      -0.521153     -1.090324     -3.499590
  C      -1.196856     -0.869399     -2.148378
  C      -2.058973     -2.078007     -1.748258
  N      -2.768853     -2.014758     -0.476587
  C      -3.816418     -1.006708     -0.420970
  C      -4.629264     -1.192797      0.852395
  C      -3.726891     -1.121881      2.080217
  C      -2.590479     -2.171258      2.034090
  C      -1.548594     -1.917933      3.170291
  C      -1.062002     -0.456230      3.378922
  C       0.429331     -0.562288      3.726541
  C       0.898452     -1.740641      2.866904
  C      -0.241606     -2.756068      3.021163
  C      -1.880245     -1.952649      0.677218
  C     -10.428513     -0.288775      6.045942
  C     -10.201361     -1.792219      5.905211
  C      -8.786236     -2.109982      5.428804
  N      -8.555418     -3.519660      5.155062
  C      -8.662954     -4.350053      6.361180
  C      -8.012389     -5.723572      6.133406
  C      -8.044651     -6.093853      4.654781
  C      -7.167540     -5.117236      3.821555
  C      -7.702900     -5.069230      2.353589
  C      -9.192445     -4.646898      2.197932
  C      -9.238183     -3.763100      0.944127
  C      -7.902129     -3.015378      0.996803
  C      -6.908340     -4.098710      1.441057
  C      -7.262358     -3.739900      4.509564
  C      -1.693135     -9.868844      9.958470
  C      -2.263674     -8.517256      9.535472
  C      -2.490958     -8.442019      8.016027
  N      -3.070546     -7.215546      7.494637
  C      -4.487936     -7.009035      7.829638
  C      -4.744113     -5.578715      8.294881
  C      -4.214789     -4.581573      7.265168
  C      -2.745254     -4.851686      6.803957
  C      -1.856167     -3.606534      7.081992
  C      -2.000543     -2.922354      8.475116
  C      -0.596107     -2.373909      8.838434
  C       0.240067     -2.529587      7.556510
  C      -0.337464     -3.795879      6.922734
  C      -2.232914     -6.038490      7.648814
  H       0.097477     -0.230236     -3.793179
  H      -1.266349     -1.251717     -4.294304
  H       0.131298     -1.977355     -3.476391
  H      -1.823799      0.036188     -2.189190
  H      -0.432092     -0.684501     -1.376495
  H      -2.810145     -2.253442     -2.538842
  H      -1.416019     -2.977366     -1.722994
  H      -3.404633      0.031148     -0.441555
  H      -4.451730     -1.119135     -1.314495
  H      -5.415073     -0.422718      0.910391
  H      -5.127007     -2.171386      0.818302
  H      -3.290061     -0.110560      2.140153
  H      -4.320588     -1.270412      2.987473
  H      -2.043952     -2.260132      4.091241
  H      -1.172461      0.123400      2.449396
  H      -1.644304      0.071789      4.148250
  H       0.982642      0.369944      3.540156
  H       0.555790     -0.813127      4.793209
  H       0.984746     -1.418096      1.815474
  H       1.876526     -2.142162      3.169531
  H      -0.080401     -3.348416      3.932276
  H      -0.294571     -3.477934      2.195880
  H      -1.078900     -2.691308      0.527080
  H      -1.372834     -0.965241      0.737452
  H      -9.722075      0.155547      6.764195
  H     -10.289953      0.227135      5.083179
  H     -11.444980     -0.066695      6.400125
  H     -10.393884     -2.284340      6.871613
  H     -10.917299     -2.222477      5.185677
  H      -8.056123     -1.721153      6.184098
  H      -8.594092     -1.555353      4.494307
  H      -9.727475     -4.466025      6.616679
  H      -8.176275     -3.840512      7.227257
  H      -6.964026     -5.702131      6.465215
  H      -8.520641     -6.481282      6.747779
  H      -7.706311     -7.128854      4.508318
  H      -9.082214     -6.051059      4.291318
  H      -7.593824     -6.093152      1.961639
  H      -9.866913     -5.512615      2.128298
  H      -9.501055     -4.062552      3.078968
  H      -9.274655     -4.387249      0.034824
  H     -10.114867     -3.098146      0.919829
  H      -7.959794     -2.215251      1.755423
  H      -7.623462     -2.538407      0.045803
  H      -6.022152     -3.701141      1.962252
  H      -6.525664     -4.633206      0.557684
  H      -6.443342     -3.695890      5.253917
  H      -7.087434     -2.932262      3.784629
  H      -2.376060    -10.689440      9.688135
  H      -1.523498     -9.920434     11.043496
  H      -0.730137    -10.067255      9.462052
  H      -3.216903     -8.335349     10.059956
  H      -1.580380     -7.709349      9.843967
  H      -1.522769     -8.601975      7.505852
  H      -3.140585     -9.281253      7.709864
  H      -4.806886     -7.716870      8.614847
  H      -5.112003     -7.217288      6.938161
  H      -4.274904     -5.415617      9.279266
  H      -5.825857     -5.427966      8.437292
  H      -4.847133     -4.663846      6.365051
  H      -4.325272     -3.560766      7.665213
  H      -2.151724     -2.868108      6.318553
  H      -2.349818     -3.634900      9.236491
  H      -2.749126     -2.118232      8.437324
  H      -0.625803     -1.338082      9.205016
  H      -0.150568     -2.983379      9.639976
  H       1.320869     -2.586305      7.751368
  H       0.072430     -1.670374      6.884862
  H       0.006093     -4.671702      7.497614
  H      -0.032596     -3.947809      5.879908
  H      -2.141544     -5.689727      8.700717
  H      -1.211736     -6.322294      7.361083
  N      -4.515850     -2.487740      5.011204
  H      -5.339214     -1.962958      4.696604
  H      -3.738489     -1.820690      4.983146
  H      -4.673358     -2.672979      6.007113
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661803-Mc4V/orca E -6292.469839338169
  N      -3.135903     -3.556628      2.232848
  C      -2.972918     -4.547561      1.164194
  C      -2.402691     -5.829873      1.743220
  N      -3.257859     -6.276230      2.868888
  C      -4.437264     -7.026812      2.384505
  C      -5.556275     -6.907126      3.399665
  N      -5.748125     -5.501734      3.788388
  Mo     -3.995392     -4.448567      3.868149
  N      -2.801260     -5.151576      5.332217
  C      -1.802123     -6.103382      4.826583
  C      -2.484309     -7.061277      3.867818
  H      -1.334783     -6.719844      5.608012
  H      -0.967985     -5.586414      4.310119
  H      -3.193299     -7.674055      4.441057
  H      -1.769645     -7.731773      3.354424
  H      -6.458897     -7.345025      2.940518
  H      -5.337602     -7.538761      4.285611
  H      -4.760184     -6.562876      1.441870
  H      -4.171005     -8.083221      2.182541
  H      -2.306905     -4.211947      0.358328
  H      -3.938648     -4.760737      0.662734
  H      -1.400984     -5.626328      2.146816
  H      -2.319807     -6.635089      0.987439
  C      -0.493944     -1.090530     -3.506654
  C      -1.171464     -0.872362     -2.155891
  C      -2.038144     -2.080041     -1.762090
  N      -2.750253     -2.019608     -0.491442
  C      -3.794254     -1.008469     -0.433555
  C      -4.611431     -1.200001      0.836086
  C      -3.713417     -1.136418      2.067925
  C      -2.576790     -2.186500      2.021155
  C      -1.538300     -1.930208      3.159916
  C      -1.051605     -0.467936      3.361821
  C       0.436941     -0.573825      3.719819
  C       0.909951     -1.756578      2.868750
  C      -0.231885     -2.770128      3.021647
  C      -1.864372     -1.966009      0.665047
  C     -10.405064     -0.279851      6.112854
  C     -10.178776     -1.782675      5.963986
  C      -8.774599     -2.096599      5.453629
  N      -8.546797     -3.506173      5.174423
  C      -8.624114     -4.336883      6.382530
  C      -7.991358     -5.714808      6.134728
  C      -8.056173     -6.072949      4.654719
  C      -7.177891     -5.102509      3.812157
  C      -7.716362     -5.057609      2.344612
  C      -9.208731     -4.647335      2.185367
  C      -9.257725     -3.761155      0.933111
  C      -7.928222     -3.002552      0.991420
  C      -6.927396     -4.078419      1.437145
  C      -7.269226     -3.723539      4.496653
  C      -1.627135     -9.858150      9.961983
  C      -2.225841     -8.518580      9.539678
  C      -2.453854     -8.447555      8.019855
  N      -3.056661     -7.232521      7.498611
  C      -4.477773     -7.053531      7.831564
  C      -4.758631     -5.629659      8.300424
  C      -4.250482     -4.622681      7.269950
  C      -2.776164     -4.862407      6.808193
  C      -1.915388     -3.598423      7.090806
  C      -2.060699     -2.938388      8.495052
  C      -0.667511     -2.357200      8.849259
  C       0.155805     -2.470939      7.555110
  C      -0.393751     -3.744785      6.911975
  C      -2.243624     -6.038939      7.656412
  H       0.127096     -0.230756     -3.795723
  H      -1.238321     -1.247224     -4.302858
  H       0.156129     -1.979153     -3.484947
  H      -1.795619      0.035016     -2.194886
  H      -0.407499     -0.693346     -1.382043
  H      -2.788584     -2.249807     -2.554489
  H      -1.397717     -2.981134     -1.738968
  H      -3.378981      0.027941     -0.446844
  H      -4.427567     -1.113930     -1.329259
  H      -5.395864     -0.428894      0.894766
  H      -5.109702     -2.178144      0.795734
  H      -3.276672     -0.125429      2.135907
  H      -4.311931     -1.291285      2.971057
  H      -2.038508     -2.267125      4.080248
  H      -1.154809      0.105158      2.427534
  H      -1.637927      0.065577      4.124147
  H       0.992591      0.356737      3.532158
  H       0.556126     -0.819647      4.788424
  H       1.002624     -1.439594      1.816228
  H       1.885580     -2.157533      3.179620
  H      -0.076440     -3.357999      3.936368
  H      -0.280606     -3.495570      2.199524
  H      -1.066271     -2.707635      0.513281
  H      -1.352598     -0.981171      0.730179
  H      -9.682463      0.163797      6.815023
  H     -10.290381      0.237928      5.148096
  H     -11.413265     -0.060776      6.491416
  H     -10.347250     -2.276362      6.933933
  H     -10.910893     -2.212681      5.261027
  H      -8.027768     -1.705751      6.190936
  H      -8.606999     -1.541624      4.514641
  H      -9.681698     -4.445944      6.667942
  H      -8.108536     -3.832204      7.234504
  H      -6.936362     -5.707857      6.445603
  H      -8.496577     -6.471546      6.752741
  H      -7.737490     -7.110994      4.495988
  H      -9.099526     -6.010876      4.311551
  H      -7.597339     -6.079890      1.949660
  H      -9.875210     -5.518512      2.110415
  H      -9.525319     -4.068888      3.066355
  H      -9.286684     -4.383248      0.022143
  H     -10.139182     -3.102613      0.908312
  H      -7.994790     -2.204278      1.750832
  H      -7.651051     -2.522933      0.041443
  H      -6.047225     -3.674568      1.964232
  H      -6.536495     -4.608106      0.554617
  H      -6.434827     -3.671370      5.220300
  H      -7.117670     -2.918724      3.763134
  H      -2.292147    -10.692590      9.689952
  H      -1.457992     -9.906636     11.047141
  H      -0.659697    -10.034879      9.466382
  H      -3.182820     -8.357288     10.063695
  H      -1.559198     -7.697153      9.848450
  H      -1.482463     -8.588043      7.510315
  H      -3.087111     -9.299013      7.713381
  H      -4.785665     -7.769054      8.614085
  H      -5.096922     -7.268254      6.937969
  H      -4.288332     -5.459542      9.283007
  H      -5.842162     -5.498423      8.447276
  H      -4.879218     -4.720173      6.369597
  H      -4.382953     -3.604619      7.670083
  H      -2.240839     -2.857844      6.340957
  H      -2.380782     -3.671269      9.249982
  H      -2.830643     -2.154026      8.477765
  H      -0.720980     -1.327968      9.231239
  H      -0.195399     -2.965958      9.635902
  H       1.240144     -2.499726      7.735616
  H      -0.045462     -1.608177      6.897703
  H      -0.018854     -4.617419      7.471383
  H      -0.097173     -3.874361      5.863712
  H      -2.166597     -5.688279      8.709074
  H      -1.215315     -6.302343      7.375514
  N      -4.495140     -2.464323      4.974043
  H      -5.313046     -1.936263      4.652262
  H      -3.709140     -1.807402      4.933937
  H      -4.652798     -2.635232      5.972377
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661803-Mc4V/orca E -6292.469978837486
  N      -3.129474     -3.560549      2.204009
  C      -2.947503     -4.558422      1.145612
  C      -2.378977     -5.833378      1.743642
  N      -3.248506     -6.274587      2.859679
  C      -4.417603     -7.029300      2.358859
  C      -5.552841     -6.908619      3.354924
  N      -5.750112     -5.503355      3.742667
  Mo     -4.000790     -4.445344      3.837898
  N      -2.820377     -5.134432      5.320057
  C      -1.815327     -6.087995      4.831413
  C      -2.487587     -7.053110      3.872370
  H      -1.356685     -6.699460      5.622611
  H      -0.976456     -5.573741      4.319214
  H      -3.202993     -7.660536      4.443612
  H      -1.767163     -7.728913      3.373226
  H      -6.447049     -7.345065      2.879782
  H      -5.348742     -7.542320      4.243289
  H      -4.726638     -6.568997      1.409760
  H      -4.146291     -8.086022      2.164393
  H      -2.271392     -4.226277      0.346605
  H      -3.905327     -4.780529      0.632403
  H      -1.384351     -5.620283      2.159933
  H      -2.280318     -6.643806      0.994999
  C      -0.429178     -1.121431     -3.523527
  C      -1.112485     -0.894641     -2.176699
  C      -1.995916     -2.092186     -1.787835
  N      -2.714188     -2.023517     -0.520733
  C      -3.745130     -0.998922     -0.466606
  C      -4.572430     -1.185139      0.797233
  C      -3.682286     -1.134575      2.036091
  C      -2.555094     -2.197132      1.994601
  C      -1.515651     -1.949912      3.136871
  C      -1.011129     -0.492819      3.332366
  C       0.475576     -0.614957      3.693631
  C       0.935292     -1.809174      2.851176
  C      -0.219630     -2.807255      3.009353
  C      -1.834583     -1.982576      0.641246
  C     -10.424477     -0.420389      6.328127
  C     -10.186898     -1.914105      6.114821
  C      -8.788372     -2.192903      5.568875
  N      -8.551677     -3.588394      5.229954
  C      -8.600593     -4.467031      6.404885
  C      -7.972205     -5.832631      6.086863
  C      -8.057213     -6.122056      4.592746
  C      -7.184729     -5.115604      3.784626
  C      -7.730218     -5.010636      2.321103
  C      -9.220124     -4.583616      2.184271
  C      -9.268151     -3.648731      0.967557
  C      -7.933848     -2.901101      1.050239
  C      -6.938183     -3.999487      1.451322
  C      -7.282792     -3.765771      4.524051
  C      -1.690405     -9.790736     10.011159
  C      -2.282002     -8.454013      9.568983
  C      -2.499227     -8.400254      8.046459
  N      -3.093846     -7.189024      7.506746
  C      -4.517647     -7.001248      7.824072
  C      -4.797707     -5.572731      8.279865
  C      -4.279206     -4.576436      7.244023
  C      -2.802818     -4.828023      6.791413
  C      -1.938651     -3.562722      7.060957
  C      -2.084917     -2.888150      8.458295
  C      -0.690179     -2.309782      8.811058
  C       0.134707     -2.436019      7.519124
  C      -0.416604     -3.714788      6.886566
  C      -2.277886     -5.996064      7.656201
  H       0.202948     -0.268214     -3.808832
  H      -1.170942     -1.270313     -4.323902
  H       0.210956     -2.017329     -3.496857
  H      -1.726035      0.019835     -2.220281
  H      -0.350996     -0.724906     -1.398154
  H      -2.744444     -2.252515     -2.584209
  H      -1.365961     -3.000680     -1.761322
  H      -3.316077      0.031984     -0.473373
  H      -4.374732     -1.093440     -1.366315
  H      -5.348907     -0.405651      0.852540
  H      -5.079880     -2.158571      0.751143
  H      -3.237035     -0.127680      2.112048
  H      -4.290755     -1.289250      2.932486
  H      -2.022701     -2.276952      4.056283
  H      -1.105024      0.075937      2.394337
  H      -1.592179      0.051931      4.091099
  H       1.043192      0.307452      3.500174
  H       0.590271     -0.855129      4.764107
  H       1.033782     -1.500797      1.796470
  H       1.905151     -2.220486      3.167239
  H      -0.074037     -3.388559      3.930256
  H      -0.274664     -3.539369      2.193448
  H      -1.044772     -2.733670      0.492112
  H      -1.311450     -1.003754      0.711194
  H      -9.693946      0.001165      7.035953
  H     -10.330787      0.136771      5.383023
  H     -11.428522     -0.227284      6.731747
  H     -10.334255     -2.447588      7.067144
  H     -10.926960     -2.322361      5.407071
  H      -8.032786     -1.823707      6.308236
  H      -8.643141     -1.599580      4.649670
  H      -9.651746     -4.590141      6.708231
  H      -8.066321     -3.996322      7.265027
  H      -6.912813     -5.841187      6.382033
  H      -8.470471     -6.616794      6.675914
  H      -7.744486     -7.152565      4.383590
  H      -9.104657     -6.039889      4.266312
  H      -7.620206     -6.016450      1.883543
  H      -9.892715     -5.446695      2.076536
  H      -9.530391     -4.039142      3.088650
  H      -9.304698     -4.234603      0.032937
  H     -10.145208     -2.983467      0.972579
  H      -7.993006     -2.131550      1.839458
  H      -7.658114     -2.388441      0.117062
  H      -6.055865     -3.621625      1.994145
  H      -6.550973     -4.496158      0.548102
  H      -6.438561     -3.732195      5.236613
  H      -7.152220     -2.931531      3.818987
  H      -2.356204    -10.626208      9.743511
  H      -1.529915     -9.826554     11.098350
  H      -0.719630     -9.975348      9.524637
  H      -3.242310     -8.283935     10.084302
  H      -1.614140     -7.631436      9.872407
  H      -1.524481     -8.549884      7.545709
  H      -3.133828     -9.252959      7.745804
  H      -4.837392     -7.710086      8.608097
  H      -5.128449     -7.218590      6.925139
  H      -4.332859     -5.395747      9.263942
  H      -5.881825     -5.436721      8.418742
  H      -4.902374     -4.677835      6.340293
  H      -4.409583     -3.554789      7.635875
  H      -2.262026     -2.829771      6.302235
  H      -2.410171     -3.612601      9.219428
  H      -2.850915     -2.099928      8.431094
  H      -0.740734     -1.277209      9.185012
  H      -0.221658     -2.914766      9.602983
  H       1.218951     -2.465797      7.701536
  H      -0.064590     -1.578429      6.854287
  H      -0.044409     -4.582933      7.454756
  H      -0.118562     -3.854198      5.839171
  H      -2.207345     -5.633697      8.705442
  H      -1.248593     -6.266120      7.383881
  N      -4.513727     -2.449552      4.920586
  H      -5.337217     -1.933930      4.592980
  H      -3.732092     -1.787697      4.868982
  H      -4.667739     -2.611576      5.921561
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661803-Mc4V/orca E -6292.469957478173
  N      -3.128740     -3.561673      2.160406
  C      -2.920033     -4.570271      1.116828
  C      -2.361122     -5.838631      1.738927
  N      -3.254829     -6.272046      2.839193
  C      -4.415254     -7.022366      2.310640
  C      -5.575251     -6.894917      3.275403
  N      -5.762772     -5.489967      3.671996
  Mo     -4.013076     -4.438391      3.794500
  N      -2.854223     -5.119901      5.297162
  C      -1.849876     -6.085367      4.831130
  C      -2.517980     -7.051169      3.869108
  H      -1.411815     -6.696430      5.635156
  H      -0.997385     -5.583657      4.328502
  H      -3.248626     -7.645999      4.435040
  H      -1.797057     -7.739505      3.387419
  H      -6.461211     -7.311955      2.768542
  H      -5.405680     -7.542696      4.161436
  H      -4.696742     -6.561679      1.353292
  H      -4.144983     -8.080829      2.124054
  H      -2.226163     -4.244567      0.330295
  H      -3.865163     -4.799069      0.582928
  H      -1.376317     -5.618507      2.174542
  H      -2.243782     -6.655371      0.999474
  C      -0.251429     -1.268294     -3.530939
  C      -0.980556     -1.002521     -2.215128
  C      -1.874625     -2.190404     -1.820081
  N      -2.631736     -2.088000     -0.577797
  C      -3.662869     -1.061885     -0.580776
  C      -4.528099     -1.216422      0.662147
  C      -3.677505     -1.138689      1.928413
  C      -2.548619     -2.201919      1.944295
  C      -1.536669     -1.932947      3.108320
  C      -1.060742     -0.466583      3.308169
  C       0.421628     -0.561325      3.695854
  C       0.916688     -1.751431      2.867346
  C      -0.223961     -2.768693      3.009865
  C      -1.788549     -2.013911      0.608894
  C     -10.362029     -0.563130      6.658266
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  C      -8.749560     -2.282804      5.742706
  N      -8.519147     -3.658215      5.324511
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  C      -8.061323     -6.142740      4.527217
  C      -7.197850     -5.103421      3.753083
  C      -7.768000     -4.924171      2.306373
  C      -9.249349     -4.456810      2.220026
  C      -9.300893     -3.477602      1.038411
  C      -7.948412     -2.761905      1.119215
  C      -6.968649     -3.893159      1.465789
  C      -7.280628     -3.788391      4.556337
  C      -1.699364     -9.731237     10.032244
  C      -2.306010     -8.407354      9.570773
  C      -2.501175     -8.368011      8.044468
  N      -3.109694     -7.171175      7.488068
  C      -4.541479     -7.007532      7.782449
  C      -4.855562     -5.584031      8.233463
  C      -4.341548     -4.578601      7.204039
  C      -2.855902     -4.807496      6.766649
  C      -2.017093     -3.525549      7.039627
  C      -2.188389     -2.852068      8.435249
  C      -0.805696     -2.254761      8.804023
  C       0.032677     -2.363342      7.519085
  C      -0.490715     -3.650713      6.879192
  C      -2.316788     -5.962731      7.639507
  H       0.388025     -0.421647     -3.820572
  H      -0.965857     -1.443988     -4.350899
  H       0.389569     -2.161106     -3.454958
  H      -1.594247     -0.091536     -2.307550
  H      -0.245995     -0.807330     -1.416584
  H      -2.598287     -2.374441     -2.634424
  H      -1.244229     -3.096370     -1.748421
  H      -3.232116     -0.031691     -0.600184
  H      -4.265705     -1.178776     -1.496269
  H      -5.304080     -0.434333      0.675020
  H      -5.036369     -2.190099      0.623807
  H      -3.236333     -0.129488      1.999823
  H      -4.316582     -1.278804      2.805111
  H      -2.054839     -2.267775      4.018323
  H      -1.147507      0.096437      2.365873
  H      -1.664804      0.070526      4.054653
  H       0.976795      0.370009      3.507454
  H       0.522164     -0.794556      4.769506
  H       1.028816     -1.446419      1.812792
  H       1.887633     -2.145007      3.203003
  H      -0.085373     -3.341887      3.937145
  H      -0.250440     -3.506257      2.197166
  H      -0.989627     -2.762768      0.501730
  H      -1.274256     -1.029737      0.672323
  H      -9.602248     -0.165438      7.349327
  H     -10.317255      0.035281      5.734747
  H     -11.348070     -0.398452      7.116063
  H     -10.217555     -2.619336      7.303101
  H     -10.892813     -2.429370      5.680502
  H      -7.961151     -1.942495      6.461411
  H      -8.654054     -1.644309      4.847512
  H      -9.540069     -4.723872      6.813784
  H      -7.917303     -4.170235      7.304102
  H      -6.842756     -5.987336      6.280192
  H      -8.399977     -6.758448      6.592214
  H      -7.778207     -7.164148      4.244355
  H      -9.117778     -6.018400      4.245838
  H      -7.691707     -5.911401      1.821554
  H      -9.944944     -5.299475      2.096399
  H      -9.527984     -3.939310      3.150739
  H      -9.369758     -4.028896      0.084540
  H     -10.162470     -2.793502      1.085642
  H      -7.975603     -2.016775      1.933369
  H      -7.680417     -2.225792      0.196824
  H      -6.074421     -3.553308      2.014126
  H      -6.599200     -4.362087      0.540417
  H      -6.405952     -3.773651      5.232082
  H      -7.193386     -2.921788      3.883408
  H      -2.347431    -10.579630      9.760542
  H      -1.555428     -9.756043     11.122351
  H      -0.718052     -9.902923      9.561735
  H      -3.277053     -8.249436     10.070143
  H      -1.655733     -7.571905      9.877906
  H      -1.516119     -8.503098      7.559475
  H      -3.115761     -9.234369      7.740654
  H      -4.861535     -7.722200      8.561277
  H      -5.134160     -7.235522      6.873994
  H      -4.407428     -5.397336      9.223714
  H      -5.944084     -5.468074      8.357434
  H      -4.951857     -4.688935      6.292571
  H      -4.493901     -3.559282      7.594633
  H      -2.348166     -2.800669      6.276061
  H      -2.512403     -3.581045      9.192899
  H      -2.964569     -2.073879      8.398762
  H      -0.875069     -1.224464      9.182064
  H      -0.335564     -2.856785      9.597578
  H       1.115974     -2.374541      7.710716
  H      -0.176604     -1.507708      6.854404
  H      -0.108140     -4.513364      7.449259
  H      -0.180900     -3.782878      5.833668
  H      -2.262255     -5.595213      8.687956
  H      -1.280449     -6.215848      7.375830
  N      -4.531118     -2.422670      4.859179
  H      -5.357703     -1.914897      4.527511
  H      -3.749890     -1.761637      4.796406
  H      -4.681706     -2.578737      5.861948
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661803-Mc4V/orca E -6292.470250356004
  N      -3.132372     -3.558070      2.185966
  C      -2.927021     -4.559776      1.134876
  C      -2.368536     -5.833580      1.746589
  N      -3.258672     -6.274440      2.847487
  C      -4.420564     -7.021391      2.316000
  C      -5.581241     -6.898043      3.279698
  N      -5.761252     -5.495268      3.683945
  Mo     -4.011304     -4.447179      3.817044
  N      -2.847664     -5.138084      5.311834
  C      -1.846563     -6.102785      4.836921
  C      -2.519341     -7.060781      3.870231
  H      -1.409032     -6.720032      5.635724
  H      -0.993468     -5.600250      4.336773
  H      -3.249596     -7.657962      4.434141
  H      -1.801569     -7.746783      3.381682
  H      -6.468926     -7.305482      2.766039
  H      -5.416899     -7.553577      4.160764
  H      -4.699964     -6.555286      1.360998
  H      -4.151696     -8.078826      2.124144
  H      -2.233623     -4.230245      0.350177
  H      -3.872733     -4.782056      0.599923
  H      -1.381972     -5.618265      2.179915
  H      -2.255245     -6.645387      1.001489
  C      -0.353365     -1.181883     -3.518686
  C      -1.059251     -0.934921     -2.186910
  C      -1.948131     -2.127158     -1.794536
  N      -2.682002     -2.043237     -0.537526
  C      -3.711404     -1.016179     -0.504924
  C      -4.552399     -1.189300      0.751946
  C      -3.678025     -1.132214      2.002859
  C      -2.552191     -2.197085      1.979903
  C      -1.516535     -1.953827      3.127823
  C      -1.015702     -0.497105      3.335675
  C       0.472633     -0.617534      3.691877
  C       0.933734     -1.805058      2.840498
  C      -0.218417     -2.807260      2.994271
  C      -1.816901     -1.988085      0.633771
  C     -10.386044     -0.502301      6.521918
  C     -10.136091     -1.989414      6.276344
  C      -8.763594     -2.236870      5.654608
  N      -8.527374     -3.620728      5.270616
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  C      -8.065703     -6.120364      4.532479
  C      -7.194512     -5.102176      3.744722
  C      -7.750387     -4.966230      2.290675
  C      -9.236954     -4.522697      2.182720
  C      -9.294247     -3.586415      0.967734
  C      -7.954153     -2.845727      1.034884
  C      -6.958025     -3.945917      1.431260
  C      -7.286749     -3.763425      4.508635
  C      -1.689426     -9.734581     10.066324
  C      -2.285234     -8.408419      9.598161
  C      -2.490539     -8.378944      8.073246
  N      -3.095333     -7.182389      7.513154
  C      -4.522565     -7.007846      7.819733
  C      -4.823510     -5.580607      8.267436
  C      -4.312339     -4.582398      7.229951
  C      -2.833122     -4.822256      6.780793
  C      -1.983381     -3.546300      7.045772
  C      -2.145745     -2.863638      8.438109
  C      -0.756104     -2.280548      8.802619
  C       0.078802     -2.403183      7.516854
  C      -0.459169     -3.687456      6.883522
  C      -2.293234     -5.978679      7.650960
  H       0.282854     -0.332609     -3.806297
  H      -1.081756     -1.343540     -4.328710
  H       0.286504     -2.076827     -3.467491
  H      -1.672693     -0.021893     -2.254829
  H      -0.310976     -0.752679     -1.398416
  H      -2.686496     -2.297492     -2.598240
  H      -1.318362     -3.034908     -1.748293
  H      -3.279549      0.013431     -0.516474
  H      -4.331422     -1.118103     -1.410302
  H      -5.326970     -0.407129      0.792447
  H      -5.062591     -2.161296      0.708193
  H      -3.233595     -0.125517      2.081482
  H      -4.300954     -1.284970      2.889387
  H      -2.022015     -2.292300      4.043955
  H      -1.113463      0.078315      2.402343
  H      -1.596922      0.039092      4.100209
  H       1.037156      0.307551      3.502666
  H       0.591436     -0.864315      4.760417
  H       1.029436     -1.489721      1.787714
  H       1.905043     -2.216319      3.152011
  H      -0.069806     -3.392530      3.911811
  H      -0.271665     -3.534971      2.174457
  H      -1.019897     -2.734073      0.499538
  H      -1.301869     -1.005025      0.703136
  H      -9.628814     -0.078808      7.199753
  H     -10.345678      0.067974      5.581029
  H     -11.372547     -0.330478      6.975095
  H     -10.225161     -2.536900      7.227833
  H     -10.905500     -2.400773      5.602575
  H      -7.975467     -1.875054      6.362866
  H      -8.672689     -1.620843      4.743757
  H      -9.544355     -4.644275      6.790587
  H      -7.918580     -4.083532      7.259123
  H      -6.856657     -5.934598      6.288592
  H      -8.419820     -6.689224      6.607890
  H      -7.786677     -7.148984      4.271494
  H      -9.118871     -5.995201      4.240862
  H      -7.655976     -5.963976      1.831555
  H      -9.920505     -5.378399      2.086332
  H      -9.527386     -3.976547      3.093656
  H      -9.344998     -4.172035      0.033882
  H     -10.167418     -2.916285      0.983152
  H      -8.001355     -2.072604      1.821068
  H      -7.686200     -2.338314      0.096846
  H      -6.080427     -3.571833      1.983474
  H      -6.563275     -4.435532      0.527607
  H      -6.411957     -3.719545      5.182956
  H      -7.208496     -2.916671      3.810836
  H      -2.348193    -10.578014      9.806613
  H      -1.537752     -9.751976     11.155142
  H      -0.713834     -9.920759      9.590310
  H      -3.251019     -8.236254     10.102519
  H      -1.624590     -7.577511      9.894379
  H      -1.510210     -8.524196      7.582206
  H      -3.112682     -9.243195      7.780123
  H      -4.839299     -7.716903      8.604662
  H      -5.125238     -7.236629      6.918474
  H      -4.365597     -5.392934      9.252773
  H      -5.909921     -5.456934      8.400270
  H      -4.930952     -4.691706      6.324293
  H      -4.454999     -3.560608      7.617095
  H      -2.308172     -2.822871      6.278959
  H      -2.477666     -3.584347      9.199620
  H      -2.912743     -2.076966      8.398075
  H      -0.813182     -1.248723      9.177527
  H      -0.291603     -2.885116      9.597146
  H       1.161941     -2.424719      7.706345
  H      -0.122564     -1.548468      6.848784
  H      -0.084814     -4.551579      7.456393
  H      -0.152901     -3.827735      5.838910
  H      -2.224421     -5.608153      8.697075
  H      -1.261881     -6.239645      7.376826
  N      -4.532487     -2.434620      4.896858
  H      -5.365775     -1.931480      4.576331
  H      -3.756681     -1.769201      4.827797
  H      -4.671060     -2.596834      5.899529
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661803-Mc4V/orca E -6292.470217353110
  N      -3.114950     -3.564734      2.181475
  C      -2.900956     -4.568428      1.133263
  C      -2.346516     -5.841345      1.749447
  N      -3.242834     -6.280009      2.846445
  C      -4.404969     -7.023706      2.310335
  C      -5.567052     -6.902435      3.273057
  N      -5.745709     -5.500709      3.682667
  Mo     -3.994973     -4.451664      3.813490
  N      -2.830126     -5.139167      5.309811
  C      -1.833258     -6.110268      4.837179
  C      -2.508771     -7.067621      3.871989
  H      -1.398576     -6.727539      5.636768
  H      -0.977431     -5.612719      4.336870
  H      -3.242698     -7.660151      4.436026
  H      -1.793500     -7.757685      3.385587
  H      -6.454410     -7.306849      2.756210
  H      -5.404234     -7.561094      4.151854
  H      -4.682081     -6.553092      1.356795
  H      -4.137001     -8.080685      2.114707
  H      -2.201536     -4.239959      0.353579
  H      -3.841851     -4.791334      0.590407
  H      -1.361817     -5.626746      2.187337
  H      -2.230482     -6.654576      1.006381
  C      -0.395344     -1.137957     -3.536430
  C      -1.100663     -0.904746     -2.201908
  C      -1.966475     -2.112973     -1.807188
  N      -2.697067     -2.043242     -0.547422
  C      -3.745847     -1.035887     -0.510508
  C      -4.577868     -1.224690      0.749939
  C      -3.698901     -1.150032      1.996246
  C      -2.555993     -2.195269      1.970201
  C      -1.525507     -1.930991      3.117637
  C      -1.027682     -0.470276      3.303011
  C       0.459115     -0.582469      3.668785
  C       0.926385     -1.784625      2.841507
  C      -0.225528     -2.785284      3.006545
  C      -1.828868     -1.973235      0.621181
  C     -10.353558     -0.500488      6.538809
  C     -10.106794     -1.988346      6.294327
  C      -8.740197     -2.238250      5.660147
  N      -8.508324     -3.622966      5.276564
  C      -8.490118     -4.526792      6.431694
  C      -7.908596     -5.895546      6.041094
  C      -8.048351     -6.124876      4.540549
  C      -7.179347     -5.107611      3.749113
  C      -7.738532     -4.975470      2.296143
  C      -9.218492     -4.510109      2.190078
  C      -9.267535     -3.592305      0.961030
  C      -7.917767     -2.868352      1.013670
  C      -6.934635     -3.975673      1.423503
  C      -7.270202     -3.766917      4.511150
  C      -1.772216     -9.739148     10.094590
  C      -2.346111     -8.408403      9.612365
  C      -2.527449     -8.382157      8.084502
  N      -3.114531     -7.182684      7.511389
  C      -4.543899     -6.995398      7.799187
  C      -4.837116     -5.565807      8.244225
  C      -4.304719     -4.570309      7.214635
  C      -2.823698     -4.824484      6.780022
  C      -1.964773     -3.556222      7.055067
  C      -2.134814     -2.873082      8.446274
  C      -0.743654     -2.302611      8.824845
  C       0.102303     -2.430467      7.546811
  C      -0.440339     -3.709433      6.906982
  C      -2.304876     -5.984981      7.657738
  H       0.225078     -0.277544     -3.825484
  H      -1.123621     -1.311478     -4.344135
  H       0.260130     -2.021744     -3.488537
  H      -1.730532     -0.002690     -2.266598
  H      -0.352864     -0.709603     -1.416010
  H      -2.704419     -2.296272     -2.608440
  H      -1.320361     -3.009376     -1.763845
  H      -3.333522      0.001735     -0.524156
  H      -4.367683     -1.149681     -1.413222
  H      -5.367303     -0.457598      0.794122
  H      -5.069313     -2.206383      0.708969
  H      -3.270907     -0.135886      2.070409
  H      -4.315092     -1.310703      2.886637
  H      -2.036474     -2.252676      4.037144
  H      -1.122018      0.089446      2.359741
  H      -1.613318      0.078023      4.055514
  H       1.023357      0.339878      3.465900
  H       0.572776     -0.809837      4.742138
  H       1.028066     -1.488100      1.783823
  H       1.896333     -2.189021      3.166021
  H      -0.081481     -3.353702      3.935467
  H      -0.273264     -3.527944      2.200041
  H      -1.018833     -2.704315      0.483630
  H      -1.331384     -0.981074      0.689035
  H      -9.589938     -0.075790      7.208723
  H     -10.321098      0.067414      5.596162
  H     -11.335717     -0.326840      7.000606
  H     -10.186867     -2.534003      7.247499
  H     -10.882592     -2.400644      5.628453
  H      -7.945054     -1.875979      6.360370
  H      -8.657188     -1.623818      4.747312
  H      -9.519285     -4.639641      6.804612
  H      -7.889895     -4.082767      7.262113
  H      -6.840434     -5.942581      6.298653
  H      -8.407326     -6.689595      6.616146
  H      -7.770000     -7.153759      4.280376
  H      -9.101451     -6.000863      4.248912
  H      -7.661453     -5.978798      1.845800
  H      -9.916582     -5.355977      2.111967
  H      -9.494560     -3.944608      3.093612
  H      -9.327866     -4.192181      0.036822
  H     -10.132102     -2.911009      0.967609
  H      -7.952649     -2.083135      1.788591
  H      -7.645512     -2.377752      0.067864
  H      -6.052774     -3.605276      1.971059
  H      -6.545563     -4.480974      0.526126
  H      -6.393478     -3.721216      5.182684
  H      -7.194643     -2.920514      3.812806
  H      -2.436607    -10.576255      9.828697
  H      -1.636610     -9.753747     11.185577
  H      -0.791919     -9.938421      9.633731
  H      -3.317863     -8.223835     10.100660
  H      -1.681578     -7.583380      9.916257
  H      -1.541007     -8.536908      7.608853
  H      -3.151780     -9.242480      7.784468
  H      -4.876788     -7.701946      8.579619
  H      -5.136952     -7.218925      6.890397
  H      -4.389193     -5.383725      9.235257
  H      -5.923971     -5.432701      8.364145
  H      -4.915636     -4.669874      6.302680
  H      -4.440330     -3.547942      7.602833
  H      -2.275796     -2.829215      6.286269
  H      -2.481016     -3.590914      9.204165
  H      -2.894244     -2.079479      8.399163
  H      -0.795296     -1.271026      9.201169
  H      -0.291920     -2.912568      9.622665
  H       1.183423     -2.461111      7.746355
  H      -0.085677     -1.573224      6.878099
  H      -0.078410     -4.577005      7.482531
  H      -0.125486     -3.851498      5.865367
  H      -2.246621     -5.614120      8.704414
  H      -1.272207     -6.253804      7.397443
  N      -4.512806     -2.436059      4.890278
  H      -5.333472     -1.922029      4.554776
  H      -3.727695     -1.779751      4.839641
  H      -4.673711     -2.599610      5.889157
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661803-Mc4V/orca E -6292.470309660875
  N      -3.130785     -3.563130      2.173856
  C      -2.915260     -4.565381      1.124908
  C      -2.363129     -5.839816      1.739447
  N      -3.259068     -6.278848      2.836345
  C      -4.421582     -7.021193      2.299636
  C      -5.582529     -6.902256      3.264041
  N      -5.759570     -5.501620      3.677659
  Mo     -4.008361     -4.452268      3.806874
  N      -2.839124     -5.140511      5.300099
  C      -1.844687     -6.111972      4.823480
  C      -2.524249     -7.067954      3.859822
  H      -1.407799     -6.730039      5.620888
  H      -0.990318     -5.614403      4.320776
  H      -3.257965     -7.658892      4.425651
  H      -1.811485     -7.759220      3.371538
  H      -6.470315     -7.304907      2.746876
  H      -5.418180     -7.562976      4.140852
  H      -4.699358     -6.547699      1.347801
  H      -4.153829     -8.077604      2.100963
  H      -2.212887     -4.236152      0.347929
  H      -3.854586     -4.785956      0.578543
  H      -1.377745     -5.627696      2.176816
  H      -2.248996     -6.652264      0.995358
  C      -0.334461     -1.181768     -3.520894
  C      -1.050197     -0.936733     -2.194155
  C      -1.931969     -2.134735     -1.803744
  N      -2.673788     -2.053185     -0.551393
  C      -3.712605     -1.035178     -0.527893
  C      -4.559001     -1.211823      0.724756
  C      -3.692501     -1.143010      1.980048
  C      -2.559341     -2.198334      1.967193
  C      -1.538509     -1.941103      3.124209
  C      -1.053503     -0.479223      3.332849
  C       0.433002     -0.584002      3.701847
  C       0.913170     -1.771025      2.860469
  C      -0.231286     -2.783075      3.006548
  C      -1.816430     -1.986460      0.625246
  C     -10.352959     -0.516765      6.579131
  C     -10.111591     -2.003271      6.321610
  C      -8.746882     -2.252146      5.682632
  N      -8.521002     -3.633718      5.284194
  C      -8.508056     -4.549553      6.429589
  C      -7.935500     -5.918485      6.025505
  C      -8.068040     -6.129820      4.521749
  C      -7.193146     -5.106779      3.744369
  C      -7.748638     -4.955745      2.291847
  C      -9.230456     -4.496554      2.188669
  C      -9.282192     -3.568667      0.967704
  C      -7.938534     -2.834905      1.032673
  C      -6.948140     -3.937927      1.437256
  C      -7.281793     -3.773725      4.520094
  C      -1.735194     -9.714592     10.106845
  C      -2.314367     -8.388917      9.617297
  C      -2.502924     -8.374425      8.090204
  N      -3.099736     -7.182202      7.511777
  C      -4.528274     -7.001174      7.807058
  C      -4.826267     -5.571850      8.249074
  C      -4.306364     -4.576918      7.212684
  C      -2.826656     -4.823968      6.769882
  C      -1.973555     -3.550046      7.038519
  C      -2.133402     -2.871257      8.432984
  C      -0.741800     -2.294201      8.799052
  C       0.090655     -2.410799      7.511305
  C      -0.449827     -3.691152      6.872627
  C      -2.296140     -5.979145      7.647835
  H       0.297507     -0.328837     -3.806719
  H      -1.056561     -1.350614     -4.334966
  H       0.311308     -2.071985     -3.463590
  H      -1.670098     -0.028576     -2.267955
  H      -0.308080     -0.746551     -1.401797
  H      -2.663928     -2.313407     -2.611397
  H      -1.295520     -3.037434     -1.751002
  H      -3.289505     -0.001959     -0.540489
  H      -4.326549     -1.145404     -1.436347
  H      -5.340940     -0.436670      0.759168
  H      -5.059942     -2.188353      0.681324
  H      -3.255754     -0.132807      2.057134
  H      -4.319395     -1.296499      2.863906
  H      -2.051840     -2.280374      4.036005
  H      -1.149982      0.093989      2.398047
  H      -1.645788      0.052673      4.091766
  H       0.989992      0.345592      3.512960
  H       0.545290     -0.824532      4.772238
  H       1.017282     -1.459268      1.807495
  H       1.884785     -2.172054      3.183885
  H      -0.086597     -3.363837      3.927720
  H      -0.269950     -3.513896      2.188913
  H      -1.011029     -2.724544      0.498251
  H      -1.311834     -0.998215      0.694798
  H      -9.586862     -0.100360      7.251244
  H     -10.319951      0.058704      5.641240
  H     -11.333651     -0.343840      7.044023
  H     -10.191372     -2.556896      7.269982
  H     -10.889801     -2.407107      5.653508
  H      -7.949109     -1.900627      6.385219
  H      -8.662821     -1.628510      4.776158
  H      -9.537654     -4.659120      6.801828
  H      -7.905103     -4.117513      7.264202
  H      -6.869414     -5.977408      6.289185
  H      -8.444000     -6.715096      6.588178
  H      -7.792365     -7.156594      4.251370
  H      -9.119151     -5.999176      4.226361
  H      -7.665152     -5.951349      1.825898
  H      -9.924667     -5.344773      2.102905
  H      -9.510192     -3.940214      3.096519
  H      -9.333767     -4.161229      0.038324
  H     -10.152047     -2.894339      0.976418
  H      -7.983057     -2.056697      1.814066
  H      -7.665962     -2.333895      0.092516
  H      -6.074959     -3.565527      1.997007
  H      -6.546436     -4.428583      0.537484
  H      -6.406474     -3.737434      5.193780
  H      -7.202236     -2.919940      3.831222
  H      -2.399189    -10.555002      9.851033
  H      -1.593844     -9.720271     11.197086
  H      -0.757023     -9.915338      9.642405
  H      -3.284327     -8.202818     10.108356
  H      -1.650546     -7.560134      9.912070
  H      -1.518109     -8.527030      7.610778
  H      -3.123937     -9.240148      7.799194
  H      -4.852883     -7.706764      8.591677
  H      -5.125374     -7.231042      6.902587
  H      -4.372220     -5.384182      9.236199
  H      -5.912878     -5.444268      8.376193
  H      -4.922437     -4.682836      6.305017
  H      -4.445618     -3.554091      7.598070
  H      -2.298658     -2.823680      6.275070
  H      -2.468310     -3.592428      9.192646
  H      -2.897248     -2.081493      8.395274
  H      -0.795603     -1.264863      9.180922
  H      -0.277659     -2.905252      9.588788
  H       1.174042     -2.434375      7.698646
  H      -0.111114     -1.552309      6.848552
  H      -0.074776     -4.557972      7.440597
  H      -0.146018     -3.826955      5.826979
  H      -2.233111     -5.604382      8.692752
  H      -1.263832     -6.242963      7.381521
  N      -4.526395     -2.438439      4.888458
  H      -5.352093     -1.928634      4.559036
  H      -3.744741     -1.778556      4.831808
  H      -4.678907     -2.603058      5.888384
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661803-Mc4V/orca E -6292.470297280770
  N      -3.128475     -3.556529      2.167688
  C      -2.909871     -4.559858      1.120927
  C      -2.359508     -5.832873      1.740210
  N      -3.258146     -6.269815      2.835950
  C      -4.417243     -7.015098      2.295746
  C      -5.583824     -6.894881      3.253023
  N      -5.761767     -5.494043      3.665405
  Mo     -4.011880     -4.442577      3.799914
  N      -2.846337     -5.126646      5.298414
  C      -1.849191     -6.097401      4.827295
  C      -2.524889     -7.055952      3.863202
  H      -1.414736     -6.713386      5.628415
  H      -0.993499     -5.599783      4.326753
  H      -3.259247     -7.646667      4.428579
  H      -1.809678     -7.747381      3.378479
  H      -6.468663     -7.296327      2.729861
  H      -5.425553     -7.556086      4.130726
  H      -4.690164     -6.544430      1.341131
  H      -4.147389     -8.071867      2.101525
  H      -2.203816     -4.232090      0.346373
  H      -3.847182     -4.781043      0.571074
  H      -1.375269     -5.619289      2.179466
  H      -2.243090     -6.646987      0.998184
  C      -0.324247     -1.208736     -3.531307
  C      -1.036753     -0.954611     -2.204418
  C      -1.924757     -2.146171     -1.808175
  N      -2.664424     -2.055656     -0.555125
  C      -3.697208     -1.031292     -0.533764
  C      -4.543039     -1.198386      0.720705
  C      -3.674098     -1.132402      1.974846
  C      -2.547701     -2.195627      1.962655
  C      -1.521703     -1.946994      3.117806
  C      -1.017329     -0.490752      3.320015
  C       0.468089     -0.613485      3.687969
  C       0.931761     -1.809655      2.850171
  C      -0.225464     -2.806297      3.001847
  C      -1.805207     -1.989018      0.620099
  C     -10.350360     -0.545503      6.632121
  C     -10.103618     -2.029805      6.366512
  C      -8.745463     -2.268266      5.709695
  N      -8.517592     -3.646234      5.299204
  C      -8.486365     -4.569786      6.437969
  C      -7.920323     -5.935818      6.014859
  C      -8.066865     -6.131095      4.510312
  C      -7.196198     -5.102337      3.736756
  C      -7.755178     -4.943595      2.286214
  C      -9.241053     -4.496959      2.188084
  C      -9.302591     -3.562651      0.972440
  C      -7.966311     -2.815646      1.041555
  C      -6.964578     -3.910467      1.440558
  C      -7.286077     -3.774153      4.520431
  C      -1.726863     -9.704652     10.096940
  C      -2.309942     -8.380880      9.606612
  C      -2.494819     -8.366146      8.078972
  N      -3.098070     -7.176940      7.500400
  C      -4.528730     -7.005525      7.792975
  C      -4.837298     -5.580446      8.241554
  C      -4.322738     -4.577393      7.210474
  C      -2.840834     -4.813749      6.768114
  C      -1.995393     -3.535693      7.040946
  C      -2.178486     -2.847236      8.427909
  C      -0.793233     -2.267205      8.812916
  C       0.059521     -2.390097      7.539056
  C      -0.468985     -3.675204      6.899744
  C      -2.301974     -5.969059      7.640405
  H       0.312162     -0.360363     -3.821140
  H      -1.048542     -1.376549     -4.343749
  H       0.316584     -2.102451     -3.471425
  H      -1.651680     -0.043231     -2.280831
  H      -0.292333     -0.765701     -1.413815
  H      -2.658948     -2.323743     -2.614115
  H      -1.293256     -3.052239     -1.752850
  H      -3.267700     -0.000747     -0.550568
  H      -4.313140     -1.141051     -1.440990
  H      -5.319335     -0.417480      0.754118
  H      -5.051339     -2.171490      0.680730
  H      -3.230985     -0.124841      2.049347
  H      -4.300873     -1.280262      2.859380
  H      -2.037983     -2.276545      4.031305
  H      -1.107254      0.079907      2.382926
  H      -1.601823      0.051975      4.077455
  H       1.036927      0.308165      3.495032
  H       0.578299     -0.851700      4.759229
  H       1.038374     -1.503256      1.795803
  H       1.898632     -2.221993      3.173858
  H      -0.086721     -3.384998      3.925274
  H      -0.274647     -3.540002      2.187247
  H      -1.002488     -2.730150      0.493748
  H      -1.297328     -1.002048      0.687414
  H      -9.578323     -0.126955      7.296184
  H     -10.332185      0.033106      5.695683
  H     -11.326309     -0.379950      7.109701
  H     -10.168226     -2.587136      7.313960
  H     -10.887711     -2.435777      5.706535
  H      -7.940876     -1.917802      6.405012
  H      -8.675077     -1.638229      4.806436
  H      -9.510005     -4.682042      6.825675
  H      -7.870081     -4.143349      7.265879
  H      -6.851950     -6.000029      6.268295
  H      -8.425762     -6.737343      6.573373
  H      -7.796480     -7.155887      4.226891
  H      -9.120157     -5.993690      4.225352
  H      -7.663339     -5.934025      1.810671
  H      -9.928016     -5.350749      2.098630
  H      -9.524710     -3.948522      3.099605
  H      -9.348360     -4.150601      0.039692
  H     -10.179215     -2.897062      0.985158
  H      -8.018880     -2.041896      1.826929
  H      -7.698395     -2.307062      0.104090
  H      -6.097381     -3.532105      2.005788
  H      -6.554649     -4.390020      0.538521
  H      -6.403754     -3.735096      5.184898
  H      -7.220529     -2.916139      3.834996
  H      -2.387238    -10.547454      9.839334
  H      -1.587868     -9.710071     11.187570
  H      -0.746890     -9.901339      9.634403
  H      -3.282032     -8.198628     10.095035
  H      -1.650001     -7.549730      9.903605
  H      -1.507944     -8.511995      7.601657
  H      -3.109820     -9.235453      7.785708
  H      -4.851280     -7.717258      8.572930
  H      -5.122161     -7.234456      6.885760
  H      -4.385502     -5.394413      9.230072
  H      -5.924948     -5.460794      8.367959
  H      -4.937161     -4.682702      6.301674
  H      -4.468750     -3.557220      7.600689
  H      -2.310226     -2.815754      6.266895
  H      -2.525939     -3.562971      9.187153
  H      -2.941577     -2.057723      8.371846
  H      -0.853817     -1.235827      9.188468
  H      -0.341173     -2.873863      9.613078
  H       1.139939     -2.410980      7.743535
  H      -0.133085     -1.535785      6.868032
  H      -0.101323     -4.538045      7.478756
  H      -0.148897     -3.816782      5.859550
  H      -2.240188     -5.598319      8.686709
  H      -1.268294     -6.225396      7.370661
  N      -4.536066     -2.425916      4.875464
  H      -5.377131     -1.932801      4.559977
  H      -3.766550     -1.754466      4.793992
  H      -4.662552     -2.583564      5.880248
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661803-Mc4V/orca E -6292.470334626661
  N      -3.122326     -3.563157      2.176460
  C      -2.904161     -4.564685      1.127823
  C      -2.357133     -5.840017      1.745133
  N      -3.257696     -6.277381      2.839196
  C      -4.417990     -7.019620      2.297443
  C      -5.584028     -6.899851      3.255712
  N      -5.760630     -5.499490      3.670017
  Mo     -4.009141     -4.450382      3.805991
  N      -2.844537     -5.138396      5.303440
  C      -1.849574     -6.111046      4.831488
  C      -2.526583     -7.066670      3.865621
  H      -1.416835     -6.729100      5.631866
  H      -0.992423     -5.614637      4.332298
  H      -3.262430     -7.656991      4.429432
  H      -1.812477     -7.758530      3.379919
  H      -6.469607     -7.300071      2.732829
  H      -5.425634     -7.562070      4.132581
  H      -4.690464     -6.546140      1.344044
  H      -4.149622     -8.076305      2.100690
  H      -2.196298     -4.236936      0.355046
  H      -3.841053     -4.782800      0.576092
  H      -1.372910     -5.629554      2.185922
  H      -2.241674     -6.652977      1.001699
  C      -0.356883     -1.178209     -3.528144
  C      -1.064950     -0.934018     -2.197080
  C      -1.943416     -2.132824     -1.801557
  N      -2.678308     -2.051767     -0.545086
  C      -3.718114     -1.034705     -0.516074
  C      -4.557186     -1.211350      0.741536
  C      -3.682829     -1.142303      1.991551
  C      -2.550009     -2.198357      1.971884
  C      -1.521430     -1.945947      3.123576
  C      -1.029527     -0.486122      3.330762
  C       0.458486     -0.597075      3.691643
  C       0.929347     -1.784396      2.845407
  C      -0.217838     -2.792502      2.997058
  C      -1.814462     -1.983552      0.626744
  C     -10.349816     -0.520469      6.586054
  C     -10.106895     -2.007202      6.331177
  C      -8.745536     -2.254753      5.684529
  N      -8.519729     -3.636041      5.284182
  C      -8.497802     -4.552181      6.429180
  C      -7.929897     -5.921502      6.019233
  C      -8.067712     -6.128088      4.515428
  C      -7.194343     -5.104801      3.737669
  C      -7.750832     -4.953212      2.285541
  C      -9.230987     -4.489257      2.182630
  C      -9.280545     -3.565449      0.958563
  C      -7.934920     -2.834884      1.021281
  C      -6.947186     -3.938968      1.429521
  C      -7.283767     -3.772521      4.513972
  C      -1.733167     -9.706953     10.115075
  C      -2.312649     -8.383282      9.620442
  C      -2.497449     -8.373019      8.092803
  N      -3.098115     -7.184305      7.510275
  C      -4.528335     -7.008545      7.802899
  C      -4.832872     -5.582040      8.249425
  C      -4.316605     -4.581934      7.216399
  C      -2.835969     -4.823116      6.772653
  C      -1.986469     -3.546804      7.041571
  C      -2.149822     -2.866731      8.435083
  C      -0.759336     -2.288472      8.803449
  C       0.074857     -2.403140      7.516612
  C      -0.462210     -3.684697      6.877439
  C      -2.299114     -5.977911      7.646728
  H       0.272896     -0.324733     -3.817444
  H      -1.083690     -1.347322     -4.338060
  H       0.289832     -2.068086     -3.474851
  H      -1.686019     -0.026292     -2.266948
  H      -0.318186     -0.743380     -1.409114
  H      -2.679805     -2.312275     -2.605062
  H      -1.305837     -3.034988     -1.752330
  H      -3.295901     -0.001135     -0.531734
  H      -4.337182     -1.146039     -1.420964
  H      -5.339098     -0.436324      0.780573
  H      -5.058355     -2.188155      0.701300
  H      -3.245379     -0.132212      2.065589
  H      -4.304293     -1.295058      2.879143
  H      -2.030694     -2.284589      4.037766
  H      -1.128977      0.088551      2.397097
  H      -1.615522      0.047457      4.093521
  H       1.017965      0.330806      3.501283
  H       0.575484     -0.840039      4.761135
  H       1.028287     -1.471421      1.792212
  H       1.901523     -2.189356      3.162421
  H      -0.069373     -3.375000      3.916538
  H      -0.264163     -3.522089      2.178606
  H      -1.007785     -2.719395      0.494769
  H      -1.312048     -0.993843      0.694720
  H      -9.579998     -0.100366      7.251701
  H     -10.324516      0.052218      5.646152
  H     -11.327709     -0.348457      7.057307
  H     -10.179560     -2.558587      7.281519
  H     -10.888235     -2.414344      5.668664
  H      -7.944116     -1.902790      6.382786
  H      -8.666962     -1.630686      4.777773
  H      -9.524293     -4.660787      6.810312
  H      -7.887325     -4.120710      7.258767
  H      -6.863198     -5.984257      6.280123
  H      -8.439039     -6.718740      6.580503
  H      -7.795091     -7.154823      4.241093
  H      -9.119642     -5.994168      4.223939
  H      -7.671501     -5.949566      1.820302
  H      -9.928717     -5.335096      2.101270
  H      -9.507718     -3.928601      3.088908
  H      -9.333577     -4.161337      0.031239
  H     -10.148683     -2.888783      0.964843
  H      -7.977698     -2.053902      1.800102
  H      -7.660479     -2.337548      0.079670
  H      -6.074165     -3.566872      1.990067
  H      -6.544815     -4.432314      0.531535
  H      -6.405486     -3.733773      5.183975
  H      -7.210178     -2.918043      3.824999
  H      -2.395885    -10.548807      9.860458
  H      -1.593877     -9.709190     11.205669
  H      -0.753845     -9.907954      9.653031
  H      -3.284289     -8.196698     10.108111
  H      -1.650647     -7.552867      9.914868
  H      -1.510995     -8.522687      7.615854
  H      -3.114427     -9.241853      7.802312
  H      -4.852573     -7.718286      8.583929
  H      -5.122544     -7.237338      6.896154
  H      -4.379789     -5.395744      9.237309
  H      -5.920099     -5.459468      8.376454
  H      -4.932757     -4.686569      6.308697
  H      -4.459105     -3.560824      7.605340
  H      -2.312436     -2.822006      6.276666
  H      -2.486180     -3.586947      9.195119
  H      -2.913844     -2.077157      8.394698
  H      -0.814770     -1.259517      9.186340
  H      -0.295495     -2.899913      9.593157
  H       1.158135     -2.424526      7.705236
  H      -0.127882     -1.544898      6.853605
  H      -0.085702     -4.550697      7.445932
  H      -0.157249     -3.819985      5.831866
  H      -2.235230     -5.604951      8.692171
  H      -1.266325     -6.237078      7.376459
  N      -4.530357     -2.435890      4.886431
  H      -5.362201     -1.933098      4.561843
  H      -3.753776     -1.770870      4.821018
  H      -4.673421     -2.598205      5.888268
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661803-Mc4V/orca E -6292.470326863396
  N      -3.124447     -3.563847      2.170723
  C      -2.906520     -4.565183      1.121720
  C      -2.359905     -5.841066      1.737715
  N      -3.258881     -6.278204      2.833002
  C      -4.421164     -7.019491      2.294361
  C      -5.583001     -6.901641      3.258293
  N      -5.759467     -5.501768      3.673970
  Mo     -4.007593     -4.451324      3.802260
  N      -2.837591     -5.138760      5.296143
  C      -1.845120     -6.112690      4.821108
  C      -2.525701     -7.067914      3.857515
  H      -1.410063     -6.730946      5.619523
  H      -0.989207     -5.616926      4.319157
  H      -3.260521     -7.657528      4.423294
  H      -1.813688     -7.760291      3.369683
  H      -6.470654     -7.303099      2.739883
  H      -5.419212     -7.563547      4.134288
  H      -4.697671     -6.543990      1.343117
  H      -4.153371     -8.075689      2.094503
  H      -2.198283     -4.237565      0.349324
  H      -3.843218     -4.782411      0.569506
  H      -1.374811     -5.631824      2.177087
  H      -2.246351     -6.653912      0.993967
  C      -0.336582     -1.171055     -3.523169
  C      -1.049954     -0.929321     -2.194600
  C      -1.931201     -2.128112     -1.805509
  N      -2.671475     -2.048928     -0.552169
  C      -3.710703     -1.031367     -0.526147
  C      -4.555662     -1.210129      0.727061
  C      -3.687466     -1.143062      1.981240
  C      -2.553930     -2.198097      1.965748
  C      -1.531891     -1.942805      3.121737
  C      -1.040487     -0.482637      3.327164
  C       0.445735     -0.593245      3.695372
  C       0.920081     -1.783505      2.855281
  C      -0.228312     -2.790496      3.004442
  C      -1.812632     -1.983382      0.623460
  C     -10.341916     -0.513963      6.584527
  C     -10.102119     -2.001321      6.330948
  C      -8.740903     -2.252404      5.685454
  N      -8.517536     -3.634642      5.287219
  C      -8.498804     -4.548880      6.433817
  C      -7.929936     -5.919229      6.028237
  C      -8.064409     -6.130293      4.524873
  C      -7.193054     -5.107458      3.744438
  C      -7.753477     -4.957744      2.293819
  C      -9.237684     -4.506389      2.194688
  C      -9.297841     -3.582322      0.971511
  C      -7.959068     -2.839521      1.033066
  C      -6.960467     -3.934991      1.438291
  C      -7.280524     -3.774471      4.519368
  C      -1.743438     -9.703375     10.120614
  C      -2.319209     -8.380296      9.620413
  C      -2.497153     -8.373312      8.092039
  N      -3.094768     -7.185626      7.504078
  C      -4.525691     -7.008050      7.791664
  C      -4.829258     -5.581511      8.238522
  C      -4.309365     -4.581043      7.207586
  C      -2.828826     -4.824542      6.766095
  C      -1.978416     -3.549426      7.037710
  C      -2.149530     -2.865809      8.428508
  C      -0.760308     -2.289781      8.804775
  C       0.081847     -2.408684      7.523622
  C      -0.453469     -3.690628      6.883965
  C      -2.295785     -5.979479      7.642395
  H       0.295352     -0.317695     -3.807821
  H      -1.060030     -1.337454     -4.336559
  H       0.308915     -2.061708     -3.469337
  H      -1.669753     -0.020802     -2.264849
  H      -0.306385     -0.741214     -1.403089
  H      -2.664117     -2.305292     -2.612627
  H      -1.294762     -3.030990     -1.755341
  H      -3.287893      0.001972     -0.537809
  H      -4.325445     -1.140578     -1.434197
  H      -5.337809     -0.435290      0.763706
  H      -5.056434     -2.186705      0.682815
  H      -3.250553     -0.132969      2.058800
  H      -4.313027     -1.296755      2.865884
  H      -2.046831     -2.277941      4.034163
  H      -1.135541      0.089788      2.391716
  H      -1.629721      0.053170      4.085777
  H       1.006529      0.333723      3.504817
  H       0.557472     -0.832860      4.766064
  H       1.024374     -1.473896      1.801667
  H       1.890463     -2.187880      3.178276
  H      -0.084945     -3.370253      3.926370
  H      -0.271151     -3.522636      2.188154
  H      -1.006537     -2.720231      0.494023
  H      -1.308640     -0.994772      0.694208
  H      -9.571257     -0.094803      7.249700
  H     -10.315514      0.057837      5.644196
  H     -11.319293     -0.339487      7.055775
  H     -10.176603     -2.552017      7.281477
  H     -10.883802     -2.407147      5.668111
  H      -7.939212     -1.901200      6.383769
  H      -8.660424     -1.629795      4.777881
  H      -9.526200     -4.656335      6.812680
  H      -7.890668     -4.115761      7.264150
  H      -6.864021     -5.981028      6.292260
  H      -8.440133     -6.715135      6.590359
  H      -7.788988     -7.157141      4.253794
  H      -9.116248     -6.000232      4.231422
  H      -7.666498     -5.952510      1.826644
  H      -9.928628     -5.357870      2.114861
  H      -9.516800     -3.948455      3.101850
  H      -9.346587     -4.178065      0.043917
  H     -10.172217     -2.913882      0.979442
  H      -8.007972     -2.060078      1.813047
  H      -7.690495     -2.338191      0.091941
  H      -6.090383     -3.555373      1.998265
  H      -6.554549     -4.423060      0.539076
  H      -6.403431     -3.737668      5.191061
  H      -7.203120     -2.920501      3.830280
  H      -2.406064    -10.545022      9.865364
  H      -1.608546     -9.703209     11.211695
  H      -0.762529     -9.906719      9.663137
  H      -3.292855     -8.191407     10.103061
  H      -1.657865     -7.549862      9.916066
  H      -1.508822     -8.524589      7.619638
  H      -3.113291     -9.242404      7.800742
  H      -4.853473     -7.718069      8.570833
  H      -5.116880     -7.235346      6.882685
  H      -4.378077     -5.396854      9.227561
  H      -5.916568     -5.457696      8.363193
  H      -4.924557     -4.683082      6.298930
  H      -4.450070     -3.560114      7.597602
  H      -2.297683     -2.825669      6.269203
  H      -2.492804     -3.583176      9.188067
  H      -2.911406     -2.074625      8.381040
  H      -0.815989     -1.260110      9.185507
  H      -0.302873     -2.900775      9.598496
  H       1.163794     -2.431584      7.719216
  H      -0.115037     -1.551522      6.857599
  H      -0.082441     -4.555830      7.457124
  H      -0.141883     -3.829196      5.841010
  H      -2.235400     -5.606120      8.687882
  H      -1.262180     -6.238816      7.376244
  N      -4.525495     -2.438978      4.886743
  H      -5.346123     -1.925233      4.550923
  H      -3.741030     -1.781702      4.840107
  H      -4.688469     -2.605664      5.884751
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661803-Mc4V/orca E -6292.470344990768
  N      -3.123535     -3.564003      2.170327
  C      -2.903610     -4.565079      1.121674
  C      -2.358637     -5.840986      1.739174
  N      -3.260017     -6.277794      2.832667
  C      -4.420835     -7.018858      2.290589
  C      -5.585773     -6.900691      3.250515
  N      -5.761830     -5.501178      3.667475
  Mo     -4.010091     -4.451199      3.800362
  N      -2.843196     -5.138743      5.296717
  C      -1.850176     -6.113006      4.823771
  C      -2.529281     -7.067879      3.858713
  H      -1.417440     -6.731612      5.623360
  H      -0.992863     -5.617643      4.323709
  H      -3.265453     -7.657132      4.423167
  H      -1.816531     -7.760698      3.372468
  H      -6.472039     -7.300126      2.728205
  H      -5.425968     -7.564247      4.126072
  H      -4.694069     -6.543255      1.338451
  H      -4.152744     -8.075175      2.091635
  H      -2.193028     -4.237772      0.351192
  H      -3.838970     -4.781920      0.566952
  H      -1.374457     -5.631666      2.180560
  H      -2.243518     -6.653969      0.995759
  C      -0.342023     -1.176366     -3.526597
  C      -1.053575     -0.932903     -2.197315
  C      -1.934270     -2.131239     -1.805435
  N      -2.672525     -2.050695     -0.550935
  C      -3.711559     -1.032857     -0.523987
  C      -4.554343     -1.210196      0.730974
  C      -3.683755     -1.142771      1.983634
  C      -2.551234     -2.198980      1.966556
  C      -1.526699     -1.946318      3.121304
  C      -1.032105     -0.487224      3.326851
  C       0.454611     -0.600855      3.692265
  C       0.925166     -1.791675      2.850785
  C      -0.224927     -2.796506      3.001644
  C      -1.811867     -1.984198      0.623304
  C     -10.341670     -0.529593      6.608566
  C     -10.101052     -2.015602      6.347626
  C      -8.741803     -2.262125      5.696207
  N      -8.518391     -3.642212      5.290227
  C      -8.495319     -4.562319      6.432059
  C      -7.930926     -5.931554      6.016414
  C      -8.068657     -6.131978      4.511918
  C      -7.195334     -5.106386      3.737302
  C      -7.752480     -4.949398      2.286112
  C      -9.233763     -4.489053      2.185236
  C      -9.286024     -3.562255      0.963690
  C      -7.943191     -2.827033      1.029697
  C      -6.951635     -3.928818      1.435140
  C      -7.283293     -3.776798      4.518145
  C      -1.740266     -9.692474     10.131034
  C      -2.317310     -8.371256      9.627274
  C      -2.496478     -8.368982      8.098982
  N      -3.096248     -7.183732      7.508103
  C      -4.527153     -7.007228      7.797101
  C      -4.831910     -5.580684      8.242825
  C      -4.315129     -4.581300      7.209389
  C      -2.834644     -4.822927      6.766158
  C      -1.985897     -3.546126      7.035636
  C      -2.156027     -2.862055      8.426390
  C      -0.766855     -2.284781      8.800934
  C       0.073396     -2.402047      7.518385
  C      -0.460898     -3.684854      6.879491
  C      -2.298358     -5.976240      7.642619
  H       0.289458     -0.323283     -3.813220
  H      -1.066639     -1.343888     -4.338761
  H       0.303629     -2.066930     -3.472441
  H      -1.673528     -0.024490     -2.267919
  H      -0.308872     -0.743784     -1.407071
  H      -2.668553     -2.309256     -2.611158
  H      -1.297723     -3.034068     -1.755328
  H      -3.288478      0.000367     -0.537412
  H      -4.328016     -1.142821     -1.430807
  H      -5.335999     -0.434874      0.768473
  H      -5.055769     -2.186654      0.688420
  H      -3.245910     -0.132971      2.059803
  H      -4.307877     -1.295624      2.869393
  H      -2.040752     -2.281206      4.034222
  H      -1.127777      0.085983      2.391934
  H      -1.618951      0.049179      4.086951
  H       1.016855      0.325140      3.501043
  H       0.567855     -0.841164      4.762691
  H       1.028190     -1.481867      1.797081
  H       1.895347     -2.198088      3.171942
  H      -0.081040     -3.376709      3.923261
  H      -0.270504     -3.528411      2.185256
  H      -1.005583     -2.720688      0.492893
  H      -1.308370     -0.995217      0.693110
  H      -9.569212     -0.112514      7.273016
  H     -10.319007      0.046296      5.670605
  H     -11.317720     -0.358328      7.083814
  H     -10.171486     -2.570527      7.296032
  H     -10.884640     -2.419403      5.685760
  H      -7.938010     -1.913705      6.393495
  H      -8.665071     -1.634900      4.791494
  H      -9.520993     -4.669987      6.815547
  H      -7.882118     -4.134466      7.261471
  H      -6.864646     -5.998389      6.278076
  H      -8.442533     -6.729885      6.573841
  H      -7.796874     -7.157836      4.233600
  H      -9.120569     -5.996446      4.221153
  H      -7.670541     -5.943270      1.816024
  H      -9.929664     -5.336237      2.102533
  H      -9.511344     -3.931213      3.092959
  H      -9.336068     -4.155947      0.034811
  H     -10.156628     -2.888840      0.971015
  H      -7.989577     -2.048777      1.811028
  H      -7.669675     -2.325502      0.090059
  H      -6.081191     -3.555273      1.998678
  H      -6.545678     -4.416947      0.535970
  H      -6.404478     -3.741070      5.187631
  H      -7.209571     -2.919772      3.832416
  H      -2.402553    -10.535344      9.878820
  H      -1.604543     -9.688861     11.222044
  H      -0.759547     -9.896436      9.673354
  H      -3.290787     -8.181480     10.109980
  H      -1.656222     -7.539529      9.919924
  H      -1.508337     -8.520275      7.626152
  H      -3.111765     -9.239722      7.810763
  H      -4.853313     -7.716917      8.577242
  H      -5.119322     -7.235891      6.889009
  H      -4.378987     -5.394049      9.230721
  H      -5.919158     -5.458006      8.369414
  H      -4.931251     -4.686253      6.301743
  H      -4.457359     -3.559908      7.597673
  H      -2.307704     -2.823424      6.267189
  H      -2.497965     -3.579350      9.186665
  H      -2.918499     -2.071366      8.379364
  H      -0.823062     -1.255377      9.182418
  H      -0.307527     -2.895864      9.593537
  H       1.155736     -2.423236      7.712198
  H      -0.126041     -1.545069      6.852819
  H      -0.087434     -4.549464      7.451996
  H      -0.150838     -3.822835      5.835903
  H      -2.235934     -5.601362      8.687435
  H      -1.265100     -6.234878      7.374060
  N      -4.530660     -2.437583      4.882929
  H      -5.360883     -1.933396      4.556409
  H      -3.753176     -1.773281      4.821055
  H      -4.677136     -2.600848      5.884068
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661803-Mc4V/orca E -6292.470343821878
  N      -3.121915     -3.562694      2.173253
  C      -2.902882     -4.563372      1.124154
  C      -2.358503     -5.839666      1.741419
  N      -3.259296     -6.275995      2.835656
  C      -4.420394     -7.017418      2.294618
  C      -5.584838     -6.899169      3.255224
  N      -5.761088     -5.499481      3.671436
  Mo     -4.009117     -4.449309      3.803307
  N      -2.841135     -5.136758      5.299029
  C      -1.848088     -6.110767      4.826037
  C      -2.527403     -7.065781      3.861283
  H      -1.415232     -6.729276      5.625872
  H      -0.990898     -5.615312      4.325795
  H      -3.262853     -7.655511      4.426220
  H      -1.814595     -7.758227      3.374524
  H      -6.471287     -7.299215      2.733703
  H      -5.424272     -7.562236      4.131053
  H      -4.694262     -6.542048      1.342518
  H      -4.152261     -8.073789      2.095841
  H      -2.191759     -4.236458      0.353890
  H      -3.838351     -4.779387      0.569249
  H      -1.373904     -5.630847      2.182146
  H      -2.244290     -6.652753      0.997949
  C      -0.349583     -1.181270     -3.528876
  C      -1.059618     -0.936251     -2.199052
  C      -1.938114     -2.135052     -1.803608
  N      -2.674840     -2.053050     -0.548274
  C      -3.715022     -1.036300     -0.521891
  C      -4.555963     -1.211899      0.734601
  C      -3.683616     -1.141817      1.985957
  C      -2.550431     -2.197375      1.968820
  C      -1.524445     -1.944001      3.122268
  C      -1.031980     -0.484251      3.328530
  C       0.455497     -0.595761      3.691553
  C       0.926752     -1.784754      2.847866
  C      -0.221354     -2.791779      2.999453
  C      -1.812772     -1.983202      0.624692
  C     -10.343668     -0.517473      6.591664
  C     -10.103164     -2.004484      6.336287
  C      -8.743091     -2.253731      5.687665
  N      -8.519422     -3.635307      5.286715
  C      -8.497376     -4.551371      6.431847
  C      -7.932133     -5.921894      6.021534
  C      -8.068110     -6.127670      4.517571
  C      -7.194726     -5.104465      3.739956
  C      -7.752108     -4.951877      2.288319
  C      -9.233845     -4.493283      2.186309
  C      -9.287131     -3.569366      0.962607
  C      -7.944965     -2.832750      1.026794
  C      -6.952323     -3.932705      1.434590
  C      -7.283343     -3.772585      4.516566
  C      -1.736570     -9.699222     10.125074
  C      -2.314548     -8.378137      9.622017
  C      -2.489499     -8.373557      8.093226
  N      -3.090561     -7.188598      7.502666
  C      -4.522691     -7.015684      7.788576
  C      -4.831414     -5.591846      8.240423
  C      -4.315171     -4.586719      7.212251
  C      -2.833985     -4.824561      6.768969
  C      -1.986809     -3.547354      7.041967
  C      -2.155509     -2.868884      8.435692
  C      -0.766395     -2.291467      8.810241
  C       0.071530     -2.401758      7.525540
  C      -0.461829     -3.682829      6.882329
  C      -2.295395     -5.979682      7.641389
  H       0.280334     -0.327844     -3.818030
  H      -1.075105     -1.351361     -4.339740
  H       0.297415     -2.070851     -3.473923
  H      -1.680944     -0.028817     -2.270528
  H      -0.314050     -0.744547     -1.410209
  H      -2.673253     -2.315663     -2.608005
  H      -1.300238     -3.036916     -1.752623
  H      -3.293096     -0.002622     -0.538030
  H      -4.332600     -1.148786     -1.427663
  H      -5.338049     -0.436968      0.771809
  H      -5.056930     -2.188769      0.694474
  H      -3.246293     -0.131604      2.059897
  H      -4.306268     -1.293623      2.872871
  H      -2.036392     -2.280804      4.035643
  H      -1.130119      0.089832      2.394379
  H      -1.618546      0.050393      4.090137
  H       1.015896      0.331451      3.500638
  H       0.570733     -0.837233      4.761543
  H       1.027502     -1.473509      1.794338
  H       1.898211     -2.189834      3.166940
  H      -0.074817     -3.372898      3.920113
  H      -0.267077     -3.522781      2.182212
  H      -1.005334     -2.718495      0.494459
  H      -1.310948     -0.993181      0.692520
  H      -9.571763     -0.098188      7.255424
  H     -10.319940      0.055089      5.651654
  H     -11.320177     -0.344265      7.065345
  H     -10.175117     -2.556075      7.286564
  H     -10.885983     -2.410349      5.674733
  H      -7.940165     -1.903228      6.384935
  H      -8.664798     -1.629664      4.780875
  H      -9.523449     -4.657912      6.814633
  H      -7.885195     -4.120341      7.260403
  H      -6.866266     -5.987542      6.284989
  H      -8.444270     -6.718538      6.580928
  H      -7.795575     -7.154414      4.243069
  H      -9.119869     -5.993669      4.225335
  H      -7.669273     -5.946947      1.820928
  H      -9.928969     -5.341337      2.105766
  H      -9.512010     -3.933540      3.092761
  H      -9.336762     -4.165278      0.035087
  H     -10.158367     -2.896701      0.968479
  H      -7.992050     -2.052819      1.806455
  H      -7.671928     -2.333016      0.086046
  H      -6.081988     -3.556933      1.996928
  H      -6.546197     -4.422639      0.536460
  H      -6.405404     -3.735101      5.187174
  H      -7.208511     -2.917645      3.828280
  H      -2.396676    -10.542856      9.869586
  H      -1.603797     -9.697280     11.216483
  H      -0.754217     -9.900593      9.669688
  H      -3.289764     -8.190767     10.102192
  H      -1.655745     -7.545748      9.917989
  H      -1.499731     -8.521658      7.622781
  H      -3.101965     -9.245239      7.801803
  H      -4.849758     -7.729962      8.564119
  H      -5.111779     -7.241003      6.877671
  H      -4.380440     -5.408800      9.229910
  H      -5.919155     -5.472108      8.365776
  H      -4.930530     -4.688094      6.303662
  H      -4.458999     -3.567395      7.605370
  H      -2.311262     -2.822216      6.276898
  H      -2.495526     -3.589394      9.193831
  H      -2.918897     -2.078789      8.392876
  H      -0.823228     -1.263912      9.196671
  H      -0.304706     -2.905669      9.599093
  H       1.154318     -2.421896      7.717138
  H      -0.130689     -1.542255      6.864025
  H      -0.085694     -4.549120      7.450579
  H      -0.153591     -3.815989      5.837481
  H      -2.233799     -5.608221      8.687457
  H      -1.261554     -6.235156      7.371632
  N      -4.529322     -2.436215      4.887089
  H      -5.361409     -1.933681      4.562730
  H      -3.753327     -1.770368      4.822652
  H      -4.672558     -2.599123      5.888831
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661803-Mc4V/orca E -6292.470347979499
  N      -3.119715     -3.564353      2.170249
  C      -2.899043     -4.564625      1.121207
  C      -2.356598     -5.841393      1.739236
  N      -3.259542     -6.277434      2.831722
  C      -4.420128     -7.017696      2.288212
  C      -5.585802     -6.899939      3.247359
  N      -5.761685     -5.500897      3.665527
  Mo     -4.009563     -4.450948      3.798907
  N      -2.843396     -5.138870      5.295875
  C      -1.850972     -6.114056      4.824072
  C      -2.530038     -7.068187      3.858259
  H      -1.420056     -6.733233      5.624346
  H      -0.992527     -5.619515      4.325085
  H      -3.266898     -7.657191      4.422076
  H      -1.817329     -7.761347      3.372416
  H      -6.471871     -7.298497      2.724043
  H      -5.426938     -7.564494      4.122362
  H      -4.692347     -6.541086      1.336276
  H      -4.152205     -8.073962      2.088705
  H      -2.185808     -4.238071      0.352795
  H      -3.833341     -4.779794      0.564030
  H      -1.372719     -5.633165      2.181798
  H      -2.241436     -6.654374      0.995822
  C      -0.345633     -1.173471     -3.527760
  C      -1.055726     -0.930695     -2.197584
  C      -1.935107     -2.129698     -1.804753
  N      -2.671954     -2.049740     -0.549389
  C      -3.711472     -1.032417     -0.521155
  C      -4.552776     -1.210226      0.734749
  C      -3.680771     -1.143093      1.986501
  C      -2.547892     -2.198931      1.967549
  C      -1.522009     -1.947724      3.121452
  C      -1.028976     -0.488508      3.329955
  C       0.458546     -0.601139      3.692396
  C       0.929135     -1.789033      2.846838
  C      -0.219314     -2.795811      2.997199
  C      -1.810035     -1.982660      0.623809
  C     -10.341959     -0.530558      6.608578
  C     -10.100676     -2.016632      6.348625
  C      -8.742067     -2.262756      5.695798
  N      -8.518231     -3.642953      5.290147
  C      -8.492368     -4.562290      6.432572
  C      -7.928345     -5.931591      6.016484
  C      -8.067270     -6.132022      4.512137
  C      -7.195225     -5.106380      3.736413
  C      -7.754217     -4.950401      2.285817
  C      -9.236171     -4.492159      2.186538
  C      -9.291148     -3.565768      0.964815
  C      -7.949297     -2.828614      1.029260
  C      -6.955696     -3.928855      1.433863
  C      -7.283721     -3.776746      4.516823
  C      -1.748072     -9.685862     10.141318
  C      -2.322843     -8.365958      9.631621
  C      -2.496795     -8.368312      8.102719
  N      -3.095647     -7.185169      7.506158
  C      -4.527506     -7.008448      7.791366
  C      -4.833316     -5.583037      8.239877
  C      -4.315881     -4.581862      7.208529
  C      -2.835378     -4.823391      6.765113
  C      -1.986256     -3.546765      7.034909
  C      -2.154286     -2.864368      8.426809
  C      -0.764184     -2.289054      8.800688
  C       0.073724     -2.403275      7.516383
  C      -0.461454     -3.684967      6.875968
  C      -2.298338     -5.977064      7.640401
  H       0.284894     -0.319897     -3.815033
  H      -1.071101     -1.341406     -4.339077
  H       0.300741     -2.063570     -3.474506
  H      -1.676402     -0.022710     -2.267308
  H      -0.310181     -0.741149     -1.408233
  H      -2.670236     -2.308154     -2.609609
  H      -1.297866     -3.032079     -1.755499
  H      -3.288913      0.001009     -0.535003
  H      -4.328890     -1.142631     -1.427290
  H      -5.334519     -0.435059      0.773331
  H      -5.054105     -2.186779      0.692506
  H      -3.243106     -0.133211      2.062701
  H      -4.303776     -1.296543      2.872928
  H      -2.034222     -2.285789      4.034231
  H      -1.127211      0.087181      2.396835
  H      -1.615087      0.045049      4.092638
  H       1.019241      0.326118      3.502728
  H       0.573948     -0.844270      4.761962
  H       1.029774     -1.476273      1.793778
  H       1.900483     -2.194948      3.165104
  H      -0.072829     -3.378347      3.916931
  H      -0.265500     -3.525559      2.178897
  H      -1.002965     -2.718074      0.492228
  H      -1.307637     -0.993082      0.693544
  H      -9.568706     -0.112275      7.271349
  H     -10.321318      0.044470      5.670044
  H     -11.317341     -0.359597      7.085318
  H     -10.169571     -2.570813      7.297586
  H     -10.884822     -2.421475      5.688063
  H      -7.937655     -1.913715      6.392050
  H      -8.666611     -1.635962      4.790683
  H      -9.517163     -4.669963      6.818359
  H      -7.877543     -4.133522      7.260319
  H      -6.862023     -5.998690      6.277813
  H      -8.439830     -6.730060      6.573837
  H      -7.795559     -7.157869      4.233558
  H      -9.119536     -5.996664      4.222469
  H      -7.671549     -5.944263      1.815839
  H      -9.931145     -5.340229      2.105218
  H      -9.513428     -3.934297      3.094408
  H      -9.341401     -4.159787      0.036147
  H     -10.162675     -2.893548      0.972948
  H      -7.996093     -2.050358      1.810562
  H      -7.677333     -2.326826      0.089335
  H      -6.085259     -3.553816      1.996532
  H      -6.549857     -4.416459      0.534367
  H      -6.404507     -3.740169      5.185747
  H      -7.211384     -2.919831      3.830794
  H      -2.409808    -10.529253      9.889416
  H      -1.615984     -9.679005     11.232761
  H      -0.765894     -9.891436      9.687522
  H      -3.297990     -8.174106     10.110105
  H      -1.662442     -7.533637      9.924098
  H      -1.507042     -8.520193      7.633530
  H      -3.110520     -9.240322      7.815059
  H      -4.856088     -7.720404      8.568313
  H      -5.117017     -7.234456      6.880897
  H      -4.381211     -5.398248      9.228508
  H      -5.920709     -5.460859      8.365683
  H      -4.931891     -4.684919      6.300605
  H      -4.457822     -3.561164      7.598712
  H      -2.309397     -2.823164      6.267854
  H      -2.496428     -3.582032      9.186642
  H      -2.915808     -2.072639      8.381410
  H      -0.819076     -1.260767      9.185377
  H      -0.303870     -2.902865      9.590621
  H       1.156430     -2.424620      7.708165
  H      -0.127155     -1.544897      6.853043
  H      -0.086736     -4.550460      7.446302
  H      -0.153244     -3.820980      5.831525
  H      -2.235381     -5.602613      8.685282
  H      -1.265150     -6.235093      7.370641
  N      -4.530276     -2.437770      4.882614
  H      -5.359515     -1.933149      4.554342
  H      -3.752488     -1.773599      4.823055
  H      -4.679303     -2.601418      5.883362
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661803-Mc4V/orca E -6292.470347168888
  N      -3.122541     -3.565832      2.168666
  C      -2.901774     -4.565445      1.118935
  C      -2.360050     -5.842901      1.736017
  N      -3.262841     -6.279231      2.828518
  C      -4.424200     -7.018488      2.285132
  C      -5.588984     -6.901380      3.245454
  N      -5.764040     -5.502707      3.665280
  Mo     -4.011521     -4.453263      3.797459
  N      -2.844166     -5.142180      5.293152
  C      -1.852680     -6.117858      4.819970
  C      -2.533061     -7.071015      3.854131
  H      -1.421679     -6.737927      5.619324
  H      -0.994246     -5.623574      4.320651
  H      -3.269847     -7.659994      4.418066
  H      -1.821148     -7.764293      3.367307
  H      -6.475670     -7.299168      2.722605
  H      -5.429480     -7.566932      4.119581
  H      -4.696972     -6.540616      1.333963
  H      -4.156816     -8.074629      2.084229
  H      -2.187717     -4.238807      0.351300
  H      -3.835708     -4.779624      0.560823
  H      -1.375939     -5.635476      2.178464
  H      -2.245498     -6.655504      0.992103
  C      -0.341693     -1.171714     -3.525548
  C      -1.053693     -0.929782     -2.196251
  C      -1.933605     -2.129027     -1.805385
  N      -2.672096     -2.049894     -0.550925
  C      -3.711794     -1.032752     -0.523486
  C      -4.554568     -1.211355      0.731279
  C      -3.684179     -1.144477      1.984102
  C      -2.551126     -2.200043      1.966338
  C      -1.527026     -1.948393      3.121518
  C      -1.030908     -0.489833      3.327311
  C       0.455792     -0.605108      3.692398
  C       0.924912     -1.796509      2.850924
  C      -0.226246     -2.800060      3.002101
  C      -1.811660     -1.983520      0.623418
  C     -10.336630     -0.529444      6.614010
  C     -10.098726     -2.015455      6.350646
  C      -8.740018     -2.263341      5.698740
  N      -8.518881     -3.643225      5.290473
  C      -8.496636     -4.564981      6.431093
  C      -7.935125     -5.934848      6.013226
  C      -8.071686     -6.132275      4.508262
  C      -7.197045     -5.106440      3.735558
  C      -7.753943     -4.946132      2.284669
  C      -9.234156     -4.482487      2.184491
  C      -9.284493     -3.554019      0.964151
  C      -7.940179     -2.821620      1.031398
  C      -6.950859     -3.926030      1.435270
  C      -7.283544     -3.778180      4.518587
  C      -1.736751     -9.677799     10.150397
  C      -2.314300     -8.360827      9.636317
  C      -2.486910     -8.368145      8.107295
  N      -3.088600     -7.188403      7.506639
  C      -4.520805     -7.014242      7.791857
  C      -4.829064     -5.589426      8.240461
  C      -4.315025     -4.587601      7.208005
  C      -2.834797     -4.826335      6.762655
  C      -1.988427     -3.547710      7.031457
  C      -2.162819     -2.860986      8.420506
  C      -0.774690     -2.283687      8.798540
  C       0.068273     -2.400256      7.517791
  C      -0.462827     -3.684396      6.878891
  C      -2.294383     -5.977954      7.638638
  H       0.289205     -0.317948     -3.811464
  H      -1.065968     -1.339235     -4.338032
  H       0.304687     -2.061803     -3.471935
  H      -1.674271     -0.021739     -2.266274
  H      -0.309301     -0.740676     -1.405697
  H      -2.667642     -2.306995     -2.611360
  H      -1.296434     -3.031455     -1.755873
  H      -3.289402      0.000770     -0.536302
  H      -4.328070     -1.142590     -1.430455
  H      -5.336662     -0.436493      0.769218
  H      -5.055438     -2.188081      0.688059
  H      -3.246629     -0.134574      2.061104
  H      -4.308246     -1.298071      2.869756
  H      -2.042046     -2.282685      4.034102
  H      -1.126390      0.083923      2.392704
  H      -1.616981      0.046904      4.087801
  H       1.019066      0.320265      3.501149
  H       0.568879     -0.845579      4.762812
  H       1.028073     -1.486900      1.797167
  H       1.894756     -2.203890      3.171909
  H      -0.082928     -3.380339      3.923756
  H      -0.272775     -3.532143      2.185900
  H      -1.004615     -2.719076      0.492503
  H      -1.308890     -0.994190      0.694069
  H      -9.563025     -0.114643      7.278577
  H     -10.313642      0.047867      5.676921
  H     -11.312066     -0.357218      7.090203
  H     -10.170071     -2.571838      7.298142
  H     -10.883164     -2.416742      5.688244
  H      -7.935532     -1.917643      6.396587
  H      -8.662089     -1.634853      4.795004
  H      -9.522160     -4.670989      6.815384
  H      -7.881991     -4.139116      7.260481
  H      -6.869498     -6.005051      6.276646
  H      -8.449542     -6.733247      6.567997
  H      -7.801004     -7.158003      4.228305
  H      -9.123303     -5.995061      4.217161
  H      -7.674281     -5.939513      1.813165
  H      -9.932136     -5.327912      2.101300
  H      -9.510371     -3.924920      3.092877
  H      -9.335689     -4.146404      0.034483
  H     -10.153711     -2.878813      0.972264
  H      -7.985256     -2.044610      1.814061
  H      -7.665401     -2.319042      0.092689
  H      -6.079711     -3.554990      1.999479
  H      -6.545717     -4.413529      0.535396
  H      -6.405144     -3.744952      5.188897
  H      -7.208190     -2.919932      3.834575
  H      -2.396140    -10.523596      9.900372
  H      -1.605614     -9.667485     11.241936
  H      -0.753652     -9.882235      9.698063
  H      -3.290390     -8.169818     10.113228
  H      -1.656245     -7.526013      9.926979
  H      -1.496393     -8.518694      7.639294
  H      -3.097988     -9.242699      7.821731
  H      -4.847767     -7.727011      8.568670
  H      -5.110109     -7.241269      6.881504
  H      -4.375987     -5.403418      9.228440
  H      -5.916542     -5.469390      8.367653
  H      -4.932131     -4.692390      6.301028
  H      -4.458380     -3.566962      7.597898
  H      -2.309531     -2.827065      6.260828
  H      -2.508012     -3.576273      9.181199
  H      -2.924535     -2.069794      8.369162
  H      -0.831874     -1.254605      9.180773
  H      -0.316956     -2.895417      9.591607
  H       1.150278     -2.419648      7.713736
  H      -0.131182     -1.543918      6.851379
  H      -0.089254     -4.547760      7.453203
  H      -0.150326     -3.823067      5.836142
  H      -2.231805     -5.602210      8.683077
  H      -1.260651     -6.233470      7.368719
  N      -4.531537     -2.440696      4.883640
  H      -5.360622     -1.935599      4.555666
  H      -3.753693     -1.776520      4.824966
  H      -4.680882     -2.605156      5.884197
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661803-Mc4V/orca E -6292.470349866976
  N      -3.120597     -3.564975      2.168868
  C      -2.899792     -4.564629      1.119267
  C      -2.358139     -5.841966      1.736705
  N      -3.260896     -6.277945      2.829324
  C      -4.422093     -7.017534      2.286186
  C      -5.586800     -6.900567      3.246629
  N      -5.762376     -5.501892      3.666043
  Mo     -4.009993     -4.451914      3.797667
  N      -2.842576     -5.140326      5.293587
  C      -1.850897     -6.115918      4.820836
  C      -2.530992     -7.069365      3.855104
  H      -1.420055     -6.735783      5.620485
  H      -0.992446     -5.621622      4.321545
  H      -3.267632     -7.658435      4.419133
  H      -1.818866     -7.762572      3.368481
  H      -6.473418     -7.298879      2.724059
  H      -5.426890     -7.565785      4.120942
  H      -4.695092     -6.539851      1.334989
  H      -4.154505     -8.073654      2.085429
  H      -2.185516     -4.238187      0.351731
  H      -3.833656     -4.778862      0.561053
  H      -1.374042     -5.634362      2.179094
  H      -2.243565     -6.654753      0.993001
  C      -0.343784     -1.172033     -3.527474
  C      -1.054995     -0.929762     -2.197814
  C      -1.934268     -2.129132     -1.805864
  N      -2.672012     -2.049680     -0.550983
  C      -3.711899     -1.032741     -0.523288
  C      -4.553966     -1.211145      0.731994
  C      -3.682928     -1.143806      1.984361
  C      -2.549610     -2.199088      1.966171
  C      -1.524948     -1.947053      3.120804
  C      -1.031076     -0.487905      3.327792
  C       0.456178     -0.601076      3.691267
  C       0.926469     -1.790759      2.848034
  C      -0.222861     -2.796396      2.999247
  C      -1.810930     -1.982616      0.622832
  C     -10.338945     -0.530501      6.612400
  C     -10.099568     -2.016476      6.350144
  C      -8.740810     -2.263457      5.697998
  N      -8.518379     -3.643460      5.290811
  C      -8.494494     -4.564169      6.432243
  C      -7.931763     -5.933774      6.015233
  C      -8.069011     -6.132505      4.510495
  C      -7.195638     -5.106566      3.736505
  C      -7.753348     -4.948336      2.285631
  C      -9.234840     -4.488766      2.185498
  C      -9.287902     -3.560755      0.964918
  C      -7.945574     -2.824717      1.031761
  C      -6.953228     -3.926371      1.435712
  C      -7.283285     -3.777759      4.518413
  C      -1.748099     -9.678675     10.151825
  C      -2.322858     -8.360964      9.636516
  C      -2.492456     -8.368230      8.107146
  N      -3.091623     -7.187832      7.505121
  C      -4.524175     -7.011887      7.787733
  C      -4.831311     -5.587304      8.237783
  C      -4.314566     -4.584979      7.207155
  C      -2.834124     -4.825368      6.763158
  C      -1.985997     -3.548141      7.033594
  C      -2.156040     -2.865629      8.425260
  C      -0.766430     -2.290662      8.801332
  C       0.072789     -2.403495      7.517813
  C      -0.460885     -3.685295      6.876362
  C      -2.296046     -5.978385      7.638660
  H       0.286620     -0.318162     -3.814152
  H      -1.068541     -1.340150     -4.339397
  H       0.302939     -2.061868     -3.473884
  H      -1.675923     -0.021965     -2.267842
  H      -0.310142     -0.740088     -1.407835
  H      -2.668765     -2.307670     -2.611288
  H      -1.296769     -3.031322     -1.756357
  H      -3.289730      0.000860     -0.536646
  H      -4.328663     -1.142990     -1.429871
  H      -5.336158     -0.436399      0.770132
  H      -5.054691     -2.187971      0.689289
  H      -3.245619     -0.133774      2.060998
  H      -4.306469     -1.297515      2.870360
  H      -2.038651     -2.283274      4.033420
  H      -1.128467      0.086780      2.393962
  H      -1.617270      0.046942      4.089517
  H       1.017702      0.325449      3.500458
  H       0.570729     -0.842524      4.761299
  H       1.028089     -1.479837      1.794520
  H       1.897294     -2.196863      3.167658
  H      -0.077657     -3.377413      3.920141
  H      -0.268948     -3.527670      2.182296
  H      -1.003683     -2.717909      0.491697
  H      -1.308543     -0.993055      0.692934
  H      -9.565527     -0.114366      7.276341
  H     -10.316940      0.046082      5.674845
  H     -11.314386     -0.358951      7.088822
  H     -10.170012     -2.572151      7.298121
  H     -10.883810     -2.419107      5.688336
  H      -7.936471     -1.916345      6.395294
  H      -8.663870     -1.635663      4.793698
  H      -9.519707     -4.670954      6.817152
  H      -7.879846     -4.136916      7.260900
  H      -6.865935     -6.002669      6.278131
  H      -8.445095     -6.732273      6.570859
  H      -7.797616     -7.158226      4.231183
  H      -9.120913     -5.996349      4.219921
  H      -7.671017     -5.941684      1.814529
  H      -9.930483     -5.336132      2.102558
  H      -9.512501     -3.931747      3.093757
  H      -9.337661     -4.153498      0.035408
  H     -10.158927     -2.887881      0.973042
  H      -7.992598     -2.047681      1.814271
  H      -7.672309     -2.321650      0.092885
  H      -6.082943     -3.552786      1.999594
  H      -6.547039     -4.413059      0.535875
  H      -6.404711     -3.743065      5.188333
  H      -7.209208     -2.920057      3.833583
  H      -2.408101    -10.523605      9.900508
  H      -1.619155     -9.668459     11.243623
  H      -0.764366     -9.884386      9.701471
  H      -3.299642     -8.168574     10.111428
  H      -1.664231     -7.527041      9.928405
  H      -1.501202     -8.519941      7.641111
  H      -3.103995     -9.242093      7.820488
  H      -4.853692     -7.725445      8.562710
  H      -5.111943     -7.236643      6.875838
  H      -4.379372     -5.403096      9.226618
  H      -5.918815     -5.466033      8.363567
  H      -4.930719     -4.687854      6.299313
  H      -4.456948     -3.564635      7.598082
  H      -2.308749     -2.824908      6.266111
  H      -2.499781     -3.582992      9.184664
  H      -2.917178     -2.073596      8.378455
  H      -0.821763     -1.262858      9.187252
  H      -0.306906     -2.905468      9.590974
  H       1.155337     -2.424148      7.710594
  H      -0.128107     -1.544888      6.854776
  H      -0.086186     -4.550623      7.446932
  H      -0.151400     -3.820880      5.832278
  H      -2.233909     -5.603472      8.683428
  H      -1.262425     -6.235029      7.369325
  N      -4.530320     -2.439294      4.883263
  H      -5.361428     -1.936332      4.557170
  H      -3.754076     -1.773522      4.821291
  H      -4.676169     -2.602723      5.884505
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661803-Mc4V/orca E -6292.470348592855
  N      -3.119641     -3.565000      2.169103
  C      -2.898674     -4.564229      1.119190
  C      -2.357781     -5.841956      1.736590
  N      -3.261117     -6.277896      2.828748
  C      -4.422271     -7.016981      2.284848
  C      -5.587363     -6.900162      3.244833
  N      -5.762767     -5.501686      3.664932
  Mo     -4.010186     -4.452048      3.797202
  N      -2.843362     -5.141103      5.293288
  C      -1.851798     -6.116915      4.820914
  C      -2.531785     -7.069847      3.854582
  H      -1.421857     -6.737192      5.620826
  H      -0.992831     -5.622860      4.322274
  H      -3.268754     -7.658966      4.418136
  H      -1.819635     -7.763086      3.368031
  H      -6.473869     -7.297904      2.721638
  H      -5.428108     -7.565977      4.118826
  H      -4.694710     -6.538815      1.333732
  H      -4.154866     -8.073096      2.083784
  H      -2.183648     -4.237888      0.352284
  H      -3.832267     -4.777854      0.560277
  H      -1.373825     -5.634695      2.179461
  H      -2.243109     -6.654599      0.992744
  C      -0.344255     -1.171559     -3.527158
  C      -1.055370     -0.929350     -2.197432
  C      -1.934042     -2.129045     -1.805104
  N      -2.671615     -2.049676     -0.550114
  C      -3.711803     -1.033037     -0.522373
  C      -4.553611     -1.211468      0.733098
  C      -3.682382     -1.143939      1.985353
  C      -2.548801     -2.198972      1.966872
  C      -1.523754     -1.947468      3.121365
  C      -1.030276     -0.488327      3.329464
  C       0.457155     -0.601330      3.692280
  C       0.927521     -1.790013      2.847687
  C      -0.221400     -2.796205      2.998388
  C      -1.810379     -1.982062      0.623521
  C     -10.339785     -0.530761      6.611978
  C     -10.100070     -2.016713      6.349859
  C      -8.741356     -2.263440      5.697555
  N      -8.518642     -3.643445      5.290490
  C      -8.493986     -4.563949      6.432079
  C      -7.931173     -5.933457      6.014935
  C      -8.069057     -6.132228      4.510245
  C      -7.196010     -5.106320      3.735895
  C      -7.754471     -4.948298      2.285295
  C      -9.235984     -4.488606      2.186035
  C      -9.289670     -3.560235      0.965738
  C      -7.947092     -2.824550      1.031784
  C      -6.954745     -3.926539      1.434778
  C      -7.283731     -3.777492      4.517718
  C      -1.748520     -9.675899     10.155774
  C      -2.323004     -8.358936      9.638244
  C      -2.491171     -8.368274      8.108712
  N      -3.090425     -7.188932      7.504482
  C      -4.523242     -7.013018      7.786293
  C      -4.830779     -5.588973      8.237804
  C      -4.314523     -4.585792      7.207747
  C      -2.834340     -4.826039      6.762715
  C      -1.985993     -3.548781      7.032429
  C      -2.156071     -2.865231      8.423630
  C      -0.766202     -2.291049      8.799841
  C       0.073048     -2.404428      7.516403
  C      -0.460882     -3.686354      6.875400
  C      -2.295159     -5.979123      7.637335
  H       0.285679     -0.317431     -3.814120
  H      -1.069065     -1.340202     -4.338929
  H       0.302922     -2.061063     -3.473488
  H      -1.676731     -0.021853     -2.267556
  H      -0.310477     -0.739170     -1.407607
  H      -2.668607     -2.308047     -2.610365
  H      -1.296127     -3.030937     -1.755539
  H      -3.289948      0.000691     -0.535977
  H      -4.328713     -1.143606     -1.428820
  H      -5.335922     -0.436845      0.771300
  H      -5.054201     -2.188393      0.690539
  H      -3.245336     -0.133806      2.062038
  H      -4.305777     -1.297977      2.871397
  H      -2.036878     -2.284774      4.033898
  H      -1.128225      0.087170      2.396192
  H      -1.616353      0.045635      4.091905
  H       1.018306      0.325572      3.502188
  H       0.572175     -0.843814      4.762038
  H       1.028591     -1.478024      1.794435
  H       1.898627     -2.196080      3.166518
  H      -0.075549     -3.378140      3.918601
  H      -0.267596     -3.526656      2.180696
  H      -1.002701     -2.716873      0.492319
  H      -1.308594     -0.992177      0.693567
  H      -9.566367     -0.114358      7.275754
  H     -10.318086      0.045743      5.674360
  H     -11.315205     -0.359405      7.088521
  H     -10.170251     -2.572260      7.297940
  H     -10.884338     -2.419636      5.688258
  H      -7.937003     -1.916058      6.394695
  H      -8.664705     -1.635751      4.793160
  H      -9.518992     -4.670902      6.817495
  H      -7.878997     -4.136412      7.260342
  H      -6.865252     -6.002198      6.277433
  H      -8.444185     -6.732055      6.570721
  H      -7.797798     -7.157962      4.230821
  H      -9.121090     -5.995999      4.220148
  H      -7.672490     -5.941745      1.814363
  H      -9.931698     -5.335927      2.103220
  H      -9.513171     -3.931823      3.094615
  H      -9.340284     -4.152688      0.036088
  H     -10.160509     -2.887123      0.974708
  H      -7.993339     -2.047715      1.814538
  H      -7.674384     -2.321350      0.092826
  H      -6.083826     -3.553254      1.997925
  H      -6.549506     -4.413284      0.534536
  H      -6.404978     -3.742502      5.187404
  H      -7.210190     -2.919860      3.832732
  H      -2.408068    -10.521286      9.904795
  H      -1.620708     -9.664327     11.247694
  H      -0.764273     -9.881891      9.706672
  H      -3.300284     -8.166002     10.111906
  H      -1.664751     -7.524564      9.929684
  H      -1.499425     -8.520072      7.643776
  H      -3.102006     -9.242827      7.822677
  H      -4.853244     -7.727705      8.559972
  H      -5.110391     -7.236578      6.873716
  H      -4.378682     -5.405469      9.226703
  H      -5.918294     -5.468037      8.363861
  H      -4.931159     -4.687956      6.300158
  H      -4.456615     -3.565750      7.599582
  H      -2.308514     -2.826026      6.264369
  H      -2.500717     -3.581752      9.183411
  H      -2.916544     -2.072600      8.375927
  H      -0.820986     -1.263227      9.185803
  H      -0.307085     -2.906170      9.589486
  H       1.155591     -2.425255      7.709223
  H      -0.127653     -1.545982      6.853081
  H      -0.086397     -4.551516      7.446370
  H      -0.151353     -3.822442      5.831377
  H      -2.232167     -5.604380      8.682080
  H      -1.261710     -6.235431      7.366825
  N      -4.530499     -2.439465      4.883457
  H      -5.359992     -1.935206      4.555301
  H      -3.753219     -1.774658      4.824327
  H      -4.679595     -2.603512      5.884140
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661803-Mc4V/orca E -6292.470350075497
  N      -3.119444     -3.565340      2.168357
  C      -2.898443     -4.564298      1.118192
  C      -2.357915     -5.842288      1.735372
  N      -3.261277     -6.278204      2.827493
  C      -4.422642     -7.016958      2.283588
  C      -5.587486     -6.900402      3.243903
  N      -5.762782     -5.502072      3.664497
  Mo     -4.010073     -4.452545      3.796319
  N      -2.843150     -5.141944      5.292173
  C      -1.851757     -6.117880      4.819604
  C      -2.531952     -7.070480      3.853093
  H      -1.422080     -6.738484      5.619357
  H      -0.992675     -5.623907      4.321065
  H      -3.268920     -7.659685      4.416554
  H      -1.819932     -7.763692      3.366322
  H      -6.474147     -7.297992      2.720847
  H      -5.428008     -7.566505      4.117636
  H      -4.695227     -6.538377      1.332718
  H      -4.155412     -8.073034      2.082072
  H      -2.183018     -4.237998      0.351634
  H      -3.831879     -4.777524      0.558883
  H      -1.373913     -5.635271      2.178261
  H      -2.243424     -6.654831      0.991397
  C      -0.343669     -1.170007     -3.527214
  C      -1.054975     -0.928245     -2.197512
  C      -1.933687     -2.128079     -1.805696
  N      -2.671413     -2.049133     -0.550767
  C      -3.711619     -1.032533     -0.522812
  C      -4.553564     -1.211464      0.732487
  C      -3.682535     -1.144264      1.984887
  C      -2.548848     -2.199145      1.966259
  C      -1.523994     -1.947615      3.120873
  C      -1.030551     -0.488460      3.328950
  C       0.456921     -0.601398      3.691644
  C       0.927265     -1.790215      2.847220
  C      -0.221652     -2.796382      2.998101
  C      -1.810316     -1.981908      0.622993
  C     -10.338900     -0.532053      6.614379
  C     -10.099578     -2.017868      6.351123
  C      -8.740797     -2.264508      5.698939
  N      -8.518362     -3.644315      5.291042
  C      -8.494074     -4.565530      6.432082
  C      -7.931412     -5.934892      6.014260
  C      -8.069129     -6.132843      4.509432
  C      -7.195938     -5.106565      3.735685
  C      -7.754336     -4.947615      2.285146
  C      -9.235920     -4.488060      2.186077
  C      -9.289593     -3.558536      0.966648
  C      -7.947074     -2.822816      1.033458
  C      -6.954688     -3.925142      1.435444
  C      -7.283392     -3.778193      4.518329
  C      -1.751212     -9.671566     10.162426
  C      -2.325185     -8.355688      9.641587
  C      -2.490668     -8.367840      8.111777
  N      -3.089524     -7.189881      7.504285
  C      -4.522721     -7.013818      7.784321
  C      -4.830653     -5.590044      8.236345
  C      -4.314147     -4.586587      7.206648
  C      -2.833976     -4.826862      6.761662
  C      -1.985729     -3.549511      7.031393
  C      -2.155999     -2.865980      8.422609
  C      -0.766101     -2.292210      8.799245
  C       0.073168     -2.405016      7.515794
  C      -0.460568     -3.686866      6.874482
  C      -2.294762     -5.979623      7.636659
  H       0.286251     -0.315754     -3.813834
  H      -1.068359     -1.338442     -4.339136
  H       0.303557     -2.059487     -3.473740
  H      -1.676339     -0.020735     -2.267432
  H      -0.310199     -0.738310     -1.407519
  H      -2.668150     -2.306817     -2.611108
  H      -1.295771     -3.029981     -1.756346
  H      -3.289805      0.001219     -0.535994
  H      -4.328425     -1.142794     -1.429369
  H      -5.335975     -0.436950      0.770834
  H      -5.054010     -2.188441      0.689540
  H      -3.245590     -0.134114      2.062002
  H      -4.306050     -1.298707      2.870778
  H      -2.037288     -2.284838      4.033342
  H      -1.128631      0.087061      2.395706
  H      -1.616585      0.045448      4.091462
  H       1.018051      0.325480      3.501377
  H       0.572028     -0.843709      4.761429
  H       1.028299     -1.478389      1.793916
  H       1.898381     -2.196227      3.166085
  H      -0.075824     -3.378139      3.918425
  H      -0.267837     -3.527023      2.180579
  H      -1.002669     -2.716726      0.491673
  H      -1.308443     -0.992087      0.693349
  H      -9.565516     -0.116422      7.278677
  H     -10.316811      0.045222      5.677243
  H     -11.314385     -0.360781      7.090820
  H     -10.170154     -2.574129      7.298756
  H     -10.883839     -2.420039      5.689057
  H      -7.936503     -1.917781      6.396469
  H      -8.663808     -1.636266      4.794957
  H      -9.519174     -4.672538      6.817226
  H      -7.879186     -4.138566      7.260710
  H      -6.865548     -6.003968      6.276905
  H      -8.444642     -6.733728      6.569504
  H      -7.797897     -7.158440      4.229488
  H      -9.121127     -5.996410      4.219330
  H      -7.672116     -5.940726      1.813565
  H      -9.931459     -5.335433      2.102330
  H      -9.513357     -3.932184      3.095131
  H      -9.340110     -4.150092      0.036426
  H     -10.160483     -2.885497      0.976214
  H      -7.993388     -2.046779      1.816994
  H      -7.674384     -2.318682      0.094997
  H      -6.083731     -3.552311      1.998834
  H      -6.549520     -4.411106      0.534745
  H      -6.404727     -3.743857      5.188173
  H      -7.209559     -2.920160      3.833891
  H      -2.409992    -10.517618      9.911671
  H      -1.625403     -9.658101     11.254557
  H      -0.766074     -9.877937      9.715467
  H      -3.303372     -8.162149     10.113113
  H      -1.667686     -7.520625      9.932727
  H      -1.498055     -8.519944      7.648819
  H      -3.100551     -9.243229      7.826292
  H      -4.853666     -7.729159      8.556935
  H      -5.108780     -7.236618      6.870868
  H      -4.378925     -5.406796      9.225466
  H      -5.918229     -5.469219      8.362007
  H      -4.930657     -4.688584      6.298956
  H      -4.456187     -3.566622      7.598677
  H      -2.308303     -2.826827      6.263308
  H      -2.501152     -3.582383      9.182275
  H      -2.916185     -2.073083      8.374653
  H      -0.820754     -1.264624      9.185850
  H      -0.307097     -2.907904      9.588516
  H       1.155718     -2.425721      7.708588
  H      -0.127699     -1.546406      6.852734
  H      -0.085992     -4.552045      7.445349
  H      -0.150918     -3.822757      5.830481
  H      -2.232235     -5.604461      8.681287
  H      -1.261142     -6.235659      7.366574
  N      -4.530278     -2.440007      4.883139
  H      -5.360637     -1.936615      4.555857
  H      -3.753711     -1.774476      4.822758
  H      -4.677919     -2.603793      5.884074
