77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.706356433239
  N      -3.625125     -3.702791      3.289062
  C      -3.319915     -4.353675      2.017845
  C      -2.671608     -5.701165      2.319069
  N      -3.461816     -6.404242      3.358815
  C      -4.688548     -6.991461      2.755225
  C      -5.874172     -6.607531      3.644860
  N      -5.679030     -5.241396      4.079514
  Mo     -3.875525     -4.866720      4.860842
  N      -2.459951     -5.979365      5.750828
  C      -1.669079     -6.901082      4.949025
  C      -2.646786     -7.495884      3.941349
  H      -1.258689     -7.705903      5.567777
  H      -0.833684     -6.391437      4.452488
  H      -3.321814     -8.170923      4.479982
  H      -2.124387     -8.055203      3.157414
  H      -6.827418     -6.748922      3.128269
  H      -5.882905     -7.234084      4.550456
  H      -4.826763     -6.593605      1.747577
  H      -4.603759     -8.077370      2.668180
  H      -2.627479     -3.743421      1.428150
  H      -4.241428     -4.482094      1.433523
  H      -1.660283     -5.528460      2.699536
  H      -2.599473     -6.307512      1.409207
  C      -4.065226     -2.423953      3.223898
  C      -4.420814     -1.805688      2.003731
  C      -4.859519     -0.506410      1.930200
  Cl     -5.331313      0.113214      0.397039
  C      -4.896692      0.324952      3.084772
  C      -5.383486      1.707462      3.025011
  O      -6.161353      2.125319      2.181178
  C      -4.876595      2.694829      4.064325
  O      -3.962674      2.518049      4.824212
  C      -4.520077     -0.246400      4.284838
  C      -4.162509     -1.601189      4.408784
  C      -3.992466     -2.101388      5.718109
  O      -3.961136     -3.332616      5.991331
  C      -6.574269     -4.260509      3.815226
  C      -6.728676     -3.260280      4.801717
  C      -7.523515     -2.151822      4.630319
  Cl     -7.572438     -0.981685      5.891903
  C      -8.268102     -1.972876      3.441656
  C      -9.065065     -0.775197      3.189960
  O      -9.394576      0.037264      4.043248
  C      -9.458260     -0.464335      1.756107
  O      -8.841247     -0.784733      0.775910
  C      -8.215992     -3.017060      2.516975
  C      -7.397818     -4.129103      2.653429
  C      -7.393404     -5.025391      1.485585
  O      -8.321404     -5.164201      0.725881
  C      -2.083563     -5.782389      7.032459
  C      -0.757970     -5.967015      7.473252
  C      -0.384048     -5.712901      8.775497
  Cl      1.277479     -5.876038      9.186392
  C      -1.328116     -5.284983      9.744770
  C      -0.925616     -4.970112     11.120708
  O       0.071542     -5.409970     11.670219
  C      -1.781395     -3.978962     11.893223
  O      -2.603550     -3.242253     11.417347
  C      -2.658143     -5.198349      9.344620
  C      -3.057127     -5.436217      8.029079
  C      -4.444920     -5.540900      7.695712
  O      -4.868051     -5.634249      6.534479
  H      -4.390750     -2.350246      1.076935
  H      -5.427608      3.650377      4.008945
  H      -4.557911      0.340030      5.187852
  H      -3.963338     -1.393052      6.549503
  H      -6.260191     -3.408221      5.765921
  H     -10.345562      0.191964      1.707558
  H      -8.814632     -2.966538      1.620379
  H      -6.441086     -5.541470      1.284149
  H       0.013173     -6.261687      6.781799
  H      -1.514469     -3.960746     12.964347
  H      -3.418124     -4.953102     10.068456
  H      -5.163740     -5.599946      8.522126
  N      -1.984818     -3.887471      4.917396
  N      -0.873473     -3.311875      4.950638
  H      -0.100126     -3.985636      4.925028
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.734633573147
  N      -3.625725     -3.669482      3.260922
  C      -3.335804     -4.350467      1.993189
  C      -2.678760     -5.696798      2.298837
  N      -3.453940     -6.408009      3.359029
  C      -4.700559     -6.996132      2.773490
  C      -5.875153     -6.605690      3.673415
  N      -5.686892     -5.224149      4.101993
  Mo     -3.854295     -4.840398      4.864525
  N      -2.442461     -5.996798      5.772328
  C      -1.660476     -6.921988      4.955976
  C      -2.636144     -7.505595      3.948077
  H      -1.255634     -7.734155      5.573738
  H      -0.815300     -6.416088      4.460396
  H      -3.316352     -8.175814      4.489163
  H      -2.121214     -8.073105      3.159318
  H      -6.835821     -6.756222      3.166268
  H      -5.874602     -7.234034      4.580363
  H      -4.850500     -6.600755      1.762925
  H      -4.614001     -8.086388      2.690474
  H      -2.649252     -3.745721      1.383845
  H      -4.265547     -4.490257      1.416620
  H      -1.661301     -5.521499      2.666269
  H      -2.617685     -6.312906      1.389889
  C      -4.061178     -2.378231      3.202856
  C      -4.421315     -1.763937      1.980425
  C      -4.860499     -0.457280      1.904996
  Cl     -5.326570      0.126699      0.354911
  C      -4.891416      0.386509      3.062040
  C      -5.379569      1.781828      3.032471
  O      -6.181129      2.221946      2.218126
  C      -4.850136      2.776337      4.072218
  O      -3.908198      2.600258      4.811063
  C      -4.503852     -0.189737      4.262848
  C      -4.150359     -1.547993      4.390779
  C      -3.986079     -2.036085      5.711649
  O      -3.950010     -3.276412      6.003731
  C      -6.609572     -4.246533      3.832345
  C      -6.807692     -3.250938      4.819842
  C      -7.627279     -2.154684      4.634652
  Cl     -7.700740     -1.007604      5.921126
  C      -8.350365     -1.984270      3.420678
  C      -9.176834     -0.801656      3.115732
  O      -9.576198      0.017610      3.935811
  C      -9.517722     -0.499470      1.653988
  O      -8.834749     -0.801189      0.701533
  C      -8.251108     -3.033056      2.496516
  C      -7.413004     -4.135241      2.653066
  C      -7.351521     -5.041010      1.485687
  O      -8.259837     -5.203455      0.693290
  C      -2.061817     -5.814044      7.065090
  C      -0.737071     -6.031907      7.498152
  C      -0.350178     -5.790851      8.806299
  Cl      1.318518     -5.997564      9.170511
  C      -1.283080     -5.343205      9.793269
  C      -0.898184     -5.040572     11.189480
  O       0.071571     -5.508837     11.771143
  C      -1.738407     -4.021424     11.966867
  O      -2.531483     -3.246908     11.480762
  C      -2.612957     -5.221135      9.389388
  C      -3.021179     -5.444085      8.070419
  C      -4.408435     -5.514822      7.744138
  O      -4.844363     -5.597505      6.570882
  H      -4.396185     -2.321246      1.049931
  H      -5.412947      3.737263      4.034288
  H      -4.536657      0.401936      5.172421
  H      -3.952414     -1.319050      6.540308
  H      -6.350999     -3.391789      5.794609
  H     -10.423543      0.142677      1.562325
  H      -8.829627     -2.993422      1.577955
  H      -6.374491     -5.545927      1.316024
  H       0.028448     -6.343582      6.793153
  H      -1.483796     -4.020882     13.051142
  H      -3.373330     -4.961180     10.120499
  H      -5.129863     -5.565150      8.575657
  N      -1.923773     -3.882941      4.870237
  N      -0.840786     -3.334883      4.874029
  H      -0.043020     -4.008869      4.840722
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.748062198363
  N      -3.626158     -3.643509      3.214947
  C      -3.336593     -4.356634      1.961631
  C      -2.660586     -5.693320      2.280800
  N      -3.418943     -6.418301      3.353574
  C      -4.678242     -7.012803      2.780666
  C      -5.853306     -6.620896      3.679535
  N      -5.683256     -5.226288      4.100452
  Mo     -3.831671     -4.821356      4.855053
  N      -2.425571     -6.019005      5.799351
  C      -1.637773     -6.933225      4.971740
  C      -2.596648     -7.512090      3.953804
  H      -1.235008     -7.749875      5.587827
  H      -0.785423     -6.421463      4.487229
  H      -3.283132     -8.183165      4.487236
  H      -2.079908     -8.080396      3.164192
  H      -6.815715     -6.785999      3.175883
  H      -5.847923     -7.247488      4.588628
  H      -4.829568     -6.622451      1.767045
  H      -4.581782     -8.104520      2.703637
  H      -2.658097     -3.755762      1.335546
  H      -4.266594     -4.518179      1.387530
  H      -1.641976     -5.508879      2.643934
  H      -2.599186     -6.318735      1.375920
  C      -4.067688     -2.352088      3.158358
  C      -4.422005     -1.748868      1.928104
  C      -4.870023     -0.440420      1.845256
  Cl     -5.323320      0.125860      0.284684
  C      -4.920216      0.408883      2.996260
  C      -5.424855      1.801581      2.967601
  O      -6.224301      2.238553      2.147567
  C      -4.913783      2.820979      4.006346
  O      -3.966563      2.666407      4.750321
  C      -4.537079     -0.161093      4.204944
  C      -4.172091     -1.517065      4.346154
  C      -4.021637     -1.981855      5.680226
  O      -3.967938     -3.221538      6.005751
  C      -6.622583     -4.247081      3.838028
  C      -6.802665     -3.255806      4.832593
  C      -7.622193     -2.152676      4.656725
  Cl     -7.666475     -1.009880      5.952016
  C      -8.355645     -1.974975      3.451622
  C      -9.184204     -0.785804      3.151695
  O      -9.578357      0.033413      3.975258
  C      -9.529095     -0.450225      1.688352
  O      -8.838553     -0.734515      0.730230
  C      -8.268185     -3.019896      2.518621
  C      -7.432674     -4.130764      2.662753
  C      -7.373418     -5.034110      1.491350
  O      -8.285228     -5.184323      0.692699
  C      -2.056240     -5.847975      7.100360
  C      -0.735961     -6.092093      7.540688
  C      -0.356486     -5.858330      8.856493
  Cl      1.307599     -6.096616      9.226050
  C      -1.284969     -5.396907      9.842070
  C      -0.912460     -5.114192     11.248843
  O       0.042699     -5.604683     11.839519
  C      -1.730096     -4.076288     12.043707
  O      -2.498785     -3.267970     11.562899
  C      -2.609133     -5.244307      9.427454
  C      -3.013842     -5.455927      8.102156
  C      -4.395458     -5.498322      7.772745
  O      -4.834002     -5.573639      6.589219
  H      -4.384228     -2.318251      1.000779
  H      -5.493335      3.775239      3.953426
  H      -4.583972      0.438449      5.113729
  H      -4.003377     -1.252112      6.499762
  H      -6.322098     -3.398176      5.799048
  H     -10.430761      0.204997      1.611403
  H      -8.852083     -2.969342      1.599935
  H      -6.397351     -5.546473      1.319396
  H       0.030012     -6.416894      6.836681
  H      -1.473169     -4.096464     13.130791
  H      -3.372311     -4.971232     10.156609
  H      -5.126541     -5.540079      8.598264
  N      -1.870237     -3.869674      4.828260
  N      -0.820294     -3.327854      4.812111
  H       0.026317     -3.963189      4.771050
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.754691742996
  N      -3.637115     -3.615878      3.183999
  C      -3.362319     -4.352622      1.944088
  C      -2.671030     -5.677346      2.270549
  N      -3.408182     -6.408968      3.354346
  C      -4.678856     -7.000334      2.797110
  C      -5.843619     -6.612532      3.704260
  N      -5.687248     -5.215590      4.122298
  Mo     -3.818116     -4.791752      4.856995
  N      -2.422689     -6.030055      5.824707
  C      -1.629341     -6.921010      4.978660
  C      -2.579352     -7.497582      3.953826
  H      -1.217260     -7.742198      5.583374
  H      -0.779757     -6.395043      4.502833
  H      -3.267113     -8.174118      4.478823
  H      -2.062542     -8.060500      3.160191
  H      -6.809202     -6.786515      3.208639
  H      -5.830162     -7.240040      4.612659
  H      -4.836669     -6.607560      1.784953
  H      -4.577773     -8.091433      2.717962
  H      -2.694203     -3.760014      1.298058
  H      -4.296392     -4.528503      1.380465
  H      -1.650030     -5.487224      2.624715
  H      -2.614657     -6.309452      1.369560
  C      -4.067503     -2.325078      3.125939
  C      -4.415706     -1.729393      1.889762
  C      -4.856734     -0.418019      1.799110
  Cl     -5.296063      0.142714      0.232481
  C      -4.908987      0.435976      2.943484
  C      -5.415408      1.826497      2.915520
  O      -6.218834      2.263989      2.099751
  C      -4.903948      2.853534      3.951618
  O      -3.950451      2.705599      4.688669
  C      -4.527534     -0.127519      4.156075
  C      -4.167143     -1.484004      4.309617
  C      -4.029464     -1.927377      5.651408
  O      -3.973205     -3.157744      6.012846
  C      -6.643937     -4.248929      3.865397
  C      -6.854086     -3.275544      4.869702
  C      -7.690113     -2.184133      4.688641
  Cl     -7.773360     -1.054266      5.995502
  C      -8.399834     -2.004918      3.472439
  C      -9.237780     -0.825238      3.161967
  O      -9.670003     -0.021732      3.981450
  C      -9.537992     -0.463701      1.691570
  O      -8.804109     -0.715690      0.757007
  C      -8.279401     -3.035253      2.527637
  C      -7.433850     -4.138220      2.678302
  C      -7.327696     -5.033084      1.505159
  O      -8.212987     -5.186015      0.676723
  C      -2.056620     -5.873096      7.125038
  C      -0.740408     -6.146202      7.567075
  C      -0.361061     -5.922947      8.884674
  Cl      1.299742     -6.188690      9.255129
  C      -1.280351     -5.448438      9.871167
  C      -0.914787     -5.190705     11.282896
  O       0.020364     -5.711325     11.879843
  C      -1.713135     -4.142127     12.089565
  O      -2.455902     -3.306962     11.614435
  C      -2.597762     -5.259057      9.453619
  C      -3.005880     -5.456426      8.125693
  C      -4.385010     -5.464311      7.800120
  O      -4.832356     -5.529156      6.616932
  H      -4.377825     -2.309523      0.969277
  H      -5.489175      3.803742      3.895949
  H      -4.574925      0.480512      5.059682
  H      -4.018077     -1.183485      6.458279
  H      -6.380411     -3.418743      5.838200
  H     -10.442090      0.185044      1.598114
  H      -8.840994     -2.977332      1.594994
  H      -6.346640     -5.547889      1.368767
  H       0.020171     -6.482140      6.863041
  H      -1.461377     -4.185719     13.176856
  H      -3.355689     -4.969881     10.182724
  H      -5.119767     -5.490789      8.622577
  N      -1.834326     -3.860327      4.796905
  N      -0.792575     -3.310569      4.757961
  H       0.092232     -3.899597      4.692768
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.759169625067
  N      -3.643220     -3.606849      3.147817
  C      -3.369869     -4.360297      1.921930
  C      -2.658522     -5.668571      2.258511
  N      -3.378698     -6.406446      3.347932
  C      -4.654103     -7.001547      2.802663
  C      -5.817082     -6.618746      3.711536
  N      -5.674979     -5.221490      4.126054
  Mo     -3.801223     -4.776577      4.848315
  N      -2.419255     -6.042858      5.845073
  C      -1.608565     -6.902382      4.986340
  C      -2.540917     -7.484152      3.949407
  H      -1.182088     -7.725464      5.578731
  H      -0.766191     -6.353791      4.524263
  H      -3.226328     -8.172391      4.462080
  H      -2.013389     -8.037109      3.156005
  H      -6.782859     -6.803913      3.219619
  H      -5.799079     -7.244972      4.621021
  H      -4.813176     -6.610698      1.790703
  H      -4.545766     -8.091889      2.723652
  H      -2.712628     -3.772479      1.259925
  H      -4.303892     -4.554423      1.364057
  H      -1.638809     -5.465919      2.609319
  H      -2.596842     -6.306286      1.361491
  C      -4.076261     -2.322309      3.082152
  C      -4.416953     -1.736599      1.837520
  C      -4.864296     -0.429374      1.734535
  Cl     -5.276363      0.126295      0.158618
  C      -4.940124      0.428312      2.872962
  C      -5.463791      1.810264      2.837442
  O      -6.266365      2.236566      2.015285
  C      -4.967625      2.849621      3.870367
  O      -4.012849      2.719069      4.606876
  C      -4.565905     -0.124295      4.092226
  C      -4.192404     -1.476245      4.259402
  C      -4.064501     -1.897183      5.607332
  O      -3.991646     -3.111954      6.005547
  C      -6.637683     -4.256327      3.889214
  C      -6.819086     -3.288182      4.902739
  C      -7.642995     -2.185498      4.736731
  Cl     -7.687201     -1.055135      6.046048
  C      -8.368985     -1.994226      3.534086
  C      -9.200149     -0.807262      3.239637
  O      -9.624858     -0.008517      4.067252
  C      -9.501496     -0.426016      1.773696
  O      -8.770224     -0.672458      0.837290
  C      -8.271707     -3.015642      2.578258
  C      -7.437253     -4.128884      2.710152
  C      -7.346316     -5.011856      1.529701
  O      -8.226538     -5.126659      0.690707
  C      -2.063589     -5.894920      7.144363
  C      -0.753592     -6.187901      7.599428
  C      -0.384783     -5.971912      8.919300
  Cl      1.270845     -6.254090      9.305760
  C      -1.305458     -5.489089      9.899358
  C      -0.956988     -5.254953     11.317348
  O      -0.042168     -5.800140     11.923499
  C      -1.743204     -4.196494     12.125091
  O      -2.457328     -3.338490     11.650145
  C      -2.613547     -5.272620      9.469408
  C      -3.013530     -5.459303      8.136719
  C      -4.389299     -5.440586      7.805087
  O      -4.837828     -5.498862      6.623234
  H      -4.364352     -2.324959      0.924021
  H      -5.567203      3.789670      3.807125
  H      -4.628196      0.490532      4.989770
  H      -4.072944     -1.136342      6.399071
  H      -6.319329     -3.435666      5.857309
  H     -10.402475      0.227365      1.691017
  H      -8.839519     -2.939315      1.651067
  H      -6.373775     -5.536390      1.385132
  H       0.009063     -6.530215      6.902312
  H      -1.505274     -4.260299     13.213942
  H      -3.372613     -4.971872     10.191752
  H      -5.131083     -5.452427      8.621449
  N      -1.815097     -3.859910      4.773856
  N      -0.785739     -3.284999      4.718288
  H       0.125660     -3.822017      4.626055
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.763301584039
  N      -3.651401     -3.596109      3.122460
  C      -3.385581     -4.360643      1.906241
  C      -2.659424     -5.655804      2.247928
  N      -3.364093     -6.395145      3.343226
  C      -4.644765     -6.989588      2.812021
  C      -5.798960     -6.614179      3.730619
  N      -5.666423     -5.220025      4.144052
  Mo     -3.787268     -4.757900      4.845829
  N      -2.422134     -6.054078      5.862509
  C      -1.600126     -6.884058      4.989072
  C      -2.519787     -7.466139      3.941416
  H      -1.158800     -7.711339      5.564529
  H      -0.766876     -6.313678      4.539065
  H      -3.201415     -8.166060      4.442883
  H      -1.983102     -8.008548      3.147245
  H      -6.766846     -6.807395      3.245674
  H      -5.772959     -7.241637      4.639474
  H      -4.811406     -6.596870      1.802479
  H      -4.533272     -8.079058      2.728646
  H      -2.738548     -3.779361      1.228354
  H      -4.322066     -4.566107      1.356886
  H      -1.639604     -5.444007      2.592445
  H      -2.596359     -6.297542      1.353707
  C      -4.076330     -2.313863      3.050104
  C      -4.410729     -1.732543      1.799395
  C      -4.852136     -0.426267      1.687286
  Cl     -5.244798      0.132336      0.107558
  C      -4.937012      0.435333      2.820879
  C      -5.467175      1.812345      2.776983
  O      -6.269122      2.230235      1.950356
  C      -4.976220      2.858061      3.805290
  O      -4.018975      2.737949      4.537694
  C      -4.569014     -0.110307      4.043897
  C      -4.194561     -1.461470      4.220776
  C      -4.075130     -1.865427      5.572836
  O      -3.997151     -3.063084      6.004850
  C      -6.636346     -4.262484      3.918910
  C      -6.835734     -3.309917      4.943744
  C      -7.666135     -2.212855      4.780006
  Cl     -7.736599     -1.093052      6.097694
  C      -8.378694     -2.012803      3.572624
  C      -9.214648     -0.830014      3.285226
  O      -9.663415     -0.051619      4.119462
  C      -9.482077     -0.419841      1.821066
  O      -8.721976     -0.632629      0.901556
  C      -8.264540     -3.019544      2.604555
  C      -7.425959     -4.129073      2.733947
  C      -7.311214     -4.998203      1.547568
  O      -8.176054     -5.112622      0.694131
  C      -2.069810     -5.914105      7.158606
  C      -0.766136     -6.230058      7.623898
  C      -0.402572     -6.021337      8.943673
  Cl      1.246600     -6.325345      9.345099
  C      -1.319698     -5.525918      9.919422
  C      -0.979071     -5.315167     11.340579
  O      -0.082494     -5.887713     11.948282
  C      -1.747025     -4.246651     12.152002
  O      -2.433739     -3.366164     11.681935
  C      -2.618769     -5.279887      9.481673
  C      -3.015062     -5.456118      8.146077
  C      -4.389314     -5.404979      7.813122
  O      -4.844317     -5.456132      6.636404
  H      -4.354707     -2.327536      0.891754
  H      -5.581984      3.792882      3.736086
  H      -4.636635      0.509919      4.936231
  H      -4.096508     -1.087285      6.348399
  H      -6.341201     -3.463017      5.898739
  H     -10.383825      0.230448      1.732686
  H      -8.819694     -2.932822      1.671723
  H      -6.346981     -5.543195      1.432649
  H      -0.004393     -6.581710      6.932406
  H      -1.518052     -4.330179     13.240779
  H      -3.375120     -4.963975     10.198911
  H      -5.132371     -5.396375      8.628409
  N      -1.817325     -3.866353      4.754988
  N      -0.808906     -3.255721      4.676870
  H       0.117671     -3.738830      4.546570
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.771019694404
  N      -3.656039     -3.589056      3.099042
  C      -3.396208     -4.361242      1.890177
  C      -2.656457     -5.645334      2.235621
  N      -3.346769     -6.384851      3.336593
  C      -4.631941     -6.979123      2.820070
  C      -5.777109     -6.610393      3.749637
  N      -5.651563     -5.220399      4.161357
  Mo     -3.769697     -4.742958      4.841419
  N      -2.423446     -6.069121      5.877345
  C      -1.593220     -6.873926      4.992095
  C      -2.499239     -7.451635      3.931797
  H      -1.141046     -7.707187      5.550219
  H      -0.767024     -6.284527      4.555902
  H      -3.178017     -8.162173      4.421675
  H      -1.952442     -7.984474      3.138414
  H      -6.747211     -6.811089      3.271857
  H      -5.742741     -7.239205      4.657939
  H      -4.807285     -6.585931      1.812695
  H      -4.518610     -8.067969      2.733027
  H      -2.758900     -3.786148      1.197801
  H      -4.335056     -4.576055      1.348855
  H      -1.636194     -5.424946      2.572755
  H      -2.592601     -6.290279      1.343611
  C      -4.076011     -2.309698      3.020452
  C      -4.407312     -1.731441      1.764717
  C      -4.846729     -0.428067      1.645005
  Cl     -5.223475      0.134711      0.063182
  C      -4.941511      0.437196      2.775197
  C      -5.479622      1.809070      2.722529
  O      -6.281468      2.217132      1.891400
  C      -4.995077      2.858876      3.747513
  O      -4.037847      2.746767      4.478645
  C      -4.577768     -0.101934      4.000775
  C      -4.198889     -1.451645      4.185167
  C      -4.084568     -1.840159      5.541740
  O      -3.998920     -3.017228      6.008535
  C      -6.626289     -4.268767      3.949465
  C      -6.835976     -3.325393      4.981721
  C      -7.668125     -2.230994      4.820221
  Cl     -7.752286     -1.114762      6.140347
  C      -8.374230     -2.023637      3.611183
  C      -9.211052     -0.842539      3.330707
  O      -9.675849     -0.078635      4.169679
  C      -9.453878     -0.414519      1.868938
  O      -8.678757     -0.612254      0.960706
  C      -8.251595     -3.020206      2.635184
  C      -7.411858     -4.128410      2.761779
  C      -7.285919     -4.987320      1.571127
  O      -8.129716     -5.077580      0.695439
  C      -2.074438     -5.935617      7.170186
  C      -0.778942     -6.275271      7.649016
  C      -0.421538     -6.072065      8.968197
  Cl      1.219353     -6.400138      9.387649
  C      -1.335534     -5.559594      9.937912
  C      -1.003152     -5.366822     11.361516
  O      -0.126912     -5.965992     11.972771
  C      -1.754097     -4.286518     12.170875
  O      -2.414317     -3.387474     11.702000
  C      -2.623994     -5.283958      9.490000
  C      -3.014673     -5.452541      8.151624
  C      -4.387247     -5.367475      7.816622
  O      -4.849210     -5.414200      6.646435
  H      -4.347225     -2.331210      0.861645
  H      -5.608173      3.788137      3.675450
  H      -4.651055      0.522136      4.888956
  H      -4.118827     -1.042001      6.297952
  H      -6.342767     -3.481250      5.935623
  H     -10.359189      0.229128      1.773842
  H      -8.799172     -2.925119      1.699584
  H      -6.321076     -5.530691      1.463354
  H      -0.017689     -6.639699      6.965227
  H      -1.537154     -4.385613     13.260409
  H      -3.378036     -4.950043     10.200198
  H      -5.128992     -5.336133      8.632959
  N      -1.847143     -3.885139      4.738903
  N      -0.874626     -3.219656      4.634916
  H       0.064966     -3.635677      4.468051
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.775653604340
  N      -3.660633     -3.587017      3.089588
  C      -3.404248     -4.359248      1.880340
  C      -2.655991     -5.638641      2.225469
  N      -3.337167     -6.377226      3.331359
  C      -4.625394     -6.974731      2.828530
  C      -5.763394     -6.608804      3.768837
  N      -5.639106     -5.219676      4.171993
  Mo     -3.757587     -4.736924      4.840255
  N      -2.418446     -6.081040      5.884109
  C      -1.581990     -6.865199      4.988912
  C      -2.482681     -7.440629      3.922989
  H      -1.117288     -7.701737      5.531726
  H      -0.763931     -6.260167      4.558454
  H      -3.155722     -8.160180      4.407265
  H      -1.928218     -7.965665      3.129778
  H      -6.736088     -6.816017      3.298166
  H      -5.720262     -7.235350      4.679389
  H      -4.811133     -6.583565      1.822532
  H      -4.511153     -8.063459      2.739439
  H      -2.774673     -3.786529      1.178859
  H      -4.345526     -4.578634      1.345768
  H      -1.635023     -5.411425      2.556246
  H      -2.590761     -6.284534      1.334319
  C      -4.077741     -2.308131      3.008340
  C      -4.405592     -1.728601      1.750726
  C      -4.844092     -0.426725      1.627615
  Cl     -5.204334      0.141692      0.044861
  C      -4.948724      0.439988      2.757709
  C      -5.492935      1.809511      2.698882
  O      -6.292930      2.210793      1.862938
  C      -5.014502      2.859988      3.723618
  O      -4.056422      2.752114      4.453902
  C      -4.589728     -0.098113      3.984191
  C      -4.206185     -1.446734      4.170371
  C      -4.093221     -1.827500      5.531171
  O      -4.002802     -2.989133      6.022234
  C      -6.613336     -4.269796      3.960587
  C      -6.821418     -3.321814      4.989738
  C      -7.648660     -2.224976      4.825739
  Cl     -7.725235     -1.099799      6.138330
  C      -8.359443     -2.019095      3.618389
  C      -9.194823     -0.837243      3.339047
  O      -9.663479     -0.076106      4.178487
  C      -9.430041     -0.410535      1.877139
  O      -8.649137     -0.603894      0.973352
  C      -8.242029     -3.019546      2.646064
  C      -7.404227     -4.128819      2.774519
  C      -7.287807     -4.990929      1.585183
  O      -8.138286     -5.088765      0.717011
  C      -2.067311     -5.947791      7.175053
  C      -0.776759     -6.297049      7.663540
  C      -0.424233     -6.098391      8.983242
  Cl      1.212391     -6.436145      9.413634
  C      -1.339369     -5.579093      9.949529
  C      -1.014213     -5.399171     11.376031
  O      -0.148993     -6.012867     11.988916
  C      -1.759375     -4.316001     12.184238
  O      -2.405326     -3.406214     11.716734
  C      -2.621903     -5.290317      9.492845
  C      -3.006871     -5.455069      8.152567
  C      -4.381121     -5.353952      7.817141
  O      -4.852004     -5.396873      6.653007
  H      -4.340897     -2.328656      0.848223
  H      -5.630409      3.787412      3.649899
  H      -4.667825      0.525739      4.871914
  H      -4.138358     -1.012576      6.270922
  H      -6.325744     -3.474311      5.942959
  H     -10.332838      0.236452      1.778611
  H      -8.791592     -2.926290      1.711582
  H      -6.341093     -5.567102      1.493883
  H      -0.013654     -6.666964      6.984614
  H      -1.551611     -4.424811     13.274944
  H      -3.377379     -4.949093     10.197846
  H      -5.116532     -5.307834      8.639421
  N      -1.899427     -3.916731      4.744863
  N      -0.958741     -3.206574      4.638951
  H      -0.019666     -3.581113      4.413553
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.779204380390
  N      -3.661514     -3.597503      3.089980
  C      -3.406010     -4.363698      1.873888
  C      -2.651153     -5.640473      2.218487
  N      -3.330945     -6.373309      3.328154
  C      -4.617021     -6.974209      2.828597
  C      -5.753415     -6.609607      3.773663
  N      -5.628759     -5.219644      4.174278
  Mo     -3.747624     -4.739015      4.840617
  N      -2.412934     -6.090655      5.885767
  C      -1.568258     -6.858654      4.985884
  C      -2.468015     -7.435125      3.917751
  H      -1.090401     -7.695162      5.517392
  H      -0.759134     -6.239599      4.556379
  H      -3.134177     -8.162870      4.399153
  H      -1.904698     -7.952732      3.125750
  H      -6.726481     -6.820871      3.305008
  H      -5.704884     -7.235760      4.684714
  H      -4.809099     -6.583753      1.823334
  H      -4.503715     -8.063036      2.736611
  H      -2.783663     -3.788694      1.168236
  H      -4.349891     -4.586738      1.345824
  H      -1.630583     -5.404860      2.545396
  H      -2.581819     -6.288264      1.329349
  C      -4.075092     -2.314808      3.003902
  C      -4.398950     -1.736856      1.744433
  C      -4.835554     -0.434807      1.614093
  Cl     -5.185640      0.128719      0.028200
  C      -4.945546      0.438154      2.741765
  C      -5.493207      1.808209      2.671872
  O      -6.291315      2.200937      1.829994
  C      -5.018649      2.862252      3.692022
  O      -4.060362      2.756955      4.424832
  C      -4.590086     -0.097650      3.970377
  C      -4.206433     -1.445039      4.160682
  C      -4.093633     -1.819657      5.527970
  O      -4.003870     -2.972095      6.035381
  C      -6.607457     -4.274091      3.962397
  C      -6.825838     -3.331249      4.995170
  C      -7.653340     -2.233688      4.838273
  Cl     -7.732548     -1.117831      6.157638
  C      -8.362918     -2.017689      3.629632
  C      -9.198922     -0.832794      3.357369
  O      -9.675977     -0.082655      4.201683
  C      -9.415733     -0.393445      1.897575
  O      -8.626349     -0.582976      0.998403
  C      -8.240838     -3.014217      2.653300
  C      -7.402176     -4.123856      2.777307
  C      -7.293839     -4.975429      1.577333
  O      -8.133610     -5.036475      0.694321
  C      -2.057441     -5.953400      7.178174
  C      -0.770940     -6.305820      7.670597
  C      -0.418184     -6.108502      8.991460
  Cl      1.216427     -6.451601      9.422879
  C      -1.334345     -5.584853      9.956916
  C      -1.011341     -5.411665     11.386376
  O      -0.151020     -6.033487     11.998563
  C      -1.754057     -4.328267     12.193510
  O      -2.395681     -3.413732     11.725678
  C      -2.614400     -5.290497      9.493778
  C      -2.995294     -5.454674      8.153019
  C      -4.371831     -5.343622      7.817878
  O      -4.851319     -5.385633      6.657587
  H      -4.333234     -2.338303      0.841920
  H      -5.636349      3.789340      3.618951
  H      -4.669819      0.527152      4.857894
  H      -4.144389     -0.988330      6.250835
  H      -6.334710     -3.488656      5.950848
  H     -10.321651      0.248961      1.789360
  H      -8.788909     -2.918124      1.717522
  H      -6.345586     -5.546362      1.471216
  H      -0.006880     -6.679827      6.992986
  H      -1.553829     -4.440429     13.286073
  H      -3.371837     -4.944152     10.195191
  H      -5.095997     -5.286874      8.650475
  N      -1.992221     -3.962674      4.768397
  N      -1.077374     -3.208940      4.691675
  H      -0.140109     -3.570669      4.433237
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.782175681420
  N      -3.667584     -3.597785      3.090446
  C      -3.412137     -4.365131      1.874195
  C      -2.652417     -5.636863      2.219158
  N      -3.329452     -6.368189      3.331798
  C      -4.617173     -6.971847      2.833993
  C      -5.755470     -6.608702      3.777930
  N      -5.635918     -5.214802      4.181151
  Mo     -3.745193     -4.734578      4.847721
  N      -2.417798     -6.093114      5.893595
  C      -1.561908     -6.844804      4.989005
  C      -2.458452     -7.427109      3.918932
  H      -1.071736     -7.677008      5.516217
  H      -0.761614     -6.212515      4.561302
  H      -3.120369     -8.161538      4.396346
  H      -1.891364     -7.936897      3.124281
  H      -6.728074     -6.822799      3.309535
  H      -5.703956     -7.235136      4.687961
  H      -4.810990     -6.580314      1.829189
  H      -4.501104     -8.060384      2.740539
  H      -2.794347     -3.786811      1.167267
  H      -4.356905     -4.594282      1.349397
  H      -1.632979     -5.395779      2.546140
  H      -2.580899     -6.288253      1.332654
  C      -4.077826     -2.312800      3.002737
  C      -4.394732     -1.741040      1.739733
  C      -4.831739     -0.437870      1.602000
  Cl     -5.165820      0.115505      0.008514
  C      -4.950812      0.437669      2.725317
  C      -5.501168      1.807057      2.652137
  O      -6.297395      2.198603      1.807569
  C      -5.036682      2.866492      3.674130
  O      -4.078897      2.767188      4.410076
  C      -4.601942     -0.094673      3.958444
  C      -4.216261     -1.439759      4.156081
  C      -4.107175     -1.807588      5.524942
  O      -4.013700     -2.964101      6.031672
  C      -6.619731     -4.271850      3.967090
  C      -6.832594     -3.325485      4.996879
  C      -7.654358     -2.222830      4.835307
  Cl     -7.721066     -1.101987      6.151758
  C      -8.361958     -2.009222      3.625189
  C      -9.192902     -0.821280      3.342846
  O      -9.678640     -0.070001      4.180788
  C      -9.400704     -0.382442      1.879580
  O      -8.604237     -0.577351      0.986475
  C      -8.245074     -3.011155      2.653111
  C      -7.412775     -4.125686      2.782284
  C      -7.308081     -4.987868      1.589073
  O      -8.145411     -5.044103      0.702215
  C      -2.058830     -5.955597      7.186244
  C      -0.771760     -6.313645      7.668918
  C      -0.413738     -6.123471      8.991607
  Cl      1.222457     -6.472043      9.409358
  C      -1.325266     -5.604129      9.963382
  C      -1.001605     -5.444056     11.395306
  O      -0.144738     -6.074826     12.003052
  C      -1.741802     -4.367240     12.216776
  O      -2.382231     -3.446392     11.757453
  C      -2.605981     -5.302641      9.506360
  C      -2.991557     -5.457332      8.165367
  C      -4.365267     -5.337536      7.833055
  O      -4.846233     -5.371974      6.669235
  H      -4.323611     -2.345877      0.839354
  H      -5.659760      3.790150      3.599709
  H      -4.687672      0.533435      4.843977
  H      -4.162207     -0.977951      6.248423
  H      -6.338569     -3.480333      5.952212
  H     -10.305102      0.260840      1.762707
  H      -8.792469     -2.916606      1.716023
  H      -6.374101     -5.586636      1.500489
  H      -0.011706     -6.685717      6.985154
  H      -1.543505     -4.491469     13.308478
  H      -3.359847     -4.956844     10.212896
  H      -5.088710     -5.278429      8.665779
  N      -1.983299     -3.937503      4.781352
  N      -1.060214     -3.187780      4.726103
  H      -0.137556     -3.537131      4.389660
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.784746417336
  N      -3.677657     -3.602410      3.103614
  C      -3.418490     -4.363586      1.882182
  C      -2.657810     -5.634532      2.224096
  N      -3.335660     -6.363508      3.339062
  C      -4.623275     -6.972346      2.843677
  C      -5.764746     -6.609969      3.785842
  N      -5.649492     -5.209938      4.184665
  Mo     -3.746802     -4.735767      4.860502
  N      -2.425308     -6.096533      5.896948
  C      -1.562204     -6.838665      4.989002
  C      -2.457969     -7.423240      3.920100
  H      -1.061813     -7.667719      5.510993
  H      -0.770692     -6.196379      4.559828
  H      -3.115940     -8.163294      4.393958
  H      -1.888153     -7.924293      3.121781
  H      -6.736288     -6.829256      3.318635
  H      -5.707967     -7.232258      4.697812
  H      -4.820717     -6.581670      1.838856
  H      -4.503493     -8.060586      2.750654
  H      -2.804574     -3.777300      1.179171
  H      -4.364369     -4.595598      1.360455
  H      -1.639748     -5.389049      2.553126
  H      -2.583474     -6.288500      1.339987
  C      -4.082585     -2.312365      3.014036
  C      -4.388998     -1.743712      1.748188
  C      -4.822526     -0.437740      1.603629
  Cl     -5.140566      0.105879      0.002936
  C      -4.949029      0.439618      2.722665
  C      -5.496270      1.810728      2.644935
  O      -6.282440      2.205085      1.792060
  C      -5.040691      2.872112      3.670487
  O      -4.085755      2.773138      4.411947
  C      -4.610666     -0.091748      3.960067
  C      -4.228061     -1.435884      4.163871
  C      -4.122930     -1.800967      5.533332
  O      -4.028129     -2.965767      6.029112
  C      -6.637536     -4.271850      3.957319
  C      -6.852887     -3.322492      4.983343
  C      -7.672171     -2.217511      4.815823
  Cl     -7.737705     -1.094201      6.130511
  C      -8.374245     -2.007843      3.602288
  C      -9.203260     -0.819183      3.310083
  O      -9.697647     -0.068122      4.142791
  C      -9.394143     -0.378609      1.843752
  O      -8.583246     -0.573551      0.962491
  C      -8.254939     -3.013537      2.634246
  C      -7.425168     -4.130224      2.769322
  C      -7.320469     -4.998148      1.579266
  O      -8.147427     -5.036059      0.680518
  C      -2.055933     -5.952803      7.190622
  C      -0.765248     -6.308816      7.658458
  C      -0.397899     -6.124557      8.982424
  Cl      1.241460     -6.473368      9.380900
  C      -1.303891     -5.613737      9.962454
  C      -0.972692     -5.464489     11.395556
  O      -0.110369     -6.098277     11.991888
  C      -1.708962     -4.395978     12.233385
  O      -2.351345     -3.470544     11.783532
  C      -2.588424     -5.311256      9.516427
  C      -2.982648     -5.458495      8.176880
  C      -4.355249     -5.331061      7.851405
  O      -4.838145     -5.357815      6.685040
  H      -4.314573     -2.348465      0.847919
  H      -5.660402      3.797656      3.591844
  H      -4.701354      0.538561      4.844324
  H      -4.179146     -0.977289      6.261847
  H      -6.362695     -3.475413      5.941540
  H     -10.290392      0.273713      1.715423
  H      -8.798875     -2.922240      1.694047
  H      -6.394925     -5.611284      1.499127
  H      -0.009551     -6.675450      6.967062
  H      -1.502193     -4.524437     13.322859
  H      -3.337128     -4.968498     10.230661
  H      -5.074871     -5.269826      8.686701
  N      -1.992484     -3.922888      4.811697
  N      -1.054698     -3.186321      4.809223
  H      -0.155637     -3.537224      4.405915
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.786715219911
  N      -3.687870     -3.599064      3.111958
  C      -3.427245     -4.357725      1.889467
  C      -2.665183     -5.627798      2.228126
  N      -3.339413     -6.357893      3.344327
  C      -4.629170     -6.967425      2.854931
  C      -5.769046     -6.606991      3.800505
  N      -5.658710     -5.205005      4.194166
  Mo     -3.745117     -4.733931      4.870728
  N      -2.430376     -6.103405      5.901541
  C      -1.565968     -6.839074      4.988902
  C      -2.459789     -7.420079      3.918532
  H      -1.061021     -7.668960      5.504917
  H      -0.778642     -6.190919      4.561612
  H      -3.116576     -8.163760      4.387881
  H      -1.889724     -7.914570      3.116498
  H      -6.740932     -6.831198      3.336700
  H      -5.706114     -7.226337      4.713934
  H      -4.830885     -6.576249      1.851069
  H      -4.507057     -8.055184      2.760994
  H      -2.816368     -3.767948      1.187325
  H      -4.374386     -4.591325      1.370772
  H      -1.647381     -5.380930      2.557292
  H      -2.591340     -6.282625      1.344846
  C      -4.087327     -2.307343      3.020419
  C      -4.386491     -1.738543      1.752536
  C      -4.816294     -0.431479      1.604902
  Cl     -5.123986      0.110829      0.001405
  C      -4.947784      0.445805      2.721670
  C      -5.492005      1.817239      2.641561
  O      -6.270548      2.214091      1.782986
  C      -5.043493      2.877042      3.672036
  O      -4.094482      2.775648      4.420144
  C      -4.617865     -0.085728      3.961144
  C      -4.237909     -1.430131      4.167961
  C      -4.137977     -1.793737      5.536673
  O      -4.042112     -2.959030      6.028845
  C      -6.646880     -4.270999      3.955404
  C      -6.862948     -3.315202      4.975461
  C      -7.679331     -2.209624      4.798130
  Cl     -7.746607     -1.076454      6.104675
  C      -8.375913     -2.007148      3.581358
  C      -9.201438     -0.819199      3.278630
  O      -9.702599     -0.065791      4.104984
  C      -9.376810     -0.381529      1.809378
  O      -8.564473     -0.594911      0.934436
  C      -8.256125     -3.018147      2.619825
  C      -7.430341     -4.136957      2.764145
  C      -7.327044     -5.015429      1.582417
  O      -8.145324     -5.046153      0.675531
  C      -2.051953     -5.955863      7.193414
  C      -0.758519     -6.311222      7.653117
  C      -0.385589     -6.131275      8.976627
  Cl      1.255170     -6.480988      9.366408
  C      -1.287321     -5.625288      9.961217
  C      -0.951253     -5.484310     11.394086
  O      -0.087604     -6.122833     11.982767
  C      -1.683956     -4.420806     12.241711
  O      -2.331782     -3.496202     11.799145
  C      -2.573172     -5.319294      9.522615
  C      -2.973648     -5.460862      8.184133
  C      -4.345969     -5.321390      7.864879
  O      -4.831395     -5.340069      6.700127
  H      -4.310612     -2.342202      0.852294
  H      -5.666293      3.800334      3.596580
  H      -4.712909      0.545302      4.844181
  H      -4.197138     -0.973447      6.268203
  H      -6.375780     -3.463432      5.935539
  H     -10.277827      0.260261      1.664590
  H      -8.797072     -2.931615      1.677571
  H      -6.413827     -5.647592      1.517292
  H      -0.005396     -6.675044      6.958362
  H      -1.481136     -4.559946     13.330222
  H      -3.317043     -4.976447     10.241495
  H      -5.063726     -5.255676      8.701042
  N      -1.997941     -3.921416      4.830148
  N      -1.056891     -3.188989      4.861512
  H      -0.181395     -3.508365      4.390172
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.788406208803
  N      -3.696808     -3.597361      3.124369
  C      -3.429976     -4.351719      1.900332
  C      -2.667626     -5.621988      2.235446
  N      -3.341077     -6.354986      3.349707
  C      -4.630587     -6.965325      2.862023
  C      -5.771129     -6.607738      3.809045
  N      -5.668456     -5.204340      4.196595
  Mo     -3.744829     -4.737842      4.880805
  N      -2.436039     -6.111010      5.902494
  C      -1.569408     -6.843608      4.988981
  C      -2.460502     -7.420687      3.916906
  H      -1.062251     -7.673841      5.502223
  H      -0.784625     -6.191133      4.563985
  H      -3.116641     -8.167543      4.381643
  H      -1.889910     -7.908651      3.111574
  H      -6.742140     -6.838791      3.346931
  H      -5.702345     -7.223547      4.724344
  H      -4.834007     -6.573262      1.858877
  H      -4.505706     -8.052487      2.767148
  H      -2.820072     -3.757242      1.202064
  H      -4.377052     -4.586079      1.382120
  H      -1.650891     -5.374570      2.567863
  H      -2.592535     -6.275893      1.351919
  C      -4.091494     -2.304613      3.027584
  C      -4.379849     -1.734867      1.756940
  C      -4.806476     -0.427592      1.605617
  Cl     -5.100865      0.114737     -0.000693
  C      -4.946707      0.449835      2.720348
  C      -5.488117      1.821389      2.634936
  O      -6.257044      2.218843      1.768053
  C      -5.051322      2.879517      3.671519
  O      -4.103340      2.782039      4.420472
  C      -4.629283     -0.082039      3.962582
  C      -4.251753     -1.426958      4.171976
  C      -4.160497     -1.793722      5.538432
  O      -4.064261     -2.961339      6.020521
  C      -6.655045     -4.274155      3.946784
  C      -6.867844     -3.312080      4.962590
  C      -7.680902     -2.205585      4.780413
  Cl     -7.745496     -1.064083      6.080220
  C      -8.376776     -2.007617      3.563302
  C      -9.199013     -0.818980      3.257264
  O      -9.707113     -0.068476      4.082451
  C      -9.368889     -0.384226      1.787011
  O      -8.540974     -0.579485      0.923461
  C      -8.261710     -3.023107      2.607086
  C      -7.440347     -4.145113      2.755272
  C      -7.350238     -5.032346      1.579913
  O      -8.164394     -5.049766      0.669076
  C      -2.048403     -5.956446      7.192532
  C      -0.750919     -6.304309      7.644911
  C      -0.373504     -6.127592      8.967824
  Cl      1.270008     -6.470563      9.350534
  C      -1.273981     -5.630480      9.956169
  C      -0.932646     -5.495172     11.388700
  O      -0.066143     -6.136583     11.969486
  C      -1.666302     -4.439605     12.244698
  O      -2.307510     -3.508386     11.808161
  C      -2.562778     -5.327536      9.524304
  C      -2.967992     -5.465397      8.186965
  C      -4.341393     -5.317735      7.872345
  O      -4.825645     -5.326912      6.709330
  H      -4.299820     -2.336076      0.855981
  H      -5.669269      3.804871      3.586655
  H      -4.732433      0.548566      4.844466
  H      -4.226327     -0.980757      6.277354
  H      -6.381043     -3.457935      5.922831
  H     -10.252240      0.281779      1.644940
  H      -8.804690     -2.940675      1.666021
  H      -6.452566     -5.685140      1.520992
  H       0.001976     -6.662295      6.947470
  H      -1.449209     -4.576176     13.330447
  H      -3.303742     -4.988399     10.247311
  H      -5.059524     -5.250098      8.707769
  N      -2.001458     -3.927410      4.857597
  N      -1.054739     -3.204652      4.939374
  H      -0.197735     -3.489406      4.417431
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.789895132304
  N      -3.707835     -3.591652      3.139138
  C      -3.437356     -4.344144      1.913983
  C      -2.675252     -5.614806      2.244455
  N      -3.347923     -6.351624      3.356025
  C      -4.638192     -6.960237      2.870020
  C      -5.774380     -6.607293      3.823105
  N      -5.678275     -5.203847      4.205732
  Mo     -3.745869     -4.740779      4.893648
  N      -2.440610     -6.118564      5.903890
  C      -1.574090     -6.849446      4.988675
  C      -2.466411     -7.421404      3.915350
  H      -1.066578     -7.680843      5.499871
  H      -0.789511     -6.195072      4.565820
  H      -3.122162     -8.170653      4.376683
  H      -1.897529     -7.904346      3.106014
  H      -6.746079     -6.845449      3.365806
  H      -5.696932     -7.221573      4.738799
  H      -4.845270     -6.564619      1.869046
  H      -4.512609     -8.046902      2.771278
  H      -2.827357     -3.747884      1.217597
  H      -4.384441     -4.577681      1.395803
  H      -1.658676     -5.368765      2.578680
  H      -2.600667     -6.265867      1.358865
  C      -4.097309     -2.298633      3.034572
  C      -4.375577     -1.729034      1.760775
  C      -4.797871     -0.421585      1.605281
  Cl     -5.081254      0.121038     -0.003007
  C      -4.944948      0.458187      2.718218
  C      -5.482947      1.830515      2.626389
  O      -6.239404      2.229441      1.749240
  C      -5.051996      2.888586      3.664860
  O      -4.112959      2.788913      4.424297
  C      -4.638781     -0.072975      3.963152
  C      -4.264759     -1.418872      4.174716
  C      -4.182702     -1.791116      5.538422
  O      -4.087871     -2.961192      6.012099
  C      -6.662278     -4.276642      3.944193
  C      -6.879407     -3.309724      4.955877
  C      -7.689272     -2.203192      4.766381
  Cl     -7.760890     -1.056498      6.061678
  C      -8.378665     -2.007397      3.545081
  C      -9.197033     -0.818471      3.232663
  O      -9.708901     -0.066092      4.054146
  C      -9.343870     -0.379165      1.761818
  O      -8.517285     -0.596075      0.902408
  C      -8.261691     -3.026020      2.593423
  C      -7.445104     -4.151058      2.748887
  C      -7.361896     -5.044141      1.577908
  O      -8.167574     -5.048199      0.659121
  C      -2.043116     -5.958463      7.191342
  C      -0.741219     -6.298089      7.635813
  C      -0.357967     -6.124693      8.957456
  Cl      1.289253     -6.459089      9.332280
  C      -1.256901     -5.637509      9.951340
  C      -0.909452     -5.508522     11.383426
  O      -0.035951     -6.148693     11.954857
  C      -1.638686     -4.455884     12.246020
  O      -2.291666     -3.529942     11.816469
  C      -2.549231     -5.338187      9.526368
  C      -2.959614     -5.472665      8.190580
  C      -4.335376     -5.318417      7.881387
  O      -4.820692     -5.315792      6.720891
  H      -4.292484     -2.330046      0.859968
  H      -5.675199      3.810683      3.581735
  H      -4.748383      0.557705      4.843987
  H      -4.257835     -0.984647      6.284026
  H      -6.398730     -3.454914      5.919039
  H     -10.235095      0.272526      1.602236
  H      -8.800881     -2.946129      1.649970
  H      -6.479930     -5.717798      1.529097
  H       0.010968     -6.649740      6.934131
  H      -1.426625     -4.603506     13.331442
  H      -3.287787     -5.003837     10.253811
  H      -5.052774     -5.250880      8.717552
  N      -1.998491     -3.936983      4.885332
  N      -1.048951     -3.222797      5.009106
  H      -0.205332     -3.460795      4.442582
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.791103621485
  N      -3.719573     -3.581898      3.150227
  C      -3.448208     -4.336056      1.925482
  C      -2.685399     -5.605852      2.251904
  N      -3.356803     -6.346748      3.360589
  C      -4.649116     -6.951310      2.876481
  C      -5.776276     -6.606185      3.840492
  N      -5.684419     -5.204246      4.223388
  Mo     -3.746322     -4.739748      4.906740
  N      -2.443059     -6.127161      5.908439
  C      -1.579608     -6.856180      4.988792
  C      -2.475514     -7.420612      3.912895
  H      -1.074294     -7.690920      5.496782
  H      -0.792457     -6.202631      4.569290
  H      -3.131889     -8.171544      4.370723
  H      -1.909470     -7.900076      3.099549
  H      -6.750627     -6.849938      3.391131
  H      -5.687744     -7.222907      4.753590
  H      -4.861685     -6.548342      1.879706
  H      -4.524392     -8.037401      2.769386
  H      -2.837593     -3.741316      1.228164
  H      -4.395054     -4.568511      1.406495
  H      -1.668344     -5.361795      2.585970
  H      -2.612234     -6.253170      1.363214
  C      -4.104605     -2.289609      3.037579
  C      -4.373061     -1.721401      1.760302
  C      -4.790164     -0.413488      1.600189
  Cl     -5.059244      0.129986     -0.010099
  C      -4.943787      0.469535      2.711423
  C      -5.477367      1.843319      2.613559
  O      -6.226171      2.243871      1.730641
  C      -5.056355      2.898697      3.658677
  O      -4.119707      2.800532      4.421329
  C      -4.648730     -0.060409      3.959136
  C      -4.278215     -1.406802      4.173123
  C      -4.206585     -1.782953      5.534992
  O      -4.113013     -2.953245      6.008175
  C      -6.666731     -4.279033      3.953180
  C      -6.893338     -3.306973      4.958628
  C      -7.700298     -2.201181      4.757492
  Cl     -7.783663     -1.048721      6.047469
  C      -8.378618     -2.008729      3.528729
  C      -9.192538     -0.820677      3.203045
  O      -9.719150     -0.067979      4.014893
  C      -9.322852     -0.388514      1.728728
  O      -8.487211     -0.609519      0.878997
  C      -8.254490     -3.032078      2.583540
  C      -7.442430     -4.158897      2.752034
  C      -7.357685     -5.060983      1.588096
  O      -8.147005     -5.054131      0.654786
  C      -2.037528     -5.965688      7.192858
  C      -0.732407     -6.301151      7.630217
  C      -0.343305     -6.131354      8.950450
  Cl      1.307094     -6.460177      9.317170
  C      -1.239514     -5.651537      9.950789
  C      -0.887223     -5.528815     11.382277
  O      -0.014209     -6.173818     11.948956
  C      -1.617561     -4.483386     12.252299
  O      -2.268702     -3.552978     11.829552
  C      -2.534206     -5.352779      9.531706
  C      -2.949201     -5.482769      8.197260
  C      -4.326345     -5.321167      7.893846
  O      -4.817114     -5.306497      6.736032
  H      -4.285789     -2.324558      0.861251
  H      -5.678074      3.821389      3.568924
  H      -4.763861      0.570837      4.839066
  H      -4.293548     -0.978391      6.281834
  H      -6.421063     -3.449278      5.926238
  H     -10.210353      0.265694      1.558043
  H      -8.785414     -2.956208      1.634860
  H      -6.488432     -5.752501      1.556656
  H       0.017543     -6.648250      6.923579
  H      -1.397375     -4.634810     13.335752
  H      -3.270481     -5.021622     10.263112
  H      -5.040504     -5.256159      8.733093
  N      -1.999431     -3.942658      4.907513
  N      -1.057168     -3.222156      5.050535
  H      -0.227131     -3.395235      4.441182
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.792063079012
  N      -3.725006     -3.578656      3.161206
  C      -3.444294     -4.333452      1.936707
  C      -2.683348     -5.603627      2.262662
  N      -3.361574     -6.347719      3.364629
  C      -4.650858     -6.949905      2.873601
  C      -5.774929     -6.612705      3.842694
  N      -5.688146     -5.211261      4.227862
  Mo     -3.747986     -4.745085      4.917470
  N      -2.445952     -6.135483      5.908431
  C      -1.583543     -6.868042      4.990008
  C      -2.482455     -7.426470      3.913113
  H      -1.083673     -7.704984      5.499841
  H      -0.791849     -6.218569      4.572451
  H      -3.140382     -8.177500      4.368562
  H      -1.917794     -7.903991      3.097655
  H      -6.750419     -6.863114      3.398914
  H      -5.676523     -7.231477      4.753243
  H      -4.862714     -6.539133      1.880197
  H      -4.526041     -8.035368      2.758083
  H      -2.829113     -3.738672      1.243484
  H      -4.388110     -4.564412      1.411597
  H      -1.667791     -5.361283      2.602425
  H      -2.606319     -6.246759      1.371083
  C      -4.107762     -2.286830      3.034829
  C      -4.360476     -1.722237      1.752289
  C      -4.775552     -0.414883      1.583961
  Cl     -5.025522      0.124354     -0.030589
  C      -4.944256      0.472612      2.691543
  C      -5.476087      1.846986      2.582445
  O      -6.208525      2.247726      1.686073
  C      -5.069977      2.903660      3.632004
  O      -4.146872      2.804735      4.411577
  C      -4.666840     -0.054064      3.944376
  C      -4.297986     -1.399577      4.163553
  C      -4.244451     -1.782430      5.523121
  O      -4.152041     -2.957029      5.988464
  C      -6.669862     -4.286164      3.954359
  C      -6.902387     -3.318298      4.963269
  C      -7.704779     -2.209359      4.765710
  Cl     -7.793101     -1.066008      6.063802
  C      -8.374719     -2.004984      3.533392
  C      -9.181540     -0.811628      3.209003
  O      -9.716023     -0.064150      4.020558
  C      -9.292057     -0.367577      1.736701
  O      -8.444789     -0.581109      0.895806
  C      -8.249072     -3.024785      2.584926
  C      -7.443699     -4.157377      2.751397
  C      -7.371416     -5.055750      1.583016
  O      -8.160641     -5.033263      0.649069
  C      -2.033178     -5.967693      7.191192
  C      -0.723802     -6.292069      7.620723
  C      -0.329324     -6.123319      8.940149
  Cl      1.325282     -6.439438      9.297387
  C      -1.225339     -5.654575      9.946527
  C      -0.868083     -5.533779     11.377582
  O       0.011997     -6.173912     11.938622
  C      -1.600089     -4.493338     12.251698
  O      -2.268252     -3.572701     11.832956
  C      -2.524258     -5.363769      9.533205
  C      -2.942680     -5.492129      8.200257
  C      -4.321208     -5.329392      7.900326
  O      -4.814088     -5.303027      6.743094
  H      -4.263242     -2.327419      0.855517
  H      -5.699713      3.821122      3.541505
  H      -4.795006      0.577350      4.822700
  H      -4.350489     -0.983710      6.273726
  H      -6.436024     -3.468556      5.932819
  H     -10.168004      0.301961      1.564421
  H      -8.775652     -2.943395      1.634002
  H      -6.531205     -5.781792      1.561413
  H       0.024938     -6.632178      6.908855
  H      -1.384897     -4.652139     13.335336
  H      -3.260082     -5.039290     10.268494
  H      -5.033005     -5.272192      8.742099
  N      -2.003620     -3.945627      4.943539
  N      -1.070278     -3.221308      5.123251
  H      -0.245842     -3.338544      4.491158
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.792822595129
  N      -3.733975     -3.573359      3.170421
  C      -3.445100     -4.330990      1.947961
  C      -2.686380     -5.601429      2.275603
  N      -3.371482     -6.348631      3.370679
  C      -4.657684     -6.947851      2.872676
  C      -5.777027     -6.620910      3.849321
  N      -5.694015     -5.220458      4.238690
  Mo     -3.754727     -4.747003      4.929867
  N      -2.451496     -6.142723      5.909777
  C      -1.591469     -6.877554      4.990797
  C      -2.494916     -7.431336      3.915886
  H      -1.096280     -7.716690      5.501819
  H      -0.795928     -6.232472      4.573619
  H      -3.153855     -8.181572      4.371187
  H      -1.933172     -7.908554      3.098176
  H      -6.755001     -6.876814      3.413954
  H      -5.666617     -7.242821      4.756370
  H      -4.869743     -6.526703      1.883982
  H      -4.532227     -8.032179      2.745760
  H      -2.824236     -3.738155      1.257988
  H      -4.385440     -4.559735      1.415666
  H      -1.672324     -5.360930      2.621024
  H      -2.604850     -6.240554      1.381338
  C      -4.114468     -2.282501      3.031295
  C      -4.350574     -1.719998      1.744206
  C      -4.761329     -0.412222      1.569412
  Cl     -4.989897      0.125578     -0.048446
  C      -4.943851      0.478352      2.673625
  C      -5.470595      1.854342      2.554119
  O      -6.186919      2.256955      1.645780
  C      -5.078813      2.911005      3.609455
  O      -4.153195      2.820148      4.387342
  C      -4.686272     -0.046708      3.931068
  C      -4.320631     -1.391930      4.154662
  C      -4.287315     -1.781182      5.511665
  O      -4.196797     -2.959311      5.970690
  C      -6.676576     -4.296238      3.960917
  C      -6.929609     -3.340408      4.976348
  C      -7.729318     -2.229900      4.779320
  Cl     -7.841982     -1.103126      6.090263
  C      -8.377523     -2.009387      3.537985
  C      -9.176657     -0.811486      3.212262
  O      -9.722400     -0.069919      4.021601
  C      -9.250727     -0.346303      1.743920
  O      -8.394766     -0.566913      0.913233
  C      -8.237594     -3.020440      2.582458
  C      -7.437560     -4.157015      2.750191
  C      -7.361678     -5.047599      1.575277
  O      -8.125326     -4.992526      0.621183
  C      -2.031719     -5.971534      7.190448
  C      -0.718476     -6.289072      7.611728
  C      -0.318057     -6.122138      8.929922
  Cl      1.339889     -6.429539      9.277753
  C      -1.211534     -5.661927      9.942761
  C      -0.847105     -5.545033     11.372518
  O       0.037237     -6.185247     11.926729
  C      -1.577054     -4.509315     12.254058
  O      -2.233060     -3.577262     11.840786
  C      -2.514317     -5.376637      9.536528
  C      -2.937786     -5.502384      8.205232
  C      -4.317423     -5.339624      7.910380
  O      -4.814834     -5.301409      6.754528
  H      -4.243092     -2.326665      0.849734
  H      -5.694100      3.835686      3.495926
  H      -4.826970      0.584180      4.807878
  H      -4.414163     -0.987977      6.264679
  H      -6.479212     -3.502079      5.951609
  H     -10.126585      0.319607      1.557264
  H      -8.749865     -2.930290      1.624464
  H      -6.536772     -5.790130      1.561042
  H       0.027239     -6.624021      6.894092
  H      -1.333181     -4.655964     13.333330
  H      -3.248514     -5.058779     10.276322
  H      -5.025626     -5.291550      8.755612
  N      -2.007943     -3.937482      4.979752
  N      -1.087059     -3.203596      5.180291
  H      -0.273996     -3.261613      4.525371
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.793468362831
  N      -3.745578     -3.566241      3.175582
  C      -3.450080     -4.328054      1.956853
  C      -2.694183     -5.598440      2.288682
  N      -3.385844     -6.346757      3.378062
  C      -4.671223     -6.940484      2.875240
  C      -5.782882     -6.625889      3.863358
  N      -5.700038     -5.227647      4.259977
  Mo     -3.762699     -4.742230      4.943256
  N      -2.456811     -6.147661      5.912908
  C      -1.603007     -6.884240      4.990011
  C      -2.513629     -7.433764      3.920055
  H      -1.111229     -7.726206      5.499995
  H      -0.804835     -6.243658      4.570913
  H      -3.174009     -8.181371      4.377657
  H      -1.957483     -7.913071      3.099609
  H      -6.765182     -6.883411      3.438874
  H      -5.658981     -7.253160      4.765120
  H      -4.886458     -6.505600      1.893293
  H      -4.545874     -8.023030      2.733057
  H      -2.823116     -3.738641      1.269197
  H      -4.386816     -4.554361      1.417126
  H      -1.681418     -5.359770      2.639042
  H      -2.608443     -6.235269      1.392971
  C      -4.124779     -2.277218      3.025504
  C      -4.342542     -1.716054      1.734164
  C      -4.745860     -0.406844      1.553062
  Cl     -4.946877      0.131286     -0.068132
  C      -4.941941      0.485746      2.653477
  C      -5.457806      1.865017      2.524935
  O      -6.151884      2.275194      1.603070
  C      -5.077363      2.918311      3.588323
  O      -4.173468      2.815975      4.389932
  C      -4.706804     -0.038550      3.915324
  C      -4.346095     -1.383905      4.144314
  C      -4.332395     -1.775627      5.499837
  O      -4.242553     -2.954316      5.957680
  C      -6.685221     -4.305688      3.977814
  C      -6.962655     -3.359430      4.995112
  C      -7.758103     -2.247269      4.789295
  Cl     -7.899772     -1.130229      6.105931
  C      -8.378105     -2.016484      3.535687
  C      -9.166014     -0.814548      3.198967
  O      -9.732798     -0.078371      3.998612
  C      -9.212281     -0.345762      1.730136
  O      -8.334347     -0.553409      0.919509
  C      -8.219890     -3.022600      2.577852
  C      -7.426321     -4.162150      2.756186
  C      -7.337802     -5.054878      1.583139
  O      -8.058712     -4.968214      0.598607
  C      -2.028254     -5.976394      7.190361
  C      -0.711691     -6.294164      7.601834
  C      -0.302645     -6.129287      8.917580
  Cl      1.357696     -6.435542      9.253894
  C      -1.189344     -5.672443      9.937821
  C      -0.815298     -5.559995     11.365033
  O       0.073012     -6.201323     11.911495
  C      -1.537034     -4.524696     12.254287
  O      -2.210777     -3.601773     11.849186
  C      -2.494875     -5.386450      9.541289
  C      -2.927102     -5.508756      8.212439
  C      -4.307464     -5.343068      7.926552
  O      -4.813649     -5.294429      6.774128
  H      -4.223443     -2.324050      0.842227
  H      -5.700771      3.838256      3.481683
  H      -4.858392      0.592850      4.789996
  H      -4.479036     -0.984940      6.251794
  H      -6.530538     -3.526771      5.977569
  H     -10.070840      0.340279      1.536929
  H      -8.713003     -2.927525      1.610361
  H      -6.524837     -5.810505      1.588146
  H       0.027957     -6.628027      6.877634
  H      -1.301276     -4.685042     13.333335
  H      -3.224237     -5.071142     10.286836
  H      -5.009300     -5.301721      8.777339
  N      -2.022105     -3.918595      5.011594
  N      -1.119476     -3.163574      5.215834
  H      -0.325468     -3.162148      4.536775
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.794133986645
  N      -3.747546     -3.566176      3.176068
  C      -3.433750     -4.327360      1.960907
  C      -2.682719     -5.597977      2.301384
  N      -3.389542     -6.345921      3.380994
  C      -4.670275     -6.933585      2.863945
  C      -5.782609     -6.632809      3.855522
  N      -5.700333     -5.237745      4.265960
  Mo     -3.767718     -4.740261      4.950699
  N      -2.462002     -6.152070      5.912867
  C      -1.611327     -6.892285      4.990323
  C      -2.525575     -7.438969      3.923226
  H      -1.123537     -7.736058      5.501379
  H      -0.810880     -6.255144      4.570190
  H      -3.189795     -8.182748      4.381552
  H      -1.972075     -7.920920      3.102384
  H      -6.766599     -6.888661      3.434657
  H      -5.650908     -7.267794      4.750665
  H      -4.882401     -6.483114      1.888480
  H      -4.543672     -8.013714      2.705078
  H      -2.797441     -3.736762      1.283010
  H      -4.362731     -4.552509      1.407392
  H      -1.674346     -5.359600      2.664465
  H      -2.585775     -6.233814      1.406060
  C      -4.131296     -2.279916      3.013968
  C      -4.325676     -1.721446      1.717652
  C      -4.728449     -0.413155      1.526724
  Cl     -4.897350      0.120221     -0.099908
  C      -4.949352      0.480664      2.621035
  C      -5.458148      1.861524      2.480067
  O      -6.129240      2.275323      1.543020
  C      -5.108248      2.910374      3.558481
  O      -4.218491      2.809141      4.376058
  C      -4.742570     -0.041870      3.888573
  C      -4.381383     -1.385351      4.126290
  C      -4.392477     -1.778711      5.480931
  O      -4.298605     -2.958728      5.934444
  C      -6.691037     -4.317116      3.989719
  C      -6.977401     -3.384611      5.016653
  C      -7.762626     -2.263638      4.816197
  Cl     -7.911368     -1.162750      6.145467
  C      -8.362812     -2.011058      3.557288
  C      -9.131467     -0.796192      3.222340
  O      -9.706501     -0.064516      4.020093
  C      -9.149585     -0.312729      1.757323
  O      -8.264768     -0.528978      0.956531
  C      -8.201006     -3.006893      2.589493
  C      -7.420129     -4.155949      2.763532
  C      -7.339449     -5.044982      1.586433
  O      -8.053683     -4.942112      0.598470
  C      -2.027166     -5.978978      7.189110
  C      -0.708172     -6.295935      7.592847
  C      -0.292385     -6.132316      8.907050
  Cl      1.369938     -6.436996      9.232694
  C      -1.174608     -5.678508      9.932448
  C      -0.793266     -5.566730     11.357957
  O       0.094189     -6.212066     11.901030
  C      -1.516872     -4.538069     12.253460
  O      -2.196874     -3.617665     11.852916
  C      -2.482350     -5.393171      9.543461
  C      -2.920991     -5.512730      8.216373
  C      -4.301197     -5.344246      7.936388
  O      -4.810992     -5.287717      6.785762
  H      -4.186783     -2.329105      0.828234
  H      -5.728065      3.831255      3.439698
  H      -4.914553      0.589498      4.759682
  H      -4.564662     -0.992547      6.232096
  H      -6.552874     -3.563879      6.000630
  H      -9.999267      0.381719      1.554690
  H      -8.682672     -2.897540      1.617505
  H      -6.579909     -5.853130      1.617784
  H       0.027346     -6.628482      6.863841
  H      -1.276593     -4.698997     13.331401
  H      -3.208037     -5.079551     10.293498
  H      -4.999029     -5.309009      8.790742
  N      -2.054244     -3.897635      5.050972
  N      -1.174944     -3.117976      5.273936
  H      -0.392687     -3.069991      4.582841
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.794759065284
  N      -3.745876     -3.576024      3.157198
  C      -3.406950     -4.340497      1.951934
  C      -2.661003     -5.608520      2.311153
  N      -3.385261     -6.352257      3.381174
  C      -4.659614     -6.935233      2.847224
  C      -5.776958     -6.650060      3.838418
  N      -5.699802     -5.257385      4.262505
  Mo     -3.776923     -4.738108      4.947732
  N      -2.472147     -6.153883      5.914826
  C      -1.619644     -6.896170      4.995819
  C      -2.531973     -7.447599      3.931817
  H      -1.132285     -7.737677      5.511084
  H      -0.819853     -6.259469      4.574192
  H      -3.201428     -8.185058      4.392737
  H      -1.979371     -7.936587      3.114464
  H      -6.760830     -6.906391      3.419416
  H      -5.639504     -7.291188      4.728289
  H      -4.866355     -6.469163      1.878321
  H      -4.527684     -8.012266      2.672169
  H      -2.757249     -3.750970      1.285835
  H      -4.323699     -4.566873      1.378806
  H      -1.659336     -5.367911      2.690829
  H      -2.547907     -6.248050      1.420297
  C      -4.134674     -2.293456      2.982272
  C      -4.305283     -1.739387      1.680465
  C      -4.706591     -0.432202      1.477902
  Cl     -4.848350      0.093962     -0.153919
  C      -4.951023      0.464199      2.563495
  C      -5.452333      1.845808      2.408270
  O      -6.090665      2.263914      1.450491
  C      -5.122122      2.896542      3.491717
  O      -4.247868      2.796194      4.325604
  C      -4.772703     -0.054505      3.836725
  C      -4.413026     -1.396411      4.086587
  C      -4.452462     -1.784929      5.440701
  O      -4.358542     -2.963820      5.895332
  C      -6.700113     -4.338180      4.003082
  C      -7.016694     -3.452458      5.061176
  C      -7.801868     -2.326204      4.886604
  Cl     -7.989724     -1.281200      6.255120
  C      -8.367311     -2.023568      3.623749
  C      -9.123483     -0.794339      3.315305
  O      -9.714779     -0.089519      4.125253
  C      -9.082056     -0.245469      1.873186
  O      -8.167183     -0.432318      1.098945
  C      -8.180713     -2.979114      2.620950
  C      -7.404349     -4.134319      2.768130
  C      -7.308915     -4.983790      1.563120
  O      -7.984079     -4.821718      0.556001
  C      -2.035878     -5.978699      7.190184
  C      -0.715936     -6.298024      7.592034
  C      -0.297691     -6.133387      8.904959
  Cl      1.365084     -6.439907      9.227548
  C      -1.177101     -5.677617      9.931284
  C      -0.792658     -5.566093     11.355645
  O       0.096637     -6.211250     11.896069
  C      -1.507418     -4.530997     12.251300
  O      -2.181262     -3.606587     11.850450
  C      -2.484785     -5.390277      9.545400
  C      -2.926834     -5.509617      8.218985
  C      -4.305994     -5.338684      7.941130
  O      -4.815550     -5.278982      6.791212
  H      -4.148103     -2.348606      0.795396
  H      -5.739711      3.817181      3.361737
  H      -4.966096      0.578672      4.701756
  H      -4.651626     -1.001605      6.187895
  H      -6.611198     -3.666760      6.046028
  H      -9.919259      0.463224      1.668743
  H      -8.639750     -2.832180      1.643124
  H      -6.586318     -5.822992      1.594899
  H       0.017588     -6.631687      6.862030
  H      -1.253849     -4.682207     13.327408
  H      -3.207985     -5.074857     10.296842
  H      -5.004078     -5.303670      8.795322
  N      -2.082797     -3.863496      5.080779
  N      -1.227970     -3.055786      5.304910
  H      -0.465297     -2.961428      4.597554
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.795275576118
  N      -3.749641     -3.579975      3.150184
  C      -3.387461     -4.341110      1.950695
  C      -2.652606     -5.611113      2.323264
  N      -3.393270     -6.348698      3.386731
  C      -4.665017     -6.926979      2.842970
  C      -5.783477     -6.656593      3.837490
  N      -5.708367     -5.265936      4.271736
  Mo     -3.790943     -4.729286      4.953575
  N      -2.485403     -6.149461      5.916698
  C      -1.635506     -6.895305      4.997622
  C      -2.551237     -7.449469      3.940675
  H      -1.145247     -7.734393      5.513798
  H      -0.839631     -6.257855      4.570149
  H      -3.226039     -8.178687      4.406821
  H      -2.004558     -7.946389      3.124171
  H      -6.768139     -6.909875      3.419783
  H      -5.641048     -7.303362      4.722526
  H      -4.874052     -6.446466      1.881864
  H      -4.527694     -8.000812      2.652512
  H      -2.723772     -3.749577      1.300318
  H      -4.292550     -4.563897      1.358253
  H      -1.656201     -5.371811      2.717326
  H      -2.528657     -6.254855      1.437013
  C      -4.141663     -2.299619      2.967708
  C      -4.289066     -1.746350      1.662557
  C      -4.680969     -0.437627      1.451107
  Cl     -4.802196      0.081632     -0.185120
  C      -4.936569      0.462404      2.529907
  C      -5.409436      1.852633      2.365128
  O      -6.006957      2.287760      1.388753
  C      -5.100905      2.892255      3.465697
  O      -4.234983      2.787294      4.307438
  C      -4.792483     -0.058312      3.806644
  C      -4.444646     -1.402400      4.065555
  C      -4.511247     -1.789434      5.417844
  O      -4.416696     -2.970450      5.867788
  C      -6.718243     -4.352650      4.014633
  C      -7.064165     -3.495553      5.086256
  C      -7.854574     -2.370537      4.917651
  Cl     -8.082935     -1.357090      6.302986
  C      -8.390596     -2.044682      3.648569
  C      -9.141576     -0.810546      3.346527
  O      -9.760710     -0.127032      4.153868
  C      -9.065346     -0.234442      1.916362
  O      -8.130247     -0.405525      1.163620
  C      -8.172555     -2.973484      2.627599
  C      -7.393180     -4.127163      2.767196
  C      -7.271793     -4.957038      1.550970
  O      -7.885885     -4.744729      0.514575
  C      -2.039112     -5.973624      7.189464
  C      -0.716010     -6.296047      7.581078
  C      -0.287583     -6.135875      8.891045
  Cl      1.377244     -6.447221      9.200095
  C      -1.158417     -5.681493      9.924360
  C      -0.762958     -5.575117     11.346152
  O       0.130192     -6.223268     11.876669
  C      -1.467183     -4.540215     12.250321
  O      -2.154028     -3.621800     11.858458
  C      -2.468019     -5.390208      9.549677
  C      -2.920941     -5.504738      8.226216
  C      -4.300947     -5.327217      7.958116
  O      -4.812621     -5.262217      6.811069
  H      -4.120152     -2.355490      0.779732
  H      -5.688852      3.828233      3.311357
  H      -5.000628      0.576706      4.666631
  H      -4.730266     -1.012586      6.165867
  H      -6.672615     -3.723550      6.073759
  H      -9.904642      0.467306      1.697743
  H      -8.609066     -2.806767      1.642706
  H      -6.578644     -5.819686      1.596767
  H       0.012634     -6.627712      6.845727
  H      -1.217398     -4.702173     13.325656
  H      -3.184151     -5.074400     10.307506
  H      -4.996555     -5.288677      8.814273
  N      -2.115593     -3.822635      5.120272
  N      -1.278012     -2.998524      5.352341
  H      -0.519938     -2.888366      4.642079
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.795534065646
  N      -3.745960     -3.585479      3.136790
  C      -3.361516     -4.343439      1.943464
  C      -2.639136     -5.615173      2.330263
  N      -3.396508     -6.342718      3.389318
  C      -4.667914     -6.913136      2.836289
  C      -5.788544     -6.653865      3.830728
  N      -5.713573     -5.266988      4.279116
  Mo     -3.800282     -4.717451      4.954857
  N      -2.498210     -6.143210      5.921141
  C      -1.650379     -6.894314      5.003385
  C      -2.568479     -7.449645      3.950122
  H      -1.158518     -7.731234      5.521069
  H      -0.856804     -6.256967      4.571772
  H      -3.251488     -8.168493      4.420472
  H      -2.027076     -7.957175      3.136738
  H      -6.772504     -6.899128      3.406626
  H      -5.650457     -7.309437      4.709920
  H      -4.877723     -6.419431      1.882228
  H      -4.527892     -7.984294      2.632280
  H      -2.683852     -3.750635      1.308566
  H      -4.254204     -4.562995      1.331609
  H      -1.647474     -5.377818      2.737052
  H      -2.506784     -6.265420      1.450129
  C      -4.142826     -2.308065      2.946325
  C      -4.272799     -1.759369      1.637003
  C      -4.658992     -0.451159      1.414078
  Cl     -4.771825      0.055058     -0.227239
  C      -4.922161      0.456172      2.485133
  C      -5.368491      1.853787      2.310695
  O      -5.920298      2.305617      1.315264
  C      -5.078331      2.885165      3.423806
  O      -4.259537      2.755331      4.308301
  C      -4.806650     -0.063165      3.765112
  C      -4.469023     -1.408561      4.035172
  C      -4.559138     -1.790450      5.386425
  O      -4.463242     -2.971871      5.838066
  C      -6.732760     -4.358540      4.029229
  C      -7.105461     -3.529408      5.112945
  C      -7.906434     -2.409169      4.951151
  Cl     -8.176478     -1.427744      6.351141
  C      -8.418351     -2.062472      3.677969
  C      -9.174791     -0.828708      3.385276
  O      -9.825884     -0.173056      4.190275
  C      -9.063143     -0.217291      1.972310
  O      -8.102183     -0.357613      1.246549
  C      -8.164721     -2.961592      2.639155
  C      -7.377632     -4.110487      2.770881
  C      -7.220842     -4.917399      1.543686
  O      -7.768891     -4.658513      0.481061
  C      -2.044381     -5.969545      7.192304
  C      -0.720375     -6.299275      7.577420
  C      -0.284024     -6.146241      8.885268
  Cl      1.381145     -6.468641      9.184683
  C      -1.146729     -5.690344      9.924350
  C      -0.743558     -5.592424     11.344809
  O       0.142904     -6.254765     11.869283
  C      -1.442391     -4.563495     12.259593
  O      -2.100694     -3.621312     11.875391
  C      -2.456057     -5.389763      9.556737
  C      -2.916446     -5.497466      8.235306
  C      -4.296429     -5.307349      7.974220
  O      -4.807610     -5.238199      6.829009
  H      -4.095872     -2.371841      0.758036
  H      -5.688112      3.810191      3.288567
  H      -5.027364      0.575831      4.618936
  H      -4.794101     -1.016641      6.132510
  H      -6.722775     -3.768344      6.101521
  H      -9.911238      0.468356      1.737392
  H      -8.580007     -2.775590      1.648567
  H      -6.556190     -5.802123      1.603818
  H       0.004941     -6.630447      6.838688
  H      -1.159474     -4.714266     13.328356
  H      -3.166359     -5.071135     10.318723
  H      -4.991183     -5.259776      8.830803
  N      -2.142027     -3.789601      5.152229
  N      -1.316134     -2.954056      5.386202
  H      -0.557695     -2.839743      4.676707
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.796120990162
  N      -3.729520     -3.597438      3.105402
  C      -3.321312     -4.359608      1.922922
  C      -2.605365     -5.628453      2.328399
  N      -3.379854     -6.345341      3.381695
  C      -4.648516     -6.905396      2.813173
  C      -5.775476     -6.654075      3.800292
  N      -5.702938     -5.273327      4.269202
  Mo     -3.795906     -4.711566      4.940391
  N      -2.502119     -6.141255      5.926384
  C      -1.652016     -6.898773      5.015565
  C      -2.567338     -7.455380      3.958488
  H      -1.164636     -7.734318      5.539426
  H      -0.854249     -6.265400      4.585841
  H      -3.261263     -8.163562      4.429344
  H      -2.025289     -7.975555      3.153565
  H      -6.755855     -6.892116      3.363113
  H      -5.649617     -7.321579      4.672209
  H      -4.849074     -6.399971      1.863538
  H      -4.508918     -7.974583      2.597827
  H      -2.631330     -3.768694      1.299104
  H      -4.199833     -4.582275      1.291892
  H      -1.618969     -5.390496      2.747063
  H      -2.462775     -6.285599      1.454937
  C      -4.134182     -2.324857      2.901611
  C      -4.253155     -1.785505      1.586557
  C      -4.644633     -0.481701      1.350066
  Cl     -4.753368      0.010113     -0.295408
  C      -4.921614      0.434378      2.411795
  C      -5.363729      1.831580      2.223060
  O      -5.891252      2.282685      1.214185
  C      -5.100872      2.866574      3.339767
  O      -4.280410      2.755056      4.225512
  C      -4.823221     -0.077406      3.695438
  C      -4.484074     -1.419856      3.978332
  C      -4.594523     -1.792688      5.329110
  O      -4.497226     -2.969677      5.793515
  C      -6.730171     -4.363526      4.050498
  C      -7.124596     -3.581749      5.160457
  C      -7.938803     -2.465897      5.030469
  Cl     -8.245531     -1.544681      6.462993
  C      -8.434970     -2.074315      3.763831
  C      -9.207487     -0.841977      3.507135
  O      -9.884110     -0.229715      4.324692
  C      -9.058534     -0.159798      2.129803
  O      -8.062724     -0.234359      1.440123
  C      -8.151830     -2.925185      2.693186
  C      -7.356470     -4.070633      2.792783
  C      -7.171995     -4.827178      1.538148
  O      -7.670961     -4.508007      0.467541
  C      -2.052464     -5.968543      7.198527
  C      -0.731393     -6.304913      7.589952
  C      -0.298447     -6.154333      8.898727
  Cl      1.364270     -6.486322      9.204633
  C      -1.161523     -5.693428      9.935879
  C      -0.764607     -5.601544     11.358249
  O       0.118068     -6.267594     11.884503
  C      -1.455185     -4.564649     12.270175
  O      -2.119759     -3.626451     11.886532
  C      -2.466725     -5.382653      9.561799
  C      -2.922305     -5.488261      8.238868
  C      -4.299714     -5.286299      7.973016
  O      -4.805898     -5.216600      6.826075
  H      -4.066346     -2.404848      0.714409
  H      -5.703843      3.792493      3.181099
  H      -5.060009      0.565147      4.542242
  H      -4.850231     -1.015835      6.065156
  H      -6.747224     -3.851477      6.143132
  H      -9.908284      0.526422      1.902491
  H      -8.552947     -2.703222      1.704140
  H      -6.537827     -5.734528      1.585787
  H      -0.003991     -6.639074      6.854411
  H      -1.193104     -4.730548     13.342217
  H      -3.178365     -5.058101     10.320132
  H      -4.997653     -5.229044      8.826575
  N      -2.150421     -3.777176      5.160716
  N      -1.337500     -2.926583      5.386610
  H      -0.588361     -2.788897      4.672103
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.796557386525
  N      -3.713038     -3.597040      3.092791
  C      -3.291659     -4.359462      1.914185
  C      -2.583648     -5.630490      2.327132
  N      -3.368232     -6.339425      3.378172
  C      -4.637380     -6.893251      2.804382
  C      -5.768163     -6.641782      3.786073
  N      -5.698770     -5.264352      4.264602
  Mo     -3.788596     -4.704642      4.932636
  N      -2.503637     -6.136695      5.930585
  C      -1.655337     -6.904548      5.025729
  C      -2.569285     -7.454526      3.964842
  H      -1.177115     -7.742094      5.554499
  H      -0.849562     -6.279714      4.598292
  H      -3.273757     -8.152899      4.434998
  H      -2.027918     -7.984887      3.166143
  H      -6.743921     -6.875442      3.335273
  H      -5.655877     -7.316259      4.654485
  H      -4.832566     -6.386593      1.854361
  H      -4.500694     -7.962732      2.587891
  H      -2.592853     -3.769430      1.299286
  H      -4.161694     -4.580363      1.271137
  H      -1.598490     -5.396234      2.750610
  H      -2.440065     -6.291429      1.456732
  C      -4.116566     -2.325958      2.880652
  C      -4.236822     -1.793927      1.562095
  C      -4.625700     -0.491422      1.318505
  Cl     -4.757524     -0.014163     -0.329090
  C      -4.889784      0.436244      2.376145
  C      -5.316567      1.837189      2.178917
  O      -5.819904      2.293773      1.160219
  C      -5.054055      2.873832      3.293773
  O      -4.225826      2.769407      4.173483
  C      -4.797240     -0.070633      3.661663
  C      -4.469401     -1.414722      3.950327
  C      -4.592098     -1.785540      5.299734
  O      -4.501376     -2.962269      5.770167
  C      -6.733466     -4.359319      4.058123
  C      -7.146263     -3.603774      5.178774
  C      -7.982659     -2.502913      5.065984
  Cl     -8.319380     -1.617577      6.514105
  C      -8.481443     -2.096214      3.804831
  C      -9.287798     -0.880723      3.568829
  O      -9.990500     -0.307242      4.391870
  C      -9.163635     -0.175109      2.201291
  O      -8.164849     -0.202702      1.512396
  C      -8.171359     -2.917046      2.718514
  C      -7.353985     -4.048464      2.801383
  C      -7.137482     -4.766537      1.530045
  O      -7.614062     -4.419192      0.457712
  C      -2.054673     -5.965665      7.203128
  C      -0.735839     -6.306288      7.597008
  C      -0.304286     -6.160656      8.906861
  Cl      1.356597     -6.499661      9.215371
  C      -1.166886     -5.698385      9.944429
  C      -0.773661     -5.613918     11.368240
  O       0.107563     -6.282655     11.893353
  C      -1.459233     -4.574778     12.280769
  O      -2.128775     -3.638884     11.899594
  C      -2.469361     -5.378564      9.566426
  C      -2.921586     -5.480450      8.242742
  C      -4.297265     -5.265464      7.973683
  O      -4.799786     -5.192298      6.825267
  H      -4.058891     -2.421496      0.693857
  H      -5.638784      3.808079      3.116161
  H      -5.030490      0.576708      4.505877
  H      -4.855502     -1.006922      6.031170
  H      -6.766106     -3.884125      6.157464
  H     -10.035339      0.486880      1.985139
  H      -8.567008     -2.680376      1.730279
  H      -6.514365     -5.681459      1.568068
  H      -0.007155     -6.641501      6.862821
  H      -1.210302     -4.753314     13.354105
  H      -3.181556     -5.050175     10.322832
  H      -4.996158     -5.199179      8.825832
  N      -2.140000     -3.781611      5.164735
  N      -1.319075     -2.940647      5.395353
  H      -0.564473     -2.803858      4.687281
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.796968143090
  N      -3.695858     -3.604818      3.077233
  C      -3.249444     -4.366460      1.905924
  C      -2.554569     -5.640901      2.332309
  N      -3.360302     -6.335743      3.377257
  C      -4.630757     -6.876144      2.791697
  C      -5.768048     -6.625537      3.763763
  N      -5.695603     -5.255017      4.260142
  Mo     -3.782052     -4.698798      4.925254
  N      -2.508543     -6.133427      5.936483
  C      -1.667147     -6.918900      5.039389
  C      -2.584007     -7.459956      3.976921
  H      -1.202783     -7.759784      5.574852
  H      -0.850127     -6.308619      4.611889
  H      -3.304102     -8.142059      4.447575
  H      -2.046481     -8.005892      3.186132
  H      -6.737581     -6.846057      3.292115
  H      -5.677952     -7.312882      4.624827
  H      -4.816535     -6.362882      1.843121
  H      -4.500756     -7.945385      2.569256
  H      -2.538466     -3.774813      1.306670
  H      -4.104858     -4.587353      1.244093
  H      -1.572853     -5.412354      2.766902
  H      -2.406506     -6.308141      1.467624
  C      -4.108655     -2.339589      2.849828
  C      -4.223374     -1.819409      1.525450
  C      -4.621600     -0.522929      1.267581
  Cl     -4.758211     -0.065502     -0.384886
  C      -4.894871      0.415365      2.316010
  C      -5.316511      1.815607      2.104612
  O      -5.794440      2.272784      1.074095
  C      -5.102083      2.851237      3.230174
  O      -4.291064      2.761066      4.127612
  C      -4.813712     -0.081884      3.605423
  C      -4.481942     -1.422240      3.907091
  C      -4.617546     -1.787432      5.255646
  O      -4.521673     -2.962159      5.734134
  C      -6.733914     -4.350111      4.072442
  C      -7.164992     -3.626704      5.206175
  C      -8.016532     -2.535523      5.112141
  Cl     -8.386872     -1.694464      6.578008
  C      -8.502392     -2.099262      3.855447
  C      -9.332962     -0.895263      3.641765
  O     -10.071215     -0.369078      4.464552
  C      -9.183747     -0.133345      2.307455
  O      -8.158570     -0.099601      1.657844
  C      -8.158482     -2.879080      2.749380
  C      -7.330685     -4.003893      2.814744
  C      -7.067303     -4.673370      1.526230
  O      -7.480904     -4.271267      0.446606
  C      -2.056457     -5.962521      7.208672
  C      -0.739863     -6.310718      7.601941
  C      -0.306373     -6.170737      8.912115
  Cl      1.352470     -6.520892      9.218620
  C      -1.164774     -5.703999      9.951419
  C      -0.771750     -5.626595     11.375659
  O       0.101231     -6.306320     11.900398
  C      -1.457470     -4.592690     12.293486
  O      -2.124163     -3.652516     11.917514
  C      -2.464551     -5.371883      9.572554
  C      -2.916802     -5.469172      8.249198
  C      -4.290088     -5.235643      7.979299
  O      -4.789199     -5.157856      6.829993
  H      -4.037924     -2.454580      0.664149
  H      -5.701039      3.774198      3.041026
  H      -5.056187      0.570487      4.443358
  H      -4.897376     -1.008649      5.980697
  H      -6.786796     -3.925141      6.180533
  H     -10.068907      0.507694      2.082692
  H      -8.534283     -2.613792      1.760467
  H      -6.466051     -5.604049      1.555639
  H      -0.012185     -6.649195      6.868027
  H      -1.214562     -4.782431     13.366386
  H      -3.174253     -5.036844     10.328601
  H      -4.988070     -5.155647      8.831021
  N      -2.130820     -3.785675      5.177307
  N      -1.296948     -2.962366      5.421724
  H      -0.531626     -2.834450      4.723646
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.797404443152
  N      -3.680314     -3.608337      3.065254
  C      -3.211607     -4.366842      1.900522
  C      -2.526511     -5.642489      2.338923
  N      -3.349158     -6.327296      3.376261
  C      -4.619109     -6.857571      2.777986
  C      -5.767214     -6.609772      3.739434
  N      -5.692632     -5.246090      4.254949
  Mo     -3.778683     -4.692222      4.918528
  N      -2.513801     -6.129731      5.941690
  C      -1.676213     -6.926254      5.050122
  C      -2.591655     -7.458491      3.985039
  H      -1.224348     -7.771245      5.589972
  H      -0.849343     -6.327037      4.625638
  H      -3.323952     -8.129065      4.453581
  H      -2.055474     -8.014577      3.200265
  H      -6.729611     -6.816281      3.246331
  H      -5.699306     -7.310710      4.591777
  H      -4.794454     -6.338371      1.830550
  H      -4.493116     -7.926198      2.549820
  H      -2.491145     -3.772116      1.315894
  H      -4.053660     -4.588533      1.222242
  H      -1.548631     -5.417719      2.783870
  H      -2.372562     -6.314229      1.478854
  C      -4.101420     -2.348562      2.825198
  C      -4.207505     -1.838028      1.496306
  C      -4.611737     -0.546067      1.225872
  Cl     -4.742649     -0.104752     -0.431491
  C      -4.896955      0.399188      2.265699
  C      -5.316787      1.797507      2.041078
  O      -5.757894      2.256104      0.994904
  C      -5.130412      2.838449      3.166879
  O      -4.335535      2.758225      4.079705
  C      -4.825576     -0.089519      3.559058
  C      -4.489076     -1.425953      3.872986
  C      -4.632439     -1.783849      5.221973
  O      -4.531871     -2.954883      5.709143
  C      -6.736890     -4.344057      4.084165
  C      -7.178126     -3.645806      5.228815
  C      -8.042685     -2.563412      5.151301
  Cl     -8.430677     -1.753871      6.630062
  C      -8.524680     -2.106574      3.900662
  C      -9.376374     -0.913578      3.707361
  O     -10.136040     -0.424716      4.533220
  C      -9.222095     -0.110965      2.397868
  O      -8.186562     -0.037706      1.768624
  C      -8.157047     -2.852755      2.778729
  C      -7.318565     -3.970588      2.828709
  C      -7.018208     -4.603438      1.530085
  O      -7.381946     -4.160669      0.448461
  C      -2.062010     -5.962973      7.214549
  C      -0.749102     -6.323245      7.608989
  C      -0.316068     -6.188572      8.920106
  Cl      1.339063     -6.554134      9.227566
  C      -1.171110     -5.715263      9.959195
  C      -0.779535     -5.645626     11.384022
  O       0.089171     -6.332553     11.906837
  C      -1.454179     -4.606462     12.304391
  O      -2.102776     -3.652958     11.930399
  C      -2.467205     -5.369760      9.578570
  C      -2.918402     -5.461501      8.254602
  C      -4.288440     -5.212240      7.982913
  O      -4.785467     -5.130061      6.833130
  H      -4.011726     -2.478970      0.641469
  H      -5.739766      3.752601      2.968104
  H      -5.076163      0.567069      4.391224
  H      -4.921338     -1.002073      5.940337
  H      -6.795117     -3.955139      6.198167
  H     -10.117707      0.515228      2.172664
  H      -8.519701     -2.564291      1.791391
  H      -6.432928     -5.545475      1.553355
  H      -0.023085     -6.667693      6.876193
  H      -1.202336     -4.794275     13.375572
  H      -3.174736     -5.028448     10.333759
  H      -4.984983     -5.122472      8.834909
  N      -2.128607     -3.788035      5.183745
  N      -1.280314     -2.982486      5.438003
  H      -0.507577     -2.868693      4.746089
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.797850672700
  N      -3.660612     -3.611213      3.053892
  C      -3.170691     -4.370029      1.897945
  C      -2.498433     -5.647418      2.349813
  N      -3.339521     -6.320659      3.378597
  C      -4.608502     -6.839091      2.766589
  C      -5.767294     -6.592086      3.717083
  N      -5.685631     -5.235396      4.251200
  Mo     -3.772240     -4.685589      4.913117
  N      -2.517773     -6.129374      5.947671
  C      -1.686670     -6.938271      5.061497
  C      -2.602830     -7.460096      3.994677
  H      -1.251113     -7.789145      5.605918
  H      -0.847643     -6.353246      4.641094
  H      -3.347646     -8.118536      4.460761
  H      -2.069894     -8.025950      3.214493
  H      -6.723494     -6.782052      3.205396
  H      -5.720633     -7.306473      4.559770
  H      -4.771143     -6.313649      1.820492
  H      -4.487969     -7.907201      2.532829
  H      -2.439561     -3.774876      1.327350
  H      -3.999342     -4.591930      1.203485
  H      -1.524169     -5.428855      2.805170
  H      -2.339278     -6.323847      1.494310
  C      -4.090524     -2.357582      2.797855
  C      -4.186985     -1.858878      1.464059
  C      -4.601655     -0.573056      1.179146
  Cl     -4.725130     -0.150596     -0.483848
  C      -4.907614      0.377016      2.207548
  C      -5.338388      1.768375      1.966164
  O      -5.752699      2.220083      0.906074
  C      -5.205195      2.816736      3.093108
  O      -4.431120      2.759173      4.025224
  C      -4.843811     -0.099771      3.506032
  C      -4.495228     -1.429261      3.835014
  C      -4.643602     -1.777102      5.185602
  O      -4.535034     -2.942354      5.682933
  C      -6.733389     -4.332831      4.095234
  C      -7.188000     -3.665779      5.252621
  C      -8.061422     -2.589213      5.193724
  Cl     -8.470371     -1.818897      6.687701
  C      -8.533883     -2.104237      3.950759
  C      -9.399100     -0.917685      3.781030
  O     -10.182139     -0.469068      4.607751
  C      -9.242740     -0.075845      2.496573
  O      -8.201498      0.027011      1.881866
  C      -8.142727     -2.811822      2.811557
  C      -7.296567     -3.924591      2.842933
  C      -6.956727     -4.513069      1.533608
  O      -7.272733     -4.025284      0.456671
  C      -2.066235     -5.966556      7.220827
  C      -0.758024     -6.343383      7.616625
  C      -0.325416     -6.212491      8.928416
  Cl      1.324594     -6.598196      9.237523
  C      -1.175842     -5.728174      9.965860
  C      -0.785688     -5.663444     11.390718
  O       0.071593     -6.363157     11.915922
  C      -1.456309     -4.623765     12.314069
  O      -2.089766     -3.659683     11.941848
  C      -2.466960     -5.366321      9.583951
  C      -2.918029     -5.452661      8.259389
  C      -4.283454     -5.185737      7.986309
  O      -4.780369     -5.098033      6.837055
  H      -3.976422     -2.505153      0.617072
  H      -5.842583      3.709184      2.884343
  H      -5.108202      0.560673      4.330643
  H      -4.942094     -0.991003      5.895438
  H      -6.806949     -3.993453      6.216837
  H     -10.146449      0.539039      2.273290
  H      -8.488094     -2.493038      1.827437
  H      -6.386465     -5.464627      1.545005
  H      -0.036124     -6.698005      6.885002
  H      -1.204657     -4.814963     13.384536
  H      -3.170570     -5.015742     10.338411
  H      -4.977153     -5.086496      8.839643
  N      -2.119527     -3.791917      5.188768
  N      -1.252759     -3.009365      5.453691
  H      -0.476079     -2.909970      4.764410
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.798307129694
  N      -3.640012     -3.610846      3.045679
  C      -3.129324     -4.370891      1.899043
  C      -2.473198     -5.651582      2.362855
  N      -3.333707     -6.313827      3.382218
  C      -4.601148     -6.819627      2.755668
  C      -5.768738     -6.573443      3.696348
  N      -5.676206     -5.224666      4.249908
  Mo     -3.765180     -4.678973      4.910335
  N      -2.521782     -6.132225      5.954033
  C      -1.698982     -6.953476      5.072253
  C      -2.617937     -7.463149      4.002767
  H      -1.281572     -7.811497      5.620086
  H      -0.847111     -6.383569      4.657340
  H      -3.374783     -8.110112      4.465484
  H      -2.089862     -8.037065      3.225027
  H      -6.720313     -6.744130      3.169567
  H      -5.740639     -7.301449      4.528073
  H      -4.751442     -6.286894      1.811926
  H      -4.485801     -7.886900      2.515303
  H      -2.385880     -3.776819      1.343477
  H      -3.944105     -4.590696      1.187818
  H      -1.502335     -5.441770      2.828831
  H      -2.309538     -6.331666      1.510894
  C      -4.078365     -2.362980      2.773491
  C      -4.163066     -1.875361      1.435501
  C      -4.590243     -0.596278      1.136305
  Cl     -4.702004     -0.191866     -0.532229
  C      -4.921324      0.356366      2.152480
  C      -5.369437      1.738499      1.894091
  O      -5.751353      2.182854      0.818644
  C      -5.293740      2.794375      3.019716
  O      -4.537630      2.764917      3.967713
  C      -4.866051     -0.108985      3.455899
  C      -4.503737     -1.430617      3.799452
  C      -4.657153     -1.768914      5.151949
  O      -4.536978     -2.927821      5.658531
  C      -6.725838     -4.319200      4.104907
  C      -7.196367     -3.682681      5.272649
  C      -8.079340     -2.612779      5.228552
  Cl     -8.513891     -1.882109      6.735225
  C      -8.541663     -2.102752      3.992265
  C      -9.422753     -0.925207      3.843284
  O     -10.223399     -0.513759      4.672597
  C      -9.258029     -0.039486      2.589455
  O      -8.208842      0.094529      1.995203
  C      -8.125098     -2.773120      2.839268
  C      -7.269880     -3.879094      2.855651
  C      -6.892611     -4.428606      1.540155
  O      -7.167119     -3.902697      0.470159
  C      -2.070139     -5.972831      7.227292
  C      -0.767031     -6.367683      7.624601
  C      -0.334932     -6.240848      8.936950
  Cl      1.309172     -6.649014      9.248315
  C      -1.180395     -5.744630      9.972432
  C      -0.791832     -5.685656     11.397505
  O       0.059410     -6.393032     11.922784
  C      -1.448588     -4.636785     12.321181
  O      -2.066610     -3.662944     11.948798
  C      -2.465697     -5.365144      9.589369
  C      -2.916779     -5.445404      8.264066
  C      -4.277029     -5.160301      7.990140
  O      -4.774915     -5.065700      6.842165
  H      -3.934814     -2.525129      0.596175
  H      -5.954332      3.665547      2.794468
  H      -5.147810      0.554052      4.272464
  H      -4.966610     -0.979104      5.853142
  H      -6.820389     -4.027674      6.232851
  H     -10.164941      0.572702      2.372645
  H      -8.455520     -2.428578      1.858936
  H      -6.333625     -5.386959      1.542202
  H      -0.050392     -6.733360      6.893725
  H      -1.196980     -4.829160     13.391312
  H      -3.164857     -5.004911     10.343273
  H      -4.967433     -5.052538      8.845279
  N      -2.108906     -3.795747      5.196508
  N      -1.222728     -3.038897      5.473874
  H      -0.444190     -2.952178      4.784831
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.798785299771
  N      -3.616772     -3.607129      3.036941
  C      -3.089159     -4.370311      1.899950
  C      -2.451267     -5.655492      2.373753
  N      -3.329305     -6.308713      3.384253
  C      -4.593868     -6.803697      2.743564
  C      -5.767974     -6.557678      3.676897
  N      -5.663342     -5.216339      4.247946
  Mo     -3.757259     -4.673080      4.906956
  N      -2.525275     -6.137837      5.959037
  C      -1.710004     -6.969891      5.081040
  C      -2.631211     -7.467695      4.007484
  H      -1.309800     -7.834837      5.631220
  H      -0.846570     -6.413489      4.672566
  H      -3.397892     -8.105561      4.466319
  H      -2.108087     -8.046943      3.230404
  H      -6.717409     -6.709561      3.141251
  H      -5.752561     -7.296742      4.498932
  H      -4.732895     -6.264274      1.802287
  H      -4.481300     -7.869954      2.497394
  H      -2.331828     -3.780462      1.358582
  H      -3.891396     -4.584400      1.172997
  H      -1.483301     -5.455914      2.849650
  H      -2.284105     -6.338245      1.524419
  C      -4.058693     -2.362738      2.750347
  C      -4.127609     -1.883790      1.409288
  C      -4.566416     -0.611095      1.096582
  Cl     -4.662111     -0.222226     -0.576901
  C      -4.925833      0.341794      2.100461
  C      -5.397663      1.712570      1.826224
  O      -5.752773      2.147801      0.737671
  C      -5.390920      2.771660      2.951045
  O      -4.653403      2.775532      3.914042
  C      -4.879819     -0.113607      3.408198
  C      -4.503907     -1.427194      3.764881
  C      -4.662562     -1.756331      5.119384
  O      -4.531526     -2.908661      5.634012
  C      -6.715570     -4.307534      4.114090
  C      -7.197630     -3.700072      5.292080
  C      -8.088623     -2.635568      5.263810
  Cl     -8.539919     -1.941659      6.782857
  C      -8.544393     -2.101701      4.035362
  C      -9.435401     -0.928895      3.907802
  O     -10.250908     -0.551394      4.739005
  C      -9.266185     -0.005409      2.681897
  O      -8.212300      0.155432      2.102953
  C      -8.112452     -2.741050      2.870377
  C      -7.250502     -3.841400      2.870524
  C      -6.856857     -4.363151      1.548934
  O      -7.110164     -3.809833      0.487919
  C      -2.074208     -5.979503      7.232107
  C      -0.776418     -6.391132      7.632848
  C      -0.345634     -6.266719      8.945470
  Cl      1.292543     -6.695861      9.261271
  C      -1.187109     -5.757420      9.977617
  C      -0.801508     -5.701440     11.403305
  O       0.039991     -6.417963     11.932154
  C      -1.450185     -4.645958     12.325597
  O      -2.057737     -3.665998     11.952211
  C      -2.466082     -5.361620      9.591814
  C      -2.916231     -5.437673      8.265501
  C      -4.271622     -5.136020      7.990042
  O      -4.770618     -5.035351      6.843532
  H      -3.880784     -2.535183      0.576868
  H      -6.077621      3.617187      2.707607
  H      -5.181497      0.550883      4.216218
  H      -4.983468     -0.963167      5.811815
  H      -6.825210     -4.061518      6.247403
  H     -10.176481      0.604671      2.474294
  H      -8.437479     -2.376562      1.895692
  H      -6.302697     -5.323532      1.540795
  H      -0.064861     -6.768066      6.903120
  H      -1.209729     -4.844735     13.397038
  H      -3.161360     -4.991047     10.344182
  H      -4.959678     -5.019731      8.846187
  N      -2.095979     -3.800087      5.202395
  N      -1.191884     -3.068242      5.490425
  H      -0.414130     -2.991399      4.798936
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.799270940025
  N      -3.595368     -3.605367      3.026507
  C      -3.051791     -4.370893      1.898814
  C      -2.431763     -5.661008      2.381247
  N      -3.327286     -6.305226      3.383076
  C      -4.589051     -6.788141      2.727911
  C      -5.766568     -6.545070      3.656652
  N      -5.652909     -5.211742      4.245548
  Mo     -3.752206     -4.668522      4.902973
  N      -2.532450     -6.144016      5.963452
  C      -1.723985     -6.987040      5.089390
  C      -2.646525     -7.473551      4.010553
  H      -1.337956     -7.857099      5.641681
  H      -0.851219     -6.442050      4.685823
  H      -3.423350     -8.101565      4.465803
  H      -2.128248     -8.058913      3.235017
  H      -6.714468     -6.679982      3.114427
  H      -5.761169     -7.294327      4.469417
  H      -4.719422     -6.239078      1.790843
  H      -4.477959     -7.852503      2.472992
  H      -2.280400     -3.785720      1.371889
  H      -3.841745     -4.577695      1.156450
  H      -1.467143     -5.470885      2.867643
  H      -2.261455     -6.346799      1.534975
  C      -4.039339     -2.363766      2.728040
  C      -4.090301     -1.890967      1.384324
  C      -4.539436     -0.624811      1.058489
  Cl     -4.617242     -0.248014     -0.618742
  C      -4.927048      0.328598      2.050984
  C      -5.418606      1.689633      1.762452
  O      -5.743096      2.119797      0.662202
  C      -5.478357      2.747010      2.886184
  O      -4.760029      2.781468      3.863247
  C      -4.893515     -0.119778      3.361655
  C      -4.506120     -1.426226      3.729972
  C      -4.672296     -1.747856      5.085366
  O      -4.531228     -2.894773      5.607339
  C      -6.708093     -4.300607      4.126408
  C      -7.203874     -3.724624      5.313661
  C      -8.103636     -2.666174      5.300977
  Cl     -8.577527     -2.013876      6.831227
  C      -8.549453     -2.105953      4.080438
  C      -9.448899     -0.937168      3.970992
  O     -10.284033     -0.592799      4.796820
  C      -9.263839      0.023959      2.776970
  O      -8.199526      0.212735      2.225099
  C      -8.098268     -2.711436      2.905182
  C      -7.229893     -3.805852      2.888684
  C      -6.816593     -4.292837      1.559713
  O      -7.053762     -3.711115      0.510282
  C      -2.081154     -5.985461      7.236100
  C      -0.788108     -6.410165      7.640206
  C      -0.357151     -6.287674      8.952439
  Cl      1.276036     -6.734545      9.271770
  C      -1.194160     -5.766446      9.982563
  C      -0.810412     -5.712788     11.408947
  O       0.025309     -6.434825     11.939390
  C      -1.446892     -4.647328     12.327928
  O      -2.044500     -3.661885     11.952607
  C      -2.467530     -5.356376      9.593680
  C      -2.916907     -5.430320      8.266934
  C      -4.268442     -5.112209      7.990233
  O      -4.766409     -5.007695      6.844042
  H      -3.823891     -2.542509      0.558112
  H      -6.184972      3.569751      2.622643
  H      -5.215205      0.545491      4.161169
  H      -5.006161     -0.953436      5.770285
  H      -6.837006     -4.104017      6.263980
  H     -10.175189      0.633233      2.571631
  H      -8.414730     -2.324191      1.936240
  H      -6.265114     -5.254239      1.535971
  H      -0.080326     -6.796407      6.911571
  H      -1.213715     -4.849460     13.400437
  H      -3.159365     -4.975443     10.344081
  H      -4.955652     -4.984842      8.845645
  N      -2.087830     -3.804678      5.211949
  N      -1.171559     -3.091037      5.507514
  H      -0.394916     -3.017828      4.814009
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.799789452924
  N      -3.569859     -3.601072      3.020971
  C      -3.014143     -4.368534      1.900843
  C      -2.414727     -5.666239      2.387654
  N      -3.327966     -6.302307      3.380141
  C      -4.587757     -6.771517      2.711700
  C      -5.765458     -6.531523      3.638992
  N      -5.643461     -5.205910      4.243759
  Mo     -3.746314     -4.666356      4.901607
  N      -2.542048     -6.154652      5.967085
  C      -1.741412     -7.009048      5.096449
  C      -2.664477     -7.481284      4.010339
  H      -1.368976     -7.884432      5.649469
  H      -0.859875     -6.474840      4.697511
  H      -3.452024     -8.099787      4.460172
  H      -2.150742     -8.071173      3.235552
  H      -6.713535     -6.650312      3.093716
  H      -5.766709     -7.289182      4.443874
  H      -4.710902     -6.211420      1.780024
  H      -4.478184     -7.833610      2.446835
  H      -2.227315     -3.790490      1.388479
  H      -3.793899     -4.563044      1.144412
  H      -1.453367     -5.487803      2.885043
  H      -2.243285     -6.353940      1.543288
  C      -4.009464     -2.359722      2.714117
  C      -4.037341     -1.889674      1.368761
  C      -4.497373     -0.631058      1.029727
  Cl     -4.551117     -0.262548     -0.650340
  C      -4.919797      0.320364      2.010932
  C      -5.440692      1.667782      1.707726
  O      -5.740001      2.089664      0.596953
  C      -5.580049      2.718538      2.828545
  O      -4.885376      2.789435      3.821074
  C      -4.898280     -0.122584      3.324048
  C      -4.497406     -1.421403      3.702986
  C      -4.670896     -1.737836      5.059040
  O      -4.520971     -2.881156      5.586407
  C      -6.700646     -4.292351      4.135622
  C      -7.206272     -3.741240      5.329450
  C      -8.113713     -2.688561      5.330233
  Cl     -8.604317     -2.069890      6.868635
  C      -8.555459     -2.109162      4.117243
  C      -9.461278     -0.942581      4.024529
  O     -10.306496     -0.621566      4.848887
  C      -9.263682      0.049544      2.858997
  O      -8.192905      0.257226      2.325972
  C      -8.093413     -2.690970      2.934585
  C      -7.217586     -3.779340      2.903431
  C      -6.797324     -4.239967      1.566641
  O      -7.044374     -3.646043      0.526302
  C      -2.088922     -5.994366      7.238755
  C      -0.800608     -6.430416      7.645874
  C      -0.367206     -6.307839      8.956811
  Cl      1.261544     -6.770692      9.278139
  C      -1.198202     -5.772712      9.985420
  C      -0.814269     -5.716847     11.412147
  O       0.013173     -6.445353     11.946281
  C      -1.442319     -4.642695     12.325764
  O      -2.033847     -3.654732     11.946826
  C      -2.466624     -5.349873      9.593541
  C      -2.916402     -5.424919      8.267212
  C      -4.264705     -5.089758      7.989814
  O      -4.760380     -4.983106      6.842913
  H      -3.747693     -2.538505      0.548183
  H      -6.312219      3.510942      2.542748
  H      -5.243131      0.541858      4.114511
  H      -5.017022     -0.944067      5.738564
  H      -6.843281     -4.134426      6.275400
  H     -10.173426      0.664148      2.662343
  H      -8.408877     -2.289100      1.970875
  H      -6.230765     -5.191963      1.528548
  H      -0.096782     -6.826752      6.918377
  H      -1.220342     -4.848541     13.400143
  H      -3.154352     -4.956678     10.341596
  H      -4.951941     -4.948506      8.843011
  N      -2.075185     -3.816827      5.225194
  N      -1.147433     -3.122645      5.529855
  H      -0.370518     -3.052002      4.835862
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.800351533997
  N      -3.544503     -3.601736      3.011428
  C      -2.971739     -4.369803      1.900727
  C      -2.392440     -5.673890      2.394323
  N      -3.326324     -6.299370      3.375155
  C      -4.583690     -6.751872      2.690833
  C      -5.763952     -6.517007      3.614082
  N      -5.635974     -5.201175      4.239240
  Mo     -3.742096     -4.664364      4.898889
  N      -2.555305     -6.164317      5.971218
  C      -1.762372     -7.030887      5.104949
  C      -2.684069     -7.488723      4.010934
  H      -1.403165     -7.910731      5.659313
  H      -0.872272     -6.507650      4.710024
  H      -3.484604     -8.095274      4.454260
  H      -2.173809     -8.085275      3.239213
  H      -6.709888     -6.618494      3.061478
  H      -5.776503     -7.285106      4.408932
  H      -4.697231     -6.177757      1.766415
  H      -4.475999     -7.810848      2.412683
  H      -2.169588     -3.797541      1.405399
  H      -3.738042     -4.554162      1.128173
  H      -1.436430     -5.505402      2.905453
  H      -2.217681     -6.364911      1.553576
  C      -3.983929     -2.362300      2.695503
  C      -3.989998     -1.894485      1.348313
  C      -4.465062     -0.645583      0.995258
  Cl     -4.495478     -0.283850     -0.686570
  C      -4.925747      0.302676      1.964047
  C      -5.477572      1.634472      1.644909
  O      -5.746064      2.050635      0.523983
  C      -5.699308      2.675029      2.759867
  O      -5.035017      2.780817      3.770400
  C      -4.915651     -0.134684      3.278929
  C      -4.497496     -1.424158      3.669719
  C      -4.678466     -1.733859      5.025865
  O      -4.517593     -2.872470      5.560677
  C      -6.694585     -4.285064      4.149572
  C      -7.214239     -3.766993      5.350878
  C      -8.127116     -2.718056      5.368021
  Cl     -8.641005     -2.142385      6.914834
  C      -8.554522     -2.108056      4.164758
  C      -9.459584     -0.938616      4.088722
  O     -10.326782     -0.644280      4.899196
  C      -9.234441      0.086521      2.957721
  O      -8.150205      0.311238      2.458138
  C      -8.075748     -2.657243      2.974004
  C      -7.196489     -3.741939      2.924927
  C      -6.757956     -4.162168      1.580209
  O      -7.004072     -3.545149      0.553097
  C      -2.100273     -6.003418      7.242108
  C      -0.817538     -6.452092      7.652255
  C      -0.380992     -6.329719      8.961875
  Cl      1.242422     -6.810728      9.284770
  C      -1.204340     -5.779500      9.989424
  C      -0.819321     -5.722007     11.416238
  O       0.000352     -6.457245     11.952736
  C      -1.434129     -4.636371     12.324185
  O      -2.014774     -3.643303     11.941216
  C      -2.467413     -5.342518      9.594438
  C      -2.917864     -5.418858      8.268789
  C      -4.262178     -5.064618      7.990336
  O      -4.753580     -4.957577      6.841464
  H      -3.673885     -2.539051      0.534061
  H      -6.456743      3.433951      2.450071
  H      -5.285133      0.527982      4.059695
  H      -5.039508     -0.941791      5.699414
  H      -6.859567     -4.181203      6.290884
  H     -10.139997      0.705889      2.756512
  H      -8.380365     -2.230059      2.017273
  H      -6.177861     -5.105178      1.522052
  H      -0.117523     -6.859538      6.926739
  H      -1.217135     -4.842290     13.399762
  H      -3.150479     -4.936071     10.339829
  H      -4.949903     -4.906462      8.839982
  N      -2.067638     -3.827990      5.241610
  N      -1.132374     -3.147863      5.553564
  H      -0.354856     -3.076080      4.860170
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.800955174849
  N      -3.518372     -3.603839      3.004922
  C      -2.928760     -4.370729      1.902845
  C      -2.369060     -5.681089      2.402034
  N      -3.323803     -6.295388      3.369713
  C      -4.579556     -6.728820      2.669828
  C      -5.763792     -6.499233      3.587852
  N      -5.631481     -5.193832      4.234059
  Mo     -3.738144     -4.663639      4.898535
  N      -2.571260     -6.175435      5.975529
  C      -1.786533     -7.053755      5.113401
  C      -2.704891     -7.495143      4.010600
  H      -1.441312     -7.938559      5.668456
  H      -0.887356     -6.542097      4.722982
  H      -3.519502     -8.089637      4.444804
  H      -2.196194     -8.097853      3.242721
  H      -6.706088     -6.583803      3.025639
  H      -5.790126     -7.278186      4.371836
  H      -4.681594     -6.139495      1.753647
  H      -4.475561     -7.784329      2.376920
  H      -2.112726     -3.803367      1.424571
  H      -3.681973     -4.545408      1.115334
  H      -1.419151     -5.522373      2.927479
  H      -2.191169     -6.375056      1.564628
  C      -3.956855     -2.366433      2.681016
  C      -3.939489     -1.898829      1.332694
  C      -4.430479     -0.660642      0.965597
  Cl     -4.432277     -0.301991     -0.716751
  C      -4.933564      0.281497      1.921351
  C      -5.521160      1.593937      1.585161
  O      -5.763509      2.002831      0.455467
  C      -5.834715      2.617906      2.691465
  O      -5.210872      2.757585      3.723823
  C      -4.933610     -0.150385      3.237836
  C      -4.495872     -1.429314      3.641067
  C      -4.683373     -1.732426      4.997228
  O      -4.511188     -2.866259      5.540132
  C      -6.688769     -4.274030      4.160964
  C      -7.221149     -3.785718      5.367906
  C      -8.137139     -2.739287      5.400274
  Cl     -8.672528     -2.202289      6.953068
  C      -8.551278     -2.101252      4.207028
  C      -9.454316     -0.928427      4.147032
  O     -10.337930     -0.654185      4.945737
  C      -9.202121      0.126720      3.050023
  O      -8.105925      0.361071      2.580730
  C      -8.057927     -2.621117      3.009556
  C      -7.174934     -3.702393      2.944171
  C      -6.715303     -4.082256      1.594170
  O      -6.971763     -3.452311      0.577504
  C      -2.113859     -6.015705      7.245723
  C      -0.837660     -6.478932      7.658133
  C      -0.396754     -6.355704      8.966294
  Cl      1.220320     -6.856880      9.289549
  C      -1.210121     -5.787937      9.992844
  C      -0.821622     -5.726684     11.418869
  O      -0.009788     -6.468862     11.957478
  C      -1.418976     -4.626365     12.319904
  O      -1.984726     -3.626878     11.931073
  C      -2.467825     -5.336132      9.595585
  C      -2.920245     -5.414781      8.271117
  C      -4.259593     -5.040561      7.991520
  O      -4.745903     -4.934455      6.839638
  H      -3.593098     -2.536804      0.525470
  H      -6.622348      3.334401      2.357146
  H      -5.328022      0.509397      4.008739
  H      -5.058485     -0.942609      5.665482
  H      -6.875381     -4.220542      6.301933
  H     -10.100613      0.755459      2.846541
  H      -8.351455     -2.170376      2.059848
  H      -6.105491     -5.005677      1.520120
  H      -0.142334     -6.899749      6.935376
  H      -1.200893     -4.827326     13.396319
  H      -3.144932     -4.915032     10.338335
  H      -4.947594     -4.864006      8.836885
  N      -2.060591     -3.842864      5.260470
  N      -1.119711     -3.174803      5.580445
  H      -0.340250     -3.100482      4.889707
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.801592019746
  N      -3.492963     -3.606115      3.001779
  C      -2.885528     -4.369947      1.907639
  C      -2.343716     -5.685878      2.412241
  N      -3.318994     -6.288606      3.365176
  C      -4.574035     -6.701054      2.651032
  C      -5.763555     -6.476996      3.562781
  N      -5.630532     -5.181597      4.228507
  Mo     -3.733110     -4.661127      4.900939
  N      -2.587028     -6.183677      5.979050
  C      -1.811203     -7.072967      5.120596
  C      -2.725656     -7.497890      4.010380
  H      -1.480343     -7.962839      5.676145
  H      -0.902754     -6.573819      4.734243
  H      -3.554720     -8.080176      4.433969
  H      -2.216799     -8.107137      3.247552
  H      -6.700470     -6.548000      2.988863
  H      -5.804697     -7.266772      4.335400
  H      -4.663304     -6.096070      1.743834
  H      -4.476509     -7.752843      2.342240
  H      -2.058134     -3.805244      1.446271
  H      -3.625538     -4.537357      1.106276
  H      -1.400754     -5.535910      2.952416
  H      -2.161975     -6.382133      1.577751
  C      -3.930480     -2.371331      2.670648
  C      -3.890502     -1.901823      1.321993
  C      -4.393590     -0.672672      0.943063
  Cl     -4.361331     -0.311567     -0.738086
  C      -4.934586      0.262104      1.887257
  C      -5.548910      1.558223      1.536158
  O      -5.763835      1.964150      0.399676
  C      -5.933377      2.566809      2.633304
  O      -5.349646      2.725400      3.686325
  C      -4.944531     -0.165477      3.204899
  C      -4.491831     -1.435672      3.619457
  C      -4.686252     -1.733371      4.975075
  O      -4.504666     -2.862924      5.526327
  C      -6.685917     -4.260182      4.168433
  C      -7.224675     -3.793014      5.380136
  C      -8.144630     -2.750944      5.426214
  Cl     -8.690203     -2.239751      6.983812
  C      -8.556868     -2.096273      4.241577
  C      -9.462988     -0.924915      4.196044
  O     -10.355616     -0.666323      4.989169
  C      -9.202987      0.150308      3.120186
  O      -8.102334      0.392115      2.665764
  C      -8.056757     -2.595414      3.038030
  C      -7.166465     -3.671060      2.959247
  C      -6.693525     -4.022907      1.606452
  O      -6.974020     -3.397280      0.593599
  C      -2.126533     -6.027657      7.248758
  C      -0.857414     -6.507410      7.661605
  C      -0.411516     -6.383275      8.968644
  Cl      1.198338     -6.906083      9.290186
  C      -1.213104     -5.797641      9.994505
  C      -0.818924     -5.732047     11.418684
  O      -0.017334     -6.483684     11.959585
  C      -1.399741     -4.618810     12.314449
  O      -1.948390     -3.612222     11.919722
  C      -2.465626     -5.330534      9.596984
  C      -2.921543     -5.410677      8.274010
  C      -4.254614     -5.016945      7.993265
  O      -4.735762     -4.912311      6.837726
  H      -3.513712     -2.531827      0.522130
  H      -6.742026      3.249039      2.278773
  H      -5.356874      0.492391      3.967839
  H      -5.073475     -0.945948      5.638953
  H      -6.880915     -4.241680      6.308555
  H     -10.099540      0.781259      2.916188
  H      -8.347521     -2.131170      2.093981
  H      -6.042883     -4.918197      1.524745
  H      -0.167639     -6.942766      6.942186
  H      -1.176097     -4.812665     13.390963
  H      -3.135473     -4.895185     10.338033
  H      -4.942111     -4.822640      8.834491
  N      -2.054889     -3.854504      5.279681
  N      -1.114058     -3.190376      5.607504
  H      -0.332176     -3.108439      4.921142
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.802267406609
  N      -3.467758     -3.602909      2.999636
  C      -2.840541     -4.364509      1.915265
  C      -2.319044     -5.686432      2.425455
  N      -3.313802     -6.279182      3.363425
  C      -4.566765     -6.672273      2.634661
  C      -5.762487     -6.452663      3.540176
  N      -5.626259     -5.167185      4.224852
  Mo     -3.726676     -4.655695      4.902409
  N      -2.598945     -6.189992      5.982976
  C      -1.833716     -7.090940      5.127350
  C      -2.746234     -7.498855      4.010764
  H      -1.520848     -7.987204      5.683263
  H      -0.914524     -6.607111      4.747036
  H      -3.588330     -8.068749      4.425332
  H      -2.240054     -8.114558      3.251176
  H      -6.694193     -6.508917      2.956218
  H      -5.817036     -7.253553      4.300475
  H      -4.644430     -6.054126      1.735498
  H      -4.474930     -7.720528      2.312030
  H      -2.000646     -3.802493      1.473741
  H      -3.564457     -4.523662      1.097765
  H      -1.382736     -5.547336      2.979647
  H      -2.132765     -6.383571      1.592645
  C      -3.905941     -2.371071      2.659178
  C      -3.846036     -1.901892      1.311027
  C      -4.359806     -0.680525      0.920661
  Cl     -4.294659     -0.320054     -0.759823
  C      -4.934222      0.246512      1.852480
  C      -5.569948      1.528085      1.486649
  O      -5.762359      1.930251      0.344552
  C      -6.013232      2.525152      2.572207
  O      -5.459208      2.706050      3.637540
  C      -4.953180     -0.175461      3.172108
  C      -4.486564     -1.436634      3.597939
  C      -4.683113     -1.726857      4.954450
  O      -4.491783     -2.850342      5.514111
  C      -6.683190     -4.246602      4.176214
  C      -7.225279     -3.797808      5.393372
  C      -8.152195     -2.762693      5.451437
  Cl     -8.701108     -2.271943      7.014421
  C      -8.568913     -2.097579      4.274235
  C      -9.480487     -0.930375      4.242764
  O     -10.378394     -0.688417      5.035203
  C      -9.221490      0.162222      3.183959
  O      -8.119883      0.413084      2.737509
  C      -8.065263     -2.578285      3.064701
  C      -7.165693     -3.645482      2.974370
  C      -6.681111     -3.974863      1.620568
  O      -6.987273     -3.359176      0.609281
  C      -2.136250     -6.038307      7.252230
  C      -0.874827     -6.537235      7.666236
  C      -0.426435     -6.413949      8.972765
  Cl      1.174955     -6.960932      9.295014
  C      -1.217636     -5.811141      9.996499
  C      -0.820642     -5.744660     11.419543
  O      -0.029185     -6.505365     11.962926
  C      -1.382688     -4.617936     12.310799
  O      -1.914283     -3.604321     11.911050
  C      -2.463072     -5.326444      9.598435
  C      -2.921507     -5.405007      8.275964
  C      -4.247324     -4.992520      7.993708
  O      -4.726886     -4.886848      6.836920
  H      -3.441860     -2.525467      0.519689
  H      -6.837300      3.177508      2.198287
  H      -5.381609      0.480833      3.927306
  H      -5.078762     -0.938673      5.612400
  H      -6.878423     -4.254993      6.316451
  H     -10.119150      0.792568      2.984171
  H      -8.357670     -2.104395      2.126038
  H      -5.991436     -4.840478      1.537791
  H      -0.192034     -6.987013      6.949366
  H      -1.159083     -4.808435     13.387791
  H      -3.125388     -4.877779     10.338203
  H      -4.932259     -4.783846      8.833357
  N      -2.046546     -3.860210      5.290925
  N      -1.101093     -3.205795      5.625675
  H      -0.318498     -3.121964      4.940679
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.802781390258
  N      -3.449445     -3.597544      3.012249
  C      -2.795584     -4.350682      1.936757
  C      -2.291530     -5.677821      2.453091
  N      -3.303348     -6.263376      3.372013
  C      -4.556372     -6.633530      2.632213
  C      -5.765025     -6.416822      3.526477
  N      -5.632718     -5.139064      4.225930
  Mo     -3.717903     -4.646426      4.914916
  N      -2.607382     -6.192219      5.988620
  C      -1.856351     -7.103951      5.134077
  C      -2.769268     -7.492930      4.017097
  H      -1.567959     -8.009183      5.690047
  H      -0.923294     -6.642364      4.761231
  H      -3.625071     -8.049367      4.421151
  H      -2.264798     -8.117667      3.262606
  H      -6.685385     -6.467642      2.924098
  H      -5.837926     -7.230652      4.271577
  H      -4.620486     -6.003872      1.740866
  H      -4.479179     -7.678496      2.294544
  H      -1.949090     -3.782082      1.518341
  H      -3.500114     -4.508077      1.102282
  H      -1.362974     -5.549474      3.021555
  H      -2.096808     -6.371205      1.618400
  C      -3.893076     -2.372408      2.660385
  C      -3.818472     -1.901684      1.314642
  C      -4.335573     -0.681736      0.920617
  Cl     -4.221311     -0.312386     -0.756568
  C      -4.931523      0.234042      1.845921
  C      -5.562143      1.515518      1.475108
  O      -5.748221      1.915504      0.330828
  C      -6.003200      2.521777      2.559104
  O      -5.456724      2.695650      3.628298
  C      -4.959027     -0.184533      3.167573
  C      -4.486168     -1.441283      3.600774
  C      -4.678881     -1.725840      4.958516
  O      -4.478285     -2.841618      5.528388
  C      -6.691761     -4.225858      4.170556
  C      -7.221383     -3.763668      5.391249
  C      -8.155732     -2.738112      5.448257
  Cl     -8.677419     -2.219472      7.012930
  C      -8.607093     -2.102463      4.268039
  C      -9.530610     -0.948599      4.238207
  O     -10.403971     -0.698886      5.057370
  C      -9.317324      0.128138      3.151116
  O      -8.234114      0.367177      2.661337
  C      -8.121564     -2.595452      3.054726
  C      -7.202565     -3.646923      2.969170
  C      -6.706867     -3.986649      1.624653
  O      -7.070031     -3.437982      0.594437
  C      -2.139008     -6.053414      7.256883
  C      -0.886893     -6.582493      7.664369
  C      -0.434564     -6.460117      8.971050
  Cl      1.155069     -7.040251      9.287489
  C      -1.209255     -5.836631      9.992750
  C      -0.802693     -5.770296     11.411235
  O      -0.026143     -6.546197     11.956244
  C      -1.335941     -4.627035     12.302766
  O      -1.839592     -3.602024     11.897804
  C      -2.446469     -5.328763      9.602938
  C      -2.914107     -5.401070      8.281714
  C      -4.227859     -4.971059      7.999318
  O      -4.712984     -4.863034      6.843546
  H      -3.385532     -2.518372      0.533606
  H      -6.829458      3.170668      2.186503
  H      -5.389459      0.471226      3.921781
  H      -5.076092     -0.933017      5.610344
  H      -6.853138     -4.204510      6.314295
  H     -10.223076      0.749441      2.963774
  H      -8.432833     -2.141742      2.113296
  H      -5.937604     -4.784432      1.572914
  H      -0.217513     -7.051780      6.949272
  H      -1.100714     -4.808928     13.378009
  H      -3.094950     -4.866781     10.346148
  H      -4.903718     -4.752332      8.843560
  N      -2.044139     -3.849738      5.296078
  N      -1.108425     -3.181399      5.635898
  H      -0.326263     -3.083679      4.953773
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.803560524931
  N      -3.421257     -3.588522      3.010034
  C      -2.750244     -4.345567      1.947149
  C      -2.271257     -5.680254      2.466977
  N      -3.303435     -6.255594      3.372097
  C      -4.550926     -6.604971      2.614070
  C      -5.762070     -6.388319      3.503007
  N      -5.616360     -5.124096      4.224979
  Mo     -3.706808     -4.641342      4.914022
  N      -2.613783     -6.203769      5.994597
  C      -1.877436     -7.130369      5.142150
  C      -2.794193     -7.498951      4.016696
  H      -1.612013     -8.042811      5.697830
  H      -0.932418     -6.687841      4.777493
  H      -3.661571     -8.040733      4.415626
  H      -2.300430     -8.129688      3.260596
  H      -6.679883     -6.415301      2.896027
  H      -5.847851     -7.213118      4.234355
  H      -4.603121     -5.963500      1.730073
  H      -4.477697     -7.646153      2.264239
  H      -1.888422     -3.784425      1.549217
  H      -3.437790     -4.491549      1.096404
  H      -1.348174     -5.567594      3.047723
  H      -2.074144     -6.374078      1.633145
  C      -3.868223     -2.366403      2.645849
  C      -3.778593     -1.901099      1.300477
  C      -4.315874     -0.693958      0.891403
  Cl     -4.190570     -0.337063     -0.787902
  C      -4.949630      0.211919      1.799747
  C      -5.620661      1.466896      1.408454
  O      -5.786581      1.858954      0.258246
  C      -6.135963      2.455950      2.473815
  O      -5.615211      2.672557      3.548408
  C      -4.980837     -0.195942      3.124943
  C      -4.484385     -1.437583      3.571458
  C      -4.675341     -1.712524      4.932193
  O      -4.460587     -2.819889      5.509765
  C      -6.675762     -4.205560      4.184175
  C      -7.218608     -3.772471      5.409296
  C      -8.160950     -2.753357      5.476686
  Cl     -8.703996     -2.274224      7.046486
  C      -8.603337     -2.095021      4.304864
  C      -9.533910     -0.945461      4.289570
  O     -10.424324     -0.726129      5.098979
  C      -9.309523      0.160507      3.234951
  O      -8.219326      0.425024      2.771526
  C      -8.101101     -2.558066      3.087314
  C      -7.175309     -3.600768      2.990110
  C      -6.653643     -3.900465      1.645266
  O      -7.021450     -3.343504      0.620992
  C      -2.144526     -6.066250      7.262313
  C      -0.900653     -6.613074      7.674412
  C      -0.447392     -6.492844      8.979867
  Cl      1.133783     -7.095973      9.301425
  C      -1.214072     -5.852747      9.998138
  C      -0.809372     -5.786532     11.417643
  O      -0.045548     -6.570492     11.968635
  C      -1.327866     -4.631864     12.302444
  O      -1.822356     -3.603548     11.893614
  C      -2.442079     -5.327125      9.604290
  C      -2.909432     -5.397384      8.282754
  C      -4.217443     -4.948397      7.999144
  O      -4.704023     -4.834888      6.845519
  H      -3.322904     -2.513363      0.529008
  H      -6.978004      3.067325      2.073453
  H      -5.437809      0.454764      3.867938
  H      -5.082398     -0.917166      5.575164
  H      -6.858886     -4.230661      6.326713
  H     -10.217814      0.779920      3.052429
  H      -8.405206     -2.084790      2.152766
  H      -5.857000     -4.669953      1.593746
  H      -0.239376     -7.094947      6.959723
  H      -1.109924     -4.819212     13.380665
  H      -3.083869     -4.851404     10.344973
  H      -4.889182     -4.717627      8.844002
  N      -2.024480     -3.860804      5.303915
  N      -1.072283     -3.221617      5.653289
  H      -0.289301     -3.133071      4.969570
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.804085769442
  N      -3.397638     -3.583947      3.006384
  C      -2.706882     -4.340410      1.955708
  C      -2.246137     -5.680323      2.478984
  N      -3.297296     -6.247643      3.367656
  C      -4.538800     -6.578149      2.592456
  C      -5.753987     -6.364156      3.474692
  N      -5.607789     -5.110807      4.215848
  Mo     -3.699110     -4.636442      4.911049
  N      -2.622087     -6.208358      5.996511
  C      -1.896767     -7.148348      5.148169
  C      -2.811552     -7.500401      4.014511
  H      -1.650281     -8.065099      5.705189
  H      -0.942057     -6.721585      4.789761
  H      -3.690144     -8.029049      4.406536
  H      -2.323094     -8.137221      3.260309
  H      -6.667581     -6.377875      2.860700
  H      -5.851252     -7.197363      4.195140
  H      -4.579872     -5.925813      1.715529
  H      -4.468528     -7.615438      2.230612
  H      -1.833727     -3.782597      1.577774
  H      -3.377600     -4.479549      1.090438
  H      -1.330802     -5.577539      3.073763
  H      -2.043323     -6.374351      1.646860
  C      -3.848817     -2.366120      2.633769
  C      -3.744634     -1.902601      1.288565
  C      -4.289982     -0.702939      0.868801
  Cl     -4.139741     -0.344230     -0.808036
  C      -4.944959      0.199531      1.766426
  C      -5.621327      1.448526      1.363971
  O      -5.787925      1.829598      0.210263
  C      -6.152674      2.438073      2.419814
  O      -5.639671      2.665481      3.496107
  C      -4.985292     -0.203629      3.092880
  C      -4.481196     -1.438734      3.548470
  C      -4.672164     -1.706514      4.911089
  O      -4.447185     -2.807549      5.497004
  C      -6.670350     -4.195180      4.191879
  C      -7.211521     -3.781409      5.423931
  C      -8.164754     -2.773369      5.506837
  Cl     -8.703763     -2.316367      7.084359
  C      -8.622059     -2.109036      4.344055
  C      -9.562743     -0.966949      4.344889
  O     -10.447952     -0.759734      5.162653
  C      -9.349824      0.149697      3.300151
  O      -8.263928      0.423073      2.830238
  C      -8.122198     -2.555687      3.119691
  C      -7.182997     -3.584237      3.006579
  C      -6.660777     -3.854931      1.655208
  O      -7.074689     -3.324841      0.634189
  C      -2.153931     -6.072929      7.264546
  C      -0.918929     -6.635003      7.682529
  C      -0.465592     -6.514984      8.987416
  Cl      1.106450     -7.138959      9.316074
  C      -1.225025     -5.859519     10.001954
  C      -0.821416     -5.792303     11.422184
  O      -0.066123     -6.581750     11.976643
  C      -1.319694     -4.622575     12.297961
  O      -1.797587     -3.588955     11.882401
  C      -2.445523     -5.320180      9.602943
  C      -2.911205     -5.391142      8.281057
  C      -4.215411     -4.929870      7.994370
  O      -4.699460     -4.816885      6.839646
  H      -3.267775     -2.509536      0.525527
  H      -6.998808      3.037914      2.011037
  H      -5.453731      0.447548      3.828461
  H      -5.083567     -0.908956      5.548613
  H      -6.844726     -4.247227      6.334496
  H     -10.261228      0.769191      3.133730
  H      -8.438725     -2.077962      2.191391
  H      -5.815336     -4.569937      1.597383
  H      -0.263272     -7.129945      6.971213
  H      -1.103659     -4.806151     13.377356
  H      -3.083118     -4.833266     10.340021
  H      -4.886505     -4.687839      8.836556
  N      -2.014231     -3.865636      5.308895
  N      -1.060503     -3.230594      5.661139
  H      -0.276338     -3.139958      4.979222
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.804539709048
  N      -3.370558     -3.572026      3.011735
  C      -2.655467     -4.326575      1.975466
  C      -2.218338     -5.674151      2.501208
  N      -3.291691     -6.230947      3.370868
  C      -4.527508     -6.537664      2.577984
  C      -5.746682     -6.326777      3.453016
  N      -5.596830     -5.086666      4.215134
  Mo     -3.685790     -4.623863      4.915619
  N      -2.626291     -6.209751      6.000250
  C      -1.918787     -7.166419      5.155033
  C      -2.835867     -7.495895      4.016267
  H      -1.697782     -8.088981      5.713093
  H      -0.952201     -6.761985      4.802662
  H      -3.727257     -8.006622      4.403215
  H      -2.358324     -8.140390      3.261723
  H      -6.655085     -6.323662      2.831175
  H      -5.858549     -7.169883      4.159923
  H      -4.557706     -5.872548      1.709892
  H      -4.462658     -7.570035      2.201227
  H      -1.770214     -3.771006      1.623036
  H      -3.304959     -4.458398      1.093054
  H      -1.311669     -5.585307      3.111013
  H      -2.010703     -6.367888      1.670045
  C      -3.831487     -2.362576      2.626710
  C      -3.710886     -1.901873      1.281684
  C      -4.269876     -0.713579      0.848204
  Cl     -4.089557     -0.353815     -0.825908
  C      -4.957692      0.179474      1.731292
  C      -5.648504      1.415704      1.314157
  O      -5.813735      1.784612      0.156349
  C      -6.180181      2.416026      2.359770
  O      -5.658061      2.663085      3.427360
  C      -5.008219     -0.216416      3.059856
  C      -4.488645     -1.439983      3.528430
  C      -4.677099     -1.699135      4.893797
  O      -4.434704     -2.791404      5.489310
  C      -6.662763     -4.174674      4.201981
  C      -7.202498     -3.769759      5.437273
  C      -8.165461     -2.771462      5.526648
  Cl     -8.701168     -2.323706      7.107946
  C      -8.637351     -2.110866      4.367749
  C      -9.591716     -0.979532      4.376760
  O     -10.475009     -0.785578      5.199634
  C      -9.397914      0.141855      3.333860
  O      -8.318857      0.430453      2.857166
  C      -8.141392     -2.552973      3.139893
  C      -7.190543     -3.569849      3.020369
  C      -6.673569     -3.832080      1.664658
  O      -7.127292     -3.336996      0.643124
  C      -2.155038     -6.079795      7.267594
  C      -0.930688     -6.664228      7.686431
  C      -0.474544     -6.551144      8.990576
  Cl      1.085424     -7.204612      9.320514
  C      -1.221625     -5.880389     10.004777
  C      -0.817147     -5.819121     11.425350
  O      -0.079812     -6.623491     11.982196
  C      -1.300429     -4.643089     12.300524
  O      -1.763266     -3.602605     11.884956
  C      -2.432143     -5.319545      9.605394
  C      -2.899389     -5.383973      8.283807
  C      -4.197945     -4.904451      7.999065
  O      -4.683275     -4.787348      6.845462
  H      -3.205959     -2.500907      0.530380
  H      -7.029652      3.007891      1.946624
  H      -5.497464      0.431033      3.785250
  H      -5.097192     -0.900652      5.524521
  H      -6.829258     -4.235776      6.344843
  H     -10.318145      0.750344      3.175022
  H      -8.472683     -2.081752      2.213448
  H      -5.792375     -4.503399      1.605798
  H      -0.285695     -7.173596      6.975349
  H      -1.093280     -4.832511     13.380720
  H      -3.061106     -4.821153     10.342321
  H      -4.864041     -4.652402      8.842308
  N      -1.999489     -3.863922      5.320554
  N      -1.044205     -3.234863      5.679294
  H      -0.258879     -3.142010      4.999336
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.804951729773
  N      -3.339345     -3.559554      3.018037
  C      -2.601058     -4.310306      1.996018
  C      -2.186395     -5.664590      2.523168
  N      -3.279897     -6.210160      3.374255
  C      -4.510238     -6.490318      2.563586
  C      -5.735942     -6.281525      3.429412
  N      -5.584547     -5.055197      4.214230
  Mo     -3.669658     -4.608842      4.919956
  N      -2.630570     -6.209605      6.005239
  C      -1.941334     -7.184360      5.164109
  C      -2.855744     -7.487431      4.017758
  H      -1.749721     -8.112724      5.723319
  H      -0.961674     -6.804446      4.820861
  H      -3.760866     -7.979075      4.397695
  H      -2.389038     -8.138825      3.262493
  H      -6.636760     -6.259635      2.796939
  H      -5.867092     -7.133761      4.122101
  H      -4.528449     -5.811352      1.705456
  H      -4.450848     -7.517118      2.170851
  H      -1.704861     -3.756482      1.669300
  H      -3.229471     -4.435857      1.097834
  H      -1.288279     -5.589322      3.146757
  H      -1.975598     -6.358594      1.693080
  C      -3.813347     -2.359877      2.622050
  C      -3.682244     -1.903290      1.275767
  C      -4.259278     -0.729221      0.828565
  Cl     -4.057848     -0.367463     -0.843179
  C      -4.979193      0.152540      1.698264
  C      -5.693189      1.370457      1.267488
  O      -5.894202      1.707631      0.105863
  C      -6.218709      2.382947      2.304515
  O      -5.677892      2.652827      3.357070
  C      -5.031556     -0.232727      3.029748
  C      -4.491710     -1.441986      3.511883
  C      -4.668412     -1.687648      4.881471
  O      -4.406440     -2.768968      5.488635
  C      -6.653186     -4.147413      4.212801
  C      -7.185006     -3.742503      5.451058
  C      -8.157383     -2.753476      5.544458
  Cl     -8.681791     -2.303795      7.129061
  C      -8.648719     -2.104527      4.387292
  C      -9.616823     -0.984137      4.400737
  O     -10.494531     -0.797514      5.230993
  C      -9.449285      0.132578      3.348793
  O      -8.380567      0.435046      2.857604
  C      -8.160544     -2.549212      3.156861
  C      -7.198326     -3.554680      3.033152
  C      -6.686179     -3.808239      1.673003
  O      -7.185309     -3.359885      0.651440
  C      -2.158665     -6.089080      7.272842
  C      -0.948477     -6.700663      7.694452
  C      -0.491330     -6.597955      8.998610
  Cl      1.052525     -7.287292      9.332205
  C      -1.224398     -5.910169     10.012265
  C      -0.821793     -5.859799     11.434258
  O      -0.101119     -6.679379     11.990410
  C      -1.276027     -4.671223     12.307512
  O      -1.713823     -3.620172     11.891333
  C      -2.421580     -5.322816      9.610640
  C      -2.888361     -5.378135      8.288548
  C      -4.180208     -4.878197      8.005391
  O      -4.666003     -4.757633      6.852356
  H      -3.150047     -2.493470      0.536183
  H      -7.084238      2.956535      1.898737
  H      -5.541524      0.410014      3.745082
  H      -5.093173     -0.886531      5.505686
  H      -6.801716     -4.202707      6.357297
  H     -10.380496      0.726290      3.196676
  H      -8.507823     -2.087595      2.231318
  H      -5.762409     -4.421556      1.611605
  H      -0.314819     -7.225797      6.984427
  H      -1.072271     -4.864627     13.387780
  H      -3.041392     -4.811685     10.346580
  H      -4.841391     -4.614242      8.848814
  N      -1.979450     -3.862438      5.327956
  N      -1.021302     -3.238140      5.687092
  H      -0.234031     -3.149872      5.009225
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.805316063997
  N      -3.313765     -3.549535      3.022506
  C      -2.551759     -4.296423      2.015295
  C      -2.158433     -5.656157      2.546365
  N      -3.270197     -6.188330      3.380888
  C      -4.494988     -6.443381      2.554564
  C      -5.728057     -6.239374      3.410996
  N      -5.575593     -5.026014      4.217065
  Mo     -3.656136     -4.591302      4.925791
  N      -2.636811     -6.206988      6.010488
  C      -1.964371     -7.196558      5.172539
  C      -2.877144     -7.476110      4.020502
  H      -1.800536     -8.129958      5.732503
  H      -0.972806     -6.840088      4.838826
  H      -3.794814     -7.950030      4.392952
  H      -2.420384     -8.133567      3.264278
  H      -6.620746     -6.200076      2.768159
  H      -5.876079     -7.101100      4.088225
  H      -4.501244     -5.749232      1.708824
  H      -4.440475     -7.463711      2.144313
  H      -1.646653     -3.742983      1.713617
  H      -3.157768     -4.418064      1.101721
  H      -1.268364     -5.593393      3.182318
  H      -1.945031     -6.351669      1.718027
  C      -3.800927     -2.360291      2.612980
  C      -3.656599     -1.906872      1.266410
  C      -4.248439     -0.745463      0.805854
  Cl     -4.020944     -0.379567     -0.861976
  C      -4.996899      0.125778      1.660894
  C      -5.727039      1.327815      1.214033
  O      -5.945678      1.638901      0.048435
  C      -6.234689      2.362567      2.239405
  O      -5.674019      2.649358      3.276646
  C      -5.057139     -0.250131      2.994550
  C      -4.502068     -1.446783      3.490971
  C      -4.672213     -1.679137      4.863334
  O      -4.389180     -2.747736      5.482862
  C      -6.649297     -4.125285      4.225328
  C      -7.176514     -3.723392      5.466637
  C      -8.161367     -2.747168      5.563372
  Cl     -8.679410     -2.298396      7.150720
  C      -8.670425     -2.109439      4.407853
  C      -9.653190     -1.002813      4.425003
  O     -10.527604     -0.826446      5.261290
  C      -9.505328      0.115046      3.371409
  O      -8.443619      0.428995      2.873481
  C      -8.182813     -2.548253      3.174660
  C      -7.206497     -3.539340      3.047918
  C      -6.686426     -3.777785      1.687753
  O      -7.205117     -3.354479      0.665763
  C      -2.161931     -6.096293      7.277629
  C      -0.963906     -6.733691      7.697779
  C      -0.503863     -6.641391      9.001648
  Cl      1.025481     -7.363141      9.332608
  C      -1.221020     -5.938667     10.016391
  C      -0.817496     -5.899547     11.438254
  O      -0.119007     -6.738245     11.994495
  C      -1.252671     -4.706983     12.316298
  O      -1.668875     -3.645899     11.903870
  C      -2.405374     -5.325245      9.616706
  C      -2.875251     -5.369834      8.294875
  C      -4.157652     -4.847106      8.015425
  O      -4.646119     -4.720389      6.864016
  H      -3.097269     -2.487827      0.539810
  H      -7.107248      2.929230      1.839627
  H      -5.586567      0.387783      3.699886
  H      -5.105348     -0.876378      5.479768
  H      -6.781142     -4.175929      6.371743
  H     -10.444318      0.697694      3.224034
  H      -8.538811     -2.089674      2.250951
  H      -5.732773     -4.344832      1.628595
  H      -0.342112     -7.271524      6.987164
  H      -1.056396     -4.909415     13.396246
  H      -3.013117     -4.801583     10.353791
  H      -4.810524     -4.570403      8.861198
  N      -1.964414     -3.855556      5.337431
  N      -1.003418     -3.235713      5.697827
  H      -0.217661     -3.145030      5.018711
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.805630632196
  N      -3.286795     -3.536675      3.035346
  C      -2.500734     -4.278230      2.042328
  C      -2.130527     -5.646249      2.571510
  N      -3.262394     -6.167318      3.386232
  C      -4.480281     -6.394126      2.542763
  C      -5.717776     -6.199323      3.392547
  N      -5.565698     -4.998493      4.218665
  Mo     -3.642370     -4.578906      4.935505
  N      -2.646234     -6.212456      6.014931
  C      -1.990492     -7.215125      5.179238
  C      -2.899111     -7.467862      4.016942
  H      -1.855389     -8.154102      5.737637
  H      -0.986868     -6.881451      4.857910
  H      -3.829025     -7.927755      4.376535
  H      -2.448747     -8.125911      3.257501
  H      -6.605739     -6.145297      2.744618
  H      -5.874368     -7.069716      4.056249
  H      -4.473520     -5.680096      1.714193
  H      -4.429300     -7.405568      2.110545
  H      -1.585519     -3.727142      1.768069
  H      -3.084283     -4.390761      1.113445
  H      -1.249574     -5.599011      3.221395
  H      -1.914443     -6.340379      1.742679
  C      -3.784526     -2.355706      2.615627
  C      -3.618228     -1.897992      1.272419
  C      -4.229897     -0.753241      0.797551
  Cl     -3.961564     -0.368973     -0.860140
  C      -5.024440      0.095004      1.633437
  C      -5.791070      1.265725      1.164292
  O      -6.037561      1.534214     -0.006051
  C      -6.299663      2.317206      2.171940
  O      -5.730494      2.626048      3.198032
  C      -5.094197     -0.273062      2.968780
  C      -4.514867     -1.451979      3.480119
  C      -4.678362     -1.673986      4.855538
  O      -4.368393     -2.730017      5.484216
  C      -6.640170     -4.099681      4.230619
  C      -7.157160     -3.692074      5.474213
  C      -8.146733     -2.721558      5.574934
  Cl     -8.648114     -2.264425      7.165592
  C      -8.673775     -2.096137      4.421119
  C      -9.659346     -0.992281      4.443897
  O     -10.525474     -0.815115      5.288736
  C      -9.530254      0.119548      3.381787
  O      -8.477760      0.433821      2.865657
  C      -8.198190     -2.542836      3.185257
  C      -7.214463     -3.526888      3.054395
  C      -6.700982     -3.759932      1.689775
  O      -7.258309     -3.385913      0.669185
  C      -2.168973     -6.110123      7.282173
  C      -0.983066     -6.770511      7.701957
  C      -0.519243     -6.686405      9.005028
  Cl      0.995704     -7.438091      9.334240
  C      -1.220707     -5.968853     10.020477
  C      -0.815091     -5.938260     11.442083
  O      -0.131135     -6.790181     11.996251
  C      -1.221217     -4.735241     12.319835
  O      -1.614229     -3.665481     11.907033
  C      -2.393303     -5.332765      9.621793
  C      -2.866201     -5.369576      8.300510
  C      -4.139828     -4.825247      8.024490
  O      -4.629201     -4.692070      6.873726
  H      -3.021236     -2.460040      0.561246
  H      -7.184517      2.865480      1.773941
  H      -5.653371      0.353116      3.661678
  H      -5.123808     -0.873703      5.466386
  H      -6.752475     -4.137585      6.378693
  H     -10.473541      0.698010      3.244760
  H      -8.566808     -2.091448      2.262913
  H      -5.712821     -4.264455      1.625447
  H      -0.372732     -7.321062      6.991233
  H      -1.023357     -4.939492     13.399183
  H      -2.989667     -4.796481     10.359109
  H      -4.785819     -4.536041      8.871172
  N      -1.946088     -3.860032      5.354171
  N      -0.982674     -3.248062      5.721730
  H      -0.195812     -3.153169      5.044161
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.805928915276
  N      -3.267595     -3.524627      3.039466
  C      -2.456652     -4.260026      2.061834
  C      -2.107457     -5.635029      2.589924
  N      -3.255080     -6.145622      3.390666
  C      -4.465783     -6.349142      2.531426
  C      -5.706866     -6.168371      3.377194
  N      -5.556397     -4.978080      4.221838
  Mo     -3.633674     -4.562815      4.938801
  N      -2.657019     -6.212793      6.018938
  C      -2.013682     -7.226579      5.185749
  C      -2.916466     -7.457332      4.013274
  H      -1.903554     -8.169372      5.743303
  H      -0.999955     -6.912403      4.877436
  H      -3.855799     -7.906098      4.361935
  H      -2.471815     -8.114981      3.250439
  H      -6.591870     -6.102744      2.727083
  H      -5.865632     -7.046948      4.028848
  H      -4.450030     -5.614396      1.722010
  H      -4.413353     -7.350818      2.077250
  H      -1.531962     -3.710457      1.817013
  H      -3.014448     -4.362422      1.116493
  H      -1.232956     -5.601710      3.249466
  H      -1.890711     -6.328912      1.761082
  C      -3.774650     -2.350861      2.608570
  C      -3.590907     -1.892936      1.267851
  C      -4.214941     -0.760270      0.780277
  Cl     -3.921878     -0.366659     -0.870706
  C      -5.037131      0.075992      1.599680
  C      -5.822816      1.226601      1.110633
  O      -6.104008      1.449695     -0.060922
  C      -6.305795      2.306126      2.100556
  O      -5.712752      2.630475      3.108056
  C      -5.119448     -0.285454      2.935343
  C      -4.527997     -1.453046      3.459260
  C      -4.689113     -1.665217      4.836362
  O      -4.356202     -2.708340      5.473904
  C      -6.637435     -4.086800      4.244712
  C      -7.147900     -3.680413      5.491124
  C      -8.147509     -2.719993      5.595275
  Cl     -8.643143     -2.264899      7.188572
  C      -8.688484     -2.103162      4.443070
  C      -9.686153     -1.010997      4.469140
  O     -10.552017     -0.844875      5.316823
  C      -9.568084      0.106210      3.411719
  O      -8.518242      0.435614      2.898447
  C      -8.214693     -2.546017      3.204852
  C      -7.223583     -3.520832      3.070837
  C      -6.710246     -3.746388      1.704133
  O      -7.270228     -3.370981      0.685591
  C      -2.177810     -6.117236      7.286214
  C      -1.001513     -6.796643      7.705416
  C      -0.534584     -6.721234      9.007445
  Cl      0.968722     -7.497527      9.334299
  C      -1.222940     -5.992904     10.024227
  C      -0.816769     -5.972491     11.445742
  O      -0.145074     -6.836132     11.996796
  C      -1.198354     -4.763337     12.326066
  O      -1.573603     -3.685939     11.916405
  C      -2.384449     -5.336698      9.626702
  C      -2.860167     -5.365148      8.305908
  C      -4.124655     -4.797985      8.034031
  O      -4.615932     -4.654973      6.885697
  H      -2.969524     -2.444516      0.569455
  H      -7.193141      2.854455      1.708569
  H      -5.702171      0.331743      3.617127
  H      -5.146953     -0.866678      5.440362
  H      -6.731635     -4.117131      6.394580
  H     -10.517837      0.675032      3.277982
  H      -8.592492     -2.097091      2.285174
  H      -5.719486     -4.246025      1.638286
  H      -0.400448     -7.355454      6.993257
  H      -1.003850     -4.974008     13.404850
  H      -2.970060     -4.789294     10.364549
  H      -4.761726     -4.496174      8.883280
  N      -1.934162     -3.858284      5.364936
  N      -0.962699     -3.260636      5.735282
  H      -0.176971     -3.168540      5.055860
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.806193570042
  N      -3.245355     -3.517540      3.046148
  C      -2.408099     -4.241635      2.082840
  C      -2.080471     -5.624971      2.605016
  N      -3.242521     -6.126783      3.389818
  C      -4.448590     -6.304663      2.516640
  C      -5.696249     -6.139117      3.358084
  N      -5.553525     -4.958773      4.221111
  Mo     -3.627551     -4.555073      4.942775
  N      -2.675734     -6.219522      6.023023
  C      -2.042917     -7.241429      5.190507
  C      -2.930686     -7.448789      4.005042
  H      -1.955702     -8.188898      5.744389
  H      -1.019829     -6.945916      4.895369
  H      -3.880513     -7.888886      4.334962
  H      -2.482994     -8.105440      3.243113
  H      -6.576166     -6.066493      2.701991
  H      -5.857774     -7.026572      3.996547
  H      -4.420982     -5.547906      1.728726
  H      -4.396772     -7.295160      2.038352
  H      -1.474607     -3.693027      1.871226
  H      -2.938439     -4.327919      1.120644
  H      -1.213275     -5.606553      3.274489
  H      -1.862956     -6.316094      1.774227
  C      -3.758271     -2.349273      2.607218
  C      -3.560967     -1.888905      1.269400
  C      -4.203632     -0.771558      0.770304
  Cl     -3.884756     -0.362593     -0.871846
  C      -5.058989      0.045546      1.574611
  C      -5.878387      1.164407      1.064687
  O      -6.185287      1.338830     -0.108369
  C      -6.358783      2.263592      2.033386
  O      -5.761528      2.605802      3.032266
  C      -5.143366     -0.306641      2.911920
  C      -4.531547     -1.458754      3.447419
  C      -4.682801     -1.659430      4.826574
  O      -4.326343     -2.689495      5.472414
  C      -6.635631     -4.070650      4.252753
  C      -7.140968     -3.668177      5.502983
  C      -8.144799     -2.713421      5.614366
  Cl     -8.635413     -2.262989      7.210671
  C      -8.696009     -2.098442      4.465896
  C      -9.698664     -1.012292      4.498548
  O     -10.561826     -0.851332      5.350247
  C      -9.588391      0.109519      3.444726
  O      -8.540343      0.441378      2.928909
  C      -8.225383     -2.534620      3.224089
  C      -7.228552     -3.502102      3.083880
  C      -6.704521     -3.707120      1.718610
  O      -7.272411     -3.348778      0.698338
  C      -2.194611     -6.131845      7.290177
  C      -1.029894     -6.831216      7.709060
  C      -0.557036     -6.757536      9.009392
  Cl      0.934330     -7.557404      9.333051
  C      -1.228191     -6.011965     10.024922
  C      -0.814700     -5.988861     11.443647
  O      -0.160811     -6.863351     11.999247
  C      -1.177596     -4.771038     12.320189
  O      -1.537214     -3.690111     11.906037
  C      -2.379802     -5.338243      9.628689
  C      -2.861328     -5.364666      8.309744
  C      -4.114201     -4.773902      8.038833
  O      -4.605158     -4.625924      6.890180
  H      -2.911298     -2.424273      0.583992
  H      -7.249482      2.802727      1.637032
  H      -5.744884      0.301563      3.585628
  H      -5.148203     -0.862088      5.426280
  H      -6.717202     -4.103695      6.403412
  H     -10.539421      0.676534      3.315007
  H      -8.607844     -2.082621      2.308137
  H      -5.696700     -4.172262      1.655816
  H      -0.439573     -7.403846      6.999131
  H      -0.986308     -4.980364     13.399652
  H      -2.952404     -4.776013     10.365649
  H      -4.742992     -4.454720      8.887716
  N      -1.921836     -3.872631      5.376106
  N      -0.939962     -3.295332      5.751574
  H      -0.150796     -3.212207      5.075786
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.806381307775
  N      -3.226689     -3.506202      3.055058
  C      -2.362655     -4.222651      2.108708
  C      -2.058432     -5.615541      2.623041
  N      -3.236082     -6.109729      3.390310
  C      -4.435728     -6.266438      2.503624
  C      -5.685572     -6.118546      3.343585
  N      -5.549826     -4.946581      4.219022
  Mo     -3.622890     -4.545892      4.948779
  N      -2.693928     -6.226192      6.025660
  C      -2.068534     -7.251422      5.192521
  C      -2.946671     -7.440494      3.996222
  H      -1.998903     -8.203255      5.741693
  H      -1.038550     -6.969563      4.908106
  H      -3.904321     -7.875405      4.309144
  H      -2.494945     -8.094763      3.234584
  H      -6.565771     -6.046300      2.688027
  H      -5.839958     -7.013762      3.972593
  H      -4.399439     -5.489805      1.735879
  H      -4.382182     -7.245832      2.003108
  H      -1.420808     -3.675862      1.931729
  H      -2.863360     -4.293160      1.129884
  H      -1.198872     -5.613870      3.302359
  H      -1.839633     -6.302436      1.789161
  C      -3.741290     -2.343542      2.604218
  C      -3.520013     -1.879129      1.271764
  C      -4.172360     -0.773724      0.758583
  Cl     -3.815062     -0.350914     -0.872534
  C      -5.063541      0.024815      1.542309
  C      -5.901107      1.120754      1.009327
  O      -6.218901      1.255506     -0.165675
  C      -6.392554      2.231342      1.958927
  O      -5.808824      2.580199      2.963313
  C      -5.167526     -0.324038      2.878922
  C      -4.543352     -1.463214      3.428480
  C      -4.701985     -1.659388      4.807314
  O      -4.325686     -2.678174      5.460274
  C      -6.635388     -4.062342      4.255889
  C      -7.137471     -3.670084      5.511362
  C      -8.141472     -2.717691      5.635484
  Cl     -8.625387     -2.280002      7.237369
  C      -8.700045     -2.094784      4.495208
  C      -9.703981     -1.010750      4.542551
  O     -10.562415     -0.857784      5.400774
  C      -9.612250      0.112571      3.488180
  O      -8.572706      0.444685      2.956076
  C      -8.235995     -2.521363      3.247571
  C      -7.238028     -3.486084      3.094629
  C      -6.724065     -3.681828      1.724500
  O      -7.286691     -3.294483      0.711696
  C      -2.209544     -6.143081      7.292414
  C      -1.053129     -6.856894      7.709641
  C      -0.575706     -6.785914      9.008787
  Cl      0.906547     -7.603722      9.329380
  C      -1.234196     -6.029336     10.024131
  C      -0.814314     -6.005881     11.440754
  O      -0.165265     -6.884555     11.995700
  C      -1.149296     -4.775879     12.311705
  O      -1.491590     -3.691446     11.891986
  C      -2.378755     -5.342837      9.630094
  C      -2.864745     -5.366044      8.312660
  C      -4.106803     -4.753538      8.043258
  O      -4.596183     -4.594536      6.895336
  H      -2.840254     -2.398170      0.603205
  H      -7.281436      2.764328      1.550177
  H      -5.793384      0.273439      3.540189
  H      -5.185739     -0.867886      5.400293
  H      -6.708399     -4.111073      6.406352
  H     -10.566303      0.676601      3.370166
  H      -8.625097     -2.063883      2.337082
  H      -5.727494     -4.167542      1.650713
  H      -0.472024     -7.439774      7.000582
  H      -0.949916     -4.979434     13.390732
  H      -2.941674     -4.771330     10.367362
  H      -4.728337     -4.423109      8.893173
  N      -1.915694     -3.882184      5.398950
  N      -0.927591     -3.326608      5.790569
  H      -0.136233     -3.236516      5.118427
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.806452133148
  N      -3.202266     -3.493499      3.062870
  C      -2.318288     -4.204028      2.130749
  C      -2.031553     -5.605018      2.633924
  N      -3.220852     -6.092745      3.386112
  C      -4.415041     -6.225023      2.487152
  C      -5.665992     -6.086425      3.325669
  N      -5.536721     -4.924119      4.214275
  Mo     -3.607908     -4.537140      4.950452
  N      -2.702686     -6.231937      6.028704
  C      -2.087195     -7.263920      5.195870
  C      -2.952037     -7.431891      3.985514
  H      -2.038210     -8.219555      5.740312
  H      -1.049799     -6.997023      4.923278
  H      -3.917580     -7.860477      4.282170
  H      -2.497267     -8.083880      3.223982
  H      -6.546436     -6.012507      2.670440
  H      -5.819523     -6.986429      3.947912
  H      -4.370793     -5.431877      1.735904
  H      -4.362150     -7.194511      1.967845
  H      -1.370062     -3.659363      1.982424
  H      -2.796919     -4.262786      1.140524
  H      -1.176846     -5.619560      3.319099
  H      -1.815460     -6.287167      1.795670
  C      -3.730258     -2.338824      2.605701
  C      -3.506608     -1.872258      1.273469
  C      -4.179780     -0.782792      0.753604
  Cl     -3.823432     -0.348775     -0.874897
  C      -5.093291     -0.001833      1.529309
  C      -5.956327      1.069151      0.983595
  O      -6.318470      1.148584     -0.182888
  C      -6.399800      2.221465      1.905376
  O      -5.793866      2.576660      2.894283
  C      -5.193552     -0.343757      2.867140
  C      -4.549181     -1.468895      3.422561
  C      -4.691250     -1.653296      4.804933
  O      -4.287592     -2.657615      5.463471
  C      -6.621531     -4.041486      4.261779
  C      -7.111578     -3.645520      5.520975
  C      -8.120723     -2.699088      5.652581
  Cl     -8.585124     -2.255590      7.258366
  C      -8.700327     -2.087791      4.515947
  C      -9.714951     -1.012593      4.567272
  O     -10.558645     -0.855073      5.438849
  C      -9.651486      0.096945      3.496704
  O      -8.624376      0.439522      2.945454
  C      -8.250756     -2.522939      3.266369
  C      -7.246257     -3.478578      3.104880
  C      -6.753739     -3.671240      1.725482
  O      -7.351987     -3.317511      0.720655
  C      -2.219938     -6.155760      7.296432
  C      -1.078308     -6.889232      7.719225
  C      -0.599897     -6.822216      9.017728
  Cl      0.866095     -7.667497      9.344974
  C      -1.245160     -6.049049     10.029920
  C      -0.824274     -6.022675     11.446925
  O      -0.194880     -6.910023     12.010006
  C      -1.140302     -4.780989     12.307118
  O      -1.466838     -3.694756     11.879049
  C      -2.378162     -5.345979      9.631317
  C      -2.862918     -5.367354      8.313909
  C      -4.096763     -4.736182      8.043343
  O      -4.583798     -4.572909      6.895359
  H      -2.805865     -2.373529      0.613136
  H      -7.276699      2.771539      1.492018
  H      -5.833704      0.244551      3.523170
  H      -5.177370     -0.861388      5.395492
  H      -6.673143     -4.082515      6.413097
  H     -10.614250      0.648641      3.389310
  H      -8.659699     -2.078784      2.357663
  H      -5.738938     -4.115644      1.635257
  H      -0.508419     -7.488133      7.013950
  H      -0.949151     -4.981166     13.388509
  H      -2.933311     -4.762796     10.365580
  H      -4.714390     -4.394216      8.891565
  N      -1.892387     -3.896800      5.404891
  N      -0.895456     -3.360854      5.800404
  H      -0.100001     -3.280229      5.131960
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.806530279527
  N      -3.181449     -3.487210      3.058369
  C      -2.285559     -4.199361      2.139335
  C      -2.017634     -5.603870      2.642686
  N      -3.215577     -6.077428      3.387182
  C      -4.407487     -6.196073      2.483333
  C      -5.662530     -6.056561      3.317253
  N      -5.530113     -4.904571      4.217121
  Mo     -3.599100     -4.520753      4.952262
  N      -2.711857     -6.225830      6.034071
  C      -2.105768     -7.261911      5.199975
  C      -2.967933     -7.418758      3.987876
  H      -2.068712     -8.220030      5.741258
  H      -1.065006     -7.006208      4.929704
  H      -3.939899     -7.835575      4.279930
  H      -2.516964     -8.077826      3.229800
  H      -6.538289     -5.972575      2.656787
  H      -5.827739     -6.962602      3.927986
  H      -4.357555     -5.397854      1.737558
  H      -4.358499     -7.161717      1.956327
  H      -1.333320     -3.657309      2.009409
  H      -2.747296     -4.254518      1.140812
  H      -1.166105     -5.630361      3.331188
  H      -1.806147     -6.287772      1.804471
  C      -3.713825     -2.341128      2.586162
  C      -3.482315     -1.880767      1.253094
  C      -4.161797     -0.800555      0.721066
  Cl     -3.801010     -0.381338     -0.911157
  C      -5.086711     -0.022386      1.485071
  C      -5.948844      1.043801      0.929188
  O      -6.286772      1.127869     -0.244423
  C      -6.437585      2.178820      1.851116
  O      -5.867974      2.534833      2.860802
  C      -5.193516     -0.355429      2.824760
  C      -4.543947     -1.471192      3.392457
  C      -4.686645     -1.642364      4.776190
  O      -4.275717     -2.635784      5.446507
  C      -6.619007     -4.026556      4.273638
  C      -7.123989     -3.658551      5.535603
  C      -8.143600     -2.724309      5.674584
  Cl     -8.628833     -2.315140      7.283095
  C      -8.719550     -2.098598      4.543804
  C      -9.752481     -1.041268      4.603712
  O     -10.604148     -0.911292      5.472088
  C      -9.696419      0.088491      3.553251
  O      -8.669207      0.458226      3.020915
  C      -8.251311     -2.502214      3.290740
  C      -7.233982     -3.442656      3.122224
  C      -6.719084     -3.602861      1.747499
  O      -7.293207     -3.210358      0.743051
  C      -2.226751     -6.157398      7.300841
  C      -1.097295     -6.910322      7.722915
  C      -0.618621     -6.850581      9.021816
  Cl      0.831187     -7.723005      9.350156
  C      -1.250595     -6.066518     10.033589
  C      -0.828610     -6.046490     11.450197
  O      -0.211587     -6.942594     12.013374
  C      -1.121186     -4.797787     12.309170
  O      -1.426924     -3.706278     11.879428
  C      -2.371454     -5.344164      9.635848
  C      -2.856935     -5.357202      8.318362
  C      -4.077714     -4.703345      8.047634
  O      -4.564366     -4.531628      6.900502
  H      -2.770945     -2.379505      0.602369
  H      -7.313031      2.716149      1.418362
  H      -5.838917      0.235314      3.473426
  H      -5.178228     -0.846637      5.357185
  H      -6.687944     -4.106802      6.423367
  H     -10.666910      0.625714      3.443081
  H      -8.653492     -2.045335      2.385579
  H      -5.710872     -4.062923      1.662923
  H      -0.538526     -7.520683      7.018951
  H      -0.931967     -4.999085     13.390606
  H      -2.916761     -4.752661     10.370664
  H      -4.686949     -4.348984      8.896926
  N      -1.884620     -3.892320      5.414122
  N      -0.878784     -3.376479      5.815369
  H      -0.083589     -3.299024      5.146636
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.806560267700
  N      -3.179828     -3.483755      3.060285
  C      -2.288524     -4.196143      2.137290
  C      -2.018611     -5.601270      2.638189
  N      -3.213398     -6.077486      3.385338
  C      -4.406721     -6.199551      2.484478
  C      -5.660802     -6.058700      3.319841
  N      -5.528261     -4.903952      4.215801
  Mo     -3.596926     -4.520357      4.952273
  N      -2.709181     -6.225686      6.032988
  C      -2.099833     -7.258904      5.198180
  C      -2.960976     -7.417669      3.985945
  H      -2.060833     -8.217788      5.737938
  H      -1.059708     -6.999719      4.928959
  H      -3.931442     -7.838168      4.277632
  H      -2.507247     -8.075071      3.227969
  H      -6.538134     -5.978259      2.661229
  H      -5.823446     -6.963418      3.933349
  H      -4.359261     -5.403815      1.736116
  H      -4.358284     -7.166761      1.960356
  H      -1.336793     -3.654387      2.004041
  H      -2.755268     -4.250989      1.141092
  H      -1.164414     -5.628887      3.323527
  H      -1.809642     -6.283354      1.797790
  C      -3.712202     -2.337253      2.590223
  C      -3.484035     -1.877524      1.256560
  C      -4.165571     -0.798286      0.725533
  Cl     -3.805195     -0.378018     -0.906602
  C      -5.088598     -0.020337      1.491709
  C      -5.954698      1.042963      0.936834
  O      -6.295219      1.125249     -0.236253
  C      -6.445445      2.178309      1.857992
  O      -5.877320      2.538277      2.866949
  C      -5.190968     -0.352040      2.832479
  C      -4.539271     -1.467130      3.399157
  C      -4.679047     -1.639118      4.783395
  O      -4.268393     -2.633610      5.452328
  C      -6.617507     -4.026688      4.270631
  C      -7.114149     -3.649242      5.533053
  C      -8.130418     -2.711806      5.672598
  Cl     -8.603619     -2.291398      7.281950
  C      -8.711545     -2.091471      4.541674
  C      -9.739720     -1.029803      4.602571
  O     -10.582975     -0.890504      5.477737
  C      -9.693393      0.090058      3.541141
  O      -8.672280      0.453508      2.993840
  C      -8.252581     -2.505376      3.288151
  C      -7.239390     -3.450817      3.118971
  C      -6.736466     -3.624949      1.741295
  O      -7.319622     -3.242118      0.738444
  C      -2.226842     -6.158895      7.300934
  C      -1.097306     -6.911190      7.724362
  C      -0.621694     -6.852322      9.024524
  Cl      0.828188     -7.723413      9.354948
  C      -1.255764     -6.069108     10.035419
  C      -0.835569     -6.049050     11.452542
  O      -0.219061     -6.944978     12.016471
  C      -1.128826     -4.799936     12.310985
  O      -1.433424     -3.708491     11.880433
  C      -2.376560     -5.347388      9.636450
  C      -2.859631     -5.359832      8.317894
  C      -4.080124     -4.707360      8.045379
  O      -4.565253     -4.534905      6.897465
  H      -2.774896     -2.377216      0.604078
  H      -7.322871      2.711731      1.424502
  H      -5.835514      0.238500      3.482179
  H      -5.168383     -0.842926      5.365567
  H      -6.674358     -4.093377      6.421087
  H     -10.664951      0.626418      3.435561
  H      -8.658540     -2.053449      2.382261
  H      -5.730054     -4.088039      1.651261
  H      -0.536466     -7.519862      7.020769
  H      -0.940478     -5.000564     13.392628
  H      -2.923345     -4.756592     10.370646
  H      -4.690880     -4.354209      8.894007
  N      -1.880839     -3.892147      5.411735
  N      -0.874524     -3.376806      5.812504
  H      -0.079268     -3.301331      5.143571
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.806578329711
  N      -3.174576     -3.479895      3.061989
  C      -2.282418     -4.192164      2.139355
  C      -2.014766     -5.599048      2.638413
  N      -3.210574     -6.073520      3.384989
  C      -4.403550     -6.192395      2.484527
  C      -5.656569     -6.051544      3.320318
  N      -5.523394     -4.897213      4.216361
  Mo     -3.590536     -4.515756      4.954047
  N      -2.706645     -6.223964      6.033630
  C      -2.098553     -7.257267      5.197921
  C      -2.959985     -7.414209      3.984935
  H      -2.061306     -8.217028      5.736132
  H      -1.058041     -6.998475      4.929706
  H      -3.931015     -7.833847      4.276085
  H      -2.506665     -8.071797      3.226859
  H      -6.534575     -5.971509      2.662658
  H      -5.819181     -6.956400      3.933836
  H      -4.355927     -5.395714      1.737223
  H      -4.356637     -7.158879      1.958885
  H      -1.330274     -3.650879      2.007968
  H      -2.748905     -4.246666      1.143214
  H      -1.159804     -5.630350      3.322828
  H      -1.808428     -6.280110      1.796536
  C      -3.712168     -2.336725      2.590419
  C      -3.488403     -1.879525      1.254946
  C      -4.175312     -0.804835      0.722377
  Cl     -3.820781     -0.388020     -0.911845
  C      -5.098433     -0.027004      1.488956
  C      -5.968770      1.032249      0.933232
  O      -6.317245      1.107494     -0.237994
  C      -6.452792      2.174577      1.849681
  O      -5.880669      2.540689      2.854075
  C      -5.196538     -0.355478      2.830951
  C      -4.540298     -1.467327      3.398901
  C      -4.675737     -1.636528      4.784021
  O      -4.260357     -2.628312      5.454540
  C      -6.612790     -4.020448      4.271646
  C      -7.105247     -3.638268      5.534051
  C      -8.121943     -2.701473      5.674004
  Cl     -8.589779     -2.277029      7.283928
  C      -8.707619     -2.085462      4.543113
  C      -9.737093     -1.025122      4.604091
  O     -10.574702     -0.881637      5.483903
  C      -9.703152      0.086307      3.533652
  O      -8.688391      0.450332      2.975257
  C      -8.251213     -2.502858      3.289632
  C      -7.237875     -3.448389      3.119736
  C      -6.738673     -3.623093      1.740356
  O      -7.327394     -3.244820      0.739058
  C      -2.226014     -6.160515      7.302525
  C      -1.099418     -6.916683      7.727009
  C      -0.626092     -6.861781      9.028181
  Cl      0.820040     -7.738318      9.360041
  C      -1.258927     -6.077762     10.039280
  C      -0.841016     -6.061230     11.457287
  O      -0.230040     -6.960735     12.021298
  C      -1.130777     -4.811806     12.316430
  O      -1.430439     -3.718751     11.886456
  C      -2.376452     -5.351445      9.639231
  C      -2.857218     -5.360746      8.319778
  C      -4.075119     -4.703727      8.046592
  O      -4.558269     -4.528884      6.898050
  H      -2.779336     -2.378788      0.602015
  H      -7.331350      2.705976      1.415841
  H      -5.841726      0.234769      3.480289
  H      -5.165189     -0.840030      5.365617
  H      -6.663029     -4.079477      6.422289
  H     -10.678269      0.617070      3.431241
  H      -8.658877     -2.053279      2.383274
  H      -5.730395     -4.081597      1.646202
  H      -0.538932     -7.525728      7.023410
  H      -0.944674     -5.014103     13.398166
  H      -2.922312     -4.759274     10.373021
  H      -4.685403     -4.348373      8.894578
  N      -1.873284     -3.891668      5.412955
  N      -0.865835     -3.378732      5.813958
  H      -0.070346     -3.304997      5.145008
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.806592271674
  N      -3.167029     -3.475173      3.061989
  C      -2.272609     -4.187396      2.141194
  C      -2.009029     -5.596192      2.638391
  N      -3.206118     -6.068171      3.384235
  C      -4.398886     -6.183021      2.484106
  C      -5.651256     -6.042628      3.320801
  N      -5.517282     -4.888388      4.216982
  Mo     -3.582595     -4.509123      4.955071
  N      -2.705335     -6.221369      6.034766
  C      -2.098087     -7.254689      5.198198
  C      -2.958262     -7.409497      3.983951
  H      -2.062952     -8.215523      5.734586
  H      -1.057071     -6.996292      4.931727
  H      -3.930066     -7.828197      4.273748
  H      -2.504720     -8.067480      3.226339
  H      -6.530151     -5.963292      2.664323
  H      -5.813316     -6.947638      3.934361
  H      -4.350834     -5.384453      1.738834
  H      -4.353624     -7.148289      1.955957
  H      -1.319365     -3.647240      2.013848
  H      -2.736759     -4.240682      1.144159
  H      -1.153479     -5.632379      3.321846
  H      -1.805776     -6.276144      1.794858
  C      -3.710519     -2.335673      2.587880
  C      -3.492187     -1.881212      1.250349
  C      -4.185671     -0.811532      0.716445
  Cl     -3.840768     -0.399834     -0.921001
  C      -5.109136     -0.034627      1.483544
  C      -5.984811      1.019751      0.927442
  O      -6.337761      1.090161     -0.242716
  C      -6.468759      2.164243      1.841409
  O      -5.900094      2.531288      2.847295
  C      -5.200841     -0.358464      2.826971
  C      -4.538679     -1.466185      3.396112
  C      -4.666723     -1.630426      4.782388
  O      -4.245139     -2.618109      5.455030
  C      -6.607262     -4.012629      4.274062
  C      -7.095536     -3.626183      5.536745
  C      -8.113845     -2.691180      5.677115
  Cl     -8.575923     -2.262501      7.287617
  C      -8.705067     -2.080476      4.546014
  C      -9.736769     -1.022693      4.606252
  O     -10.568154     -0.874344      5.491262
  C      -9.712684      0.082435      3.529228
  O      -8.702352      0.449552      2.964704
  C      -8.251766     -2.501645      3.292680
  C      -7.237285     -3.445700      3.122172
  C      -6.742494     -3.621459      1.741147
  O      -7.336394     -3.246732      0.741580
  C      -2.226802     -6.161949      7.304546
  C      -1.104884     -6.924380      7.730562
  C      -0.634245     -6.874086      9.032839
  Cl      0.805936     -7.759476      9.366894
  C      -1.264810     -6.088000     10.043818
  C      -0.849985     -6.075997     11.462857
  O      -0.247352     -6.980670     12.027399
  C      -1.133870     -4.825635     12.322608
  O      -1.426313     -3.730475     11.893025
  C      -2.377086     -5.354584      9.642255
  C      -2.855160     -5.359822      8.321708
  C      -4.068178     -4.694749      8.047049
  O      -4.548546     -4.516865      6.897655
  H      -2.782972     -2.379288      0.596768
  H      -7.345665      2.695276      1.403653
  H      -5.845179      0.232607      3.476564
  H      -5.154697     -0.832449      5.363226
  H      -6.649525     -4.063024      6.425171
  H     -10.691065      0.607738      3.429017
  H      -8.662630     -2.055931      2.385874
  H      -5.732900     -4.076120      1.642748
  H      -0.545770     -7.535162      7.027328
  H      -0.951652     -5.030065     13.404613
  H      -2.920940     -4.759694     10.375349
  H      -4.677342     -4.334866      8.893887
  N      -1.862967     -3.892149      5.412598
  N      -0.852010     -3.385783      5.813298
  H      -0.056569     -3.316919      5.143819
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.806596001456
  N      -3.162645     -3.471503      3.060742
  C      -2.265481     -4.183180      2.142301
  C      -2.004937     -5.592676      2.639284
  N      -3.202778     -6.062374      3.385232
  C      -4.395858     -6.174228      2.485757
  C      -5.647605     -6.034347      3.323699
  N      -5.512244     -4.880169      4.219941
  Mo     -3.575737     -4.501643      4.956776
  N      -2.704816     -6.217903      6.036864
  C      -2.098424     -7.251329      5.199596
  C      -2.957528     -7.404220      3.984796
  H      -2.065095     -8.212906      5.734759
  H      -1.056962     -6.993678      4.934438
  H      -3.930037     -7.821671      4.273840
  H      -2.504359     -8.062820      3.227486
  H      -6.527322     -5.955135      2.668366
  H      -5.809010     -6.939414      3.937269
  H      -4.347715     -5.373812      1.742395
  H      -4.352046     -7.138358      1.955276
  H      -1.311572     -3.643384      2.018740
  H      -2.726466     -4.235940      1.143879
  H      -1.149116     -5.631773      3.322069
  H      -1.803710     -6.272449      1.795077
  C      -3.710909     -2.335437      2.583632
  C      -3.497736     -1.884399      1.244108
  C      -4.195269     -0.817698      0.709236
  Cl     -3.857070     -0.410757     -0.930731
  C      -5.116999     -0.039535      1.477197
  C      -5.993659      1.014261      0.921727
  O      -6.350365      1.082591     -0.247428
  C      -6.476317      2.159992      1.835099
  O      -5.906828      2.529048      2.839716
  C      -5.203533     -0.359509      2.821840
  C      -4.537729     -1.464546      3.391824
  C      -4.657931     -1.623037      4.779354
  O      -4.230755     -2.606709      5.454118
  C      -6.602715     -4.005095      4.277823
  C      -7.089611     -3.616146      5.540402
  C      -8.110919     -2.684217      5.679926
  Cl     -8.571473     -2.253056      7.290157
  C      -8.706970     -2.079393      4.548000
  C      -9.742427     -1.025750      4.606264
  O     -10.571237     -0.875336      5.493595
  C      -9.729579      0.071840      3.521462
  O      -8.723947      0.440892      2.949685
  C      -8.254190     -2.502433      3.295196
  C      -7.236265     -3.442565      3.125511
  C      -6.741895     -3.617593      1.744350
  O      -7.337098     -3.244011      0.745090
  C      -2.227534     -6.162324      7.307067
  C      -1.110021     -6.931254      7.733532
  C      -0.641404     -6.885987      9.036627
  Cl      0.793203     -7.780116      9.371623
  C      -1.269408     -6.098505     10.048143
  C      -0.857571     -6.092779     11.468076
  O      -0.261178     -7.002510     12.031120
  C      -1.131917     -4.841318     12.329396
  O      -1.416811     -3.743641     11.901200
  C      -2.376227     -5.357456      9.646028
  C      -2.852337     -5.357723      8.324644
  C      -4.059599     -4.683269      8.049016
  O      -4.537453     -4.501600      6.899091
  H      -2.789038     -2.382320      0.589864
  H      -7.350305      2.693073      1.393994
  H      -5.845033      0.233772      3.472178
  H      -5.143103     -0.822701      5.359406
  H      -6.640406     -4.048377      6.429435
  H     -10.712220      0.588856      3.420236
  H      -8.668103     -2.060823      2.387818
  H      -5.731063     -4.069066      1.645064
  H      -0.552811     -7.543565      7.030157
  H      -0.952268     -5.048588     13.411286
  H      -2.917617     -4.760287     10.379062
  H      -4.666895     -4.318446      8.895065
  N      -1.853240     -3.891719      5.410236
  N      -0.837774     -3.392312      5.808656
  H      -0.041373     -3.335451      5.139369
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.806587420700
  N      -3.160526     -3.467119      3.059463
  C      -2.260136     -4.176240      2.142506
  C      -1.998895     -5.585444      2.639918
  N      -3.196127     -6.055579      3.387024
  C      -4.389873     -6.166237      2.488837
  C      -5.640609     -6.027628      3.328649
  N      -5.504173     -4.872285      4.223713
  Mo     -3.566031     -4.493225      4.959347
  N      -2.701073     -6.213769      6.039377
  C      -2.093071     -7.245851      5.201221
  C      -2.950392     -7.397882      3.985541
  H      -2.059995     -8.208178      5.734962
  H      -1.051465     -6.986764      4.938333
  H      -3.922753     -7.816151      4.273721
  H      -2.496562     -8.055508      3.227838
  H      -6.521787     -5.949685      2.675291
  H      -5.799370     -6.931966      3.943716
  H      -4.342514     -5.363951      1.747397
  H      -4.346852     -7.129309      1.956260
  H      -1.306768     -3.634924      2.021373
  H      -2.718674     -4.229689      1.143092
  H      -1.142560     -5.624921      3.321823
  H      -1.798217     -6.264909      1.795293
  C      -3.717898     -2.336462      2.579732
  C      -3.516070     -1.890304      1.236972
  C      -4.222973     -0.829712      0.701821
  Cl     -3.897339     -0.428157     -0.941822
  C      -5.143763     -0.052577      1.472278
  C      -6.027913      0.995730      0.918325
  O      -6.391750      1.058939     -0.248909
  C      -6.509588      2.143511      1.829864
  O      -5.942501      2.512807      2.835769
  C      -5.219223     -0.366781      2.818971
  C      -4.543657     -1.465613      3.389221
  C      -4.649815     -1.616040      4.778791
  O      -4.212848     -2.594203      5.454987
  C      -6.593470     -3.995844      4.279665
  C      -7.076418     -3.598162      5.541259
  C      -8.096819     -2.664753      5.677761
  Cl     -8.552724     -2.223999      7.286635
  C      -8.695611     -2.066423      4.543676
  C      -9.727824     -1.010212      4.597772
  O     -10.552644     -0.849796      5.487515
  C      -9.716932      0.079667      3.505343
  O      -8.711095      0.447779      2.932988
  C      -8.246577     -2.497679      3.292350
  C      -7.229606     -3.438945      3.125602
  C      -6.736708     -3.617694      1.744540
  O      -7.333859     -3.248769      0.744615
  C      -2.226878     -6.162933      7.310729
  C      -1.113295     -6.937560      7.738103
  C      -0.649020     -6.899583      9.042801
  Cl      0.781138     -7.800514      9.379029
  C      -1.277325     -6.113662     10.055472
  C      -0.871863     -6.117848     11.477203
  O      -0.285327     -7.035268     12.038188
  C      -1.141664     -4.869122     12.343896
  O      -1.415544     -3.766997     11.919990
  C      -2.378155     -5.364844      9.652178
  C      -2.849977     -5.357853      8.329122
  C      -4.050508     -4.673075      8.051495
  O      -4.523486     -4.485994      6.900359
  H      -2.808689     -2.386806      0.580173
  H      -7.393613      2.665578      1.395586
  H      -5.858114      0.227009      3.471210
  H      -5.130800     -0.813148      5.358958
  H      -6.624857     -4.024232      6.432064
  H     -10.698407      0.599242      3.406919
  H      -8.662635     -2.060858      2.383708
  H      -5.725126     -4.067100      1.645272
  H      -0.555687     -7.548756      7.034147
  H      -0.963457     -5.082059     13.424921
  H      -2.918654     -4.766874     10.385203
  H      -4.657167     -4.303611      8.895944
  N      -1.839359     -3.891045      5.404762
  N      -0.818645     -3.398080      5.798207
  H      -0.023232     -3.353052      5.127072
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.806603421247
  N      -3.159737     -3.469224      3.055152
  C      -2.260101     -4.179913      2.138755
  C      -1.998596     -5.588180      2.638199
  N      -3.196081     -6.057637      3.385202
  C      -4.389591     -6.169811      2.486319
  C      -5.640856     -6.029741      3.325180
  N      -5.504710     -4.874069      4.219719
  Mo     -3.567199     -4.494231      4.955435
  N      -2.701830     -6.213122      6.037542
  C      -2.093422     -7.245988      5.200697
  C      -2.950505     -7.399294      3.984930
  H      -2.060407     -8.207582      5.735750
  H      -1.051630     -6.987450      4.937745
  H      -3.923058     -7.817164      4.273168
  H      -2.496576     -8.057552      3.227834
  H      -6.521603     -5.951810      2.671246
  H      -5.800023     -6.933620      3.940822
  H      -4.341635     -5.368927      1.743498
  H      -4.346222     -7.133785      1.955515
  H      -1.306702     -3.638868      2.016308
  H      -2.718672     -4.234405      1.139343
  H      -1.142925     -5.625797      3.321143
  H      -1.796726     -6.269092      1.795035
  C      -3.712464     -2.336426      2.575242
  C      -3.506173     -1.890111      1.233308
  C      -4.207700     -0.826302      0.697455
  Cl     -3.876771     -0.425076     -0.945295
  C      -5.127849     -0.046934      1.466213
  C      -6.007041      1.004734      0.910621
  O      -6.364954      1.071439     -0.258264
  C      -6.487297      2.153416      1.821682
  O      -5.917156      2.523679      2.825550
  C      -5.208034     -0.362287      2.812464
  C      -4.537575     -1.463840      3.383550
  C      -4.648313     -1.615498      4.772721
  O      -4.215526     -2.595431      5.449162
  C      -6.595556     -3.999832      4.279808
  C      -7.076347     -3.607909      5.544051
  C      -8.099335     -2.678347      5.686537
  Cl     -8.552925     -2.244618      7.297955
  C      -8.703484     -2.078382      4.556325
  C      -9.740462     -1.026981      4.617706
  O     -10.561735     -0.872958      5.511779
  C      -9.731534      0.072587      3.534936
  O      -8.726715      0.445483      2.964046
  C      -8.256434     -2.503574      3.302102
  C      -7.236838     -3.441146      3.129427
  C      -6.748246     -3.615788      1.746357
  O      -7.349728     -3.246712      0.749092
  C      -2.227927     -6.160235      7.309048
  C      -1.113201     -6.932672      7.737463
  C      -0.649435     -6.892696      9.042309
  Cl      0.782507     -7.790391      9.379575
  C      -1.279571     -6.107015     10.054023
  C      -0.874719     -6.109001     11.475883
  O      -0.288941     -7.025734     12.038837
  C      -1.151752     -4.861967     12.342680
  O      -1.431890     -3.761342     11.918975
  C      -2.381509     -5.360426      9.649673
  C      -2.852767     -5.355133      8.326421
  C      -4.054120     -4.672336      8.047573
  O      -4.526471     -4.486136      6.896041
  H      -2.799362     -2.388875      0.577615
  H      -7.364844      2.682525      1.382954
  H      -5.847117      0.232504      3.463601
  H      -5.129121     -0.812116      5.352307
  H      -6.621249     -4.036118      6.432087
  H     -10.713848      0.591259      3.440354
  H      -8.677224     -2.065533      2.396246
  H      -5.736002     -4.062819      1.643317
  H      -0.554354     -7.543553      7.034264
  H      -0.980066     -5.075975     13.424547
  H      -2.923218     -4.762742     10.382079
  H      -4.661779     -4.303398      8.891541
  N      -1.841026     -3.890612      5.401110
  N      -0.821020     -3.395886      5.794165
  H      -0.029373     -3.339446      5.119369
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.806590961267
  N      -3.167629     -3.471378      3.060194
  C      -2.270490     -4.181627      2.140802
  C      -2.005063     -5.589346      2.639618
  N      -3.201263     -6.061398      3.387114
  C      -4.395394     -6.175913      2.488560
  C      -5.646355     -6.036850      3.327614
  N      -5.511206     -4.882110      4.223042
  Mo     -3.574638     -4.501196      4.958053
  N      -2.701744     -6.217147      6.037635
  C      -2.093291     -7.249052      5.199793
  C      -2.952858     -7.403122      3.985351
  H      -2.057715     -8.210351      5.735229
  H      -1.052211     -6.989527      4.934558
  H      -3.924543     -7.822279      4.274937
  H      -2.499548     -8.060120      3.226809
  H      -6.526593     -5.957965      2.673023
  H      -5.805792     -6.941413      3.942354
  H      -4.348717     -5.375864      1.744769
  H      -4.350661     -7.140327      1.958867
  H      -1.318194     -3.639391      2.014439
  H      -2.732132     -4.236480      1.142751
  H      -1.149331     -5.623854      3.322871
  H      -1.801450     -6.270368      1.797026
  C      -3.716798     -2.335314      2.583961
  C      -3.506719     -1.884448      1.244091
  C      -4.205943     -0.818233      0.710201
  Cl     -3.871285     -0.412312     -0.930763
  C      -5.128510     -0.041951      1.479078
  C      -6.008590      1.009421      0.924263
  O      -6.365400      1.077594     -0.244879
  C      -6.496803      2.151460      1.839023
  O      -5.921462      2.527978      2.837641
  C      -5.212389     -0.361873      2.824031
  C      -4.543735     -1.465456      3.393284
  C      -4.660394     -1.623234      4.781360
  O      -4.231363     -2.607025      5.454816
  C      -6.599835     -4.004798      4.277490
  C      -7.084143     -3.609112      5.539108
  C      -8.101948     -2.673094      5.676038
  Cl     -8.559276     -2.233186      7.284774
  C      -8.696942     -2.070349      4.542597
  C      -9.727206     -1.011361      4.598541
  O     -10.556086     -0.855238      5.484853
  C      -9.705878      0.086326      3.513896
  O      -8.696847      0.447665      2.943146
  C      -8.247756     -2.500267      3.290698
  C      -7.233836     -3.445340      3.123839
  C      -6.742425     -3.629951      1.742975
  O      -7.337466     -3.260347      0.742090
  C      -2.224694     -6.161503      7.308140
  C      -1.104887     -6.927781      7.733840
  C      -0.637799     -6.884727      9.037492
  Cl      0.800105     -7.774082      9.371264
  C      -1.269858     -6.102479     10.050648
  C      -0.861162     -6.101511     11.471453
  O      -0.264738     -7.012848     12.032001
  C      -1.141304     -4.855175     12.338141
  O      -1.429506     -3.756494     11.914721
  C      -2.377550     -5.362758      9.648937
  C      -2.851941     -5.360262      8.326909
  C      -4.058798     -4.685498      8.051008
  O      -4.534285     -4.500737      6.900584
  H      -2.799439     -2.382152      0.588149
  H      -7.372332      2.682358      1.398467
  H      -5.854903      0.229320      3.475257
  H      -5.143938     -0.822836      5.362634
  H      -6.635374     -4.039290      6.429316
  H     -10.685741      0.607574      3.408070
  H      -8.662425     -2.060876      2.382551
  H      -5.733223     -4.085823      1.646011
  H      -0.544703     -7.536027      7.029353
  H      -0.964047     -5.067427     13.419471
  H      -2.921121     -4.768539     10.382812
  H      -4.667377     -4.322116      8.896749
  N      -1.850756     -3.891331      5.405283
  N      -0.833964     -3.390450      5.798648
  H      -0.042786     -3.326958      5.123656
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.806603657516
  N      -3.164662     -3.470619      3.057372
  C      -2.266630     -4.182131      2.139843
  C      -2.003803     -5.590028      2.639533
  N      -3.200948     -6.059496      3.386920
  C      -4.395081     -6.172602      2.488285
  C      -5.645894     -6.032868      3.327587
  N      -5.510110     -4.878061      4.222833
  Mo     -3.572573     -4.497637      4.956994
  N      -2.703252     -6.214896      6.038087
  C      -2.095798     -7.247785      5.200686
  C      -2.954951     -7.401229      3.986031
  H      -2.061617     -8.209051      5.736296
  H      -1.054337     -6.989561      4.935779
  H      -3.927329     -7.818880      4.275392
  H      -2.502173     -8.059389      3.228167
  H      -6.526317     -5.954088      2.673255
  H      -5.805480     -6.937300      3.942505
  H      -4.347860     -5.372273      1.744804
  H      -4.351175     -7.136869      1.958226
  H      -1.313602     -3.640839      2.015045
  H      -2.726469     -4.236995      1.140999
  H      -1.148293     -5.625822      3.322950
  H      -1.801237     -6.271907      1.797376
  C      -3.712603     -2.334696      2.579320
  C      -3.501324     -1.885406      1.239100
  C      -4.198146     -0.818090      0.704178
  Cl     -3.862241     -0.414518     -0.937135
  C      -5.118449     -0.038611      1.472422
  C      -5.993947      1.016368      0.917355
  O      -6.348055      1.087526     -0.252424
  C      -6.476685      2.161160      1.831641
  O      -5.906610      2.528066      2.836817
  C      -5.203539     -0.357450      2.817525
  C      -4.537852     -1.462347      3.387673
  C      -4.654142     -1.618209      4.775927
  O      -4.225585     -2.601288      5.450679
  C      -6.600096     -4.002564      4.279830
  C      -7.084267     -3.609963      5.542537
  C      -8.106263     -2.678885      5.681801
  Cl     -8.563470     -2.242870      7.291636
  C      -8.706423     -2.078616      4.549716
  C      -9.742958     -1.025986      4.607757
  O     -10.572298     -0.875758      5.494699
  C      -9.734927      0.067990      3.519248
  O      -8.730287      0.437998      2.946325
  C      -8.256635     -2.504899      3.296831
  C      -7.238008     -3.444383      3.127651
  C      -6.747247     -3.624648      1.746020
  O      -7.344262     -3.254692      0.746451
  C      -2.226398     -6.159986      7.308629
  C      -1.108622     -6.928983      7.734881
  C      -0.642263     -6.887220      9.038818
  Cl      0.793045     -7.780410      9.373528
  C      -1.273011     -6.103613     10.051736
  C      -0.865430     -6.104525     11.472871
  O      -0.270608     -7.017288     12.032813
  C      -1.139653     -4.856572     12.339156
  O      -1.421407     -3.756421     11.915229
  C      -2.378347     -5.360770      9.649422
  C      -2.851947     -5.356903      8.327068
  C      -4.056115     -4.677930      8.050354
  O      -4.530288     -4.491704      6.899579
  H      -2.794668     -2.384824      0.583815
  H      -7.356327      2.689794      1.396603
  H      -5.843990      0.236448      3.468384
  H      -5.136171     -0.816245      5.356308
  H      -6.632506     -4.039076      6.431707
  H     -10.718477      0.583172      3.418256
  H      -8.674747     -2.066789      2.389646
  H      -5.736136     -4.075808      1.647285
  H      -0.549507     -7.538603      7.030730
  H      -0.959070     -5.068222     13.420045
  H      -2.920735     -4.765083     10.382956
  H      -4.663833     -4.311962      8.895592
  N      -1.847513     -3.891224      5.402705
  N      -0.828571     -3.393588      5.794871
  H      -0.035186     -3.340518      5.121596
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.806602640063
  N      -3.159730     -3.467472      3.053429
  C      -2.259788     -4.177625      2.137046
  C      -1.996397     -5.585281      2.637285
  N      -3.192911     -6.055447      3.385589
  C      -4.387024     -6.168905      2.487602
  C      -5.637655     -6.029220      3.327497
  N      -5.501995     -4.872219      4.220513
  Mo     -3.563699     -4.491299      4.955423
  N      -2.699721     -6.211017      6.038154
  C      -2.089288     -7.242721      5.201292
  C      -2.945584     -7.396930      3.985146
  H      -2.055155     -8.204380      5.736135
  H      -1.047733     -6.982495      4.939165
  H      -3.917570     -7.816226      4.273151
  H      -2.490692     -8.054338      3.227926
  H      -6.519299     -5.953329      2.674679
  H      -5.794602     -6.932328      3.944803
  H      -4.340078     -5.368265      1.744510
  H      -4.343356     -7.133138      1.957323
  H      -1.307131     -3.635503      2.013611
  H      -2.718619     -4.233342      1.137839
  H      -1.140289     -5.621445      3.319750
  H      -1.794392     -6.266779      1.794658
  C      -3.714777     -2.336193      2.572741
  C      -3.512483     -1.892145      1.229581
  C      -4.217472     -0.830896      0.693116
  Cl     -3.889472     -0.431578     -0.950641
  C      -5.136980     -0.051406      1.462598
  C      -6.019374      0.997648      0.907104
  O      -6.380795      1.061402     -0.260886
  C      -6.500125      2.146881      1.817192
  O      -5.926397      2.522321      2.817114
  C      -5.213244     -0.364319      2.809746
  C      -4.539365     -1.463472      3.381286
  C      -4.645226     -1.612482      4.771179
  O      -4.209598     -2.591122      5.447597
  C      -6.592544     -3.997828      4.280066
  C      -7.070988     -3.603535      5.544578
  C      -8.092944     -2.673103      5.687717
  Cl     -8.543327     -2.236984      7.299442
  C      -8.698394     -2.073852      4.557880
  C      -9.733393     -1.020680      4.619865
  O     -10.552557     -0.863804      5.515422
  C      -9.724600      0.077599      3.535855
  O      -8.719626      0.449486      2.964580
  C      -8.253632     -2.500871      3.303420
  C      -7.235192     -3.439599      3.130008
  C      -6.747588     -3.613604      1.746473
  O      -7.351573     -3.247938      0.749485
  C      -2.227275     -6.159189      7.310254
  C      -1.112782     -6.931820      7.739161
  C      -0.651624     -6.894759      9.044973
  Cl      0.780399     -7.792010      9.382908
  C      -1.284121     -6.111698     10.057309
  C      -0.882923     -6.118075     11.480203
  O      -0.299736     -7.037290     12.041791
  C      -1.160962     -4.873474     12.350100
  O      -1.441266     -3.771808     11.929232
  C      -2.384765     -5.363745      9.652204
  C      -2.853305     -5.355442      8.327934
  C      -4.052299     -4.669464      8.047687
  O      -4.521237     -4.479925      6.895231
  H      -2.806628     -2.391019      0.572897
  H      -7.381973      2.671190      1.381414
  H      -5.851944      0.230355      3.461345
  H      -5.124410     -0.808353      5.351046
  H      -6.615110     -4.031164      6.432475
  H     -10.705689      0.599030      3.443882
  H      -8.674998     -2.062502      2.397991
  H      -5.734674     -4.058857      1.642657
  H      -0.552067     -7.540587      7.035606
  H      -0.993222     -5.091208     13.431837
  H      -2.927509     -4.766964     10.384577
  H      -4.660987     -4.299992      8.890632
  N      -1.835648     -3.890439      5.396164
  N      -0.813235     -3.397328      5.785232
  H      -0.020027     -3.353635      5.111341
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.806612869310
  N      -3.162313     -3.468078      3.055476
  C      -2.262859     -4.178532      2.138713
  C      -1.999600     -5.586287      2.638634
  N      -3.196235     -6.056031      3.386866
  C      -4.390743     -6.169094      2.488959
  C      -5.641159     -6.030030      3.329162
  N      -5.505438     -4.874294      4.223456
  Mo     -3.566976     -4.493190      4.957017
  N      -2.700903     -6.212363      6.038831
  C      -2.091767     -7.244212      5.201252
  C      -2.949505     -7.397793      3.985862
  H      -2.057340     -8.205856      5.736130
  H      -1.050326     -6.984670      4.937758
  H      -3.921622     -7.816423      4.274510
  H      -2.495687     -8.055364      3.228128
  H      -6.522460     -5.952798      2.675909
  H      -5.798923     -6.933973      3.945146
  H      -4.344129     -5.368165      1.746105
  H      -4.346969     -7.133065      1.958278
  H      -1.310176     -3.636471      2.014834
  H      -2.721830     -4.233929      1.139521
  H      -1.143621     -5.622242      3.321345
  H      -1.797574     -6.268100      1.796292
  C      -3.714855     -2.335163      2.575669
  C      -3.508998     -1.888894      1.233704
  C      -4.211081     -0.825427      0.697827
  Cl     -3.880498     -0.424811     -0.945199
  C      -5.131377     -0.046401      1.466698
  C      -6.011311      1.004758      0.911331
  O      -6.368630      1.072158     -0.257715
  C      -6.493778      2.151630      1.823308
  O      -5.920334      2.525096      2.824151
  C      -5.211189     -0.361751      2.813012
  C      -4.540149     -1.462895      3.384050
  C      -4.649761     -1.614509      4.773324
  O      -4.216175     -2.594624      5.448999
  C      -6.595415     -3.999049      4.281041
  C      -7.076166     -3.603566      5.544266
  C      -8.097834     -2.672317      5.684409
  Cl     -8.551026     -2.233651      7.294659
  C      -8.700965     -2.074169      4.552738
  C      -9.736731     -1.021201      4.611467
  O     -10.559428     -0.865206      5.503759
  C      -9.726672      0.074900      3.525161
  O      -8.721898      0.442370      2.950711
  C      -8.254295     -2.502860      3.299555
  C      -7.236054     -3.442438      3.129373
  C      -6.747499     -3.622207      1.746933
  O      -7.347374     -3.254316      0.748303
  C      -2.226215     -6.159709      7.310154
  C      -1.110316     -6.931110      7.737384
  C      -0.646985     -6.893087      9.042440
  Cl      0.786426     -7.788891      9.378351
  C      -1.278798     -6.110609     10.055646
  C      -0.875162     -6.116061     11.477874
  O      -0.288581     -7.033804     12.038374
  C      -1.152988     -4.871499     12.347856
  O      -1.430440     -3.769171     11.926802
  C      -2.381191     -5.364238      9.652184
  C      -2.851756     -5.356663      8.328677
  C      -4.052243     -4.672365      8.050210
  O      -4.522905     -4.482819      6.898483
  H      -2.802578     -2.387647      0.577593
  H      -7.374152      2.678151      1.387227
  H      -5.850845      0.232327      3.464333
  H      -5.130159     -0.811362      5.353505
  H      -6.622015     -4.030581      6.433285
  H     -10.709375      0.591818      3.425056
  H      -8.674463     -2.066064      2.392762
  H      -5.735583     -4.070839      1.646262
  H      -0.550283     -7.539775      7.033174
  H      -0.976350     -5.087229     13.428584
  H      -2.923666     -4.768290     10.385444
  H      -4.660372     -4.304345      8.894218
  N      -1.839915     -3.890758      5.398623
  N      -0.818073     -3.396574      5.787780
  H      -0.027760     -3.343257      5.111125
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.806586286568
  N      -3.165959     -3.469602      3.057990
  C      -2.268378     -4.180955      2.139853
  C      -2.004254     -5.588618      2.639576
  N      -3.200715     -6.058309      3.387950
  C      -4.395649     -6.171817      2.490123
  C      -5.645772     -6.032912      3.330378
  N      -5.510286     -4.878440      4.225801
  Mo     -3.571957     -4.497216      4.958237
  N      -2.701813     -6.214649      6.038901
  C      -2.093948     -7.246638      5.200714
  C      -2.953819     -7.400162      3.986374
  H      -2.058638     -8.208048      5.735974
  H      -1.052780     -6.987600      4.935241
  H      -3.925859     -7.818416      4.276055
  H      -2.501145     -8.057738      3.227950
  H      -6.526560     -5.954340      2.676461
  H      -5.804582     -6.937629      3.945141
  H      -4.349437     -5.371377      1.746714
  H      -4.351551     -7.136000      1.959995
  H      -1.315899     -3.638962      2.013729
  H      -2.729016     -4.236432      1.141384
  H      -1.148310     -5.623473      3.322583
  H      -1.801919     -6.270990      1.797806
  C      -3.714159     -2.333816      2.580067
  C      -3.502959     -1.884342      1.239894
  C      -4.200622     -0.817658      0.704835
  Cl     -3.865248     -0.414534     -0.936749
  C      -5.122115     -0.039309      1.472796
  C      -5.999297      1.014072      0.917351
  O      -6.353013      1.084786     -0.252590
  C      -6.485343      2.157207      1.831817
  O      -5.911900      2.529352      2.833185
  C      -5.207147     -0.358173      2.817942
  C      -4.540356     -1.462260      3.388290
  C      -4.656312     -1.618427      4.776569
  O      -4.226801     -2.601541      5.450714
  C      -6.599381     -4.001987      4.280995
  C      -7.082451     -3.605611      5.542945
  C      -8.102678     -2.672420      5.680472
  Cl     -8.558263     -2.231368      7.289438
  C      -8.702186     -2.073655      4.547277
  C      -9.737173     -1.019128      4.603483
  O     -10.567800     -0.867549      5.488874
  C      -9.728407      0.071812      3.511889
  O      -8.722619      0.442306      2.941372
  C      -8.253876     -2.503927      3.295173
  C      -7.237159     -3.445939      3.127854
  C      -6.748092     -3.632296      1.746385
  O      -7.344959     -3.264530      0.745953
  C      -2.224373     -6.160029      7.309349
  C      -1.105506     -6.927952      7.734647
  C      -0.639447     -6.887594      9.038747
  Cl      0.797134     -7.779069      9.372408
  C      -1.271628     -6.106618     10.052829
  C      -0.864866     -6.109772     11.474211
  O      -0.267522     -7.022155     12.032066
  C      -1.139064     -4.863070     12.342226
  O      -1.431749     -3.764804     11.920789
  C      -2.377528     -5.364210      9.651245
  C      -2.850638     -5.358747      8.328723
  C      -4.054413     -4.678983      8.052397
  O      -4.527319     -4.490004      6.901524
  H      -2.796074     -2.383333      0.584534
  H      -7.366009      2.684209      1.396930
  H      -5.848835      0.234588      3.468651
  H      -5.138726     -0.817035      5.357387
  H      -6.631013     -4.033501      6.432851
  H     -10.710505      0.590062      3.412366
  H      -8.671928     -2.067431      2.387166
  H      -5.738242     -4.086820      1.648741
  H      -0.545381     -7.535745      7.029715
  H      -0.969058     -5.078765     13.424049
  H      -2.920598     -4.769985     10.385482
  H      -4.662647     -4.314150      8.897734
  N      -1.846528     -3.891324      5.401343
  N      -0.826403     -3.393822      5.790622
  H      -0.036963     -3.334636      5.113232
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.806616683540
  N      -3.162583     -3.468315      3.055076
  C      -2.263784     -4.179328      2.138019
  C      -1.999950     -5.586858      2.638291
  N      -3.196484     -6.056617      3.386651
  C      -4.390973     -6.170211      2.488614
  C      -5.641404     -6.030978      3.328630
  N      -5.506183     -4.875174      4.222822
  Mo     -3.567772     -4.493956      4.956418
  N      -2.701024     -6.212507      6.038560
  C      -2.091516     -7.244237      5.201147
  C      -2.949357     -7.398267      3.985724
  H      -2.056645     -8.205748      5.736234
  H      -1.050159     -6.984415      4.937479
  H      -3.921371     -7.817171      4.274381
  H      -2.495342     -8.055696      3.227993
  H      -6.522623     -5.954053      2.675228
  H      -5.799077     -6.934873      3.944757
  H      -4.344335     -5.369714      1.745334
  H      -4.346933     -7.134467      1.958522
  H      -1.311243     -3.637259      2.013021
  H      -2.723496     -4.235170      1.139188
  H      -1.143993     -5.622103      3.321147
  H      -1.797695     -6.269074      1.796357
  C      -3.713786     -2.334629      2.575547
  C      -3.506499     -1.887914      1.233922
  C      -4.207504     -0.823858      0.697892
  Cl     -3.875447     -0.422897     -0.944777
  C      -5.128255     -0.044915      1.466246
  C      -6.007954      1.006186      0.910438
  O      -6.365181      1.073406     -0.258640
  C      -6.492707      2.151527      1.822961
  O      -5.918734      2.526105      2.823100
  C      -5.209326     -0.360673      2.812390
  C      -4.539266     -1.462307      3.383611
  C      -4.650481     -1.614892      4.772669
  O      -4.218156     -2.595891      5.447916
  C      -6.596134     -3.999990      4.280704
  C      -7.076616     -3.605457      5.544317
  C      -8.097846     -2.673963      5.685544
  Cl     -8.550296     -2.236270      7.296306
  C      -8.700799     -2.074408      4.554568
  C      -9.736071     -1.020830      4.614579
  O     -10.560989     -0.867537      5.505192
  C      -9.727597      0.074558      3.527543
  O      -8.722866      0.444476      2.954657
  C      -8.254560     -2.502221      3.300905
  C      -7.236854     -3.442304      3.129628
  C      -6.748876     -3.621402      1.746834
  O      -7.350054     -3.254898      0.748499
  C      -2.226324     -6.159216      7.309953
  C      -1.109526     -6.929200      7.737256
  C      -0.646423     -6.890755      9.042404
  Cl      0.788078     -7.784684      9.378493
  C      -1.279440     -6.109297     10.055633
  C      -0.876057     -6.114564     11.477962
  O      -0.286330     -7.030788     12.037625
  C      -1.152999     -4.869501     12.347487
  O      -1.433346     -3.767936     11.926332
  C      -2.382762     -5.364291      9.652041
  C      -2.852994     -5.357083      8.328432
  C      -4.054074     -4.673828      8.049741
  O      -4.524107     -4.483734      6.897847
  H      -2.800035     -2.386958      0.578106
  H      -7.373769      2.677218      1.387308
  H      -5.849748      0.233082      3.463334
  H      -5.131325     -0.812149      5.352989
  H      -6.622630     -4.033728      6.432805
  H     -10.710102      0.592305      3.429618
  H      -8.674612     -2.064227      2.394602
  H      -5.737244     -4.070629      1.645567
  H      -0.548602     -7.537065      7.033043
  H      -0.976911     -5.085027     13.428352
  H      -2.926109     -4.769117     10.385283
  H      -4.662990     -4.306842      8.893624
  N      -1.840888     -3.890992      5.397885
  N      -0.819158     -3.395953      5.786217
  H      -0.027174     -3.347805      5.111043
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.806606455951
  N      -3.162488     -3.466946      3.054845
  C      -2.263286     -4.177326      2.137829
  C      -1.999261     -5.584840      2.637982
  N      -3.195171     -6.054643      3.387388
  C      -4.390374     -6.168128      2.490431
  C      -5.640139     -6.029483      3.331640
  N      -5.504495     -4.873252      4.225263
  Mo     -3.565169     -4.491559      4.957456
  N      -2.699584     -6.211226      6.039435
  C      -2.089777     -7.242384      5.201509
  C      -2.947556     -7.396335      3.986241
  H      -2.054543     -8.204149      5.736106
  H      -1.048574     -6.981959      4.937952
  H      -3.919333     -7.815614      4.275047
  H      -2.493480     -8.053535      3.228349
  H      -6.522088     -5.953254      2.679163
  H      -5.796664     -6.933216      3.948233
  H      -4.344592     -5.367150      1.747599
  H      -4.346684     -7.132120      1.959785
  H      -1.310914     -3.634920      2.013162
  H      -2.722833     -4.233251      1.138926
  H      -1.142693     -5.620417      3.319971
  H      -1.797851     -6.266944      1.795741
  C      -3.716128     -2.334783      2.574627
  C      -3.511930     -1.889556      1.232089
  C      -4.215328     -0.827049      0.696001
  Cl     -3.886053     -0.427235     -0.947473
  C      -5.135243     -0.047854      1.465181
  C      -6.016373      1.002344      0.909877
  O      -6.374016      1.069368     -0.259096
  C      -6.497252      2.150505      1.821052
  O      -5.923314      2.523821      2.821693
  C      -5.213430     -0.362103      2.811882
  C      -4.541076     -1.462315      3.383102
  C      -4.648483     -1.612842      4.772675
  O      -4.213358     -2.592322      5.448219
  C      -6.594171     -3.997769      4.282174
  C      -7.073842     -3.600217      5.545216
  C      -8.095089     -2.668498      5.684864
  Cl     -8.546812     -2.227328      7.294871
  C      -8.699056     -2.071896      4.552834
  C      -9.734408     -1.018523      4.610916
  O     -10.555097     -0.859979      5.504600
  C      -9.724206      0.076495      3.523543
  O      -8.720184      0.440253      2.945428
  C      -8.253522     -2.502584      3.299929
  C      -7.235664     -3.442679      3.130218
  C      -6.748052     -3.624058      1.747645
  O      -7.348349     -3.256779      0.749060
  C      -2.225128     -6.159258      7.310873
  C      -1.109221     -6.930824      7.737861
  C      -0.646775     -6.894437      9.043266
  Cl      0.786699     -7.790192      9.378959
  C      -1.279445     -6.113401     10.057071
  C      -0.877125     -6.120984     11.479657
  O      -0.291506     -7.039807     12.039371
  C      -1.155607     -4.877707     12.351249
  O      -1.439246     -3.776224     11.932122
  C      -2.381312     -5.366256      9.653701
  C      -2.850912     -5.356982      8.329837
  C      -4.050080     -4.670674      8.051079
  O      -4.519127     -4.478780      6.899061
  H      -2.805846     -2.388347      0.575628
  H      -7.381729      2.673325      1.388883
  H      -5.852688      0.232128      3.463437
  H      -5.128210     -0.809459      5.353091
  H      -6.619170     -4.026117      6.434496
  H     -10.707093      0.592720      3.421676
  H      -8.674265     -2.066857      2.392888
  H      -5.735124     -4.070419      1.646985
  H      -0.548542     -7.538413      7.033243
  H      -0.987693     -5.096869     13.432682
  H      -2.924030     -4.770846     10.387222
  H      -4.658533     -4.302548      8.894785
  N      -1.837100     -3.890680      5.396040
  N      -0.813534     -3.397751      5.782329
  H      -0.024072     -3.348053      5.104454
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.806617308168
  N      -3.162223     -3.466883      3.054859
  C      -2.262966     -4.177501      2.138032
  C      -1.999256     -5.585068      2.638222
  N      -3.195394     -6.054526      3.387416
  C      -4.390528     -6.167775      2.490265
  C      -5.640363     -6.029195      3.331335
  N      -5.504858     -4.873273      4.225289
  Mo     -3.565492     -4.491602      4.957432
  N      -2.699985     -6.211257      6.039528
  C      -2.090344     -7.242480      5.201574
  C      -2.948182     -7.396271      3.986263
  H      -2.055220     -8.204260      5.736156
  H      -1.049095     -6.982246      4.937947
  H      -3.920088     -7.815326      4.274984
  H      -2.494193     -8.053575      3.228405
  H      -6.522164     -5.952740      2.678659
  H      -5.797144     -6.933122      3.947613
  H      -4.344632     -5.366731      1.747514
  H      -4.346810     -7.131706      1.959524
  H      -1.310513     -3.635204      2.013460
  H      -2.722339     -4.233406      1.139049
  H      -1.142810     -5.620746      3.320387
  H      -1.797860     -6.267318      1.796103
  C      -3.715204     -2.334427      2.574551
  C      -3.509920     -1.888891      1.232253
  C      -4.212576     -0.825989      0.695994
  Cl     -3.882465     -0.426196     -0.947341
  C      -5.132794     -0.046764      1.464741
  C      -6.013241      1.003825      0.909112
  O      -6.370550      1.070938     -0.259962
  C      -6.495657      2.150979      1.820695
  O      -5.920133      2.526530      2.819586
  C      -5.212034     -0.361344      2.811293
  C      -4.540430     -1.461915      3.382697
  C      -4.648861     -1.612835      4.772136
  O      -4.214255     -2.592550      5.447697
  C      -6.594653     -3.997964      4.282351
  C      -7.074535     -3.600823      5.545430
  C      -8.096179     -2.669560      5.685189
  Cl     -8.548090     -2.228735      7.295246
  C      -8.700388     -2.073065      4.553225
  C      -9.736555     -1.020393      4.611463
  O     -10.559032     -0.864087      5.503871
  C      -9.728720      0.073412      3.522841
  O      -8.724212      0.442806      2.949198
  C      -8.254647     -2.503408      3.300267
  C      -7.236368     -3.443063      3.130485
  C      -6.748938     -3.624744      1.747876
  O      -7.349948     -3.258966      0.749175
  C      -2.225390     -6.159212      7.310941
  C      -1.109411     -6.930672      7.737883
  C      -0.646948     -6.894262      9.043291
  Cl      0.786553     -7.789957      9.378999
  C      -1.279689     -6.113349     10.057141
  C      -0.877304     -6.120988     11.479725
  O      -0.291100     -7.039606     12.039170
  C      -1.155177     -4.877529     12.351248
  O      -1.435095     -3.775206     11.931820
  C      -2.381689     -5.366343      9.653806
  C      -2.851258     -5.357053      8.329939
  C      -4.050440     -4.670728      8.051195
  O      -4.519337     -4.478495      6.899172
  H      -2.803589     -2.387753      0.576131
  H      -7.377327      2.676278      1.385826
  H      -5.851640      0.232858      3.462566
  H      -5.128921     -0.809590      5.352455
  H      -6.619726     -4.026747      6.434620
  H     -10.710875      0.591968      3.425916
  H      -8.675670     -2.067913      2.393243
  H      -5.736724     -4.072797      1.647136
  H      -0.548709     -7.538251      7.033268
  H      -0.982177     -5.095510     13.432117
  H      -2.924508     -4.771083     10.387369
  H      -4.658967     -4.302784      8.894928
  N      -1.837602     -3.890725      5.396323
  N      -0.813973     -3.397858      5.782522
  H      -0.024861     -3.347205      5.104288
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.806613253346
  N      -3.161425     -3.467610      3.054107
  C      -2.262607     -4.179076      2.137340
  C      -1.998878     -5.586510      2.637990
  N      -3.195545     -6.055763      3.386456
  C      -4.390059     -6.169150      2.488324
  C      -5.640437     -6.029918      3.328338
  N      -5.505526     -4.874165      4.222600
  Mo     -3.566752     -4.493014      4.955901
  N      -2.700910     -6.211809      6.038668
  C      -2.091029     -7.243360      5.201294
  C      -2.948600     -7.397450      3.985582
  H      -2.056041     -8.204912      5.736290
  H      -1.049653     -6.983317      4.937832
  H      -3.920680     -7.816409      4.273945
  H      -2.494340     -8.054815      3.227953
  H      -6.521707     -5.953277      2.674960
  H      -5.797911     -6.933838      3.944509
  H      -4.343277     -5.368600      1.745142
  H      -4.346036     -7.133393      1.958223
  H      -1.310052     -3.637086      2.012039
  H      -2.722352     -4.235275      1.138560
  H      -1.142922     -5.621664      3.320895
  H      -1.796802     -6.269130      1.796361
  C      -3.712546     -2.334070      2.574056
  C      -3.504885     -1.887706      1.232331
  C      -4.206090     -0.824094      0.695715
  Cl     -3.874076     -0.423867     -0.947144
  C      -5.127584     -0.045405      1.463418
  C      -6.007976      1.004714      0.906897
  O      -6.365448      1.070967     -0.262151
  C      -6.495260      2.148903      1.819374
  O      -5.922031      2.524182      2.819697
  C      -5.208851     -0.360557      2.809672
  C      -4.538471     -1.461645      3.381517
  C      -4.649677     -1.613845      4.770605
  O      -4.217105     -2.594688      5.445906
  C      -6.595482     -3.999166      4.281402
  C      -7.074784     -3.605128      5.545632
  C      -8.095918     -2.673800      5.688315
  Cl     -8.546612     -2.236703      7.299756
  C      -8.699940     -2.073696      4.558197
  C      -9.735230     -1.020131      4.619667
  O     -10.560522     -0.868344      5.510133
  C      -9.728562      0.075040      3.532408
  O      -8.725079      0.444171      2.956815
  C      -8.254812     -2.500905      3.303935
  C      -7.237257     -3.440921      3.131173
  C      -6.750470     -3.618944      1.747785
  O      -7.353865     -3.254456      0.750059
  C      -2.226728     -6.158778      7.310318
  C      -1.109998     -6.928660      7.737947
  C      -0.647913     -6.891073      9.043481
  Cl      0.786520     -7.784872      9.380135
  C      -1.281970     -6.110608     10.056827
  C      -0.879870     -6.117177     11.479542
  O      -0.289112     -7.033273     12.038306
  C      -1.155308     -4.871982     12.349332
  O      -1.435959     -3.770332     11.928584
  C      -2.385008     -5.365378      9.652820
  C      -2.854085     -5.357260      8.328809
  C      -4.054345     -4.672820      8.049450
  O      -4.522697     -4.480896      6.897174
  H      -2.798126     -2.386744      0.576859
  H      -7.378282      2.672155      1.384775
  H      -5.849872      0.233077      3.460195
  H      -5.130664     -0.811130      5.350827
  H      -6.619962     -4.033886      6.433461
  H     -10.712338      0.590072      3.432740
  H      -8.675638     -2.062337      2.398246
  H      -5.739020     -4.068321      1.645259
  H      -0.548326     -7.535864      7.033742
  H      -0.979572     -5.088011     13.430160
  H      -2.928949     -4.770665     10.385996
  H      -4.663928     -4.305970      8.892900
  N      -1.839485     -3.891172      5.396419
  N      -0.816706     -3.396940      5.783012
  H      -0.024980     -3.351472      5.107331
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.806620443213
  N      -3.161922     -3.466871      3.054294
  C      -2.263036     -4.177892      2.137359
  C      -1.999021     -5.585295      2.637847
  N      -3.195124     -6.054732      3.387101
  C      -4.390194     -6.168288      2.489805
  C      -5.640097     -6.029544      3.330676
  N      -5.504952     -4.873520      4.224526
  Mo     -3.565625     -4.491835      4.956804
  N      -2.700027     -6.211168      6.039299
  C      -2.089969     -7.242266      5.201516
  C      -2.947659     -7.396391      3.986053
  H      -2.054580     -8.203980      5.736195
  H      -1.048753     -6.981762      4.937951
  H      -3.919513     -7.815683      4.274634
  H      -2.493381     -8.053577      3.228272
  H      -6.521849     -5.953376      2.677901
  H      -5.796781     -6.933401      3.947108
  H      -4.344180     -5.367500      1.746816
  H      -4.346326     -7.132400      1.959432
  H      -1.310639     -3.635640      2.012114
  H      -2.722857     -4.234108      1.138601
  H      -1.142593     -5.620581      3.320103
  H      -1.797500     -6.267799      1.795977
  C      -3.714248     -2.334077      2.574008
  C      -3.508227     -1.888438      1.231837
  C      -4.210515     -0.825448      0.695330
  Cl     -3.879679     -0.425590     -0.947852
  C      -5.131279     -0.046450      1.463626
  C      -6.012095      1.003561      0.907510
  O      -6.369501      1.070076     -0.261561
  C      -6.496564      2.149646      1.819237
  O      -5.921462      2.525786      2.818161
  C      -5.211077     -0.360986      2.810155
  C      -4.539702     -1.461539      3.381845
  C      -4.648894     -1.612810      4.771198
  O      -4.214864     -2.592923      5.446561
  C      -6.594791     -3.998357      4.282208
  C      -7.074047     -3.602085      5.545795
  C      -8.095340     -2.670678      5.686826
  Cl     -8.546177     -2.230865      7.297482
  C      -8.699760     -2.072945      4.555653
  C      -9.735403     -1.019740      4.615320
  O     -10.558680     -0.865003      5.507208
  C      -9.728129      0.074496      3.527127
  O      -8.724187      0.443324      2.952156
  C      -8.254721     -2.502430      3.302137
  C      -7.236910     -3.442434      3.131054
  C      -6.750265     -3.623098      1.748002
  O      -7.352036     -3.256937      0.749910
  C      -2.225745     -6.158854      7.310881
  C      -1.109333     -6.929506      7.738084
  C      -0.647368     -6.893006      9.043678
  Cl      0.786695     -7.787619      9.379778
  C      -1.281098     -6.112815     10.057452
  C      -0.879222     -6.120494     11.480199
  O      -0.291445     -7.038344     12.039243
  C      -1.156827     -4.876846     12.351527
  O      -1.437491     -3.774738     11.932022
  C      -2.383528     -5.366559      9.653822
  C      -2.852523     -5.357320      8.329761
  C      -4.051843     -4.671358      8.050596
  O      -4.519925     -4.478464      6.898357
  H      -2.801760     -2.387408      0.575962
  H      -7.379341      2.673516      1.384908
  H      -5.851287      0.232968      3.461112
  H      -5.129223     -0.809772      5.351551
  H      -6.619035     -4.029016      6.434396
  H     -10.710864      0.591811      3.429257
  H      -8.675914     -2.065883      2.395675
  H      -5.737533     -4.069801      1.646452
  H      -0.547888     -7.536497      7.033542
  H      -0.983365     -5.094589     13.432371
  H      -2.927042     -4.771810     10.387284
  H      -4.661049     -4.304020      8.894098
  N      -1.837716     -3.890892      5.395494
  N      -0.813892     -3.397770      5.780816
  H      -0.023705     -3.351308      5.103486
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.806616170551
  N      -3.161649     -3.465819      3.054279
  C      -2.262125     -4.176551      2.137772
  C      -1.998588     -5.584063      2.638187
  N      -3.194674     -6.052980      3.387808
  C      -4.390124     -6.165845      2.490988
  C      -5.639622     -6.027718      3.332581
  N      -5.504191     -4.871896      4.226621
  Mo     -3.564142     -4.489984      4.957735
  N      -2.699550     -6.210220      6.040120
  C      -2.089816     -7.241174      5.201885
  C      -2.947653     -7.394824      3.986548
  H      -2.054486     -8.203091      5.736204
  H      -1.048618     -6.980719      4.938233
  H      -3.919580     -7.813856      4.275212
  H      -2.493677     -8.052089      3.228656
  H      -6.521690     -5.951553      2.680214
  H      -5.795915     -6.931773      3.948808
  H      -4.344507     -5.364395      1.748653
  H      -4.346542     -7.129543      1.959808
  H      -1.309678     -3.634220      2.013242
  H      -2.721304     -4.232677      1.138722
  H      -1.141953     -5.619887      3.320104
  H      -1.797689     -6.266612      1.796202
  C      -3.715196     -2.333894      2.573327
  C      -3.510240     -1.888929      1.230761
  C      -4.213412     -0.826562      0.694094
  Cl     -3.883864     -0.427526     -0.949540
  C      -5.133820     -0.047284      1.462568
  C      -6.014609      1.002847      0.906608
  O      -6.371725      1.069701     -0.262536
  C      -6.496914      2.150312      1.817790
  O      -5.920975      2.526225      2.816326
  C      -5.212735     -0.361197      2.809281
  C      -4.540604     -1.461210      3.381092
  C      -4.648091     -1.611329      4.770662
  O      -4.212440     -2.590457      5.446354
  C      -6.593928     -3.996608      4.283697
  C      -7.073415     -3.598817      5.546757
  C      -8.095424     -2.667954      5.686380
  Cl     -8.546851     -2.226311      7.296356
  C      -8.700512     -2.072555      4.554286
  C      -9.737448     -1.020612      4.612247
  O     -10.559390     -0.864119      5.505101
  C      -9.730440      0.072677      3.523112
  O      -8.726545      0.441284      2.947856
  C      -8.255047     -2.503419      3.301433
  C      -7.236306     -3.442574      3.131788
  C      -6.749142     -3.624539      1.749125
  O      -7.352434     -3.263344      0.750133
  C      -2.225050     -6.158832      7.311603
  C      -1.109364     -6.930831      7.738359
  C      -0.647519     -6.895783      9.044014
  Cl      0.785602     -7.792137      9.379605
  C      -1.280619     -6.115746     10.058328
  C      -0.879129     -6.125096     11.481164
  O      -0.293824     -7.044676     12.039966
  C      -1.156889     -4.882441     12.353852
  O      -1.436770     -3.779693     11.935520
  C      -2.382020     -5.367826      9.655077
  C      -2.850844     -5.357088      8.330953
  C      -4.048771     -4.668710      8.052010
  O      -4.516315     -4.474325      6.899801
  H      -2.803693     -2.387690      0.574803
  H      -7.379702      2.674558      1.383945
  H      -5.852313      0.233185      3.460432
  H      -5.128015     -0.807965      5.350933
  H      -6.618031     -4.023999      6.435989
  H     -10.713096      0.590138      3.425376
  H      -8.676694     -2.068710      2.394315
  H      -5.737983     -4.074964      1.648112
  H      -0.548437     -7.537897      7.033470
  H      -0.985001     -5.101782     13.434628
  H      -2.924879     -4.772872     10.388862
  H      -4.657424     -4.300532      8.895543
  N      -1.835619     -3.890614      5.394875
  N      -0.810387     -3.399247      5.778770
  H      -0.022335     -3.350690      5.099185
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.806621754005
  N      -3.161416     -3.466064      3.053946
  C      -2.262305     -4.177061      2.137217
  C      -1.998434     -5.584463      2.637781
  N      -3.194442     -6.053600      3.387382
  C      -4.389762     -6.166914      2.490407
  C      -5.639405     -6.028489      3.331714
  N      -5.504239     -4.872424      4.225488
  Mo     -3.564421     -4.490573      4.957093
  N      -2.699618     -6.210425      6.039759
  C      -2.089422     -7.241283      5.201767
  C      -2.947032     -7.395315      3.986263
  H      -2.053906     -8.203122      5.736208
  H      -1.048242     -6.980560      4.938274
  H      -3.918874     -7.814655      4.274785
  H      -2.492705     -8.052450      3.228471
  H      -6.521410     -5.952615      2.679243
  H      -5.795651     -6.932374      3.948215
  H      -4.344008     -5.365829      1.747717
  H      -4.346027     -7.130858      1.959705
  H      -1.309908     -3.634777      2.012117
  H      -2.721958     -4.233374      1.138397
  H      -1.141816     -5.619958      3.319774
  H      -1.797328     -6.267077      1.795904
  C      -3.714432     -2.333801      2.573192
  C      -3.509050     -1.888698      1.230734
  C      -4.211994     -0.826251      0.693983
  Cl     -3.881893     -0.426985     -0.949485
  C      -5.132740     -0.047182      1.462244
  C      -6.013950      1.002437      0.906007
  O      -6.371617      1.068550     -0.263007
  C      -6.498067      2.148955      1.817366
  O      -5.922478      2.525627      2.815818
  C      -5.211926     -0.361113      2.808947
  C      -4.539913     -1.461140      3.380869
  C      -4.648029     -1.611647      4.770370
  O      -4.213003     -2.591186      5.445881
  C      -6.594045     -3.997278      4.283094
  C      -7.072810     -3.600118      5.546615
  C      -8.094358     -2.668959      5.687399
  Cl     -8.544609     -2.228087      7.297931
  C      -8.699612     -2.072407      4.556028
  C      -9.735735     -1.019687      4.615314
  O     -10.558200     -0.864235      5.507839
  C      -9.729236      0.073846      3.526423
  O      -8.725670      0.442503      2.950663
  C      -8.254983     -2.502707      3.302658
  C      -7.236850     -3.442378      3.131821
  C      -6.750656     -3.623648      1.748698
  O      -7.353566     -3.259594      0.750523
  C      -2.225533     -6.158723      7.311424
  C      -1.109505     -6.929992      7.738568
  C      -0.648084     -6.894585      9.044373
  Cl      0.785502     -7.789970      9.380478
  C      -1.281968     -6.114883     10.058438
  C      -0.880834     -6.123897     11.481387
  O      -0.294118     -7.042652     12.040056
  C      -1.158243     -4.880807     12.353572
  O      -1.438235     -3.778242     11.934826
  C      -2.383772     -5.367729      9.654805
  C      -2.852167     -5.357361      8.330529
  C      -4.050461     -4.669767      8.051166
  O      -4.517587     -4.475420      6.898779
  H      -2.802504     -2.387567      0.574865
  H      -7.381332      2.672325      1.383444
  H      -5.851943      0.233026      3.459916
  H      -5.128115     -0.808430      5.350690
  H      -6.617222     -4.026169      6.435339
  H     -10.712054      0.591071      3.428944
  H      -8.676788     -2.067067      2.396048
  H      -5.738100     -4.070714      1.646941
  H      -0.547965     -7.536705      7.033859
  H      -0.985405     -5.099509     13.434324
  H      -2.927239     -4.773087     10.388387
  H      -4.659697     -4.302094      8.894494
  N      -1.835978     -3.890829      5.394474
  N      -0.810972     -3.398926      5.778240
  H      -0.022324     -3.351806      5.099209
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670596-bCwa/orca E -7752.806621178779
  N      -3.161409     -3.465820      3.053734
  C      -2.262422     -4.176918      2.136956
  C      -1.998390     -5.584232      2.637643
  N      -3.194275     -6.053321      3.387454
  C      -4.389711     -6.166744      2.490604
  C      -5.639260     -6.028409      3.332039
  N      -5.504195     -4.872322      4.225765
  Mo     -3.564236     -4.490309      4.957085
  N      -2.699446     -6.210150      6.039862
  C      -2.089083     -7.240849      5.201812
  C      -2.946706     -7.395006      3.986327
  H      -2.053345     -8.202703      5.736210
  H      -1.047960     -6.979931      4.938268
  H      -3.918492     -7.814474      4.274854
  H      -2.492294     -8.052070      3.228527
  H      -6.521341     -5.952709      2.679646
  H      -5.795314     -6.932303      3.948581
  H      -4.344091     -5.365661      1.747913
  H      -4.345952     -7.130700      1.959934
  H      -1.310078     -3.634601      2.011585
  H      -2.722254     -4.233380      1.138223
  H      -1.141677     -5.619598      3.319536
  H      -1.797381     -6.266969      1.795846
  C      -3.714359     -2.333567      2.572893
  C      -3.508882     -1.888552      1.230415
  C      -4.211837     -0.826173      0.693550
  Cl     -3.881627     -0.426987     -0.949925
  C      -5.132736     -0.047160      1.461671
  C      -6.014149      1.002189      0.905238
  O      -6.371606      1.068166     -0.263849
  C      -6.498516      2.148704      1.816438
  O      -5.922626      2.525859      2.814542
  C      -5.211971     -0.360956      2.808408
  C      -4.539896     -1.460871      3.380459
  C      -4.647973     -1.611332      4.769970
  O      -4.212859     -2.590873      5.445411
  C      -6.593991     -3.997200      4.283382
  C      -7.072582     -3.599983      5.546957
  C      -8.094087     -2.668815      5.687869
  Cl     -8.544051     -2.227817      7.298456
  C      -8.699498     -2.072289      4.556574
  C      -9.735608     -1.019532      4.616026
  O     -10.558260     -0.864411      5.508423
  C      -9.729301      0.073950      3.527079
  O      -8.725871      0.442490      2.951026
  C      -8.255076     -2.502660      3.303149
  C      -7.236992     -3.442388      3.132190
  C      -6.751071     -3.623834      1.748993
  O      -7.354194     -3.259950      0.750891
  C      -2.225395     -6.158516      7.311560
  C      -1.109221     -6.929606      7.738636
  C      -0.648001     -6.894470      9.044525
  Cl      0.785767     -7.789574      9.380577
  C      -1.282232     -6.115221     10.058718
  C      -0.881314     -6.124539     11.481729
  O      -0.294678     -7.043413     12.040286
  C      -1.159345     -4.881858     12.354297
  O      -1.439655     -3.779244     11.935896
  C      -2.384116     -5.368160      9.655118
  C      -2.852271     -5.357481      8.330761
  C      -4.050372     -4.669601      8.051316
  O      -4.517049     -4.474550      6.898871
  H      -2.802276     -2.387439      0.574626
  H      -7.381994      2.671809      1.382648
  H      -5.852121      0.233139      3.459294
  H      -5.128085     -0.808159      5.350321
  H      -6.616880     -4.026053      6.435609
  H     -10.712164      0.591099      3.429619
  H      -8.677032     -2.067066      2.396583
  H      -5.738298     -4.070419      1.647157
  H      -0.547431     -7.535978      7.033839
  H      -0.986816     -5.100936     13.435023
  H      -2.927778     -4.773790     10.388778
  H      -4.659798     -4.302133      8.894595
  N      -1.835612     -3.890790      5.393848
  N      -0.810090     -3.399173      5.776604
  H      -0.021212     -3.354656      5.097653
