141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661804-73Z4/orca E -6292.322156980137
  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      -5.505393     -2.220014      4.364007
  H      -3.976120     -1.881274      4.806334
  H      -4.931878     -2.759221      5.788580
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661804-73Z4/orca E -6292.343167330071
  N      -3.136727     -3.555938      2.239438
  C      -3.114769     -4.536448      1.162553
  C      -2.578572     -5.849129      1.718989
  N      -3.366538     -6.197079      2.915777
  C      -4.588928     -6.914702      2.542504
  C      -5.623793     -6.751453      3.646377
  N      -5.798742     -5.347781      4.023156
  Mo     -3.987356     -4.349155      3.908032
  N      -2.708855     -5.045099      5.316684
  C      -1.763691     -5.969160      4.711180
  C      -2.552443     -6.967176      3.874507
  H      -1.168286     -6.533784      5.436093
  H      -1.044574     -5.433967      4.064573
  H      -3.214141     -7.506837      4.560656
  H      -1.902376     -7.687601      3.350369
  H      -6.551297     -7.205571      3.270650
  H      -5.321082     -7.350517      4.526519
  H      -4.992023     -6.456135      1.630414
  H      -4.379615     -7.979492      2.340945
  H      -2.496358     -4.228845      0.314121
  H      -4.125948     -4.703423      0.745592
  H      -1.536444     -5.692623      2.021486
  H      -2.612868     -6.663194      0.975951
  C      -0.238164     -1.371721     -3.507485
  C      -0.940620     -1.084543     -2.181119
  C      -1.868602     -2.244804     -1.779367
  N      -2.618297     -2.103968     -0.538368
  C      -3.603912     -1.036445     -0.535217
  C      -4.510299     -1.231136      0.673019
  C      -3.696725     -1.161283      1.965360
  C      -2.558436     -2.223874      1.986271
  C      -1.561780     -1.937876      3.166262
  C      -1.107505     -0.469742      3.353621
  C       0.384448     -0.534951      3.707419
  C       0.879716     -1.730635      2.891848
  C      -0.241677     -2.754674      3.090551
  C      -1.784972     -2.052263      0.654190
  C     -11.008529     -0.447898      5.928197
  C     -10.629455     -1.928356      5.879118
  C      -9.141185     -2.117407      5.575614
  N      -8.792491     -3.500007      5.281180
  C      -8.943177     -4.372612      6.444701
  C      -8.189033     -5.687975      6.226815
  C      -8.129251     -6.000435      4.735396
  C      -7.230722     -4.974854      3.979583
  C      -7.704403     -4.905228      2.479541
  C      -9.160391     -4.420678      2.263445
  C      -9.114588     -3.531033      1.014271
  C      -7.756758     -2.836430      1.124619
  C      -6.832032     -3.954953      1.620549
  C      -7.460687     -3.632499      4.710559
  C      -1.427296     -9.958315      9.681354
  C      -1.967964     -8.576456      9.316376
  C      -2.304674     -8.479338      7.817105
  N      -2.928416     -7.245266      7.365514
  C      -4.327778     -7.076331      7.778898
  C      -4.591755     -5.671382      8.312343
  C      -4.148582     -4.640067      7.277679
  C      -2.675539     -4.847758      6.774816
  C      -1.818595     -3.578945      7.103540
  C      -1.997488     -2.956278      8.513595
  C      -0.618052     -2.378168      8.912106
  C       0.236107     -2.467235      7.638991
  C      -0.294533     -3.734293      6.969388
  C      -2.112303     -6.058723      7.552754
  H       0.423458     -0.544358     -3.785823
  H      -0.971090     -1.510024     -4.311183
  H       0.365632     -2.284408     -3.436368
  H      -1.528668     -0.161189     -2.270665
  H      -0.188964     -0.925081     -1.395677
  H      -2.603569     -2.403731     -2.583381
  H      -1.267377     -3.165078     -1.700522
  H      -3.132045     -0.031086     -0.484152
  H      -4.185342     -1.092444     -1.465506
  H      -5.297028     -0.465488      0.679782
  H      -4.989684     -2.214262      0.595598
  H      -3.282346     -0.150975      2.073064
  H      -4.361283     -1.354887      2.811320
  H      -2.100114     -2.283967      4.060333
  H      -1.221343      0.091360      2.417976
  H      -1.691867      0.053996      4.119915
  H       0.911861      0.397181      3.473611
  H       0.515229     -0.742583      4.777911
  H       0.968312     -1.451717      1.833264
  H       1.853886     -2.104482      3.228060
  H      -0.084500     -3.264539      4.047822
  H      -0.263296     -3.527703      2.315818
  H      -1.009349     -2.821549      0.552290
  H      -1.264152     -1.077370      0.726224
  H     -10.429141      0.076112      6.697790
  H     -10.813335      0.035614      4.963756
  H     -12.071584     -0.329137      6.161916
  H     -10.877207     -2.397382      6.839851
  H     -11.209639     -2.439093      5.099094
  H      -8.544143     -1.719112      6.427363
  H      -8.893478     -1.516234      4.687697
  H     -10.014440     -4.574576      6.580504
  H      -8.574741     -3.873463      7.367306
  H      -7.163960     -5.614347      6.607472
  H      -8.689600     -6.495495      6.774346
  H      -7.766417     -7.021858      4.585229
  H      -9.141977     -5.949059      4.321760
  H      -7.614538     -5.926356      2.081137
  H      -9.854717     -5.258860      2.133784
  H      -9.490883     -3.838752      3.129439
  H      -9.138772     -4.149284      0.105920
  H      -9.954020     -2.826963      0.967374
  H      -7.814851     -2.022576      1.860853
  H      -7.417088     -2.403870      0.176441
  H      -5.975007     -3.582593      2.204641
  H      -6.427139     -4.495472      0.755742
  H      -6.708418     -3.576730      5.508924
  H      -7.304624     -2.803942      4.008392
  H      -2.168996    -10.735368      9.461560
  H      -1.180638    -10.011999     10.747219
  H      -0.519647    -10.182273      9.108098
  H      -2.871213     -8.368050      9.907402
  H      -1.222839     -7.811332      9.573168
  H      -1.376707     -8.615866      7.238338
  H      -2.978400     -9.306297      7.546672
  H      -4.604873     -7.821864      8.540082
  H      -4.980543     -7.249163      6.903509
  H      -4.067561     -5.521230      9.265443
  H      -5.663581     -5.557927      8.520006
  H      -4.788337     -4.755419      6.390188
  H      -4.291006     -3.634675      7.695171
  H      -2.125330     -2.829968      6.356178
  H      -2.323875     -3.707724      9.241879
  H      -2.759046     -2.167608      8.501864
  H      -0.693458     -1.353248      9.292172
  H      -0.164594     -2.990518      9.701492
  H       1.310274     -2.511816      7.852309
  H       0.050402     -1.596598      6.995304
  H       0.061870     -4.604885      7.534209
  H       0.025877     -3.846441      5.928101
  H      -2.024096     -5.755069      8.612848
  H      -1.096542     -6.307060      7.225703
  N      -4.399839     -2.471665      4.897218
  H      -5.195910     -1.971069      4.497404
  H      -3.606533     -1.822138      4.851693
  H      -4.605834     -2.584449      5.894222
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661804-73Z4/orca E -6292.352714184985
  N      -3.144473     -3.577583      2.272670
  C      -3.087743     -4.545265      1.164690
  C      -2.515252     -5.850185      1.694980
  N      -3.303778     -6.248048      2.894608
  C      -4.520857     -6.996162      2.503569
  C      -5.569471     -6.857725      3.593089
  N      -5.774032     -5.441864      3.972850
  Mo     -3.991429     -4.415297      3.914769
  N      -2.719060     -5.094303      5.317090
  C      -1.722290     -5.992448      4.718658
  C      -2.463454     -7.008882      3.862746
  H      -1.128722     -6.540774      5.460666
  H      -0.996736     -5.434740      4.096834
  H      -3.114544     -7.587624      4.532030
  H      -1.783992     -7.695496      3.327897
  H      -6.481894     -7.320772      3.196074
  H      -5.279565     -7.460515      4.476057
  H      -4.922030     -6.542409      1.583963
  H      -4.281287     -8.054933      2.298936
  H      -2.472378     -4.196125      0.328272
  H      -4.088900     -4.726948      0.728767
  H      -1.474487     -5.676504      2.003182
  H      -2.530838     -6.656093      0.940805
  C      -0.420420     -1.267608     -3.494390
  C      -1.097146     -1.001797     -2.146698
  C      -2.010147     -2.171309     -1.737215
  N      -2.732175     -2.054337     -0.470154
  C      -3.730814     -0.991837     -0.424821
  C      -4.598953     -1.196052      0.810589
  C      -3.735674     -1.152557      2.074368
  C      -2.589082     -2.210330      2.051271
  C      -1.546908     -1.946928      3.201635
  C      -1.099310     -0.476478      3.422658
  C       0.407961     -0.539312      3.725713
  C       0.887354     -1.704251      2.849571
  C      -0.218845     -2.750977      3.046929
  C      -1.859509     -2.020096      0.699122
  C     -10.682688     -0.219058      5.807466
  C     -10.385517     -1.721706      5.810502
  C      -8.924625     -2.010911      5.456333
  N      -8.653282     -3.426157      5.221029
  C      -8.810447     -4.243816      6.432197
  C      -8.130664     -5.609231      6.250621
  C      -8.126692     -6.002873      4.772475
  C      -7.214495     -5.044241      3.941493
  C      -7.696909     -5.018868      2.440243
  C      -9.170124     -4.572845      2.207498
  C      -9.147233     -3.713330      0.931347
  C      -7.804769     -2.979307      1.022550
  C      -6.851118     -4.063753      1.547281
  C      -7.352027     -3.649744      4.607168
  C      -1.437147     -9.966263      9.733311
  C      -2.001590     -8.594694      9.352390
  C      -2.315431     -8.505256      7.848148
  N      -2.955766     -7.278122      7.380017
  C      -4.368772     -7.130170      7.782466
  C      -4.660975     -5.722500      8.300508
  C      -4.214506     -4.688436      7.267400
  C      -2.721412     -4.875738      6.788615
  C      -1.883861     -3.594835      7.118568
  C      -2.085499     -2.965506      8.527886
  C      -0.713784     -2.354532      8.928121
  C       0.152589     -2.438821      7.655690
  C      -0.353346     -3.721038      6.988629
  C      -2.154336     -6.077704      7.571270
  H       0.235831     -0.431884     -3.782323
  H      -1.171309     -1.400923     -4.291122
  H       0.193530     -2.183158     -3.452386
  H      -1.693114     -0.075313     -2.208654
  H      -0.327490     -0.841277     -1.371567
  H      -2.764685     -2.326516     -2.529711
  H      -1.401194     -3.094476     -1.689442
  H      -3.263224      0.020252     -0.382350
  H      -4.340520     -1.042142     -1.341628
  H      -5.379619     -0.419192      0.857825
  H      -5.107672     -2.171153      0.733389
  H      -3.309607     -0.142215      2.183085
  H      -4.369951     -1.339033      2.947844
  H      -2.033728     -2.321535      4.113848
  H      -1.253071      0.114185      2.505494
  H      -1.670418      0.021625      4.222366
  H       0.921871      0.410387      3.512261
  H       0.576478     -0.784707      4.789821
  H       0.936498     -1.384063      1.794364
  H       1.882340     -2.080366      3.133319
  H      -0.022117     -3.300005      3.980042
  H      -0.262087     -3.499954      2.242290
  H      -1.081579     -2.789197      0.563751
  H      -1.328888     -1.047002      0.775325
  H     -10.042448      0.312012      6.531769
  H     -10.502483      0.216433      4.810296
  H     -11.731679     -0.025089      6.078644
  H     -10.620788     -2.138071      6.804140
  H     -11.029139     -2.237964      5.077626
  H      -8.268301     -1.602389      6.263937
  H      -8.678125     -1.464908      4.527494
  H      -9.887732     -4.381368      6.619144
  H      -8.383342     -3.720791      7.320380
  H      -7.088617     -5.566862      6.606064
  H      -8.649404     -6.365858      6.857701
  H      -7.811548     -7.047280      4.663393
  H      -9.151337     -5.935323      4.377305
  H      -7.581337     -6.050586      2.066088
  H      -9.847102     -5.434470      2.106122
  H      -9.520517     -3.975921      3.062509
  H      -9.154648     -4.358008      0.034652
  H     -10.010618     -3.033097      0.861133
  H      -7.884217     -2.146759      1.745419
  H      -7.467573     -2.549835      0.066375
  H      -5.999086     -3.646719      2.108841
  H      -6.424052     -4.617847      0.696593
  H      -6.554457     -3.577470      5.375404
  H      -7.188788     -2.859389      3.854234
  H      -2.160690    -10.766335      9.503923
  H      -1.204322    -10.016716     10.808106
  H      -0.509898    -10.179393      9.174882
  H      -2.922733     -8.400682      9.930323
  H      -1.278857     -7.806548      9.624425
  H      -1.372408     -8.631969      7.282277
  H      -2.968870     -9.350467      7.566220
  H      -4.634870     -7.873425      8.554469
  H      -5.023431     -7.333007      6.910096
  H      -4.155535     -5.554979      9.265483
  H      -5.741999     -5.620318      8.489452
  H      -4.857753     -4.821220      6.381844
  H      -4.379030     -3.675770      7.671294
  H      -2.199366     -2.847835      6.368156
  H      -2.404825     -3.721336      9.262787
  H      -2.871158     -2.194744      8.505914
  H      -0.808755     -1.325655      9.306132
  H      -0.250938     -2.954232      9.728066
  H       1.231501     -2.458963      7.872983
  H      -0.043289     -1.572009      6.998643
  H       0.016010     -4.587843      7.562427
  H      -0.020935     -3.839455      5.945916
  H      -2.075196     -5.760960      8.631875
  H      -1.126785     -6.311801      7.258909
  N      -4.443934     -2.544321      4.981254
  H      -5.254529     -2.041167      4.602585
  H      -3.661585     -1.875468      4.955754
  H      -4.645605     -2.695624      5.979187
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661804-73Z4/orca E -6292.355550749678
  N      -3.181339     -3.574310      2.273952
  C      -3.124980     -4.551461      1.168720
  C      -2.525829     -5.841767      1.696543
  N      -3.283336     -6.246813      2.917318
  C      -4.493299     -7.035070      2.565710
  C      -5.528766     -6.881426      3.663111
  N      -5.751248     -5.452286      3.976575
  Mo     -4.001526     -4.404837      3.924585
  N      -2.718856     -5.047363      5.317657
  C      -1.692769     -5.922342      4.728917
  C      -2.403661     -6.967783      3.884756
  H      -1.090205     -6.441942      5.484043
  H      -0.979587     -5.348545      4.109628
  H      -3.029951     -7.570144      4.556216
  H      -1.707290     -7.628548      3.341214
  H      -6.442822     -7.374208      3.302281
  H      -5.217507     -7.434289      4.569743
  H      -4.908312     -6.621366      1.634234
  H      -4.227997     -8.092820      2.393690
  H      -2.528840     -4.194865      0.323368
  H      -4.129254     -4.743105      0.748060
  H      -1.482074     -5.657361      1.985873
  H      -2.548168     -6.656549      0.953193
  C      -0.437324     -1.233913     -3.466183
  C      -1.123405     -0.976849     -2.123282
  C      -2.035014     -2.149052     -1.725817
  N      -2.761177     -2.042733     -0.460571
  C      -3.763120     -0.983601     -0.418035
  C      -4.621488     -1.166606      0.826663
  C      -3.747261     -1.136164      2.081206
  C      -2.616280     -2.202413      2.056232
  C      -1.576895     -1.960349      3.208582
  C      -1.043182     -0.512032      3.379466
  C       0.446975     -0.657802      3.731523
  C       0.875736     -1.885657      2.917727
  C      -0.299117     -2.853204      3.120389
  C      -1.886784     -2.011925      0.705373
  C     -10.595809     -0.178795      5.767892
  C     -10.316622     -1.683115      5.761489
  C      -8.866764     -1.988795      5.385110
  N      -8.606426     -3.408478      5.174563
  C      -8.771111     -4.203122      6.400730
  C      -8.098324     -5.576541      6.247315
  C      -8.085726     -6.003407      4.779584
  C      -7.189006     -5.053451      3.934811
  C      -7.671126     -5.048843      2.443286
  C      -9.163141     -4.662143      2.224944
  C      -9.183428     -3.801466      0.951283
  C      -7.869763     -3.016035      1.037760
  C      -6.869404     -4.065458      1.543897
  C      -7.303099     -3.648962      4.576282
  C      -1.427020     -9.971406      9.633207
  C      -2.019914     -8.605816      9.281501
  C      -2.309579     -8.479630      7.776994
  N      -2.960588     -7.249681      7.331331
  C      -4.374887     -7.128794      7.736168
  C      -4.684854     -5.732717      8.269746
  C      -4.238575     -4.677802      7.257970
  C      -2.740554     -4.836226      6.796247
  C      -1.918130     -3.556892      7.150517
  C      -2.090952     -2.984892      8.588107
  C      -0.721001     -2.357678      8.967652
  C       0.108057     -2.378137      7.668384
  C      -0.391781     -3.643267      6.966370
  C      -2.172283     -6.048151      7.557682
  H       0.219063     -0.397550     -3.748970
  H      -1.179973     -1.366345     -4.269908
  H       0.179022     -2.147256     -3.427055
  H      -1.719296     -0.050466     -2.182660
  H      -0.360596     -0.814871     -1.342363
  H      -2.784873     -2.303167     -2.522256
  H      -1.426270     -3.072144     -1.681708
  H      -3.299511      0.030549     -0.397023
  H      -4.377692     -1.047736     -1.330097
  H      -5.383806     -0.372542      0.880326
  H      -5.157564     -2.125684      0.756162
  H      -3.298012     -0.134895      2.176140
  H      -4.373053     -1.290979      2.967278
  H      -2.096049     -2.257828      4.131730
  H      -1.134048      0.045388      2.433648
  H      -1.606458      0.056949      4.135226
  H       1.027355      0.247797      3.501499
  H       0.567551     -0.869306      4.808813
  H       0.973471     -1.611997      1.853382
  H       1.837615     -2.310176      3.241667
  H      -0.162421     -3.378939      4.077198
  H      -0.368788     -3.629466      2.345450
  H      -1.107775     -2.777657      0.567231
  H      -1.352045     -1.041093      0.784528
  H      -9.940444      0.344729      6.483150
  H     -10.425530      0.259920      4.771135
  H     -11.636990      0.029854      6.054649
  H     -10.544235     -2.102294      6.755368
  H     -10.977332     -2.190435      5.038167
  H      -8.190982     -1.567944      6.170685
  H      -8.632181     -1.464446      4.441670
  H      -9.848183     -4.326735      6.594042
  H      -8.340370     -3.663962      7.276988
  H      -7.059577     -5.532529      6.611817
  H      -8.621518     -6.317790      6.868637
  H      -7.756842     -7.046761      4.688080
  H      -9.108546     -5.959330      4.376726
  H      -7.518768     -6.075585      2.072040
  H      -9.808272     -5.548691      2.136065
  H      -9.526840     -4.078063      3.084948
  H      -9.171212     -4.443699      0.053489
  H     -10.074323     -3.158511      0.885847
  H      -7.975613     -2.196683      1.771836
  H      -7.555261     -2.558255      0.087846
  H      -6.022751     -3.618372      2.089130
  H      -6.433175     -4.603437      0.687642
  H      -6.505902     -3.574810      5.348415
  H      -7.121355     -2.869679      3.817259
  H      -2.123420    -10.783845      9.368939
  H      -1.210136    -10.050535     10.708831
  H      -0.485530    -10.147744      9.087110
  H      -2.954267     -8.450486      9.849139
  H      -1.325672     -7.806617      9.591377
  H      -1.357365     -8.579342      7.222271
  H      -2.943985     -9.326299      7.459923
  H      -4.626003     -7.883704      8.501446
  H      -5.029298     -7.333857      6.865031
  H      -4.193500     -5.574251      9.243201
  H      -5.768241     -5.641888      8.447766
  H      -4.881336     -4.801992      6.369948
  H      -4.416593     -3.673392      7.674979
  H      -2.267140     -2.784610      6.443573
  H      -2.371233     -3.773452      9.303300
  H      -2.896381     -2.235953      8.618066
  H      -0.823978     -1.347425      9.389120
  H      -0.221935     -2.975728      9.730192
  H       1.192688     -2.380476      7.851289
  H      -0.122943     -1.492348      7.049817
  H       0.012519     -4.524826      7.491687
  H      -0.089557     -3.715401      5.911312
  H      -2.099034     -5.749726      8.624663
  H      -1.140105     -6.265902      7.252435
  N      -4.491276     -2.513101      4.998098
  H      -5.325258     -2.036595      4.637185
  H      -3.731903     -1.822664      4.950618
  H      -4.667148     -2.665205      5.998823
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661804-73Z4/orca E -6292.356579675872
  N      -3.151757     -3.602225      2.322355
  C      -3.098466     -4.576336      1.211984
  C      -2.494509     -5.864550      1.727842
  N      -3.245958     -6.280599      2.949322
  C      -4.460101     -7.067429      2.604056
  C      -5.486737     -6.898287      3.703033
  N      -5.695447     -5.462838      3.981079
  Mo     -3.961438     -4.428872      3.969279
  N      -2.691406     -5.088186      5.346708
  C      -1.663682     -5.969330      4.766845
  C      -2.369317     -7.006122      3.914529
  H      -1.077670     -6.488725      5.533482
  H      -0.939954     -5.396666      4.164684
  H      -3.001411     -7.617457      4.570623
  H      -1.674499     -7.658288      3.361222
  H      -6.412860     -7.386984      3.361579
  H      -5.174448     -7.425798      4.622050
  H      -4.865586     -6.658714      1.668015
  H      -4.191680     -8.124764      2.439668
  H      -2.511120     -4.208359      0.366801
  H      -4.105829     -4.758739      0.799157
  H      -1.451032     -5.689083      2.018886
  H      -2.522535     -6.678721      0.985323
  C      -0.692077     -1.119120     -3.468285
  C      -1.337575     -0.900411     -2.101988
  C      -2.195557     -2.104060     -1.689057
  N      -2.875736     -2.038356     -0.397228
  C      -3.906852     -1.013118     -0.309725
  C      -4.701668     -1.211169      0.972722
  C      -3.773907     -1.173523      2.184383
  C      -2.627419     -2.206745      2.104333
  C      -1.555488     -1.963488      3.212583
  C      -1.133592     -0.492391      3.476774
  C       0.373850     -0.542488      3.764007
  C       0.863589     -1.648522      2.824069
  C      -0.216377     -2.727669      2.975136
  C      -1.955776     -1.991606      0.728886
  C     -10.492242     -0.077964      5.526196
  C     -10.231553     -1.582007      5.565097
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  N      -8.538934     -3.344114      5.051464
  C      -8.720116     -4.076007      6.313128
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  C      -8.019244     -5.955245      4.794457
  C      -7.126428     -5.045243      3.916059
  C      -7.601747     -5.111819      2.436932
  C      -9.099099     -4.754424      2.214019
  C      -9.135321     -3.955052      0.904801
  C      -7.828355     -3.156265      0.949388
  C      -6.813557     -4.173138      1.487465
  C      -7.226550     -3.617394      4.492885
  C      -1.572451    -10.050114      9.634453
  C      -2.129553     -8.669534      9.295920
  C      -2.411911     -8.520724      7.794567
  N      -3.020391     -7.266903      7.358324
  C      -4.422494     -7.099471      7.780782
  C      -4.676491     -5.691838      8.305647
  C      -4.194156     -4.657505      7.289272
  C      -2.708899     -4.864602      6.832467
  C      -1.842768     -3.621891      7.181736
  C      -2.019767     -3.012331      8.602964
  C      -0.634572     -2.429842      8.991961
  C       0.219507     -2.522116      7.714363
  C      -0.320500     -3.779645      7.033580
  C      -2.188560     -6.099432      7.590281
  H      -0.072789     -0.262581     -3.766399
  H      -1.454126     -1.266646     -4.248200
  H      -0.046918     -2.010790     -3.465129
  H      -1.961090      0.007648     -2.126716
  H      -0.555372     -0.719813     -1.346974
  H      -2.967336     -2.274383     -2.458879
  H      -1.559773     -3.008161     -1.679901
  H      -3.477596      0.014967     -0.317262
  H      -4.556425     -1.100795     -1.193601
  H      -5.468378     -0.426699      1.065835
  H      -5.233013     -2.170954      0.922096
  H      -3.329745     -0.168347      2.254991
  H      -4.350378     -1.320665      3.104830
  H      -1.982666     -2.374403      4.139870
  H      -1.309787      0.126232      2.584026
  H      -1.710595     -0.031962      4.291009
  H       0.869993      0.424356      3.605536
  H       0.552942     -0.841016      4.811123
  H       0.888970     -1.270261      1.789385
  H       1.870779     -2.014886      3.064893
  H       0.011111     -3.335237      3.860011
  H      -0.263521     -3.422634      2.127506
  H      -1.162537     -2.732877      0.554847
  H      -1.439148     -1.011067      0.792402
  H      -9.831155      0.461385      6.221118
  H     -10.320137      0.329868      4.518955
  H     -11.527384      0.155371      5.807993
  H     -10.462554     -1.969764      6.569231
  H     -10.900950     -2.104282      4.862878
  H      -8.103732     -1.463290      5.952623
  H      -8.554604     -1.441937      4.226840
  H      -9.797381     -4.179659      6.507270
  H      -8.292429     -3.494513      7.161993
  H      -7.021372     -5.400516      6.616006
  H      -8.584606     -6.164764      6.885809
  H      -7.682793     -6.999511      4.750681
  H      -9.035945     -5.942257      4.377623
  H      -7.442363     -6.153485      2.118543
  H      -9.736631     -5.648596      2.180391
  H      -9.458324     -4.131199      3.048195
  H      -9.122440     -4.636046      0.038074
  H     -10.032397     -3.327159      0.813427
  H      -7.935878     -2.313270      1.653626
  H      -7.524336     -2.727160     -0.015096
  H      -5.958616     -3.697660      1.993012
  H      -6.386570     -4.750726      0.653824
  H      -6.445567     -3.523686      5.276888
  H      -7.012256     -2.869991      3.714016
  H      -2.285149    -10.842767      9.361720
  H      -1.358758    -10.149474     10.707048
  H      -0.636216    -10.247596      9.090592
  H      -3.058075     -8.494707      9.864396
  H      -1.419669     -7.890690      9.617200
  H      -1.465751     -8.648807      7.238585
  H      -3.071551     -9.342450      7.467736
  H      -4.684616     -7.838607      8.556341
  H      -5.094991     -7.291373      6.922658
  H      -4.179797     -5.547289      9.277200
  H      -5.753403     -5.556911      8.485344
  H      -4.852714     -4.757181      6.409724
  H      -4.331976     -3.646972      7.703421
  H      -2.134691     -2.844464      6.457045
  H      -2.344163     -3.769938      9.329760
  H      -2.797740     -2.236645      8.599645
  H      -0.702461     -1.407892      9.386858
  H      -0.178078     -3.045774      9.780351
  H       1.297298     -2.564277      7.920361
  H       0.045210     -1.646267      7.065659
  H       0.030889     -4.665156      7.587206
  H       0.002461     -3.893417      5.992251
  H      -2.097147     -5.806144      8.657091
  H      -1.165712     -6.354177      7.289487
  N      -4.430745     -2.506207      5.076147
  H      -5.261011     -2.017948      4.728331
  H      -3.665866     -1.826172      5.030938
  H      -4.604031     -2.669982      6.072166
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661804-73Z4/orca E -6292.357107983543
  N      -3.221085     -3.545612      2.312329
  C      -3.165469     -4.514385      1.200433
  C      -2.536366     -5.792697      1.703769
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  C      -4.473399     -7.018814      2.596099
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  N      -5.702226     -5.435449      4.001241
  Mo     -3.983563     -4.382505      3.976324
  N      -2.688174     -5.047812      5.324293
  C      -1.661137     -5.912653      4.721552
  C      -2.370210     -6.948502      3.874221
  H      -1.055510     -6.430103      5.473138
  H      -0.956833     -5.325777      4.110227
  H      -2.987276     -7.570159      4.534705
  H      -1.678752     -7.591265      3.304987
  H      -6.405668     -7.365475      3.393002
  H      -5.139706     -7.389046      4.625985
  H      -4.896443     -6.605735      1.670053
  H      -4.194621     -8.071552      2.417636
  H      -2.594498     -4.131833      0.348942
  H      -4.175876     -4.710371      0.800935
  H      -1.492347     -5.604213      1.984816
  H      -2.560315     -6.605164      0.958669
  C      -0.502776     -1.201758     -3.417886
  C      -1.196034     -0.949204     -2.081904
  C      -2.098616     -2.126723     -1.688722
  N      -2.827261     -2.028787     -0.425331
  C      -3.837269     -0.980980     -0.394771
  C      -4.686338     -1.141810      0.856720
  C      -3.809420     -1.107958      2.105686
  C      -2.676244     -2.158297      2.089106
  C      -1.644268     -1.900326      3.229449
  C      -1.184535     -0.432013      3.442263
  C       0.302983     -0.517481      3.808466
  C       0.799666     -1.679967      2.944813
  C      -0.322501     -2.715719      3.088267
  C      -1.950798     -1.983606      0.734695
  C     -10.547225     -0.063787      5.512190
  C     -10.261167     -1.560879      5.593852
  C      -8.835877     -1.889548      5.159479
  N      -8.561448     -3.318192      5.079111
  C      -8.671595     -3.984551      6.384234
  C      -7.987575     -5.358883      6.348683
  C      -7.996493     -5.921643      4.933417
  C      -7.147147     -5.044860      3.974085
  C      -7.665297     -5.202183      2.515206
  C      -9.156051     -4.816401      2.291432
  C      -9.189953     -4.099002      0.935459
  C      -7.858750     -3.342500      0.912833
  C      -6.870067     -4.365864      1.483881
  C      -7.264451     -3.594392      4.484422
  C      -1.543454    -10.113208      9.482513
  C      -2.107596     -8.725329      9.192027
  C      -2.414061     -8.535982      7.699953
  N      -3.020812     -7.267540      7.304988
  C      -4.415554     -7.100971      7.751794
  C      -4.655144     -5.699267      8.296775
  C      -4.175087     -4.654802      7.289294
  C      -2.696173     -4.858219      6.818362
  C      -1.831539     -3.624262      7.191141
  C      -1.995693     -3.060682      8.632765
  C      -0.609464     -2.487720      9.027588
  C       0.232570     -2.535435      7.741358
  C      -0.309911     -3.770035      7.022157
  C      -2.179720     -6.110906      7.554398
  H       0.146918     -0.363753     -3.703447
  H      -1.236281     -1.344021     -4.225410
  H       0.121548     -2.107007     -3.377324
  H      -1.794965     -0.026704     -2.142717
  H      -0.440176     -0.777385     -1.298902
  H      -2.843503     -2.288625     -2.486244
  H      -1.486333     -3.045654     -1.644015
  H      -3.386622      0.037895     -0.401906
  H      -4.452886     -1.069178     -1.302682
  H      -5.436003     -0.337402      0.907130
  H      -5.238166     -2.088959      0.795550
  H      -3.349609     -0.109625      2.180535
  H      -4.426755     -1.227618      3.001788
  H      -2.124648     -2.249534      4.156239
  H      -1.293025      0.146093      2.512517
  H      -1.785083      0.087477      4.202157
  H       0.840278      0.424297      3.634066
  H       0.419068     -0.773051      4.874815
  H       0.888256     -1.350299      1.897032
  H       1.780881     -2.066770      3.251525
  H      -0.158641     -3.293019      4.006702
  H      -0.353074     -3.444101      2.268844
  H      -1.171214     -2.747408      0.602808
  H      -1.410003     -1.016109      0.800461
  H      -9.859911      0.510976      6.150667
  H     -10.433699      0.307896      4.483136
  H     -11.569860      0.166343      5.838395
  H     -10.432509     -1.913036      6.622379
  H     -10.958953     -2.119227      4.949631
  H      -8.118393     -1.382569      5.851991
  H      -8.664640     -1.463697      4.156645
  H      -9.736709     -4.090854      6.634530
  H      -8.212873     -3.353474      7.179798
  H      -6.945763     -5.275436      6.692111
  H      -8.489746     -6.041153      7.048324
  H      -7.647638     -6.960687      4.928707
  H      -9.028458     -5.945447      4.557834
  H      -7.545735     -6.269573      2.271742
  H      -9.820149     -5.690735      2.324602
  H      -9.481474     -4.130312      3.087479
  H      -9.211982     -4.831692      0.112318
  H     -10.067948     -3.448989      0.817935
  H      -7.924047     -2.462681      1.575562
  H      -7.560339     -2.973475     -0.077858
  H      -5.977534     -3.900006      1.929795
  H      -6.499536     -5.015564      0.676972
  H      -6.465009     -3.449947      5.236256
  H      -7.088127     -2.879493      3.666912
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  H      -1.313980    -10.243374     10.548448
  H      -0.614980    -10.293211      8.920054
  H      -3.025912     -8.567517      9.780972
  H      -1.393181     -7.954706      9.522587
  H      -1.478224     -8.655320      7.125314
  H      -3.084323     -9.345028      7.362901
  H      -4.670335     -7.848438      8.521674
  H      -5.101167     -7.276922      6.900590
  H      -4.148762     -5.570954      9.265184
  H      -5.728986     -5.558742      8.488921
  H      -4.841816     -4.737323      6.414899
  H      -4.305136     -3.650192      7.720060
  H      -2.136484     -2.825150      6.494371
  H      -2.311069     -3.841501      9.338428
  H      -2.775526     -2.287538      8.661041
  H      -0.676094     -1.479669      9.456736
  H      -0.144340     -3.128160      9.791029
  H       1.312219     -2.581131      7.936542
  H       0.050780     -1.639042      7.125022
  H       0.051387     -4.673264      7.539322
  H       0.003192     -3.843064      5.974259
  H      -2.082596     -5.838982      8.626129
  H      -1.158884     -6.367585      7.248934
  N      -4.407165     -2.449435      5.110377
  H      -5.235047     -1.946107      4.781384
  H      -3.629956     -1.782858      5.059940
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141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661804-73Z4/orca E -6292.357276928189
  N      -3.170360     -3.560062      2.334699
  C      -3.105834     -4.525805      1.227667
  C      -2.492321     -5.806043      1.748602
  N      -3.245806     -6.228760      2.958092
  C      -4.442666     -7.021123      2.597644
  C      -5.473794     -6.859612      3.693645
  N      -5.704771     -5.429346      3.967988
  Mo     -3.973303     -4.386715      3.988239
  N      -2.705118     -5.063472      5.365880
  C      -1.670042     -5.917890      4.771734
  C      -2.368064     -6.953776      3.912584
  H      -1.063875     -6.436250      5.522134
  H      -0.967919     -5.322421      4.162555
  H      -2.992888     -7.573477      4.567668
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  H      -6.388586     -7.367619      3.362683
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  H      -4.846723     -6.610955      1.661928
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  H      -2.518303     -4.151324      0.382878
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  H      -1.453640     -5.616259      2.049928
  H      -2.499558     -6.618464      1.001848
  C      -0.642106     -1.120553     -3.464454
  C      -1.288427     -0.892619     -2.100214
  C      -2.170396     -2.083120     -1.693987
  N      -2.855971     -2.009840     -0.404618
  C      -3.873027     -0.972111     -0.322305
  C      -4.678079     -1.164909      0.953560
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  C      -1.552675     -1.928598      3.221189
  C      -1.021952     -0.476099      3.362309
  C       0.461926     -0.616855      3.724968
  C       0.896774     -1.838224      2.910830
  C      -0.271893     -2.811182      3.109401
  C      -1.944175     -1.982495      0.730004
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  C      -8.049787     -5.953176      4.799175
  C      -7.154026     -5.043843      3.901906
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  C      -9.197688     -4.051036      0.857809
  C      -7.946992     -3.176072      0.941932
  C      -6.885641     -4.149028      1.472373
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  C      -1.509237    -10.079034      9.579024
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  C      -2.430754     -8.524300      7.801831
  N      -3.037535     -7.256620      7.405072
  C      -4.422176     -7.070457      7.875365
  C      -4.647332     -5.650852      8.382327
  C      -4.176975     -4.639253      7.336340
  C      -2.703753     -4.860509      6.854220
  C      -1.832522     -3.620066      7.196520
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  C      -2.184675     -6.100676      7.616069
  H      -0.010360     -0.271608     -3.759230
  H      -1.404556     -1.257122     -4.245951
  H      -0.009598     -2.021160     -3.458015
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  H      -2.942553     -2.235734     -2.467247
  H      -1.550453     -2.998034     -1.685395
  H      -3.432189      0.051270     -0.326303
  H      -4.520150     -1.051002     -1.209309
  H      -5.438370     -0.373560      1.038402
  H      -5.209092     -2.125477      0.898280
  H      -3.309397     -0.129846      2.241160
  H      -4.350065     -1.273384      3.083898
  H      -2.038112     -2.213528      4.165057
  H      -1.105582      0.061022      2.405810
  H      -1.590650      0.107090      4.101092
  H       1.042643      0.289561      3.505424
  H       0.573946     -0.831013      4.800288
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  H       1.860487     -2.257404      3.231261
  H      -0.127724     -3.351436      4.054948
  H      -0.342927     -3.575602      2.326118
  H      -1.171938     -2.745933      0.559176
  H      -1.401773     -1.015101      0.792493
  H      -9.927148      0.429501      6.224177
  H     -10.441313      0.310267      4.527949
  H     -11.628635      0.114405      5.833486
  H     -10.531627     -2.006214      6.560599
  H     -11.001636     -2.130311      4.861613
  H      -8.189482     -1.451196      5.891275
  H      -8.678477     -1.465263      4.176506
  H      -9.845876     -4.181436      6.508732
  H      -8.335834     -3.480488      7.140301
  H      -7.073329     -5.397509      6.628299
  H      -8.640770     -6.158145      6.881130
  H      -7.703689     -6.991267      4.771329
  H      -9.067882     -5.958387      4.386631
  H      -7.409832     -6.163124      2.087781
  H      -9.725294     -5.784189      2.108834
  H      -9.544156     -4.258884      2.988768
  H      -9.121456     -4.721321     -0.014063
  H     -10.128755     -3.476545      0.751971
  H      -8.116354     -2.361023      1.665704
  H      -7.659666     -2.709307     -0.010644
  H      -6.053464     -3.641185      1.985248
  H      -6.438224     -4.697608      0.630081
  H      -6.527352     -3.510150      5.258543
  H      -7.082067     -2.869038      3.691604
  H      -2.233962    -10.866518      9.323422
  H      -1.250800    -10.194600     10.640385
  H      -0.597148    -10.265589      8.992195
  H      -2.978067     -8.525198      9.902801
  H      -1.350241     -7.921206      9.582675
  H      -1.513114     -8.659638      7.201775
  H      -3.119557     -9.331853      7.499627
  H      -4.668410     -7.793848      8.670755
  H      -5.121207     -7.265926      7.039275
  H      -4.123954     -5.497695      9.337711
  H      -5.717113     -5.499457      8.588273
  H      -4.846358     -4.745725      6.467448
  H      -4.302470     -3.623325      7.741066
  H      -2.181589     -2.819918      6.520073
  H      -2.212188     -3.862142      9.360436
  H      -2.718588     -2.302726      8.719815
  H      -0.597709     -1.486486      9.429869
  H      -0.035379     -3.134603      9.724339
  H       1.331853     -2.553296      7.814734
  H       0.024425     -1.613262      7.072514
  H       0.078228     -4.652368      7.444956
  H      -0.053196     -3.799284      5.892922
  H      -2.076591     -5.807798      8.680631
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  H      -5.204423     -1.926126      4.724213
  H      -3.606520     -1.794579      5.072708
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141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661804-73Z4/orca E -6292.358377129052
  N      -3.188279     -3.563466      2.319880
  C      -3.135567     -4.545424      1.221743
  C      -2.512068     -5.819618      1.748681
  N      -3.244463     -6.230899      2.978620
  C      -4.443223     -7.043045      2.652289
  C      -5.462193     -6.861749      3.757068
  N      -5.696637     -5.423389      3.988166
  Mo     -3.973799     -4.374635      3.988454
  N      -2.694495     -5.024710      5.365862
  C      -1.650969     -5.875177      4.776498
  C      -2.343168     -6.930797      3.934954
  H      -1.035066     -6.375909      5.532366
  H      -0.957019     -5.280838      4.156638
  H      -2.951765     -7.553287      4.603455
  H      -1.637684     -7.572956      3.380633
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  H      -4.862957     -6.659928      1.711417
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  H      -1.468015     -5.624974      2.028568
  H      -2.531363     -6.641635      1.012791
  C      -0.591923     -1.177316     -3.474134
  C      -1.249075     -0.935872     -2.116702
  C      -2.143005     -2.117254     -1.710405
  N      -2.839023     -2.030929     -0.426889
  C      -3.851408     -0.985986     -0.359015
  C      -4.665089     -1.160714      0.914869
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  C      -2.626211     -2.186668      2.086186
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  C      -1.092261     -0.477676      3.420995
  C       0.397829     -0.574546      3.775210
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  C      -0.241808     -2.761170      3.033313
  C      -1.934845     -2.000053      0.713740
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  C      -7.266179     -3.600295      4.480994
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  C      -2.426847     -8.528923      7.703734
  N      -3.039377     -7.254146      7.338017
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  C      -4.680220     -5.686309      8.330702
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  C      -1.856826     -3.603801      7.233868
  C      -1.996676     -3.067973      8.689323
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  H       0.048516     -0.334325     -3.769677
  H      -1.348580     -1.314344     -4.262336
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  H      -1.849176     -0.012183     -2.153873
  H      -0.471092     -0.774127     -1.352376
  H      -2.909954     -2.269557     -2.489565
  H      -1.529447     -3.037108     -1.691233
  H      -3.404109      0.035059     -0.370138
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  H      -4.347218     -1.252086      3.048953
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  H      -1.202193      0.105087      2.493615
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  H       0.938502      0.367984      3.609484
  H       0.521913     -0.846787      4.837440
  H       0.961103     -1.384392      1.845108
  H       1.865841     -2.121617      3.183379
  H      -0.067291     -3.352244      3.943215
  H      -0.284762     -3.478638      2.203501
  H      -1.160987     -2.765614      0.554644
  H      -1.391603     -1.033206      0.775220
  H      -9.884386      0.482099      6.176033
  H     -10.413510      0.321448      4.486645
  H     -11.589576      0.155296      5.807663
  H     -10.481598     -1.947223      6.576439
  H     -10.968514     -2.113288      4.885124
  H      -8.146660     -1.407795      5.872096
  H      -8.650926     -1.458401      4.162201
  H      -9.784841     -4.131178      6.569849
  H      -8.267991     -3.412018      7.163985
  H      -7.003222     -5.332592      6.668687
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  H      -9.776314     -5.749740      2.244579
  H      -9.521742     -4.196548      3.058839
  H      -9.197238     -4.788229      0.064422
  H     -10.147322     -3.485359      0.807764
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  H      -7.676597     -2.822509     -0.050532
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  H      -6.487550     -4.813429      0.639451
  H      -6.481610     -3.476738      5.254830
  H      -7.068365     -2.867319      3.683390
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  H      -1.259373    -10.271812     10.505540
  H      -0.589304    -10.290962      8.861530
  H      -2.993545     -8.593240      9.798779
  H      -1.367053     -7.968091      9.511048
  H      -1.502739     -8.641726      7.107786
  H      -3.107428     -9.332629      7.372574
  H      -4.674476     -7.834678      8.580139
  H      -5.121661     -7.285343      6.954524
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  H      -5.755803     -5.549794      8.519391
  H      -4.855495     -4.745644      6.432033
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  H      -2.191487     -2.797907      6.557941
  H      -2.286686     -3.866295      9.387526
  H      -2.783892     -2.302869      8.748830
  H      -0.680386     -1.485018      9.515176
  H      -0.119674     -3.134322      9.808282
  H       1.290551     -2.532692      7.933922
  H      -0.002224     -1.589135      7.168605
  H       0.050706     -4.633562      7.516640
  H      -0.046572     -3.766430      5.969653
  H      -2.100089     -5.831268      8.662543
  H      -1.175235     -6.356203      7.280787
  N      -4.421168     -2.422856      5.079375
  H      -5.239920     -1.923522      4.718705
  H      -3.639159     -1.759828      5.039645
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141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661804-73Z4/orca E -6292.357691172776
  N      -3.203329     -3.555371      2.378911
  C      -3.153235     -4.518042      1.261791
  C      -2.512497     -5.797723      1.753439
  N      -3.229604     -6.240631      2.982877
  C      -4.433383     -7.046631      2.654056
  C      -5.437630     -6.885422      3.774722
  N      -5.665725     -5.450083      4.028445
  Mo     -3.949969     -4.403996      4.043212
  N      -2.649992     -5.078468      5.383432
  C      -1.614833     -5.919169      4.762926
  C      -2.317656     -6.961056      3.914567
  H      -0.985295     -6.428844      5.500787
  H      -0.932003     -5.313978      4.143126
  H      -2.918226     -7.595451      4.579290
  H      -1.621126     -7.592915      3.338428
  H      -6.362553     -7.401684      3.477464
  H      -5.079394     -7.383957      4.693503
  H      -4.862696     -6.643191      1.726311
  H      -4.150275     -8.099432      2.483263
  H      -2.594380     -4.131741      0.405165
  H      -4.166990     -4.720780      0.872734
  H      -1.467014     -5.602184      2.026108
  H      -2.534327     -6.604715      1.001625
  C      -0.739379     -1.034320     -3.403377
  C      -1.410303     -0.829506     -2.046962
  C      -2.229522     -2.062084     -1.637303
  N      -2.929401     -2.015093     -0.354263
  C      -4.004961     -1.034848     -0.290143
  C      -4.803011     -1.247809      0.988283
  C      -3.889434     -1.152107      2.207367
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  C      -1.660925     -1.856556      3.274855
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  C       0.235004     -0.399812      3.836688
  C       0.768707     -1.535121      2.957755
  C      -0.307616     -2.617335      3.111323
  C      -2.028247     -1.923379      0.784800
  C     -10.492141      0.021463      5.159842
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  C      -8.018960     -5.264667      6.316095
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  C      -7.104091     -5.052917      3.953293
  C      -7.592371     -5.256053      2.487868
  C      -9.094088     -4.933150      2.236101
  C      -9.138611     -4.277837      0.849453
  C      -7.846914     -3.455282      0.817253
  C      -6.817871     -4.403964      1.447422
  C      -7.215043     -3.582979      4.405272
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  N      -3.113132     -7.253794      7.391425
  C      -4.471431     -6.994261      7.903696
  C      -4.606975     -5.561451      8.406203
  C      -4.086260     -4.582127      7.354088
  C      -2.626394     -4.880998      6.872077
  C      -1.682014     -3.696479      7.215864
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  C      -0.304832     -2.663528      9.005610
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  C      -0.180385     -3.912762      6.957932
  C      -2.181460     -6.160904      7.609605
  H      -0.152229     -0.154953     -3.702349
  H      -1.485472     -1.220501     -4.191215
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  H      -2.065750      0.055493     -2.086702
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  H      -2.985400     -2.263880     -2.415688
  H      -1.560847     -2.942371     -1.615530
  H      -3.622207      0.011771     -0.311149
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  H      -5.285535     -2.235078      0.948101
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  H      -4.471211     -1.300357      3.123015
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  H      -1.872231      0.124811      4.250210
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  H       0.372326     -0.659864      4.900808
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  H      -9.824588      0.613112      5.805019
  H     -10.329221      0.349643      4.121856
  H     -11.525713      0.275370      5.431694
  H     -10.444682     -1.781962      6.349121
  H     -10.910247     -2.051732      4.666239
  H      -8.096944     -1.304255      5.645544
  H      -8.577137     -1.458803      3.935762
  H      -9.761041     -3.966037      6.492870
  H      -8.245090     -3.222990      7.056847
  H      -6.990625     -5.178666      6.698424
  H      -8.556856     -5.913473      7.021576
  H      -7.618116     -6.926179      4.981838
  H      -8.998708     -5.940728      4.521067
  H      -7.432007     -6.322094      2.262757
  H      -9.727259     -5.828675      2.302939
  H      -9.449708     -4.220144      2.995487
  H      -9.106639     -5.046091      0.058963
  H     -10.046579     -3.679017      0.689452
  H      -7.969576     -2.554283      1.443058
  H      -7.555364     -3.114951     -0.186584
  H      -5.963442     -3.875009      1.897808
  H      -6.394608     -5.055437      0.667405
  H      -6.436374     -3.416670      5.178870
  H      -7.002050     -2.902568      3.566748
  H      -2.497591    -10.956446      9.203453
  H      -1.437702    -10.381910     10.506958
  H      -0.834335    -10.454771      8.839609
  H      -3.071561     -8.583319      9.855857
  H      -1.417082     -8.079369      9.503226
  H      -1.692421     -8.750698      7.111117
  H      -3.331199     -9.321114      7.440940
  H      -4.727463     -7.698050      8.714406
  H      -5.207581     -7.162180      7.093456
  H      -4.068247     -5.434326      9.357510
  H      -5.664631     -5.345963      8.619342
  H      -4.765266     -4.658204      6.487642
  H      -4.158518     -3.557169      7.750654
  H      -1.988797     -2.872927      6.548982
  H      -2.063704     -3.923030      9.383116
  H      -2.470466     -2.331621      8.752573
  H      -0.292514     -1.662481      9.457187
  H       0.162571     -3.346365      9.730833
  H       1.550161     -2.836290      7.812376
  H       0.301782     -1.806367      7.088168
  H       0.162521     -4.848943      7.428011
  H       0.069618     -3.966899      5.890544
  H      -2.040175     -5.889974      8.676178
  H      -1.189785     -6.496184      7.282230
  N      -4.381144     -2.475642      5.200431
  H      -5.204731     -1.965833      4.867876
  H      -3.598882     -1.813975      5.168362
  H      -4.552514     -2.669738      6.192213
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661804-73Z4/orca E -6292.358816200278
  N      -3.194174     -3.550231      2.343015
  C      -3.129708     -4.524295      1.238958
  C      -2.496176     -5.796926      1.756481
  N      -3.228122     -6.223665      2.981264
  C      -4.425636     -7.033391      2.645386
  C      -5.442774     -6.861298      3.752983
  N      -5.677011     -5.424574      3.993647
  Mo     -3.960674     -4.375578      4.011575
  N      -2.677530     -5.036577      5.377897
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  C      -2.326840     -6.931054      3.931048
  H      -1.005481     -6.376202      5.520197
  H      -0.951074     -5.274534      4.151356
  H      -2.934052     -7.556730      4.597924
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  H      -4.844455     -6.639653      1.708942
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  H      -1.454471     -5.596548      2.040018
  H      -2.507082     -6.613217      1.014445
  C      -0.663452     -1.118665     -3.451017
  C      -1.322456     -0.890236     -2.092548
  C      -2.187189     -2.091465     -1.682388
  N      -2.880831     -2.019871     -0.397189
  C      -3.918853     -1.001019     -0.328660
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  C      -3.804838     -1.127120      2.168606
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  C      -1.594886     -1.900983      3.228204
  C      -1.134944     -0.430568      3.423401
  C       0.354695     -0.515361      3.780359
  C       0.844961     -1.676510      2.910134
  C      -0.273002     -2.714872      3.069395
  C      -1.973870     -1.965686      0.739954
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  C      -6.872952     -4.318948      1.452516
  C      -7.246781     -3.585933      4.436814
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  C      -2.520823     -8.548850      7.705009
  N      -3.095434     -7.248872      7.370139
  C      -4.460721     -7.039921      7.885524
  C      -4.646456     -5.613273      8.389298
  C      -4.157257     -4.615264      7.339656
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  C      -1.790422     -3.641828      7.240682
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  C      -0.500843     -2.566263      9.069943
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  C      -2.201107     -6.127743      7.601167
  H      -0.044667     -0.261484     -3.750277
  H      -1.418326     -1.275696     -4.236622
  H      -0.014954     -2.008196     -3.433388
  H      -1.943722      0.019009     -2.129575
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  H      -2.952632     -2.262588     -2.458684
  H      -1.552425     -2.996396     -1.663874
  H      -3.498152      0.030893     -0.347036
  H      -4.563495     -1.104101     -1.215207
  H      -5.495516     -0.409479      1.024395
  H      -5.236696     -2.159722      0.909079
  H      -3.364106     -0.118623      2.222486
  H      -4.391388     -1.260872      3.083678
  H      -2.055707     -2.246085      4.165478
  H      -1.245578      0.136158      2.486494
  H      -1.730772      0.097210      4.182204
  H       0.891146      0.427203      3.603729
  H       0.479125     -0.773541      4.845976
  H       0.918485     -1.347390      1.860545
  H       1.830906     -2.061194      3.205759
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  H      -1.184627     -2.714979      0.580061
  H      -1.451157     -0.987479      0.798288
  H      -9.881338      0.534789      6.007101
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  H     -11.585447      0.185783      5.658013
  H     -10.459453     -1.882417      6.491949
  H     -10.956647     -2.108613      4.811623
  H      -8.133261     -1.351818      5.754008
  H      -8.647468     -1.466046      4.050929
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  H      -6.968649     -5.249915      6.679459
  H      -8.524760     -6.005795      7.004440
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  H      -7.462575     -6.264943      2.217212
  H      -9.760181     -5.791641      2.291554
  H      -9.488940     -4.204024      3.032564
  H      -9.167630     -4.932852      0.068808
  H     -10.113448     -3.594832      0.751883
  H      -8.038803     -2.479615      1.525491
  H      -7.639149     -2.979523     -0.127862
  H      -6.015922     -3.799752      1.909036
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  H      -1.309375    -10.351722     10.448684
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  H      -3.002911     -8.601540      9.821026
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  H      -4.690267     -7.752836      8.696256
  H      -5.191052     -7.233345      7.075911
  H      -4.113981     -5.469128      9.341469
  H      -5.711192     -5.434776      8.600811
  H      -4.825094     -4.719800      6.468085
  H      -4.272441     -3.594110      7.736004
  H      -2.109357     -2.827123      6.567723
  H      -2.219520     -3.892539      9.396380
  H      -2.669085     -2.314406      8.760816
  H      -0.538401     -1.566592      9.523030
  H      -0.027885     -3.233111      9.806279
  H       1.390396     -2.666653      7.927375
  H       0.123860     -1.681589      7.172452
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  H      -5.207253     -1.910949      4.764574
  H      -3.606504     -1.768971      5.096777
  H      -4.590748     -2.597014      6.115237
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661804-73Z4/orca E -6292.358967171540
  N      -3.209109     -3.537517      2.330862
  C      -3.142996     -4.519629      1.235011
  C      -2.497834     -5.784115      1.760271
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  N      -5.670652     -5.417700      4.001933
  Mo     -3.961653     -4.355825      4.010662
  N      -2.668215     -4.996815      5.378885
  C      -1.616662     -5.824259      4.772028
  C      -2.301541     -6.894516      3.941547
  H      -0.971011     -6.306696      5.514405
  H      -0.950782     -5.214758      4.137145
  H      -2.895725     -7.522423      4.618112
  H      -1.592587     -7.529516      3.383618
  H      -6.336117     -7.392453      3.496217
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  H      -4.835837     -6.654277      1.732624
  H      -4.112448     -8.085370      2.526691
  H      -2.577083     -4.147577      0.375892
  H      -4.151328     -4.739479      0.840762
  H      -1.455746     -5.572632      2.034623
  H      -2.506615     -6.606011      1.024231
  C      -0.607222     -1.164936     -3.459355
  C      -1.272310     -0.921786     -2.106103
  C      -2.158050     -2.108795     -1.697999
  N      -2.858500     -2.022776     -0.417405
  C      -3.883213     -0.990136     -0.358575
  C      -4.696016     -1.163768      0.916497
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  C      -2.652670     -2.160695      2.096479
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  C      -1.136472     -0.434326      3.421534
  C       0.354189     -0.515470      3.775793
  C       0.848258     -1.669278      2.897778
  C      -0.265715     -2.712914      3.051604
  C      -1.958351     -1.976735      0.725616
  C     -10.613514     -0.111350      5.413814
  C     -10.310785     -1.605821      5.503467
  C      -8.871793     -1.916200      5.098766
  N      -8.572434     -3.341637      5.036017
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  C      -7.976232     -5.941192      4.894106
  C      -7.120725     -5.050329      3.946641
  C      -7.620025     -5.201174      2.474709
  C      -9.133146     -4.914787      2.246073
  C      -9.209389     -4.203935      0.888738
  C      -7.950094     -3.334006      0.889001
  C      -6.883783     -4.273632      1.471039
  C      -7.262123     -3.602853      4.459069
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  C      -2.595099     -8.522622      7.680123
  N      -3.145083     -7.205551      7.371783
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  C      -4.652292     -5.532857      8.396872
  C      -4.149687     -4.560336      7.329648
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  C      -1.768113     -3.623864      7.250198
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  C      -0.441572     -2.603420      9.085304
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  H      -1.359279     -1.314258     -4.249280
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  H      -0.499131     -0.750672     -1.339403
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  H      -0.084768     -3.292145      3.967729
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  H      -9.948709      0.470477      6.070499
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  H     -10.989353     -2.173488      4.846091
  H      -8.177014     -1.391847      5.801671
  H      -8.686400     -1.494648      4.096310
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  H      -9.504471     -4.245900      3.035720
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  H      -0.808969    -10.419189      8.691339
  H      -3.025374     -8.581211      9.807527
  H      -1.382967     -8.062183      9.417280
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  H      -3.347524     -9.274663      7.385713
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  H      -5.245883     -7.172558      7.127435
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  H      -5.712819     -5.332173      8.610207
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  H      -2.094775     -2.793808      6.599563
  H      -2.169431     -3.918346      9.405805
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  H      -0.462686     -1.614914      9.563589
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  H       1.431107     -2.690496      7.911579
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  H      -3.619525     -1.742484      5.081586
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141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661804-73Z4/orca E -6292.359234007250
  N      -3.200768     -3.542096      2.331736
  C      -3.129314     -4.535488      1.246478
  C      -2.478730     -5.792655      1.784334
  N      -3.195876     -6.205604      3.022046
  C      -4.383511     -7.038854      2.710496
  C      -5.397517     -6.847930      3.818950
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  Mo     -3.943891     -4.345083      4.022623
  N      -2.650117     -4.970607      5.397138
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  C      -2.274781     -6.879739      3.976488
  H      -0.933927     -6.257572      5.533332
  H      -0.941604     -5.184417      4.143169
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  H      -2.484547     -6.621612      1.056100
  C      -0.607319     -1.163625     -3.466609
  C      -1.287495     -0.924486     -2.119832
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  C       0.295142     -0.434062      3.775125
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  C      -0.270400     -2.652178      3.071295
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  N      -3.199701     -7.191548      7.369341
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  C      -4.648767     -5.493017      8.430640
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  C      -1.760672     -3.631356      7.293031
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  H      -4.413844     -1.256886      3.022378
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  H      -1.304879      0.168289      2.459283
  H      -1.809942      0.129501      4.151068
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  H       0.416169     -0.684326      4.843239
  H       0.896500     -1.261734      1.864434
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  H     -10.461274     -1.902779      6.513946
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  H      -7.573531     -6.945453      4.959589
  H      -8.977348     -5.964861      4.555545
  H      -7.424391     -6.273526      2.235797
  H      -9.730590     -5.851843      2.343057
  H      -9.487452     -4.242414      3.048185
  H      -9.156657     -5.026221      0.098800
  H     -10.143955     -3.703587      0.756806
  H      -8.104990     -2.510061      1.505090
  H      -7.694160     -3.034423     -0.140250
  H      -6.048595     -3.758063      1.928480
  H      -6.438140     -4.929643      0.673270
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  H      -7.065105     -2.882157      3.620366
  H      -2.552808    -10.989724      8.956730
  H      -1.376724    -10.505093     10.196836
  H      -0.908709    -10.513511      8.483470
  H      -3.004394     -8.636000      9.756860
  H      -1.365277     -8.160653      9.300475
  H      -1.836587     -8.699032      6.911192
  H      -3.460966     -9.253802      7.333575
  H      -4.698994     -7.615580      8.834397
  H      -5.309812     -7.161835      7.231710
  H      -4.093185     -5.331368      9.366530
  H      -5.703320     -5.273007      8.654990
  H      -4.807083     -4.690413      6.464692
  H      -4.258069     -3.510672      7.686800
  H      -2.097003     -2.784819      6.668246
  H      -2.149114     -3.985118      9.442797
  H      -2.587939     -2.369726      8.896746
  H      -0.434069     -1.694461      9.657467
  H       0.062326     -3.380865      9.834556
  H       1.444637     -2.719691      7.957397
  H       0.167755     -1.683635      7.289682
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  N      -4.383881     -2.370761      5.105119
  H      -5.187515     -1.859726      4.729105
  H      -3.587323     -1.724978      5.080108
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141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661804-73Z4/orca E -6292.359068268454
  N      -3.225581     -3.530290      2.361144
  C      -3.156906     -4.523498      1.276483
  C      -2.482188     -5.771773      1.806869
  N      -3.176241     -6.191963      3.056282
  C      -4.354785     -7.044133      2.759424
  C      -5.363657     -6.854342      3.871536
  N      -5.629683     -5.413341      4.053271
  Mo     -3.940780     -4.335462      4.061486
  N      -2.633513     -4.943242      5.427722
  C      -1.567671     -5.742531      4.805495
  C      -2.234916     -6.848432      4.004373
  H      -0.877876     -6.181537      5.535985
  H      -0.945216     -5.119949      4.142328
  H      -2.808774     -7.478610      4.696944
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  H      -4.043615     -8.095577      2.637373
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  H      -1.439294     -5.539598      2.060785
  H      -2.488656     -6.601971      1.080202
  C      -0.766212     -1.073100     -3.465178
  C      -1.408534     -0.853413     -2.096637
  C      -2.266292     -2.058920     -1.682534
  N      -2.940779     -1.997053     -0.386854
  C      -3.982815     -0.984448     -0.295627
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  C      -3.822182     -1.111972      2.199604
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  C      -1.132881     -0.423639      3.416574
  C       0.361174     -0.505044      3.756673
  C       0.844283     -1.657049      2.869816
  C      -0.266688     -2.701639      3.040274
  C      -2.016815     -1.951123      0.737393
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  C      -1.820183    -10.373858      9.004586
  C      -2.210259     -8.898369      8.940893
  C      -2.782809     -8.519858      7.566225
  N      -3.262084     -7.149766      7.406068
  C      -4.521338     -6.870940      8.117254
  C      -4.594860     -5.403574      8.525900
  C      -4.113317     -4.512205      7.383068
  C      -2.647970     -4.807726      6.916641
  C      -1.718694     -3.633394      7.326024
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  C      -2.243606     -6.130310      7.605612
  H      -0.154560     -0.211664     -3.767548
  H      -1.531460     -1.228743     -4.241243
  H      -0.114692     -1.960805     -3.459707
  H      -2.032109      0.054840     -2.120853
  H      -0.623248     -0.677030     -1.343444
  H      -3.042977     -2.225166     -2.448801
  H      -1.628831     -2.962422     -1.679136
  H      -3.568438      0.050146     -0.315795
  H      -4.643105     -1.087583     -1.170696
  H      -5.542808     -0.411666      1.084054
  H      -5.262584     -2.161630      0.967308
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  H      -4.392594     -1.254279      3.123599
  H      -2.033654     -2.249191      4.162695
  H      -1.252015      0.141849      2.479896
  H      -1.723282      0.101404      4.181566
  H       0.892429      0.440953      3.581535
  H       0.500465     -0.772529      4.818879
  H       0.897791     -1.319720      1.821562
  H       1.836550     -2.039494      3.147014
  H      -0.070910     -3.275540      3.957046
  H      -0.312547     -3.431797      2.221716
  H      -1.233437     -2.702847      0.560014
  H      -1.489944     -0.974732      0.792125
  H      -9.970350      0.562721      5.733494
  H     -10.486193      0.224209      4.066234
  H     -11.662465      0.146075      5.395112
  H     -10.486188     -1.833748      6.364186
  H     -10.966432     -2.177797      4.698423
  H      -8.170383     -1.291319      5.609491
  H      -8.667208     -1.517594      3.912731
  H      -9.711372     -3.967809      6.572139
  H      -8.188573     -3.193312      7.075718
  H      -6.925851     -5.144412      6.740067
  H      -8.478643     -5.895894      7.089983
  H      -7.544402     -6.917118      5.059109
  H      -8.952420     -5.964998      4.602545
  H      -7.407786     -6.360221      2.316399
  H      -9.704487     -5.883329      2.384492
  H      -9.431475     -4.240704      2.996112
  H      -9.077444     -5.199787      0.100823
  H     -10.046143     -3.822212      0.667471
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  H      -7.564996     -3.255971     -0.226013
  H      -5.975470     -3.886333      1.916028
  H      -6.356633     -5.116720      0.716942
  H      -6.437504     -3.372020      5.163267
  H      -7.050522     -2.910427      3.554744
  H      -2.693246    -11.022180      8.833571
  H      -1.394182    -10.637713      9.982512
  H      -1.070556    -10.618111      8.236008
  H      -2.951000     -8.673215      9.725714
  H      -1.328827     -8.271522      9.153530
  H      -2.009989     -8.700911      6.797024
  H      -3.622296     -9.195558      7.326069
  H      -4.630783     -7.507906      9.015146
  H      -5.374083     -7.109144      7.452877
  H      -3.998396     -5.223380      9.432510
  H      -5.633751     -5.148800      8.783462
  H      -4.789721     -4.688307      6.528771
  H      -4.212921     -3.458733      7.689735
  H      -2.038659     -2.784140      6.695350
  H      -2.130790     -3.970545      9.474922
  H      -2.532926     -2.349628      8.918543
  H      -0.371698     -1.716348      9.696288
  H       0.089811     -3.411621      9.880116
  H       1.498374     -2.781157      8.010994
  H       0.245697     -1.723022      7.331227
  H       0.132395     -4.783665      7.487181
  H       0.051782     -3.801007      6.008571
  H      -2.035377     -5.906399      8.670657
  H      -1.297434     -6.526435      7.217142
  N      -4.391686     -2.353883      5.142781
  H      -5.202320     -1.850753      4.772144
  H      -3.600086     -1.703313      5.108109
  H      -4.585555     -2.524179      6.134364
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661804-73Z4/orca E -6292.359407035922
  N      -3.208503     -3.520987      2.349633
  C      -3.130527     -4.512775      1.264256
  C      -2.467912     -5.765632      1.797664
  N      -3.176015     -6.185905      3.039082
  C      -4.360308     -7.026906      2.733877
  C      -5.370164     -6.838667      3.846290
  N      -5.628044     -5.397927      4.038146
  Mo     -3.932346     -4.327930      4.046397
  N      -2.628815     -4.944811      5.412967
  C      -1.569512     -5.753095      4.790828
  C      -2.245475     -6.852850      3.989404
  H      -0.883455     -6.197756      5.520601
  H      -0.942748     -5.135592      4.127697
  H      -2.829492     -7.477273      4.678303
  H      -1.533717     -7.486807      3.434397
  H      -6.285376     -7.384769      3.576372
  H      -4.997063     -7.289819      4.784522
  H      -4.792384     -6.666436      1.790540
  H      -4.056554     -8.079616      2.604892
  H      -2.571467     -4.140057      0.400481
  H      -4.136551     -4.747654      0.874130
  H      -1.426685     -5.539480      2.062914
  H      -2.471458     -6.593907      1.069009
  C      -0.631354     -1.170085     -3.455535
  C      -1.310617     -0.925273     -2.109555
  C      -2.163691     -2.131062     -1.687336
  N      -2.872306     -2.045633     -0.411596
  C      -3.927404     -1.043649     -0.372735
  C      -4.738683     -1.219829      0.902993
  C      -3.834285     -1.111922      2.128560
  C      -2.675099     -2.138253      2.104768
  C      -1.620685     -1.844258      3.223511
  C      -1.197964     -0.361535      3.409990
  C       0.290607     -0.406202      3.778607
  C       0.814604     -1.558589      2.916207
  C      -0.276794     -2.624411      3.079699
  C      -1.979440     -1.959707      0.734530
  C     -10.631175     -0.085646      5.201600
  C     -10.300901     -1.566367      5.379061
  C      -8.857266     -1.874058      4.989910
  N      -8.533491     -3.294838      5.006249
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  C      -7.937704     -5.259306      6.378772
  C      -7.913207     -5.891052      4.990555
  C      -7.079322     -5.040698      3.990924
  C      -7.602810     -5.266837      2.540659
  C      -9.120332     -4.996018      2.330225
  C      -9.227588     -4.378973      0.930299
  C      -7.971691     -3.505871      0.845174
  C      -6.887820     -4.394950      1.472644
  C      -7.225695     -3.569797      4.431618
  C      -1.817896    -10.387396      8.974257
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  C      -2.775856     -8.527669      7.540805
  N      -3.256544     -7.157708      7.385047
  C      -4.519175     -6.885364      8.089553
  C      -4.599888     -5.417546      8.499541
  C      -4.111766     -4.518453      7.364941
  C      -2.645942     -4.813442      6.903395
  C      -1.717390     -3.640410      7.317876
  C      -1.809499     -3.164875      8.798372
  C      -0.384497     -2.691601      9.187296
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  C      -0.209614     -3.831501      7.079528
  C      -2.242599     -6.136221      7.593970
  H      -0.022489     -0.309026     -3.763617
  H      -1.374549     -1.353995     -4.246343
  H       0.030067     -2.049054     -3.412017
  H      -1.944254     -0.026050     -2.171750
  H      -0.547061     -0.720276     -1.341704
  H      -2.917881     -2.326484     -2.468782
  H      -1.515733     -3.025740     -1.644677
  H      -3.524217     -0.005169     -0.406680
  H      -4.562203     -1.175410     -1.262480
  H      -5.529591     -0.456032      0.951133
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  H      -3.411493     -0.095685      2.165684
  H      -4.428160     -1.241339      3.038932
  H      -2.076293     -2.197056      4.160382
  H      -1.311815      0.190547      2.464812
  H      -1.813512      0.159615      4.157353
  H       0.804404      0.548586      3.600627
  H       0.415450     -0.656712      4.846307
  H       0.880741     -1.233478      1.865018
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  H      -0.291284     -3.365757      2.270326
  H      -1.181977     -2.704782      0.596667
  H      -1.467241     -0.975175      0.780305
  H      -9.976452      0.545928      5.821070
  H     -10.503814      0.226948      4.154100
  H     -11.669110      0.127586      5.490588
  H     -10.479710     -1.860000      6.424941
  H     -10.969855     -2.184341      4.758418
  H      -8.170889     -1.298535      5.660201
  H      -8.679859     -1.507790      3.964835
  H      -9.698040     -3.992713      6.601157
  H      -8.177992     -3.214653      7.105348
  H      -6.904631     -5.152322      6.740569
  H      -8.448902     -5.917516      7.095337
  H      -7.524592     -6.915418      5.046674
  H      -8.941119     -5.967195      4.610334
  H      -7.417802     -6.327874      2.308677
  H      -9.722008     -5.908271      2.441028
  H      -9.473005     -4.273469      3.080855
  H      -9.183427     -5.164714      0.157735
  H     -10.162321     -3.820128      0.781399
  H      -8.115281     -2.595018      1.450988
  H      -7.725148     -3.184582     -0.176498
  H      -6.054868     -3.818678      1.902249
  H      -6.447603     -5.037597      0.695409
  H      -6.434584     -3.370705      5.181336
  H      -7.057962     -2.891205      3.582135
  H      -2.687880    -11.037058      8.794489
  H      -1.397006    -10.655650      9.952904
  H      -1.063067    -10.625354      8.209097
  H      -2.957931     -8.694781      9.697827
  H      -1.333578     -8.284992      9.139728
  H      -1.997793     -8.703603      6.775849
  H      -3.612679     -9.203053      7.291417
  H      -4.631225     -7.523792      8.986209
  H      -5.364359     -7.128075      7.418537
  H      -4.011173     -5.238921      9.411194
  H      -5.641024     -5.166524      8.750563
  H      -4.784749     -4.685407      6.506162
  H      -4.209123     -3.467252      7.679587
  H      -2.029272     -2.792054      6.682288
  H      -2.143370     -3.971639      9.464584
  H      -2.543640     -2.353456      8.900895
  H      -0.387535     -1.715200      9.690011
  H       0.072059     -3.409117      9.885505
  H       1.495044     -2.789945      8.024765
  H       0.249725     -1.733556      7.330489
  H       0.130176     -4.792672      7.499958
  H       0.062927     -3.818005      6.016294
  H      -2.044154     -5.914661      8.661420
  H      -1.292597     -6.528298      7.212832
  N      -4.377518     -2.352608      5.139096
  H      -5.188656     -1.846045      4.775013
  H      -3.585619     -1.702927      5.105576
  H      -4.568074     -2.528057      6.130194
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661804-73Z4/orca E -6292.359421534906
  N      -3.195163     -3.526171      2.353000
  C      -3.125917     -4.526091      1.274196
  C      -2.467145     -5.777598      1.814763
  N      -3.170304     -6.184451      3.063282
  C      -4.355532     -7.029587      2.773684
  C      -5.361017     -6.831573      3.889164
  N      -5.624019     -5.389559      4.062019
  Mo     -3.924556     -4.319169      4.054662
  N      -2.618162     -4.925631      5.425968
  C      -1.557936     -5.736530      4.809520
  C      -2.232255     -6.841169      4.013618
  H      -0.873458     -6.178639      5.542350
  H      -0.930418     -5.121842      4.143127
  H      -2.810982     -7.466165      4.706158
  H      -1.518929     -7.474024      3.458874
  H      -6.273364     -7.386679      3.630144
  H      -4.981499     -7.266952      4.832428
  H      -4.793539     -6.679379      1.828866
  H      -4.052212     -8.083841      2.654164
  H      -2.567758     -4.163202      0.405898
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  H      -1.423496     -5.553871      2.073173
  H      -2.478097     -6.611755      1.092672
  C      -0.661354     -1.178861     -3.482934
  C      -1.332871     -0.933401     -2.132995
  C      -2.181149     -2.140320     -1.703635
  N      -2.883104     -2.054093     -0.423926
  C      -3.941428     -1.055138     -0.380931
  C      -4.745967     -1.233059      0.898815
  C      -3.835600     -1.120578      2.119425
  C      -2.671776     -2.142072      2.093321
  C      -1.615547     -1.832319      3.206377
  C      -1.200298     -0.345584      3.375178
  C       0.288972     -0.378885      3.742741
  C       0.818587     -1.540505      2.895706
  C      -0.268408     -2.608950      3.072040
  C      -1.984418     -1.964805      0.717985
  C     -10.630006     -0.077550      5.228048
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  C      -8.860169     -1.868953      5.001484
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  C      -2.245790     -8.923922      8.914310
  C      -2.758105     -8.529863      7.520484
  N      -3.245228     -7.162749      7.357574
  C      -4.539805     -6.906557      8.007756
  C      -4.643964     -5.448340      8.450531
  C      -4.121108     -4.513667      7.360224
  C      -2.648327     -4.805659      6.917485
  C      -1.717651     -3.638850      7.349645
  C      -1.794314     -3.197420      8.841379
  C      -0.368786     -2.718427      9.222063
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  C      -0.211095     -3.819141      7.092226
  C      -2.249772     -6.131621      7.605386
  H      -0.055714     -0.316883     -3.795799
  H      -1.409311     -1.365146     -4.269087
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  H      -1.968834     -0.035419     -2.192631
  H      -0.564923     -0.725857     -1.369914
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  H      -1.531045     -3.033803     -1.663075
  H      -3.541642     -0.015268     -0.417963
  H      -4.580333     -1.190012     -1.267503
  H      -5.538981     -0.471327      0.950720
  H      -5.233078     -2.218794      0.881746
  H      -3.416567     -0.102145      2.152671
  H      -4.424858     -1.250683      3.032890
  H      -2.069517     -2.175333      4.147420
  H      -1.318481      0.195833      2.424057
  H      -1.817429      0.180983      4.117944
  H       0.797991      0.576146      3.551349
  H       0.415356     -0.614263      4.813551
  H       0.884918     -1.228775      1.840237
  H       1.814514     -1.889841      3.202117
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  H      -0.279883     -3.359967      2.271380
  H      -1.186509     -2.708994      0.577306
  H      -1.473475     -0.979228      0.758682
  H      -9.972144      0.548449      5.850386
  H     -10.504257      0.241875      4.182092
  H     -11.667034      0.136222      5.521026
  H     -10.480556     -1.860260      6.439551
  H     -10.974148     -2.172616      4.771052
  H      -8.171370     -1.294807      5.670432
  H      -8.686127     -1.501767      3.975850
  H      -9.707731     -3.992342      6.605471
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  H      -6.913722     -5.147681      6.754315
  H      -8.458663     -5.914719      7.104733
  H      -7.528355     -6.912911      5.057583
  H      -8.943297     -5.964979      4.617621
  H      -7.403374     -6.327535      2.316586
  H      -9.707583     -5.900425      2.402882
  H      -9.465353     -4.271774      3.059090
  H      -9.137240     -5.144857      0.134097
  H     -10.114670     -3.796602      0.752533
  H      -8.069201     -2.588887      1.454586
  H      -7.660165     -3.173753     -0.169943
  H      -6.021933     -3.830293      1.925478
  H      -6.410695     -5.043839      0.711242
  H      -6.439894     -3.367474      5.192563
  H      -7.061430     -2.888629      3.591379
  H      -2.680162    -11.054136      8.743510
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  H      -1.037538    -10.607816      8.236080
  H      -3.028215     -8.729442      9.666007
  H      -1.388814     -8.284487      9.182873
  H      -1.947698     -8.691837      6.786224
  H      -3.578345     -9.210035      7.231408
  H      -4.694205     -7.567357      8.881541
  H      -5.348863     -7.134123      7.288675
  H      -4.088945     -5.292489      9.387221
  H      -5.694799     -5.209099      8.671976
  H      -4.776160     -4.641092      6.481376
  H      -4.215474     -3.474069      7.711808
  H      -2.037084     -2.776945      6.736609
  H      -2.110605     -4.023309      9.493430
  H      -2.535642     -2.396463      8.972480
  H      -0.374358     -1.750289      9.741039
  H       0.101427     -3.443564      9.903385
  H       1.498811     -2.785530      8.037865
  H       0.240495     -1.722927      7.376596
  H       0.137373     -4.785169      7.494025
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  H      -2.084671     -5.918877      8.680984
  H      -1.284299     -6.507238      7.246916
  N      -4.369317     -2.340009      5.128994
  H      -5.175326     -1.831621      4.755097
  H      -3.574384     -1.692911      5.098062
  H      -4.569572     -2.506815      6.120409
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661804-73Z4/orca E -6292.359551539368
  N      -3.198801     -3.526275      2.353560
  C      -3.126409     -4.523597      1.272656
  C      -2.466032     -5.775212      1.810998
  N      -3.170261     -6.186629      3.057388
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  C      -5.360912     -6.836819      3.877469
  N      -5.624593     -5.395258      4.054036
  Mo     -3.927433     -4.323671      4.053207
  N      -2.621847     -4.931272      5.424055
  C      -1.561447     -5.740666      4.805472
  C      -2.234504     -6.845606      4.008774
  H      -0.874067     -6.180536      5.537255
  H      -0.936779     -5.124358      4.138426
  H      -2.815656     -7.470611      4.699180
  H      -1.520767     -7.478334      3.454555
  H      -6.273414     -7.390941      3.616257
  H      -4.982393     -7.274764      4.819722
  H      -4.790309     -6.678720      1.818411
  H      -4.049969     -8.085273      2.641099
  H      -2.567756     -4.157659      0.406169
  H      -4.133847     -4.757847      0.885068
  H      -1.423238     -5.550388      2.071566
  H      -2.474409     -6.607498      1.086836
  C      -0.661944     -1.154793     -3.470071
  C      -1.332847     -0.915066     -2.118895
  C      -2.184238     -2.122091     -1.696329
  N      -2.885501     -2.041207     -0.416116
  C      -3.942350     -1.041155     -0.367504
  C      -4.746537     -1.224514      0.911735
  C      -3.835484     -1.119393      2.132636
  C      -2.673194     -2.142022      2.100288
  C      -1.615433     -1.839421      3.213459
  C      -1.203097     -0.353165      3.393535
  C       0.287919     -0.385336      3.753710
  C       0.816567     -1.539221      2.895707
  C      -0.267076     -2.611639      3.068282
  C      -1.986102     -1.959459      0.725563
  C     -10.632063     -0.081885      5.196395
  C     -10.302074     -1.562744      5.373769
  C      -8.859451     -1.871667      4.980751
  N      -8.534948     -3.292637      5.003509
  C      -8.635835     -3.881175      6.343221
  C      -7.937152     -5.249789      6.386848
  C      -7.911399     -5.889663      5.002087
  C      -7.077618     -5.043662      3.996988
  C      -7.592582     -5.280541      2.542606
  C      -9.105835     -5.000378      2.311961
  C      -9.193304     -4.386643      0.908708
  C      -7.927775     -3.527283      0.831630
  C      -6.859773     -4.424363      1.474286
  C      -7.227897     -3.570365      4.428107
  C      -1.849545    -10.404737      8.946834
  C      -2.243304     -8.929629      8.907472
  C      -2.797793     -8.525094      7.533041
  N      -3.268519     -7.150499      7.388969
  C      -4.534502     -6.876205      8.085479
  C      -4.615329     -5.407485      8.494850
  C      -4.112299     -4.506071      7.368838
  C      -2.645055     -4.806812      6.914976
  C      -1.709306     -3.641658      7.338999
  C      -1.785612     -3.191070      8.827949
  C      -0.358346     -2.717182      9.208092
  C       0.426503     -2.689588      7.886234
  C      -0.203387     -3.829735      7.083672
  C      -2.249405     -6.134308      7.602706
  H      -0.054177     -0.292773     -3.778226
  H      -1.410265     -1.334885     -4.257154
  H      -0.000855     -2.034580     -3.434164
  H      -1.966388     -0.015143     -2.173481
  H      -0.564564     -0.713909     -1.354604
  H      -2.942993     -2.314185     -2.474370
  H      -1.536484     -3.017404     -1.660796
  H      -3.541338     -0.001664     -0.399251
  H      -4.581579     -1.170708     -1.254524
  H      -5.538526     -0.462150      0.967878
  H      -5.234951     -2.209444      0.890019
  H      -3.415442     -0.101681      2.171309
  H      -4.424187     -1.254355      3.045886
  H      -2.065706     -2.191936      4.152802
  H      -1.326952      0.196151      2.447779
  H      -1.818188      0.165225      4.143472
  H       0.793473      0.572325      3.566938
  H       0.419996     -0.628049      4.822001
  H       0.877486     -1.219189      1.842511
  H       1.814567     -1.888474      3.195003
  H      -0.070457     -3.163601      3.998495
  H      -0.279999     -3.356216      2.261745
  H      -1.189907     -2.704676      0.580793
  H      -1.473072     -0.975342      0.770727
  H      -9.974926      0.549654      5.813658
  H     -10.507740      0.230353      4.148232
  H     -11.669133      0.132080      5.488627
  H     -10.478111     -1.855334      6.420478
  H     -10.973025     -2.180743      4.755110
  H      -8.170843     -1.292149      5.645151
  H      -8.686925     -1.511043      3.952674
  H      -9.699868     -3.985571      6.600482
  H      -8.182027     -3.202245      7.102951
  H      -6.904222     -5.138341      6.748092
  H      -8.447521     -5.904399      7.107474
  H      -7.521068     -6.913195      5.064098
  H      -8.939330     -5.970556      4.622694
  H      -7.412977     -6.344846      2.322232
  H      -9.714821     -5.908707      2.416829
  H      -9.463537     -4.275255      3.057239
  H      -9.151231     -5.175070      0.138640
  H     -10.120463     -3.817776      0.749432
  H      -8.067567     -2.611155      1.430678
  H      -7.666836     -3.213667     -0.189070
  H      -6.024545     -3.854675      1.908918
  H      -6.418747     -5.077182      0.705794
  H      -6.436260     -3.366986      5.175697
  H      -7.062463     -2.897213      3.573713
  H      -2.717896    -11.052275      8.751088
  H      -1.436303    -10.686475      9.925162
  H      -1.087965    -10.631709      8.184700
  H      -2.995228     -8.723690      9.686603
  H      -1.367044     -8.304770      9.146296
  H      -2.016448     -8.699203      6.770707
  H      -3.638638     -9.191358      7.272152
  H      -4.655116     -7.513617      8.981958
  H      -5.372513     -7.118884      7.405563
  H      -4.034813     -5.233137      9.412567
  H      -5.657880     -5.153378      8.737160
  H      -4.779460     -4.662891      6.504075
  H      -4.205003     -3.456355      7.689576
  H      -2.025690     -2.782556      6.720094
  H      -2.106485     -4.011486      9.484392
  H      -2.523267     -2.385943      8.953408
  H      -0.359756     -1.746175      9.721484
  H       0.107084     -3.440659      9.894314
  H       1.510469     -2.801060      8.027255
  H       0.259244     -1.735106      7.358721
  H       0.140052     -4.796014      7.489237
  H       0.059412     -3.803095      6.017554
  H      -2.052448     -5.918138      8.671897
  H      -1.300561     -6.528589      7.220617
  N      -4.375597     -2.346279      5.132808
  H      -5.186230     -1.840842      4.765307
  H      -3.583796     -1.695936      5.097000
  H      -4.567554     -2.516260      6.125060
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661804-73Z4/orca E -6292.359550972161
  N      -3.203512     -3.513733      2.362633
  C      -3.134644     -4.510229      1.280723
  C      -2.467803     -5.760032      1.814671
  N      -3.162649     -6.173537      3.065877
  C      -4.345721     -7.023083      2.779898
  C      -5.346814     -6.828576      3.899461
  N      -5.614619     -5.387043      4.072911
  Mo     -3.921054     -4.312086      4.065893
  N      -2.607419     -4.916237      5.429982
  C      -1.545946     -5.718528      4.803356
  C      -2.217688     -6.827987      4.011796
  H      -0.848877     -6.152221      5.529504
  H      -0.931953     -5.097691      4.130767
  H      -2.792191     -7.456500      4.704573
  H      -1.504164     -7.456689      3.452904
  H      -6.259135     -7.386389      3.645095
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  H      -4.787535     -6.673350      1.836894
  H      -4.038592     -8.075933      2.658653
  H      -2.581436     -4.141901      0.411543
  H      -4.143507     -4.746565      0.898271
  H      -1.423895     -5.532838      2.068598
  H      -2.478874     -6.592362      1.090681
  C      -0.690474     -1.172716     -3.474620
  C      -1.358661     -0.925830     -2.123475
  C      -2.202178     -2.133986     -1.688758
  N      -2.899794     -2.046667     -0.407087
  C      -3.961922     -1.051858     -0.363107
  C      -4.761144     -1.227284      0.920578
  C      -3.845878     -1.109947      2.137296
  C      -2.681013     -2.129231      2.107184
  C      -1.622041     -1.824818      3.218734
  C      -1.197973     -0.340487      3.388153
  C       0.291775     -0.382289      3.752451
  C       0.812907     -1.546226      2.903529
  C      -0.279787     -2.608782      3.080513
  C      -1.997251     -1.951282      0.730813
  C     -10.633329     -0.067841      5.128776
  C     -10.301877     -1.545541      5.327738
  C      -8.857045     -1.857454      4.945755
  N      -8.530088     -3.277282      4.989186
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  C      -7.900903     -5.873497      5.025248
  C      -7.067886     -5.038590      4.011139
  C      -7.580937     -5.294641      2.560482
  C      -9.096205     -5.027025      2.329548
  C      -9.189740     -4.430680      0.919239
  C      -7.929806     -3.563995      0.829375
  C      -6.854810     -4.444881      1.482409
  C      -7.220507     -3.560220      4.422706
  C      -1.864217    -10.440741      8.857770
  C      -2.247454     -8.962415      8.852396
  C      -2.815893     -8.526866      7.493415
  N      -3.273668     -7.145427      7.380560
  C      -4.526260     -6.870983      8.099545
  C      -4.596728     -5.401303      8.507164
  C      -4.096556     -4.503976      7.377173
  C      -2.630659     -4.805433      6.922177
  C      -1.693306     -3.646186      7.357729
  C      -1.791325     -3.189863      8.843620
  C      -0.368273     -2.720567      9.244807
  C       0.439494     -2.706218      7.936596
  C      -0.184651     -3.845777      7.128785
  C      -2.242447     -6.142264      7.596998
  H      -0.088308     -0.310035     -3.791660
  H      -1.440036     -1.363244     -4.258018
  H      -0.024502     -2.048561     -3.433761
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  H      -2.962177     -2.336443     -2.462905
  H      -1.549521     -3.025490     -1.648080
  H      -3.566543     -0.010595     -0.405477
  H      -4.603260     -1.192499     -1.246864
  H      -5.554881     -0.466529      0.973726
  H      -5.247762     -2.213408      0.908496
  H      -3.428811     -0.090850      2.166602
  H      -4.430235     -1.239908      3.053994
  H      -2.075307     -2.166480      4.160833
  H      -1.314873      0.202614      2.437985
  H      -1.810643      0.188855      4.132304
  H       0.805571      0.569894      3.560465
  H       0.418988     -0.618761      4.822744
  H       0.878669     -1.233663      1.848421
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  H      -0.089487     -3.157171      4.014109
  H      -0.297736     -3.357460      2.277865
  H      -1.197052     -2.692894      0.589233
  H      -1.490286     -0.963770      0.768172
  H      -9.980528      0.573102      5.740874
  H     -10.504095      0.230764      4.077268
  H     -11.672208      0.148361      5.412684
  H     -10.482432     -1.824130      6.377464
  H     -10.968937     -2.173126      4.714586
  H      -8.172445     -1.267787      5.605394
  H      -8.680073     -1.510621      3.913744
  H      -9.699847     -3.951898      6.590531
  H      -8.186257     -3.158195      7.088672
  H      -6.901360     -5.094996      6.763867
  H      -8.443579     -5.860273      7.128796
  H      -7.506882     -6.894601      5.102212
  H      -8.927534     -5.963794      4.643954
  H      -7.394367     -6.360060      2.351563
  H      -9.699150     -5.937861      2.446722
  H      -9.457143     -4.295463      3.067157
  H      -9.144157     -5.227896      0.158547
  H     -10.120845     -3.869848      0.754780
  H      -8.074817     -2.640908      1.416309
  H      -7.671959     -3.261827     -0.195557
  H      -6.024301     -3.863515      1.910603
  H      -6.407929     -5.102839      0.721749
  H      -6.431904     -3.347505      5.170934
  H      -7.052117     -2.897471      3.560905
  H      -2.739540    -11.078257      8.660353
  H      -1.440985    -10.744722      9.825077
  H      -1.113715    -10.658213      8.082025
  H      -2.987699     -8.766676      9.645171
  H      -1.363593     -8.348793      9.092527
  H      -2.046792     -8.695890      6.717595
  H      -3.667601     -9.179080      7.231981
  H      -4.631693     -7.505646      9.000176
  H      -5.375592     -7.114860      7.434297
  H      -4.008272     -5.228897      9.420168
  H      -5.635946     -5.141227      8.757111
  H      -4.765266     -4.663745      6.514029
  H      -4.188418     -3.453133      7.694885
  H      -1.993117     -2.786918      6.730458
  H      -2.125285     -4.006631      9.497858
  H      -2.528041     -2.381809      8.954648
  H      -0.373307     -1.746079      9.751444
  H       0.081382     -3.441475      9.944094
  H       1.519950     -2.824876      8.096963
  H       0.288778     -1.753419      7.401082
  H       0.144993     -4.812699      7.544480
  H       0.096789     -3.825835      6.067492
  H      -2.037353     -5.938294      8.666858
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  N      -4.367271     -2.335547      5.150294
  H      -5.178936     -1.828732      4.787167
  H      -3.575364     -1.685536      5.113260
  H      -4.555548     -2.508378      6.142611
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661804-73Z4/orca E -6292.359600622924
  N      -3.192926     -3.515656      2.365470
  C      -3.122054     -4.511280      1.282736
  C      -2.458689     -5.762253      1.817714
  N      -3.157535     -6.175622      3.066670
  C      -4.340714     -7.023986      2.777828
  C      -5.343257     -6.830019      3.896201
  N      -5.611929     -5.388606      4.069153
  Mo     -3.917598     -4.314141      4.065431
  N      -2.607466     -4.919614      5.432531
  C      -1.545220     -5.723168      4.808761
  C      -2.215657     -6.831451      4.014872
  H      -0.850772     -6.157809      5.536772
  H      -0.929066     -5.102559      4.137976
  H      -2.793244     -7.460325      4.704607
  H      -1.501196     -7.460285      3.457350
  H      -6.255021     -7.388346      3.640749
  H      -4.959580     -7.262734      4.838627
  H      -4.780633     -6.672677      1.834542
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  H      -2.565173     -4.142848      0.415964
  H      -4.129791     -4.745623      0.896325
  H      -1.415226     -5.536907      2.075086
  H      -2.468858     -6.594133      1.093208
  C      -0.707473     -1.153473     -3.475642
  C      -1.370047     -0.911618     -2.120912
  C      -2.211841     -2.121308     -1.687213
  N      -2.904167     -2.038627     -0.402406
  C      -3.966922     -1.044899     -0.350812
  C      -4.761302     -1.225998      0.935004
  C      -3.841492     -1.112323      2.148566
  C      -2.674906     -2.129174      2.110887
  C      -1.612476     -1.824755      3.218706
  C      -1.193886     -0.339289      3.391945
  C       0.298187     -0.375987      3.747175
  C       0.819304     -1.534628      2.891167
  C      -0.267759     -2.602498      3.070482
  C      -1.996933     -1.946884      0.732121
  C     -10.635591     -0.071603      5.117901
  C     -10.301941     -1.548274      5.320197
  C      -8.857906     -1.859764      4.934997
  N      -8.529035     -3.279028      4.982787
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  C      -7.583735     -5.305715      2.561540
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  C      -6.853753     -4.470527      1.475070
  C      -7.220012     -3.562266      4.415240
  C      -1.885308    -10.441691      8.869464
  C      -2.270745     -8.964002      8.865512
  C      -2.830661     -8.525775      7.503992
  N      -3.283288     -7.143142      7.388938
  C      -4.537008     -6.863627      8.103317
  C      -4.605032     -5.392353      8.505971
  C      -4.098500     -4.498985      7.375825
  C      -2.632889     -4.806122      6.924823
  C      -1.691423     -3.649619      7.358689
  C      -1.775589     -3.201797      8.847828
  C      -0.350202     -2.728939      9.236454
  C       0.445680     -2.710124      7.920942
  C      -0.184840     -3.847614      7.115213
  C      -2.249644     -6.142505      7.604044
  H      -0.106451     -0.289767     -3.791993
  H      -1.460207     -1.340989     -4.256694
  H      -0.041457     -2.029530     -3.440886
  H      -2.008735     -0.015290     -2.174625
  H      -0.597731     -0.702971     -1.362786
  H      -2.974897     -2.321016     -2.459047
  H      -1.559129     -3.013015     -1.652388
  H      -3.572650     -0.003126     -0.390647
  H      -4.611175     -1.182794     -1.232857
  H      -5.555278     -0.465929      0.994228
  H      -5.247974     -2.212108      0.920640
  H      -3.425633     -0.092709      2.179801
  H      -4.421972     -1.245983      3.067308
  H      -2.059592     -2.172024      4.161609
  H      -1.319192      0.207831      2.445161
  H      -1.804277      0.183994      4.142203
  H       0.806649      0.579080      3.555424
  H       0.432582     -0.615541      4.815842
  H       0.877694     -1.218003      1.836835
  H       1.817120     -1.886546      3.187759
  H      -0.070238     -3.153720      4.000865
  H      -0.287228     -3.347881      2.264828
  H      -1.197471     -2.688241      0.585086
  H      -1.489450     -0.959710      0.770229
  H      -9.981875      0.571855      5.726347
  H     -10.509635      0.224370      4.065267
  H     -11.673885      0.144334      5.404068
  H     -10.479169     -1.823899      6.371249
  H     -10.970031     -2.178467      4.710886
  H      -8.172027     -1.266802      5.590346
  H      -8.684586     -1.516561      3.901155
  H      -9.695038     -3.951752      6.587782
  H      -8.184290     -3.150345      7.081543
  H      -6.891243     -5.082890      6.761110
  H      -8.429525     -5.851922      7.134870
  H      -7.495724     -6.893681      5.110056
  H      -8.920768     -5.970102      4.651724
  H      -7.405899     -6.374175      2.361282
  H      -9.706817     -5.934126      2.453914
  H      -9.451673     -4.291955      3.068976
  H      -9.155591     -5.236006      0.162393
  H     -10.116318     -3.866399      0.757321
  H      -8.055875     -2.654853      1.406036
  H      -7.664720     -3.285994     -0.204346
  H      -6.014758     -3.896115      1.896063
  H      -6.417704     -5.137779      0.716215
  H      -6.430719     -3.346842      5.161666
  H      -7.053571     -2.902355      3.550997
  H      -2.758035    -11.080126      8.663751
  H      -1.468952    -10.747776      9.839080
  H      -1.128468    -10.656058      8.099039
  H      -3.016416     -8.771987      9.654060
  H      -1.389501     -8.349716      9.113547
  H      -2.057804     -8.697233      6.732428
  H      -3.683221     -9.174944      7.237619
  H      -4.646919     -7.494594      9.006017
  H      -5.384117     -7.108107      7.435488
  H      -4.018820     -5.219470      9.420311
  H      -5.644128     -5.128514      8.752325
  H      -4.765822     -4.657415      6.511390
  H      -4.187124     -3.447365      7.691805
  H      -1.996295     -2.786606      6.738991
  H      -2.098621     -4.023983      9.500771
  H      -2.514868     -2.397981      8.971500
  H      -0.353349     -1.755285      9.744657
  H       0.107815     -3.449516      9.930578
  H       1.527590     -2.828489      8.071251
  H       0.289661     -1.755758      7.389876
  H       0.149083     -4.815429      7.525361
  H       0.086932     -3.824553      6.051424
  H      -2.045751     -5.936399      8.673881
  H      -1.307898     -6.546134      7.214968
  N      -4.365461     -2.339274      5.150169
  H      -5.172386     -1.828048      4.782683
  H      -3.571010     -1.691942      5.120816
  H      -4.561849     -2.513566      6.140651
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661804-73Z4/orca E -6292.359610424582
  N      -3.194724     -3.517583      2.381256
  C      -3.131831     -4.514429      1.298652
  C      -2.472789     -5.768261      1.831707
  N      -3.166695     -6.177226      3.084591
  C      -4.352863     -7.024746      2.805734
  C      -5.347566     -6.824554      3.930127
  N      -5.617091     -5.381981      4.091719
  Mo     -3.919564     -4.312162      4.082767
  N      -2.606490     -4.920671      5.446649
  C      -1.546853     -5.725040      4.819848
  C      -2.220837     -6.832915      4.029113
  H      -0.849996     -6.159648      5.545754
  H      -0.933686     -5.104682      4.145964
  H      -2.796688     -7.462188      4.719751
  H      -1.508900     -7.462080      3.468608
  H      -6.259778     -7.387314      3.686837
  H      -4.955668     -7.247245      4.873673
  H      -4.798082     -6.675545      1.864132
  H      -4.049063     -8.078783      2.685474
  H      -2.575348     -4.149505      0.430379
  H      -4.141587     -4.743993      0.914699
  H      -1.426880     -5.548290      2.083896
  H      -2.490727     -6.600719      1.107966
  C      -0.730762     -1.150171     -3.470353
  C      -1.388541     -0.909883     -2.113077
  C      -2.231636     -2.118693     -1.679255
  N      -2.919324     -2.037160     -0.391873
  C      -3.982381     -1.044014     -0.335744
  C      -4.772184     -1.226705      0.952557
  C      -3.847372     -1.113510      2.162198
  C      -2.680720     -2.129990      2.121265
  C      -1.615914     -1.819741      3.224515
  C      -1.211847     -0.330535      3.399909
  C       0.283272     -0.352505      3.743729
  C       0.810204     -1.504016      2.881790
  C      -0.264310     -2.583559      3.066490
  C      -2.007821     -1.947640      0.739674
  C     -10.619302     -0.028170      5.042362
  C     -10.294499     -1.504019      5.263573
  C      -8.851814     -1.828753      4.884206
  N      -8.530316     -3.248925      4.954670
  C      -8.641661     -3.794452      6.311956
  C      -7.937218     -5.157157      6.408785
  C      -7.902535     -5.847958      5.049133
  C      -7.070158     -5.034624      4.016742
  C      -7.581799     -5.323935      2.570366
  C      -9.093149     -5.043606      2.327352
  C      -9.175239     -4.466108      0.908142
  C      -7.900490     -3.623355      0.805273
  C      -6.842063     -4.512790      1.472597
  C      -7.220810     -3.547673      4.395612
  C      -1.851882    -10.471766      8.822114
  C      -2.253300     -8.998549      8.845155
  C      -2.814917     -8.541150      7.490741
  N      -3.270804     -7.158617      7.395130
  C      -4.521511     -6.888969      8.117838
  C      -4.595928     -5.418775      8.523936
  C      -4.096565     -4.519728      7.395417
  C      -2.630819     -4.817022      6.939915
  C      -1.692757     -3.659682      7.378912
  C      -1.756269     -3.239068      8.876635
  C      -0.332337     -2.746501      9.246135
  C       0.442115     -2.703079      7.918274
  C      -0.188268     -3.837624      7.108154
  C      -2.238706     -6.156463      7.609139
  H      -0.128918     -0.287056     -3.786908
  H      -1.486321     -1.334581     -4.249478
  H      -0.066350     -2.027657     -3.439605
  H      -2.025421     -0.011992     -2.162694
  H      -0.613562     -0.704722     -1.356730
  H      -2.997608     -2.315142     -2.449072
  H      -1.580820     -3.012006     -1.648503
  H      -3.588978     -0.001897     -0.376037
  H      -4.629506     -1.181628     -1.215764
  H      -5.565662     -0.466349      1.015764
  H      -5.260089     -2.212481      0.938813
  H      -3.430601     -0.093901      2.190748
  H      -4.423975     -1.245297      3.083354
  H      -2.054652     -2.174114      4.168507
  H      -1.350673      0.219225      2.456463
  H      -1.821888      0.183285      4.157040
  H       0.780229      0.608231      3.549951
  H       0.427887     -0.592438      4.810856
  H       0.857620     -1.184776      1.827635
  H       1.813881     -1.845939      3.170363
  H      -0.055385     -3.134988      3.994388
  H      -0.281646     -3.326890      2.258862
  H      -1.210100     -2.690242      0.589548
  H      -1.498185     -0.961533      0.776126
  H      -9.962719      0.619054      5.643773
  H     -10.490228      0.254370      3.986365
  H     -11.656741      0.197393      5.324367
  H     -10.474520     -1.765148      6.317873
  H     -10.965550     -2.138085      4.661527
  H      -8.163366     -1.229206      5.530821
  H      -8.676150     -1.502455      3.845231
  H      -9.707725     -3.895397      6.562289
  H      -8.199442     -3.088539      7.053651
  H      -6.906467     -5.027535      6.770489
  H      -8.447939     -5.786371      7.151474
  H      -7.504942     -6.865927      5.149121
  H      -8.928778     -5.951857      4.669729
  H      -7.407772     -6.396616      2.391597
  H      -9.706380     -5.946437      2.453476
  H      -9.450039     -4.299848      3.054348
  H      -9.144474     -5.274735      0.158860
  H     -10.096174     -3.891170      0.734941
  H      -8.028694     -2.688215      1.377001
  H      -7.635817     -3.341316     -0.223698
  H      -5.997982     -3.941222      1.886999
  H      -6.411394     -5.195666      0.724491
  H      -6.432809     -3.323548      5.140632
  H      -7.048565     -2.903697      3.520595
  H      -2.716759    -11.115812      8.600992
  H      -1.435870    -10.791852      9.787423
  H      -1.089605    -10.663480      8.050999
  H      -3.002336     -8.830330      9.635942
  H      -1.379197     -8.379669      9.107061
  H      -2.041185     -8.699629      6.717168
  H      -3.666062     -9.188353      7.214588
  H      -4.622801     -7.521563      9.020478
  H      -5.369909     -7.137702      7.453135
  H      -4.007273     -5.246165      9.436766
  H      -5.635202     -5.160147      8.774920
  H      -4.765071     -4.678885      6.532127
  H      -4.189895     -3.469755      7.715409
  H      -2.015466     -2.788625      6.779586
  H      -2.049899     -4.079368      9.520499
  H      -2.508640     -2.452595      9.029427
  H      -0.342827     -1.777329      9.762804
  H       0.148168     -3.465273      9.926771
  H       1.527552     -2.811072      8.050132
  H       0.267305     -1.744020      7.401978
  H       0.163015     -4.806428      7.501205
  H       0.065955     -3.798218      6.040295
  H      -2.028032     -5.956586      8.679025
  H      -1.298400     -6.554151      7.210403
  N      -4.359758     -2.339113      5.170421
  H      -5.166802     -1.824023      4.808321
  H      -3.563737     -1.693579      5.138964
  H      -4.551986     -2.514505      6.161682
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661804-73Z4/orca E -6292.359668996667
  N      -3.184305     -3.510604      2.390323
  C      -3.119701     -4.507966      1.307809
  C      -2.458929     -5.760680      1.840940
  N      -3.149308     -6.169811      3.095602
  C      -4.333579     -7.022270      2.823258
  C      -5.323197     -6.820834      3.952114
  N      -5.601276     -5.378484      4.102038
  Mo     -3.906890     -4.304570      4.092210
  N      -2.590713     -4.909176      5.455115
  C      -1.528249     -5.707851      4.825786
  C      -2.198376     -6.820455      4.038860
  H      -0.824981     -6.136051      5.549329
  H      -0.923013     -5.084080      4.147870
  H      -2.770775     -7.452154      4.730038
  H      -1.484852     -7.447031      3.477395
  H      -6.233153     -7.392255      3.720710
  H      -4.921888     -7.231487      4.896958
  H      -4.783820     -6.676719      1.882759
  H      -4.026887     -8.075680      2.704738
  H      -2.563065     -4.142882      0.439826
  H      -4.128706     -4.739012      0.923203
  H      -1.412783     -5.539490      2.091205
  H      -2.476984     -6.593600      1.117734
  C      -0.770100     -1.114914     -3.471208
  C      -1.421724     -0.882604     -2.109642
  C      -2.254670     -2.097977     -1.674348
  N      -2.935215     -2.024088     -0.382758
  C      -4.006973     -1.040778     -0.319047
  C      -4.787064     -1.231074      0.974099
  C      -3.854514     -1.110589      2.176886
  C      -2.681534     -2.119164      2.128650
  C      -1.614662     -1.802842      3.227964
  C      -1.210083     -0.312686      3.393870
  C       0.285694     -0.333109      3.735377
  C       0.810869     -1.490131      2.879785
  C      -0.263533     -2.568297      3.072845
  C      -2.017595     -1.929877      0.743596
  C     -10.621534     -0.029155      4.975546
  C     -10.289465     -1.499669      5.219786
  C      -8.848296     -1.825556      4.835844
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  C      -7.056134     -5.040699      4.023519
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  C      -7.904000     -3.697863      0.792235
  C      -6.843312     -4.580651      1.464368
  C      -7.212103     -3.547123      4.372073
  C      -1.936524    -10.505688      8.752189
  C      -2.315082     -9.027388      8.809744
  C      -2.879525     -8.533161      7.469602
  N      -3.304152     -7.139716      7.401394
  C      -4.537827     -6.851308      8.144769
  C      -4.585087     -5.377176      8.541114
  C      -4.077351     -4.494288      7.404003
  C      -2.616294     -4.812289      6.948996
  C      -1.661668     -3.671072      7.393563
  C      -1.724281     -3.250481      8.890957
  C      -0.297740     -2.765581      9.261533
  C       0.483721     -2.742181      7.936999
  C      -0.158964     -3.871851      7.129682
  C      -2.247709     -6.162626      7.611407
  H      -0.175683     -0.247077     -3.788961
  H      -1.528817     -1.302271     -4.246590
  H      -0.099749     -1.988105     -3.446633
  H      -2.064559      0.011391     -2.153036
  H      -0.643968     -0.674788     -1.356903
  H      -3.023721     -2.297300     -2.440342
  H      -1.597990     -2.987235     -1.649725
  H      -3.623584      0.005026     -0.361048
  H      -4.658228     -1.183815     -1.195164
  H      -5.585934     -0.476860      1.043340
  H      -5.267941     -2.220605      0.963073
  H      -3.443982     -0.088234      2.200657
  H      -4.423269     -1.244206      3.102538
  H      -2.052193     -2.150754      4.174927
  H      -1.350622      0.232091      2.447739
  H      -1.818670      0.205502      4.149223
  H       0.782600      0.626253      3.534720
  H       0.431677     -0.566356      4.803854
  H       0.856204     -1.177506      1.823541
  H       1.815140     -1.830309      3.168448
  H      -0.053551     -3.114603      4.003612
  H      -0.282567     -3.315897      2.269179
  H      -1.215849     -2.667004      0.588062
  H      -1.514153     -0.940551      0.778470
  H      -9.963438      0.630751      5.561373
  H     -10.500827      0.236219      3.914084
  H     -11.657910      0.197302      5.260827
  H     -10.460871     -1.742936      6.279789
  H     -10.962390     -2.146744      4.633855
  H      -8.157710     -1.210916      5.465886
  H      -8.681573     -1.518246      3.789594
  H      -9.689569     -3.869182      6.553090
  H      -8.188345     -3.039643      7.026692
  H      -6.876618     -4.971665      6.774701
  H      -8.409644     -5.734345      7.181522
  H      -7.466511     -6.850079      5.197381
  H      -8.903103     -5.961809      4.707327
  H      -7.402536     -6.441557      2.432902
  H      -9.699652     -5.992487      2.489454
  H      -9.442751     -4.337773      3.066029
  H      -9.159990     -5.353891      0.182498
  H     -10.100999     -3.958254      0.746107
  H      -8.023174     -2.752952      1.349753
  H      -7.647135     -3.433205     -0.243357
  H      -5.990904     -4.007306      1.858136
  H      -6.425962     -5.280941      0.724741
  H      -6.421946     -3.306421      5.109293
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  H      -1.519670    -10.852870      9.707764
  H      -1.181770    -10.692510      7.972469
  H      -3.055006     -8.865489      9.610308
  H      -1.429421     -8.427750      9.077867
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  H      -3.748045     -9.155875      7.190544
  H      -4.631410     -7.474922      9.054737
  H      -5.400235     -7.094588      7.496310
  H      -3.986786     -5.209016      9.448494
  H      -5.617754     -5.098889      8.797998
  H      -4.749184     -4.652027      6.542959
  H      -4.157172     -3.440728      7.716155
  H      -1.967812     -2.794294      6.793504
  H      -2.020792     -4.090496      9.533790
  H      -2.473791     -2.461429      9.044437
  H      -0.302540     -1.790762      9.767579
  H       0.173410     -3.480578      9.952551
  H       1.566777     -2.865430      8.075038
  H       0.326045     -1.783739      7.414042
  H       0.176763     -4.843800      7.528959
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  H      -2.024998     -5.972813      8.680597
  H      -1.319663     -6.579367      7.203587
  N      -4.347715     -2.334952      5.184620
  H      -5.147646     -1.811072      4.819296
  H      -3.546798     -1.694893      5.165388
  H      -4.550200     -2.515937      6.172888
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661804-73Z4/orca E -6292.359718983941
  N      -3.177932     -3.500105      2.395402
  C      -3.108789     -4.497844      1.313409
  C      -2.443666     -5.747610      1.848164
  N      -3.132931     -6.158551      3.102867
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  N      -5.588044     -5.371466      4.105697
  Mo     -3.897018     -4.294025      4.098041
  N      -2.580333     -4.895078      5.461941
  C      -1.513499     -5.687105      4.831552
  C      -2.178971     -6.804162      4.046601
  H      -0.805270     -6.109491      5.553688
  H      -0.914141     -5.059840      4.151749
  H      -2.748449     -7.436966      4.739180
  H      -1.463237     -7.429007      3.486026
  H      -6.213495     -7.388860      3.732236
  H      -4.901459     -7.220034      4.905630
  H      -4.764827     -6.675784      1.889689
  H      -4.003065     -8.068772      2.717049
  H      -2.552134     -4.131291      0.445715
  H      -4.116428     -4.733499      0.928165
  H      -1.398450     -5.521956      2.098500
  H      -2.457805     -6.580895      1.125333
  C      -0.811272     -1.132926     -3.487081
  C      -1.453035     -0.894507     -2.121862
  C      -2.276043     -2.111172     -1.671300
  N      -2.946786     -2.031369     -0.374955
  C      -4.023795     -1.053707     -0.310525
  C      -4.791916     -1.234870      0.991450
  C      -3.848846     -1.101402      2.184422
  C      -2.675615     -2.109245      2.132673
  C      -1.602936     -1.794419      3.227078
  C      -1.188418     -0.306308      3.387836
  C       0.307226     -0.336223      3.729527
  C       0.824168     -1.497665      2.874928
  C      -0.256903     -2.568798      3.070618
  C      -2.021044     -1.923557      0.743315
  C     -10.624949     -0.032060      4.936879
  C     -10.288621     -1.499626      5.192996
  C      -8.845427     -1.823583      4.815220
  N      -8.513974     -3.239330      4.919269
  C      -8.621654     -3.753053      6.289522
  C      -7.896351     -5.101316      6.423795
  C      -7.858431     -5.833285      5.086087
  C      -7.043743     -5.038301      4.026301
  C      -7.566437     -5.371328      2.593034
  C      -9.082741     -5.105147      2.362635
  C      -9.186889     -4.546292      0.937246
  C      -7.914113     -3.705596      0.801047
  C      -6.845353     -4.585696      1.464271
  C      -7.202879     -3.543243      4.366534
  C      -1.961668    -10.523259      8.697437
  C      -2.331902     -9.043658      8.774526
  C      -2.904345     -8.531888      7.444316
  N      -3.319145     -7.134968      7.393681
  C      -4.544221     -6.845124      8.150390
  C      -4.584520     -5.370239      8.545382
  C      -4.075782     -4.491499      7.405402
  C      -2.613251     -4.810132      6.956198
  C      -1.661004     -3.673096      7.415756
  C      -1.729612     -3.266378      8.916455
  C      -0.308168     -2.769958      9.292481
  C       0.478722     -2.739968      7.970997
  C      -0.157042     -3.868277      7.156166
  C      -2.254230     -6.168218      7.608788
  H      -0.224171     -0.264165     -3.815790
  H      -1.575285     -1.329802     -4.254904
  H      -0.136030     -2.002346     -3.461843
  H      -2.100894     -0.004168     -2.166195
  H      -0.670231     -0.677538     -1.376960
  H      -3.050083     -2.319958     -2.429691
  H      -1.614369     -2.996698     -1.645588
  H      -3.646960     -0.006116     -0.365932
  H      -4.681953     -1.208707     -1.179449
  H      -5.592245     -0.482245      1.061143
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  H      -3.439509     -0.078488      2.195027
  H      -4.408668     -1.227341      3.116582
  H      -2.039728     -2.136367      4.176566
  H      -1.324902      0.236298      2.439894
  H      -1.793485      0.218479      4.141442
  H       0.810669      0.619540      3.527911
  H       0.451799     -0.569569      4.798281
  H       0.869830     -1.186790      1.818182
  H       1.826712     -1.843699      3.162656
  H      -0.048861     -3.115914      4.001439
  H      -0.282010     -3.316884      2.267450
  H      -1.215725     -2.656716      0.586835
  H      -1.524197     -0.930678      0.769065
  H      -9.970444      0.634372      5.519368
  H     -10.502571      0.225790      3.873741
  H     -11.662784      0.193062      5.217962
  H     -10.461821     -1.735394      6.254408
  H     -10.958031     -2.153385      4.610417
  H      -8.158633     -1.203906      5.444677
  H      -8.675717     -1.520389      3.768208
  H      -9.686986     -3.864878      6.538643
  H      -8.194468     -3.021533      7.014987
  H      -6.865692     -4.945183      6.775805
  H      -8.393793     -5.714491      7.188677
  H      -7.440887     -6.840349      5.214462
  H      -8.884897     -5.968023      4.716596
  H      -7.388331     -6.447466      2.442914
  H      -9.687526     -6.011152      2.506199
  H      -9.437282     -4.355962      3.085455
  H      -9.169024     -5.364770      0.198280
  H     -10.110482     -3.973349      0.771507
  H      -8.032311     -2.761807      1.360723
  H      -7.666708     -3.439336     -0.236509
  H      -5.990758     -4.010590      1.850481
  H      -6.434069     -5.285706      0.720927
  H      -6.415829     -3.298565      5.105910
  H      -7.032493     -2.919167      3.476956
  H      -2.842600    -11.142129      8.467670
  H      -1.539698    -10.883517      9.645908
  H      -1.213820    -10.705166      7.909927
  H      -3.064254     -8.886740      9.582983
  H      -1.440861     -8.451537      9.041453
  H      -2.148938     -8.691961      6.653081
  H      -3.779450     -9.145830      7.166186
  H      -4.628483     -7.467318      9.062405
  H      -5.414757     -7.088329      7.513037
  H      -3.983017     -5.202956      9.450815
  H      -5.615457     -5.087370      8.804225
  H      -4.745100     -4.653829      6.543013
  H      -4.157359     -3.436598      7.712804
  H      -1.966459     -2.790780      6.823290
  H      -2.016598     -4.115812      9.551145
  H      -2.488029     -2.487301      9.076901
  H      -0.322796     -1.794931      9.797965
  H       0.165780     -3.480654      9.985958
  H       1.561562     -2.860537      8.113123
  H       0.320519     -1.780149      7.450674
  H       0.180368     -4.841291      7.551731
  H       0.105992     -3.830563      6.090528
  H      -2.027998     -5.988445      8.678888
  H      -1.330466     -6.590117      7.196613
  N      -4.339809     -2.326558      5.195063
  H      -5.130145     -1.793311      4.822436
  H      -3.533191     -1.693469      5.192356
  H      -4.557727     -2.513290      6.178948
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661804-73Z4/orca E -6292.359757301862
  N      -3.178285     -3.496828      2.401148
  C      -3.106889     -4.497501      1.321572
  C      -2.439207     -5.744863      1.858940
  N      -3.126085     -6.154304      3.115142
  C      -4.305867     -7.015576      2.848919
  C      -5.295404     -6.808841      3.977879
  N      -5.581522     -5.366173      4.116815
  Mo     -3.891879     -4.287829      4.106850
  N      -2.572593     -4.885531      5.470329
  C      -1.504150     -5.673253      4.837756
  C      -2.168631     -6.794925      4.058441
  H      -0.789903     -6.089531      5.557582
  H      -0.911550     -5.044518      4.153640
  H      -2.735169     -7.425780      4.755089
  H      -1.453234     -7.420816      3.498614
  H      -6.203696     -7.387093      3.757209
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  H      -4.758471     -6.681212      1.905676
  H      -3.992716     -8.067974      2.739502
  H      -2.550560     -4.132635      0.453101
  H      -4.113891     -4.736709      0.936968
  H      -1.394133     -5.516548      2.107446
  H      -2.452262     -6.579532      1.137714
  C      -0.835296     -1.132489     -3.491675
  C      -1.471370     -0.893850     -2.123824
  C      -2.292649     -2.110410     -1.669644
  N      -2.958147     -2.030018     -0.370676
  C      -4.036878     -1.054563     -0.303491
  C      -4.798707     -1.233510      1.002564
  C      -3.850019     -1.097122      2.190471
  C      -2.677574     -2.105652      2.135529
  C      -1.602739     -1.788116      3.226401
  C      -1.188487     -0.299444      3.382319
  C       0.307595     -0.328181      3.722156
  C       0.823454     -1.491076      2.868950
  C      -0.256697     -2.562366      3.068953
  C      -2.028083     -1.920262      0.743831
  C     -10.619670     -0.020377      4.886281
  C     -10.283494     -1.485260      5.157563
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  N      -8.508933     -3.227324      4.902431
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  C      -7.852484     -5.821438      5.096949
  C      -7.037098     -5.035362      4.030978
  C      -7.556873     -5.383211      2.600224
  C      -9.076490     -5.134125      2.370408
  C      -9.188304     -4.574968      0.945680
  C      -7.922917     -3.723898      0.806377
  C      -6.845507     -4.595782      1.466548
  C      -7.196426     -3.536835      4.355921
  C      -1.975601    -10.541928      8.654234
  C      -2.339339     -9.061578      8.746944
  C      -2.921997     -8.537050      7.426080
  N      -3.328274     -7.137264      7.389074
  C      -4.544401     -6.845630      8.159069
  C      -4.576997     -5.370956      8.556871
  C      -4.069759     -4.492613      7.415825
  C      -2.608365     -4.813123      6.965033
  C      -1.654512     -3.682172      7.435400
  C      -1.719683     -3.289305      8.939464
  C      -0.302528     -2.775934      9.310301
  C       0.482731     -2.744441      7.987458
  C      -0.151115     -3.873568      7.172094
  C      -2.255479     -6.179218      7.605321
  H      -0.249492     -0.263826     -3.822856
  H      -1.602514     -1.329321     -4.256269
  H      -0.160094     -2.001974     -3.469069
  H      -2.119288     -0.003463     -2.165550
  H      -0.685451     -0.677139     -1.382213
  H      -3.069722     -2.319281     -2.424842
  H      -1.630817     -2.995866     -1.646401
  H      -3.662888     -0.006201     -0.363395
  H      -4.698802     -1.213332     -1.168862
  H      -5.599030     -0.481123      1.074209
  H      -5.275737     -2.224742      1.011018
  H      -3.439844     -0.074504      2.196259
  H      -4.405501     -1.219428      3.125627
  H      -2.038296     -2.127174      4.177656
  H      -1.326021      0.240391      2.432933
  H      -1.792754      0.227216      4.135159
  H       0.810551      0.627294      3.518087
  H       0.453775     -0.559603      4.791133
  H       0.866350     -1.182397      1.811450
  H       1.826816     -1.835935      3.155112
  H      -0.046347     -3.107764      4.000272
  H      -0.282820     -3.311902      2.267115
  H      -1.222709     -2.652876      0.585074
  H      -1.531778     -0.927088      0.767489
  H      -9.966232      0.651865      5.463215
  H     -10.495630      0.226853      3.820860
  H     -11.657985      0.207263      5.163437
  H     -10.459010     -1.710601      6.220837
  H     -10.951429     -2.144834      4.579889
  H      -8.154286     -1.188270      5.413416
  H      -8.666179     -1.516524      3.737808
  H      -9.689552     -3.843830      6.519847
  H      -8.203060     -2.991370      6.998300
  H      -6.865586     -4.912822      6.779076
  H      -8.392742     -5.680957      7.197004
  H      -7.431097     -6.825243      5.237403
  H      -8.877815     -5.964103      4.727312
  H      -7.366752     -6.458146      2.456886
  H      -9.670590     -6.047434      2.512444
  H      -9.439268     -4.390026      3.094330
  H      -9.165628     -5.392738      0.206105
  H     -10.116984     -4.009532      0.782775
  H      -8.047291     -2.781357      1.366757
  H      -7.680999     -3.455989     -0.232070
  H      -5.992619     -4.015039      1.847924
  H      -6.434771     -5.295406      0.722509
  H      -6.410502     -3.285665      5.094453
  H      -7.022498     -2.920983      3.461370
  H      -2.860952    -11.155284      8.426792
  H      -1.547057    -10.911841      9.595972
  H      -1.235406    -10.720048      7.858717
  H      -3.063358     -8.908467      9.563496
  H      -1.443616     -8.474846      9.009781
  H      -2.175253     -8.696080      6.626486
  H      -3.803429     -9.143765      7.152298
  H      -4.620794     -7.469169      9.071009
  H      -5.422595     -7.085894      7.531480
  H      -3.970697     -5.207046      9.459584
  H      -5.605671     -5.084460      8.820518
  H      -4.740556     -4.653650      6.554290
  H      -4.148911     -3.437729      7.723939
  H      -1.960962     -2.793690      6.852575
  H      -1.988441     -4.149149      9.567969
  H      -2.488885     -2.523703      9.112555
  H      -0.326623     -1.798089      9.809886
  H       0.179530     -3.477204     10.007604
  H       1.565966     -2.862540      8.128373
  H       0.321988     -1.784968      7.467320
  H       0.189751     -4.846630      7.564845
  H       0.109347     -3.832514      6.106075
  H      -2.021896     -6.010318      8.675530
  H      -1.337048     -6.604521      7.184795
  N      -4.332496     -2.321845      5.206774
  H      -5.115507     -1.780461      4.830508
  H      -3.520944     -1.695179      5.214803
  H      -4.559921     -2.512405      6.187681
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661804-73Z4/orca E -6292.359786140468
  N      -3.180836     -3.493461      2.405809
  C      -3.106565     -4.498006      1.329432
  C      -2.436084     -5.742586      1.870450
  N      -3.120508     -6.150136      3.128171
  C      -4.298355     -7.016238      2.867687
  C      -5.287869     -6.802768      3.996040
  N      -5.577700     -5.359433      4.124251
  Mo     -3.889106     -4.281039      4.114610
  N      -2.568622     -4.875802      5.479862
  C      -1.496776     -5.655992      4.844515
  C      -2.158804     -6.783867      4.071378
  H      -0.774333     -6.063342      5.561417
  H      -0.913399     -5.024019      4.155769
  H      -2.721787     -7.411253      4.773843
  H      -1.443550     -7.411444      3.513173
  H      -6.195231     -7.385337      3.784083
  H      -4.876611     -7.193151      4.945263
  H      -4.751905     -6.691588      1.921432
  H      -3.982297     -8.068578      2.767256
  H      -2.549818     -4.136039      0.460172
  H      -4.112819     -4.741581      0.945605
  H      -1.391198     -5.511044      2.116829
  H      -2.447671     -6.578676      1.150815
  C      -0.864110     -1.157618     -3.504799
  C      -1.494071     -0.912330     -2.135191
  C      -2.312154     -2.127308     -1.670695
  N      -2.972183     -2.040120     -0.369377
  C      -4.054887     -1.069022     -0.304938
  C      -4.809452     -1.238709      1.006665
  C      -3.854967     -1.092924      2.188491
  C      -2.682623     -2.101711      2.134932
  C      -1.607051     -1.775302      3.221891
  C      -1.194042     -0.284954      3.365355
  C       0.301982     -0.309659      3.705643
  C       0.818600     -1.478205      2.860742
  C      -0.260164     -2.549296      3.069701
  C      -2.038109     -1.920182      0.740607
  C     -10.610328     -0.006841      4.864172
  C     -10.276410     -1.471431      5.140332
  C      -8.830742     -1.800403      4.776270
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  C      -8.631208     -3.721873      6.263889
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  C      -7.854005     -5.813449      5.091840
  C      -7.032622     -5.028771      4.028740
  C      -7.544049     -5.378445      2.594703
  C      -9.062307     -5.125356      2.355552
  C      -9.163891     -4.550452      0.936161
  C      -7.892934     -3.706004      0.810387
  C      -6.824248     -4.592724      1.465170
  C      -7.190071     -3.528950      4.350749
  C      -1.970181    -10.561741      8.627116
  C      -2.330734     -9.081000      8.727308
  C      -2.932687     -8.554637      7.415643
  N      -3.335640     -7.153287      7.385067
  C      -4.539926     -6.861366      8.173279
  C      -4.567862     -5.386761      8.574250
  C      -4.069879     -4.507460      7.429701
  C      -2.609266     -4.824342      6.975122
  C      -1.658223     -3.698451      7.462211
  C      -1.717809     -3.327441      8.970905
  C      -0.315275     -2.763566      9.326994
  C       0.467558     -2.733686      8.001590
  C      -0.154796     -3.873948      7.192345
  C      -2.256592     -6.200133      7.596592
  H      -0.280337     -0.290253     -3.842940
  H      -1.634788     -1.358677     -4.264822
  H      -0.188367     -2.026659     -3.480661
  H      -2.143010     -0.022776     -2.178596
  H      -0.704808     -0.691436     -1.398428
  H      -3.092261     -2.340969     -2.421383
  H      -1.649054     -3.011788     -1.645621
  H      -3.686606     -0.019320     -0.376454
  H      -4.720766     -1.238880     -1.165195
  H      -5.610230     -0.486610      1.076062
  H      -5.284810     -2.230284      1.027249
  H      -3.444324     -0.070515      2.184834
  H      -4.406098     -1.206838      3.127162
  H      -2.043496     -2.105783      4.175888
  H      -1.331016      0.246701      2.411211
  H      -1.799025      0.247415      4.113490
  H       0.804151      0.644757      3.494709
  H       0.448574     -0.533416      4.776206
  H       0.859392     -1.177457      1.800831
  H       1.822744     -1.819686      3.148200
  H      -0.047939     -3.087656      4.004805
  H      -0.285190     -3.304818      2.273342
  H      -1.230137     -2.650233      0.583019
  H      -1.545582     -0.925016      0.758663
  H      -9.957432      0.666191      5.440843
  H     -10.483495      0.236929      3.798300
  H     -11.649078      0.222631      5.138276
  H     -10.456815     -1.694281      6.203342
  H     -10.942327     -2.131524      4.560854
  H      -8.148135     -1.179133      5.408955
  H      -8.650989     -1.501361      3.729644
  H      -9.700102     -3.839563      6.495338
  H      -8.222118     -2.982200      6.991184
  H      -6.874348     -4.899734      6.775541
  H      -8.401988     -5.668628      7.190086
  H      -7.431188     -6.815849      5.237156
  H      -8.877769     -5.958196      4.718899
  H      -7.354230     -6.453691      2.454821
  H      -9.658100     -6.040008      2.481457
  H      -9.429355     -4.388386      3.084384
  H      -9.142953     -5.360591      0.188202
  H     -10.088452     -3.977658      0.775406
  H      -8.013429     -2.768908      1.380642
  H      -7.646759     -3.430122     -0.225060
  H      -5.964544     -4.024238      1.849751
  H      -6.424269     -5.293559      0.716312
  H      -6.404580     -3.278039      5.090465
  H      -7.010278     -2.913802      3.456995
  H      -2.859739    -11.173280      8.411363
  H      -1.528691    -10.933723      9.562023
  H      -1.242131    -10.739465      7.820380
  H      -3.042078     -8.927856      9.554834
  H      -1.430652     -8.495092      8.976323
  H      -2.198616     -8.715452      6.604717
  H      -3.819549     -9.159062      7.155287
  H      -4.603244     -7.487129      9.084912
  H      -5.428120     -7.101175      7.560184
  H      -3.953502     -5.223460      9.471380
  H      -5.594273     -5.100205      8.846517
  H      -4.743497     -4.671349      6.570921
  H      -4.149955     -3.452433      7.737182
  H      -1.971941     -2.801856      6.895385
  H      -1.938902     -4.207166      9.590518
  H      -2.515466     -2.597559      9.167627
  H      -0.368347     -1.776377      9.805522
  H       0.188584     -3.434187     10.038582
  H       1.552189     -2.839050      8.141741
  H       0.296345     -1.779619      7.474961
  H       0.199590     -4.842245      7.585549
  H       0.100061     -3.831473      6.125119
  H      -2.008982     -6.045070      8.665693
  H      -1.345067     -6.625183      7.160620
  N      -4.328615     -2.321347      5.222819
  H      -5.103691     -1.769313      4.845504
  H      -3.511608     -1.702057      5.244320
  H      -4.565002     -2.519659      6.200087
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661804-73Z4/orca E -6292.359818624076
  N      -3.179740     -3.492108      2.407520
  C      -3.106344     -4.496722      1.331427
  C      -2.435252     -5.741309      1.871853
  N      -3.117401     -6.148358      3.130980
  C      -4.295620     -7.014218      2.872485
  C      -5.283536     -6.800698      4.001911
  N      -5.573208     -5.357529      4.129991
  Mo     -3.885138     -4.278852      4.117699
  N      -2.563460     -4.872794      5.482253
  C      -1.492432     -5.652692      4.844976
  C      -2.154718     -6.781704      4.073447
  H      -0.767319     -6.057558      5.560509
  H      -0.911686     -5.020209      4.154616
  H      -2.717360     -7.408188      4.777069
  H      -1.440304     -7.409649      3.514650
  H      -6.191276     -7.383139      3.790850
  H      -4.871033     -7.190594      4.950844
  H      -4.749972     -6.689849      1.926500
  H      -3.979995     -8.066677      2.772129
  H      -2.550158     -4.135005      0.461757
  H      -4.112970     -4.740018      0.948552
  H      -1.389835     -5.510204      2.116171
  H      -2.448596     -6.577504      1.152385
  C      -0.873659     -1.144101     -3.503051
  C      -1.500587     -0.901927     -2.131531
  C      -2.319486     -2.117064     -1.668982
  N      -2.976891     -2.032463     -0.366308
  C      -4.058383     -1.060472     -0.297296
  C      -4.811369     -1.233820      1.014622
  C      -3.855455     -1.092718      2.196246
  C      -2.682286     -2.100169      2.137427
  C      -1.604838     -1.775638      3.223085
  C      -1.196514     -0.284712      3.374403
  C       0.300590     -0.306128      3.709652
  C       0.818491     -1.467801      2.856220
  C      -0.255808     -2.543842      3.062569
  C      -2.040587     -1.916128      0.741968
  C     -10.612563     -0.003980      4.825064
  C     -10.276525     -1.465442      5.114803
  C      -8.829820     -1.795180      4.755457
  N      -8.501230     -3.209122      4.883358
  C      -8.627781     -3.702949      6.260098
  C      -7.895120     -5.042048      6.427695
  C      -7.847315     -5.803002      5.106609
  C      -7.028095     -5.027180      4.035645
  C      -7.540584     -5.389612      2.605541
  C      -9.060882     -5.148564      2.367565
  C      -9.168429     -4.586221      0.943416
  C      -7.903906     -3.733038      0.809453
  C      -6.828013     -4.605892      1.470523
  C      -7.186959     -3.525039      4.345342
  C      -1.994003    -10.572465      8.617057
  C      -2.342668     -9.089137      8.719904
  C      -2.946013     -8.557222      7.411191
  N      -3.341910     -7.153493      7.383951
  C      -4.541521     -6.857975      8.177739
  C      -4.564009     -5.382924      8.576821
  C      -4.064845     -4.507198      7.430386
  C      -2.605020     -4.827184      6.977289
  C      -1.650623     -3.706135      7.469071
  C      -1.702041     -3.346496      8.980129
  C      -0.303311     -2.767491      9.327633
  C       0.476081     -2.739488      7.999710
  C      -0.148497     -3.879329      7.191463
  C      -2.257385     -6.206032      7.594576
  H      -0.289006     -0.276762     -3.839554
  H      -1.646090     -1.341419     -4.262177
  H      -0.199470     -2.014370     -3.482833
  H      -2.148309     -0.011351     -2.171057
  H      -0.709603     -0.684366     -1.395685
  H      -3.101212     -2.327584     -2.418817
  H      -1.657501     -3.002439     -1.647497
  H      -3.689274     -0.010894     -0.365949
  H      -4.725508     -1.226984     -1.157183
  H      -5.611519     -0.481400      1.087213
  H      -5.287810     -2.225078      1.032211
  H      -3.445477     -0.070100      2.197196
  H      -4.405483     -1.211553      3.135284
  H      -2.037536     -2.113093      4.176205
  H      -1.338191      0.252457      2.424109
  H      -1.800906      0.240815      4.127703
  H       0.798623      0.651247      3.502629
  H       0.451426     -0.535620      4.778351
  H       0.854550     -1.160669      1.798018
  H       1.824734     -1.807467      3.138241
  H      -0.038561     -3.086614      3.993996
  H      -0.280578     -3.294664      2.261851
  H      -1.233613     -2.646519      0.580992
  H      -1.546911     -0.921667      0.761262
  H      -9.961203      0.675308      5.396000
  H     -10.485264      0.230072      3.757140
  H     -11.651835      0.226313      5.096250
  H     -10.458019     -1.679159      6.179452
  H     -10.940466     -2.131666      4.540194
  H      -8.148926     -1.167075      5.383117
  H      -8.649618     -1.505506      3.706357
  H      -9.696547     -3.821495      6.491655
  H      -8.221300     -2.955842      6.981133
  H      -6.867287     -4.871617      6.780614
  H      -8.392725     -5.640165      7.204372
  H      -7.423395     -6.803608      5.260623
  H      -8.871221     -5.951924      4.735821
  H      -7.342997     -6.464298      2.472198
  H      -9.650346     -6.065907      2.502511
  H      -9.430705     -4.407310      3.090495
  H      -9.141963     -5.402226      0.202157
  H     -10.097499     -4.021897      0.778964
  H      -8.031220     -2.792234      1.371792
  H      -7.660232     -3.463888     -0.228227
  H      -5.973250     -4.027558      1.851240
  H      -6.422158     -5.308587      0.726630
  H      -6.401310     -3.266823      5.081953
  H      -7.008690     -2.917293      3.446386
  H      -2.889323    -11.176985      8.405689
  H      -1.550444    -10.948284      9.549375
  H      -1.271697    -10.755247      7.806389
  H      -3.049408     -8.931162      9.550396
  H      -1.437090     -8.510478      8.965796
  H      -2.215771     -8.721228      6.597478
  H      -3.837177     -9.156062      7.152989
  H      -4.602116     -7.482438      9.090506
  H      -5.432802     -7.096740      7.568607
  H      -3.947416     -5.220198      9.472465
  H      -5.589049     -5.092818      8.850352
  H      -4.738253     -4.672222      6.571664
  H      -4.142950     -3.451273      7.735008
  H      -1.966618     -2.804827      6.910769
  H      -1.904785     -4.234092      9.594993
  H      -2.507758     -2.629405      9.190270
  H      -0.364105     -1.777159      9.798552
  H       0.208162     -3.427708     10.043287
  H       1.560931     -2.845226      8.137268
  H       0.304461     -1.785774      7.472772
  H       0.208532     -4.848205      7.580776
  H       0.101365     -3.834069      6.123148
  H      -2.006240     -6.055210      8.663574
  H      -1.349425     -6.634396      7.154511
  N      -4.321894     -2.319960      5.226924
  H      -5.095199     -1.765165      4.850271
  H      -3.503183     -1.702978      5.249348
  H      -4.558374     -2.519298      6.203881
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661804-73Z4/orca E -6292.359823846234
  N      -3.181357     -3.499673      2.394768
  C      -3.105858     -4.503664      1.318695
  C      -2.436315     -5.748627      1.860415
  N      -3.122301     -6.155879      3.117678
  C      -4.301667     -7.018105      2.853528
  C      -5.293266     -6.808304      3.979917
  N      -5.578114     -5.365301      4.117329
  Mo     -3.889429     -4.286872      4.104149
  N      -2.569268     -4.879740      5.470741
  C      -1.500366     -5.664939      4.835793
  C      -2.164167     -6.792246      4.062833
  H      -0.778692     -6.071528      5.553745
  H      -0.914855     -5.034888      4.147098
  H      -2.730645     -7.416291      4.765849
  H      -1.450556     -7.422332      3.505554
  H      -6.202123     -7.385194      3.758169
  H      -4.887635     -7.207254      4.928096
  H      -4.752104     -6.689684      1.907018
  H      -3.988201     -8.071002      2.750344
  H      -2.547813     -4.141602      0.450342
  H      -4.111903     -4.745839      0.933600
  H      -1.391483     -5.518029      2.107644
  H      -2.448352     -6.584664      1.140714
  C      -0.831488     -1.129327     -3.495122
  C      -1.466772     -0.892689     -2.126472
  C      -2.292949     -2.107458     -1.676264
  N      -2.959488     -2.027452     -0.377980
  C      -4.036333     -1.050281     -0.310809
  C      -4.800865     -1.230801      0.993102
  C      -3.855467     -1.100832      2.184644
  C      -2.681657     -2.107752      2.128611
  C      -1.609303     -1.786590      3.220635
  C      -1.202733     -0.296011      3.380145
  C       0.293194     -0.317389      3.720315
  C       0.815230     -1.475685      2.864739
  C      -0.259150     -2.553100      3.063389
  C      -2.030840     -1.920798      0.737440
  C     -10.621665     -0.021039      4.872535
  C     -10.284562     -1.484997      5.148328
  C      -8.836740     -1.809466      4.788413
  N      -8.506289     -3.224109      4.903005
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  C      -7.851677     -5.817826      5.097125
  C      -7.033321     -5.031349      4.033526
  C      -7.550191     -5.375948      2.600915
  C      -9.071346     -5.135611      2.369828
  C      -9.183658     -4.566717      0.948648
  C      -7.923751     -3.705836      0.818802
  C      -6.842423     -4.576270      1.474238
  C      -7.192378     -3.533132      4.361410
  C      -1.993430    -10.552460      8.671432
  C      -2.337029     -9.066484      8.749184
  C      -2.935385     -8.553749      7.430679
  N      -3.336744     -7.151355      7.383146
  C      -4.541939     -6.851864      8.167753
  C      -4.565918     -5.376693      8.565511
  C      -4.065406     -4.501093      7.419413
  C      -2.606982     -4.824996      6.965353
  C      -1.647492     -3.703792      7.447850
  C      -1.706458     -3.321361      8.952173
  C      -0.310139     -2.734687      9.297102
  C       0.483511     -2.744330      7.976768
  C      -0.144793     -3.893213      7.184281
  C      -2.256392     -6.198429      7.590569
  H      -0.241108     -0.262363     -3.822455
  H      -1.599497     -1.319053     -4.260625
  H      -0.160914     -2.002389     -3.475466
  H      -2.111127      0.000363     -2.165337
  H      -0.679944     -0.681811     -1.384201
  H      -3.069917     -2.311505     -2.432826
  H      -1.634054     -2.995141     -1.654566
  H      -3.661090     -0.002208     -0.368208
  H      -4.697105     -1.206605     -1.177470
  H      -5.600021     -0.477142      1.063969
  H      -5.279506     -2.221064      0.998392
  H      -3.445560     -0.078293      2.199259
  H      -4.414202     -1.228955      3.117688
  H      -2.045959     -2.128361      4.170181
  H      -1.341595      0.245196      2.431727
  H      -1.810291      0.225639      4.133606
  H       0.790967      0.641173      3.518256
  H       0.440605     -0.550358      4.788719
  H       0.855474     -1.164729      1.807814
  H       1.820483     -1.815876      3.149619
  H      -0.045026     -3.098081      3.994276
  H      -0.279930     -3.301714      2.260584
  H      -1.225749     -2.653654      0.578381
  H      -1.532817     -0.928622      0.764283
  H      -9.972012      0.653363      5.451149
  H     -10.492641      0.223257      3.807125
  H     -11.661650      0.205538      5.144073
  H     -10.468202     -1.709938      6.210297
  H     -10.946415     -2.145933      4.565290
  H      -8.157525     -1.186241      5.422550
  H      -8.655826     -1.510454      3.742101
  H      -9.699200     -3.851472      6.507102
  H      -8.222550     -2.991182      7.002479
  H      -6.869449     -4.904871      6.780438
  H      -8.394084     -5.678818      7.197630
  H      -7.430831     -6.821448      5.239199
  H      -8.876101     -5.959191      4.724939
  H      -7.350395     -6.448444      2.452950
  H      -9.659356     -6.053999      2.503112
  H      -9.438987     -4.397092      3.096732
  H      -9.153001     -5.378780      0.203237
  H     -10.115965     -4.006729      0.787771
  H      -8.056314     -2.768995      1.386432
  H      -7.681940     -3.429285     -0.217277
  H      -5.993099     -3.994199      1.861500
  H      -6.428768     -5.268644      0.725045
  H      -6.406081     -3.281322      5.099456
  H      -7.016787     -2.915516      3.468609
  H      -2.890884    -11.157337      8.470440
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  H      -1.272054    -10.751262      7.863718
  H      -3.045681     -8.892215      9.574859
  H      -1.430093     -8.487232      8.988610
  H      -2.201210     -8.726124      6.622289
  H      -3.823508     -9.158596      7.176271
  H      -4.609842     -7.475748      9.080167
  H      -5.428732     -7.090527      7.551852
  H      -3.950994     -5.212970      9.462303
  H      -5.591789     -5.087487      8.837023
  H      -4.739956     -4.663371      6.561074
  H      -4.139898     -3.445098      7.724510
  H      -1.951687     -2.808304      6.873779
  H      -1.909812     -4.200455      9.579430
  H      -2.514693     -2.603306      9.149040
  H      -0.374728     -1.730970      9.738206
  H       0.192425     -3.374154     10.037314
  H       1.565496     -2.859275      8.128476
  H       0.329147     -1.800110      7.427984
  H       0.200833     -4.858288      7.592618
  H       0.113439     -3.868577      6.117190
  H      -2.008326     -6.040009      8.659326
  H      -1.346123     -6.625866      7.154231
  N      -4.328456     -2.327636      5.209860
  H      -5.104360     -1.776322      4.833461
  H      -3.511474     -1.708203      5.227532
  H      -4.561158     -2.524669      6.188185
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661804-73Z4/orca E -6292.359858605603
  N      -3.177410     -3.495981      2.401705
  C      -3.103025     -4.500153      1.325951
  C      -2.431782     -5.744250      1.867215
  N      -3.114110     -6.150953      3.126821
  C      -4.292121     -7.016624      2.867512
  C      -5.281778     -6.805138      3.995090
  N      -5.570474     -5.362141      4.124567
  Mo     -3.884433     -4.281310      4.111982
  N      -2.563492     -4.871329      5.478967
  C      -1.492069     -5.651223      4.840960
  C      -2.151978     -6.782919      4.071351
  H      -0.764267     -6.050918      5.556534
  H      -0.914131     -5.017895      4.148852
  H      -2.715800     -7.408517      4.775224
  H      -1.436970     -7.410651      3.513254
  H      -6.189274     -7.386049      3.778195
  H      -4.872758     -7.196961      4.944733
  H      -4.744432     -6.691904      1.920666
  H      -3.976844     -8.069337      2.767124
  H      -2.545952     -4.137950      0.456850
  H      -4.109492     -4.742451      0.942200
  H      -1.386405     -5.513130      2.111830
  H      -2.445208     -6.580956      1.148273
  C      -0.852539     -1.128233     -3.497552
  C      -1.483923     -0.891778     -2.127103
  C      -2.304969     -2.108413     -1.672515
  N      -2.967754     -2.028363     -0.372274
  C      -4.048093     -1.055056     -0.303529
  C      -4.808086     -1.236111      1.002894
  C      -3.859298     -1.100238      2.191027
  C      -2.682235     -2.102927      2.133334
  C      -1.607283     -1.777500      3.221691
  C      -1.204481     -0.285460      3.377606
  C       0.292829     -0.302015      3.712209
  C       0.814970     -1.460468      2.856910
  C      -0.255532     -2.540595      3.061949
  C      -2.036082     -1.916523      0.740060
  C     -10.623808     -0.021061      4.837895
  C     -10.284719     -1.482738      5.123010
  C      -8.836256     -1.807329      4.765845
  N      -8.502761     -3.220311      4.892672
  C      -8.628755     -3.716565      6.268421
  C      -7.889529     -5.052583      6.433963
  C      -7.840000     -5.811480      5.111425
  C      -7.026450     -5.031723      4.039221
  C      -7.546255     -5.389314      2.610377
  C      -9.065525     -5.139682      2.377323
  C      -9.174388     -4.582447      0.951065
  C      -7.906480     -3.734678      0.811823
  C      -6.832819     -4.609794      1.473158
  C      -7.187809     -3.531429      4.355252
  C      -2.031222    -10.574639      8.619569
  C      -2.360151     -9.086755      8.720014
  C      -2.966641     -8.551766      7.414317
  N      -3.353298     -7.144711      7.386503
  C      -4.545742     -6.840724      8.188619
  C      -4.558565     -5.364000      8.580604
  C      -4.059506     -4.496614      7.427962
  C      -2.602892     -4.825404      6.973940
  C      -1.638257     -3.711670      7.463583
  C      -1.688616     -3.344007      8.970618
  C      -0.300082     -2.731919      9.304349
  C       0.493613     -2.750737      7.983173
  C      -0.136845     -3.900339      7.193120
  C      -2.261284     -6.204648      7.591651
  H      -0.265729     -0.259990     -3.828040
  H      -1.622519     -1.321211     -4.260322
  H      -0.179295     -1.999327     -3.479128
  H      -2.131024     -0.000610     -2.164821
  H      -0.695308     -0.677600     -1.387638
  H      -3.083528     -2.316168     -2.426463
  H      -1.643246     -2.994058     -1.651401
  H      -3.676925     -0.005671     -0.363950
  H      -4.710849     -1.215311     -1.167990
  H      -5.609791     -0.485214      1.075038
  H      -5.283463     -2.228207      1.010894
  H      -3.452916     -0.076123      2.202169
  H      -4.414251     -1.228528      3.126191
  H      -2.039855     -2.118654      4.173166
  H      -1.348577      0.254143      2.428976
  H      -1.810926      0.235446      4.132570
  H       0.787036      0.657642      3.506453
  H       0.444829     -0.532467      4.780547
  H       0.850063     -1.151439      1.799194
  H       1.822398     -1.797175      3.138339
  H      -0.036595     -3.082716      3.993518
  H      -0.277017     -3.290964      2.260773
  H      -1.229221     -2.647341      0.580314
  H      -1.540774     -0.922775      0.763306
  H      -9.975685      0.658004      5.412844
  H     -10.494204      0.216937      3.771073
  H     -11.664399      0.205719      5.107086
  H     -10.468702     -1.701341      6.186272
  H     -10.945278     -2.148328      4.543749
  H      -8.158233     -1.177125      5.394330
  H      -8.656205     -1.517199      3.716836
  H      -9.697272     -3.840268      6.498578
  H      -8.226503     -2.968749      6.991101
  H      -6.862038     -4.877432      6.786040
  H      -8.383283     -5.654074      7.210463
  H      -7.413724     -6.811583      5.263036
  H      -8.863938     -5.962341      4.741257
  H      -7.355747     -6.465140      2.475639
  H      -9.660517     -6.052240      2.519327
  H      -9.426948     -4.391922      3.097922
  H      -9.152655     -5.401266      0.212686
  H     -10.101572     -4.015033      0.786408
  H      -8.029060     -2.791545      1.371374
  H      -7.663169     -3.469072     -0.226769
  H      -5.975780     -4.033544      1.851663
  H      -6.428890     -5.314551      0.730168
  H      -6.402799     -3.273394      5.092341
  H      -7.011806     -2.920091      3.458162
  H      -2.936317    -11.168956      8.421100
  H      -1.581482    -10.952078      9.548302
  H      -1.320536    -10.769835      7.801482
  H      -3.058742     -8.917031      9.555195
  H      -1.445421     -8.519217      8.958229
  H      -2.242918     -8.723084      6.596281
  H      -3.864442     -9.143475      7.162298
  H      -4.601941     -7.460299      9.104884
  H      -5.441361     -7.079846      7.585722
  H      -3.936071     -5.200756      9.472362
  H      -5.580672     -5.067418      8.858236
  H      -4.735857     -4.662794      6.571741
  H      -4.131034     -3.438594      7.726935
  H      -1.942899     -2.809399      6.899774
  H      -1.863569     -4.234383      9.590794
  H      -2.510448     -2.646907      9.185673
  H      -0.379225     -1.721429      9.727309
  H       0.211127     -3.350349     10.056221
  H       1.575252     -2.867908      8.135605
  H       0.342573     -1.808438      7.430371
  H       0.210025     -4.865960      7.599360
  H       0.117475     -3.874221      6.125029
  H      -2.005432     -6.054286      8.659770
  H      -1.358585     -6.639264      7.146945
  N      -4.324607     -2.324001      5.220358
  H      -5.097132     -1.768012      4.843819
  H      -3.505345     -1.707659      5.243236
  H      -4.560948     -2.524498      6.197143
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661804-73Z4/orca E -6292.359873177084
  N      -3.176859     -3.493985      2.399984
  C      -3.102651     -4.498715      1.324967
  C      -2.430741     -5.742008      1.867242
  N      -3.113279     -6.147872      3.126847
  C      -4.290614     -7.014318      2.867316
  C      -5.281670     -6.802114      3.993567
  N      -5.570167     -5.359057      4.122315
  Mo     -3.884796     -4.277830      4.110626
  N      -2.565315     -4.867003      5.479509
  C      -1.492718     -5.645488      4.841671
  C      -2.151227     -6.778251      4.072476
  H      -0.763903     -6.043205      5.557289
  H      -0.916123     -5.011407      4.149142
  H      -2.714935     -7.403321      4.776732
  H      -1.435428     -7.406112      3.515526
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  H      -4.873905     -7.193714      4.943757
  H      -4.742286     -6.690837      1.919712
  H      -3.974909     -8.067034      2.768287
  H      -2.545916     -4.137034      0.455381
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  H      -1.385597     -5.509897      2.111904
  H      -2.443341     -6.579276      1.148933
  C      -0.854575     -1.144316     -3.505209
  C      -1.484268     -0.903278     -2.134781
  C      -2.305350     -2.118134     -1.675443
  N      -2.966630     -2.033848     -0.374650
  C      -4.046209     -1.059478     -0.307416
  C      -4.804558     -1.235731      1.000790
  C      -3.853939     -1.097289      2.187028
  C      -2.678874     -2.102287      2.130349
  C      -1.602145     -1.777379      3.217168
  C      -1.195490     -0.285947      3.368943
  C       0.302099     -0.305370      3.702261
  C       0.820622     -1.467176      2.849337
  C      -0.252425     -2.544170      3.057811
  C      -2.033754     -1.919133      0.736392
  C     -10.619599     -0.019275      4.865903
  C     -10.280311     -1.482328      5.143623
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  C      -7.839791     -5.812700      5.105341
  C      -7.025842     -5.028946      4.036146
  C      -7.542031     -5.383189      2.604863
  C      -9.061389     -5.137503      2.367873
  C      -9.167555     -4.573969      0.943900
  C      -7.901354     -3.722542      0.812053
  C      -6.827454     -4.598446      1.471930
  C      -7.186911     -3.529501      4.356983
  C      -2.023469    -10.575722      8.614613
  C      -2.355761     -9.088603      8.715829
  C      -2.967436     -8.555568      7.411808
  N      -3.356886     -7.149257      7.384447
  C      -4.547939     -6.847534      8.189931
  C      -4.564356     -5.370185      8.579650
  C      -4.068206     -4.503955      7.424818
  C      -2.609332     -4.827295      6.974480
  C      -1.651774     -3.711070      7.472592
  C      -1.701821     -3.357739      8.982066
  C      -0.326204     -2.714504      9.311655
  C       0.470914     -2.731114      7.991708
  C      -0.149235     -3.885368      7.199960
  C      -2.265633     -6.207839      7.589139
  H      -0.267815     -0.277343     -3.839074
  H      -1.625519     -1.339391     -4.266451
  H      -0.181650     -2.015596     -3.484781
  H      -2.131007     -0.011962     -2.174565
  H      -0.694686     -0.687176     -1.396935
  H      -3.084936     -2.327779     -2.427779
  H      -1.644061     -3.004014     -1.652467
  H      -3.674185     -0.010654     -0.371789
  H      -4.710442     -1.221901     -1.170337
  H      -5.605358     -0.483811      1.071912
  H      -5.280740     -2.227360      1.012421
  H      -3.446151     -0.073719      2.194287
  H      -4.407617     -1.222201      3.123244
  H      -2.034957     -2.115169      4.169955
  H      -1.339104      0.251522      2.419042
  H      -1.799986      0.238337      4.123113
  H       0.798473      0.652566      3.493742
  H       0.454610     -0.533590      4.770945
  H       0.855650     -1.160810      1.790872
  H       1.827407     -1.805736      3.130819
  H      -0.033852     -3.084830      3.990291
  H      -0.276514     -3.296288      2.258343
  H      -1.227082     -2.650410      0.577831
  H      -1.538650     -0.925201      0.756753
  H      -9.969605      0.656963      5.442031
  H     -10.492825      0.223307      3.799782
  H     -11.659352      0.206680      5.138932
  H     -10.460976     -1.705461      6.206494
  H     -10.943040     -2.145108      4.563625
  H      -8.152913     -1.179111      5.409920
  H      -8.656167     -1.510763      3.732318
  H      -9.692185     -3.846384      6.505045
  H      -8.219654     -2.978787      6.999144
  H      -6.858123     -4.888409      6.783148
  H      -8.379973     -5.664940      7.205618
  H      -7.414932     -6.814121      5.251835
  H      -8.864482     -5.959963      4.735802
  H      -7.348132     -6.458100      2.467271
  H      -9.653794     -6.052745      2.503505
  H      -9.427760     -4.394411      3.090647
  H      -9.141752     -5.389298      0.201791
  H     -10.095622     -4.008003      0.779340
  H      -8.027635     -2.782461      1.375940
  H      -7.656028     -3.451354     -0.224660
  H      -5.971717     -4.022444      1.853974
  H      -6.421571     -5.299963      0.726958
  H      -6.399648     -3.273229      5.092350
  H      -7.013647     -2.915628      3.461009
  H      -2.927755    -11.172313      8.419465
  H      -1.569536    -10.951754      9.541865
  H      -1.315175    -10.769314      7.794087
  H      -3.052239     -8.920425      9.553065
  H      -1.441782     -8.518731      8.951094
  H      -2.245807     -8.725405      6.591695
  H      -3.864771     -9.149235      7.162757
  H      -4.599228     -7.465850      9.107332
  H      -5.444757     -7.090581      7.590622
  H      -3.941570     -5.203733      9.470576
  H      -5.587024     -5.075785      8.857478
  H      -4.742092     -4.676225      6.567901
  H      -4.145354     -3.445245      7.720091
  H      -1.963995     -2.805589      6.917868
  H      -1.848560     -4.258948      9.593877
  H      -2.539759     -2.684562      9.210525
  H      -0.427121     -1.700426      9.721186
  H       0.194952     -3.312492     10.072971
  H       1.552864     -2.841023      8.147100
  H       0.315425     -1.790554      7.437455
  H       0.206481     -4.849009      7.603253
  H       0.103989     -3.853454      6.131931
  H      -2.008241     -6.059295      8.656990
  H      -1.363193     -6.640771      7.142228
  N      -4.325132     -2.321517      5.219608
  H      -5.095730     -1.763305      4.842521
  H      -3.504507     -1.707058      5.245047
  H      -4.563649     -2.523155      6.195618
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661804-73Z4/orca E -6292.359886768325
  N      -3.177112     -3.495126      2.400372
  C      -3.103505     -4.499404      1.324863
  C      -2.431737     -5.742990      1.866546
  N      -3.114254     -6.148851      3.126191
  C      -4.291613     -7.015220      2.866688
  C      -5.282783     -6.803647      3.993013
  N      -5.570926     -5.360524      4.122888
  Mo     -3.885740     -4.279105      4.110733
  N      -2.565621     -4.868123      5.479030
  C      -1.493312     -5.646728      4.840767
  C      -2.151999     -6.779260      4.071697
  H      -0.764411     -6.044366      5.556445
  H      -0.916919     -5.012608      4.148138
  H      -2.715639     -7.404627      4.775644
  H      -1.436213     -7.406965      3.514548
  H      -6.190077     -7.383958      3.773944
  H      -4.875779     -7.196250      4.943080
  H      -4.743596     -6.691248      1.919377
  H      -3.975976     -8.067897      2.766987
  H      -2.547181     -4.137315      0.455197
  H      -4.110280     -4.742194      0.941987
  H      -1.386538     -5.511097      2.111176
  H      -2.444573     -6.580255      1.148251
  C      -0.852023     -1.142826     -3.503044
  C      -1.482652     -0.902328     -2.132973
  C      -2.303557     -2.117573     -1.674419
  N      -2.965602     -2.033984     -0.373933
  C      -4.045044     -1.059353     -0.306691
  C      -4.804157     -1.236476      1.001037
  C      -3.854224     -1.098371      2.187779
  C      -2.679109     -2.103257      2.131295
  C      -1.602936     -1.778769      3.218895
  C      -1.195952     -0.287405      3.371001
  C       0.301640     -0.307082      3.704420
  C       0.820066     -1.469230      2.851914
  C      -0.253296     -2.545911      3.060371
  C      -2.033282     -1.919701      0.737718
  C     -10.619096     -0.018947      4.863680
  C     -10.281727     -1.482720      5.139816
  C      -8.834054     -1.807071      4.779449
  N      -8.502291     -3.221178      4.898424
  C      -8.629478     -3.724871      6.271502
  C      -7.892269     -5.062670      6.430750
  C      -7.842216     -5.814637      5.104518
  C      -7.026803     -5.030130      4.036879
  C      -7.543304     -5.381903      2.605308
  C      -9.062437     -5.134142      2.369438
  C      -9.168735     -4.567770      0.946674
  C      -7.901582     -3.717712      0.815864
  C      -6.828358     -4.596313      1.473243
  C      -7.187551     -3.531084      4.359022
  C      -2.020297    -10.576533      8.613708
  C      -2.354054     -9.089772      8.715696
  C      -2.966725     -8.556886      7.412169
  N      -3.355807     -7.150521      7.384728
  C      -4.545934     -6.848027      8.191472
  C      -4.561596     -5.370540      8.581202
  C      -4.066157     -4.504126      7.426174
  C      -2.608137     -4.828289      6.973992
  C      -1.649189     -3.712382      7.470457
  C      -1.699830     -3.354727      8.978132
  C      -0.330149     -2.695935      9.302012
  C       0.473787     -2.731113      7.985779
  C      -0.146512     -3.890720      7.201760
  C      -2.263878     -6.209393      7.587540
  H      -0.265468     -0.275535     -3.836450
  H      -1.622391     -1.338171     -4.264806
  H      -0.178662     -2.013772     -3.482401
  H      -2.129702     -0.011244     -2.172959
  H      -0.693637     -0.686000     -1.394579
  H      -3.082676     -2.327291     -2.427224
  H      -1.642066     -3.003286     -1.651345
  H      -3.672530     -0.010661     -0.370135
  H      -4.708833     -1.220924     -1.170112
  H      -5.605177     -0.484811      1.072360
  H      -5.280143     -2.228163      1.011499
  H      -3.446803     -0.074669      2.195400
  H      -4.408202     -1.223930      3.123710
  H      -2.036264     -2.116567      4.171522
  H      -1.339670      0.250402      2.421328
  H      -1.800349      0.236775      4.125320
  H       0.798216      0.650706      3.495695
  H       0.453973     -0.535020      4.773197
  H       0.855600     -1.163176      1.793385
  H       1.826680     -1.807961      3.133818
  H      -0.035217     -3.086206      3.993171
  H      -0.277277     -3.298407      2.261247
  H      -1.226527     -2.650933      0.579396
  H      -1.538319     -0.925743      0.758418
  H      -9.970221      0.655806      5.442802
  H     -10.489138      0.225500      3.798353
  H     -11.659436      0.207373      5.134161
  H     -10.464932     -1.707355      6.201930
  H     -10.943763     -2.144095      4.557421
  H      -8.154727     -1.181250      5.410899
  H      -8.654584     -1.511141      3.731932
  H      -9.698265     -3.848667      6.500367
  H      -8.226925     -2.981516      6.998560
  H      -6.865164     -4.891038      6.785470
  H      -8.388100     -5.667694      7.203166
  H      -7.417417     -6.815937      5.251546
  H      -8.866079     -5.962476      4.732784
  H      -7.350761     -6.456865      2.466190
  H      -9.655855     -6.048939      2.503802
  H      -9.427883     -4.392165      3.093955
  H      -9.144419     -5.381678      0.202957
  H     -10.096170     -4.000318      0.783735
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  H      -7.656406     -3.444328     -0.220329
  H      -5.971393     -4.022155      1.855429
  H      -6.423860     -5.297074      0.726803
  H      -6.402526     -3.276534      5.097380
  H      -7.010997     -2.916261      3.464300
  H      -2.924025    -11.174050      8.418857
  H      -1.565460    -10.952456      9.540572
  H      -1.312161    -10.769148      7.792801
  H      -3.050320     -8.922745      9.553340
  H      -1.440578     -8.519105      8.950959
  H      -2.245705     -8.726775      6.591546
  H      -3.864357     -9.150434      7.163878
  H      -4.596266     -7.466076      9.109122
  H      -5.443253     -7.091163      7.593101
  H      -3.937989     -5.204622      9.471655
  H      -5.583856     -5.075806      8.860178
  H      -4.741143     -4.675119      6.569936
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  H      -1.958341     -2.807616      6.912722
  H      -1.834568     -4.256599      9.591739
  H      -2.544646     -2.690684      9.207847
  H      -0.440865     -1.674346      9.689824
  H       0.190899     -3.273896     10.078595
  H       1.554404     -2.844036      8.148028
  H       0.325543     -1.795774      7.420944
  H       0.206424     -4.852132      7.612720
  H       0.109094     -3.866745      6.134116
  H      -2.004425     -6.061316      8.654848
  H      -1.362436     -6.642379      7.138610
  N      -4.325342     -2.322974      5.219812
  H      -5.095361     -1.763765      4.842973
  H      -3.504086     -1.709359      5.245389
  H      -4.564150     -2.524602      6.195741
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661804-73Z4/orca E -6292.359896834411
  N      -3.176878     -3.498134      2.398237
  C      -3.104041     -4.502225      1.322553
  C      -2.432637     -5.746142      1.864010
  N      -3.115428     -6.151331      3.123852
  C      -4.292463     -7.018014      2.864344
  C      -5.284250     -6.807125      3.990342
  N      -5.571950     -5.363938      4.121092
  Mo     -3.887445     -4.281714      4.108347
  N      -2.567153     -4.869385      5.476460
  C      -1.494810     -5.648285      4.838429
  C      -2.153162     -6.781159      4.069926
  H      -0.766050     -6.045605      5.554457
  H      -0.918528     -5.014606      4.145326
  H      -2.716618     -7.407342      4.773343
  H      -1.436645     -7.408391      3.513128
  H      -6.191299     -7.386967      3.769097
  H      -4.878734     -7.200955      4.940571
  H      -4.744847     -6.693412      1.917428
  H      -3.976701     -8.070577      2.763873
  H      -2.548660     -4.139709      0.452464
  H      -4.111077     -4.744668      0.940003
  H      -1.387377     -5.514480      2.108612
  H      -2.445766     -6.583849      1.146260
  C      -0.835144     -1.139504     -3.498502
  C      -1.470710     -0.900442     -2.130469
  C      -2.291912     -2.116791     -1.675498
  N      -2.958140     -2.035125     -0.376971
  C      -4.037307     -1.059926     -0.311486
  C      -4.800571     -1.239584      0.993546
  C      -3.854415     -1.101796      2.183352
  C      -2.678673     -2.106297      2.129707
  C      -1.605014     -1.781465      3.220003
  C      -1.199704     -0.289726      3.373169
  C       0.297568     -0.307800      3.708301
  C       0.818303     -1.469689      2.856821
  C      -0.254224     -2.547309      3.064396
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  C     -10.282201     -1.488424      5.151610
  C      -8.834940     -1.812579      4.789516
  N      -8.503413     -3.227095      4.905128
  C      -8.628300     -3.733459      6.277235
  C      -7.892975     -5.073058      6.432054
  C      -7.843234     -5.820853      5.103490
  C      -7.028134     -5.033530      4.037668
  C      -7.546402     -5.380281      2.605664
  C      -9.065518     -5.131062      2.372105
  C      -9.173202     -4.564744      0.949559
  C      -7.906667     -3.713902      0.818374
  C      -6.832297     -4.591758      1.475005
  C      -7.188658     -3.535505      4.364386
  C      -2.025967    -10.574981      8.606942
  C      -2.358120     -9.088027      8.712119
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  N      -3.359446     -7.145304      7.386159
  C      -4.547075     -6.841353      8.195875
  C      -4.560764     -5.362767      8.581827
  C      -4.066110     -4.499765      7.423938
  C      -2.608525     -4.825769      6.971201
  C      -1.647980     -3.709525      7.463920
  C      -1.699624     -3.346107      8.969246
  C      -0.336462     -2.671756      9.287695
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  C      -0.145198     -3.894675      7.200330
  C      -2.265853     -6.206040      7.587773
  H      -0.248709     -0.271244     -3.829641
  H      -1.602678     -1.335675     -4.262936
  H      -0.160577     -2.009492     -3.476008
  H      -2.118578     -0.010015     -2.172203
  H      -0.684476     -0.683574     -1.389234
  H      -3.068544     -2.326602     -2.430884
  H      -1.629817     -3.002009     -1.651059
  H      -3.663590     -0.011484     -0.371571
  H      -4.698419     -1.219266     -1.177372
  H      -5.602641     -0.488920      1.063669
  H      -5.275422     -2.231849      1.000543
  H      -3.448245     -0.077643      2.192617
  H      -4.411016     -1.229151      3.117396
  H      -2.039604     -2.120347      4.171700
  H      -1.343337      0.248248      2.423600
  H      -1.805438      0.233556      4.127093
  H       0.793406      0.650454      3.499886
  H       0.448829     -0.535268      4.777376
  H       0.855222     -1.164074      1.798212
  H       1.824847     -1.807291      3.140408
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  H      -0.276145     -3.300948      2.266268
  H      -1.222419     -2.654121      0.581232
  H      -1.533735     -0.928686      0.760171
  H      -9.969740      0.648623      5.463685
  H     -10.487684      0.225648      3.817059
  H     -11.658979      0.202416      5.151912
  H     -10.465054     -1.716876      6.212982
  H     -10.945044     -2.147273      4.567250
  H      -8.154961     -1.188448      5.421965
  H      -8.655901     -1.514495      3.742550
  H      -9.696689     -3.855616      6.508624
  H      -8.222277     -2.992645      7.005064
  H      -6.865905     -4.904248      6.788178
  H      -8.390112     -5.680305      7.201909
  H      -7.419375     -6.822998      5.247265
  H      -8.867231     -5.966927      4.731384
  H      -7.355159     -6.455003      2.462474
  H      -9.659726     -6.045155      2.507996
  H      -9.429601     -4.388890      3.097219
  H      -9.148826     -5.378573      0.205736
  H     -10.101051     -3.997786      0.787213
  H      -8.031742     -2.775116      1.384805
  H      -7.662037     -3.439508     -0.217710
  H      -5.976494     -4.016382      1.858037
  H      -6.425469     -5.290490      0.727919
  H      -6.404231     -3.283213      5.104248
  H      -7.012280     -2.918400      3.471178
  H      -2.930564    -11.171464      8.412937
  H      -1.569602    -10.952861      9.532293
  H      -1.319477    -10.766849      7.784415
  H      -3.052519     -8.921853      9.551493
  H      -1.443542     -8.518790      8.946672
  H      -2.253568     -8.721691      6.588332
  H      -3.871740     -9.144116      7.163409
  H      -4.594230     -7.456780      9.115521
  H      -5.445914     -7.086090      7.600525
  H      -3.935670     -5.195675      9.471111
  H      -5.582210     -5.066205      8.861886
  H      -4.741902     -4.672493      6.568687
  H      -4.141606     -3.440522      7.717826
  H      -1.953385     -2.806323      6.901468
  H      -1.823416     -4.248616      9.584396
  H      -2.550932     -2.690722      9.199746
  H      -0.457975     -1.640785      9.646565
  H       0.181480     -3.224167     10.084571
  H       1.556291     -2.853345      8.150480
  H       0.343793     -1.801972      7.401128
  H       0.201715     -4.855267      7.618146
  H       0.114038     -3.878133      6.133370
  H      -2.006802     -6.055990      8.654869
  H      -1.365058     -6.641341      7.139930
  N      -4.327650     -2.323296      5.213638
  H      -5.102079     -1.768336      4.839509
  H      -3.508401     -1.706746      5.231346
  H      -4.559752     -2.522012      6.191787
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661804-73Z4/orca E -6292.359900216322
  N      -3.176594     -3.498558      2.399606
  C      -3.104514     -4.501786      1.323009
  C      -2.433982     -5.746594      1.863442
  N      -3.117689     -6.152294      3.122626
  C      -4.295137     -7.017995      2.861905
  C      -5.286891     -6.808082      3.988160
  N      -5.573750     -5.364946      4.120874
  Mo     -3.888960     -4.283158      4.108593
  N      -2.568714     -4.871976      5.475957
  C      -1.497197     -5.652498      4.838573
  C      -2.156559     -6.783778      4.068745
  H      -0.770234     -6.051792      5.555345
  H      -0.918902     -5.019521      4.146531
  H      -2.721032     -7.410300      4.770998
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  H      -6.194301     -7.387112      3.765981
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  H      -4.747568     -6.691623      1.915607
  H      -3.979906     -8.070531      2.759777
  H      -2.549277     -4.138640      0.453098
  H      -4.111719     -4.743380      0.940359
  H      -1.388673     -5.515830      2.108681
  H      -2.447358     -6.583785      1.145148
  C      -0.836076     -1.138071     -3.496289
  C      -1.471365     -0.899191     -2.128125
  C      -2.292809     -2.115427     -1.673392
  N      -2.958464     -2.034203     -0.374548
  C      -4.036835     -1.058161     -0.308061
  C      -4.799693     -1.237881      0.997213
  C      -3.852701     -1.101440      2.186564
  C      -2.677745     -2.106871      2.131862
  C      -1.603336     -1.783823      3.221786
  C      -1.196342     -0.292616      3.375815
  C       0.301317     -0.312420      3.709077
  C       0.819876     -1.474218      2.856192
  C      -0.253415     -2.550886      3.064374
  C      -2.028625     -1.922752      0.739862
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  N      -8.503544     -3.225971      4.904589
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  C      -7.189207     -3.535423      4.363095
  C      -2.018189    -10.575369      8.607777
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  C      -2.968328     -8.554145      7.411715
  N      -3.357026     -7.147829      7.386900
  C      -4.545381     -6.845307      8.195801
  C      -4.561758     -5.366468      8.581116
  C      -4.067874     -4.502803      7.423457
  C      -2.609940     -4.827096      6.970679
  C      -1.650935     -3.709145      7.462373
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  C      -0.346013     -2.653833      9.279528
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  C      -2.264962     -6.206736      7.587746
  H      -0.249614     -0.269845     -3.827416
  H      -1.603745     -1.334026     -4.260622
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  H      -0.684994     -0.682657     -1.386956
  H      -3.069839     -2.324601     -2.428540
  H      -1.631108     -3.000942     -1.649627
  H      -3.662237     -0.010026     -0.367713
  H      -4.698366     -1.216504     -1.173790
  H      -5.600996     -0.486485      1.068255
  H      -5.275741     -2.229589      1.003804
  H      -3.445764     -0.077620      2.195656
  H      -4.408799     -1.228460      3.120936
  H      -2.037446     -2.123265      4.173480
  H      -1.340833      0.246490      2.427042
  H      -1.800523      0.230541      4.131072
  H       0.797865      0.645468      3.500757
  H       0.453579     -0.540814      4.777786
  H       0.855870     -1.167992      1.797744
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  H      -0.035982     -3.090362      3.997788
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  H      -1.222734     -2.655096      0.582384
  H      -1.532576     -0.929419      0.762345
  H      -9.964384      0.651412      5.465597
  H     -10.484156      0.230048      3.819197
  H     -11.654386      0.207600      5.154915
  H     -10.461999     -1.713520      6.214297
  H     -10.944151     -2.142860      4.568984
  H      -8.152065     -1.187904      5.421393
  H      -8.654742     -1.512982      3.742341
  H      -9.695722     -3.852584      6.509674
  H      -8.219498     -2.991614      7.004090
  H      -6.866463     -4.905080      6.787248
  H      -8.391501     -5.679324      7.201082
  H      -7.422195     -6.822894      5.246134
  H      -8.869343     -5.965479      4.730740
  H      -7.356575     -6.455960      2.462527
  H      -9.660953     -6.044698      2.506207
  H      -9.430371     -4.388783      3.095466
  H      -9.148823     -5.378685      0.204132
  H     -10.099997     -3.997007      0.785005
  H      -8.029778     -2.776121      1.383300
  H      -7.659946     -3.440787     -0.218920
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  H      -1.308728    -10.764153      7.787123
  H      -3.051730     -8.926559      9.551969
  H      -1.442718     -8.517810      8.951060
  H      -2.247426     -8.722163      6.590587
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  H      -4.591802     -7.460166      9.115875
  H      -5.443542     -7.091971      7.600246
  H      -3.937603     -5.198172      9.470829
  H      -5.583807     -5.071382      8.860494
  H      -4.743592     -4.675577      6.568150
  H      -4.144500     -3.443828      7.717970
  H      -1.957270     -2.806716      6.899186
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  H      -2.560362     -2.700181      9.201163
  H      -0.478906     -1.618121      9.620291
  H       0.173971     -3.187157     10.087863
  H       1.550893     -2.847521      8.150186
  H       0.342938     -1.799588      7.389107
  H       0.199773     -4.851453      7.622265
  H       0.112300     -3.880553      6.133457
  H      -2.005800     -6.055808      8.654697
  H      -1.363492     -6.640627      7.139871
  N      -4.328869     -2.325049      5.214360
  H      -5.102620     -1.769392      4.839846
  H      -3.509204     -1.709125      5.233025
  H      -4.562244     -2.523745      6.192211
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661804-73Z4/orca E -6292.359902240689
  N      -3.176799     -3.498339      2.400079
  C      -3.105277     -4.501695      1.323494
  C      -2.434648     -5.746636      1.863637
  N      -3.117819     -6.152368      3.123052
  C      -4.295126     -7.018432      2.862929
  C      -5.286482     -6.808095      3.989589
  N      -5.573740     -5.365000      4.121806
  Mo     -3.888846     -4.283222      4.109147
  N      -2.567989     -4.872120      5.475804
  C      -1.496456     -5.652163      4.838165
  C      -2.156102     -6.783613      4.068575
  H      -0.769146     -6.051601      5.554486
  H      -0.918551     -5.019128      4.145860
  H      -2.719924     -7.410261      4.771231
  H      -1.440008     -7.411171      3.511543
  H      -6.193922     -7.387553      3.768723
  H      -4.880616     -7.202735      4.939340
  H      -4.748124     -6.692564      1.916730
  H      -3.979594     -8.070885      2.761141
  H      -2.550615     -4.138715      0.453206
  H      -4.112666     -4.743542      0.941457
  H      -1.389176     -5.515992      2.108284
  H      -2.448433     -6.583719      1.145238
  C      -0.834286     -1.137908     -3.495224
  C      -1.470128     -0.898956     -2.127302
  C      -2.291712     -2.115220     -1.672852
  N      -2.957630     -2.034107     -0.374135
  C      -4.036136     -1.058251     -0.307958
  C      -4.798988     -1.237460      0.997365
  C      -3.851897     -1.100852      2.186693
  C      -2.677381     -2.106926      2.132294
  C      -1.603270     -1.783998      3.222498
  C      -1.196510     -0.292805      3.377088
  C       0.301053     -0.312492      3.710695
  C       0.819984     -1.473817      2.857385
  C      -0.253140     -2.550744      3.064946
  C      -2.027939     -1.922753      0.740432
  C     -10.615617     -0.020005      4.880639
  C     -10.280425     -1.485185      5.151660
  C      -8.833884     -1.811109      4.788365
  N      -8.503849     -3.225933      4.904283
  C      -8.627263     -3.731099      6.276936
  C      -7.893884     -5.071786      6.431653
  C      -7.845398     -5.820014      5.103256
  C      -7.029544     -5.033866      4.037325
  C      -7.546993     -5.381767      2.605422
  C      -9.066200     -5.132870      2.371376
  C      -9.173599     -4.566533      0.948857
  C      -7.907106     -3.715716      0.817726
  C      -6.832825     -4.593477      1.474668
  C      -7.189413     -3.535365      4.362811
  C      -2.020711    -10.577350      8.602963
  C      -2.355997     -9.091305      8.711148
  C      -2.971719     -8.554186      7.410710
  N      -3.358840     -7.147413      7.387935
  C      -4.544753     -6.844253      8.199804
  C      -4.560333     -5.364717      8.582799
  C      -4.067459     -4.503102      7.423219
  C      -2.609458     -4.827593      6.970519
  C      -1.650650     -3.709849      7.462771
  C      -1.698602     -3.348765      8.968275
  C      -0.346731     -2.648402      9.276207
  C       0.473958     -2.724069      7.969545
  C      -0.147783     -3.892110      7.198433
  C      -2.265460     -6.207614      7.587572
  H      -0.247852     -0.269610     -3.826201
  H      -1.601674     -1.334033     -4.259791
  H      -0.159731     -2.007873     -3.472681
  H      -2.117795     -0.008406     -2.169079
  H      -0.684031     -0.682413     -1.385856
  H      -3.068602     -2.324246     -2.428182
  H      -1.630009     -3.000737     -1.649044
  H      -3.661844     -0.010026     -0.367943
  H      -4.697602     -1.217118     -1.173641
  H      -5.600136     -0.485868      1.068052
  H      -5.275134     -2.229096      1.004672
  H      -3.444436     -0.077254      2.195243
  H      -4.408145     -1.226959      3.121110
  H      -2.037608     -2.123994      4.173874
  H      -1.340743      0.246520      2.428406
  H      -1.800896      0.230082      4.132368
  H       0.797534      0.645556      3.502959
  H       0.453108     -0.541426      4.779306
  H       0.856022     -1.167151      1.799066
  H       1.826560     -1.812440      3.139609
  H      -0.035715     -3.090530      3.998203
  H      -0.276463     -3.303718      2.266239
  H      -1.222134     -2.655176      0.582912
  H      -1.531853     -0.929471      0.763197
  H      -9.965369      0.651645      5.461822
  H     -10.486004      0.228318      3.816162
  H     -11.655427      0.206996      5.152613
  H     -10.462247     -1.712530      6.213448
  H     -10.944584     -2.143891      4.568672
  H      -8.152713     -1.187607      5.420224
  H      -8.655133     -1.513412      3.741264
  H      -9.695417     -3.851272      6.510326
  H      -8.218618     -2.990405      7.003443
  H      -6.866518     -4.904453      6.787517
  H      -8.391708     -5.678224      7.201709
  H      -7.422177     -6.822426      5.247276
  H      -8.869555     -5.965441      4.731499
  H      -7.355249     -6.456458      2.462886
  H      -9.660190     -6.047168      2.506928
  H      -9.430921     -4.391133      3.096556
  H      -9.149117     -5.380393      0.205105
  H     -10.101434     -3.999609      0.786338
  H      -8.032162     -2.776937      1.384127
  H      -7.662393     -3.441454     -0.218341
  H      -5.977080     -4.017976      1.857623
  H      -6.426020     -5.292403      0.727742
  H      -6.404683     -3.282924      5.102289
  H      -7.013195     -2.919154      3.469060
  H      -2.923879    -11.175152      8.406399
  H      -1.564883    -10.956468      9.528046
  H      -1.312841    -10.765919      7.780908
  H      -3.050606     -8.928420      9.550912
  H      -1.442583     -8.520533      8.946465
  H      -2.252846     -8.722511      6.587863
  H      -3.870443     -9.146375      7.163268
  H      -4.588271     -7.457627      9.121078
  H      -5.444829     -7.092143      7.607647
  H      -3.935312     -5.194914      9.471589
  H      -5.582074     -5.068886      8.862539
  H      -4.743413     -4.677671      6.568457
  H      -4.144528     -3.443680      7.715948
  H      -1.958954     -2.806643      6.901865
  H      -1.799358     -4.255704      9.581338
  H      -2.560751     -2.710945      9.207534
  H      -0.486083     -1.610857      9.608763
  H       0.175971     -3.171964     10.089086
  H       1.550866     -2.846587      8.148034
  H       0.344377     -1.798716      7.384592
  H       0.201094     -4.850349      7.619899
  H       0.110891     -3.879431      6.131341
  H      -2.005250     -6.056945      8.654322
  H      -1.364774     -6.642673      7.139298
  N      -4.328574     -2.324588      5.214328
  H      -5.102445     -1.769295      4.839516
  H      -3.508924     -1.708644      5.232805
  H      -4.562061     -2.522853      6.192244
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661804-73Z4/orca E -6292.359902806322
  N      -3.176456     -3.497819      2.400370
  C      -3.105088     -4.500927      1.323535
  C      -2.434723     -5.746182      1.863283
  N      -3.118109     -6.152438      3.122418
  C      -4.295572     -7.018154      2.861711
  C      -5.286710     -6.808140      3.988602
  N      -5.574041     -5.365166      4.121292
  Mo     -3.888796     -4.283527      4.108983
  N      -2.567797     -4.873027      5.475149
  C      -1.496557     -5.653606      4.837863
  C      -2.156690     -6.784454      4.067598
  H      -0.769974     -6.054232      5.554249
  H      -0.917717     -5.020900      4.146037
  H      -2.720667     -7.411249      4.770022
  H      -1.440820     -7.412086      3.510360
  H      -6.194265     -7.387602      3.768198
  H      -4.880406     -7.202974      4.938104
  H      -4.748494     -6.691699      1.915689
  H      -3.980145     -8.070584      2.759417
  H      -2.550372     -4.137798      0.453327
  H      -4.112498     -4.742597      0.941442
  H      -1.389210     -5.515913      2.108085
  H      -2.448645     -6.582858      1.144399
  C      -0.833228     -1.137786     -3.494674
  C      -1.469222     -0.898777     -2.126811
  C      -2.290719     -2.115105     -1.672347
  N      -2.956762     -2.033955     -0.373688
  C      -4.035576     -1.058485     -0.307814
  C      -4.798357     -1.237259      0.997562
  C      -3.851185     -1.100286      2.186829
  C      -2.676794     -2.106557      2.132773
  C      -1.602837     -1.783686      3.223194
  C      -1.195725     -0.292629      3.377707
  C       0.301708     -0.312686      3.711848
  C       0.820629     -1.474224      2.858796
  C      -0.252861     -2.550822      3.066114
  C      -2.027201     -1.922478      0.740946
  C     -10.617404     -0.021893      4.883063
  C     -10.281058     -1.486761      5.154420
  C      -8.834725     -1.812043      4.789672
  N      -8.503970     -3.226734      4.905370
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  C      -7.845201     -5.820493      5.103030
  C      -7.029792     -5.034095      4.036940
  C      -7.547240     -5.382108      2.604995
  C      -9.066469     -5.133278      2.370806
  C      -9.173747     -4.567633      0.947989
  C      -7.907333     -3.716693      0.816485
  C      -6.833007     -4.593865      1.474206
  C      -7.189938     -3.535630      4.362637
  C      -2.023150    -10.577422      8.601717
  C      -2.357184     -9.091169      8.710716
  C      -2.973615     -8.553062      7.410938
  N      -3.359834     -7.146054      7.389122
  C      -4.544742     -6.842400      8.201980
  C      -4.560212     -5.362308      8.582917
  C      -4.067299     -4.502167      7.422250
  C      -2.609299     -4.827252      6.969875
  C      -1.650273     -3.709426      7.461361
  C      -1.698131     -3.347485      8.966735
  C      -0.346970     -2.645982      9.273887
  C       0.475341     -2.724781      7.968225
  C      -0.147431     -3.892535      7.197454
  C      -2.265918     -6.206826      7.588118
  H      -0.246893     -0.269426     -3.825668
  H      -1.600553     -1.334060     -4.259270
  H      -0.158591     -2.007683     -3.471972
  H      -2.116980     -0.008304     -2.168744
  H      -0.683190     -0.682132     -1.385329
  H      -3.067503     -2.324250     -2.427751
  H      -1.628868     -3.000513     -1.648417
  H      -3.661791     -0.010093     -0.368168
  H      -4.696956     -1.217981     -1.173454
  H      -5.599463     -0.485588      1.067868
  H      -5.274521     -2.228904      1.005627
  H      -3.443373     -0.076808      2.195019
  H      -4.407525     -1.225643      3.121284
  H      -2.037553     -2.123524      4.174429
  H      -1.339341      0.246514      2.428822
  H      -1.800238      0.230611      4.132643
  H       0.798543      0.645207      3.504245
  H       0.453339     -0.541638      4.780521
  H       0.857047     -1.167630      1.800464
  H       1.827021     -1.813093      3.141372
  H      -0.035889     -3.090524      3.999532
  H      -0.276164     -3.303901      2.267513
  H      -1.221423     -2.654934      0.583430
  H      -1.531081     -0.929211      0.763823
  H      -9.966575      0.650393      5.462868
  H     -10.489595      0.225856      3.818243
  H     -11.656900      0.204721      5.156562
  H     -10.461565     -1.713676      6.216526
  H     -10.945476     -2.146088      4.572432
  H      -8.153199     -1.188159      5.420754
  H      -8.657197     -1.514413      3.742347
  H      -9.693549     -3.851610      6.513060
  H      -8.215711     -2.991226      7.004061
  H      -6.864699     -4.905745      6.786722
  H      -8.389688     -5.679405      7.202121
  H      -7.421846     -6.822956      5.246438
  H      -8.869624     -5.965636      4.731977
  H      -7.355387     -6.456773      2.462518
  H      -9.660419     -6.047558      2.506609
  H      -9.431139     -4.391192      3.095617
  H      -9.149039     -5.381902      0.204685
  H     -10.101651     -4.000935      0.785056
  H      -8.032600     -2.777537      1.382189
  H      -7.662639     -3.443356     -0.219819
  H      -5.977712     -4.017882      1.857420
  H      -6.425749     -5.292910      0.727650
  H      -6.404593     -3.282926      5.101304
  H      -7.014841     -2.919230      3.468799
  H      -2.926969    -11.174344      8.405411
  H      -1.567115    -10.957304      9.526379
  H      -1.316006    -10.766200      7.779085
  H      -3.050984     -8.928028      9.551085
  H      -1.443120     -8.521131      8.945341
  H      -2.255534     -8.721730      6.587472
  H      -3.872943     -9.144586      7.164059
  H      -4.587034     -7.454448      9.124242
  H      -5.445601     -7.091413      7.611450
  H      -3.935212     -5.191157      9.471468
  H      -5.581970     -5.066020      8.862131
  H      -4.743334     -4.677499      6.567705
  H      -4.144224     -3.442435      7.713892
  H      -1.958472     -2.806619      6.899744
  H      -1.798258     -4.254336      9.580031
  H      -2.560606     -2.710017      9.205869
  H      -0.487379     -1.607455      9.602963
  H       0.175195     -3.166485     10.089066
  H       1.551755     -2.849289      8.148212
  H       0.348329     -1.799741      7.382255
  H       0.200667     -4.850908      7.619242
  H       0.111535     -3.880572      6.130398
  H      -2.005797     -6.055500      8.654820
  H      -1.365312     -6.642680      7.140512
  N      -4.329237     -2.324431      5.213598
  H      -5.103793     -1.770398      4.838378
  H      -3.510277     -1.707568      5.231541
  H      -4.562479     -2.522157      6.191677
141
Coordinates from ORCA-job /scratch/magstr/orcajob__5661804-73Z4/orca E -6292.359903220025
  N      -3.176645     -3.497896      2.400364
  C      -3.105438     -4.500954      1.323440
  C      -2.435206     -5.746354      1.862956
  N      -3.118608     -6.152918      3.122006
  C      -4.296308     -7.018301      2.860983
  C      -5.287341     -6.808422      3.987935
  N      -5.574539     -5.365467      4.121009
  Mo     -3.888950     -4.284069      4.108752
  N      -2.567765     -4.873902      5.474569
  C      -1.496759     -5.654871      4.837455
  C      -2.157269     -6.785378      4.066911
  H      -0.770569     -6.056166      5.553862
  H      -0.917381     -5.022375      4.145871
  H      -2.721311     -7.412154      4.769316
  H      -1.441657     -7.413081      3.509440
  H      -6.195009     -7.387717      3.767589
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  H      -4.748984     -6.691489      1.914979
  H      -3.981061     -8.070771      2.758442
  H      -2.550647     -4.137847      0.453274
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  H      -1.389646     -5.516358      2.107796
  H      -2.449308     -6.582795      1.143782
  C      -0.831504     -1.137469     -3.493989
  C      -1.467716     -0.898633     -2.126188
  C      -2.289573     -2.114882     -1.672160
  N      -2.955949     -2.033786     -0.373670
  C      -4.034831     -1.058413     -0.308035
  C      -4.797865     -1.237003      0.997194
  C      -3.850909     -1.100173      2.186626
  C      -2.676740     -2.106685      2.132894
  C      -1.602995     -1.784044      3.223579
  C      -1.195611     -0.293103      3.378239
  C       0.301684     -0.313526      3.712964
  C       0.820666     -1.475131      2.860016
  C      -0.253191     -2.551500      3.066747
  C      -2.026731     -1.922658      0.741230
  C     -10.618325     -0.022749      4.883817
  C     -10.281686     -1.487528      5.155356
  C      -8.835309     -1.812581      4.790536
  N      -8.504352     -3.227264      4.905984
  C      -8.626022     -3.732677      6.278717
  C      -7.892873     -5.073734      6.431862
  C      -7.845704     -5.820964      5.102757
  C      -7.030280     -5.034220      4.036909
  C      -7.547960     -5.381569      2.604859
  C      -9.067098     -5.132034      2.370870
  C      -9.174232     -4.566180      0.948112
  C      -7.907471     -3.715704      0.816587
  C      -6.833446     -4.593350      1.474197
  C      -7.190331     -3.535928      4.363268
  C      -2.022493    -10.577331      8.601690
  C      -2.356056     -9.090994      8.710822
  C      -2.973320     -8.552832      7.411446
  N      -3.359533     -7.145820      7.389895
  C      -4.543774     -6.842125      8.203589
  C      -4.559691     -5.361638      8.583054
  C      -4.067112     -4.502258      7.421641
  C      -2.609157     -4.827395      6.969373
  C      -1.650134     -3.709315      7.460302
  C      -1.698107     -3.346613      8.965419
  C      -0.347997     -2.642776      9.271540
  C       0.475477     -2.724152      7.966635
  C      -0.147268     -3.892636      7.196915
  C      -2.265583     -6.206540      7.588279
  H      -0.244848     -0.269187     -3.824625
  H      -1.598732     -1.333309     -4.258798
  H      -0.157134     -2.007579     -3.471367
  H      -2.115257     -0.007994     -2.168039
  H      -0.681769     -0.682349     -1.384507
  H      -3.066174     -2.323757     -2.427826
  H      -1.627859     -3.000399     -1.648199
  H      -3.661204     -0.009954     -0.368390
  H      -4.696009     -1.218033     -1.173813
  H      -5.598834     -0.485160      1.067209
  H      -5.274203     -2.228570      1.005472
  H      -3.442654     -0.076851      2.194937
  H      -4.407513     -1.225100      3.120975
  H      -2.038048     -2.123821      4.174698
  H      -1.338621      0.246016      2.429238
  H      -1.800330      0.230332      4.132870
  H       0.798822      0.644272      3.505638
  H       0.452873     -0.542600      4.781675
  H       0.857584     -1.168392      1.801737
  H       1.826856     -1.814295      3.142950
  H      -0.036680     -3.091506      4.000096
  H      -0.276466     -3.304352      2.267927
  H      -1.221046     -2.655263      0.583843
  H      -1.530324     -0.929530      0.764446
  H      -9.967417      0.649757      5.463284
  H     -10.490855      0.224751      3.818897
  H     -11.657776      0.203771      5.157571
  H     -10.462109     -1.714357      6.217492
  H     -10.946004     -2.147010      4.573426
  H      -8.153833     -1.188666      5.421615
  H      -8.657912     -1.514853      3.743211
  H      -9.693892     -3.852367      6.513600
  H      -8.215927     -2.992234      7.004671
  H      -6.865026     -4.906807      6.786645
  H      -8.389990     -5.680586      7.202026
  H      -7.422351     -6.823473      5.245826
  H      -8.870149     -5.965914      4.731680
  H      -7.356559     -6.456274      2.462107
  H      -9.661411     -6.046091      2.506535
  H      -9.431263     -4.389817      3.095805
  H      -9.149856     -5.380400      0.204736
  H     -10.101936     -3.999126      0.785265
  H      -8.032354     -2.776504      1.382297
  H      -7.662801     -3.442574     -0.219778
  H      -5.978012     -4.017697      1.857587
  H      -6.426450     -5.292414      0.727527
  H      -6.404963     -3.283603      5.102032
  H      -7.015144     -2.919022      3.469769
  H      -2.926676    -11.174005      8.406275
  H      -1.565701    -10.957243      9.525962
  H      -1.316221    -10.766394      7.778367
  H      -3.049246     -8.927583      9.551648
  H      -1.441702     -8.521125      8.944751
  H      -2.255828     -8.721643      6.587502
  H      -3.872884     -9.144289      7.165198
  H      -4.584874     -7.453200      9.126583
  H      -5.445072     -7.092400      7.614270
  H      -3.934631     -5.189338      9.471357
  H      -5.581525     -5.065407      8.862059
  H      -4.743276     -4.678153      6.567315
  H      -4.144020     -3.442340      7.712618
  H      -1.958275     -2.806788      6.898149
  H      -1.796467     -4.253422      9.579074
  H      -2.561567     -2.710498      9.204598
  H      -0.489948     -1.603455      9.597455
  H       0.174186     -3.160208     10.088654
  H       1.551620     -2.849223      8.147806
  H       0.349777     -1.799870      7.379222
  H       0.200673     -4.850623      7.619729
  H       0.111985     -3.881879      6.129904
  H      -2.005403     -6.054733      8.654910
  H      -1.364939     -6.642521      7.140895
  N      -4.329863     -2.324599      5.212928
  H      -5.104246     -1.770993      4.836748
  H      -3.511124     -1.707461      5.231426
  H      -4.563961     -2.522037      6.190854
